For BMRB entry 17919: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 127.761 -4.541 RESID 2 (Q): HA 5.249 5.249 4.925 0.324 RESID 2 (Q): C 175.920 175.920 174.553 1.367 RESID 2 (Q): CA 55.080 55.080 54.942 0.138 RESID 2 (Q): CB 30.760 30.760 30.342 0.418 RESID 2 (Q): H 8.900 8.900 8.770 0.130 RESID 3 (I): N 115.340 115.340 119.948 -4.608 RESID 3 (I): HA 4.213 4.213 4.205 0.008 RESID 3 (I): C 172.450 172.450 173.557 -1.107 RESID 3 (I): CA 59.570 59.570 59.652 -0.082 RESID 3 (I): CB 42.210 42.210 40.969 1.241 RESID 3 (I): H 8.320 8.320 7.727 0.593 RESID 4 (F): N 118.110 118.110 120.370 -2.260 RESID 4 (F): HA 5.630 5.630 5.288 0.342 RESID 4 (F): C 175.320 175.320 175.398 -0.078 RESID 4 (F): CA 55.210 55.210 55.486 -0.276 RESID 4 (F): CB 41.480 41.480 42.024 -0.544 RESID 4 (F): H 8.610 8.610 7.997 0.613 RESID 5 (V): N 121.000 121.000 121.716 -0.716 RESID 5 (V): HA 4.725 4.725 4.658 0.067 RESID 5 (V): C 174.870 174.870 174.700 0.170 RESID 5 (V): CA 60.620 60.620 61.556 -0.936 RESID 5 (V): CB 34.230 34.230 33.830 0.400 RESID 5 (V): H 9.300 9.300 9.040 0.260 RESID 6 (K): N 127.520 127.520 128.667 -1.147 RESID 6 (K): HA 5.367 5.367 5.261 0.106 RESID 6 (K): C 177.140 177.140 176.362 0.778 RESID 6 (K): CA 54.520 54.520 54.278 0.242 RESID 6 (K): CB 35.050 35.050 36.126 -1.076 RESID 6 (K): H 8.820 8.820 9.329 -0.509 RESID 7 (T): N 115.400 115.400 116.181 -0.781 RESID 7 (T): HA 4.970 4.970 4.722 0.248 RESID 7 (T): C 176.910 176.910 176.198 0.712 RESID 7 (T): CA 60.470 60.470 60.776 -0.306 RESID 7 (T): CB 70.630 70.630 70.356 0.274 RESID 7 (T): H 8.730 8.730 8.551 0.179 RESID 8 (L): N 121.330 121.330 120.920 0.410 RESID 8 (L): HA 4.310 4.310 4.530 -0.220 RESID 8 (L): C 178.800 178.800 177.700 1.100 RESID 8 (L): CA 57.580 57.580 56.794 0.786 RESID 8 (L): CB 41.970 41.970 42.134 -0.164 RESID 8 (L): H 9.100 9.100 8.778 0.322 RESID 9 (T): N 105.590 105.590 110.209 -4.619 RESID 9 (T): HA 4.428 4.428 4.406 0.022 RESID 9 (T): C 175.520 175.520 174.576 0.944 RESID 9 (T): CA 61.400 61.400 61.761 -0.361 RESID 9 (T): CB 69.140 69.140 69.076 0.064 RESID 9 (T): H 7.630 7.630 7.955 -0.325 RESID 10 (G): N 108.890 108.890 110.668 -1.778 RESID 10 (G): C 174.070 174.070 172.723 1.347 RESID 10 (G): CA 45.460 45.460 44.609 0.851 RESID 10 (G): H 7.810 7.810 7.409 0.401 RESID 11 (K): N 121.600 121.600 120.112 1.488 RESID 11 (K): HA 4.361 4.361 3.993 0.368 RESID 11 (K): C 175.940 175.940 175.330 0.610 RESID 11 (K): CA 56.280 56.280 57.706 -1.426 RESID 11 (K): CB 33.200 33.200 32.706 0.494 RESID 11 (K): H 7.280 7.280 8.361 -1.081 RESID 12 (T): N 120.440 120.440 116.530 3.910 RESID 12 (T): HA 5.046 5.046 4.823 0.223 RESID 12 (T): C 174.320 174.320 174.184 0.136 RESID 12 (T): CA 62.390 62.390 61.323 1.067 RESID 12 (T): CB 69.910 69.910 70.306 -0.396 RESID 12 (T): H 8.650 8.650 8.170 0.480 RESID 13 (I): N 127.110 127.110 125.149 1.961 RESID 13 (I): HA 4.544 4.544 4.558 -0.014 RESID 13 (I): C 175.220 175.220 174.964 0.256 RESID 13 (I): CA 59.980 59.980 60.343 -0.363 RESID 13 (I): CB 40.950 40.950 41.812 -0.862 RESID 13 (I): H 9.450 9.450 9.172 0.278 RESID 14 (T): N 121.520 121.520 122.942 -1.422 RESID 14 (T): HA 4.964 4.964 4.905 0.059 RESID 14 (T): C 173.790 173.790 173.897 -0.107 RESID 14 (T): CA 61.940 61.940 62.160 -0.221 RESID 14 (T): CB 69.650 69.650 69.690 -0.040 RESID 14 (T): H 8.710 8.710 8.301 0.409 RESID 15 (L): N 124.800 124.800 127.419 -2.619 RESID 15 (L): HA 4.780 4.780 4.664 0.116 RESID 15 (L): C 174.670 174.670 175.187 -0.517 RESID 15 (L): CA 52.830 52.830 54.109 -1.280 RESID 15 (L): CB 47.070 47.070 44.976 2.094 RESID 15 (L): H 8.710 8.710 8.345 0.365 RESID 16 (E): N 122.160 122.160 123.713 -1.553 RESID 16 (E): HA 4.917 4.917 4.804 0.113 RESID 16 (E): C 175.860 175.860 176.461 -0.601 RESID 16 (E): CA 54.820 54.820 55.253 -0.433 RESID 16 (E): CB 29.450 29.450 30.517 -1.067 RESID 16 (E): H 8.140 8.140 8.577 -0.437 RESID 17 (V): N 117.210 117.210 120.584 -3.374 RESID 17 (V): HA 4.714 4.714 4.751 -0.037 RESID 17 (V): C 174.160 174.160 175.535 -1.375 RESID 17 (V): CA 58.430 58.430 59.112 -0.682 RESID 17 (V): CB 36.400 36.400 34.014 2.386 RESID 17 (V): H 8.900 8.900 8.759 0.141 RESID 18 (E): N 118.990 118.990 119.456 -0.466 RESID 18 (E): HA 5.079 5.079 4.908 0.171 RESID 18 (E): C 176.160 176.160 175.961 0.199 RESID 18 (E): CA 52.720 52.720 52.439 0.281 RESID 18 (E): CB 30.310 30.310 30.844 -0.534 RESID 18 (E): H 8.640 8.640 8.162 0.478 RESID 19 (P): HA 4.141 4.141 4.194 -0.053 RESID 19 (P): C 175.310 175.310 177.766 -2.456 RESID 19 (P): CA 65.470 65.470 65.623 -0.153 RESID 19 (P): CB 31.950 31.950 31.979 -0.029 RESID 20 (S): N 103.400 103.400 109.269 -5.869 RESID 20 (S): HA 4.370 4.370 4.339 0.031 RESID 20 (S): C 174.660 174.660 174.178 0.482 RESID 20 (S): CA 57.400 57.400 58.225 -0.825 RESID 20 (S): CB 63.370 63.370 62.952 0.418 RESID 20 (S): H 7.040 7.040 7.929 -0.889 RESID 21 (D): N 123.480 123.480 124.173 -0.693 RESID 21 (D): HA 4.695 4.695 4.717 -0.022 RESID 21 (D): C 176.360 176.360 175.816 0.544 RESID 21 (D): CA 55.700 55.700 55.218 0.482 RESID 21 (D): CB 40.800 40.800 42.241 -1.441 RESID 21 (D): H 8.030 8.030 7.927 0.103 RESID 22 (T): N 108.800 108.800 113.363 -4.563 RESID 22 (T): HA 4.920 4.920 4.719 0.201 RESID 22 (T): C 176.750 176.750 175.765 0.985 RESID 22 (T): CA 59.690 59.690 60.958 -1.268 RESID 22 (T): CB 71.200 71.200 70.215 0.985 RESID 22 (T): H 7.900 7.900 8.375 -0.475 RESID 23 (I): N 121.190 121.190 121.190 0.000 RESID 23 (I): HA 3.657 3.657 3.880 -0.223 RESID 23 (I): C 179.040 179.040 177.475 1.565 RESID 23 (I): CA 62.260 62.260 61.257 1.003 RESID 23 (I): CB 34.350 34.350 36.455 -2.105 RESID 23 (I): H 8.560 8.560 8.918 -0.358 RESID 24 (E): N 120.830 120.830 120.679 0.151 RESID 24 (E): HA 3.917 3.917 3.873 0.044 RESID 24 (E): C 178.640 178.640 178.468 0.172 RESID 24 (E): CA 60.220 60.220 60.085 0.135 RESID 24 (E): CB 28.280 28.280 29.483 -1.203 RESID 24 (E): H 9.760 9.760 8.358 1.402 RESID 25 (N): N 120.570 120.570 117.690 2.880 RESID 25 (N): HA 4.525 4.525 4.461 0.064 RESID 25 (N): C 178.380 178.380 177.914 0.466 RESID 25 (N): CA 56.060 56.060 56.323 -0.263 RESID 25 (N): CB 38.450 38.450 38.263 0.187 RESID 25 (N): H 7.920 7.920 7.654 0.266 RESID 26 (V): N 121.710 121.710 119.045 2.665 RESID 26 (V): HA 3.397 3.397 3.588 -0.191 RESID 26 (V): C 177.950 177.950 177.901 0.049 RESID 26 (V): CA 67.660 67.660 66.791 0.869 RESID 26 (V): CB 30.840 30.840 31.156 -0.316 RESID 26 (V): H 8.070 8.070 7.671 0.399 RESID 27 (K): N 118.860 118.860 119.929 -1.069 RESID 27 (K): HA 4.580 4.580 4.163 0.417 RESID 27 (K): C 180.550 180.550 179.112 1.438 RESID 27 (K): CA 59.250 59.250 59.473 -0.223 RESID 27 (K): CB 33.730 33.730 32.203 1.528 RESID 27 (K): H 8.560 8.560 7.576 0.984 RESID 28 (A): N 123.440 123.440 123.063 0.377 RESID 28 (A): HA 4.160 4.160 3.985 0.175 RESID 28 (A): C 180.300 180.300 179.225 1.075 RESID 28 (A): CA 55.370 55.370 55.254 0.116 RESID 28 (A): CB 17.710 17.710 18.273 -0.563 RESID 28 (A): H 8.060 8.060 8.571 -0.511 RESID 29 (K): N 119.940 119.940 119.665 0.275 RESID 29 (K): HA 4.207 4.207 3.906 0.301 RESID 29 (K): C 180.320 180.320 179.089 1.231 RESID 29 (K): CA 59.650 59.650 59.626 0.024 RESID 29 (K): CB 33.290 33.290 32.263 1.027 RESID 29 (K): H 7.850 7.850 7.829 0.021 RESID 30 (I): N 121.080 121.080 119.694 1.386 RESID 30 (I): HA 3.507 3.507 3.634 -0.127 RESID 30 (I): C 178.310 178.310 177.605 0.705 RESID 30 (I): CA 66.150 66.150 65.436 0.714 RESID 30 (I): CB 36.800 36.800 37.672 -0.872 RESID 30 (I): H 8.280 8.280 8.262 0.018 RESID 31 (Q): N 123.490 123.490 119.972 3.518 RESID 31 (Q): HA 3.829 3.829 3.929 -0.100 RESID 31 (Q): C 178.890 178.890 177.936 0.954 RESID 31 (Q): CA 60.000 60.000 59.123 0.877 RESID 31 (Q): CB 27.720 27.720 28.284 -0.564 RESID 31 (Q): H 8.580 8.580 8.254 0.326 RESID 32 (D): N 119.360 119.360 120.111 -0.751 RESID 32 (D): HA 4.354 4.354 4.388 -0.034 RESID 32 (D): C 177.250 177.250 178.430 -1.180 RESID 32 (D): CA 57.190 57.190 56.998 0.192 RESID 32 (D): CB 40.580 40.580 40.849 -0.269 RESID 32 (D): H 8.010 8.010 7.853 0.157 RESID 33 (K): N 115.130 115.130 118.434 -3.304 RESID 33 (K): HA 4.337 4.337 4.201 0.136 RESID 33 (K): C 177.870 177.870 178.060 -0.190 RESID 33 (K): CA 58.050 58.050 57.488 0.562 RESID 33 (K): CB 34.170 34.170 33.362 0.808 RESID 33 (K): H 7.430 7.430 7.816 -0.386 RESID 34 (E): N 113.870 113.870 115.950 -2.080 RESID 34 (E): HA 4.625 4.625 4.565 0.060 RESID 34 (E): C 177.840 177.840 176.092 1.748 RESID 34 (E): CA 55.170 55.170 56.123 -0.953 RESID 34 (E): CB 32.660 32.660 30.872 1.788 RESID 34 (E): H 8.740 8.740 8.050 0.690 RESID 35 (G): N 108.650 108.650 108.914 -0.264 RESID 35 (G): C 173.960 173.960 174.543 -0.583 RESID 35 (G): CA 46.080 46.080 45.803 0.277 RESID 35 (G): H 8.530 8.530 7.932 0.598 RESID 36 (I): N 119.880 119.880 122.490 -2.610 RESID 36 (I): HA 4.445 4.445 4.318 0.127 RESID 36 (I): C 173.590 173.590 174.395 -0.805 RESID 36 (I): CA 57.750 57.750 58.095 -0.345 RESID 36 (I): CB 40.580 40.580 38.532 2.048 RESID 36 (I): H 6.150 6.150 7.756 -1.606 RESID 37 (P): HA 4.634 4.634 4.770 -0.136 RESID 37 (P): C 176.940 176.940 176.092 0.848 RESID 37 (P): CA 61.660 61.660 61.203 0.457 RESID 37 (P): CB 31.850 31.850 31.588 0.262 RESID 38 (P): HA 4.117 4.117 4.226 -0.109 RESID 38 (P): C 178.320 178.320 178.586 -0.266 RESID 38 (P): CA 66.260 66.260 65.408 0.852 RESID 38 (P): CB 32.890 32.890 31.846 1.044 RESID 39 (D): N 113.380 113.380 116.098 -2.718 RESID 39 (D): HA 4.430 4.430 4.427 0.003 RESID 39 (D): C 177.090 177.090 178.114 -1.024 RESID 39 (D): CA 55.640 55.640 56.487 -0.847 RESID 39 (D): CB 39.540 39.540 40.255 -0.715 RESID 39 (D): H 8.550 8.550 8.656 -0.106 RESID 40 (Q): N 116.780 116.780 117.626 -0.846 RESID 40 (Q): HA 4.464 4.464 4.267 0.197 RESID 40 (Q): C 175.380 175.380 176.070 -0.690 RESID 40 (Q): CA 55.640 55.640 56.915 -1.275 RESID 40 (Q): CB 30.140 30.140 29.507 0.633 RESID 40 (Q): H 7.820 7.820 8.188 -0.368 RESID 41 (Q): N 117.720 117.720 118.981 -1.261 RESID 41 (Q): HA 4.244 4.244 4.805 -0.561 RESID 41 (Q): C 176.300 176.300 175.524 0.776 RESID 41 (Q): CA 56.470 56.470 55.732 0.738 RESID 41 (Q): CB 31.650 31.650 29.522 2.128 RESID 41 (Q): H 7.480 7.480 7.609 -0.129 RESID 42 (R): N 122.680 122.680 123.035 -0.355 RESID 42 (R): HA 4.500 4.500 4.935 -0.435 RESID 42 (R): C 174.050 174.050 174.466 -0.416 RESID 42 (R): CA 55.050 55.050 54.755 0.294 RESID 42 (R): CB 31.750 31.750 33.785 -2.035 RESID 42 (R): H 8.530 8.530 8.654 -0.124 RESID 43 (L): N 124.040 124.040 123.513 0.527 RESID 43 (L): C 175.290 175.290 175.224 0.066 RESID 43 (L): CA 52.980 52.980 53.723 -0.743 RESID 43 (L): CB 45.790 45.790 45.576 0.214 RESID 43 (L): H 8.820 8.820 8.696 0.124 RESID 44 (I): N 121.920 121.920 120.579 1.341 RESID 44 (I): HA 4.992 4.992 5.095 -0.103 RESID 44 (I): C 176.060 176.060 174.231 1.829 RESID 44 (I): CA 58.980 58.980 59.852 -0.872 RESID 44 (I): CB 41.420 41.420 42.079 -0.659 RESID 44 (I): H 9.030 9.030 8.421 0.609 RESID 45 (F): N 125.390 125.390 125.969 -0.579 RESID 45 (F): HA 5.045 5.045 4.954 0.091 RESID 45 (F): C 174.470 174.470 174.130 0.340 RESID 45 (F): CA 57.020 57.020 57.039 -0.019 RESID 45 (F): CB 43.760 43.760 43.239 0.521 RESID 45 (F): H 8.830 8.830 8.365 0.465 RESID 46 (A): N 132.200 132.200 127.767 4.433 RESID 46 (A): HA 3.690 3.690 3.644 0.046 RESID 46 (A): C 177.290 177.290 177.927 -0.637 RESID 46 (A): CA 52.540 52.540 52.471 0.069 RESID 46 (A): CB 16.570 16.570 16.803 -0.233 RESID 46 (A): H 8.810 8.810 8.430 0.380 RESID 47 (G): N 102.340 102.340 104.637 -2.297 RESID 47 (G): C 173.810 173.810 174.130 -0.320 RESID 47 (G): CA 45.350 45.350 45.053 0.297 RESID 47 (G): H 8.130 8.130 8.642 -0.512 RESID 48 (K): N 121.570 121.570 120.972 0.598 RESID 48 (K): HA 4.622 4.622 4.599 0.023 RESID 48 (K): C 174.700 174.700 175.325 -0.625 RESID 48 (K): CA 54.550 54.550 55.014 -0.464 RESID 48 (K): CB 34.530 34.530 34.650 -0.120 RESID 48 (K): H 7.980 7.980 7.585 0.395 RESID 49 (Q): N 122.410 122.410 122.330 0.080 RESID 49 (Q): HA 4.560 4.560 4.695 -0.135 RESID 49 (Q): C 175.670 175.670 175.769 -0.099 RESID 49 (Q): CA 55.740 55.740 55.481 0.259 RESID 49 (Q): CB 29.000 29.000 29.761 -0.761 RESID 49 (Q): H 8.600 8.600 8.574 0.026 RESID 50 (L): N 125.520 125.520 126.932 -1.412 RESID 50 (L): HA 4.090 4.090 3.646 0.444 RESID 50 (L): C 176.660 176.660 175.679 0.981 RESID 50 (L): CA 54.240 54.240 53.829 0.411 RESID 50 (L): CB 41.570 41.570 41.560 0.010 RESID 50 (L): H 8.530 8.530 8.353 0.177 RESID 51 (E): N 122.940 122.940 125.208 -2.268 RESID 51 (E): HA 4.488 4.488 4.328 0.160 RESID 51 (E): C 175.870 175.870 177.021 -1.151 RESID 51 (E): CA 55.960 55.960 55.781 0.179 RESID 51 (E): CB 31.570 31.570 31.562 0.007 RESID 51 (E): H 8.400 8.400 8.460 -0.060 RESID 52 (D): N 120.030 120.030 124.529 -4.499 RESID 52 (D): HA 4.359 4.359 4.579 -0.220 RESID 52 (D): C 177.330 177.330 177.220 0.110 RESID 52 (D): CA 56.960 56.960 56.836 0.124 RESID 52 (D): CB 40.850 40.850 40.769 0.081 RESID 52 (D): H 8.160 8.160 8.843 -0.683 RESID 53 (G): N 106.660 106.660 105.623 1.037 RESID 53 (G): C 174.870 174.870 174.382 0.488 RESID 53 (G): CA 45.170 45.170 44.736 0.434 RESID 53 (G): H 9.390 9.390 7.864 1.526 RESID 54 (R): N 119.050 119.050 119.759 -0.709 RESID 54 (R): HA 4.695 4.695 4.592 0.103 RESID 54 (R): C 175.350 175.350 175.433 -0.083 RESID 54 (R): CA 54.390 54.390 54.502 -0.112 RESID 54 (R): CB 32.650 32.650 33.029 -0.379 RESID 54 (R): H 7.460 7.460 7.348 0.112 RESID 55 (T): N 108.400 108.400 111.653 -3.253 RESID 55 (T): HA 5.240 5.240 5.143 0.097 RESID 55 (T): C 176.560 176.560 176.423 0.137 RESID 55 (T): CA 59.690 59.690 60.145 -0.455 RESID 55 (T): CB 72.260 72.260 71.278 0.982 RESID 55 (T): H 8.730 8.730 8.824 -0.094 RESID 56 (L): N 117.920 117.920 122.093 -4.173 RESID 56 (L): HA 4.060 4.060 3.850 0.210 RESID 56 (L): C 180.810 180.810 178.898 1.912 RESID 56 (L): CA 58.710 58.710 58.512 0.198 RESID 56 (L): CB 40.370 40.370 41.357 -0.987 RESID 56 (L): H 8.140 8.140 8.254 -0.114 RESID 57 (S): N 113.330 113.330 114.825 -1.495 RESID 57 (S): HA 4.370 4.370 4.060 0.310 RESID 57 (S): C 178.310 178.310 176.860 1.450 RESID 57 (S): CA 61.080 61.080 61.531 -0.451 RESID 57 (S): CB 62.530 62.530 62.113 0.417 RESID 57 (S): H 8.470 8.470 7.863 0.607 RESID 58 (D): N 124.190 124.190 122.845 1.345 RESID 58 (D): HA 4.296 4.296 4.318 -0.022 RESID 58 (D): C 177.400 177.400 177.464 -0.064 RESID 58 (D): CA 57.180 57.180 56.634 0.546 RESID 58 (D): CB 40.100 40.100 40.531 -0.430 RESID 58 (D): H 7.930 7.930 7.638 0.292 RESID 59 (Y): N 115.510 115.510 115.999 -0.489 RESID 59 (Y): HA 4.670 4.670 4.546 0.124 RESID 59 (Y): C 174.700 174.700 174.966 -0.266 RESID 59 (Y): CA 58.250 58.250 57.666 0.584 RESID 59 (Y): CB 40.070 40.070 38.097 1.973 RESID 59 (Y): H 7.250 7.250 7.458 -0.208 RESID 60 (N): N 115.900 115.900 118.247 -2.347 RESID 60 (N): HA 4.355 4.355 4.424 -0.069 RESID 60 (N): C 174.340 174.340 174.171 0.169 RESID 60 (N): CA 54.120 54.120 54.355 -0.235 RESID 60 (N): CB 37.410 37.410 37.423 -0.014 RESID 60 (N): H 8.150 8.150 7.934 0.216 RESID 61 (I): N 118.600 118.600 120.799 -2.199 RESID 61 (I): HA 3.393 3.393 4.149 -0.756 RESID 61 (I): C 174.610 174.610 175.579 -0.969 RESID 61 (I): CA 62.420 62.420 60.937 1.483 RESID 61 (I): CB 36.740 36.740 38.186 -1.446 RESID 61 (I): H 7.250 7.250 8.030 -0.780 RESID 62 (Q): N 124.740 124.740 128.038 -3.298 RESID 62 (Q): HA 4.506 4.506 4.399 0.107 RESID 62 (Q): C 175.970 175.970 176.106 -0.136 RESID 62 (Q): CA 53.660 53.660 54.852 -1.192 RESID 62 (Q): CB 31.650 31.650 29.720 1.930 RESID 62 (Q): H 7.610 7.610 8.399 -0.789 RESID 63 (K): N 120.300 120.300 123.011 -2.711 RESID 63 (K): HA 4.001 4.001 3.992 0.009 RESID 63 (K): C 175.810 175.810 176.531 -0.721 RESID 63 (K): CA 57.790 57.790 57.671 0.119 RESID 63 (K): CB 32.650 32.650 31.858 0.792 RESID 63 (K): H 8.490 8.490 8.498 -0.008 RESID 64 (E): N 113.950 113.950 119.331 -5.381 RESID 64 (E): HA 3.465 3.465 3.503 -0.038 RESID 64 (E): C 175.250 175.250 175.546 -0.296 RESID 64 (E): CA 57.890 57.890 57.474 0.416 RESID 64 (E): CB 25.900 25.900 28.315 -2.415 RESID 64 (E): H 9.280 9.280 8.814 0.466 RESID 65 (S): N 114.730 114.730 115.412 -0.682 RESID 65 (S): HA 4.640 4.640 4.309 0.331 RESID 65 (S): C 172.160 172.160 174.292 -2.132 RESID 65 (S): CA 60.890 60.890 59.607 1.283 RESID 65 (S): CB 64.910 64.910 63.356 1.554 RESID 65 (S): H 7.670 7.670 7.570 0.100 RESID 66 (T): N 117.110 117.110 121.557 -4.447 RESID 66 (T): HA 5.270 5.270 4.492 0.778 RESID 66 (T): C 173.950 173.950 174.549 -0.599 RESID 66 (T): CA 62.340 62.340 63.592 -1.252 RESID 66 (T): CB 70.080 70.080 69.288 0.792 RESID 66 (T): H 8.730 8.730 8.287 0.443 RESID 67 (L): N 127.110 127.110 126.139 0.971 RESID 67 (L): HA 5.060 5.060 4.789 0.271 RESID 67 (L): C 175.770 175.770 175.241 0.529 RESID 67 (L): CA 53.900 53.900 53.289 0.611 RESID 67 (L): CB 44.260 44.260 45.327 -1.067 RESID 67 (L): H 9.410 9.410 8.790 0.620 RESID 68 (H): N 118.380 118.380 122.918 -4.538 RESID 68 (H): HA 5.240 5.240 5.059 0.181 RESID 68 (H): C 173.150 173.150 174.103 -0.953 RESID 68 (H): CA 55.000 55.000 53.811 1.189 RESID 68 (H): CB 30.530 30.530 30.699 -0.169 RESID 68 (H): H 9.230 9.230 8.444 0.786 RESID 69 (L): N 124.460 124.460 130.016 -5.556 RESID 69 (L): HA 5.190 5.190 4.552 0.638 RESID 69 (L): C 175.270 175.270 174.656 0.614 RESID 69 (L): CA 53.890 53.890 55.039 -1.149 RESID 69 (L): CB 44.380 44.380 42.552 1.828 RESID 69 (L): H 8.340 8.340 8.371 -0.031 RESID 70 (V): N 126.940 126.940 127.186 -0.246 RESID 70 (V): HA 4.350 4.350 4.151 0.199 RESID 70 (V): C 174.000 174.000 174.742 -0.742 RESID 70 (V): CA 60.800 60.800 61.386 -0.586 RESID 70 (V): CB 34.910 34.910 34.105 0.805 RESID 70 (V): H 9.200 9.200 9.070 0.130 RESID 71 (L): N 123.130 123.130 121.819 1.311 RESID 71 (L): HA 5.060 5.060 5.056 0.004 RESID 71 (L): C 177.830 177.830 177.126 0.704 RESID 71 (L): CA 53.940 53.940 53.169 0.770 RESID 71 (L): CB 42.850 42.850 44.396 -1.546 RESID 71 (L): H 8.120 8.120 8.267 -0.147 RESID 72 (R): N 123.490 123.490 124.701 -1.211 RESID 72 (R): HA 4.301 4.301 4.069 0.232 RESID 72 (R): C 175.350 175.350 176.598 -1.248 RESID 72 (R): CA 55.610 55.610 57.309 -1.699 RESID 72 (R): CB 31.350 31.350 30.434 0.916 RESID 72 (R): H 8.580 8.580 8.375 0.205 N HA C CA CB H RESID 3 (I): -4.608 0.008 -1.107 -0.082 1.241 0.593 RESID 4 (F): -2.260 0.342 -0.078 -0.276 -0.544 0.613 RESID 5 (V): -0.716 0.067 0.170 -0.936 0.400 0.260 RESID 6 (K): -1.147 0.106 0.778 0.242 -1.076 -0.509 RESID 7 (T): -0.781 0.248 0.712 -0.306 0.274 0.179 RESID 8 (L): 0.410 -0.220 1.100 0.786 -0.164 0.322 RESID 9 (T): -4.619 0.022 0.944 -0.361 0.064 -0.325 RESID 10 (G): -1.778 ----- 1.347 0.851 ----- 0.401 RESID 11 (K): 1.488 0.368 0.610 -1.426 0.494 -1.081 RESID 12 (T): 3.910 0.223 0.136 1.067 -0.396 0.480 RESID 13 (I): 1.961 -0.014 0.256 -0.363 -0.862 0.278 RESID 14 (T): -1.422 0.059 -0.107 -0.221 -0.040 0.409 RESID 15 (L): -2.619 0.116 -0.517 -1.280 2.094 0.365 RESID 16 (E): -1.553 0.113 -0.601 -0.433 -1.067 -0.437 RESID 17 (V): -3.374 -0.037 -1.375 -0.682 2.386 0.141 RESID 18 (E): -0.466 0.171 0.199 0.281 -0.534 0.478 RESID 19 (P): ----- -0.053 -2.456 -0.153 -0.029 ----- RESID 20 (S): -5.869 0.031 0.482 -0.825 0.418 -0.889 RESID 21 (D): -0.693 -0.022 0.544 0.482 -1.441 0.103 RESID 22 (T): -4.563 0.201 0.985 -1.268 0.985 -0.475 RESID 23 (I): 0.000 -0.223 1.565 1.003 -2.105 -0.358 RESID 24 (E): 0.151 0.044 0.172 0.135 -1.203 1.402 RESID 25 (N): 2.880 0.064 0.466 -0.263 0.187 0.266 RESID 26 (V): 2.665 -0.191 0.049 0.869 -0.316 0.399 RESID 27 (K): -1.069 0.417 1.438 -0.223 1.528 0.984 RESID 28 (A): 0.377 0.175 1.075 0.116 -0.563 -0.511 RESID 29 (K): 0.275 0.301 1.231 0.024 1.027 0.021 RESID 30 (I): 1.386 -0.127 0.705 0.714 -0.872 0.018 RESID 31 (Q): 3.518 -0.100 0.954 0.877 -0.564 0.326 RESID 32 (D): -0.751 -0.034 -1.180 0.192 -0.269 0.157 RESID 33 (K): -3.304 0.136 -0.190 0.562 0.808 -0.386 RESID 34 (E): -2.080 0.060 1.748 -0.953 1.788 0.690 RESID 35 (G): -0.264 ----- -0.583 0.277 ----- 0.598 RESID 36 (I): -2.610 0.127 -0.805 -0.345 2.048 -1.606 RESID 37 (P): ----- -0.136 0.848 0.457 0.262 ----- RESID 38 (P): ----- -0.109 -0.266 0.852 1.044 ----- RESID 39 (D): -2.718 0.003 -1.024 -0.847 -0.715 -0.106 RESID 40 (Q): -0.846 0.197 -0.690 -1.275 0.633 -0.368 RESID 41 (Q): -1.261 -0.561 0.776 0.738 2.128 -0.129 RESID 42 (R): -0.355 -0.435 -0.416 0.294 -2.035 -0.124 RESID 43 (L): 0.527 ----- 0.066 -0.743 0.214 0.124 RESID 44 (I): 1.341 -0.103 1.829 -0.872 -0.659 0.609 RESID 45 (F): -0.579 0.091 0.340 -0.019 0.521 0.465 RESID 46 (A): 4.433 0.046 -0.637 0.069 -0.233 0.380 RESID 47 (G): -2.297 ----- -0.320 0.297 ----- -0.512 RESID 48 (K): 0.598 0.023 -0.625 -0.464 -0.120 0.395 RESID 49 (Q): 0.080 -0.135 -0.099 0.259 -0.761 0.026 RESID 50 (L): -1.412 0.444 0.981 0.411 0.010 0.177 RESID 51 (E): -2.268 0.160 -1.151 0.179 0.007 -0.060 RESID 52 (D): -4.499 -0.220 0.110 0.124 0.081 -0.683 RESID 53 (G): 1.037 ----- 0.488 0.434 ----- 1.526 RESID 54 (R): -0.709 0.103 -0.083 -0.112 -0.379 0.112 RESID 55 (T): -3.253 0.097 0.137 -0.455 0.982 -0.094 RESID 56 (L): -4.173 0.210 1.912 0.198 -0.987 -0.114 RESID 57 (S): -1.495 0.310 1.450 -0.451 0.417 0.607 RESID 58 (D): 1.345 -0.022 -0.064 0.546 -0.430 0.292 RESID 59 (Y): -0.489 0.124 -0.266 0.584 1.973 -0.208 RESID 60 (N): -2.347 -0.069 0.169 -0.235 -0.014 0.216 RESID 61 (I): -2.199 -0.756 -0.969 1.483 -1.446 -0.780 RESID 62 (Q): -3.298 0.107 -0.136 -1.192 1.930 -0.789 RESID 63 (K): -2.711 0.009 -0.721 0.119 0.792 -0.008 RESID 64 (E): -5.381 -0.038 -0.296 0.416 -2.415 0.466 RESID 65 (S): -0.682 0.331 -2.132 1.283 1.554 0.100 RESID 66 (T): -4.447 0.778 -0.599 -1.252 0.792 0.443 RESID 67 (L): 0.971 0.271 0.529 0.611 -1.067 0.620 RESID 68 (H): -4.538 0.181 -0.953 1.189 -0.169 0.786 RESID 69 (L): -5.556 0.638 0.614 -1.149 1.828 -0.031 RESID 70 (V): -0.246 0.199 -0.742 -0.586 0.805 0.130 RESID 71 (L): 1.311 0.004 0.704 0.770 -1.546 -0.147 RESID 72 (R): -1.211 0.232 -1.248 -1.699 0.916 0.205 DATA CS_STAT_INFO N RMS: 2.601 ppm Count: 68 Average Difference: 1.168 +/- 2.341 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 74 Average Difference: -0.085 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.916 ppm Count: 71 Average Difference: -0.106 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 0.718 ppm Count: 71 Average Difference: 0.026 +/- 0.723 ppm DATA CS_STAT_INFO CB RMS: 1.095 ppm Count: 67 Average Difference: -0.120 +/- 1.097 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 68 Average Difference: -0.097 +/- 0.530 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 123.349 -0.129 RESID 2 (Q): HA 5.249 5.249 4.901 0.348 RESID 2 (Q): C 175.920 175.920 176.083 -0.163 RESID 2 (Q): CA 55.080 55.080 55.233 -0.153 RESID 2 (Q): CB 30.760 30.760 29.013 1.747 RESID 2 (Q): H 8.900 8.900 8.763 0.137 RESID 3 (I): N 115.340 115.340 118.261 -2.921 RESID 3 (I): HA 4.213 4.213 4.152 0.061 RESID 3 (I): C 172.450 172.450 174.154 -1.704 RESID 3 (I): CA 59.570 59.570 59.553 0.017 RESID 3 (I): CB 42.210 42.210 40.357 1.853 RESID 3 (I): H 8.320 8.320 7.629 0.691 RESID 4 (F): N 118.110 118.110 120.988 -2.878 RESID 4 (F): HA 5.630 5.630 5.101 0.529 RESID 4 (F): C 175.320 175.320 175.522 -0.202 RESID 4 (F): CA 55.210 55.210 55.662 -0.452 RESID 4 (F): CB 41.480 41.480 40.193 1.287 RESID 4 (F): H 8.610 8.610 8.065 0.545 RESID 5 (V): N 121.000 121.000 124.837 -3.837 RESID 5 (V): HA 4.725 4.725 4.523 0.202 RESID 5 (V): C 174.870 174.870 175.133 -0.263 RESID 5 (V): CA 60.620 60.620 61.619 -0.999 RESID 5 (V): CB 34.230 34.230 32.437 1.793 RESID 5 (V): H 9.300 9.300 8.568 0.732 RESID 6 (K): N 127.520 127.520 129.366 -1.846 RESID 6 (K): HA 5.367 5.367 5.126 0.241 RESID 6 (K): C 177.140 177.140 176.656 0.484 RESID 6 (K): CA 54.520 54.520 55.002 -0.482 RESID 6 (K): CB 35.050 35.050 34.706 0.344 RESID 6 (K): H 8.820 8.820 8.840 -0.020 RESID 7 (T): N 115.400 115.400 117.213 -1.813 RESID 7 (T): HA 4.970 4.970 4.438 0.532 RESID 7 (T): C 176.910 176.910 175.989 0.921 RESID 7 (T): CA 60.470 60.470 61.261 -0.791 RESID 7 (T): CB 70.630 70.630 70.196 0.434 RESID 7 (T): H 8.730 8.730 8.293 0.437 RESID 8 (L): N 121.330 121.330 121.138 0.192 RESID 8 (L): HA 4.310 4.310 4.410 -0.100 RESID 8 (L): C 178.800 178.800 178.114 0.686 RESID 8 (L): CA 57.580 57.580 56.956 0.624 RESID 8 (L): CB 41.970 41.970 42.149 -0.179 RESID 8 (L): H 9.100 9.100 8.710 0.390 RESID 9 (T): N 105.590 105.590 110.544 -4.954 RESID 9 (T): HA 4.428 4.428 4.336 0.092 RESID 9 (T): C 175.520 175.520 175.614 -0.094 RESID 9 (T): CA 61.400 61.400 62.101 -0.701 RESID 9 (T): CB 69.140 69.140 69.337 -0.197 RESID 9 (T): H 7.630 7.630 7.651 -0.021 RESID 10 (G): N 108.890 108.890 111.247 -2.357 RESID 10 (G): C 174.070 174.070 173.829 0.241 RESID 10 (G): CA 45.460 45.460 44.788 0.672 RESID 10 (G): H 7.810 7.810 7.775 0.035 RESID 11 (K): N 121.600 121.600 121.509 0.091 RESID 11 (K): HA 4.361 4.361 4.436 -0.075 RESID 11 (K): C 175.940 175.940 175.922 0.018 RESID 11 (K): CA 56.280 56.280 55.788 0.492 RESID 11 (K): CB 33.200 33.200 33.593 -0.393 RESID 11 (K): H 7.280 7.280 7.648 -0.368 RESID 12 (T): N 120.440 120.440 121.039 -0.599 RESID 12 (T): HA 5.046 5.046 4.943 0.103 RESID 12 (T): C 174.320 174.320 174.391 -0.071 RESID 12 (T): CA 62.390 62.390 61.985 0.405 RESID 12 (T): CB 69.910 69.910 69.765 0.145 RESID 12 (T): H 8.650 8.650 8.437 0.213 RESID 13 (I): N 127.110 127.110 123.287 3.823 RESID 13 (I): HA 4.544 4.544 4.771 -0.227 RESID 13 (I): C 175.220 175.220 173.605 1.615 RESID 13 (I): CA 59.980 59.980 58.976 1.004 RESID 13 (I): CB 40.950 40.950 41.414 -0.464 RESID 13 (I): H 9.450 9.450 8.767 0.683 RESID 14 (T): N 121.520 121.520 117.695 3.825 RESID 14 (T): HA 4.964 4.964 4.839 0.125 RESID 14 (T): C 173.790 173.790 173.652 0.138 RESID 14 (T): CA 61.940 61.940 60.807 1.133 RESID 14 (T): CB 69.650 69.650 70.996 -1.346 RESID 14 (T): H 8.710 8.710 8.169 0.541 RESID 15 (L): N 124.800 124.800 126.342 -1.542 RESID 15 (L): HA 4.780 4.780 4.646 0.134 RESID 15 (L): C 174.670 174.670 176.406 -1.736 RESID 15 (L): CA 52.830 52.830 53.393 -0.563 RESID 15 (L): CB 47.070 47.070 45.004 2.066 RESID 15 (L): H 8.710 8.710 8.152 0.558 RESID 16 (E): N 122.160 122.160 123.707 -1.547 RESID 16 (E): HA 4.917 4.917 4.455 0.462 RESID 16 (E): C 175.860 175.860 175.604 0.256 RESID 16 (E): CA 54.820 54.820 54.302 0.518 RESID 16 (E): CB 29.450 29.450 28.154 1.296 RESID 16 (E): H 8.140 8.140 8.659 -0.519 RESID 17 (V): N 117.210 117.210 120.221 -3.011 RESID 17 (V): HA 4.714 4.714 4.586 0.128 RESID 17 (V): C 174.160 174.160 174.768 -0.608 RESID 17 (V): CA 58.430 58.430 60.064 -1.634 RESID 17 (V): CB 36.400 36.400 34.511 1.889 RESID 17 (V): H 8.900 8.900 7.827 1.073 RESID 18 (E): N 118.990 118.990 119.720 -0.730 RESID 18 (E): HA 5.079 5.079 4.749 0.330 RESID 18 (E): C 176.160 176.160 175.826 0.334 RESID 18 (E): CA 52.720 52.720 53.579 -0.859 RESID 18 (E): CB 30.310 30.310 30.424 -0.114 RESID 18 (E): H 8.640 8.640 8.595 0.045 RESID 19 (P): HA 4.141 4.141 4.319 -0.178 RESID 19 (P): C 175.310 175.310 177.878 -2.568 RESID 19 (P): CA 65.470 65.470 65.446 0.024 RESID 19 (P): CB 31.950 31.950 32.092 -0.142 RESID 20 (S): N 103.400 103.400 110.522 -7.122 RESID 20 (S): HA 4.370 4.370 4.258 0.112 RESID 20 (S): C 174.660 174.660 174.714 -0.054 RESID 20 (S): CA 57.400 57.400 59.114 -1.714 RESID 20 (S): CB 63.370 63.370 62.753 0.617 RESID 20 (S): H 7.040 7.040 8.011 -0.971 RESID 21 (D): N 123.480 123.480 124.625 -1.145 RESID 21 (D): HA 4.695 4.695 4.629 0.066 RESID 21 (D): C 176.360 176.360 175.657 0.703 RESID 21 (D): CA 55.700 55.700 55.488 0.212 RESID 21 (D): CB 40.800 40.800 41.609 -0.809 RESID 21 (D): H 8.030 8.030 7.739 0.291 RESID 22 (T): N 108.800 108.800 113.644 -4.844 RESID 22 (T): HA 4.920 4.920 4.719 0.201 RESID 22 (T): C 176.750 176.750 176.020 0.730 RESID 22 (T): CA 59.690 59.690 61.162 -1.472 RESID 22 (T): CB 71.200 71.200 70.066 1.134 RESID 22 (T): H 7.900 7.900 8.283 -0.383 RESID 23 (I): N 121.190 121.190 122.468 -1.278 RESID 23 (I): HA 3.657 3.657 3.653 0.004 RESID 23 (I): C 179.040 179.040 177.573 1.467 RESID 23 (I): CA 62.260 62.260 62.597 -0.337 RESID 23 (I): CB 34.350 34.350 36.117 -1.767 RESID 23 (I): H 8.560 8.560 8.734 -0.174 RESID 24 (E): N 120.830 120.830 120.012 0.818 RESID 24 (E): HA 3.917 3.917 3.980 -0.063 RESID 24 (E): C 178.640 178.640 178.776 -0.136 RESID 24 (E): CA 60.220 60.220 59.709 0.511 RESID 24 (E): CB 28.280 28.280 29.502 -1.222 RESID 24 (E): H 9.760 9.760 8.089 1.671 RESID 25 (N): N 120.570 120.570 118.237 2.333 RESID 25 (N): HA 4.525 4.525 4.497 0.028 RESID 25 (N): C 178.380 178.380 178.047 0.333 RESID 25 (N): CA 56.060 56.060 55.929 0.131 RESID 25 (N): CB 38.450 38.450 38.036 0.414 RESID 25 (N): H 7.920 7.920 7.768 0.152 RESID 26 (V): N 121.710 121.710 119.726 1.984 RESID 26 (V): HA 3.397 3.397 3.583 -0.186 RESID 26 (V): C 177.950 177.950 178.054 -0.104 RESID 26 (V): CA 67.660 67.660 66.394 1.266 RESID 26 (V): CB 30.840 30.840 30.933 -0.093 RESID 26 (V): H 8.070 8.070 7.852 0.218 RESID 27 (K): N 118.860 118.860 120.088 -1.228 RESID 27 (K): HA 4.580 4.580 4.201 0.379 RESID 27 (K): C 180.550 180.550 179.363 1.187 RESID 27 (K): CA 59.250 59.250 59.604 -0.354 RESID 27 (K): CB 33.730 33.730 32.092 1.638 RESID 27 (K): H 8.560 8.560 7.642 0.918 RESID 28 (A): N 123.440 123.440 121.367 2.073 RESID 28 (A): HA 4.160 4.160 4.096 0.064 RESID 28 (A): C 180.300 180.300 179.430 0.870 RESID 28 (A): CA 55.370 55.370 54.980 0.390 RESID 28 (A): CB 17.710 17.710 18.386 -0.676 RESID 28 (A): H 8.060 8.060 8.389 -0.329 RESID 29 (K): N 119.940 119.940 119.099 0.841 RESID 29 (K): HA 4.207 4.207 4.031 0.176 RESID 29 (K): C 180.320 180.320 179.078 1.242 RESID 29 (K): CA 59.650 59.650 59.239 0.411 RESID 29 (K): CB 33.290 33.290 32.280 1.010 RESID 29 (K): H 7.850 7.850 7.429 0.421 RESID 30 (I): N 121.080 121.080 120.332 0.748 RESID 30 (I): HA 3.507 3.507 3.569 -0.062 RESID 30 (I): C 178.310 178.310 177.560 0.750 RESID 30 (I): CA 66.150 66.150 65.352 0.798 RESID 30 (I): CB 36.800 36.800 36.976 -0.176 RESID 30 (I): H 8.280 8.280 8.231 0.049 RESID 31 (Q): N 123.490 123.490 119.009 4.481 RESID 31 (Q): HA 3.829 3.829 3.960 -0.131 RESID 31 (Q): C 178.890 178.890 178.372 0.518 RESID 31 (Q): CA 60.000 60.000 59.042 0.958 RESID 31 (Q): CB 27.720 27.720 28.431 -0.711 RESID 31 (Q): H 8.580 8.580 8.187 0.393 RESID 32 (D): N 119.360 119.360 120.217 -0.857 RESID 32 (D): HA 4.354 4.354 4.399 -0.045 RESID 32 (D): C 177.250 177.250 177.789 -0.539 RESID 32 (D): CA 57.190 57.190 56.926 0.264 RESID 32 (D): CB 40.580 40.580 40.890 -0.310 RESID 32 (D): H 8.010 8.010 7.846 0.164 RESID 33 (K): N 115.130 115.130 119.390 -4.260 RESID 33 (K): HA 4.337 4.337 4.201 0.136 RESID 33 (K): C 177.870 177.870 178.693 -0.823 RESID 33 (K): CA 58.050 58.050 58.201 -0.151 RESID 33 (K): CB 34.170 34.170 32.593 1.577 RESID 33 (K): H 7.430 7.430 7.731 -0.301 RESID 34 (E): N 113.870 113.870 115.029 -1.159 RESID 34 (E): HA 4.625 4.625 4.484 0.141 RESID 34 (E): C 177.840 177.840 177.413 0.427 RESID 34 (E): CA 55.170 55.170 56.204 -1.034 RESID 34 (E): CB 32.660 32.660 31.871 0.789 RESID 34 (E): H 8.740 8.740 7.905 0.835 RESID 35 (G): N 108.650 108.650 109.893 -1.243 RESID 35 (G): C 173.960 173.960 174.272 -0.312 RESID 35 (G): CA 46.080 46.080 45.905 0.175 RESID 35 (G): H 8.530 8.530 7.813 0.717 RESID 36 (I): N 119.880 119.880 121.578 -1.698 RESID 36 (I): HA 4.445 4.445 4.246 0.199 RESID 36 (I): C 173.590 173.590 174.145 -0.555 RESID 36 (I): CA 57.750 57.750 58.057 -0.307 RESID 36 (I): CB 40.580 40.580 38.715 1.865 RESID 36 (I): H 6.150 6.150 7.780 -1.630 RESID 37 (P): HA 4.634 4.634 4.566 0.068 RESID 37 (P): C 176.940 176.940 175.987 0.953 RESID 37 (P): CA 61.660 61.660 61.729 -0.069 RESID 37 (P): CB 31.850 31.850 31.337 0.513 RESID 38 (P): HA 4.117 4.117 4.110 0.007 RESID 38 (P): C 178.320 178.320 178.798 -0.478 RESID 38 (P): CA 66.260 66.260 65.807 0.453 RESID 38 (P): CB 32.890 32.890 31.812 1.078 RESID 39 (D): N 113.380 113.380 116.892 -3.512 RESID 39 (D): HA 4.430 4.430 4.266 0.164 RESID 39 (D): C 177.090 177.090 177.734 -0.644 RESID 39 (D): CA 55.640 55.640 57.198 -1.558 RESID 39 (D): CB 39.540 39.540 40.434 -0.894 RESID 39 (D): H 8.550 8.550 8.613 -0.063 RESID 40 (Q): N 116.780 116.780 116.376 0.404 RESID 40 (Q): HA 4.464 4.464 4.260 0.204 RESID 40 (Q): C 175.380 175.380 176.391 -1.011 RESID 40 (Q): CA 55.640 55.640 56.002 -0.362 RESID 40 (Q): CB 30.140 30.140 29.083 1.057 RESID 40 (Q): H 7.820 7.820 7.949 -0.129 RESID 41 (Q): N 117.720 117.720 118.939 -1.219 RESID 41 (Q): HA 4.244 4.244 4.431 -0.187 RESID 41 (Q): C 176.300 176.300 175.301 0.999 RESID 41 (Q): CA 56.470 56.470 55.862 0.608 RESID 41 (Q): CB 31.650 31.650 29.910 1.740 RESID 41 (Q): H 7.480 7.480 7.350 0.130 RESID 42 (R): N 122.680 122.680 124.608 -1.928 RESID 42 (R): HA 4.500 4.500 4.615 -0.115 RESID 42 (R): C 174.050 174.050 174.096 -0.046 RESID 42 (R): CA 55.050 55.050 54.832 0.218 RESID 42 (R): CB 31.750 31.750 32.505 -0.755 RESID 42 (R): H 8.530 8.530 7.981 0.549 RESID 43 (L): N 124.040 124.040 127.112 -3.072 RESID 43 (L): C 175.290 175.290 175.811 -0.521 RESID 43 (L): CA 52.980 52.980 53.487 -0.507 RESID 43 (L): CB 45.790 45.790 44.162 1.628 RESID 43 (L): H 8.820 8.820 8.703 0.117 RESID 44 (I): N 121.920 121.920 123.128 -1.208 RESID 44 (I): HA 4.992 4.992 5.270 -0.278 RESID 44 (I): C 176.060 176.060 174.558 1.502 RESID 44 (I): CA 58.980 58.980 60.222 -1.242 RESID 44 (I): CB 41.420 41.420 40.707 0.713 RESID 44 (I): H 9.030 9.030 8.443 0.587 RESID 45 (F): N 125.390 125.390 127.109 -1.719 RESID 45 (F): HA 5.045 5.045 5.082 -0.037 RESID 45 (F): C 174.470 174.470 174.589 -0.119 RESID 45 (F): CA 57.020 57.020 56.681 0.339 RESID 45 (F): CB 43.760 43.760 43.311 0.449 RESID 45 (F): H 8.830 8.830 9.150 -0.320 RESID 46 (A): N 132.200 132.200 128.910 3.290 RESID 46 (A): HA 3.690 3.690 3.725 -0.035 RESID 46 (A): C 177.290 177.290 177.707 -0.417 RESID 46 (A): CA 52.540 52.540 52.693 -0.153 RESID 46 (A): CB 16.570 16.570 16.623 -0.053 RESID 46 (A): H 8.810 8.810 8.731 0.079 RESID 47 (G): N 102.340 102.340 102.683 -0.343 RESID 47 (G): C 173.810 173.810 174.190 -0.380 RESID 47 (G): CA 45.350 45.350 44.940 0.410 RESID 47 (G): H 8.130 8.130 8.343 -0.213 RESID 48 (K): N 121.570 121.570 119.809 1.761 RESID 48 (K): HA 4.622 4.622 4.746 -0.124 RESID 48 (K): C 174.700 174.700 175.556 -0.856 RESID 48 (K): CA 54.550 54.550 54.747 -0.197 RESID 48 (K): CB 34.530 34.530 35.443 -0.913 RESID 48 (K): H 7.980 7.980 7.883 0.097 RESID 49 (Q): N 122.410 122.410 120.897 1.513 RESID 49 (Q): HA 4.560 4.560 4.877 -0.317 RESID 49 (Q): C 175.670 175.670 175.965 -0.295 RESID 49 (Q): CA 55.740 55.740 55.547 0.193 RESID 49 (Q): CB 29.000 29.000 30.048 -1.048 RESID 49 (Q): H 8.600 8.600 8.492 0.108 RESID 50 (L): N 125.520 125.520 122.442 3.078 RESID 50 (L): HA 4.090 4.090 4.314 -0.224 RESID 50 (L): C 176.660 176.660 176.533 0.127 RESID 50 (L): CA 54.240 54.240 54.091 0.149 RESID 50 (L): CB 41.570 41.570 41.827 -0.257 RESID 50 (L): H 8.530 8.530 8.602 -0.072 RESID 51 (E): N 122.940 122.940 123.281 -0.341 RESID 51 (E): HA 4.488 4.488 4.617 -0.129 RESID 51 (E): C 175.870 175.870 175.889 -0.019 RESID 51 (E): CA 55.960 55.960 54.767 1.193 RESID 51 (E): CB 31.570 31.570 31.989 -0.419 RESID 51 (E): H 8.400 8.400 8.640 -0.240 RESID 52 (D): N 120.030 120.030 122.872 -2.842 RESID 52 (D): HA 4.359 4.359 4.512 -0.153 RESID 52 (D): C 177.330 177.330 177.878 -0.548 RESID 52 (D): CA 56.960 56.960 57.346 -0.386 RESID 52 (D): CB 40.850 40.850 40.952 -0.102 RESID 52 (D): H 8.160 8.160 8.918 -0.758 RESID 53 (G): N 106.660 106.660 106.400 0.260 RESID 53 (G): C 174.870 174.870 174.562 0.308 RESID 53 (G): CA 45.170 45.170 44.755 0.415 RESID 53 (G): H 9.390 9.390 8.283 1.107 RESID 54 (R): N 119.050 119.050 121.709 -2.659 RESID 54 (R): HA 4.695 4.695 4.492 0.203 RESID 54 (R): C 175.350 175.350 175.154 0.196 RESID 54 (R): CA 54.390 54.390 55.693 -1.303 RESID 54 (R): CB 32.650 32.650 31.686 0.964 RESID 54 (R): H 7.460 7.460 7.691 -0.231 RESID 55 (T): N 108.400 108.400 111.109 -2.709 RESID 55 (T): HA 5.240 5.240 4.986 0.254 RESID 55 (T): C 176.560 176.560 176.300 0.260 RESID 55 (T): CA 59.690 59.690 59.709 -0.019 RESID 55 (T): CB 72.260 72.260 71.258 1.002 RESID 55 (T): H 8.730 8.730 8.580 0.150 RESID 56 (L): N 117.920 117.920 121.083 -3.163 RESID 56 (L): HA 4.060 4.060 4.090 -0.030 RESID 56 (L): C 180.810 180.810 178.709 2.101 RESID 56 (L): CA 58.710 58.710 58.319 0.391 RESID 56 (L): CB 40.370 40.370 41.205 -0.835 RESID 56 (L): H 8.140 8.140 8.268 -0.128 RESID 57 (S): N 113.330 113.330 116.526 -3.196 RESID 57 (S): HA 4.370 4.370 4.074 0.296 RESID 57 (S): C 178.310 178.310 176.840 1.470 RESID 57 (S): CA 61.080 61.080 61.928 -0.848 RESID 57 (S): CB 62.530 62.530 62.756 -0.226 RESID 57 (S): H 8.470 8.470 7.926 0.544 RESID 58 (D): N 124.190 124.190 120.781 3.409 RESID 58 (D): HA 4.296 4.296 4.377 -0.081 RESID 58 (D): C 177.400 177.400 177.175 0.225 RESID 58 (D): CA 57.180 57.180 56.745 0.435 RESID 58 (D): CB 40.100 40.100 40.110 -0.010 RESID 58 (D): H 7.930 7.930 8.032 -0.102 RESID 59 (Y): N 115.510 115.510 116.241 -0.731 RESID 59 (Y): HA 4.670 4.670 4.545 0.125 RESID 59 (Y): C 174.700 174.700 176.061 -1.361 RESID 59 (Y): CA 58.250 58.250 57.950 0.300 RESID 59 (Y): CB 40.070 40.070 38.607 1.463 RESID 59 (Y): H 7.250 7.250 7.125 0.125 RESID 60 (N): N 115.900 115.900 117.891 -1.991 RESID 60 (N): HA 4.355 4.355 4.377 -0.022 RESID 60 (N): C 174.340 174.340 174.648 -0.308 RESID 60 (N): CA 54.120 54.120 53.983 0.137 RESID 60 (N): CB 37.410 37.410 37.314 0.096 RESID 60 (N): H 8.150 8.150 7.902 0.248 RESID 61 (I): N 118.600 118.600 120.313 -1.713 RESID 61 (I): HA 3.393 3.393 3.873 -0.480 RESID 61 (I): C 174.610 174.610 174.517 0.093 RESID 61 (I): CA 62.420 62.420 62.390 0.030 RESID 61 (I): CB 36.740 36.740 37.817 -1.077 RESID 61 (I): H 7.250 7.250 8.176 -0.926 RESID 62 (Q): N 124.740 124.740 125.135 -0.395 RESID 62 (Q): HA 4.506 4.506 4.696 -0.190 RESID 62 (Q): C 175.970 175.970 175.330 0.640 RESID 62 (Q): CA 53.660 53.660 53.277 0.383 RESID 62 (Q): CB 31.650 31.650 31.860 -0.210 RESID 62 (Q): H 7.610 7.610 7.947 -0.337 RESID 63 (K): N 120.300 120.300 122.326 -2.026 RESID 63 (K): HA 4.001 4.001 3.894 0.107 RESID 63 (K): C 175.810 175.810 176.367 -0.557 RESID 63 (K): CA 57.790 57.790 58.429 -0.639 RESID 63 (K): CB 32.650 32.650 32.102 0.548 RESID 63 (K): H 8.490 8.490 8.606 -0.116 RESID 64 (E): N 113.950 113.950 120.103 -6.153 RESID 64 (E): HA 3.465 3.465 3.727 -0.262 RESID 64 (E): C 175.250 175.250 175.808 -0.558 RESID 64 (E): CA 57.890 57.890 57.705 0.185 RESID 64 (E): CB 25.900 25.900 27.495 -1.595 RESID 64 (E): H 9.280 9.280 8.358 0.922 RESID 65 (S): N 114.730 114.730 114.478 0.252 RESID 65 (S): HA 4.640 4.640 4.563 0.077 RESID 65 (S): C 172.160 172.160 174.513 -2.353 RESID 65 (S): CA 60.890 60.890 59.966 0.924 RESID 65 (S): CB 64.910 64.910 64.243 0.667 RESID 65 (S): H 7.670 7.670 7.678 -0.008 RESID 66 (T): N 117.110 117.110 121.608 -4.498 RESID 66 (T): HA 5.270 5.270 4.928 0.342 RESID 66 (T): C 173.950 173.950 173.679 0.271 RESID 66 (T): CA 62.340 62.340 61.914 0.425 RESID 66 (T): CB 70.080 70.080 70.347 -0.267 RESID 66 (T): H 8.730 8.730 8.659 0.071 RESID 67 (L): N 127.110 127.110 127.128 -0.018 RESID 67 (L): HA 5.060 5.060 4.681 0.379 RESID 67 (L): C 175.770 175.770 175.655 0.115 RESID 67 (L): CA 53.900 53.900 54.208 -0.308 RESID 67 (L): CB 44.260 44.260 43.004 1.256 RESID 67 (L): H 9.410 9.410 8.254 1.156 RESID 68 (H): N 118.380 118.380 123.164 -4.784 RESID 68 (H): HA 5.240 5.240 5.540 -0.300 RESID 68 (H): C 173.150 173.150 174.010 -0.860 RESID 68 (H): CA 55.000 55.000 54.637 0.363 RESID 68 (H): CB 30.530 30.530 33.075 -2.545 RESID 68 (H): H 9.230 9.230 9.270 -0.040 RESID 69 (L): N 124.460 124.460 123.237 1.223 RESID 69 (L): HA 5.190 5.190 4.789 0.401 RESID 69 (L): C 175.270 175.270 173.911 1.359 RESID 69 (L): CA 53.890 53.890 54.481 -0.591 RESID 69 (L): CB 44.380 44.380 44.722 -0.342 RESID 69 (L): H 8.340 8.340 7.457 0.883 RESID 70 (V): N 126.940 126.940 125.455 1.485 RESID 70 (V): HA 4.350 4.350 4.240 0.110 RESID 70 (V): C 174.000 174.000 174.870 -0.870 RESID 70 (V): CA 60.800 60.800 61.151 -0.351 RESID 70 (V): CB 34.910 34.910 32.440 2.470 RESID 70 (V): H 9.200 9.200 7.963 1.237 RESID 71 (L): N 123.130 123.130 125.088 -1.958 RESID 71 (L): HA 5.060 5.060 4.899 0.161 RESID 71 (L): C 177.830 177.830 177.591 0.239 RESID 71 (L): CA 53.940 53.940 53.598 0.342 RESID 71 (L): CB 42.850 42.850 43.048 -0.198 RESID 71 (L): H 8.120 8.120 8.534 -0.414 RESID 72 (R): N 123.490 123.490 120.611 2.879 RESID 72 (R): HA 4.301 4.301 4.343 -0.042 RESID 72 (R): C 175.350 175.350 175.904 -0.554 RESID 72 (R): CA 55.610 55.610 55.617 -0.007 RESID 72 (R): CB 31.350 31.350 31.292 0.058 RESID 72 (R): H 8.580 8.580 8.345 0.235 N HA C CA CB H RESID 3 (I): -2.921 0.061 -1.704 0.017 1.853 0.691 RESID 4 (F): -2.878 0.529 -0.202 -0.452 1.287 0.545 RESID 5 (V): -3.837 0.202 -0.263 -0.999 1.793 0.732 RESID 6 (K): -1.846 0.241 0.484 -0.482 0.344 -0.020 RESID 7 (T): -1.813 0.532 0.921 -0.791 0.434 0.437 RESID 8 (L): 0.192 -0.100 0.686 0.624 -0.179 0.390 RESID 9 (T): -4.954 0.092 -0.094 -0.701 -0.197 -0.021 RESID 10 (G): -2.357 ----- 0.241 0.672 ----- 0.035 RESID 11 (K): 0.091 -0.075 0.018 0.492 -0.393 -0.368 RESID 12 (T): -0.599 0.103 -0.071 0.405 0.145 0.213 RESID 13 (I): 3.823 -0.227 1.615 1.004 -0.464 0.683 RESID 14 (T): 3.825 0.125 0.138 1.133 -1.346 0.541 RESID 15 (L): -1.542 0.134 -1.736 -0.563 2.066 0.558 RESID 16 (E): -1.547 0.462 0.256 0.518 1.296 -0.519 RESID 17 (V): -3.011 0.128 -0.608 -1.634 1.889 1.073 RESID 18 (E): -0.730 0.330 0.334 -0.859 -0.114 0.045 RESID 19 (P): ----- -0.178 -2.568 0.024 -0.142 ----- RESID 20 (S): -7.122 0.112 -0.054 -1.714 0.617 -0.971 RESID 21 (D): -1.145 0.066 0.703 0.212 -0.809 0.291 RESID 22 (T): -4.844 0.201 0.730 -1.472 1.134 -0.383 RESID 23 (I): -1.278 0.004 1.467 -0.337 -1.767 -0.174 RESID 24 (E): 0.818 -0.063 -0.136 0.511 -1.222 1.671 RESID 25 (N): 2.333 0.028 0.333 0.131 0.414 0.152 RESID 26 (V): 1.984 -0.186 -0.104 1.266 -0.093 0.218 RESID 27 (K): -1.228 0.379 1.187 -0.354 1.638 0.918 RESID 28 (A): 2.073 0.064 0.870 0.390 -0.676 -0.329 RESID 29 (K): 0.841 0.176 1.242 0.411 1.010 0.421 RESID 30 (I): 0.748 -0.062 0.750 0.798 -0.176 0.049 RESID 31 (Q): 4.481 -0.131 0.518 0.958 -0.711 0.393 RESID 32 (D): -0.857 -0.045 -0.539 0.264 -0.310 0.164 RESID 33 (K): -4.260 0.136 -0.823 -0.151 1.577 -0.301 RESID 34 (E): -1.159 0.141 0.427 -1.034 0.789 0.835 RESID 35 (G): -1.243 ----- -0.312 0.175 ----- 0.717 RESID 36 (I): -1.698 0.199 -0.555 -0.307 1.865 -1.630 RESID 37 (P): ----- 0.068 0.953 -0.069 0.513 ----- RESID 38 (P): ----- 0.007 -0.478 0.453 1.078 ----- RESID 39 (D): -3.512 0.164 -0.644 -1.558 -0.894 -0.063 RESID 40 (Q): 0.404 0.204 -1.011 -0.362 1.057 -0.129 RESID 41 (Q): -1.219 -0.187 0.999 0.608 1.740 0.130 RESID 42 (R): -1.928 -0.115 -0.046 0.218 -0.755 0.549 RESID 43 (L): -3.072 ----- -0.521 -0.507 1.628 0.117 RESID 44 (I): -1.208 -0.278 1.502 -1.242 0.713 0.587 RESID 45 (F): -1.719 -0.037 -0.119 0.339 0.449 -0.320 RESID 46 (A): 3.290 -0.035 -0.417 -0.153 -0.053 0.079 RESID 47 (G): -0.343 ----- -0.380 0.410 ----- -0.213 RESID 48 (K): 1.761 -0.124 -0.856 -0.197 -0.913 0.097 RESID 49 (Q): 1.513 -0.317 -0.295 0.193 -1.048 0.108 RESID 50 (L): 3.078 -0.224 0.127 0.149 -0.257 -0.072 RESID 51 (E): -0.341 -0.129 -0.019 1.193 -0.419 -0.240 RESID 52 (D): -2.842 -0.153 -0.548 -0.386 -0.102 -0.758 RESID 53 (G): 0.260 ----- 0.308 0.415 ----- 1.107 RESID 54 (R): -2.659 0.203 0.196 -1.303 0.964 -0.231 RESID 55 (T): -2.709 0.254 0.260 -0.019 1.002 0.150 RESID 56 (L): -3.163 -0.030 2.101 0.391 -0.835 -0.128 RESID 57 (S): -3.196 0.296 1.470 -0.848 -0.226 0.544 RESID 58 (D): 3.409 -0.081 0.225 0.435 -0.010 -0.102 RESID 59 (Y): -0.731 0.125 -1.361 0.300 1.463 0.125 RESID 60 (N): -1.991 -0.022 -0.308 0.137 0.096 0.248 RESID 61 (I): -1.713 -0.480 0.093 0.030 -1.077 -0.926 RESID 62 (Q): -0.395 -0.190 0.640 0.383 -0.210 -0.337 RESID 63 (K): -2.026 0.107 -0.557 -0.639 0.548 -0.116 RESID 64 (E): -6.153 -0.262 -0.558 0.185 -1.595 0.922 RESID 65 (S): 0.252 0.077 -2.353 0.924 0.667 -0.008 RESID 66 (T): -4.498 0.342 0.271 0.425 -0.267 0.071 RESID 67 (L): -0.018 0.379 0.115 -0.308 1.256 1.156 RESID 68 (H): -4.784 -0.300 -0.860 0.363 -2.545 -0.040 RESID 69 (L): 1.223 0.401 1.359 -0.591 -0.342 0.883 RESID 70 (V): 1.485 0.110 -0.870 -0.351 2.470 1.237 RESID 71 (L): -1.958 0.161 0.239 0.342 -0.198 -0.414 RESID 72 (R): 2.879 -0.042 -0.554 -0.007 0.058 0.235 DATA CS_STAT_INFO N RMS: 2.634 ppm Count: 68 Average Difference: 0.947 +/- 2.476 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 74 Average Difference: -0.081 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 71 Average Difference: -0.015 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 0.682 ppm Count: 71 Average Difference: 0.037 +/- 0.685 ppm DATA CS_STAT_INFO CB RMS: 1.080 ppm Count: 67 Average Difference: -0.258 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 68 Average Difference: -0.168 +/- 0.556 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.635 1.585 RESID 2 (Q): HA 5.249 5.249 5.375 -0.127 RESID 2 (Q): C 175.920 175.920 175.423 0.497 RESID 2 (Q): CA 55.080 55.080 55.430 -0.350 RESID 2 (Q): CB 30.760 30.760 30.215 0.545 RESID 2 (Q): H 8.900 8.900 8.388 0.512 RESID 3 (I): N 115.340 115.340 116.595 -1.255 RESID 3 (I): HA 4.213 4.213 4.272 -0.059 RESID 3 (I): C 172.450 172.450 173.536 -1.086 RESID 3 (I): CA 59.570 59.570 59.276 0.294 RESID 3 (I): CB 42.210 42.210 41.495 0.715 RESID 3 (I): H 8.320 8.320 8.430 -0.110 RESID 4 (F): N 118.110 118.110 121.363 -3.253 RESID 4 (F): HA 5.630 5.630 5.126 0.504 RESID 4 (F): C 175.320 175.320 175.381 -0.061 RESID 4 (F): CA 55.210 55.210 56.641 -1.431 RESID 4 (F): CB 41.480 41.480 40.876 0.604 RESID 4 (F): H 8.610 8.610 7.944 0.666 RESID 5 (V): N 121.000 121.000 123.337 -2.337 RESID 5 (V): HA 4.725 4.725 4.775 -0.050 RESID 5 (V): C 174.870 174.870 175.097 -0.227 RESID 5 (V): CA 60.620 60.620 61.457 -0.837 RESID 5 (V): CB 34.230 34.230 33.091 1.139 RESID 5 (V): H 9.300 9.300 9.085 0.215 RESID 6 (K): N 127.520 127.520 129.842 -2.322 RESID 6 (K): HA 5.367 5.367 5.136 0.231 RESID 6 (K): C 177.140 177.140 176.745 0.395 RESID 6 (K): CA 54.520 54.520 55.559 -1.039 RESID 6 (K): CB 35.050 35.050 33.837 1.213 RESID 6 (K): H 8.820 8.820 8.722 0.098 RESID 7 (T): N 115.400 115.400 116.737 -1.337 RESID 7 (T): HA 4.970 4.970 4.918 0.052 RESID 7 (T): C 176.910 176.910 176.158 0.752 RESID 7 (T): CA 60.470 60.470 60.489 -0.019 RESID 7 (T): CB 70.630 70.630 70.392 0.238 RESID 7 (T): H 8.730 8.730 8.836 -0.106 RESID 8 (L): N 121.330 121.330 121.382 -0.052 RESID 8 (L): HA 4.310 4.310 4.510 -0.200 RESID 8 (L): C 178.800 178.800 177.938 0.862 RESID 8 (L): CA 57.580 57.580 56.804 0.776 RESID 8 (L): CB 41.970 41.970 42.136 -0.166 RESID 8 (L): H 9.100 9.100 8.796 0.304 RESID 9 (T): N 105.590 105.590 109.403 -3.813 RESID 9 (T): HA 4.428 4.428 4.305 0.123 RESID 9 (T): C 175.520 175.520 175.539 -0.019 RESID 9 (T): CA 61.400 61.400 62.282 -0.882 RESID 9 (T): CB 69.140 69.140 69.532 -0.392 RESID 9 (T): H 7.630 7.630 7.848 -0.218 RESID 10 (G): N 108.890 108.890 110.829 -1.939 RESID 10 (G): C 174.070 174.070 173.705 0.365 RESID 10 (G): CA 45.460 45.460 44.629 0.831 RESID 10 (G): H 7.810 7.810 7.894 -0.084 RESID 11 (K): N 121.600 121.600 121.878 -0.278 RESID 11 (K): HA 4.361 4.361 4.305 0.056 RESID 11 (K): C 175.940 175.940 175.454 0.486 RESID 11 (K): CA 56.280 56.280 56.651 -0.371 RESID 11 (K): CB 33.200 33.200 33.151 0.049 RESID 11 (K): H 7.280 7.280 7.934 -0.654 RESID 12 (T): N 120.440 120.440 120.786 -0.346 RESID 12 (T): HA 5.046 5.046 5.303 -0.257 RESID 12 (T): C 174.320 174.320 174.659 -0.339 RESID 12 (T): CA 62.390 62.390 62.103 0.287 RESID 12 (T): CB 69.910 69.910 70.171 -0.261 RESID 12 (T): H 8.650 8.650 8.330 0.320 RESID 13 (I): N 127.110 127.110 124.384 2.726 RESID 13 (I): HA 4.544 4.544 4.561 -0.017 RESID 13 (I): C 175.220 175.220 174.314 0.906 RESID 13 (I): CA 59.980 59.980 59.899 0.081 RESID 13 (I): CB 40.950 40.950 42.225 -1.275 RESID 13 (I): H 9.450 9.450 9.068 0.382 RESID 14 (T): N 121.520 121.520 118.130 3.390 RESID 14 (T): HA 4.964 4.964 5.256 -0.292 RESID 14 (T): C 173.790 173.790 173.465 0.325 RESID 14 (T): CA 61.940 61.940 60.742 1.198 RESID 14 (T): CB 69.650 69.650 70.554 -0.904 RESID 14 (T): H 8.710 8.710 8.364 0.346 RESID 15 (L): N 124.800 124.800 126.662 -1.862 RESID 15 (L): HA 4.780 4.780 4.727 0.053 RESID 15 (L): C 174.670 174.670 174.520 0.150 RESID 15 (L): CA 52.830 52.830 54.014 -1.183 RESID 15 (L): CB 47.070 47.070 45.901 1.169 RESID 15 (L): H 8.710 8.710 8.725 -0.015 RESID 16 (E): N 122.160 122.160 123.387 -1.227 RESID 16 (E): HA 4.917 4.917 4.577 0.340 RESID 16 (E): C 175.860 175.860 175.781 0.079 RESID 16 (E): CA 54.820 54.820 55.323 -0.503 RESID 16 (E): CB 29.450 29.450 29.082 0.367 RESID 16 (E): H 8.140 8.140 8.623 -0.483 RESID 17 (V): N 117.210 117.210 120.327 -3.117 RESID 17 (V): HA 4.714 4.714 5.146 -0.432 RESID 17 (V): C 174.160 174.160 174.933 -0.773 RESID 17 (V): CA 58.430 58.430 59.191 -0.761 RESID 17 (V): CB 36.400 36.400 35.287 1.113 RESID 17 (V): H 8.900 8.900 8.692 0.208 RESID 18 (E): N 118.990 118.990 121.551 -2.561 RESID 18 (E): HA 5.079 5.079 4.862 0.217 RESID 18 (E): C 176.160 176.160 175.805 0.355 RESID 18 (E): CA 52.720 52.720 53.026 -0.306 RESID 18 (E): CB 30.310 30.310 31.658 -1.348 RESID 18 (E): H 8.640 8.640 9.331 -0.691 RESID 19 (P): HA 4.141 4.141 4.202 -0.061 RESID 19 (P): C 175.310 175.310 177.116 -1.806 RESID 19 (P): CA 65.470 65.470 65.156 0.314 RESID 19 (P): CB 31.950 31.950 32.081 -0.131 RESID 20 (S): N 103.400 103.400 109.042 -5.642 RESID 20 (S): HA 4.370 4.370 4.419 -0.049 RESID 20 (S): C 174.660 174.660 173.896 0.764 RESID 20 (S): CA 57.400 57.400 57.220 0.180 RESID 20 (S): CB 63.370 63.370 63.184 0.186 RESID 20 (S): H 7.040 7.040 7.898 -0.858 RESID 21 (D): N 123.480 123.480 124.939 -1.459 RESID 21 (D): HA 4.695 4.695 4.765 -0.070 RESID 21 (D): C 176.360 176.360 175.767 0.593 RESID 21 (D): CA 55.700 55.700 55.030 0.670 RESID 21 (D): CB 40.800 40.800 41.991 -1.191 RESID 21 (D): H 8.030 8.030 7.970 0.060 RESID 22 (T): N 108.800 108.800 114.636 -5.836 RESID 22 (T): HA 4.920 4.920 4.658 0.262 RESID 22 (T): C 176.750 176.750 176.028 0.722 RESID 22 (T): CA 59.690 59.690 61.673 -1.983 RESID 22 (T): CB 71.200 71.200 69.733 1.467 RESID 22 (T): H 7.900 7.900 8.529 -0.629 RESID 23 (I): N 121.190 121.190 123.137 -1.947 RESID 23 (I): HA 3.657 3.657 3.721 -0.064 RESID 23 (I): C 179.040 179.040 177.550 1.490 RESID 23 (I): CA 62.260 62.260 61.775 0.485 RESID 23 (I): CB 34.350 34.350 36.020 -1.670 RESID 23 (I): H 8.560 8.560 9.018 -0.458 RESID 24 (E): N 120.830 120.830 120.319 0.511 RESID 24 (E): HA 3.917 3.917 3.950 -0.033 RESID 24 (E): C 178.640 178.640 178.779 -0.139 RESID 24 (E): CA 60.220 60.220 60.022 0.198 RESID 24 (E): CB 28.280 28.280 29.505 -1.224 RESID 24 (E): H 9.760 9.760 8.658 1.102 RESID 25 (N): N 120.570 120.570 117.882 2.688 RESID 25 (N): HA 4.525 4.525 4.421 0.104 RESID 25 (N): C 178.380 178.380 177.766 0.614 RESID 25 (N): CA 56.060 56.060 56.008 0.053 RESID 25 (N): CB 38.450 38.450 38.287 0.163 RESID 25 (N): H 7.920 7.920 7.647 0.273 RESID 26 (V): N 121.710 121.710 120.501 1.209 RESID 26 (V): HA 3.397 3.397 3.772 -0.375 RESID 26 (V): C 177.950 177.950 177.338 0.612 RESID 26 (V): CA 67.660 67.660 65.002 2.658 RESID 26 (V): CB 30.840 30.840 31.946 -1.106 RESID 26 (V): H 8.070 8.070 8.129 -0.059 RESID 27 (K): N 118.860 118.860 120.296 -1.436 RESID 27 (K): HA 4.580 4.580 4.080 0.500 RESID 27 (K): C 180.550 180.550 178.874 1.676 RESID 27 (K): CA 59.250 59.250 59.749 -0.499 RESID 27 (K): CB 33.730 33.730 31.886 1.844 RESID 27 (K): H 8.560 8.560 8.231 0.329 RESID 28 (A): N 123.440 123.440 121.846 1.594 RESID 28 (A): HA 4.160 4.160 4.105 0.055 RESID 28 (A): C 180.300 180.300 179.148 1.152 RESID 28 (A): CA 55.370 55.370 54.909 0.461 RESID 28 (A): CB 17.710 17.710 18.287 -0.577 RESID 28 (A): H 8.060 8.060 7.717 0.343 RESID 29 (K): N 119.940 119.940 119.676 0.264 RESID 29 (K): HA 4.207 4.207 3.913 0.294 RESID 29 (K): C 180.320 180.320 179.014 1.306 RESID 29 (K): CA 59.650 59.650 59.686 -0.036 RESID 29 (K): CB 33.290 33.290 32.204 1.086 RESID 29 (K): H 7.850 7.850 7.654 0.196 RESID 30 (I): N 121.080 121.080 119.702 1.378 RESID 30 (I): HA 3.507 3.507 3.628 -0.121 RESID 30 (I): C 178.310 178.310 177.523 0.787 RESID 30 (I): CA 66.150 66.150 65.234 0.917 RESID 30 (I): CB 36.800 36.800 37.362 -0.562 RESID 30 (I): H 8.280 8.280 8.008 0.272 RESID 31 (Q): N 123.490 123.490 120.779 2.711 RESID 31 (Q): HA 3.829 3.829 3.844 -0.015 RESID 31 (Q): C 178.890 178.890 178.063 0.827 RESID 31 (Q): CA 60.000 60.000 59.390 0.610 RESID 31 (Q): CB 27.720 27.720 28.312 -0.592 RESID 31 (Q): H 8.580 8.580 8.075 0.505 RESID 32 (D): N 119.360 119.360 118.707 0.653 RESID 32 (D): HA 4.354 4.354 4.395 -0.041 RESID 32 (D): C 177.250 177.250 178.203 -0.953 RESID 32 (D): CA 57.190 57.190 56.668 0.522 RESID 32 (D): CB 40.580 40.580 40.891 -0.311 RESID 32 (D): H 8.010 8.010 7.844 0.166 RESID 33 (K): N 115.130 115.130 118.466 -3.336 RESID 33 (K): HA 4.337 4.337 4.182 0.155 RESID 33 (K): C 177.870 177.870 177.572 0.298 RESID 33 (K): CA 58.050 58.050 58.013 0.037 RESID 33 (K): CB 34.170 34.170 33.311 0.859 RESID 33 (K): H 7.430 7.430 7.822 -0.392 RESID 34 (E): N 113.870 113.870 114.510 -0.640 RESID 34 (E): HA 4.625 4.625 4.464 0.161 RESID 34 (E): C 177.840 177.840 176.851 0.989 RESID 34 (E): CA 55.170 55.170 55.659 -0.489 RESID 34 (E): CB 32.660 32.660 31.717 0.943 RESID 34 (E): H 8.740 8.740 8.261 0.479 RESID 35 (G): N 108.650 108.650 107.543 1.107 RESID 35 (G): C 173.960 173.960 174.796 -0.836 RESID 35 (G): CA 46.080 46.080 45.627 0.453 RESID 35 (G): H 8.530 8.530 7.902 0.628 RESID 36 (I): N 119.880 119.880 123.469 -3.589 RESID 36 (I): HA 4.445 4.445 4.278 0.167 RESID 36 (I): C 173.590 173.590 173.989 -0.399 RESID 36 (I): CA 57.750 57.750 58.646 -0.896 RESID 36 (I): CB 40.580 40.580 38.638 1.942 RESID 36 (I): H 6.150 6.150 7.772 -1.622 RESID 37 (P): HA 4.634 4.634 4.887 -0.253 RESID 37 (P): C 176.940 176.940 176.013 0.927 RESID 37 (P): CA 61.660 61.660 60.772 0.888 RESID 37 (P): CB 31.850 31.850 31.273 0.577 RESID 38 (P): HA 4.117 4.117 4.060 0.057 RESID 38 (P): C 178.320 178.320 178.308 0.012 RESID 38 (P): CA 66.260 66.260 66.379 -0.119 RESID 38 (P): CB 32.890 32.890 31.777 1.113 RESID 39 (D): N 113.380 113.380 112.869 0.511 RESID 39 (D): HA 4.430 4.430 4.606 -0.176 RESID 39 (D): C 177.090 177.090 176.807 0.283 RESID 39 (D): CA 55.640 55.640 54.181 1.459 RESID 39 (D): CB 39.540 39.540 40.142 -0.601 RESID 39 (D): H 8.550 8.550 8.557 -0.007 RESID 40 (Q): N 116.780 116.780 116.797 -0.017 RESID 40 (Q): HA 4.464 4.464 4.470 -0.006 RESID 40 (Q): C 175.380 175.380 176.059 -0.679 RESID 40 (Q): CA 55.640 55.640 57.001 -1.361 RESID 40 (Q): CB 30.140 30.140 29.933 0.207 RESID 40 (Q): H 7.820 7.820 7.765 0.055 RESID 41 (Q): N 117.720 117.720 118.426 -0.706 RESID 41 (Q): HA 4.244 4.244 4.855 -0.611 RESID 41 (Q): C 176.300 176.300 174.871 1.429 RESID 41 (Q): CA 56.470 56.470 55.330 1.141 RESID 41 (Q): CB 31.650 31.650 31.324 0.326 RESID 41 (Q): H 7.480 7.480 7.579 -0.099 RESID 42 (R): N 122.680 122.680 120.931 1.749 RESID 42 (R): HA 4.500 4.500 4.697 -0.197 RESID 42 (R): C 174.050 174.050 173.763 0.287 RESID 42 (R): CA 55.050 55.050 54.866 0.184 RESID 42 (R): CB 31.750 31.750 32.804 -1.054 RESID 42 (R): H 8.530 8.530 8.285 0.245 RESID 43 (L): N 124.040 124.040 125.486 -1.446 RESID 43 (L): C 175.290 175.290 175.733 -0.443 RESID 43 (L): CA 52.980 52.980 53.637 -0.657 RESID 43 (L): CB 45.790 45.790 43.818 1.972 RESID 43 (L): H 8.820 8.820 8.596 0.224 RESID 44 (I): N 121.920 121.920 123.171 -1.251 RESID 44 (I): HA 4.992 4.992 4.418 0.574 RESID 44 (I): C 176.060 176.060 174.271 1.789 RESID 44 (I): CA 58.980 58.980 60.294 -1.314 RESID 44 (I): CB 41.420 41.420 41.496 -0.076 RESID 44 (I): H 9.030 9.030 8.213 0.817 RESID 45 (F): N 125.390 125.390 128.074 -2.684 RESID 45 (F): HA 5.045 5.045 4.956 0.089 RESID 45 (F): C 174.470 174.470 174.607 -0.137 RESID 45 (F): CA 57.020 57.020 56.914 0.106 RESID 45 (F): CB 43.760 43.760 42.540 1.220 RESID 45 (F): H 8.830 8.830 8.210 0.620 RESID 46 (A): N 132.200 132.200 130.596 1.604 RESID 46 (A): HA 3.690 3.690 3.709 -0.019 RESID 46 (A): C 177.290 177.290 177.720 -0.430 RESID 46 (A): CA 52.540 52.540 52.584 -0.044 RESID 46 (A): CB 16.570 16.570 16.465 0.104 RESID 46 (A): H 8.810 8.810 8.884 -0.074 RESID 47 (G): N 102.340 102.340 104.856 -2.516 RESID 47 (G): C 173.810 173.810 174.241 -0.431 RESID 47 (G): CA 45.350 45.350 45.075 0.275 RESID 47 (G): H 8.130 8.130 8.547 -0.417 RESID 48 (K): N 121.570 121.570 122.554 -0.984 RESID 48 (K): HA 4.622 4.622 4.546 0.076 RESID 48 (K): C 174.700 174.700 175.526 -0.826 RESID 48 (K): CA 54.550 54.550 54.845 -0.295 RESID 48 (K): CB 34.530 34.530 33.311 1.219 RESID 48 (K): H 7.980 7.980 7.567 0.413 RESID 49 (Q): N 122.410 122.410 126.870 -4.460 RESID 49 (Q): HA 4.560 4.560 4.391 0.169 RESID 49 (Q): C 175.670 175.670 175.947 -0.277 RESID 49 (Q): CA 55.740 55.740 56.518 -0.778 RESID 49 (Q): CB 29.000 29.000 29.161 -0.161 RESID 49 (Q): H 8.600 8.600 8.753 -0.153 RESID 50 (L): N 125.520 125.520 127.283 -1.763 RESID 50 (L): HA 4.090 4.090 3.926 0.164 RESID 50 (L): C 176.660 176.660 176.465 0.195 RESID 50 (L): CA 54.240 54.240 55.550 -1.310 RESID 50 (L): CB 41.570 41.570 42.026 -0.457 RESID 50 (L): H 8.530 8.530 8.095 0.435 RESID 51 (E): N 122.940 122.940 118.762 4.178 RESID 51 (E): HA 4.488 4.488 4.580 -0.092 RESID 51 (E): C 175.870 175.870 176.123 -0.253 RESID 51 (E): CA 55.960 55.960 55.465 0.495 RESID 51 (E): CB 31.570 31.570 32.940 -1.370 RESID 51 (E): H 8.400 8.400 8.384 0.016 RESID 52 (D): N 120.030 120.030 124.922 -4.892 RESID 52 (D): HA 4.359 4.359 4.453 -0.094 RESID 52 (D): C 177.330 177.330 178.033 -0.703 RESID 52 (D): CA 56.960 56.960 58.120 -1.160 RESID 52 (D): CB 40.850 40.850 41.020 -0.170 RESID 52 (D): H 8.160 8.160 8.907 -0.747 RESID 53 (G): N 106.660 106.660 106.261 0.399 RESID 53 (G): C 174.870 174.870 174.291 0.579 RESID 53 (G): CA 45.170 45.170 45.231 -0.061 RESID 53 (G): H 9.390 9.390 8.554 0.836 RESID 54 (R): N 119.050 119.050 120.024 -0.974 RESID 54 (R): HA 4.695 4.695 4.641 0.054 RESID 54 (R): C 175.350 175.350 174.963 0.387 RESID 54 (R): CA 54.390 54.390 54.017 0.374 RESID 54 (R): CB 32.650 32.650 32.505 0.145 RESID 54 (R): H 7.460 7.460 7.423 0.037 RESID 55 (T): N 108.400 108.400 112.701 -4.301 RESID 55 (T): HA 5.240 5.240 4.965 0.275 RESID 55 (T): C 176.560 176.560 176.757 -0.197 RESID 55 (T): CA 59.690 59.690 60.287 -0.597 RESID 55 (T): CB 72.260 72.260 70.505 1.755 RESID 55 (T): H 8.730 8.730 9.098 -0.368 RESID 56 (L): N 117.920 117.920 122.147 -4.227 RESID 56 (L): HA 4.060 4.060 4.033 0.027 RESID 56 (L): C 180.810 180.810 178.583 2.227 RESID 56 (L): CA 58.710 58.710 58.486 0.224 RESID 56 (L): CB 40.370 40.370 41.024 -0.654 RESID 56 (L): H 8.140 8.140 8.498 -0.358 RESID 57 (S): N 113.330 113.330 114.953 -1.623 RESID 57 (S): HA 4.370 4.370 4.153 0.217 RESID 57 (S): C 178.310 178.310 176.951 1.359 RESID 57 (S): CA 61.080 61.080 61.620 -0.540 RESID 57 (S): CB 62.530 62.530 62.580 -0.050 RESID 57 (S): H 8.470 8.470 7.835 0.635 RESID 58 (D): N 124.190 124.190 122.920 1.270 RESID 58 (D): HA 4.296 4.296 4.210 0.086 RESID 58 (D): C 177.400 177.400 177.447 -0.047 RESID 58 (D): CA 57.180 57.180 57.348 -0.168 RESID 58 (D): CB 40.100 40.100 40.073 0.027 RESID 58 (D): H 7.930 7.930 8.320 -0.390 RESID 59 (Y): N 115.510 115.510 115.223 0.287 RESID 59 (Y): HA 4.670 4.670 4.623 0.047 RESID 59 (Y): C 174.700 174.700 175.468 -0.768 RESID 59 (Y): CA 58.250 58.250 57.603 0.647 RESID 59 (Y): CB 40.070 40.070 38.912 1.158 RESID 59 (Y): H 7.250 7.250 7.342 -0.092 RESID 60 (N): N 115.900 115.900 117.501 -1.601 RESID 60 (N): HA 4.355 4.355 4.371 -0.016 RESID 60 (N): C 174.340 174.340 174.605 -0.265 RESID 60 (N): CA 54.120 54.120 54.104 0.016 RESID 60 (N): CB 37.410 37.410 37.477 -0.068 RESID 60 (N): H 8.150 8.150 7.806 0.344 RESID 61 (I): N 118.600 118.600 120.769 -2.169 RESID 61 (I): HA 3.393 3.393 3.648 -0.255 RESID 61 (I): C 174.610 174.610 174.956 -0.346 RESID 61 (I): CA 62.420 62.420 61.910 0.510 RESID 61 (I): CB 36.740 36.740 36.438 0.302 RESID 61 (I): H 7.250 7.250 7.524 -0.274 RESID 62 (Q): N 124.740 124.740 126.638 -1.898 RESID 62 (Q): HA 4.506 4.506 4.585 -0.079 RESID 62 (Q): C 175.970 175.970 175.932 0.038 RESID 62 (Q): CA 53.660 53.660 54.251 -0.591 RESID 62 (Q): CB 31.650 31.650 31.164 0.486 RESID 62 (Q): H 7.610 7.610 7.977 -0.367 RESID 63 (K): N 120.300 120.300 119.979 0.321 RESID 63 (K): HA 4.001 4.001 4.023 -0.022 RESID 63 (K): C 175.810 175.810 177.320 -1.510 RESID 63 (K): CA 57.790 57.790 57.650 0.140 RESID 63 (K): CB 32.650 32.650 32.197 0.453 RESID 63 (K): H 8.490 8.490 8.605 -0.115 RESID 64 (E): N 113.950 113.950 119.725 -5.775 RESID 64 (E): HA 3.465 3.465 3.797 -0.332 RESID 64 (E): C 175.250 175.250 175.457 -0.207 RESID 64 (E): CA 57.890 57.890 57.496 0.394 RESID 64 (E): CB 25.900 25.900 28.533 -2.633 RESID 64 (E): H 9.280 9.280 8.801 0.479 RESID 65 (S): N 114.730 114.730 115.279 -0.549 RESID 65 (S): HA 4.640 4.640 4.760 -0.120 RESID 65 (S): C 172.160 172.160 174.692 -2.532 RESID 65 (S): CA 60.890 60.890 58.928 1.962 RESID 65 (S): CB 64.910 64.910 63.579 1.331 RESID 65 (S): H 7.670 7.670 7.482 0.188 RESID 66 (T): N 117.110 117.110 123.580 -6.470 RESID 66 (T): HA 5.270 5.270 4.813 0.457 RESID 66 (T): C 173.950 173.950 174.717 -0.767 RESID 66 (T): CA 62.340 62.340 62.995 -0.655 RESID 66 (T): CB 70.080 70.080 69.502 0.578 RESID 66 (T): H 8.730 8.730 8.778 -0.048 RESID 67 (L): N 127.110 127.110 127.284 -0.174 RESID 67 (L): HA 5.060 5.060 4.869 0.191 RESID 67 (L): C 175.770 175.770 175.859 -0.089 RESID 67 (L): CA 53.900 53.900 54.331 -0.431 RESID 67 (L): CB 44.260 44.260 43.299 0.961 RESID 67 (L): H 9.410 9.410 9.178 0.232 RESID 68 (H): N 118.380 118.380 122.603 -4.223 RESID 68 (H): HA 5.240 5.240 5.324 -0.084 RESID 68 (H): C 173.150 173.150 174.200 -1.050 RESID 68 (H): CA 55.000 55.000 53.708 1.292 RESID 68 (H): CB 30.530 30.530 31.899 -1.369 RESID 68 (H): H 9.230 9.230 8.359 0.871 RESID 69 (L): N 124.460 124.460 130.163 -5.703 RESID 69 (L): HA 5.190 5.190 4.634 0.556 RESID 69 (L): C 175.270 175.270 174.672 0.598 RESID 69 (L): CA 53.890 53.890 54.647 -0.756 RESID 69 (L): CB 44.380 44.380 42.943 1.437 RESID 69 (L): H 8.340 8.340 7.846 0.494 RESID 70 (V): N 126.940 126.940 126.193 0.747 RESID 70 (V): HA 4.350 4.350 4.193 0.157 RESID 70 (V): C 174.000 174.000 174.200 -0.200 RESID 70 (V): CA 60.800 60.800 60.460 0.340 RESID 70 (V): CB 34.910 34.910 35.026 -0.116 RESID 70 (V): H 9.200 9.200 8.132 1.068 RESID 71 (L): N 123.130 123.130 125.471 -2.341 RESID 71 (L): HA 5.060 5.060 5.264 -0.204 RESID 71 (L): C 177.830 177.830 176.283 1.547 RESID 71 (L): CA 53.940 53.940 53.826 0.114 RESID 71 (L): CB 42.850 42.850 43.104 -0.254 RESID 71 (L): H 8.120 8.120 8.260 -0.140 RESID 72 (R): N 123.490 123.490 124.511 -1.021 RESID 72 (R): HA 4.301 4.301 4.730 -0.429 RESID 72 (R): C 175.350 175.350 174.450 0.900 RESID 72 (R): CA 55.610 55.610 54.795 0.815 RESID 72 (R): CB 31.350 31.350 33.374 -2.025 RESID 72 (R): H 8.580 8.580 8.621 -0.041 N HA C CA CB H RESID 3 (I): -1.255 -0.059 -1.086 0.294 0.715 -0.110 RESID 4 (F): -3.253 0.504 -0.061 -1.431 0.604 0.666 RESID 5 (V): -2.337 -0.050 -0.227 -0.837 1.139 0.215 RESID 6 (K): -2.322 0.231 0.395 -1.039 1.213 0.098 RESID 7 (T): -1.337 0.052 0.752 -0.019 0.238 -0.106 RESID 8 (L): -0.052 -0.200 0.862 0.776 -0.166 0.304 RESID 9 (T): -3.813 0.123 -0.019 -0.882 -0.392 -0.218 RESID 10 (G): -1.939 ----- 0.365 0.831 ----- -0.084 RESID 11 (K): -0.278 0.056 0.486 -0.371 0.049 -0.654 RESID 12 (T): -0.346 -0.257 -0.339 0.287 -0.261 0.320 RESID 13 (I): 2.726 -0.017 0.906 0.081 -1.275 0.382 RESID 14 (T): 3.390 -0.292 0.325 1.198 -0.904 0.346 RESID 15 (L): -1.862 0.053 0.150 -1.183 1.169 -0.015 RESID 16 (E): -1.227 0.340 0.079 -0.503 0.367 -0.483 RESID 17 (V): -3.117 -0.432 -0.773 -0.761 1.113 0.208 RESID 18 (E): -2.561 0.217 0.355 -0.306 -1.348 -0.691 RESID 19 (P): ----- -0.061 -1.806 0.314 -0.131 ----- RESID 20 (S): -5.642 -0.049 0.764 0.180 0.186 -0.858 RESID 21 (D): -1.459 -0.070 0.593 0.670 -1.191 0.060 RESID 22 (T): -5.836 0.262 0.722 -1.983 1.467 -0.629 RESID 23 (I): -1.947 -0.064 1.490 0.485 -1.670 -0.458 RESID 24 (E): 0.511 -0.033 -0.139 0.198 -1.224 1.102 RESID 25 (N): 2.688 0.104 0.614 0.053 0.163 0.273 RESID 26 (V): 1.209 -0.375 0.612 2.658 -1.106 -0.059 RESID 27 (K): -1.436 0.500 1.676 -0.499 1.844 0.329 RESID 28 (A): 1.594 0.055 1.152 0.461 -0.577 0.343 RESID 29 (K): 0.264 0.294 1.306 -0.036 1.086 0.196 RESID 30 (I): 1.378 -0.121 0.787 0.917 -0.562 0.272 RESID 31 (Q): 2.711 -0.015 0.827 0.610 -0.592 0.505 RESID 32 (D): 0.653 -0.041 -0.953 0.522 -0.311 0.166 RESID 33 (K): -3.336 0.155 0.298 0.037 0.859 -0.392 RESID 34 (E): -0.640 0.161 0.989 -0.489 0.943 0.479 RESID 35 (G): 1.107 ----- -0.836 0.453 ----- 0.628 RESID 36 (I): -3.589 0.167 -0.399 -0.896 1.942 -1.622 RESID 37 (P): ----- -0.253 0.927 0.888 0.577 ----- RESID 38 (P): ----- 0.057 0.012 -0.119 1.113 ----- RESID 39 (D): 0.511 -0.176 0.283 1.459 -0.601 -0.007 RESID 40 (Q): -0.017 -0.006 -0.679 -1.361 0.207 0.055 RESID 41 (Q): -0.706 -0.611 1.429 1.141 0.326 -0.099 RESID 42 (R): 1.749 -0.197 0.287 0.184 -1.054 0.245 RESID 43 (L): -1.446 ----- -0.443 -0.657 1.972 0.224 RESID 44 (I): -1.251 0.574 1.789 -1.314 -0.076 0.817 RESID 45 (F): -2.684 0.089 -0.137 0.106 1.220 0.620 RESID 46 (A): 1.604 -0.019 -0.430 -0.044 0.104 -0.074 RESID 47 (G): -2.516 ----- -0.431 0.275 ----- -0.417 RESID 48 (K): -0.984 0.076 -0.826 -0.295 1.219 0.413 RESID 49 (Q): -4.460 0.169 -0.277 -0.778 -0.161 -0.153 RESID 50 (L): -1.763 0.164 0.195 -1.310 -0.457 0.435 RESID 51 (E): 4.178 -0.092 -0.253 0.495 -1.370 0.016 RESID 52 (D): -4.892 -0.094 -0.703 -1.160 -0.170 -0.747 RESID 53 (G): 0.399 ----- 0.579 -0.061 ----- 0.836 RESID 54 (R): -0.974 0.054 0.387 0.374 0.145 0.037 RESID 55 (T): -4.301 0.275 -0.197 -0.597 1.755 -0.368 RESID 56 (L): -4.227 0.027 2.227 0.224 -0.654 -0.358 RESID 57 (S): -1.623 0.217 1.359 -0.540 -0.050 0.635 RESID 58 (D): 1.270 0.086 -0.047 -0.168 0.027 -0.390 RESID 59 (Y): 0.287 0.047 -0.768 0.647 1.158 -0.092 RESID 60 (N): -1.601 -0.016 -0.265 0.016 -0.068 0.344 RESID 61 (I): -2.169 -0.255 -0.346 0.510 0.302 -0.274 RESID 62 (Q): -1.898 -0.079 0.038 -0.591 0.486 -0.367 RESID 63 (K): 0.321 -0.022 -1.510 0.140 0.453 -0.115 RESID 64 (E): -5.775 -0.332 -0.207 0.394 -2.633 0.479 RESID 65 (S): -0.549 -0.120 -2.532 1.962 1.331 0.188 RESID 66 (T): -6.470 0.457 -0.767 -0.655 0.578 -0.048 RESID 67 (L): -0.174 0.191 -0.089 -0.431 0.961 0.232 RESID 68 (H): -4.223 -0.084 -1.050 1.292 -1.369 0.871 RESID 69 (L): -5.703 0.556 0.598 -0.756 1.437 0.494 RESID 70 (V): 0.747 0.157 -0.200 0.340 -0.116 1.068 RESID 71 (L): -2.341 -0.204 1.547 0.114 -0.254 -0.140 RESID 72 (R): -1.021 -0.429 0.900 0.815 -2.025 -0.041 DATA CS_STAT_INFO N RMS: 2.661 ppm Count: 68 Average Difference: 1.213 +/- 2.386 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 74 Average Difference: -0.047 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 71 Average Difference: -0.152 +/- 0.862 ppm DATA CS_STAT_INFO CA RMS: 0.814 ppm Count: 71 Average Difference: 0.000 +/- 0.820 ppm DATA CS_STAT_INFO CB RMS: 1.001 ppm Count: 67 Average Difference: -0.123 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 68 Average Difference: -0.079 +/- 0.479 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.287 2.933 RESID 2 (Q): HA 5.249 5.249 5.274 -0.025 RESID 2 (Q): C 175.920 175.920 175.614 0.306 RESID 2 (Q): CA 55.080 55.080 55.243 -0.163 RESID 2 (Q): CB 30.760 30.760 29.896 0.864 RESID 2 (Q): H 8.900 8.900 8.550 0.350 RESID 3 (I): N 115.340 115.340 115.960 -0.620 RESID 3 (I): HA 4.213 4.213 4.079 0.134 RESID 3 (I): C 172.450 172.450 173.452 -1.002 RESID 3 (I): CA 59.570 59.570 60.042 -0.472 RESID 3 (I): CB 42.210 42.210 41.626 0.584 RESID 3 (I): H 8.320 8.320 8.275 0.045 RESID 4 (F): N 118.110 118.110 120.003 -1.893 RESID 4 (F): HA 5.630 5.630 5.170 0.460 RESID 4 (F): C 175.320 175.320 175.208 0.112 RESID 4 (F): CA 55.210 55.210 54.905 0.305 RESID 4 (F): CB 41.480 41.480 41.850 -0.370 RESID 4 (F): H 8.610 8.610 8.859 -0.249 RESID 5 (V): N 121.000 121.000 120.577 0.423 RESID 5 (V): HA 4.725 4.725 4.865 -0.140 RESID 5 (V): C 174.870 174.870 175.320 -0.450 RESID 5 (V): CA 60.620 60.620 61.444 -0.824 RESID 5 (V): CB 34.230 34.230 34.606 -0.376 RESID 5 (V): H 9.300 9.300 8.425 0.875 RESID 6 (K): N 127.520 127.520 128.093 -0.573 RESID 6 (K): HA 5.367 5.367 5.233 0.134 RESID 6 (K): C 177.140 177.140 177.219 -0.079 RESID 6 (K): CA 54.520 54.520 54.395 0.125 RESID 6 (K): CB 35.050 35.050 32.476 2.574 RESID 6 (K): H 8.820 8.820 8.953 -0.133 RESID 7 (T): N 115.400 115.400 115.200 0.200 RESID 7 (T): HA 4.970 4.970 4.420 0.550 RESID 7 (T): C 176.910 176.910 175.775 1.135 RESID 7 (T): CA 60.470 60.470 61.269 -0.799 RESID 7 (T): CB 70.630 70.630 70.334 0.296 RESID 7 (T): H 8.730 8.730 8.415 0.315 RESID 8 (L): N 121.330 121.330 118.295 3.035 RESID 8 (L): HA 4.310 4.310 4.239 0.071 RESID 8 (L): C 178.800 178.800 178.207 0.593 RESID 8 (L): CA 57.580 57.580 56.583 0.997 RESID 8 (L): CB 41.970 41.970 42.030 -0.060 RESID 8 (L): H 9.100 9.100 8.983 0.117 RESID 9 (T): N 105.590 105.590 108.626 -3.036 RESID 9 (T): HA 4.428 4.428 4.366 0.062 RESID 9 (T): C 175.520 175.520 176.047 -0.527 RESID 9 (T): CA 61.400 61.400 61.646 -0.246 RESID 9 (T): CB 69.140 69.140 68.698 0.442 RESID 9 (T): H 7.630 7.630 7.741 -0.111 RESID 10 (G): N 108.890 108.890 111.050 -2.160 RESID 10 (G): C 174.070 174.070 173.779 0.291 RESID 10 (G): CA 45.460 45.460 45.862 -0.402 RESID 10 (G): H 7.810 7.810 8.606 -0.796 RESID 11 (K): N 121.600 121.600 121.611 -0.011 RESID 11 (K): HA 4.361 4.361 4.259 0.102 RESID 11 (K): C 175.940 175.940 176.062 -0.122 RESID 11 (K): CA 56.280 56.280 55.602 0.678 RESID 11 (K): CB 33.200 33.200 32.544 0.657 RESID 11 (K): H 7.280 7.280 7.661 -0.381 RESID 12 (T): N 120.440 120.440 117.631 2.809 RESID 12 (T): HA 5.046 5.046 4.444 0.602 RESID 12 (T): C 174.320 174.320 174.661 -0.341 RESID 12 (T): CA 62.390 62.390 62.904 -0.514 RESID 12 (T): CB 69.910 69.910 68.872 1.038 RESID 12 (T): H 8.650 8.650 8.272 0.378 RESID 13 (I): N 127.110 127.110 128.986 -1.876 RESID 13 (I): HA 4.544 4.544 4.214 0.330 RESID 13 (I): C 175.220 175.220 175.938 -0.718 RESID 13 (I): CA 59.980 59.980 61.249 -1.269 RESID 13 (I): CB 40.950 40.950 39.284 1.666 RESID 13 (I): H 9.450 9.450 8.327 1.123 RESID 14 (T): N 121.520 121.520 122.829 -1.309 RESID 14 (T): HA 4.964 4.964 4.862 0.102 RESID 14 (T): C 173.790 173.790 173.922 -0.132 RESID 14 (T): CA 61.940 61.940 62.179 -0.239 RESID 14 (T): CB 69.650 69.650 69.307 0.343 RESID 14 (T): H 8.710 8.710 8.361 0.349 RESID 15 (L): N 124.800 124.800 128.594 -3.794 RESID 15 (L): HA 4.780 4.780 4.669 0.111 RESID 15 (L): C 174.670 174.670 175.653 -0.983 RESID 15 (L): CA 52.830 52.830 54.078 -1.248 RESID 15 (L): CB 47.070 47.070 43.749 3.321 RESID 15 (L): H 8.710 8.710 8.649 0.061 RESID 16 (E): N 122.160 122.160 121.958 0.202 RESID 16 (E): HA 4.917 4.917 5.040 -0.123 RESID 16 (E): C 175.860 175.860 176.030 -0.170 RESID 16 (E): CA 54.820 54.820 55.481 -0.661 RESID 16 (E): CB 29.450 29.450 31.508 -2.058 RESID 16 (E): H 8.140 8.140 8.575 -0.435 RESID 17 (V): N 117.210 117.210 119.995 -2.785 RESID 17 (V): HA 4.714 4.714 4.795 -0.081 RESID 17 (V): C 174.160 174.160 174.188 -0.028 RESID 17 (V): CA 58.430 58.430 59.267 -0.837 RESID 17 (V): CB 36.400 36.400 35.088 1.312 RESID 17 (V): H 8.900 8.900 8.610 0.290 RESID 18 (E): N 118.990 118.990 118.587 0.403 RESID 18 (E): HA 5.079 5.079 4.983 0.096 RESID 18 (E): C 176.160 176.160 175.370 0.790 RESID 18 (E): CA 52.720 52.720 51.730 0.990 RESID 18 (E): CB 30.310 30.310 32.400 -2.090 RESID 18 (E): H 8.640 8.640 8.267 0.373 RESID 19 (P): HA 4.141 4.141 4.248 -0.107 RESID 19 (P): C 175.310 175.310 178.243 -2.933 RESID 19 (P): CA 65.470 65.470 64.704 0.766 RESID 19 (P): CB 31.950 31.950 31.903 0.047 RESID 20 (S): N 103.400 103.400 112.184 -8.784 RESID 20 (S): HA 4.370 4.370 4.116 0.254 RESID 20 (S): C 174.660 174.660 174.336 0.324 RESID 20 (S): CA 57.400 57.400 60.277 -2.877 RESID 20 (S): CB 63.370 63.370 62.823 0.547 RESID 20 (S): H 7.040 7.040 8.185 -1.145 RESID 21 (D): N 123.480 123.480 122.675 0.805 RESID 21 (D): HA 4.695 4.695 4.563 0.132 RESID 21 (D): C 176.360 176.360 175.650 0.710 RESID 21 (D): CA 55.700 55.700 55.802 -0.102 RESID 21 (D): CB 40.800 40.800 41.811 -1.011 RESID 21 (D): H 8.030 8.030 7.787 0.243 RESID 22 (T): N 108.800 108.800 111.022 -2.222 RESID 22 (T): HA 4.920 4.920 4.859 0.061 RESID 22 (T): C 176.750 176.750 175.717 1.033 RESID 22 (T): CA 59.690 59.690 60.563 -0.873 RESID 22 (T): CB 71.200 71.200 71.133 0.067 RESID 22 (T): H 7.900 7.900 8.209 -0.309 RESID 23 (I): N 121.190 121.190 122.748 -1.558 RESID 23 (I): HA 3.657 3.657 3.784 -0.127 RESID 23 (I): C 179.040 179.040 177.496 1.544 RESID 23 (I): CA 62.260 62.260 62.353 -0.094 RESID 23 (I): CB 34.350 34.350 36.828 -2.478 RESID 23 (I): H 8.560 8.560 9.152 -0.592 RESID 24 (E): N 120.830 120.830 120.119 0.711 RESID 24 (E): HA 3.917 3.917 3.837 0.080 RESID 24 (E): C 178.640 178.640 178.650 -0.010 RESID 24 (E): CA 60.220 60.220 59.910 0.310 RESID 24 (E): CB 28.280 28.280 29.414 -1.134 RESID 24 (E): H 9.760 9.760 8.556 1.204 RESID 25 (N): N 120.570 120.570 116.945 3.625 RESID 25 (N): HA 4.525 4.525 4.556 -0.031 RESID 25 (N): C 178.380 178.380 177.471 0.909 RESID 25 (N): CA 56.060 56.060 55.838 0.222 RESID 25 (N): CB 38.450 38.450 38.869 -0.419 RESID 25 (N): H 7.920 7.920 7.545 0.375 RESID 26 (V): N 121.710 121.710 119.934 1.776 RESID 26 (V): HA 3.397 3.397 4.059 -0.662 RESID 26 (V): C 177.950 177.950 177.438 0.512 RESID 26 (V): CA 67.660 67.660 62.276 5.384 RESID 26 (V): CB 30.840 30.840 31.385 -0.545 RESID 26 (V): H 8.070 8.070 7.907 0.163 RESID 27 (K): N 118.860 118.860 121.076 -2.216 RESID 27 (K): HA 4.580 4.580 4.178 0.402 RESID 27 (K): C 180.550 180.550 178.415 2.135 RESID 27 (K): CA 59.250 59.250 59.899 -0.649 RESID 27 (K): CB 33.730 33.730 32.234 1.496 RESID 27 (K): H 8.560 8.560 8.351 0.209 RESID 28 (A): N 123.440 123.440 123.210 0.230 RESID 28 (A): HA 4.160 4.160 3.930 0.230 RESID 28 (A): C 180.300 180.300 179.132 1.168 RESID 28 (A): CA 55.370 55.370 55.300 0.070 RESID 28 (A): CB 17.710 17.710 18.220 -0.510 RESID 28 (A): H 8.060 8.060 7.620 0.440 RESID 29 (K): N 119.940 119.940 118.322 1.618 RESID 29 (K): HA 4.207 4.207 3.849 0.358 RESID 29 (K): C 180.320 180.320 178.975 1.345 RESID 29 (K): CA 59.650 59.650 59.475 0.175 RESID 29 (K): CB 33.290 33.290 32.222 1.067 RESID 29 (K): H 7.850 7.850 7.658 0.192 RESID 30 (I): N 121.080 121.080 117.908 3.172 RESID 30 (I): HA 3.507 3.507 3.793 -0.286 RESID 30 (I): C 178.310 178.310 177.827 0.483 RESID 30 (I): CA 66.150 66.150 64.177 1.973 RESID 30 (I): CB 36.800 36.800 38.010 -1.210 RESID 30 (I): H 8.280 8.280 7.352 0.928 RESID 31 (Q): N 123.490 123.490 122.260 1.230 RESID 31 (Q): HA 3.829 3.829 4.003 -0.174 RESID 31 (Q): C 178.890 178.890 178.272 0.618 RESID 31 (Q): CA 60.000 60.000 59.340 0.660 RESID 31 (Q): CB 27.720 27.720 28.423 -0.703 RESID 31 (Q): H 8.580 8.580 8.771 -0.191 RESID 32 (D): N 119.360 119.360 118.573 0.787 RESID 32 (D): HA 4.354 4.354 4.336 0.018 RESID 32 (D): C 177.250 177.250 177.477 -0.227 RESID 32 (D): CA 57.190 57.190 56.613 0.577 RESID 32 (D): CB 40.580 40.580 40.806 -0.226 RESID 32 (D): H 8.010 8.010 8.112 -0.102 RESID 33 (K): N 115.130 115.130 115.780 -0.650 RESID 33 (K): HA 4.337 4.337 4.429 -0.092 RESID 33 (K): C 177.870 177.870 178.432 -0.562 RESID 33 (K): CA 58.050 58.050 56.631 1.419 RESID 33 (K): CB 34.170 34.170 34.156 0.014 RESID 33 (K): H 7.430 7.430 7.675 -0.245 RESID 34 (E): N 113.870 113.870 118.882 -5.012 RESID 34 (E): HA 4.625 4.625 4.186 0.439 RESID 34 (E): C 177.840 177.840 177.791 0.049 RESID 34 (E): CA 55.170 55.170 57.700 -2.530 RESID 34 (E): CB 32.660 32.660 30.177 2.483 RESID 34 (E): H 8.740 8.740 7.920 0.820 RESID 35 (G): N 108.650 108.650 108.196 0.454 RESID 35 (G): C 173.960 173.960 174.203 -0.243 RESID 35 (G): CA 46.080 46.080 45.660 0.420 RESID 35 (G): H 8.530 8.530 7.945 0.585 RESID 36 (I): N 119.880 119.880 120.799 -0.919 RESID 36 (I): HA 4.445 4.445 4.355 0.090 RESID 36 (I): C 173.590 173.590 174.215 -0.625 RESID 36 (I): CA 57.750 57.750 57.602 0.148 RESID 36 (I): CB 40.580 40.580 38.758 1.822 RESID 36 (I): H 6.150 6.150 7.557 -1.407 RESID 37 (P): HA 4.634 4.634 4.413 0.221 RESID 37 (P): C 176.940 176.940 176.235 0.705 RESID 37 (P): CA 61.660 61.660 62.648 -0.988 RESID 37 (P): CB 31.850 31.850 31.339 0.511 RESID 38 (P): HA 4.117 4.117 4.200 -0.083 RESID 38 (P): C 178.320 178.320 178.415 -0.095 RESID 38 (P): CA 66.260 66.260 65.591 0.669 RESID 38 (P): CB 32.890 32.890 31.931 0.959 RESID 39 (D): N 113.380 113.380 115.533 -2.153 RESID 39 (D): HA 4.430 4.430 4.280 0.150 RESID 39 (D): C 177.090 177.090 178.001 -0.911 RESID 39 (D): CA 55.640 55.640 57.181 -1.541 RESID 39 (D): CB 39.540 39.540 40.399 -0.859 RESID 39 (D): H 8.550 8.550 8.773 -0.223 RESID 40 (Q): N 116.780 116.780 116.394 0.386 RESID 40 (Q): HA 4.464 4.464 4.250 0.214 RESID 40 (Q): C 175.380 175.380 176.640 -1.260 RESID 40 (Q): CA 55.640 55.640 56.600 -0.960 RESID 40 (Q): CB 30.140 30.140 29.268 0.872 RESID 40 (Q): H 7.820 7.820 7.632 0.188 RESID 41 (Q): N 117.720 117.720 119.802 -2.082 RESID 41 (Q): HA 4.244 4.244 4.319 -0.075 RESID 41 (Q): C 176.300 176.300 175.017 1.283 RESID 41 (Q): CA 56.470 56.470 56.325 0.145 RESID 41 (Q): CB 31.650 31.650 28.919 2.731 RESID 41 (Q): H 7.480 7.480 7.435 0.045 RESID 42 (R): N 122.680 122.680 123.596 -0.916 RESID 42 (R): HA 4.500 4.500 4.592 -0.092 RESID 42 (R): C 174.050 174.050 174.819 -0.769 RESID 42 (R): CA 55.050 55.050 54.573 0.477 RESID 42 (R): CB 31.750 31.750 32.028 -0.278 RESID 42 (R): H 8.530 8.530 8.168 0.362 RESID 43 (L): N 124.040 124.040 126.435 -2.395 RESID 43 (L): C 175.290 175.290 175.822 -0.532 RESID 43 (L): CA 52.980 52.980 53.852 -0.872 RESID 43 (L): CB 45.790 45.790 43.401 2.389 RESID 43 (L): H 8.820 8.820 8.775 0.045 RESID 44 (I): N 121.920 121.920 123.302 -1.382 RESID 44 (I): HA 4.992 4.992 5.224 -0.232 RESID 44 (I): C 176.060 176.060 174.614 1.446 RESID 44 (I): CA 58.980 58.980 59.700 -0.721 RESID 44 (I): CB 41.420 41.420 41.758 -0.338 RESID 44 (I): H 9.030 9.030 8.773 0.257 RESID 45 (F): N 125.390 125.390 127.710 -2.320 RESID 45 (F): HA 5.045 5.045 4.945 0.100 RESID 45 (F): C 174.470 174.470 174.330 0.140 RESID 45 (F): CA 57.020 57.020 56.638 0.382 RESID 45 (F): CB 43.760 43.760 42.684 1.076 RESID 45 (F): H 8.830 8.830 9.005 -0.175 RESID 46 (A): N 132.200 132.200 130.496 1.704 RESID 46 (A): HA 3.690 3.690 3.702 -0.012 RESID 46 (A): C 177.290 177.290 177.761 -0.471 RESID 46 (A): CA 52.540 52.540 52.670 -0.130 RESID 46 (A): CB 16.570 16.570 16.493 0.077 RESID 46 (A): H 8.810 8.810 8.853 -0.043 RESID 47 (G): N 102.340 102.340 104.625 -2.285 RESID 47 (G): C 173.810 173.810 174.242 -0.432 RESID 47 (G): CA 45.350 45.350 45.106 0.244 RESID 47 (G): H 8.130 8.130 8.544 -0.414 RESID 48 (K): N 121.570 121.570 121.421 0.149 RESID 48 (K): HA 4.622 4.622 4.535 0.087 RESID 48 (K): C 174.700 174.700 175.453 -0.753 RESID 48 (K): CA 54.550 54.550 54.748 -0.198 RESID 48 (K): CB 34.530 34.530 33.963 0.567 RESID 48 (K): H 7.980 7.980 7.816 0.164 RESID 49 (Q): N 122.410 122.410 125.298 -2.888 RESID 49 (Q): HA 4.560 4.560 4.425 0.135 RESID 49 (Q): C 175.670 175.670 175.299 0.371 RESID 49 (Q): CA 55.740 55.740 56.489 -0.749 RESID 49 (Q): CB 29.000 29.000 29.380 -0.380 RESID 49 (Q): H 8.600 8.600 8.659 -0.059 RESID 50 (L): N 125.520 125.520 127.233 -1.713 RESID 50 (L): HA 4.090 4.090 4.416 -0.326 RESID 50 (L): C 176.660 176.660 176.228 0.432 RESID 50 (L): CA 54.240 54.240 53.578 0.662 RESID 50 (L): CB 41.570 41.570 43.196 -1.626 RESID 50 (L): H 8.530 8.530 8.763 -0.233 RESID 51 (E): N 122.940 122.940 121.404 1.536 RESID 51 (E): HA 4.488 4.488 4.495 -0.007 RESID 51 (E): C 175.870 175.870 176.532 -0.662 RESID 51 (E): CA 55.960 55.960 55.569 0.391 RESID 51 (E): CB 31.570 31.570 30.963 0.607 RESID 51 (E): H 8.400 8.400 8.243 0.157 RESID 52 (D): N 120.030 120.030 122.185 -2.155 RESID 52 (D): HA 4.359 4.359 4.602 -0.243 RESID 52 (D): C 177.330 177.330 177.906 -0.576 RESID 52 (D): CA 56.960 56.960 56.448 0.512 RESID 52 (D): CB 40.850 40.850 40.738 0.112 RESID 52 (D): H 8.160 8.160 8.801 -0.641 RESID 53 (G): N 106.660 106.660 105.710 0.950 RESID 53 (G): C 174.870 174.870 174.733 0.137 RESID 53 (G): CA 45.170 45.170 45.076 0.094 RESID 53 (G): H 9.390 9.390 8.317 1.073 RESID 54 (R): N 119.050 119.050 119.942 -0.892 RESID 54 (R): HA 4.695 4.695 4.572 0.123 RESID 54 (R): C 175.350 175.350 175.555 -0.205 RESID 54 (R): CA 54.390 54.390 54.654 -0.264 RESID 54 (R): CB 32.650 32.650 32.506 0.144 RESID 54 (R): H 7.460 7.460 7.307 0.153 RESID 55 (T): N 108.400 108.400 112.727 -4.327 RESID 55 (T): HA 5.240 5.240 5.025 0.215 RESID 55 (T): C 176.560 176.560 176.041 0.519 RESID 55 (T): CA 59.690 59.690 60.285 -0.595 RESID 55 (T): CB 72.260 72.260 70.931 1.329 RESID 55 (T): H 8.730 8.730 8.872 -0.142 RESID 56 (L): N 117.920 117.920 120.092 -2.172 RESID 56 (L): HA 4.060 4.060 3.932 0.128 RESID 56 (L): C 180.810 180.810 178.939 1.871 RESID 56 (L): CA 58.710 58.710 58.310 0.400 RESID 56 (L): CB 40.370 40.370 41.311 -0.941 RESID 56 (L): H 8.140 8.140 8.217 -0.077 RESID 57 (S): N 113.330 113.330 113.091 0.239 RESID 57 (S): HA 4.370 4.370 4.270 0.100 RESID 57 (S): C 178.310 178.310 176.212 2.098 RESID 57 (S): CA 61.080 61.080 60.529 0.551 RESID 57 (S): CB 62.530 62.530 62.619 -0.089 RESID 57 (S): H 8.470 8.470 7.832 0.638 RESID 58 (D): N 124.190 124.190 123.012 1.178 RESID 58 (D): HA 4.296 4.296 4.220 0.076 RESID 58 (D): C 177.400 177.400 176.538 0.862 RESID 58 (D): CA 57.180 57.180 56.955 0.225 RESID 58 (D): CB 40.100 40.100 40.022 0.078 RESID 58 (D): H 7.930 7.930 7.751 0.179 RESID 59 (Y): N 115.510 115.510 113.284 2.226 RESID 59 (Y): HA 4.670 4.670 4.684 -0.014 RESID 59 (Y): C 174.700 174.700 175.238 -0.538 RESID 59 (Y): CA 58.250 58.250 55.987 2.263 RESID 59 (Y): CB 40.070 40.070 39.051 1.019 RESID 59 (Y): H 7.250 7.250 7.054 0.196 RESID 60 (N): N 115.900 115.900 118.961 -3.061 RESID 60 (N): HA 4.355 4.355 4.384 -0.029 RESID 60 (N): C 174.340 174.340 174.296 0.044 RESID 60 (N): CA 54.120 54.120 53.759 0.361 RESID 60 (N): CB 37.410 37.410 37.416 -0.006 RESID 60 (N): H 8.150 8.150 7.522 0.628 RESID 61 (I): N 118.600 118.600 120.190 -1.590 RESID 61 (I): HA 3.393 3.393 3.772 -0.379 RESID 61 (I): C 174.610 174.610 175.658 -1.048 RESID 61 (I): CA 62.420 62.420 60.422 1.998 RESID 61 (I): CB 36.740 36.740 35.998 0.743 RESID 61 (I): H 7.250 7.250 8.107 -0.857 RESID 62 (Q): N 124.740 124.740 127.329 -2.589 RESID 62 (Q): HA 4.506 4.506 4.534 -0.028 RESID 62 (Q): C 175.970 175.970 175.197 0.773 RESID 62 (Q): CA 53.660 53.660 53.966 -0.306 RESID 62 (Q): CB 31.650 31.650 30.587 1.063 RESID 62 (Q): H 7.610 7.610 8.202 -0.592 RESID 63 (K): N 120.300 120.300 119.955 0.345 RESID 63 (K): HA 4.001 4.001 4.104 -0.103 RESID 63 (K): C 175.810 175.810 176.829 -1.019 RESID 63 (K): CA 57.790 57.790 57.470 0.320 RESID 63 (K): CB 32.650 32.650 31.977 0.673 RESID 63 (K): H 8.490 8.490 8.344 0.146 RESID 64 (E): N 113.950 113.950 118.418 -4.468 RESID 64 (E): HA 3.465 3.465 3.248 0.217 RESID 64 (E): C 175.250 175.250 175.271 -0.021 RESID 64 (E): CA 57.890 57.890 57.733 0.157 RESID 64 (E): CB 25.900 25.900 28.327 -2.427 RESID 64 (E): H 9.280 9.280 8.532 0.748 RESID 65 (S): N 114.730 114.730 112.830 1.900 RESID 65 (S): HA 4.640 4.640 4.780 -0.140 RESID 65 (S): C 172.160 172.160 173.099 -0.939 RESID 65 (S): CA 60.890 60.890 57.339 3.551 RESID 65 (S): CB 64.910 64.910 65.027 -0.117 RESID 65 (S): H 7.670 7.670 7.390 0.280 RESID 66 (T): N 117.110 117.110 117.388 -0.278 RESID 66 (T): HA 5.270 5.270 5.235 0.035 RESID 66 (T): C 173.950 173.950 173.736 0.214 RESID 66 (T): CA 62.340 62.340 61.955 0.385 RESID 66 (T): CB 70.080 70.080 70.911 -0.831 RESID 66 (T): H 8.730 8.730 8.550 0.180 RESID 67 (L): N 127.110 127.110 126.486 0.624 RESID 67 (L): HA 5.060 5.060 5.384 -0.324 RESID 67 (L): C 175.770 175.770 175.663 0.107 RESID 67 (L): CA 53.900 53.900 53.640 0.260 RESID 67 (L): CB 44.260 44.260 44.435 -0.175 RESID 67 (L): H 9.410 9.410 9.099 0.311 RESID 68 (H): N 118.380 118.380 119.477 -1.097 RESID 68 (H): HA 5.240 5.240 5.342 -0.102 RESID 68 (H): C 173.150 173.150 173.532 -0.382 RESID 68 (H): CA 55.000 55.000 54.358 0.643 RESID 68 (H): CB 30.530 30.530 33.987 -3.457 RESID 68 (H): H 9.230 9.230 8.702 0.528 RESID 69 (L): N 124.460 124.460 123.810 0.650 RESID 69 (L): HA 5.190 5.190 5.355 -0.165 RESID 69 (L): C 175.270 175.270 174.145 1.125 RESID 69 (L): CA 53.890 53.890 53.599 0.291 RESID 69 (L): CB 44.380 44.380 45.917 -1.537 RESID 69 (L): H 8.340 8.340 7.486 0.854 RESID 70 (V): N 126.940 126.940 123.434 3.506 RESID 70 (V): HA 4.350 4.350 4.501 -0.151 RESID 70 (V): C 174.000 174.000 173.437 0.563 RESID 70 (V): CA 60.800 60.800 59.459 1.341 RESID 70 (V): CB 34.910 34.910 36.181 -1.271 RESID 70 (V): H 9.200 9.200 8.337 0.863 RESID 71 (L): N 123.130 123.130 124.021 -0.891 RESID 71 (L): HA 5.060 5.060 4.847 0.213 RESID 71 (L): C 177.830 177.830 177.402 0.428 RESID 71 (L): CA 53.940 53.940 53.895 0.045 RESID 71 (L): CB 42.850 42.850 42.939 -0.089 RESID 71 (L): H 8.120 8.120 8.402 -0.282 RESID 72 (R): N 123.490 123.490 123.423 0.067 RESID 72 (R): HA 4.301 4.301 4.159 0.142 RESID 72 (R): C 175.350 175.350 175.825 -0.475 RESID 72 (R): CA 55.610 55.610 56.179 -0.569 RESID 72 (R): CB 31.350 31.350 31.268 0.082 RESID 72 (R): H 8.580 8.580 7.969 0.611 N HA C CA CB H RESID 3 (I): -0.620 0.134 -1.002 -0.472 0.584 0.045 RESID 4 (F): -1.893 0.460 0.112 0.305 -0.370 -0.249 RESID 5 (V): 0.423 -0.140 -0.450 -0.824 -0.376 0.875 RESID 6 (K): -0.573 0.134 -0.079 0.125 2.574 -0.133 RESID 7 (T): 0.200 0.550 1.135 -0.799 0.296 0.315 RESID 8 (L): 3.035 0.071 0.593 0.997 -0.060 0.117 RESID 9 (T): -3.036 0.062 -0.527 -0.246 0.442 -0.111 RESID 10 (G): -2.160 ----- 0.291 -0.402 ----- -0.796 RESID 11 (K): -0.011 0.102 -0.122 0.678 0.657 -0.381 RESID 12 (T): 2.809 0.602 -0.341 -0.514 1.038 0.378 RESID 13 (I): -1.876 0.330 -0.718 -1.269 1.666 1.123 RESID 14 (T): -1.309 0.102 -0.132 -0.239 0.343 0.349 RESID 15 (L): -3.794 0.111 -0.983 -1.248 3.321 0.061 RESID 16 (E): 0.202 -0.123 -0.170 -0.661 -2.058 -0.435 RESID 17 (V): -2.785 -0.081 -0.028 -0.837 1.312 0.290 RESID 18 (E): 0.403 0.096 0.790 0.990 -2.090 0.373 RESID 19 (P): ----- -0.107 -2.933 0.766 0.047 ----- RESID 20 (S): -8.784 0.254 0.324 -2.877 0.547 -1.145 RESID 21 (D): 0.805 0.132 0.710 -0.102 -1.011 0.243 RESID 22 (T): -2.222 0.061 1.033 -0.873 0.067 -0.309 RESID 23 (I): -1.558 -0.127 1.544 -0.094 -2.478 -0.592 RESID 24 (E): 0.711 0.080 -0.010 0.310 -1.134 1.204 RESID 25 (N): 3.625 -0.031 0.909 0.222 -0.419 0.375 RESID 26 (V): 1.776 -0.662 0.512 5.384 -0.545 0.163 RESID 27 (K): -2.216 0.402 2.135 -0.649 1.496 0.209 RESID 28 (A): 0.230 0.230 1.168 0.070 -0.510 0.440 RESID 29 (K): 1.618 0.358 1.345 0.175 1.067 0.192 RESID 30 (I): 3.172 -0.286 0.483 1.973 -1.210 0.928 RESID 31 (Q): 1.230 -0.174 0.618 0.660 -0.703 -0.191 RESID 32 (D): 0.787 0.018 -0.227 0.577 -0.226 -0.102 RESID 33 (K): -0.650 -0.092 -0.562 1.419 0.014 -0.245 RESID 34 (E): -5.012 0.439 0.049 -2.530 2.483 0.820 RESID 35 (G): 0.454 ----- -0.243 0.420 ----- 0.585 RESID 36 (I): -0.919 0.090 -0.625 0.148 1.822 -1.407 RESID 37 (P): ----- 0.221 0.705 -0.988 0.511 ----- RESID 38 (P): ----- -0.083 -0.095 0.669 0.959 ----- RESID 39 (D): -2.153 0.150 -0.911 -1.541 -0.859 -0.223 RESID 40 (Q): 0.386 0.214 -1.260 -0.960 0.872 0.188 RESID 41 (Q): -2.082 -0.075 1.283 0.145 2.731 0.045 RESID 42 (R): -0.916 -0.092 -0.769 0.477 -0.278 0.362 RESID 43 (L): -2.395 ----- -0.532 -0.872 2.389 0.045 RESID 44 (I): -1.382 -0.232 1.446 -0.721 -0.338 0.257 RESID 45 (F): -2.320 0.100 0.140 0.382 1.076 -0.175 RESID 46 (A): 1.704 -0.012 -0.471 -0.130 0.077 -0.043 RESID 47 (G): -2.285 ----- -0.432 0.244 ----- -0.414 RESID 48 (K): 0.149 0.087 -0.753 -0.198 0.567 0.164 RESID 49 (Q): -2.888 0.135 0.371 -0.749 -0.380 -0.059 RESID 50 (L): -1.713 -0.326 0.432 0.662 -1.626 -0.233 RESID 51 (E): 1.536 -0.007 -0.662 0.391 0.607 0.157 RESID 52 (D): -2.155 -0.243 -0.576 0.512 0.112 -0.641 RESID 53 (G): 0.950 ----- 0.137 0.094 ----- 1.073 RESID 54 (R): -0.892 0.123 -0.205 -0.264 0.144 0.153 RESID 55 (T): -4.327 0.215 0.519 -0.595 1.329 -0.142 RESID 56 (L): -2.172 0.128 1.871 0.400 -0.941 -0.077 RESID 57 (S): 0.239 0.100 2.098 0.551 -0.089 0.638 RESID 58 (D): 1.178 0.076 0.862 0.225 0.078 0.179 RESID 59 (Y): 2.226 -0.014 -0.538 2.263 1.019 0.196 RESID 60 (N): -3.061 -0.029 0.044 0.361 -0.006 0.628 RESID 61 (I): -1.590 -0.379 -1.048 1.998 0.743 -0.857 RESID 62 (Q): -2.589 -0.028 0.773 -0.306 1.063 -0.592 RESID 63 (K): 0.345 -0.103 -1.019 0.320 0.673 0.146 RESID 64 (E): -4.468 0.217 -0.021 0.157 -2.427 0.748 RESID 65 (S): 1.900 -0.140 -0.939 3.551 -0.117 0.280 RESID 66 (T): -0.278 0.035 0.214 0.385 -0.831 0.180 RESID 67 (L): 0.624 -0.324 0.107 0.260 -0.175 0.311 RESID 68 (H): -1.097 -0.102 -0.382 0.643 -3.457 0.528 RESID 69 (L): 0.650 -0.165 1.125 0.291 -1.537 0.854 RESID 70 (V): 3.506 -0.151 0.563 1.341 -1.271 0.863 RESID 71 (L): -0.891 0.213 0.428 0.045 -0.089 -0.282 RESID 72 (R): 0.067 0.142 -0.475 -0.569 0.082 0.611 DATA CS_STAT_INFO N RMS: 2.296 ppm Count: 68 Average Difference: 0.606 +/- 2.231 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 74 Average Difference: -0.072 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 71 Average Difference: -0.098 +/- 0.866 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 71 Average Difference: -0.125 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 67 Average Difference: -0.120 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 68 Average Difference: -0.121 +/- 0.513 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.348 2.872 RESID 2 (Q): HA 5.249 5.249 5.249 0.000 RESID 2 (Q): C 175.920 175.920 174.250 1.670 RESID 2 (Q): CA 55.080 55.080 54.354 0.726 RESID 2 (Q): CB 30.760 30.760 31.851 -1.091 RESID 2 (Q): H 8.900 8.900 8.294 0.606 RESID 3 (I): N 115.340 115.340 118.914 -3.574 RESID 3 (I): HA 4.213 4.213 4.718 -0.505 RESID 3 (I): C 172.450 172.450 173.405 -0.955 RESID 3 (I): CA 59.570 59.570 58.923 0.647 RESID 3 (I): CB 42.210 42.210 41.044 1.167 RESID 3 (I): H 8.320 8.320 7.773 0.547 RESID 4 (F): N 118.110 118.110 119.001 -0.891 RESID 4 (F): HA 5.630 5.630 5.139 0.491 RESID 4 (F): C 175.320 175.320 174.907 0.413 RESID 4 (F): CA 55.210 55.210 55.764 -0.554 RESID 4 (F): CB 41.480 41.480 41.358 0.122 RESID 4 (F): H 8.610 8.610 7.822 0.788 RESID 5 (V): N 121.000 121.000 124.754 -3.754 RESID 5 (V): HA 4.725 4.725 4.617 0.108 RESID 5 (V): C 174.870 174.870 174.721 0.149 RESID 5 (V): CA 60.620 60.620 61.832 -1.212 RESID 5 (V): CB 34.230 34.230 33.065 1.165 RESID 5 (V): H 9.300 9.300 8.740 0.560 RESID 6 (K): N 127.520 127.520 129.256 -1.736 RESID 6 (K): HA 5.367 5.367 5.413 -0.046 RESID 6 (K): C 177.140 177.140 176.131 1.009 RESID 6 (K): CA 54.520 54.520 54.220 0.300 RESID 6 (K): CB 35.050 35.050 35.138 -0.088 RESID 6 (K): H 8.820 8.820 9.159 -0.339 RESID 7 (T): N 115.400 115.400 118.385 -2.985 RESID 7 (T): HA 4.970 4.970 4.620 0.350 RESID 7 (T): C 176.910 176.910 176.554 0.356 RESID 7 (T): CA 60.470 60.470 60.719 -0.249 RESID 7 (T): CB 70.630 70.630 70.517 0.113 RESID 7 (T): H 8.730 8.730 8.237 0.493 RESID 8 (L): N 121.330 121.330 123.466 -2.136 RESID 8 (L): HA 4.310 4.310 3.951 0.359 RESID 8 (L): C 178.800 178.800 177.998 0.802 RESID 8 (L): CA 57.580 57.580 58.002 -0.422 RESID 8 (L): CB 41.970 41.970 41.383 0.587 RESID 8 (L): H 9.100 9.100 8.159 0.941 RESID 9 (T): N 105.590 105.590 105.822 -0.232 RESID 9 (T): HA 4.428 4.428 4.314 0.114 RESID 9 (T): C 175.520 175.520 175.621 -0.101 RESID 9 (T): CA 61.400 61.400 61.930 -0.530 RESID 9 (T): CB 69.140 69.140 68.583 0.557 RESID 9 (T): H 7.630 7.630 7.647 -0.017 RESID 10 (G): N 108.890 108.890 111.306 -2.416 RESID 10 (G): C 174.070 174.070 173.883 0.187 RESID 10 (G): CA 45.460 45.460 44.932 0.528 RESID 10 (G): H 7.810 7.810 8.134 -0.324 RESID 11 (K): N 121.600 121.600 123.065 -1.465 RESID 11 (K): HA 4.361 4.361 4.447 -0.086 RESID 11 (K): C 175.940 175.940 175.185 0.755 RESID 11 (K): CA 56.280 56.280 55.969 0.311 RESID 11 (K): CB 33.200 33.200 33.550 -0.350 RESID 11 (K): H 7.280 7.280 7.658 -0.378 RESID 12 (T): N 120.440 120.440 120.906 -0.466 RESID 12 (T): HA 5.046 5.046 4.938 0.108 RESID 12 (T): C 174.320 174.320 174.546 -0.226 RESID 12 (T): CA 62.390 62.390 61.891 0.499 RESID 12 (T): CB 69.910 69.910 69.560 0.350 RESID 12 (T): H 8.650 8.650 8.406 0.244 RESID 13 (I): N 127.110 127.110 129.391 -2.281 RESID 13 (I): HA 4.544 4.544 4.454 0.090 RESID 13 (I): C 175.220 175.220 175.360 -0.140 RESID 13 (I): CA 59.980 59.980 60.569 -0.590 RESID 13 (I): CB 40.950 40.950 38.676 2.274 RESID 13 (I): H 9.450 9.450 9.050 0.400 RESID 14 (T): N 121.520 121.520 124.095 -2.575 RESID 14 (T): HA 4.964 4.964 4.467 0.497 RESID 14 (T): C 173.790 173.790 173.951 -0.161 RESID 14 (T): CA 61.940 61.940 62.804 -0.864 RESID 14 (T): CB 69.650 69.650 69.679 -0.029 RESID 14 (T): H 8.710 8.710 8.601 0.109 RESID 15 (L): N 124.800 124.800 127.955 -3.155 RESID 15 (L): HA 4.780 4.780 4.765 0.015 RESID 15 (L): C 174.670 174.670 174.857 -0.187 RESID 15 (L): CA 52.830 52.830 53.563 -0.733 RESID 15 (L): CB 47.070 47.070 45.430 1.640 RESID 15 (L): H 8.710 8.710 8.003 0.707 RESID 16 (E): N 122.160 122.160 124.743 -2.583 RESID 16 (E): HA 4.917 4.917 5.063 -0.146 RESID 16 (E): C 175.860 175.860 175.801 0.059 RESID 16 (E): CA 54.820 54.820 55.401 -0.581 RESID 16 (E): CB 29.450 29.450 30.764 -1.314 RESID 16 (E): H 8.140 8.140 8.605 -0.465 RESID 17 (V): N 117.210 117.210 121.656 -4.446 RESID 17 (V): HA 4.714 4.714 5.141 -0.427 RESID 17 (V): C 174.160 174.160 174.711 -0.551 RESID 17 (V): CA 58.430 58.430 58.744 -0.314 RESID 17 (V): CB 36.400 36.400 35.797 0.603 RESID 17 (V): H 8.900 8.900 8.908 -0.008 RESID 18 (E): N 118.990 118.990 120.051 -1.061 RESID 18 (E): HA 5.079 5.079 4.922 0.157 RESID 18 (E): C 176.160 176.160 175.119 1.041 RESID 18 (E): CA 52.720 52.720 53.101 -0.381 RESID 18 (E): CB 30.310 30.310 32.998 -2.688 RESID 18 (E): H 8.640 8.640 8.428 0.213 RESID 19 (P): HA 4.141 4.141 4.310 -0.169 RESID 19 (P): C 175.310 175.310 177.969 -2.659 RESID 19 (P): CA 65.470 65.470 64.921 0.549 RESID 19 (P): CB 31.950 31.950 31.896 0.054 RESID 20 (S): N 103.400 103.400 112.456 -9.056 RESID 20 (S): HA 4.370 4.370 4.231 0.139 RESID 20 (S): C 174.660 174.660 174.508 0.152 RESID 20 (S): CA 57.400 57.400 60.507 -3.107 RESID 20 (S): CB 63.370 63.370 63.000 0.370 RESID 20 (S): H 7.040 7.040 8.298 -1.258 RESID 21 (D): N 123.480 123.480 122.544 0.936 RESID 21 (D): HA 4.695 4.695 4.629 0.066 RESID 21 (D): C 176.360 176.360 176.050 0.310 RESID 21 (D): CA 55.700 55.700 56.121 -0.421 RESID 21 (D): CB 40.800 40.800 41.628 -0.828 RESID 21 (D): H 8.030 8.030 7.697 0.333 RESID 22 (T): N 108.800 108.800 114.027 -5.227 RESID 22 (T): HA 4.920 4.920 4.649 0.271 RESID 22 (T): C 176.750 176.750 176.308 0.442 RESID 22 (T): CA 59.690 59.690 61.626 -1.936 RESID 22 (T): CB 71.200 71.200 70.110 1.090 RESID 22 (T): H 7.900 7.900 8.619 -0.719 RESID 23 (I): N 121.190 121.190 121.688 -0.498 RESID 23 (I): HA 3.657 3.657 3.765 -0.108 RESID 23 (I): C 179.040 179.040 177.712 1.328 RESID 23 (I): CA 62.260 62.260 63.742 -1.482 RESID 23 (I): CB 34.350 34.350 36.883 -2.533 RESID 23 (I): H 8.560 8.560 9.046 -0.486 RESID 24 (E): N 120.830 120.830 119.357 1.473 RESID 24 (E): HA 3.917 3.917 4.139 -0.222 RESID 24 (E): C 178.640 178.640 177.903 0.737 RESID 24 (E): CA 60.220 60.220 58.357 1.863 RESID 24 (E): CB 28.280 28.280 29.596 -1.316 RESID 24 (E): H 9.760 9.760 8.025 1.735 RESID 25 (N): N 120.570 120.570 118.231 2.339 RESID 25 (N): HA 4.525 4.525 4.559 -0.034 RESID 25 (N): C 178.380 178.380 177.223 1.157 RESID 25 (N): CA 56.060 56.060 55.691 0.369 RESID 25 (N): CB 38.450 38.450 38.631 -0.181 RESID 25 (N): H 7.920 7.920 7.707 0.213 RESID 26 (V): N 121.710 121.710 120.019 1.691 RESID 26 (V): HA 3.397 3.397 3.529 -0.132 RESID 26 (V): C 177.950 177.950 177.309 0.641 RESID 26 (V): CA 67.660 67.660 66.917 0.743 RESID 26 (V): CB 30.840 30.840 31.173 -0.333 RESID 26 (V): H 8.070 8.070 8.123 -0.053 RESID 27 (K): N 118.860 118.860 118.926 -0.066 RESID 27 (K): HA 4.580 4.580 4.079 0.501 RESID 27 (K): C 180.550 180.550 178.724 1.826 RESID 27 (K): CA 59.250 59.250 59.112 0.138 RESID 27 (K): CB 33.730 33.730 32.230 1.500 RESID 27 (K): H 8.560 8.560 7.399 1.161 RESID 28 (A): N 123.440 123.440 121.477 1.963 RESID 28 (A): HA 4.160 4.160 4.092 0.068 RESID 28 (A): C 180.300 180.300 179.008 1.292 RESID 28 (A): CA 55.370 55.370 54.768 0.602 RESID 28 (A): CB 17.710 17.710 18.295 -0.585 RESID 28 (A): H 8.060 8.060 7.852 0.208 RESID 29 (K): N 119.940 119.940 120.054 -0.114 RESID 29 (K): HA 4.207 4.207 4.014 0.193 RESID 29 (K): C 180.320 180.320 178.751 1.569 RESID 29 (K): CA 59.650 59.650 59.258 0.392 RESID 29 (K): CB 33.290 33.290 32.312 0.978 RESID 29 (K): H 7.850 7.850 7.581 0.269 RESID 30 (I): N 121.080 121.080 120.198 0.882 RESID 30 (I): HA 3.507 3.507 3.495 0.012 RESID 30 (I): C 178.310 178.310 177.600 0.710 RESID 30 (I): CA 66.150 66.150 65.639 0.511 RESID 30 (I): CB 36.800 36.800 37.412 -0.612 RESID 30 (I): H 8.280 8.280 8.157 0.123 RESID 31 (Q): N 123.490 123.490 119.444 4.046 RESID 31 (Q): HA 3.829 3.829 3.879 -0.050 RESID 31 (Q): C 178.890 178.890 178.095 0.795 RESID 31 (Q): CA 60.000 60.000 59.377 0.623 RESID 31 (Q): CB 27.720 27.720 28.229 -0.509 RESID 31 (Q): H 8.580 8.580 7.829 0.751 RESID 32 (D): N 119.360 119.360 119.829 -0.469 RESID 32 (D): HA 4.354 4.354 4.380 -0.026 RESID 32 (D): C 177.250 177.250 178.119 -0.869 RESID 32 (D): CA 57.190 57.190 56.942 0.248 RESID 32 (D): CB 40.580 40.580 40.623 -0.043 RESID 32 (D): H 8.010 8.010 7.770 0.240 RESID 33 (K): N 115.130 115.130 118.837 -3.707 RESID 33 (K): HA 4.337 4.337 4.238 0.099 RESID 33 (K): C 177.870 177.870 178.460 -0.590 RESID 33 (K): CA 58.050 58.050 58.133 -0.083 RESID 33 (K): CB 34.170 34.170 33.141 1.029 RESID 33 (K): H 7.430 7.430 7.791 -0.361 RESID 34 (E): N 113.870 113.870 114.568 -0.698 RESID 34 (E): HA 4.625 4.625 4.480 0.145 RESID 34 (E): C 177.840 177.840 177.371 0.469 RESID 34 (E): CA 55.170 55.170 55.746 -0.576 RESID 34 (E): CB 32.660 32.660 31.623 1.037 RESID 34 (E): H 8.740 8.740 8.021 0.719 RESID 35 (G): N 108.650 108.650 109.608 -0.958 RESID 35 (G): C 173.960 173.960 174.178 -0.218 RESID 35 (G): CA 46.080 46.080 46.285 -0.205 RESID 35 (G): H 8.530 8.530 8.577 -0.047 RESID 36 (I): N 119.880 119.880 122.310 -2.430 RESID 36 (I): HA 4.445 4.445 4.346 0.099 RESID 36 (I): C 173.590 173.590 174.324 -0.734 RESID 36 (I): CA 57.750 57.750 57.875 -0.125 RESID 36 (I): CB 40.580 40.580 39.145 1.435 RESID 36 (I): H 6.150 6.150 7.651 -1.501 RESID 37 (P): HA 4.634 4.634 4.881 -0.247 RESID 37 (P): C 176.940 176.940 175.932 1.008 RESID 37 (P): CA 61.660 61.660 60.840 0.820 RESID 37 (P): CB 31.850 31.850 31.591 0.259 RESID 38 (P): HA 4.117 4.117 4.137 -0.020 RESID 38 (P): C 178.320 178.320 178.715 -0.395 RESID 38 (P): CA 66.260 66.260 65.686 0.574 RESID 38 (P): CB 32.890 32.890 31.895 0.995 RESID 39 (D): N 113.380 113.380 117.449 -4.069 RESID 39 (D): HA 4.430 4.430 4.232 0.198 RESID 39 (D): C 177.090 177.090 178.338 -1.248 RESID 39 (D): CA 55.640 55.640 57.174 -1.534 RESID 39 (D): CB 39.540 39.540 40.498 -0.958 RESID 39 (D): H 8.550 8.550 8.711 -0.161 RESID 40 (Q): N 116.780 116.780 117.147 -0.367 RESID 40 (Q): HA 4.464 4.464 4.119 0.345 RESID 40 (Q): C 175.380 175.380 176.875 -1.495 RESID 40 (Q): CA 55.640 55.640 57.091 -1.451 RESID 40 (Q): CB 30.140 30.140 28.984 1.156 RESID 40 (Q): H 7.820 7.820 8.113 -0.293 RESID 41 (Q): N 117.720 117.720 118.811 -1.091 RESID 41 (Q): HA 4.244 4.244 4.266 -0.022 RESID 41 (Q): C 176.300 176.300 175.760 0.540 RESID 41 (Q): CA 56.470 56.470 56.215 0.255 RESID 41 (Q): CB 31.650 31.650 28.560 3.090 RESID 41 (Q): H 7.480 7.480 7.475 0.005 RESID 42 (R): N 122.680 122.680 125.497 -2.817 RESID 42 (R): HA 4.500 4.500 4.504 -0.004 RESID 42 (R): C 174.050 174.050 174.698 -0.648 RESID 42 (R): CA 55.050 55.050 55.108 -0.058 RESID 42 (R): CB 31.750 31.750 31.610 0.140 RESID 42 (R): H 8.530 8.530 8.015 0.515 RESID 43 (L): N 124.040 124.040 126.456 -2.416 RESID 43 (L): C 175.290 175.290 175.743 -0.453 RESID 43 (L): CA 52.980 52.980 53.677 -0.697 RESID 43 (L): CB 45.790 45.790 43.934 1.856 RESID 43 (L): H 8.820 8.820 8.691 0.129 RESID 44 (I): N 121.920 121.920 123.812 -1.892 RESID 44 (I): HA 4.992 4.992 5.156 -0.164 RESID 44 (I): C 176.060 176.060 174.867 1.193 RESID 44 (I): CA 58.980 58.980 58.452 0.528 RESID 44 (I): CB 41.420 41.420 39.167 2.253 RESID 44 (I): H 9.030 9.030 8.490 0.540 RESID 45 (F): N 125.390 125.390 127.908 -2.518 RESID 45 (F): HA 5.045 5.045 4.886 0.159 RESID 45 (F): C 174.470 174.470 174.526 -0.056 RESID 45 (F): CA 57.020 57.020 56.365 0.654 RESID 45 (F): CB 43.760 43.760 43.200 0.560 RESID 45 (F): H 8.830 8.830 8.348 0.482 RESID 46 (A): N 132.200 132.200 126.197 6.003 RESID 46 (A): HA 3.690 3.690 3.504 0.186 RESID 46 (A): C 177.290 177.290 177.836 -0.546 RESID 46 (A): CA 52.540 52.540 52.516 0.025 RESID 46 (A): CB 16.570 16.570 16.693 -0.123 RESID 46 (A): H 8.810 8.810 7.679 1.131 RESID 47 (G): N 102.340 102.340 104.149 -1.809 RESID 47 (G): C 173.810 173.810 174.242 -0.432 RESID 47 (G): CA 45.350 45.350 44.971 0.379 RESID 47 (G): H 8.130 8.130 8.265 -0.135 RESID 48 (K): N 121.570 121.570 119.931 1.639 RESID 48 (K): HA 4.622 4.622 4.732 -0.110 RESID 48 (K): C 174.700 174.700 174.640 0.060 RESID 48 (K): CA 54.550 54.550 55.205 -0.655 RESID 48 (K): CB 34.530 34.530 35.490 -0.960 RESID 48 (K): H 7.980 7.980 7.880 0.100 RESID 49 (Q): N 122.410 122.410 123.107 -0.697 RESID 49 (Q): HA 4.560 4.560 4.852 -0.292 RESID 49 (Q): C 175.670 175.670 175.397 0.273 RESID 49 (Q): CA 55.740 55.740 55.331 0.409 RESID 49 (Q): CB 29.000 29.000 30.061 -1.061 RESID 49 (Q): H 8.600 8.600 8.512 0.088 RESID 50 (L): N 125.520 125.520 128.057 -2.537 RESID 50 (L): HA 4.090 4.090 4.491 -0.401 RESID 50 (L): C 176.660 176.660 176.470 0.190 RESID 50 (L): CA 54.240 54.240 54.102 0.138 RESID 50 (L): CB 41.570 41.570 42.752 -1.182 RESID 50 (L): H 8.530 8.530 8.123 0.407 RESID 51 (E): N 122.940 122.940 124.406 -1.466 RESID 51 (E): HA 4.488 4.488 4.274 0.214 RESID 51 (E): C 175.870 175.870 177.406 -1.536 RESID 51 (E): CA 55.960 55.960 57.145 -1.185 RESID 51 (E): CB 31.570 31.570 30.061 1.509 RESID 51 (E): H 8.400 8.400 8.596 -0.196 RESID 52 (D): N 120.030 120.030 125.997 -5.967 RESID 52 (D): HA 4.359 4.359 4.378 -0.019 RESID 52 (D): C 177.330 177.330 178.374 -1.044 RESID 52 (D): CA 56.960 56.960 58.134 -1.174 RESID 52 (D): CB 40.850 40.850 40.783 0.067 RESID 52 (D): H 8.160 8.160 8.875 -0.715 RESID 53 (G): N 106.660 106.660 104.844 1.816 RESID 53 (G): C 174.870 174.870 174.451 0.419 RESID 53 (G): CA 45.170 45.170 45.056 0.114 RESID 53 (G): H 9.390 9.390 8.302 1.088 RESID 54 (R): N 119.050 119.050 121.388 -2.338 RESID 54 (R): HA 4.695 4.695 4.456 0.239 RESID 54 (R): C 175.350 175.350 175.393 -0.043 RESID 54 (R): CA 54.390 54.390 55.984 -1.595 RESID 54 (R): CB 32.650 32.650 31.623 1.027 RESID 54 (R): H 7.460 7.460 7.456 0.004 RESID 55 (T): N 108.400 108.400 114.238 -5.838 RESID 55 (T): HA 5.240 5.240 4.946 0.294 RESID 55 (T): C 176.560 176.560 175.206 1.354 RESID 55 (T): CA 59.690 59.690 60.260 -0.570 RESID 55 (T): CB 72.260 72.260 71.611 0.649 RESID 55 (T): H 8.730 8.730 8.129 0.601 RESID 56 (L): N 117.920 117.920 122.879 -4.959 RESID 56 (L): HA 4.060 4.060 4.180 -0.120 RESID 56 (L): C 180.810 180.810 178.842 1.968 RESID 56 (L): CA 58.710 58.710 58.414 0.296 RESID 56 (L): CB 40.370 40.370 41.449 -1.079 RESID 56 (L): H 8.140 8.140 8.538 -0.398 RESID 57 (S): N 113.330 113.330 113.979 -0.649 RESID 57 (S): HA 4.370 4.370 4.067 0.303 RESID 57 (S): C 178.310 178.310 176.726 1.584 RESID 57 (S): CA 61.080 61.080 61.184 -0.104 RESID 57 (S): CB 62.530 62.530 62.548 -0.018 RESID 57 (S): H 8.470 8.470 7.738 0.732 RESID 58 (D): N 124.190 124.190 122.412 1.778 RESID 58 (D): HA 4.296 4.296 4.340 -0.044 RESID 58 (D): C 177.400 177.400 177.148 0.252 RESID 58 (D): CA 57.180 57.180 56.585 0.595 RESID 58 (D): CB 40.100 40.100 40.787 -0.687 RESID 58 (D): H 7.930 7.930 8.179 -0.249 RESID 59 (Y): N 115.510 115.510 115.855 -0.345 RESID 59 (Y): HA 4.670 4.670 4.604 0.066 RESID 59 (Y): C 174.700 174.700 175.252 -0.552 RESID 59 (Y): CA 58.250 58.250 57.655 0.595 RESID 59 (Y): CB 40.070 40.070 38.073 1.997 RESID 59 (Y): H 7.250 7.250 7.367 -0.117 RESID 60 (N): N 115.900 115.900 115.651 0.249 RESID 60 (N): HA 4.355 4.355 4.385 -0.030 RESID 60 (N): C 174.340 174.340 174.597 -0.257 RESID 60 (N): CA 54.120 54.120 54.404 -0.284 RESID 60 (N): CB 37.410 37.410 37.978 -0.568 RESID 60 (N): H 8.150 8.150 7.989 0.161 RESID 61 (I): N 118.600 118.600 120.541 -1.941 RESID 61 (I): HA 3.393 3.393 3.747 -0.354 RESID 61 (I): C 174.610 174.610 175.250 -0.640 RESID 61 (I): CA 62.420 62.420 62.965 -0.545 RESID 61 (I): CB 36.740 36.740 36.696 0.044 RESID 61 (I): H 7.250 7.250 8.191 -0.941 RESID 62 (Q): N 124.740 124.740 126.297 -1.557 RESID 62 (Q): HA 4.506 4.506 4.620 -0.114 RESID 62 (Q): C 175.970 175.970 175.703 0.267 RESID 62 (Q): CA 53.660 53.660 54.148 -0.488 RESID 62 (Q): CB 31.650 31.650 32.185 -0.535 RESID 62 (Q): H 7.610 7.610 8.058 -0.448 RESID 63 (K): N 120.300 120.300 119.689 0.611 RESID 63 (K): HA 4.001 4.001 3.980 0.021 RESID 63 (K): C 175.810 175.810 176.514 -0.704 RESID 63 (K): CA 57.790 57.790 58.020 -0.230 RESID 63 (K): CB 32.650 32.650 32.238 0.412 RESID 63 (K): H 8.490 8.490 8.438 0.052 RESID 64 (E): N 113.950 113.950 118.824 -4.874 RESID 64 (E): HA 3.465 3.465 3.979 -0.514 RESID 64 (E): C 175.250 175.250 175.614 -0.364 RESID 64 (E): CA 57.890 57.890 57.781 0.109 RESID 64 (E): CB 25.900 25.900 27.971 -2.071 RESID 64 (E): H 9.280 9.280 8.652 0.628 RESID 65 (S): N 114.730 114.730 114.460 0.270 RESID 65 (S): HA 4.640 4.640 4.393 0.247 RESID 65 (S): C 172.160 172.160 173.745 -1.585 RESID 65 (S): CA 60.890 60.890 59.957 0.933 RESID 65 (S): CB 64.910 64.910 64.025 0.885 RESID 65 (S): H 7.670 7.670 7.518 0.152 RESID 66 (T): N 117.110 117.110 118.215 -1.105 RESID 66 (T): HA 5.270 5.270 5.051 0.219 RESID 66 (T): C 173.950 173.950 174.174 -0.224 RESID 66 (T): CA 62.340 62.340 61.753 0.587 RESID 66 (T): CB 70.080 70.080 70.099 -0.019 RESID 66 (T): H 8.730 8.730 8.193 0.537 RESID 67 (L): N 127.110 127.110 127.182 -0.072 RESID 67 (L): HA 5.060 5.060 4.724 0.336 RESID 67 (L): C 175.770 175.770 176.003 -0.233 RESID 67 (L): CA 53.900 53.900 53.707 0.193 RESID 67 (L): CB 44.260 44.260 43.941 0.319 RESID 67 (L): H 9.410 9.410 8.964 0.446 RESID 68 (H): N 118.380 118.380 120.304 -1.924 RESID 68 (H): HA 5.240 5.240 5.154 0.086 RESID 68 (H): C 173.150 173.150 174.247 -1.097 RESID 68 (H): CA 55.000 55.000 55.208 -0.208 RESID 68 (H): CB 30.530 30.530 32.623 -2.093 RESID 68 (H): H 9.230 9.230 8.028 1.202 RESID 69 (L): N 124.460 124.460 120.894 3.566 RESID 69 (L): HA 5.190 5.190 4.775 0.415 RESID 69 (L): C 175.270 175.270 174.019 1.251 RESID 69 (L): CA 53.890 53.890 54.814 -0.924 RESID 69 (L): CB 44.380 44.380 45.921 -1.541 RESID 69 (L): H 8.340 8.340 7.665 0.675 RESID 70 (V): N 126.940 126.940 126.232 0.708 RESID 70 (V): HA 4.350 4.350 4.323 0.027 RESID 70 (V): C 174.000 174.000 174.537 -0.537 RESID 70 (V): CA 60.800 60.800 61.007 -0.207 RESID 70 (V): CB 34.910 34.910 32.884 2.026 RESID 70 (V): H 9.200 9.200 7.957 1.243 RESID 71 (L): N 123.130 123.130 129.082 -5.952 RESID 71 (L): HA 5.060 5.060 4.337 0.723 RESID 71 (L): C 177.830 177.830 176.687 1.143 RESID 71 (L): CA 53.940 53.940 54.186 -0.246 RESID 71 (L): CB 42.850 42.850 42.609 0.241 RESID 71 (L): H 8.120 8.120 8.511 -0.391 RESID 72 (R): N 123.490 123.490 126.542 -3.052 RESID 72 (R): HA 4.301 4.301 4.218 0.083 RESID 72 (R): C 175.350 175.350 174.981 0.369 RESID 72 (R): CA 55.610 55.610 57.106 -1.496 RESID 72 (R): CB 31.350 31.350 30.782 0.568 RESID 72 (R): H 8.580 8.580 8.052 0.528 N HA C CA CB H RESID 3 (I): -3.574 -0.505 -0.955 0.647 1.167 0.547 RESID 4 (F): -0.891 0.491 0.413 -0.554 0.122 0.788 RESID 5 (V): -3.754 0.108 0.149 -1.212 1.165 0.560 RESID 6 (K): -1.736 -0.046 1.009 0.300 -0.088 -0.339 RESID 7 (T): -2.985 0.350 0.356 -0.249 0.113 0.493 RESID 8 (L): -2.136 0.359 0.802 -0.422 0.587 0.941 RESID 9 (T): -0.232 0.114 -0.101 -0.530 0.557 -0.017 RESID 10 (G): -2.416 ----- 0.187 0.528 ----- -0.324 RESID 11 (K): -1.465 -0.086 0.755 0.311 -0.350 -0.378 RESID 12 (T): -0.466 0.108 -0.226 0.499 0.350 0.244 RESID 13 (I): -2.281 0.090 -0.140 -0.590 2.274 0.400 RESID 14 (T): -2.575 0.497 -0.161 -0.864 -0.029 0.109 RESID 15 (L): -3.155 0.015 -0.187 -0.733 1.640 0.707 RESID 16 (E): -2.583 -0.146 0.059 -0.581 -1.314 -0.465 RESID 17 (V): -4.446 -0.427 -0.551 -0.314 0.603 -0.008 RESID 18 (E): -1.061 0.157 1.041 -0.381 -2.688 0.213 RESID 19 (P): ----- -0.169 -2.659 0.549 0.054 ----- RESID 20 (S): -9.056 0.139 0.152 -3.107 0.370 -1.258 RESID 21 (D): 0.936 0.066 0.310 -0.421 -0.828 0.333 RESID 22 (T): -5.227 0.271 0.442 -1.936 1.090 -0.719 RESID 23 (I): -0.498 -0.108 1.328 -1.482 -2.533 -0.486 RESID 24 (E): 1.473 -0.222 0.737 1.863 -1.316 1.735 RESID 25 (N): 2.339 -0.034 1.157 0.369 -0.181 0.213 RESID 26 (V): 1.691 -0.132 0.641 0.743 -0.333 -0.053 RESID 27 (K): -0.066 0.501 1.826 0.138 1.500 1.161 RESID 28 (A): 1.963 0.068 1.292 0.602 -0.585 0.208 RESID 29 (K): -0.114 0.193 1.569 0.392 0.978 0.269 RESID 30 (I): 0.882 0.012 0.710 0.511 -0.612 0.123 RESID 31 (Q): 4.046 -0.050 0.795 0.623 -0.509 0.751 RESID 32 (D): -0.469 -0.026 -0.869 0.248 -0.043 0.240 RESID 33 (K): -3.707 0.099 -0.590 -0.083 1.029 -0.361 RESID 34 (E): -0.698 0.145 0.469 -0.576 1.037 0.719 RESID 35 (G): -0.958 ----- -0.218 -0.205 ----- -0.047 RESID 36 (I): -2.430 0.099 -0.734 -0.125 1.435 -1.501 RESID 37 (P): ----- -0.247 1.008 0.820 0.259 ----- RESID 38 (P): ----- -0.020 -0.395 0.574 0.995 ----- RESID 39 (D): -4.069 0.198 -1.248 -1.534 -0.958 -0.161 RESID 40 (Q): -0.367 0.345 -1.495 -1.451 1.156 -0.293 RESID 41 (Q): -1.091 -0.022 0.540 0.255 3.090 0.005 RESID 42 (R): -2.817 -0.004 -0.648 -0.058 0.140 0.515 RESID 43 (L): -2.416 ----- -0.453 -0.697 1.856 0.129 RESID 44 (I): -1.892 -0.164 1.193 0.528 2.253 0.540 RESID 45 (F): -2.518 0.159 -0.056 0.654 0.560 0.482 RESID 46 (A): 6.003 0.186 -0.546 0.025 -0.123 1.131 RESID 47 (G): -1.809 ----- -0.432 0.379 ----- -0.135 RESID 48 (K): 1.639 -0.110 0.060 -0.655 -0.960 0.100 RESID 49 (Q): -0.697 -0.292 0.273 0.409 -1.061 0.088 RESID 50 (L): -2.537 -0.401 0.190 0.138 -1.182 0.407 RESID 51 (E): -1.466 0.214 -1.536 -1.185 1.509 -0.196 RESID 52 (D): -5.967 -0.019 -1.044 -1.174 0.067 -0.715 RESID 53 (G): 1.816 ----- 0.419 0.114 ----- 1.088 RESID 54 (R): -2.338 0.239 -0.043 -1.595 1.027 0.004 RESID 55 (T): -5.838 0.294 1.354 -0.570 0.649 0.601 RESID 56 (L): -4.959 -0.120 1.968 0.296 -1.079 -0.398 RESID 57 (S): -0.649 0.303 1.584 -0.104 -0.018 0.732 RESID 58 (D): 1.778 -0.044 0.252 0.595 -0.687 -0.249 RESID 59 (Y): -0.345 0.066 -0.552 0.595 1.997 -0.117 RESID 60 (N): 0.249 -0.030 -0.257 -0.284 -0.568 0.161 RESID 61 (I): -1.941 -0.354 -0.640 -0.545 0.044 -0.941 RESID 62 (Q): -1.557 -0.114 0.267 -0.488 -0.535 -0.448 RESID 63 (K): 0.611 0.021 -0.704 -0.230 0.412 0.052 RESID 64 (E): -4.874 -0.514 -0.364 0.109 -2.071 0.628 RESID 65 (S): 0.270 0.247 -1.585 0.933 0.885 0.152 RESID 66 (T): -1.105 0.219 -0.224 0.587 -0.019 0.537 RESID 67 (L): -0.072 0.336 -0.233 0.193 0.319 0.446 RESID 68 (H): -1.924 0.086 -1.097 -0.208 -2.093 1.202 RESID 69 (L): 3.566 0.415 1.251 -0.924 -1.541 0.675 RESID 70 (V): 0.708 0.027 -0.537 -0.207 2.026 1.243 RESID 71 (L): -5.952 0.723 1.143 -0.246 0.241 -0.391 RESID 72 (R): -3.052 0.083 0.369 -1.496 0.568 0.528 DATA CS_STAT_INFO N RMS: 2.885 ppm Count: 68 Average Difference: 1.300 +/- 2.595 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 74 Average Difference: -0.088 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.905 ppm Count: 71 Average Difference: -0.116 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 0.815 ppm Count: 71 Average Difference: 0.166 +/- 0.804 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 67 Average Difference: -0.160 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 68 Average Difference: -0.188 +/- 0.590 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.041 3.179 RESID 2 (Q): HA 5.249 5.249 5.052 0.197 RESID 2 (Q): C 175.920 175.920 175.041 0.879 RESID 2 (Q): CA 55.080 55.080 55.113 -0.033 RESID 2 (Q): CB 30.760 30.760 29.869 0.891 RESID 2 (Q): H 8.900 8.900 8.493 0.407 RESID 3 (I): N 115.340 115.340 115.394 -0.054 RESID 3 (I): HA 4.213 4.213 4.257 -0.044 RESID 3 (I): C 172.450 172.450 173.776 -1.326 RESID 3 (I): CA 59.570 59.570 59.449 0.121 RESID 3 (I): CB 42.210 42.210 41.250 0.960 RESID 3 (I): H 8.320 8.320 8.084 0.236 RESID 4 (F): N 118.110 118.110 121.462 -3.352 RESID 4 (F): HA 5.630 5.630 5.198 0.432 RESID 4 (F): C 175.320 175.320 175.677 -0.357 RESID 4 (F): CA 55.210 55.210 55.908 -0.698 RESID 4 (F): CB 41.480 41.480 40.976 0.504 RESID 4 (F): H 8.610 8.610 8.134 0.476 RESID 5 (V): N 121.000 121.000 120.670 0.330 RESID 5 (V): HA 4.725 4.725 4.909 -0.184 RESID 5 (V): C 174.870 174.870 175.135 -0.265 RESID 5 (V): CA 60.620 60.620 60.722 -0.102 RESID 5 (V): CB 34.230 34.230 33.667 0.563 RESID 5 (V): H 9.300 9.300 8.974 0.326 RESID 6 (K): N 127.520 127.520 129.110 -1.590 RESID 6 (K): HA 5.367 5.367 5.193 0.174 RESID 6 (K): C 177.140 177.140 176.723 0.417 RESID 6 (K): CA 54.520 54.520 55.037 -0.517 RESID 6 (K): CB 35.050 35.050 34.282 0.768 RESID 6 (K): H 8.820 8.820 8.713 0.107 RESID 7 (T): N 115.400 115.400 118.335 -2.935 RESID 7 (T): HA 4.970 4.970 4.242 0.728 RESID 7 (T): C 176.910 176.910 176.263 0.647 RESID 7 (T): CA 60.470 60.470 61.437 -0.967 RESID 7 (T): CB 70.630 70.630 69.676 0.954 RESID 7 (T): H 8.730 8.730 8.190 0.540 RESID 8 (L): N 121.330 121.330 121.736 -0.406 RESID 8 (L): HA 4.310 4.310 4.313 -0.003 RESID 8 (L): C 178.800 178.800 178.199 0.601 RESID 8 (L): CA 57.580 57.580 57.490 0.090 RESID 8 (L): CB 41.970 41.970 42.084 -0.114 RESID 8 (L): H 9.100 9.100 8.564 0.536 RESID 9 (T): N 105.590 105.590 106.096 -0.506 RESID 9 (T): HA 4.428 4.428 4.319 0.109 RESID 9 (T): C 175.520 175.520 175.449 0.071 RESID 9 (T): CA 61.400 61.400 61.973 -0.573 RESID 9 (T): CB 69.140 69.140 69.334 -0.194 RESID 9 (T): H 7.630 7.630 7.755 -0.125 RESID 10 (G): N 108.890 108.890 110.878 -1.988 RESID 10 (G): C 174.070 174.070 173.958 0.112 RESID 10 (G): CA 45.460 45.460 44.552 0.908 RESID 10 (G): H 7.810 7.810 7.581 0.229 RESID 11 (K): N 121.600 121.600 121.477 0.123 RESID 11 (K): HA 4.361 4.361 4.293 0.068 RESID 11 (K): C 175.940 175.940 175.700 0.240 RESID 11 (K): CA 56.280 56.280 56.820 -0.540 RESID 11 (K): CB 33.200 33.200 33.516 -0.316 RESID 11 (K): H 7.280 7.280 7.894 -0.614 RESID 12 (T): N 120.440 120.440 119.220 1.220 RESID 12 (T): HA 5.046 5.046 4.737 0.309 RESID 12 (T): C 174.320 174.320 174.311 0.009 RESID 12 (T): CA 62.390 62.390 62.004 0.386 RESID 12 (T): CB 69.910 69.910 69.799 0.111 RESID 12 (T): H 8.650 8.650 8.445 0.205 RESID 13 (I): N 127.110 127.110 127.306 -0.196 RESID 13 (I): HA 4.544 4.544 4.443 0.101 RESID 13 (I): C 175.220 175.220 175.093 0.127 RESID 13 (I): CA 59.980 59.980 60.298 -0.318 RESID 13 (I): CB 40.950 40.950 40.069 0.881 RESID 13 (I): H 9.450 9.450 9.018 0.432 RESID 14 (T): N 121.520 121.520 123.475 -1.955 RESID 14 (T): HA 4.964 4.964 4.847 0.117 RESID 14 (T): C 173.790 173.790 174.054 -0.264 RESID 14 (T): CA 61.940 61.940 62.035 -0.095 RESID 14 (T): CB 69.650 69.650 69.508 0.142 RESID 14 (T): H 8.710 8.710 8.534 0.176 RESID 15 (L): N 124.800 124.800 127.930 -3.130 RESID 15 (L): HA 4.780 4.780 4.750 0.030 RESID 15 (L): C 174.670 174.670 175.514 -0.844 RESID 15 (L): CA 52.830 52.830 54.088 -1.258 RESID 15 (L): CB 47.070 47.070 44.801 2.269 RESID 15 (L): H 8.710 8.710 8.255 0.455 RESID 16 (E): N 122.160 122.160 122.670 -0.510 RESID 16 (E): HA 4.917 4.917 5.142 -0.225 RESID 16 (E): C 175.860 175.860 176.310 -0.450 RESID 16 (E): CA 54.820 54.820 55.108 -0.289 RESID 16 (E): CB 29.450 29.450 30.604 -1.154 RESID 16 (E): H 8.140 8.140 8.426 -0.286 RESID 17 (V): N 117.210 117.210 119.473 -2.263 RESID 17 (V): HA 4.714 4.714 4.540 0.174 RESID 17 (V): C 174.160 174.160 174.319 -0.159 RESID 17 (V): CA 58.430 58.430 59.416 -0.986 RESID 17 (V): CB 36.400 36.400 35.561 0.839 RESID 17 (V): H 8.900 8.900 8.728 0.172 RESID 18 (E): N 118.990 118.990 119.387 -0.397 RESID 18 (E): HA 5.079 5.079 4.803 0.276 RESID 18 (E): C 176.160 176.160 174.914 1.246 RESID 18 (E): CA 52.720 52.720 53.475 -0.755 RESID 18 (E): CB 30.310 30.310 31.042 -0.732 RESID 18 (E): H 8.640 8.640 8.600 0.040 RESID 19 (P): HA 4.141 4.141 4.239 -0.098 RESID 19 (P): C 175.310 175.310 177.518 -2.208 RESID 19 (P): CA 65.470 65.470 65.555 -0.085 RESID 19 (P): CB 31.950 31.950 32.124 -0.174 RESID 20 (S): N 103.400 103.400 108.783 -5.383 RESID 20 (S): HA 4.370 4.370 4.376 -0.006 RESID 20 (S): C 174.660 174.660 174.621 0.039 RESID 20 (S): CA 57.400 57.400 58.787 -1.387 RESID 20 (S): CB 63.370 63.370 62.856 0.514 RESID 20 (S): H 7.040 7.040 7.890 -0.850 RESID 21 (D): N 123.480 123.480 125.138 -1.658 RESID 21 (D): HA 4.695 4.695 4.643 0.052 RESID 21 (D): C 176.360 176.360 175.698 0.662 RESID 21 (D): CA 55.700 55.700 55.361 0.339 RESID 21 (D): CB 40.800 40.800 41.456 -0.656 RESID 21 (D): H 8.030 8.030 7.842 0.188 RESID 22 (T): N 108.800 108.800 112.718 -3.918 RESID 22 (T): HA 4.920 4.920 4.796 0.124 RESID 22 (T): C 176.750 176.750 176.252 0.498 RESID 22 (T): CA 59.690 59.690 61.006 -1.316 RESID 22 (T): CB 71.200 71.200 71.007 0.193 RESID 22 (T): H 7.900 7.900 8.139 -0.239 RESID 23 (I): N 121.190 121.190 122.954 -1.764 RESID 23 (I): HA 3.657 3.657 3.754 -0.097 RESID 23 (I): C 179.040 179.040 177.845 1.195 RESID 23 (I): CA 62.260 62.260 62.246 0.014 RESID 23 (I): CB 34.350 34.350 36.215 -1.865 RESID 23 (I): H 8.560 8.560 9.007 -0.447 RESID 24 (E): N 120.830 120.830 120.782 0.048 RESID 24 (E): HA 3.917 3.917 4.013 -0.096 RESID 24 (E): C 178.640 178.640 179.157 -0.517 RESID 24 (E): CA 60.220 60.220 59.951 0.269 RESID 24 (E): CB 28.280 28.280 29.499 -1.219 RESID 24 (E): H 9.760 9.760 8.562 1.198 RESID 25 (N): N 120.570 120.570 117.442 3.128 RESID 25 (N): HA 4.525 4.525 4.574 -0.049 RESID 25 (N): C 178.380 178.380 177.862 0.518 RESID 25 (N): CA 56.060 56.060 55.821 0.239 RESID 25 (N): CB 38.450 38.450 38.809 -0.358 RESID 25 (N): H 7.920 7.920 7.528 0.392 RESID 26 (V): N 121.710 121.710 121.419 0.291 RESID 26 (V): HA 3.397 3.397 3.802 -0.405 RESID 26 (V): C 177.950 177.950 177.033 0.917 RESID 26 (V): CA 67.660 67.660 64.552 3.108 RESID 26 (V): CB 30.840 30.840 31.902 -1.062 RESID 26 (V): H 8.070 8.070 8.402 -0.332 RESID 27 (K): N 118.860 118.860 120.756 -1.896 RESID 27 (K): HA 4.580 4.580 4.125 0.455 RESID 27 (K): C 180.550 180.550 178.848 1.702 RESID 27 (K): CA 59.250 59.250 60.032 -0.782 RESID 27 (K): CB 33.730 33.730 32.098 1.632 RESID 27 (K): H 8.560 8.560 8.464 0.096 RESID 28 (A): N 123.440 123.440 121.070 2.370 RESID 28 (A): HA 4.160 4.160 4.084 0.076 RESID 28 (A): C 180.300 180.300 179.158 1.142 RESID 28 (A): CA 55.370 55.370 54.567 0.803 RESID 28 (A): CB 17.710 17.710 18.344 -0.634 RESID 28 (A): H 8.060 8.060 8.109 -0.049 RESID 29 (K): N 119.940 119.940 120.324 -0.384 RESID 29 (K): HA 4.207 4.207 3.987 0.220 RESID 29 (K): C 180.320 180.320 178.885 1.435 RESID 29 (K): CA 59.650 59.650 59.425 0.226 RESID 29 (K): CB 33.290 33.290 32.285 1.005 RESID 29 (K): H 7.850 7.850 7.861 -0.011 RESID 30 (I): N 121.080 121.080 120.066 1.014 RESID 30 (I): HA 3.507 3.507 3.559 -0.052 RESID 30 (I): C 178.310 178.310 177.407 0.903 RESID 30 (I): CA 66.150 66.150 65.392 0.758 RESID 30 (I): CB 36.800 36.800 37.517 -0.717 RESID 30 (I): H 8.280 8.280 8.281 -0.001 RESID 31 (Q): N 123.490 123.490 119.005 4.485 RESID 31 (Q): HA 3.829 3.829 4.062 -0.233 RESID 31 (Q): C 178.890 178.890 177.964 0.926 RESID 31 (Q): CA 60.000 60.000 58.651 1.349 RESID 31 (Q): CB 27.720 27.720 28.398 -0.679 RESID 31 (Q): H 8.580 8.580 7.793 0.787 RESID 32 (D): N 119.360 119.360 120.146 -0.786 RESID 32 (D): HA 4.354 4.354 4.407 -0.053 RESID 32 (D): C 177.250 177.250 177.865 -0.615 RESID 32 (D): CA 57.190 57.190 56.799 0.391 RESID 32 (D): CB 40.580 40.580 40.923 -0.343 RESID 32 (D): H 8.010 8.010 7.621 0.389 RESID 33 (K): N 115.130 115.130 118.706 -3.576 RESID 33 (K): HA 4.337 4.337 4.250 0.087 RESID 33 (K): C 177.870 177.870 178.052 -0.182 RESID 33 (K): CA 58.050 58.050 57.894 0.156 RESID 33 (K): CB 34.170 34.170 33.064 1.106 RESID 33 (K): H 7.430 7.430 7.485 -0.055 RESID 34 (E): N 113.870 113.870 115.054 -1.184 RESID 34 (E): HA 4.625 4.625 4.482 0.143 RESID 34 (E): C 177.840 177.840 176.653 1.187 RESID 34 (E): CA 55.170 55.170 56.190 -1.020 RESID 34 (E): CB 32.660 32.660 32.305 0.355 RESID 34 (E): H 8.740 8.740 8.062 0.678 RESID 35 (G): N 108.650 108.650 109.100 -0.450 RESID 35 (G): C 173.960 173.960 174.537 -0.577 RESID 35 (G): CA 46.080 46.080 45.957 0.123 RESID 35 (G): H 8.530 8.530 7.809 0.721 RESID 36 (I): N 119.880 119.880 117.319 2.561 RESID 36 (I): HA 4.445 4.445 4.400 0.045 RESID 36 (I): C 173.590 173.590 174.157 -0.567 RESID 36 (I): CA 57.750 57.750 58.259 -0.509 RESID 36 (I): CB 40.580 40.580 38.056 2.524 RESID 36 (I): H 6.150 6.150 7.544 -1.394 RESID 37 (P): HA 4.634 4.634 4.770 -0.136 RESID 37 (P): C 176.940 176.940 176.249 0.691 RESID 37 (P): CA 61.660 61.660 61.112 0.548 RESID 37 (P): CB 31.850 31.850 31.203 0.648 RESID 38 (P): HA 4.117 4.117 4.235 -0.118 RESID 38 (P): C 178.320 178.320 177.771 0.549 RESID 38 (P): CA 66.260 66.260 65.269 0.991 RESID 38 (P): CB 32.890 32.890 31.670 1.220 RESID 39 (D): N 113.380 113.380 116.066 -2.686 RESID 39 (D): HA 4.430 4.430 4.389 0.041 RESID 39 (D): C 177.090 177.090 177.016 0.074 RESID 39 (D): CA 55.640 55.640 56.333 -0.693 RESID 39 (D): CB 39.540 39.540 40.510 -0.970 RESID 39 (D): H 8.550 8.550 8.599 -0.049 RESID 40 (Q): N 116.780 116.780 116.799 -0.019 RESID 40 (Q): HA 4.464 4.464 4.317 0.147 RESID 40 (Q): C 175.380 175.380 176.667 -1.287 RESID 40 (Q): CA 55.640 55.640 56.756 -1.116 RESID 40 (Q): CB 30.140 30.140 29.885 0.255 RESID 40 (Q): H 7.820 7.820 7.529 0.291 RESID 41 (Q): N 117.720 117.720 119.470 -1.750 RESID 41 (Q): HA 4.244 4.244 4.182 0.062 RESID 41 (Q): C 176.300 176.300 175.900 0.400 RESID 41 (Q): CA 56.470 56.470 56.601 -0.131 RESID 41 (Q): CB 31.650 31.650 28.812 2.838 RESID 41 (Q): H 7.480 7.480 7.365 0.115 RESID 42 (R): N 122.680 122.680 126.516 -3.836 RESID 42 (R): HA 4.500 4.500 4.537 -0.037 RESID 42 (R): C 174.050 174.050 174.494 -0.444 RESID 42 (R): CA 55.050 55.050 53.984 1.066 RESID 42 (R): CB 31.750 31.750 30.364 1.386 RESID 42 (R): H 8.530 8.530 8.513 0.017 RESID 43 (L): N 124.040 124.040 128.658 -4.618 RESID 43 (L): C 175.290 175.290 174.968 0.322 RESID 43 (L): CA 52.980 52.980 53.754 -0.774 RESID 43 (L): CB 45.790 45.790 44.335 1.455 RESID 43 (L): H 8.820 8.820 8.703 0.117 RESID 44 (I): N 121.920 121.920 122.198 -0.278 RESID 44 (I): HA 4.992 4.992 5.284 -0.292 RESID 44 (I): C 176.060 176.060 173.662 2.398 RESID 44 (I): CA 58.980 58.980 58.506 0.474 RESID 44 (I): CB 41.420 41.420 40.875 0.545 RESID 44 (I): H 9.030 9.030 8.079 0.951 RESID 45 (F): N 125.390 125.390 127.564 -2.174 RESID 45 (F): HA 5.045 5.045 4.978 0.067 RESID 45 (F): C 174.470 174.470 174.614 -0.144 RESID 45 (F): CA 57.020 57.020 57.243 -0.223 RESID 45 (F): CB 43.760 43.760 42.610 1.150 RESID 45 (F): H 8.830 8.830 8.270 0.560 RESID 46 (A): N 132.200 132.200 130.381 1.819 RESID 46 (A): HA 3.690 3.690 3.695 -0.005 RESID 46 (A): C 177.290 177.290 177.202 0.088 RESID 46 (A): CA 52.540 52.540 52.775 -0.235 RESID 46 (A): CB 16.570 16.570 16.528 0.042 RESID 46 (A): H 8.810 8.810 8.692 0.118 RESID 47 (G): N 102.340 102.340 102.763 -0.423 RESID 47 (G): C 173.810 173.810 174.360 -0.550 RESID 47 (G): CA 45.350 45.350 45.330 0.020 RESID 47 (G): H 8.130 8.130 8.457 -0.327 RESID 48 (K): N 121.570 121.570 120.341 1.229 RESID 48 (K): HA 4.622 4.622 4.570 0.052 RESID 48 (K): C 174.700 174.700 175.530 -0.830 RESID 48 (K): CA 54.550 54.550 54.828 -0.278 RESID 48 (K): CB 34.530 34.530 34.551 -0.021 RESID 48 (K): H 7.980 7.980 7.588 0.392 RESID 49 (Q): N 122.410 122.410 122.524 -0.114 RESID 49 (Q): HA 4.560 4.560 4.207 0.353 RESID 49 (Q): C 175.670 175.670 175.900 -0.230 RESID 49 (Q): CA 55.740 55.740 56.298 -0.558 RESID 49 (Q): CB 29.000 29.000 28.549 0.451 RESID 49 (Q): H 8.600 8.600 8.606 -0.006 RESID 50 (L): N 125.520 125.520 128.214 -2.694 RESID 50 (L): HA 4.090 4.090 3.838 0.252 RESID 50 (L): C 176.660 176.660 176.139 0.521 RESID 50 (L): CA 54.240 54.240 54.390 -0.150 RESID 50 (L): CB 41.570 41.570 40.829 0.741 RESID 50 (L): H 8.530 8.530 7.835 0.695 RESID 51 (E): N 122.940 122.940 125.606 -2.666 RESID 51 (E): HA 4.488 4.488 4.339 0.149 RESID 51 (E): C 175.870 175.870 177.076 -1.206 RESID 51 (E): CA 55.960 55.960 56.325 -0.365 RESID 51 (E): CB 31.570 31.570 30.785 0.785 RESID 51 (E): H 8.400 8.400 7.965 0.435 RESID 52 (D): N 120.030 120.030 124.893 -4.863 RESID 52 (D): HA 4.359 4.359 4.434 -0.075 RESID 52 (D): C 177.330 177.330 178.324 -0.994 RESID 52 (D): CA 56.960 56.960 58.276 -1.315 RESID 52 (D): CB 40.850 40.850 40.970 -0.120 RESID 52 (D): H 8.160 8.160 8.856 -0.696 RESID 53 (G): N 106.660 106.660 106.050 0.610 RESID 53 (G): C 174.870 174.870 174.825 0.045 RESID 53 (G): CA 45.170 45.170 45.178 -0.008 RESID 53 (G): H 9.390 9.390 8.247 1.143 RESID 54 (R): N 119.050 119.050 120.486 -1.436 RESID 54 (R): HA 4.695 4.695 4.407 0.287 RESID 54 (R): C 175.350 175.350 175.777 -0.427 RESID 54 (R): CA 54.390 54.390 55.624 -1.234 RESID 54 (R): CB 32.650 32.650 31.421 1.230 RESID 54 (R): H 7.460 7.460 7.685 -0.225 RESID 55 (T): N 108.400 108.400 112.702 -4.302 RESID 55 (T): HA 5.240 5.240 4.774 0.466 RESID 55 (T): C 176.560 176.560 176.664 -0.104 RESID 55 (T): CA 59.690 59.690 60.934 -1.244 RESID 55 (T): CB 72.260 72.260 70.305 1.955 RESID 55 (T): H 8.730 8.730 8.357 0.373 RESID 56 (L): N 117.920 117.920 120.383 -2.463 RESID 56 (L): HA 4.060 4.060 3.976 0.084 RESID 56 (L): C 180.810 180.810 178.882 1.928 RESID 56 (L): CA 58.710 58.710 58.359 0.351 RESID 56 (L): CB 40.370 40.370 41.032 -0.662 RESID 56 (L): H 8.140 8.140 8.310 -0.170 RESID 57 (S): N 113.330 113.330 113.681 -0.351 RESID 57 (S): HA 4.370 4.370 4.267 0.103 RESID 57 (S): C 178.310 178.310 176.878 1.432 RESID 57 (S): CA 61.080 61.080 61.147 -0.067 RESID 57 (S): CB 62.530 62.530 62.536 -0.006 RESID 57 (S): H 8.470 8.470 7.988 0.482 RESID 58 (D): N 124.190 124.190 124.253 -0.063 RESID 58 (D): HA 4.296 4.296 4.330 -0.034 RESID 58 (D): C 177.400 177.400 177.413 -0.013 RESID 58 (D): CA 57.180 57.180 57.022 0.158 RESID 58 (D): CB 40.100 40.100 40.347 -0.247 RESID 58 (D): H 7.930 7.930 7.916 0.014 RESID 59 (Y): N 115.510 115.510 114.674 0.836 RESID 59 (Y): HA 4.670 4.670 4.667 0.003 RESID 59 (Y): C 174.700 174.700 175.236 -0.536 RESID 59 (Y): CA 58.250 58.250 58.187 0.063 RESID 59 (Y): CB 40.070 40.070 39.078 0.992 RESID 59 (Y): H 7.250 7.250 7.525 -0.275 RESID 60 (N): N 115.900 115.900 118.069 -2.169 RESID 60 (N): HA 4.355 4.355 4.449 -0.094 RESID 60 (N): C 174.340 174.340 174.893 -0.553 RESID 60 (N): CA 54.120 54.120 53.921 0.199 RESID 60 (N): CB 37.410 37.410 37.404 0.006 RESID 60 (N): H 8.150 8.150 7.766 0.384 RESID 61 (I): N 118.600 118.600 121.123 -2.523 RESID 61 (I): HA 3.393 3.393 3.734 -0.341 RESID 61 (I): C 174.610 174.610 175.002 -0.392 RESID 61 (I): CA 62.420 62.420 61.431 0.989 RESID 61 (I): CB 36.740 36.740 35.968 0.772 RESID 61 (I): H 7.250 7.250 7.693 -0.443 RESID 62 (Q): N 124.740 124.740 125.942 -1.202 RESID 62 (Q): HA 4.506 4.506 4.538 -0.032 RESID 62 (Q): C 175.970 175.970 175.901 0.069 RESID 62 (Q): CA 53.660 53.660 54.167 -0.507 RESID 62 (Q): CB 31.650 31.650 30.239 1.411 RESID 62 (Q): H 7.610 7.610 7.795 -0.185 RESID 63 (K): N 120.300 120.300 119.945 0.355 RESID 63 (K): HA 4.001 4.001 3.970 0.031 RESID 63 (K): C 175.810 175.810 176.824 -1.014 RESID 63 (K): CA 57.790 57.790 57.400 0.390 RESID 63 (K): CB 32.650 32.650 31.989 0.661 RESID 63 (K): H 8.490 8.490 8.424 0.066 RESID 64 (E): N 113.950 113.950 120.066 -6.116 RESID 64 (E): HA 3.465 3.465 3.693 -0.228 RESID 64 (E): C 175.250 175.250 175.874 -0.624 RESID 64 (E): CA 57.890 57.890 57.461 0.429 RESID 64 (E): CB 25.900 25.900 28.292 -2.392 RESID 64 (E): H 9.280 9.280 8.455 0.825 RESID 65 (S): N 114.730 114.730 115.737 -1.007 RESID 65 (S): HA 4.640 4.640 4.393 0.247 RESID 65 (S): C 172.160 172.160 174.635 -2.475 RESID 65 (S): CA 60.890 60.890 59.843 1.047 RESID 65 (S): CB 64.910 64.910 63.315 1.595 RESID 65 (S): H 7.670 7.670 7.608 0.062 RESID 66 (T): N 117.110 117.110 122.590 -5.480 RESID 66 (T): HA 5.270 5.270 4.485 0.785 RESID 66 (T): C 173.950 173.950 174.554 -0.604 RESID 66 (T): CA 62.340 62.340 63.262 -0.922 RESID 66 (T): CB 70.080 70.080 68.650 1.430 RESID 66 (T): H 8.730 8.730 8.610 0.120 RESID 67 (L): N 127.110 127.110 127.824 -0.714 RESID 67 (L): HA 5.060 5.060 4.623 0.437 RESID 67 (L): C 175.770 175.770 175.734 0.036 RESID 67 (L): CA 53.900 53.900 54.263 -0.363 RESID 67 (L): CB 44.260 44.260 43.625 0.635 RESID 67 (L): H 9.410 9.410 8.677 0.733 RESID 68 (H): N 118.380 118.380 120.581 -2.201 RESID 68 (H): HA 5.240 5.240 5.612 -0.372 RESID 68 (H): C 173.150 173.150 173.733 -0.583 RESID 68 (H): CA 55.000 55.000 53.972 1.028 RESID 68 (H): CB 30.530 30.530 33.826 -3.296 RESID 68 (H): H 9.230 9.230 8.527 0.703 RESID 69 (L): N 124.460 124.460 120.412 4.048 RESID 69 (L): HA 5.190 5.190 4.992 0.198 RESID 69 (L): C 175.270 175.270 173.958 1.312 RESID 69 (L): CA 53.890 53.890 54.811 -0.921 RESID 69 (L): CB 44.380 44.380 45.789 -1.409 RESID 69 (L): H 8.340 8.340 7.038 1.302 RESID 70 (V): N 126.940 126.940 123.098 3.842 RESID 70 (V): HA 4.350 4.350 4.431 -0.081 RESID 70 (V): C 174.000 174.000 174.831 -0.831 RESID 70 (V): CA 60.800 60.800 60.463 0.337 RESID 70 (V): CB 34.910 34.910 34.901 0.009 RESID 70 (V): H 9.200 9.200 8.361 0.839 RESID 71 (L): N 123.130 123.130 123.599 -0.469 RESID 71 (L): HA 5.060 5.060 5.131 -0.071 RESID 71 (L): C 177.830 177.830 177.301 0.529 RESID 71 (L): CA 53.940 53.940 52.926 1.014 RESID 71 (L): CB 42.850 42.850 43.004 -0.154 RESID 71 (L): H 8.120 8.120 8.310 -0.190 RESID 72 (R): N 123.490 123.490 124.057 -0.567 RESID 72 (R): HA 4.301 4.301 4.301 0.000 RESID 72 (R): C 175.350 175.350 175.268 0.082 RESID 72 (R): CA 55.610 55.610 56.755 -1.145 RESID 72 (R): CB 31.350 31.350 29.954 1.396 RESID 72 (R): H 8.580 8.580 8.115 0.465 N HA C CA CB H RESID 3 (I): -0.054 -0.044 -1.326 0.121 0.960 0.236 RESID 4 (F): -3.352 0.432 -0.357 -0.698 0.504 0.476 RESID 5 (V): 0.330 -0.184 -0.265 -0.102 0.563 0.326 RESID 6 (K): -1.590 0.174 0.417 -0.517 0.768 0.107 RESID 7 (T): -2.935 0.728 0.647 -0.967 0.954 0.540 RESID 8 (L): -0.406 -0.003 0.601 0.090 -0.114 0.536 RESID 9 (T): -0.506 0.109 0.071 -0.573 -0.194 -0.125 RESID 10 (G): -1.988 ----- 0.112 0.908 ----- 0.229 RESID 11 (K): 0.123 0.068 0.240 -0.540 -0.316 -0.614 RESID 12 (T): 1.220 0.309 0.009 0.386 0.111 0.205 RESID 13 (I): -0.196 0.101 0.127 -0.318 0.881 0.432 RESID 14 (T): -1.955 0.117 -0.264 -0.095 0.142 0.176 RESID 15 (L): -3.130 0.030 -0.844 -1.258 2.269 0.455 RESID 16 (E): -0.510 -0.225 -0.450 -0.289 -1.154 -0.286 RESID 17 (V): -2.263 0.174 -0.159 -0.986 0.839 0.172 RESID 18 (E): -0.397 0.276 1.246 -0.755 -0.732 0.040 RESID 19 (P): ----- -0.098 -2.208 -0.085 -0.174 ----- RESID 20 (S): -5.383 -0.006 0.039 -1.387 0.514 -0.850 RESID 21 (D): -1.658 0.052 0.662 0.339 -0.656 0.188 RESID 22 (T): -3.918 0.124 0.498 -1.316 0.193 -0.239 RESID 23 (I): -1.764 -0.097 1.195 0.014 -1.865 -0.447 RESID 24 (E): 0.048 -0.096 -0.517 0.269 -1.219 1.198 RESID 25 (N): 3.128 -0.049 0.518 0.239 -0.358 0.392 RESID 26 (V): 0.291 -0.405 0.917 3.108 -1.062 -0.332 RESID 27 (K): -1.896 0.455 1.702 -0.782 1.632 0.096 RESID 28 (A): 2.370 0.076 1.142 0.803 -0.634 -0.049 RESID 29 (K): -0.384 0.220 1.435 0.226 1.005 -0.011 RESID 30 (I): 1.014 -0.052 0.903 0.758 -0.717 -0.001 RESID 31 (Q): 4.485 -0.233 0.926 1.349 -0.679 0.787 RESID 32 (D): -0.786 -0.053 -0.615 0.391 -0.343 0.389 RESID 33 (K): -3.576 0.087 -0.182 0.156 1.106 -0.055 RESID 34 (E): -1.184 0.143 1.187 -1.020 0.355 0.678 RESID 35 (G): -0.450 ----- -0.577 0.123 ----- 0.721 RESID 36 (I): 2.561 0.045 -0.567 -0.509 2.524 -1.394 RESID 37 (P): ----- -0.136 0.691 0.548 0.648 ----- RESID 38 (P): ----- -0.118 0.549 0.991 1.220 ----- RESID 39 (D): -2.686 0.041 0.074 -0.693 -0.970 -0.049 RESID 40 (Q): -0.019 0.147 -1.287 -1.116 0.255 0.291 RESID 41 (Q): -1.750 0.062 0.400 -0.131 2.838 0.115 RESID 42 (R): -3.836 -0.037 -0.444 1.066 1.386 0.017 RESID 43 (L): -4.618 ----- 0.322 -0.774 1.455 0.117 RESID 44 (I): -0.278 -0.292 2.398 0.474 0.545 0.951 RESID 45 (F): -2.174 0.067 -0.144 -0.223 1.150 0.560 RESID 46 (A): 1.819 -0.005 0.088 -0.235 0.042 0.118 RESID 47 (G): -0.423 ----- -0.550 0.020 ----- -0.327 RESID 48 (K): 1.229 0.052 -0.830 -0.278 -0.021 0.392 RESID 49 (Q): -0.114 0.353 -0.230 -0.558 0.451 -0.006 RESID 50 (L): -2.694 0.252 0.521 -0.150 0.741 0.695 RESID 51 (E): -2.666 0.149 -1.206 -0.365 0.785 0.435 RESID 52 (D): -4.863 -0.075 -0.994 -1.315 -0.120 -0.696 RESID 53 (G): 0.610 ----- 0.045 -0.008 ----- 1.143 RESID 54 (R): -1.436 0.287 -0.427 -1.234 1.230 -0.225 RESID 55 (T): -4.302 0.466 -0.104 -1.244 1.955 0.373 RESID 56 (L): -2.463 0.084 1.928 0.351 -0.662 -0.170 RESID 57 (S): -0.351 0.103 1.432 -0.067 -0.006 0.482 RESID 58 (D): -0.063 -0.034 -0.013 0.158 -0.247 0.014 RESID 59 (Y): 0.836 0.003 -0.536 0.063 0.992 -0.275 RESID 60 (N): -2.169 -0.094 -0.553 0.199 0.006 0.384 RESID 61 (I): -2.523 -0.341 -0.392 0.989 0.772 -0.443 RESID 62 (Q): -1.202 -0.032 0.069 -0.507 1.411 -0.185 RESID 63 (K): 0.355 0.031 -1.014 0.390 0.661 0.066 RESID 64 (E): -6.116 -0.228 -0.624 0.429 -2.392 0.825 RESID 65 (S): -1.007 0.247 -2.475 1.047 1.595 0.062 RESID 66 (T): -5.480 0.785 -0.604 -0.922 1.430 0.120 RESID 67 (L): -0.714 0.437 0.036 -0.363 0.635 0.733 RESID 68 (H): -2.201 -0.372 -0.583 1.028 -3.296 0.703 RESID 69 (L): 4.048 0.198 1.312 -0.921 -1.409 1.302 RESID 70 (V): 3.842 -0.081 -0.831 0.337 0.009 0.839 RESID 71 (L): -0.469 -0.071 0.529 1.014 -0.154 -0.190 RESID 72 (R): -0.567 0.000 0.082 -1.145 1.396 0.465 DATA CS_STAT_INFO N RMS: 2.455 ppm Count: 68 Average Difference: 0.970 +/- 2.272 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 74 Average Difference: -0.092 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.882 ppm Count: 71 Average Difference: -0.053 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 0.787 ppm Count: 71 Average Difference: 0.086 +/- 0.788 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 67 Average Difference: -0.303 +/- 1.098 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 68 Average Difference: -0.192 +/- 0.480 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.420 3.800 RESID 2 (Q): HA 5.249 5.249 5.243 0.006 RESID 2 (Q): C 175.920 175.920 176.262 -0.342 RESID 2 (Q): CA 55.080 55.080 54.709 0.371 RESID 2 (Q): CB 30.760 30.760 29.704 1.056 RESID 2 (Q): H 8.900 8.900 8.317 0.583 RESID 3 (I): N 115.340 115.340 116.757 -1.417 RESID 3 (I): HA 4.213 4.213 4.239 -0.026 RESID 3 (I): C 172.450 172.450 173.869 -1.419 RESID 3 (I): CA 59.570 59.570 59.466 0.104 RESID 3 (I): CB 42.210 42.210 40.594 1.616 RESID 3 (I): H 8.320 8.320 7.816 0.504 RESID 4 (F): N 118.110 118.110 118.349 -0.239 RESID 4 (F): HA 5.630 5.630 5.391 0.239 RESID 4 (F): C 175.320 175.320 175.274 0.046 RESID 4 (F): CA 55.210 55.210 55.937 -0.727 RESID 4 (F): CB 41.480 41.480 42.137 -0.657 RESID 4 (F): H 8.610 8.610 7.666 0.944 RESID 5 (V): N 121.000 121.000 121.819 -0.819 RESID 5 (V): HA 4.725 4.725 4.972 -0.247 RESID 5 (V): C 174.870 174.870 174.822 0.048 RESID 5 (V): CA 60.620 60.620 60.912 -0.292 RESID 5 (V): CB 34.230 34.230 34.367 -0.137 RESID 5 (V): H 9.300 9.300 9.105 0.195 RESID 6 (K): N 127.520 127.520 129.117 -1.597 RESID 6 (K): HA 5.367 5.367 5.187 0.180 RESID 6 (K): C 177.140 177.140 176.608 0.532 RESID 6 (K): CA 54.520 54.520 54.762 -0.242 RESID 6 (K): CB 35.050 35.050 35.172 -0.122 RESID 6 (K): H 8.820 8.820 8.254 0.567 RESID 7 (T): N 115.400 115.400 116.829 -1.429 RESID 7 (T): HA 4.970 4.970 4.569 0.401 RESID 7 (T): C 176.910 176.910 176.483 0.427 RESID 7 (T): CA 60.470 60.470 61.082 -0.612 RESID 7 (T): CB 70.630 70.630 70.374 0.256 RESID 7 (T): H 8.730 8.730 8.757 -0.027 RESID 8 (L): N 121.330 121.330 121.826 -0.496 RESID 8 (L): HA 4.310 4.310 4.385 -0.075 RESID 8 (L): C 178.800 178.800 178.053 0.747 RESID 8 (L): CA 57.580 57.580 57.436 0.144 RESID 8 (L): CB 41.970 41.970 42.017 -0.047 RESID 8 (L): H 9.100 9.100 8.700 0.401 RESID 9 (T): N 105.590 105.590 108.360 -2.770 RESID 9 (T): HA 4.428 4.428 4.269 0.159 RESID 9 (T): C 175.520 175.520 175.467 0.053 RESID 9 (T): CA 61.400 61.400 62.568 -1.167 RESID 9 (T): CB 69.140 69.140 68.443 0.697 RESID 9 (T): H 7.630 7.630 7.958 -0.328 RESID 10 (G): N 108.890 108.890 111.035 -2.145 RESID 10 (G): C 174.070 174.070 173.929 0.141 RESID 10 (G): CA 45.460 45.460 45.017 0.443 RESID 10 (G): H 7.810 7.810 7.783 0.027 RESID 11 (K): N 121.600 121.600 121.405 0.195 RESID 11 (K): HA 4.361 4.361 4.222 0.139 RESID 11 (K): C 175.940 175.940 175.297 0.643 RESID 11 (K): CA 56.280 56.280 57.229 -0.949 RESID 11 (K): CB 33.200 33.200 33.598 -0.398 RESID 11 (K): H 7.280 7.280 7.619 -0.339 RESID 12 (T): N 120.440 120.440 115.285 5.155 RESID 12 (T): HA 5.046 5.046 5.316 -0.270 RESID 12 (T): C 174.320 174.320 173.994 0.326 RESID 12 (T): CA 62.390 62.390 60.990 1.400 RESID 12 (T): CB 69.910 69.910 71.838 -1.929 RESID 12 (T): H 8.650 8.650 8.146 0.504 RESID 13 (I): N 127.110 127.110 126.480 0.630 RESID 13 (I): HA 4.544 4.544 4.492 0.052 RESID 13 (I): C 175.220 175.220 174.702 0.518 RESID 13 (I): CA 59.980 59.980 60.745 -0.765 RESID 13 (I): CB 40.950 40.950 41.088 -0.138 RESID 13 (I): H 9.450 9.450 9.360 0.090 RESID 14 (T): N 121.520 121.520 124.418 -2.898 RESID 14 (T): HA 4.964 4.964 4.594 0.370 RESID 14 (T): C 173.790 173.790 173.994 -0.204 RESID 14 (T): CA 61.940 61.940 62.919 -0.979 RESID 14 (T): CB 69.650 69.650 69.417 0.233 RESID 14 (T): H 8.710 8.710 8.774 -0.064 RESID 15 (L): N 124.800 124.800 124.827 -0.027 RESID 15 (L): HA 4.780 4.780 4.726 0.054 RESID 15 (L): C 174.670 174.670 175.450 -0.780 RESID 15 (L): CA 52.830 52.830 53.528 -0.698 RESID 15 (L): CB 47.070 47.070 45.205 1.865 RESID 15 (L): H 8.710 8.710 7.932 0.778 RESID 16 (E): N 122.160 122.160 124.151 -1.991 RESID 16 (E): HA 4.917 4.917 4.799 0.118 RESID 16 (E): C 175.860 175.860 175.449 0.411 RESID 16 (E): CA 54.820 54.820 55.091 -0.271 RESID 16 (E): CB 29.450 29.450 30.286 -0.836 RESID 16 (E): H 8.140 8.140 8.413 -0.273 RESID 17 (V): N 117.210 117.210 120.062 -2.852 RESID 17 (V): HA 4.714 4.714 4.951 -0.237 RESID 17 (V): C 174.160 174.160 175.145 -0.985 RESID 17 (V): CA 58.430 58.430 59.302 -0.872 RESID 17 (V): CB 36.400 36.400 35.724 0.676 RESID 17 (V): H 8.900 8.900 8.748 0.152 RESID 18 (E): N 118.990 118.990 120.229 -1.239 RESID 18 (E): HA 5.079 5.079 4.860 0.219 RESID 18 (E): C 176.160 176.160 175.034 1.126 RESID 18 (E): CA 52.720 52.720 52.558 0.162 RESID 18 (E): CB 30.310 30.310 30.654 -0.344 RESID 18 (E): H 8.640 8.640 8.876 -0.236 RESID 19 (P): HA 4.141 4.141 4.152 -0.011 RESID 19 (P): C 175.310 175.310 178.248 -2.938 RESID 19 (P): CA 65.470 65.470 65.967 -0.497 RESID 19 (P): CB 31.950 31.950 31.950 -0.000 RESID 20 (S): N 103.400 103.400 110.102 -6.702 RESID 20 (S): HA 4.370 4.370 4.158 0.212 RESID 20 (S): C 174.660 174.660 174.307 0.353 RESID 20 (S): CA 57.400 57.400 59.514 -2.114 RESID 20 (S): CB 63.370 63.370 62.779 0.591 RESID 20 (S): H 7.040 7.040 8.008 -0.968 RESID 21 (D): N 123.480 123.480 122.286 1.194 RESID 21 (D): HA 4.695 4.695 4.688 0.007 RESID 21 (D): C 176.360 176.360 175.564 0.796 RESID 21 (D): CA 55.700 55.700 55.431 0.269 RESID 21 (D): CB 40.800 40.800 41.847 -1.047 RESID 21 (D): H 8.030 8.030 7.964 0.066 RESID 22 (T): N 108.800 108.800 111.258 -2.458 RESID 22 (T): HA 4.920 4.920 4.582 0.338 RESID 22 (T): C 176.750 176.750 175.422 1.328 RESID 22 (T): CA 59.690 59.690 60.764 -1.074 RESID 22 (T): CB 71.200 71.200 70.669 0.531 RESID 22 (T): H 7.900 7.900 8.226 -0.326 RESID 23 (I): N 121.190 121.190 120.818 0.372 RESID 23 (I): HA 3.657 3.657 3.970 -0.313 RESID 23 (I): C 179.040 179.040 177.615 1.425 RESID 23 (I): CA 62.260 62.260 61.946 0.314 RESID 23 (I): CB 34.350 34.350 36.609 -2.259 RESID 23 (I): H 8.560 8.560 8.768 -0.208 RESID 24 (E): N 120.830 120.830 119.913 0.917 RESID 24 (E): HA 3.917 3.917 4.027 -0.110 RESID 24 (E): C 178.640 178.640 178.538 0.102 RESID 24 (E): CA 60.220 60.220 59.584 0.636 RESID 24 (E): CB 28.280 28.280 29.134 -0.854 RESID 24 (E): H 9.760 9.760 7.760 2.000 RESID 25 (N): N 120.570 120.570 118.846 1.724 RESID 25 (N): HA 4.525 4.525 4.468 0.057 RESID 25 (N): C 178.380 178.380 177.836 0.544 RESID 25 (N): CA 56.060 56.060 56.315 -0.255 RESID 25 (N): CB 38.450 38.450 38.210 0.240 RESID 25 (N): H 7.920 7.920 7.565 0.355 RESID 26 (V): N 121.710 121.710 117.924 3.786 RESID 26 (V): HA 3.397 3.397 3.542 -0.145 RESID 26 (V): C 177.950 177.950 177.705 0.245 RESID 26 (V): CA 67.660 67.660 66.972 0.688 RESID 26 (V): CB 30.840 30.840 31.067 -0.227 RESID 26 (V): H 8.070 8.070 7.730 0.340 RESID 27 (K): N 118.860 118.860 119.794 -0.934 RESID 27 (K): HA 4.580 4.580 4.206 0.374 RESID 27 (K): C 180.550 180.550 178.948 1.602 RESID 27 (K): CA 59.250 59.250 59.189 0.061 RESID 27 (K): CB 33.730 33.730 32.183 1.547 RESID 27 (K): H 8.560 8.560 7.434 1.126 RESID 28 (A): N 123.440 123.440 123.402 0.038 RESID 28 (A): HA 4.160 4.160 4.026 0.134 RESID 28 (A): C 180.300 180.300 178.811 1.489 RESID 28 (A): CA 55.370 55.370 55.136 0.234 RESID 28 (A): CB 17.710 17.710 18.384 -0.674 RESID 28 (A): H 8.060 8.060 8.600 -0.540 RESID 29 (K): N 119.940 119.940 119.787 0.153 RESID 29 (K): HA 4.207 4.207 3.854 0.353 RESID 29 (K): C 180.320 180.320 179.023 1.297 RESID 29 (K): CA 59.650 59.650 59.577 0.073 RESID 29 (K): CB 33.290 33.290 32.308 0.982 RESID 29 (K): H 7.850 7.850 7.687 0.163 RESID 30 (I): N 121.080 121.080 119.080 2.000 RESID 30 (I): HA 3.507 3.507 3.573 -0.066 RESID 30 (I): C 178.310 178.310 177.762 0.548 RESID 30 (I): CA 66.150 66.150 64.898 1.252 RESID 30 (I): CB 36.800 36.800 37.613 -0.813 RESID 30 (I): H 8.280 8.280 8.458 -0.178 RESID 31 (Q): N 123.490 123.490 120.147 3.343 RESID 31 (Q): HA 3.829 3.829 4.039 -0.210 RESID 31 (Q): C 178.890 178.890 178.255 0.635 RESID 31 (Q): CA 60.000 60.000 59.175 0.825 RESID 31 (Q): CB 27.720 27.720 28.346 -0.626 RESID 31 (Q): H 8.580 8.580 8.310 0.270 RESID 32 (D): N 119.360 119.360 117.881 1.479 RESID 32 (D): HA 4.354 4.354 4.442 -0.088 RESID 32 (D): C 177.250 177.250 177.943 -0.693 RESID 32 (D): CA 57.190 57.190 56.678 0.512 RESID 32 (D): CB 40.580 40.580 41.010 -0.430 RESID 32 (D): H 8.010 8.010 7.943 0.067 RESID 33 (K): N 115.130 115.130 117.233 -2.103 RESID 33 (K): HA 4.337 4.337 4.368 -0.031 RESID 33 (K): C 177.870 177.870 178.118 -0.248 RESID 33 (K): CA 58.050 58.050 57.575 0.475 RESID 33 (K): CB 34.170 34.170 34.171 -0.001 RESID 33 (K): H 7.430 7.430 7.582 -0.152 RESID 34 (E): N 113.870 113.870 117.205 -3.335 RESID 34 (E): HA 4.625 4.625 4.427 0.198 RESID 34 (E): C 177.840 177.840 176.710 1.130 RESID 34 (E): CA 55.170 55.170 56.230 -1.060 RESID 34 (E): CB 32.660 32.660 30.704 1.956 RESID 34 (E): H 8.740 8.740 8.287 0.453 RESID 35 (G): N 108.650 108.650 107.746 0.904 RESID 35 (G): C 173.960 173.960 174.118 -0.158 RESID 35 (G): CA 46.080 46.080 45.140 0.940 RESID 35 (G): H 8.530 8.530 7.784 0.746 RESID 36 (I): N 119.880 119.880 121.411 -1.531 RESID 36 (I): HA 4.445 4.445 4.412 0.033 RESID 36 (I): C 173.590 173.590 173.875 -0.285 RESID 36 (I): CA 57.750 57.750 57.539 0.211 RESID 36 (I): CB 40.580 40.580 39.618 0.962 RESID 36 (I): H 6.150 6.150 7.580 -1.430 RESID 37 (P): HA 4.634 4.634 4.609 0.025 RESID 37 (P): C 176.940 176.940 175.614 1.326 RESID 37 (P): CA 61.660 61.660 61.664 -0.004 RESID 37 (P): CB 31.850 31.850 31.146 0.704 RESID 38 (P): HA 4.117 4.117 4.103 0.014 RESID 38 (P): C 178.320 178.320 178.701 -0.381 RESID 38 (P): CA 66.260 66.260 65.878 0.382 RESID 38 (P): CB 32.890 32.890 31.981 0.909 RESID 39 (D): N 113.380 113.380 116.417 -3.037 RESID 39 (D): HA 4.430 4.430 4.207 0.223 RESID 39 (D): C 177.090 177.090 177.959 -0.869 RESID 39 (D): CA 55.640 55.640 57.517 -1.877 RESID 39 (D): CB 39.540 39.540 40.639 -1.099 RESID 39 (D): H 8.550 8.550 8.796 -0.246 RESID 40 (Q): N 116.780 116.780 116.479 0.301 RESID 40 (Q): HA 4.464 4.464 4.170 0.294 RESID 40 (Q): C 175.380 175.380 177.192 -1.812 RESID 40 (Q): CA 55.640 55.640 56.835 -1.195 RESID 40 (Q): CB 30.140 30.140 29.055 1.085 RESID 40 (Q): H 7.820 7.820 7.707 0.113 RESID 41 (Q): N 117.720 117.720 119.015 -1.295 RESID 41 (Q): HA 4.244 4.244 4.354 -0.110 RESID 41 (Q): C 176.300 176.300 175.845 0.455 RESID 41 (Q): CA 56.470 56.470 56.531 -0.061 RESID 41 (Q): CB 31.650 31.650 28.680 2.970 RESID 41 (Q): H 7.480 7.480 7.326 0.154 RESID 42 (R): N 122.680 122.680 126.586 -3.906 RESID 42 (R): HA 4.500 4.500 4.504 -0.004 RESID 42 (R): C 174.050 174.050 173.813 0.237 RESID 42 (R): CA 55.050 55.050 55.384 -0.334 RESID 42 (R): CB 31.750 31.750 32.141 -0.391 RESID 42 (R): H 8.530 8.530 8.660 -0.130 RESID 43 (L): N 124.040 124.040 127.601 -3.561 RESID 43 (L): C 175.290 175.290 175.024 0.266 RESID 43 (L): CA 52.980 52.980 53.855 -0.875 RESID 43 (L): CB 45.790 45.790 43.966 1.824 RESID 43 (L): H 8.820 8.820 8.775 0.045 RESID 44 (I): N 121.920 121.920 124.699 -2.779 RESID 44 (I): HA 4.992 4.992 4.885 0.107 RESID 44 (I): C 176.060 176.060 174.264 1.796 RESID 44 (I): CA 58.980 58.980 59.490 -0.510 RESID 44 (I): CB 41.420 41.420 41.260 0.161 RESID 44 (I): H 9.030 9.030 8.625 0.405 RESID 45 (F): N 125.390 125.390 126.834 -1.444 RESID 45 (F): HA 5.045 5.045 4.867 0.178 RESID 45 (F): C 174.470 174.470 174.004 0.466 RESID 45 (F): CA 57.020 57.020 57.269 -0.249 RESID 45 (F): CB 43.760 43.760 42.962 0.797 RESID 45 (F): H 8.830 8.830 8.427 0.403 RESID 46 (A): N 132.200 132.200 129.031 3.169 RESID 46 (A): HA 3.690 3.690 3.605 0.085 RESID 46 (A): C 177.290 177.290 177.809 -0.519 RESID 46 (A): CA 52.540 52.540 52.816 -0.276 RESID 46 (A): CB 16.570 16.570 16.546 0.024 RESID 46 (A): H 8.810 8.810 8.614 0.196 RESID 47 (G): N 102.340 102.340 103.662 -1.322 RESID 47 (G): C 173.810 173.810 174.252 -0.442 RESID 47 (G): CA 45.350 45.350 44.852 0.498 RESID 47 (G): H 8.130 8.130 8.305 -0.175 RESID 48 (K): N 121.570 121.570 122.471 -0.901 RESID 48 (K): HA 4.622 4.622 4.585 0.037 RESID 48 (K): C 174.700 174.700 175.348 -0.648 RESID 48 (K): CA 54.550 54.550 54.797 -0.248 RESID 48 (K): CB 34.530 34.530 34.081 0.449 RESID 48 (K): H 7.980 7.980 7.837 0.143 RESID 49 (Q): N 122.410 122.410 124.217 -1.807 RESID 49 (Q): HA 4.560 4.560 4.531 0.029 RESID 49 (Q): C 175.670 175.670 175.339 0.331 RESID 49 (Q): CA 55.740 55.740 55.665 0.075 RESID 49 (Q): CB 29.000 29.000 29.151 -0.151 RESID 49 (Q): H 8.600 8.600 8.554 0.046 RESID 50 (L): N 125.520 125.520 123.490 2.030 RESID 50 (L): HA 4.090 4.090 4.434 -0.344 RESID 50 (L): C 176.660 176.660 176.716 -0.056 RESID 50 (L): CA 54.240 54.240 53.986 0.254 RESID 50 (L): CB 41.570 41.570 41.385 0.185 RESID 50 (L): H 8.530 8.530 8.453 0.077 RESID 51 (E): N 122.940 122.940 126.079 -3.139 RESID 51 (E): HA 4.488 4.488 4.243 0.245 RESID 51 (E): C 175.870 175.870 177.018 -1.148 RESID 51 (E): CA 55.960 55.960 56.496 -0.536 RESID 51 (E): CB 31.570 31.570 31.185 0.385 RESID 51 (E): H 8.400 8.400 8.188 0.212 RESID 52 (D): N 120.030 120.030 124.979 -4.949 RESID 52 (D): HA 4.359 4.359 4.536 -0.177 RESID 52 (D): C 177.330 177.330 176.678 0.652 RESID 52 (D): CA 56.960 56.960 56.210 0.750 RESID 52 (D): CB 40.850 40.850 40.807 0.042 RESID 52 (D): H 8.160 8.160 8.657 -0.497 RESID 53 (G): N 106.660 106.660 105.665 0.995 RESID 53 (G): C 174.870 174.870 174.323 0.547 RESID 53 (G): CA 45.170 45.170 44.614 0.556 RESID 53 (G): H 9.390 9.390 8.231 1.159 RESID 54 (R): N 119.050 119.050 119.760 -0.710 RESID 54 (R): HA 4.695 4.695 4.602 0.093 RESID 54 (R): C 175.350 175.350 175.075 0.275 RESID 54 (R): CA 54.390 54.390 52.958 1.432 RESID 54 (R): CB 32.650 32.650 31.974 0.676 RESID 54 (R): H 7.460 7.460 7.820 -0.360 RESID 55 (T): N 108.400 108.400 110.055 -1.655 RESID 55 (T): HA 5.240 5.240 4.821 0.419 RESID 55 (T): C 176.560 176.560 176.143 0.417 RESID 55 (T): CA 59.690 59.690 59.553 0.137 RESID 55 (T): CB 72.260 72.260 71.592 0.668 RESID 55 (T): H 8.730 8.730 7.974 0.756 RESID 56 (L): N 117.920 117.920 120.408 -2.488 RESID 56 (L): HA 4.060 4.060 3.948 0.112 RESID 56 (L): C 180.810 180.810 178.747 2.063 RESID 56 (L): CA 58.710 58.710 58.395 0.315 RESID 56 (L): CB 40.370 40.370 41.346 -0.976 RESID 56 (L): H 8.140 8.140 8.313 -0.173 RESID 57 (S): N 113.330 113.330 114.017 -0.687 RESID 57 (S): HA 4.370 4.370 4.090 0.280 RESID 57 (S): C 178.310 178.310 177.027 1.283 RESID 57 (S): CA 61.080 61.080 61.501 -0.421 RESID 57 (S): CB 62.530 62.530 62.564 -0.034 RESID 57 (S): H 8.470 8.470 8.086 0.384 RESID 58 (D): N 124.190 124.190 122.943 1.247 RESID 58 (D): HA 4.296 4.296 4.358 -0.062 RESID 58 (D): C 177.400 177.400 177.436 -0.036 RESID 58 (D): CA 57.180 57.180 57.133 0.047 RESID 58 (D): CB 40.100 40.100 40.519 -0.419 RESID 58 (D): H 7.930 7.930 7.592 0.338 RESID 59 (Y): N 115.510 115.510 115.317 0.193 RESID 59 (Y): HA 4.670 4.670 4.768 -0.098 RESID 59 (Y): C 174.700 174.700 175.133 -0.433 RESID 59 (Y): CA 58.250 58.250 55.686 2.564 RESID 59 (Y): CB 40.070 40.070 37.030 3.040 RESID 59 (Y): H 7.250 7.250 7.285 -0.035 RESID 60 (N): N 115.900 115.900 115.381 0.519 RESID 60 (N): HA 4.355 4.355 4.365 -0.010 RESID 60 (N): C 174.340 174.340 174.862 -0.522 RESID 60 (N): CA 54.120 54.120 54.844 -0.724 RESID 60 (N): CB 37.410 37.410 38.080 -0.670 RESID 60 (N): H 8.150 8.150 7.696 0.454 RESID 61 (I): N 118.600 118.600 121.195 -2.595 RESID 61 (I): HA 3.393 3.393 3.550 -0.157 RESID 61 (I): C 174.610 174.610 175.020 -0.410 RESID 61 (I): CA 62.420 62.420 62.483 -0.064 RESID 61 (I): CB 36.740 36.740 36.941 -0.202 RESID 61 (I): H 7.250 7.250 7.537 -0.287 RESID 62 (Q): N 124.740 124.740 126.327 -1.587 RESID 62 (Q): HA 4.506 4.506 4.672 -0.166 RESID 62 (Q): C 175.970 175.970 175.957 0.013 RESID 62 (Q): CA 53.660 53.660 52.791 0.869 RESID 62 (Q): CB 31.650 31.650 31.669 -0.019 RESID 62 (Q): H 7.610 7.610 8.221 -0.611 RESID 63 (K): N 120.300 120.300 124.397 -4.097 RESID 63 (K): HA 4.001 4.001 3.940 0.061 RESID 63 (K): C 175.810 175.810 176.743 -0.933 RESID 63 (K): CA 57.790 57.790 58.103 -0.313 RESID 63 (K): CB 32.650 32.650 31.714 0.936 RESID 63 (K): H 8.490 8.490 8.790 -0.300 RESID 64 (E): N 113.950 113.950 118.700 -4.750 RESID 64 (E): HA 3.465 3.465 3.829 -0.364 RESID 64 (E): C 175.250 175.250 175.137 0.113 RESID 64 (E): CA 57.890 57.890 58.012 -0.122 RESID 64 (E): CB 25.900 25.900 28.832 -2.932 RESID 64 (E): H 9.280 9.280 8.820 0.460 RESID 65 (S): N 114.730 114.730 116.717 -1.987 RESID 65 (S): HA 4.640 4.640 4.654 -0.014 RESID 65 (S): C 172.160 172.160 173.961 -1.801 RESID 65 (S): CA 60.890 60.890 59.667 1.222 RESID 65 (S): CB 64.910 64.910 63.801 1.109 RESID 65 (S): H 7.670 7.670 8.203 -0.533 RESID 66 (T): N 117.110 117.110 123.184 -6.074 RESID 66 (T): HA 5.270 5.270 4.925 0.345 RESID 66 (T): C 173.950 173.950 175.097 -1.147 RESID 66 (T): CA 62.340 62.340 63.173 -0.833 RESID 66 (T): CB 70.080 70.080 69.405 0.675 RESID 66 (T): H 8.730 8.730 8.543 0.187 RESID 67 (L): N 127.110 127.110 127.665 -0.555 RESID 67 (L): HA 5.060 5.060 4.896 0.164 RESID 67 (L): C 175.770 175.770 175.579 0.191 RESID 67 (L): CA 53.900 53.900 53.955 -0.055 RESID 67 (L): CB 44.260 44.260 43.623 0.636 RESID 67 (L): H 9.410 9.410 8.648 0.762 RESID 68 (H): N 118.380 118.380 122.049 -3.669 RESID 68 (H): HA 5.240 5.240 5.227 0.013 RESID 68 (H): C 173.150 173.150 173.981 -0.831 RESID 68 (H): CA 55.000 55.000 54.313 0.687 RESID 68 (H): CB 30.530 30.530 32.159 -1.629 RESID 68 (H): H 9.230 9.230 8.352 0.878 RESID 69 (L): N 124.460 124.460 129.491 -5.031 RESID 69 (L): HA 5.190 5.190 4.830 0.360 RESID 69 (L): C 175.270 175.270 174.181 1.089 RESID 69 (L): CA 53.890 53.890 53.911 -0.021 RESID 69 (L): CB 44.380 44.380 43.734 0.645 RESID 69 (L): H 8.340 8.340 7.755 0.585 RESID 70 (V): N 126.940 126.940 125.211 1.729 RESID 70 (V): HA 4.350 4.350 4.281 0.069 RESID 70 (V): C 174.000 174.000 174.830 -0.830 RESID 70 (V): CA 60.800 60.800 60.199 0.601 RESID 70 (V): CB 34.910 34.910 34.369 0.541 RESID 70 (V): H 9.200 9.200 8.916 0.284 RESID 71 (L): N 123.130 123.130 122.245 0.885 RESID 71 (L): HA 5.060 5.060 4.795 0.265 RESID 71 (L): C 177.830 177.830 177.751 0.079 RESID 71 (L): CA 53.940 53.940 53.920 0.020 RESID 71 (L): CB 42.850 42.850 43.275 -0.425 RESID 71 (L): H 8.120 8.120 8.534 -0.414 RESID 72 (R): N 123.490 123.490 123.311 0.179 RESID 72 (R): HA 4.301 4.301 4.344 -0.043 RESID 72 (R): C 175.350 175.350 175.508 -0.158 RESID 72 (R): CA 55.610 55.610 55.615 -0.005 RESID 72 (R): CB 31.350 31.350 28.319 3.031 RESID 72 (R): H 8.580 8.580 8.269 0.311 N HA C CA CB H RESID 3 (I): -1.417 -0.026 -1.419 0.104 1.616 0.504 RESID 4 (F): -0.239 0.239 0.046 -0.727 -0.657 0.944 RESID 5 (V): -0.819 -0.247 0.048 -0.292 -0.137 0.195 RESID 6 (K): -1.597 0.180 0.532 -0.242 -0.122 0.567 RESID 7 (T): -1.429 0.401 0.427 -0.612 0.256 -0.027 RESID 8 (L): -0.496 -0.075 0.747 0.144 -0.047 0.401 RESID 9 (T): -2.770 0.159 0.053 -1.167 0.697 -0.328 RESID 10 (G): -2.145 ----- 0.141 0.443 ----- 0.027 RESID 11 (K): 0.195 0.139 0.643 -0.949 -0.398 -0.339 RESID 12 (T): 5.155 -0.270 0.326 1.400 -1.929 0.504 RESID 13 (I): 0.630 0.052 0.518 -0.765 -0.138 0.090 RESID 14 (T): -2.898 0.370 -0.204 -0.979 0.233 -0.064 RESID 15 (L): -0.027 0.054 -0.780 -0.698 1.865 0.778 RESID 16 (E): -1.991 0.118 0.411 -0.271 -0.836 -0.273 RESID 17 (V): -2.852 -0.237 -0.985 -0.872 0.676 0.152 RESID 18 (E): -1.239 0.219 1.126 0.162 -0.344 -0.236 RESID 19 (P): ----- -0.011 -2.938 -0.497 -0.000 ----- RESID 20 (S): -6.702 0.212 0.353 -2.114 0.591 -0.968 RESID 21 (D): 1.194 0.007 0.796 0.269 -1.047 0.066 RESID 22 (T): -2.458 0.338 1.328 -1.074 0.531 -0.326 RESID 23 (I): 0.372 -0.313 1.425 0.314 -2.259 -0.208 RESID 24 (E): 0.917 -0.110 0.102 0.636 -0.854 2.000 RESID 25 (N): 1.724 0.057 0.544 -0.255 0.240 0.355 RESID 26 (V): 3.786 -0.145 0.245 0.688 -0.227 0.340 RESID 27 (K): -0.934 0.374 1.602 0.061 1.547 1.126 RESID 28 (A): 0.038 0.134 1.489 0.234 -0.674 -0.540 RESID 29 (K): 0.153 0.353 1.297 0.073 0.982 0.163 RESID 30 (I): 2.000 -0.066 0.548 1.252 -0.813 -0.178 RESID 31 (Q): 3.343 -0.210 0.635 0.825 -0.626 0.270 RESID 32 (D): 1.479 -0.088 -0.693 0.512 -0.430 0.067 RESID 33 (K): -2.103 -0.031 -0.248 0.475 -0.001 -0.152 RESID 34 (E): -3.335 0.198 1.130 -1.060 1.956 0.453 RESID 35 (G): 0.904 ----- -0.158 0.940 ----- 0.746 RESID 36 (I): -1.531 0.033 -0.285 0.211 0.962 -1.430 RESID 37 (P): ----- 0.025 1.326 -0.004 0.704 ----- RESID 38 (P): ----- 0.014 -0.381 0.382 0.909 ----- RESID 39 (D): -3.037 0.223 -0.869 -1.877 -1.099 -0.246 RESID 40 (Q): 0.301 0.294 -1.812 -1.195 1.085 0.113 RESID 41 (Q): -1.295 -0.110 0.455 -0.061 2.970 0.154 RESID 42 (R): -3.906 -0.004 0.237 -0.334 -0.391 -0.130 RESID 43 (L): -3.561 ----- 0.266 -0.875 1.824 0.045 RESID 44 (I): -2.779 0.107 1.796 -0.510 0.161 0.405 RESID 45 (F): -1.444 0.178 0.466 -0.249 0.797 0.403 RESID 46 (A): 3.169 0.085 -0.519 -0.276 0.024 0.196 RESID 47 (G): -1.322 ----- -0.442 0.498 ----- -0.175 RESID 48 (K): -0.901 0.037 -0.648 -0.248 0.449 0.143 RESID 49 (Q): -1.807 0.029 0.331 0.075 -0.151 0.046 RESID 50 (L): 2.030 -0.344 -0.056 0.254 0.185 0.077 RESID 51 (E): -3.139 0.245 -1.148 -0.536 0.385 0.212 RESID 52 (D): -4.949 -0.177 0.652 0.750 0.042 -0.497 RESID 53 (G): 0.995 ----- 0.547 0.556 ----- 1.159 RESID 54 (R): -0.710 0.093 0.275 1.432 0.676 -0.360 RESID 55 (T): -1.655 0.419 0.417 0.137 0.668 0.756 RESID 56 (L): -2.488 0.112 2.063 0.315 -0.976 -0.173 RESID 57 (S): -0.687 0.280 1.283 -0.421 -0.034 0.384 RESID 58 (D): 1.247 -0.062 -0.036 0.047 -0.419 0.338 RESID 59 (Y): 0.193 -0.098 -0.433 2.564 3.040 -0.035 RESID 60 (N): 0.519 -0.010 -0.522 -0.724 -0.670 0.454 RESID 61 (I): -2.595 -0.157 -0.410 -0.064 -0.202 -0.287 RESID 62 (Q): -1.587 -0.166 0.013 0.869 -0.019 -0.611 RESID 63 (K): -4.097 0.061 -0.933 -0.313 0.936 -0.300 RESID 64 (E): -4.750 -0.364 0.113 -0.122 -2.932 0.460 RESID 65 (S): -1.987 -0.014 -1.801 1.222 1.109 -0.533 RESID 66 (T): -6.074 0.345 -1.147 -0.833 0.675 0.187 RESID 67 (L): -0.555 0.164 0.191 -0.055 0.636 0.762 RESID 68 (H): -3.669 0.013 -0.831 0.687 -1.629 0.878 RESID 69 (L): -5.031 0.360 1.089 -0.021 0.645 0.585 RESID 70 (V): 1.729 0.069 -0.830 0.601 0.541 0.284 RESID 71 (L): 0.885 0.265 0.079 0.020 -0.425 -0.414 RESID 72 (R): 0.179 -0.043 -0.158 -0.005 3.031 0.311 DATA CS_STAT_INFO N RMS: 2.541 ppm Count: 68 Average Difference: 0.942 +/- 2.378 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 74 Average Difference: -0.078 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.898 ppm Count: 71 Average Difference: -0.100 +/- 0.899 ppm DATA CS_STAT_INFO CA RMS: 0.766 ppm Count: 71 Average Difference: 0.025 +/- 0.771 ppm DATA CS_STAT_INFO CB RMS: 1.120 ppm Count: 67 Average Difference: -0.212 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 68 Average Difference: -0.145 +/- 0.521 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.836 0.384 RESID 2 (Q): HA 5.249 5.249 4.614 0.635 RESID 2 (Q): C 175.920 175.920 174.517 1.403 RESID 2 (Q): CA 55.080 55.080 55.889 -0.809 RESID 2 (Q): CB 30.760 30.760 30.137 0.624 RESID 2 (Q): H 8.900 8.900 8.394 0.506 RESID 3 (I): N 115.340 115.340 117.111 -1.771 RESID 3 (I): HA 4.213 4.213 4.017 0.196 RESID 3 (I): C 172.450 172.450 173.615 -1.165 RESID 3 (I): CA 59.570 59.570 59.499 0.071 RESID 3 (I): CB 42.210 42.210 41.439 0.771 RESID 3 (I): H 8.320 8.320 7.828 0.492 RESID 4 (F): N 118.110 118.110 119.240 -1.130 RESID 4 (F): HA 5.630 5.630 5.242 0.388 RESID 4 (F): C 175.320 175.320 175.340 -0.020 RESID 4 (F): CA 55.210 55.210 55.053 0.157 RESID 4 (F): CB 41.480 41.480 41.534 -0.054 RESID 4 (F): H 8.610 8.610 7.901 0.709 RESID 5 (V): N 121.000 121.000 122.301 -1.301 RESID 5 (V): HA 4.725 4.725 4.865 -0.140 RESID 5 (V): C 174.870 174.870 174.891 -0.021 RESID 5 (V): CA 60.620 60.620 61.084 -0.464 RESID 5 (V): CB 34.230 34.230 33.773 0.457 RESID 5 (V): H 9.300 9.300 8.602 0.698 RESID 6 (K): N 127.520 127.520 129.956 -2.436 RESID 6 (K): HA 5.367 5.367 5.364 0.003 RESID 6 (K): C 177.140 177.140 177.231 -0.091 RESID 6 (K): CA 54.520 54.520 54.701 -0.181 RESID 6 (K): CB 35.050 35.050 33.614 1.436 RESID 6 (K): H 8.820 8.820 8.754 0.066 RESID 7 (T): N 115.400 115.400 120.004 -4.604 RESID 7 (T): HA 4.970 4.970 4.493 0.477 RESID 7 (T): C 176.910 176.910 176.247 0.663 RESID 7 (T): CA 60.470 60.470 61.704 -1.234 RESID 7 (T): CB 70.630 70.630 69.953 0.677 RESID 7 (T): H 8.730 8.730 8.864 -0.134 RESID 8 (L): N 121.330 121.330 121.477 -0.147 RESID 8 (L): HA 4.310 4.310 4.211 0.099 RESID 8 (L): C 178.800 178.800 177.467 1.333 RESID 8 (L): CA 57.580 57.580 57.766 -0.186 RESID 8 (L): CB 41.970 41.970 41.752 0.218 RESID 8 (L): H 9.100 9.100 8.770 0.330 RESID 9 (T): N 105.590 105.590 108.487 -2.897 RESID 9 (T): HA 4.428 4.428 4.465 -0.037 RESID 9 (T): C 175.520 175.520 175.222 0.298 RESID 9 (T): CA 61.400 61.400 60.959 0.441 RESID 9 (T): CB 69.140 69.140 68.829 0.311 RESID 9 (T): H 7.630 7.630 7.797 -0.167 RESID 10 (G): N 108.890 108.890 111.089 -2.199 RESID 10 (G): C 174.070 174.070 174.549 -0.479 RESID 10 (G): CA 45.460 45.460 45.325 0.135 RESID 10 (G): H 7.810 7.810 8.267 -0.457 RESID 11 (K): N 121.600 121.600 120.327 1.273 RESID 11 (K): HA 4.361 4.361 4.455 -0.094 RESID 11 (K): C 175.940 175.940 175.191 0.749 RESID 11 (K): CA 56.280 56.280 55.985 0.295 RESID 11 (K): CB 33.200 33.200 33.340 -0.140 RESID 11 (K): H 7.280 7.280 7.800 -0.520 RESID 12 (T): N 120.440 120.440 115.884 4.556 RESID 12 (T): HA 5.046 5.046 5.178 -0.132 RESID 12 (T): C 174.320 174.320 174.394 -0.074 RESID 12 (T): CA 62.390 62.390 61.628 0.762 RESID 12 (T): CB 69.910 69.910 69.744 0.166 RESID 12 (T): H 8.650 8.650 8.370 0.280 RESID 13 (I): N 127.110 127.110 123.682 3.428 RESID 13 (I): HA 4.544 4.544 4.726 -0.182 RESID 13 (I): C 175.220 175.220 175.552 -0.332 RESID 13 (I): CA 59.980 59.980 59.332 0.648 RESID 13 (I): CB 40.950 40.950 40.142 0.808 RESID 13 (I): H 9.450 9.450 9.034 0.416 RESID 14 (T): N 121.520 121.520 122.488 -0.968 RESID 14 (T): HA 4.964 4.964 4.662 0.302 RESID 14 (T): C 173.790 173.790 173.996 -0.206 RESID 14 (T): CA 61.940 61.940 62.980 -1.040 RESID 14 (T): CB 69.650 69.650 69.176 0.474 RESID 14 (T): H 8.710 8.710 8.488 0.222 RESID 15 (L): N 124.800 124.800 127.702 -2.902 RESID 15 (L): HA 4.780 4.780 4.715 0.065 RESID 15 (L): C 174.670 174.670 175.179 -0.509 RESID 15 (L): CA 52.830 52.830 53.843 -1.013 RESID 15 (L): CB 47.070 47.070 44.704 2.366 RESID 15 (L): H 8.710 8.710 8.074 0.636 RESID 16 (E): N 122.160 122.160 122.472 -0.312 RESID 16 (E): HA 4.917 4.917 4.537 0.380 RESID 16 (E): C 175.860 175.860 175.627 0.233 RESID 16 (E): CA 54.820 54.820 55.123 -0.303 RESID 16 (E): CB 29.450 29.450 31.534 -2.083 RESID 16 (E): H 8.140 8.140 8.671 -0.531 RESID 17 (V): N 117.210 117.210 121.401 -4.191 RESID 17 (V): HA 4.714 4.714 4.610 0.104 RESID 17 (V): C 174.160 174.160 174.868 -0.708 RESID 17 (V): CA 58.430 58.430 59.617 -1.187 RESID 17 (V): CB 36.400 36.400 35.607 0.793 RESID 17 (V): H 8.900 8.900 8.128 0.772 RESID 18 (E): N 118.990 118.990 120.618 -1.628 RESID 18 (E): HA 5.079 5.079 4.750 0.329 RESID 18 (E): C 176.160 176.160 175.714 0.446 RESID 18 (E): CA 52.720 52.720 53.019 -0.298 RESID 18 (E): CB 30.310 30.310 30.303 0.007 RESID 18 (E): H 8.640 8.640 8.673 -0.033 RESID 19 (P): HA 4.141 4.141 4.322 -0.181 RESID 19 (P): C 175.310 175.310 177.387 -2.077 RESID 19 (P): CA 65.470 65.470 65.386 0.084 RESID 19 (P): CB 31.950 31.950 32.028 -0.078 RESID 20 (S): N 103.400 103.400 108.868 -5.468 RESID 20 (S): HA 4.370 4.370 4.362 0.008 RESID 20 (S): C 174.660 174.660 174.180 0.480 RESID 20 (S): CA 57.400 57.400 57.901 -0.501 RESID 20 (S): CB 63.370 63.370 62.822 0.548 RESID 20 (S): H 7.040 7.040 7.873 -0.833 RESID 21 (D): N 123.480 123.480 125.235 -1.755 RESID 21 (D): HA 4.695 4.695 4.608 0.087 RESID 21 (D): C 176.360 176.360 176.264 0.096 RESID 21 (D): CA 55.700 55.700 55.523 0.177 RESID 21 (D): CB 40.800 40.800 41.228 -0.428 RESID 21 (D): H 8.030 8.030 7.874 0.156 RESID 22 (T): N 108.800 108.800 112.754 -3.954 RESID 22 (T): HA 4.920 4.920 4.613 0.307 RESID 22 (T): C 176.750 176.750 176.013 0.737 RESID 22 (T): CA 59.690 59.690 61.796 -2.106 RESID 22 (T): CB 71.200 71.200 70.378 0.822 RESID 22 (T): H 7.900 7.900 8.194 -0.294 RESID 23 (I): N 121.190 121.190 122.457 -1.267 RESID 23 (I): HA 3.657 3.657 3.840 -0.183 RESID 23 (I): C 179.040 179.040 177.728 1.312 RESID 23 (I): CA 62.260 62.260 61.828 0.432 RESID 23 (I): CB 34.350 34.350 36.370 -2.020 RESID 23 (I): H 8.560 8.560 8.779 -0.219 RESID 24 (E): N 120.830 120.830 121.062 -0.232 RESID 24 (E): HA 3.917 3.917 3.907 0.010 RESID 24 (E): C 178.640 178.640 178.631 0.009 RESID 24 (E): CA 60.220 60.220 59.833 0.387 RESID 24 (E): CB 28.280 28.280 29.643 -1.363 RESID 24 (E): H 9.760 9.760 8.535 1.225 RESID 25 (N): N 120.570 120.570 118.384 2.186 RESID 25 (N): HA 4.525 4.525 4.472 0.053 RESID 25 (N): C 178.380 178.380 177.942 0.438 RESID 25 (N): CA 56.060 56.060 55.978 0.082 RESID 25 (N): CB 38.450 38.450 38.380 0.070 RESID 25 (N): H 7.920 7.920 7.668 0.252 RESID 26 (V): N 121.710 121.710 117.713 3.997 RESID 26 (V): HA 3.397 3.397 3.466 -0.069 RESID 26 (V): C 177.950 177.950 178.192 -0.242 RESID 26 (V): CA 67.660 67.660 66.269 1.391 RESID 26 (V): CB 30.840 30.840 31.026 -0.186 RESID 26 (V): H 8.070 8.070 7.954 0.116 RESID 27 (K): N 118.860 118.860 120.014 -1.154 RESID 27 (K): HA 4.580 4.580 4.253 0.327 RESID 27 (K): C 180.550 180.550 179.159 1.391 RESID 27 (K): CA 59.250 59.250 59.329 -0.079 RESID 27 (K): CB 33.730 33.730 32.237 1.493 RESID 27 (K): H 8.560 8.560 7.670 0.890 RESID 28 (A): N 123.440 123.440 120.671 2.769 RESID 28 (A): HA 4.160 4.160 4.066 0.094 RESID 28 (A): C 180.300 180.300 179.060 1.240 RESID 28 (A): CA 55.370 55.370 55.040 0.330 RESID 28 (A): CB 17.710 17.710 18.379 -0.669 RESID 28 (A): H 8.060 8.060 8.461 -0.401 RESID 29 (K): N 119.940 119.940 119.459 0.481 RESID 29 (K): HA 4.207 4.207 4.051 0.156 RESID 29 (K): C 180.320 180.320 179.168 1.152 RESID 29 (K): CA 59.650 59.650 59.231 0.419 RESID 29 (K): CB 33.290 33.290 32.345 0.945 RESID 29 (K): H 7.850 7.850 7.470 0.380 RESID 30 (I): N 121.080 121.080 120.225 0.855 RESID 30 (I): HA 3.507 3.507 3.669 -0.162 RESID 30 (I): C 178.310 178.310 177.483 0.827 RESID 30 (I): CA 66.150 66.150 64.778 1.373 RESID 30 (I): CB 36.800 36.800 36.903 -0.103 RESID 30 (I): H 8.280 8.280 8.329 -0.049 RESID 31 (Q): N 123.490 123.490 120.598 2.892 RESID 31 (Q): HA 3.829 3.829 4.012 -0.183 RESID 31 (Q): C 178.890 178.890 177.996 0.894 RESID 31 (Q): CA 60.000 60.000 59.337 0.663 RESID 31 (Q): CB 27.720 27.720 28.330 -0.610 RESID 31 (Q): H 8.580 8.580 8.406 0.174 RESID 32 (D): N 119.360 119.360 117.874 1.486 RESID 32 (D): HA 4.354 4.354 4.395 -0.041 RESID 32 (D): C 177.250 177.250 177.719 -0.469 RESID 32 (D): CA 57.190 57.190 56.867 0.323 RESID 32 (D): CB 40.580 40.580 40.806 -0.226 RESID 32 (D): H 8.010 8.010 7.777 0.233 RESID 33 (K): N 115.130 115.130 118.763 -3.633 RESID 33 (K): HA 4.337 4.337 4.225 0.112 RESID 33 (K): C 177.870 177.870 178.346 -0.476 RESID 33 (K): CA 58.050 58.050 57.999 0.051 RESID 33 (K): CB 34.170 34.170 33.727 0.443 RESID 33 (K): H 7.430 7.430 7.474 -0.044 RESID 34 (E): N 113.870 113.870 115.589 -1.719 RESID 34 (E): HA 4.625 4.625 4.461 0.164 RESID 34 (E): C 177.840 177.840 176.348 1.492 RESID 34 (E): CA 55.170 55.170 56.068 -0.898 RESID 34 (E): CB 32.660 32.660 31.419 1.241 RESID 34 (E): H 8.740 8.740 8.104 0.636 RESID 35 (G): N 108.650 108.650 108.371 0.279 RESID 35 (G): C 173.960 173.960 174.338 -0.378 RESID 35 (G): CA 46.080 46.080 45.514 0.566 RESID 35 (G): H 8.530 8.530 7.871 0.659 RESID 36 (I): N 119.880 119.880 120.142 -0.262 RESID 36 (I): HA 4.445 4.445 4.391 0.054 RESID 36 (I): C 173.590 173.590 174.280 -0.690 RESID 36 (I): CA 57.750 57.750 57.806 -0.056 RESID 36 (I): CB 40.580 40.580 38.245 2.335 RESID 36 (I): H 6.150 6.150 7.615 -1.465 RESID 37 (P): HA 4.634 4.634 4.449 0.185 RESID 37 (P): C 176.940 176.940 176.167 0.773 RESID 37 (P): CA 61.660 61.660 62.649 -0.989 RESID 37 (P): CB 31.850 31.850 31.499 0.351 RESID 38 (P): HA 4.117 4.117 4.147 -0.030 RESID 38 (P): C 178.320 178.320 178.352 -0.032 RESID 38 (P): CA 66.260 66.260 65.348 0.912 RESID 38 (P): CB 32.890 32.890 31.898 0.992 RESID 39 (D): N 113.380 113.380 117.901 -4.521 RESID 39 (D): HA 4.430 4.430 4.289 0.141 RESID 39 (D): C 177.090 177.090 178.049 -0.959 RESID 39 (D): CA 55.640 55.640 57.292 -1.652 RESID 39 (D): CB 39.540 39.540 40.426 -0.886 RESID 39 (D): H 8.550 8.550 8.665 -0.115 RESID 40 (Q): N 116.780 116.780 117.972 -1.192 RESID 40 (Q): HA 4.464 4.464 4.092 0.372 RESID 40 (Q): C 175.380 175.380 175.741 -0.361 RESID 40 (Q): CA 55.640 55.640 57.179 -1.539 RESID 40 (Q): CB 30.140 30.140 29.115 1.025 RESID 40 (Q): H 7.820 7.820 7.641 0.179 RESID 41 (Q): N 117.720 117.720 118.679 -0.959 RESID 41 (Q): HA 4.244 4.244 4.467 -0.223 RESID 41 (Q): C 176.300 176.300 174.447 1.853 RESID 41 (Q): CA 56.470 56.470 54.889 1.581 RESID 41 (Q): CB 31.650 31.650 29.147 2.503 RESID 41 (Q): H 7.480 7.480 7.354 0.126 RESID 42 (R): N 122.680 122.680 125.778 -3.098 RESID 42 (R): HA 4.500 4.500 4.467 0.033 RESID 42 (R): C 174.050 174.050 174.125 -0.075 RESID 42 (R): CA 55.050 55.050 55.404 -0.354 RESID 42 (R): CB 31.750 31.750 31.822 -0.072 RESID 42 (R): H 8.530 8.530 7.818 0.712 RESID 43 (L): N 124.040 124.040 127.316 -3.276 RESID 43 (L): C 175.290 175.290 175.365 -0.075 RESID 43 (L): CA 52.980 52.980 53.451 -0.471 RESID 43 (L): CB 45.790 45.790 44.339 1.451 RESID 43 (L): H 8.820 8.820 8.753 0.067 RESID 44 (I): N 121.920 121.920 121.675 0.245 RESID 44 (I): HA 4.992 4.992 5.264 -0.272 RESID 44 (I): C 176.060 176.060 173.442 2.618 RESID 44 (I): CA 58.980 58.980 59.143 -0.163 RESID 44 (I): CB 41.420 41.420 41.165 0.255 RESID 44 (I): H 9.030 9.030 8.057 0.973 RESID 45 (F): N 125.390 125.390 128.999 -3.609 RESID 45 (F): HA 5.045 5.045 5.107 -0.062 RESID 45 (F): C 174.470 174.470 174.424 0.046 RESID 45 (F): CA 57.020 57.020 57.149 -0.129 RESID 45 (F): CB 43.760 43.760 42.240 1.520 RESID 45 (F): H 8.830 8.830 8.144 0.686 RESID 46 (A): N 132.200 132.200 129.359 2.841 RESID 46 (A): HA 3.690 3.690 3.701 -0.011 RESID 46 (A): C 177.290 177.290 177.241 0.049 RESID 46 (A): CA 52.540 52.540 52.822 -0.282 RESID 46 (A): CB 16.570 16.570 16.762 -0.192 RESID 46 (A): H 8.810 8.810 8.725 0.085 RESID 47 (G): N 102.340 102.340 104.568 -2.228 RESID 47 (G): C 173.810 173.810 174.725 -0.915 RESID 47 (G): CA 45.350 45.350 45.475 -0.125 RESID 47 (G): H 8.130 8.130 8.440 -0.310 RESID 48 (K): N 121.570 121.570 121.251 0.319 RESID 48 (K): HA 4.622 4.622 4.348 0.274 RESID 48 (K): C 174.700 174.700 175.804 -1.104 RESID 48 (K): CA 54.550 54.550 55.477 -0.927 RESID 48 (K): CB 34.530 34.530 33.246 1.284 RESID 48 (K): H 7.980 7.980 7.621 0.359 RESID 49 (Q): N 122.410 122.410 125.796 -3.386 RESID 49 (Q): HA 4.560 4.560 4.242 0.318 RESID 49 (Q): C 175.670 175.670 175.629 0.041 RESID 49 (Q): CA 55.740 55.740 55.720 0.020 RESID 49 (Q): CB 29.000 29.000 29.082 -0.082 RESID 49 (Q): H 8.600 8.600 8.607 -0.007 RESID 50 (L): N 125.520 125.520 128.145 -2.625 RESID 50 (L): HA 4.090 4.090 4.122 -0.032 RESID 50 (L): C 176.660 176.660 176.285 0.375 RESID 50 (L): CA 54.240 54.240 54.850 -0.610 RESID 50 (L): CB 41.570 41.570 42.316 -0.746 RESID 50 (L): H 8.530 8.530 8.448 0.082 RESID 51 (E): N 122.940 122.940 122.996 -0.056 RESID 51 (E): HA 4.488 4.488 4.607 -0.119 RESID 51 (E): C 175.870 175.870 176.799 -0.929 RESID 51 (E): CA 55.960 55.960 55.015 0.945 RESID 51 (E): CB 31.570 31.570 31.995 -0.425 RESID 51 (E): H 8.400 8.400 8.977 -0.577 RESID 52 (D): N 120.030 120.030 127.191 -7.161 RESID 52 (D): HA 4.359 4.359 4.311 0.048 RESID 52 (D): C 177.330 177.330 178.014 -0.684 RESID 52 (D): CA 56.960 56.960 58.543 -1.583 RESID 52 (D): CB 40.850 40.850 40.582 0.268 RESID 52 (D): H 8.160 8.160 8.928 -0.768 RESID 53 (G): N 106.660 106.660 104.903 1.757 RESID 53 (G): C 174.870 174.870 174.444 0.426 RESID 53 (G): CA 45.170 45.170 44.972 0.198 RESID 53 (G): H 9.390 9.390 8.393 0.997 RESID 54 (R): N 119.050 119.050 121.492 -2.442 RESID 54 (R): HA 4.695 4.695 4.633 0.062 RESID 54 (R): C 175.350 175.350 175.015 0.335 RESID 54 (R): CA 54.390 54.390 55.002 -0.612 RESID 54 (R): CB 32.650 32.650 32.531 0.119 RESID 54 (R): H 7.460 7.460 7.845 -0.385 RESID 55 (T): N 108.400 108.400 111.405 -3.005 RESID 55 (T): HA 5.240 5.240 5.119 0.121 RESID 55 (T): C 176.560 176.560 176.538 0.022 RESID 55 (T): CA 59.690 59.690 59.838 -0.148 RESID 55 (T): CB 72.260 72.260 71.707 0.553 RESID 55 (T): H 8.730 8.730 8.717 0.013 RESID 56 (L): N 117.920 117.920 121.004 -3.084 RESID 56 (L): HA 4.060 4.060 3.933 0.127 RESID 56 (L): C 180.810 180.810 179.045 1.765 RESID 56 (L): CA 58.710 58.710 58.516 0.194 RESID 56 (L): CB 40.370 40.370 41.290 -0.920 RESID 56 (L): H 8.140 8.140 8.367 -0.227 RESID 57 (S): N 113.330 113.330 113.697 -0.367 RESID 57 (S): HA 4.370 4.370 4.311 0.059 RESID 57 (S): C 178.310 178.310 177.235 1.075 RESID 57 (S): CA 61.080 61.080 60.560 0.520 RESID 57 (S): CB 62.530 62.530 62.212 0.318 RESID 57 (S): H 8.470 8.470 7.906 0.564 RESID 58 (D): N 124.190 124.190 125.048 -0.858 RESID 58 (D): HA 4.296 4.296 4.233 0.063 RESID 58 (D): C 177.400 177.400 177.381 0.019 RESID 58 (D): CA 57.180 57.180 57.149 0.031 RESID 58 (D): CB 40.100 40.100 40.122 -0.022 RESID 58 (D): H 7.930 7.930 7.750 0.180 RESID 59 (Y): N 115.510 115.510 115.157 0.353 RESID 59 (Y): HA 4.670 4.670 4.612 0.058 RESID 59 (Y): C 174.700 174.700 175.629 -0.929 RESID 59 (Y): CA 58.250 58.250 57.845 0.405 RESID 59 (Y): CB 40.070 40.070 38.404 1.666 RESID 59 (Y): H 7.250 7.250 7.303 -0.053 RESID 60 (N): N 115.900 115.900 116.228 -0.328 RESID 60 (N): HA 4.355 4.355 4.361 -0.006 RESID 60 (N): C 174.340 174.340 174.445 -0.105 RESID 60 (N): CA 54.120 54.120 53.951 0.169 RESID 60 (N): CB 37.410 37.410 37.348 0.062 RESID 60 (N): H 8.150 8.150 7.813 0.337 RESID 61 (I): N 118.600 118.600 119.121 -0.521 RESID 61 (I): HA 3.393 3.393 3.884 -0.491 RESID 61 (I): C 174.610 174.610 174.984 -0.374 RESID 61 (I): CA 62.420 62.420 62.506 -0.086 RESID 61 (I): CB 36.740 36.740 37.856 -1.116 RESID 61 (I): H 7.250 7.250 7.987 -0.737 RESID 62 (Q): N 124.740 124.740 124.531 0.209 RESID 62 (Q): HA 4.506 4.506 4.831 -0.325 RESID 62 (Q): C 175.970 175.970 175.267 0.703 RESID 62 (Q): CA 53.660 53.660 53.367 0.293 RESID 62 (Q): CB 31.650 31.650 32.059 -0.409 RESID 62 (Q): H 7.610 7.610 7.888 -0.278 RESID 63 (K): N 120.300 120.300 121.596 -1.296 RESID 63 (K): HA 4.001 4.001 3.856 0.145 RESID 63 (K): C 175.810 175.810 176.620 -0.810 RESID 63 (K): CA 57.790 57.790 57.935 -0.145 RESID 63 (K): CB 32.650 32.650 31.786 0.864 RESID 63 (K): H 8.490 8.490 8.631 -0.141 RESID 64 (E): N 113.950 113.950 119.594 -5.644 RESID 64 (E): HA 3.465 3.465 3.538 -0.073 RESID 64 (E): C 175.250 175.250 175.178 0.072 RESID 64 (E): CA 57.890 57.890 57.556 0.334 RESID 64 (E): CB 25.900 25.900 28.264 -2.364 RESID 64 (E): H 9.280 9.280 8.641 0.639 RESID 65 (S): N 114.730 114.730 114.040 0.690 RESID 65 (S): HA 4.640 4.640 4.618 0.022 RESID 65 (S): C 172.160 172.160 173.384 -1.224 RESID 65 (S): CA 60.890 60.890 58.750 2.140 RESID 65 (S): CB 64.910 64.910 65.332 -0.422 RESID 65 (S): H 7.670 7.670 7.391 0.279 RESID 66 (T): N 117.110 117.110 117.440 -0.330 RESID 66 (T): HA 5.270 5.270 5.090 0.180 RESID 66 (T): C 173.950 173.950 173.094 0.856 RESID 66 (T): CA 62.340 62.340 61.287 1.053 RESID 66 (T): CB 70.080 70.080 70.922 -0.842 RESID 66 (T): H 8.730 8.730 8.296 0.434 RESID 67 (L): N 127.110 127.110 125.187 1.923 RESID 67 (L): HA 5.060 5.060 4.470 0.590 RESID 67 (L): C 175.770 175.770 175.580 0.190 RESID 67 (L): CA 53.900 53.900 53.130 0.770 RESID 67 (L): CB 44.260 44.260 43.590 0.670 RESID 67 (L): H 9.410 9.410 7.989 1.421 RESID 68 (H): N 118.380 118.380 120.635 -2.255 RESID 68 (H): HA 5.240 5.240 5.031 0.209 RESID 68 (H): C 173.150 173.150 174.586 -1.436 RESID 68 (H): CA 55.000 55.000 55.103 -0.103 RESID 68 (H): CB 30.530 30.530 29.503 1.027 RESID 68 (H): H 9.230 9.230 8.103 1.127 RESID 69 (L): N 124.460 124.460 128.129 -3.669 RESID 69 (L): HA 5.190 5.190 4.821 0.369 RESID 69 (L): C 175.270 175.270 175.470 -0.200 RESID 69 (L): CA 53.890 53.890 53.904 -0.014 RESID 69 (L): CB 44.380 44.380 43.426 0.954 RESID 69 (L): H 8.340 8.340 7.962 0.378 RESID 70 (V): N 126.940 126.940 124.767 2.173 RESID 70 (V): HA 4.350 4.350 4.527 -0.177 RESID 70 (V): C 174.000 174.000 174.029 -0.029 RESID 70 (V): CA 60.800 60.800 60.322 0.478 RESID 70 (V): CB 34.910 34.910 34.216 0.694 RESID 70 (V): H 9.200 9.200 7.880 1.320 RESID 71 (L): N 123.130 123.130 127.460 -4.330 RESID 71 (L): HA 5.060 5.060 4.712 0.348 RESID 71 (L): C 177.830 177.830 177.461 0.369 RESID 71 (L): CA 53.940 53.940 53.650 0.290 RESID 71 (L): CB 42.850 42.850 42.906 -0.056 RESID 71 (L): H 8.120 8.120 8.574 -0.454 RESID 72 (R): N 123.490 123.490 124.398 -0.908 RESID 72 (R): HA 4.301 4.301 4.289 0.012 RESID 72 (R): C 175.350 175.350 175.706 -0.356 RESID 72 (R): CA 55.610 55.610 56.926 -1.316 RESID 72 (R): CB 31.350 31.350 28.978 2.372 RESID 72 (R): H 8.580 8.580 8.251 0.329 N HA C CA CB H RESID 3 (I): -1.771 0.196 -1.165 0.071 0.771 0.492 RESID 4 (F): -1.130 0.388 -0.020 0.157 -0.054 0.709 RESID 5 (V): -1.301 -0.140 -0.021 -0.464 0.457 0.698 RESID 6 (K): -2.436 0.003 -0.091 -0.181 1.436 0.066 RESID 7 (T): -4.604 0.477 0.663 -1.234 0.677 -0.134 RESID 8 (L): -0.147 0.099 1.333 -0.186 0.218 0.330 RESID 9 (T): -2.897 -0.037 0.298 0.441 0.311 -0.167 RESID 10 (G): -2.199 ----- -0.479 0.135 ----- -0.457 RESID 11 (K): 1.273 -0.094 0.749 0.295 -0.140 -0.520 RESID 12 (T): 4.556 -0.132 -0.074 0.762 0.166 0.280 RESID 13 (I): 3.428 -0.182 -0.332 0.648 0.808 0.416 RESID 14 (T): -0.968 0.302 -0.206 -1.040 0.474 0.222 RESID 15 (L): -2.902 0.065 -0.509 -1.013 2.366 0.636 RESID 16 (E): -0.312 0.380 0.233 -0.303 -2.083 -0.531 RESID 17 (V): -4.191 0.104 -0.708 -1.187 0.793 0.772 RESID 18 (E): -1.628 0.329 0.446 -0.298 0.007 -0.033 RESID 19 (P): ----- -0.181 -2.077 0.084 -0.078 ----- RESID 20 (S): -5.468 0.008 0.480 -0.501 0.548 -0.833 RESID 21 (D): -1.755 0.087 0.096 0.177 -0.428 0.156 RESID 22 (T): -3.954 0.307 0.737 -2.106 0.822 -0.294 RESID 23 (I): -1.267 -0.183 1.312 0.432 -2.020 -0.219 RESID 24 (E): -0.232 0.010 0.009 0.387 -1.363 1.225 RESID 25 (N): 2.186 0.053 0.438 0.082 0.070 0.252 RESID 26 (V): 3.997 -0.069 -0.242 1.391 -0.186 0.116 RESID 27 (K): -1.154 0.327 1.391 -0.079 1.493 0.890 RESID 28 (A): 2.769 0.094 1.240 0.330 -0.669 -0.401 RESID 29 (K): 0.481 0.156 1.152 0.419 0.945 0.380 RESID 30 (I): 0.855 -0.162 0.827 1.373 -0.103 -0.049 RESID 31 (Q): 2.892 -0.183 0.894 0.663 -0.610 0.174 RESID 32 (D): 1.486 -0.041 -0.469 0.323 -0.226 0.233 RESID 33 (K): -3.633 0.112 -0.476 0.051 0.443 -0.044 RESID 34 (E): -1.719 0.164 1.492 -0.898 1.241 0.636 RESID 35 (G): 0.279 ----- -0.378 0.566 ----- 0.659 RESID 36 (I): -0.262 0.054 -0.690 -0.056 2.335 -1.465 RESID 37 (P): ----- 0.185 0.773 -0.989 0.351 ----- RESID 38 (P): ----- -0.030 -0.032 0.912 0.992 ----- RESID 39 (D): -4.521 0.141 -0.959 -1.652 -0.886 -0.115 RESID 40 (Q): -1.192 0.372 -0.361 -1.539 1.025 0.179 RESID 41 (Q): -0.959 -0.223 1.853 1.581 2.503 0.126 RESID 42 (R): -3.098 0.033 -0.075 -0.354 -0.072 0.712 RESID 43 (L): -3.276 ----- -0.075 -0.471 1.451 0.067 RESID 44 (I): 0.245 -0.272 2.618 -0.163 0.255 0.973 RESID 45 (F): -3.609 -0.062 0.046 -0.129 1.520 0.686 RESID 46 (A): 2.841 -0.011 0.049 -0.282 -0.192 0.085 RESID 47 (G): -2.228 ----- -0.915 -0.125 ----- -0.310 RESID 48 (K): 0.319 0.274 -1.104 -0.927 1.284 0.359 RESID 49 (Q): -3.386 0.318 0.041 0.020 -0.082 -0.007 RESID 50 (L): -2.625 -0.032 0.375 -0.610 -0.746 0.082 RESID 51 (E): -0.056 -0.119 -0.929 0.945 -0.425 -0.577 RESID 52 (D): -7.161 0.048 -0.684 -1.583 0.268 -0.768 RESID 53 (G): 1.757 ----- 0.426 0.198 ----- 0.997 RESID 54 (R): -2.442 0.062 0.335 -0.612 0.119 -0.385 RESID 55 (T): -3.005 0.121 0.022 -0.148 0.553 0.013 RESID 56 (L): -3.084 0.127 1.765 0.194 -0.920 -0.227 RESID 57 (S): -0.367 0.059 1.075 0.520 0.318 0.564 RESID 58 (D): -0.858 0.063 0.019 0.031 -0.022 0.180 RESID 59 (Y): 0.353 0.058 -0.929 0.405 1.666 -0.053 RESID 60 (N): -0.328 -0.006 -0.105 0.169 0.062 0.337 RESID 61 (I): -0.521 -0.491 -0.374 -0.086 -1.116 -0.737 RESID 62 (Q): 0.209 -0.325 0.703 0.293 -0.409 -0.278 RESID 63 (K): -1.296 0.145 -0.810 -0.145 0.864 -0.141 RESID 64 (E): -5.644 -0.073 0.072 0.334 -2.364 0.639 RESID 65 (S): 0.690 0.022 -1.224 2.140 -0.422 0.279 RESID 66 (T): -0.330 0.180 0.856 1.053 -0.842 0.434 RESID 67 (L): 1.923 0.590 0.190 0.770 0.670 1.421 RESID 68 (H): -2.255 0.209 -1.436 -0.103 1.027 1.127 RESID 69 (L): -3.669 0.369 -0.200 -0.014 0.954 0.378 RESID 70 (V): 2.173 -0.177 -0.029 0.478 0.694 1.320 RESID 71 (L): -4.330 0.348 0.369 0.290 -0.056 -0.454 RESID 72 (R): -0.908 0.012 -0.356 -1.316 2.372 0.329 DATA CS_STAT_INFO N RMS: 2.620 ppm Count: 68 Average Difference: 1.059 +/- 2.415 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 74 Average Difference: -0.096 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.848 ppm Count: 71 Average Difference: -0.116 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 0.772 ppm Count: 71 Average Difference: 0.035 +/- 0.777 ppm DATA CS_STAT_INFO CB RMS: 1.030 ppm Count: 67 Average Difference: -0.290 +/- 0.996 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 68 Average Difference: -0.176 +/- 0.544 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.147 4.073 RESID 2 (Q): HA 5.249 5.249 5.197 0.052 RESID 2 (Q): C 175.920 175.920 174.168 1.752 RESID 2 (Q): CA 55.080 55.080 55.189 -0.109 RESID 2 (Q): CB 30.760 30.760 32.586 -1.826 RESID 2 (Q): H 8.900 8.900 8.338 0.562 RESID 3 (I): N 115.340 115.340 117.315 -1.975 RESID 3 (I): HA 4.213 4.213 4.326 -0.113 RESID 3 (I): C 172.450 172.450 173.058 -0.608 RESID 3 (I): CA 59.570 59.570 59.681 -0.111 RESID 3 (I): CB 42.210 42.210 41.699 0.511 RESID 3 (I): H 8.320 8.320 8.174 0.146 RESID 4 (F): N 118.110 118.110 120.100 -1.990 RESID 4 (F): HA 5.630 5.630 5.087 0.543 RESID 4 (F): C 175.320 175.320 175.375 -0.055 RESID 4 (F): CA 55.210 55.210 55.239 -0.029 RESID 4 (F): CB 41.480 41.480 40.948 0.532 RESID 4 (F): H 8.610 8.610 8.170 0.440 RESID 5 (V): N 121.000 121.000 122.652 -1.652 RESID 5 (V): HA 4.725 4.725 5.068 -0.343 RESID 5 (V): C 174.870 174.870 174.798 0.072 RESID 5 (V): CA 60.620 60.620 60.903 -0.283 RESID 5 (V): CB 34.230 34.230 34.580 -0.350 RESID 5 (V): H 9.300 9.300 8.620 0.680 RESID 6 (K): N 127.520 127.520 127.570 -0.050 RESID 6 (K): HA 5.367 5.367 4.978 0.389 RESID 6 (K): C 177.140 177.140 176.135 1.005 RESID 6 (K): CA 54.520 54.520 54.664 -0.144 RESID 6 (K): CB 35.050 35.050 33.934 1.116 RESID 6 (K): H 8.820 8.820 9.064 -0.244 RESID 7 (T): N 115.400 115.400 114.643 0.757 RESID 7 (T): HA 4.970 4.970 4.460 0.510 RESID 7 (T): C 176.910 176.910 176.846 0.064 RESID 7 (T): CA 60.470 60.470 59.809 0.661 RESID 7 (T): CB 70.630 70.630 70.498 0.132 RESID 7 (T): H 8.730 8.730 8.040 0.690 RESID 8 (L): N 121.330 121.330 120.762 0.568 RESID 8 (L): HA 4.310 4.310 4.050 0.260 RESID 8 (L): C 178.800 178.800 177.800 1.000 RESID 8 (L): CA 57.580 57.580 57.347 0.233 RESID 8 (L): CB 41.970 41.970 41.070 0.900 RESID 8 (L): H 9.100 9.100 8.832 0.268 RESID 9 (T): N 105.590 105.590 107.807 -2.217 RESID 9 (T): HA 4.428 4.428 4.433 -0.005 RESID 9 (T): C 175.520 175.520 175.396 0.124 RESID 9 (T): CA 61.400 61.400 60.956 0.444 RESID 9 (T): CB 69.140 69.140 68.833 0.307 RESID 9 (T): H 7.630 7.630 7.434 0.196 RESID 10 (G): N 108.890 108.890 110.335 -1.445 RESID 10 (G): C 174.070 174.070 174.584 -0.514 RESID 10 (G): CA 45.460 45.460 45.771 -0.311 RESID 10 (G): H 7.810 7.810 8.049 -0.239 RESID 11 (K): N 121.600 121.600 120.598 1.002 RESID 11 (K): HA 4.361 4.361 4.433 -0.072 RESID 11 (K): C 175.940 175.940 175.319 0.621 RESID 11 (K): CA 56.280 56.280 55.621 0.659 RESID 11 (K): CB 33.200 33.200 33.464 -0.264 RESID 11 (K): H 7.280 7.280 7.658 -0.378 RESID 12 (T): N 120.440 120.440 120.394 0.046 RESID 12 (T): HA 5.046 5.046 5.067 -0.021 RESID 12 (T): C 174.320 174.320 174.415 -0.095 RESID 12 (T): CA 62.390 62.390 61.497 0.893 RESID 12 (T): CB 69.910 69.910 69.053 0.857 RESID 12 (T): H 8.650 8.650 8.308 0.342 RESID 13 (I): N 127.110 127.110 124.313 2.797 RESID 13 (I): HA 4.544 4.544 4.620 -0.076 RESID 13 (I): C 175.220 175.220 174.721 0.499 RESID 13 (I): CA 59.980 59.980 59.367 0.613 RESID 13 (I): CB 40.950 40.950 40.624 0.326 RESID 13 (I): H 9.450 9.450 8.847 0.603 RESID 14 (T): N 121.520 121.520 119.541 1.979 RESID 14 (T): HA 4.964 4.964 4.882 0.082 RESID 14 (T): C 173.790 173.790 173.708 0.082 RESID 14 (T): CA 61.940 61.940 61.966 -0.026 RESID 14 (T): CB 69.650 69.650 70.272 -0.622 RESID 14 (T): H 8.710 8.710 8.453 0.257 RESID 15 (L): N 124.800 124.800 125.610 -0.810 RESID 15 (L): HA 4.780 4.780 4.818 -0.038 RESID 15 (L): C 174.670 174.670 175.015 -0.345 RESID 15 (L): CA 52.830 52.830 54.012 -1.182 RESID 15 (L): CB 47.070 47.070 44.454 2.616 RESID 15 (L): H 8.710 8.710 8.440 0.270 RESID 16 (E): N 122.160 122.160 124.200 -2.040 RESID 16 (E): HA 4.917 4.917 4.824 0.093 RESID 16 (E): C 175.860 175.860 176.049 -0.189 RESID 16 (E): CA 54.820 54.820 55.460 -0.640 RESID 16 (E): CB 29.450 29.450 30.153 -0.703 RESID 16 (E): H 8.140 8.140 8.523 -0.383 RESID 17 (V): N 117.210 117.210 119.570 -2.360 RESID 17 (V): HA 4.714 4.714 4.466 0.248 RESID 17 (V): C 174.160 174.160 174.727 -0.567 RESID 17 (V): CA 58.430 58.430 59.334 -0.904 RESID 17 (V): CB 36.400 36.400 35.045 1.355 RESID 17 (V): H 8.900 8.900 7.934 0.966 RESID 18 (E): N 118.990 118.990 120.887 -1.897 RESID 18 (E): HA 5.079 5.079 4.888 0.191 RESID 18 (E): C 176.160 176.160 175.471 0.689 RESID 18 (E): CA 52.720 52.720 52.715 0.005 RESID 18 (E): CB 30.310 30.310 30.732 -0.422 RESID 18 (E): H 8.640 8.640 8.267 0.373 RESID 19 (P): HA 4.141 4.141 4.404 -0.263 RESID 19 (P): C 175.310 175.310 177.513 -2.203 RESID 19 (P): CA 65.470 65.470 64.939 0.531 RESID 19 (P): CB 31.950 31.950 31.968 -0.018 RESID 20 (S): N 103.400 103.400 110.204 -6.804 RESID 20 (S): HA 4.370 4.370 4.346 0.024 RESID 20 (S): C 174.660 174.660 174.286 0.374 RESID 20 (S): CA 57.400 57.400 58.593 -1.193 RESID 20 (S): CB 63.370 63.370 62.553 0.816 RESID 20 (S): H 7.040 7.040 7.938 -0.898 RESID 21 (D): N 123.480 123.480 124.304 -0.824 RESID 21 (D): HA 4.695 4.695 4.798 -0.103 RESID 21 (D): C 176.360 176.360 175.671 0.689 RESID 21 (D): CA 55.700 55.700 54.875 0.825 RESID 21 (D): CB 40.800 40.800 42.318 -1.518 RESID 21 (D): H 8.030 8.030 7.697 0.333 RESID 22 (T): N 108.800 108.800 112.888 -4.088 RESID 22 (T): HA 4.920 4.920 4.692 0.228 RESID 22 (T): C 176.750 176.750 176.036 0.714 RESID 22 (T): CA 59.690 59.690 61.160 -1.470 RESID 22 (T): CB 71.200 71.200 70.193 1.007 RESID 22 (T): H 7.900 7.900 8.361 -0.461 RESID 23 (I): N 121.190 121.190 122.833 -1.643 RESID 23 (I): HA 3.657 3.657 3.685 -0.028 RESID 23 (I): C 179.040 179.040 177.557 1.483 RESID 23 (I): CA 62.260 62.260 63.507 -1.247 RESID 23 (I): CB 34.350 34.350 36.537 -2.187 RESID 23 (I): H 8.560 8.560 9.047 -0.487 RESID 24 (E): N 120.830 120.830 119.807 1.023 RESID 24 (E): HA 3.917 3.917 4.029 -0.112 RESID 24 (E): C 178.640 178.640 178.749 -0.109 RESID 24 (E): CA 60.220 60.220 59.827 0.393 RESID 24 (E): CB 28.280 28.280 29.436 -1.156 RESID 24 (E): H 9.760 9.760 7.881 1.879 RESID 25 (N): N 120.570 120.570 117.581 2.989 RESID 25 (N): HA 4.525 4.525 4.568 -0.043 RESID 25 (N): C 178.380 178.380 178.025 0.355 RESID 25 (N): CA 56.060 56.060 55.541 0.519 RESID 25 (N): CB 38.450 38.450 38.317 0.133 RESID 25 (N): H 7.920 7.920 7.555 0.365 RESID 26 (V): N 121.710 121.710 120.373 1.337 RESID 26 (V): HA 3.397 3.397 3.673 -0.276 RESID 26 (V): C 177.950 177.950 177.745 0.205 RESID 26 (V): CA 67.660 67.660 66.301 1.359 RESID 26 (V): CB 30.840 30.840 31.115 -0.275 RESID 26 (V): H 8.070 8.070 8.383 -0.313 RESID 27 (K): N 118.860 118.860 119.565 -0.705 RESID 27 (K): HA 4.580 4.580 4.286 0.294 RESID 27 (K): C 180.550 180.550 179.026 1.524 RESID 27 (K): CA 59.250 59.250 59.295 -0.045 RESID 27 (K): CB 33.730 33.730 32.118 1.612 RESID 27 (K): H 8.560 8.560 7.938 0.622 RESID 28 (A): N 123.440 123.440 122.259 1.181 RESID 28 (A): HA 4.160 4.160 3.956 0.204 RESID 28 (A): C 180.300 180.300 179.040 1.260 RESID 28 (A): CA 55.370 55.370 55.763 -0.393 RESID 28 (A): CB 17.710 17.710 18.465 -0.755 RESID 28 (A): H 8.060 8.060 7.932 0.128 RESID 29 (K): N 119.940 119.940 117.774 2.166 RESID 29 (K): HA 4.207 4.207 4.146 0.061 RESID 29 (K): C 180.320 180.320 178.819 1.501 RESID 29 (K): CA 59.650 59.650 58.888 0.762 RESID 29 (K): CB 33.290 33.290 32.306 0.984 RESID 29 (K): H 7.850 7.850 7.283 0.567 RESID 30 (I): N 121.080 121.080 120.736 0.344 RESID 30 (I): HA 3.507 3.507 3.647 -0.140 RESID 30 (I): C 178.310 178.310 177.382 0.928 RESID 30 (I): CA 66.150 66.150 65.233 0.917 RESID 30 (I): CB 36.800 36.800 37.648 -0.848 RESID 30 (I): H 8.280 8.280 8.017 0.263 RESID 31 (Q): N 123.490 123.490 120.056 3.434 RESID 31 (Q): HA 3.829 3.829 4.075 -0.246 RESID 31 (Q): C 178.890 178.890 178.407 0.483 RESID 31 (Q): CA 60.000 60.000 59.036 0.964 RESID 31 (Q): CB 27.720 27.720 28.489 -0.769 RESID 31 (Q): H 8.580 8.580 8.034 0.546 RESID 32 (D): N 119.360 119.360 119.446 -0.086 RESID 32 (D): HA 4.354 4.354 4.414 -0.060 RESID 32 (D): C 177.250 177.250 177.809 -0.559 RESID 32 (D): CA 57.190 57.190 56.762 0.428 RESID 32 (D): CB 40.580 40.580 40.781 -0.201 RESID 32 (D): H 8.010 8.010 7.843 0.167 RESID 33 (K): N 115.130 115.130 117.823 -2.693 RESID 33 (K): HA 4.337 4.337 4.377 -0.040 RESID 33 (K): C 177.870 177.870 178.348 -0.478 RESID 33 (K): CA 58.050 58.050 57.761 0.289 RESID 33 (K): CB 34.170 34.170 33.876 0.294 RESID 33 (K): H 7.430 7.430 7.536 -0.106 RESID 34 (E): N 113.870 113.870 117.290 -3.420 RESID 34 (E): HA 4.625 4.625 4.421 0.204 RESID 34 (E): C 177.840 177.840 177.309 0.531 RESID 34 (E): CA 55.170 55.170 56.376 -1.206 RESID 34 (E): CB 32.660 32.660 30.813 1.847 RESID 34 (E): H 8.740 8.740 7.846 0.894 RESID 35 (G): N 108.650 108.650 109.068 -0.418 RESID 35 (G): C 173.960 173.960 174.454 -0.494 RESID 35 (G): CA 46.080 46.080 45.642 0.438 RESID 35 (G): H 8.530 8.530 8.346 0.184 RESID 36 (I): N 119.880 119.880 117.578 2.302 RESID 36 (I): HA 4.445 4.445 4.510 -0.065 RESID 36 (I): C 173.590 173.590 173.966 -0.376 RESID 36 (I): CA 57.750 57.750 57.608 0.143 RESID 36 (I): CB 40.580 40.580 37.947 2.632 RESID 36 (I): H 6.150 6.150 7.455 -1.305 RESID 37 (P): HA 4.634 4.634 4.863 -0.229 RESID 37 (P): C 176.940 176.940 176.999 -0.059 RESID 37 (P): CA 61.660 61.660 61.445 0.215 RESID 37 (P): CB 31.850 31.850 31.012 0.838 RESID 38 (P): HA 4.117 4.117 4.199 -0.082 RESID 38 (P): C 178.320 178.320 177.261 1.059 RESID 38 (P): CA 66.260 66.260 65.499 0.761 RESID 38 (P): CB 32.890 32.890 31.757 1.133 RESID 39 (D): N 113.380 113.380 114.839 -1.459 RESID 39 (D): HA 4.430 4.430 4.488 -0.058 RESID 39 (D): C 177.090 177.090 178.327 -1.237 RESID 39 (D): CA 55.640 55.640 55.352 0.288 RESID 39 (D): CB 39.540 39.540 40.386 -0.846 RESID 39 (D): H 8.550 8.550 8.460 0.090 RESID 40 (Q): N 116.780 116.780 118.005 -1.225 RESID 40 (Q): HA 4.464 4.464 4.236 0.228 RESID 40 (Q): C 175.380 175.380 175.926 -0.546 RESID 40 (Q): CA 55.640 55.640 57.809 -2.169 RESID 40 (Q): CB 30.140 30.140 29.675 0.465 RESID 40 (Q): H 7.820 7.820 7.634 0.186 RESID 41 (Q): N 117.720 117.720 117.943 -0.223 RESID 41 (Q): HA 4.244 4.244 4.714 -0.470 RESID 41 (Q): C 176.300 176.300 175.542 0.758 RESID 41 (Q): CA 56.470 56.470 55.932 0.538 RESID 41 (Q): CB 31.650 31.650 30.344 1.306 RESID 41 (Q): H 7.480 7.480 7.185 0.295 RESID 42 (R): N 122.680 122.680 120.513 2.167 RESID 42 (R): HA 4.500 4.500 4.715 -0.215 RESID 42 (R): C 174.050 174.050 174.395 -0.345 RESID 42 (R): CA 55.050 55.050 53.363 1.687 RESID 42 (R): CB 31.750 31.750 33.571 -1.821 RESID 42 (R): H 8.530 8.530 8.567 -0.037 RESID 43 (L): N 124.040 124.040 124.388 -0.348 RESID 43 (L): C 175.290 175.290 174.711 0.579 RESID 43 (L): CA 52.980 52.980 54.171 -1.191 RESID 43 (L): CB 45.790 45.790 43.190 2.600 RESID 43 (L): H 8.820 8.820 8.870 -0.050 RESID 44 (I): N 121.920 121.920 122.229 -0.309 RESID 44 (I): HA 4.992 4.992 4.986 0.006 RESID 44 (I): C 176.060 176.060 174.639 1.421 RESID 44 (I): CA 58.980 58.980 60.231 -1.251 RESID 44 (I): CB 41.420 41.420 41.817 -0.397 RESID 44 (I): H 9.030 9.030 7.938 1.092 RESID 45 (F): N 125.390 125.390 127.092 -1.702 RESID 45 (F): HA 5.045 5.045 4.963 0.082 RESID 45 (F): C 174.470 174.470 174.074 0.396 RESID 45 (F): CA 57.020 57.020 56.654 0.366 RESID 45 (F): CB 43.760 43.760 42.762 0.998 RESID 45 (F): H 8.830 8.830 9.155 -0.325 RESID 46 (A): N 132.200 132.200 130.954 1.246 RESID 46 (A): HA 3.690 3.690 3.701 -0.011 RESID 46 (A): C 177.290 177.290 177.513 -0.223 RESID 46 (A): CA 52.540 52.540 52.513 0.027 RESID 46 (A): CB 16.570 16.570 16.472 0.098 RESID 46 (A): H 8.810 8.810 8.732 0.078 RESID 47 (G): N 102.340 102.340 105.140 -2.800 RESID 47 (G): C 173.810 173.810 174.277 -0.467 RESID 47 (G): CA 45.350 45.350 45.293 0.057 RESID 47 (G): H 8.130 8.130 8.552 -0.422 RESID 48 (K): N 121.570 121.570 120.287 1.283 RESID 48 (K): HA 4.622 4.622 4.591 0.031 RESID 48 (K): C 174.700 174.700 175.219 -0.519 RESID 48 (K): CA 54.550 54.550 55.020 -0.470 RESID 48 (K): CB 34.530 34.530 35.158 -0.628 RESID 48 (K): H 7.980 7.980 7.817 0.163 RESID 49 (Q): N 122.410 122.410 122.824 -0.414 RESID 49 (Q): HA 4.560 4.560 4.596 -0.036 RESID 49 (Q): C 175.670 175.670 175.775 -0.105 RESID 49 (Q): CA 55.740 55.740 55.894 -0.154 RESID 49 (Q): CB 29.000 29.000 29.967 -0.967 RESID 49 (Q): H 8.600 8.600 8.602 -0.002 RESID 50 (L): N 125.520 125.520 126.690 -1.170 RESID 50 (L): HA 4.090 4.090 4.081 0.009 RESID 50 (L): C 176.660 176.660 175.938 0.722 RESID 50 (L): CA 54.240 54.240 53.784 0.456 RESID 50 (L): CB 41.570 41.570 40.736 0.834 RESID 50 (L): H 8.530 8.530 8.868 -0.338 RESID 51 (E): N 122.940 122.940 124.595 -1.655 RESID 51 (E): HA 4.488 4.488 4.303 0.185 RESID 51 (E): C 175.870 175.870 177.075 -1.205 RESID 51 (E): CA 55.960 55.960 55.385 0.575 RESID 51 (E): CB 31.570 31.570 30.782 0.788 RESID 51 (E): H 8.400 8.400 8.408 -0.008 RESID 52 (D): N 120.030 120.030 121.484 -1.454 RESID 52 (D): HA 4.359 4.359 4.624 -0.265 RESID 52 (D): C 177.330 177.330 177.146 0.184 RESID 52 (D): CA 56.960 56.960 56.224 0.736 RESID 52 (D): CB 40.850 40.850 41.007 -0.157 RESID 52 (D): H 8.160 8.160 8.820 -0.660 RESID 53 (G): N 106.660 106.660 106.295 0.365 RESID 53 (G): C 174.870 174.870 174.170 0.700 RESID 53 (G): CA 45.170 45.170 45.240 -0.070 RESID 53 (G): H 9.390 9.390 8.694 0.696 RESID 54 (R): N 119.050 119.050 119.432 -0.382 RESID 54 (R): HA 4.695 4.695 4.521 0.174 RESID 54 (R): C 175.350 175.350 175.121 0.229 RESID 54 (R): CA 54.390 54.390 53.995 0.395 RESID 54 (R): CB 32.650 32.650 32.941 -0.291 RESID 54 (R): H 7.460 7.460 7.214 0.246 RESID 55 (T): N 108.400 108.400 111.824 -3.424 RESID 55 (T): HA 5.240 5.240 5.210 0.030 RESID 55 (T): C 176.560 176.560 176.169 0.391 RESID 55 (T): CA 59.690 59.690 59.852 -0.162 RESID 55 (T): CB 72.260 72.260 71.761 0.499 RESID 55 (T): H 8.730 8.730 8.445 0.285 RESID 56 (L): N 117.920 117.920 121.052 -3.132 RESID 56 (L): HA 4.060 4.060 3.941 0.119 RESID 56 (L): C 180.810 180.810 178.818 1.992 RESID 56 (L): CA 58.710 58.710 58.505 0.205 RESID 56 (L): CB 40.370 40.370 41.383 -1.013 RESID 56 (L): H 8.140 8.140 8.215 -0.075 RESID 57 (S): N 113.330 113.330 113.961 -0.631 RESID 57 (S): HA 4.370 4.370 4.240 0.130 RESID 57 (S): C 178.310 178.310 176.676 1.634 RESID 57 (S): CA 61.080 61.080 61.716 -0.636 RESID 57 (S): CB 62.530 62.530 62.874 -0.345 RESID 57 (S): H 8.470 8.470 7.957 0.513 RESID 58 (D): N 124.190 124.190 122.878 1.312 RESID 58 (D): HA 4.296 4.296 4.371 -0.075 RESID 58 (D): C 177.400 177.400 177.334 0.066 RESID 58 (D): CA 57.180 57.180 56.607 0.573 RESID 58 (D): CB 40.100 40.100 40.541 -0.442 RESID 58 (D): H 7.930 7.930 7.728 0.202 RESID 59 (Y): N 115.510 115.510 115.818 -0.308 RESID 59 (Y): HA 4.670 4.670 4.631 0.039 RESID 59 (Y): C 174.700 174.700 174.737 -0.037 RESID 59 (Y): CA 58.250 58.250 57.215 1.035 RESID 59 (Y): CB 40.070 40.070 39.009 1.061 RESID 59 (Y): H 7.250 7.250 7.382 -0.132 RESID 60 (N): N 115.900 115.900 119.241 -3.341 RESID 60 (N): HA 4.355 4.355 4.373 -0.018 RESID 60 (N): C 174.340 174.340 174.631 -0.291 RESID 60 (N): CA 54.120 54.120 54.121 -0.001 RESID 60 (N): CB 37.410 37.410 37.180 0.230 RESID 60 (N): H 8.150 8.150 7.651 0.499 RESID 61 (I): N 118.600 118.600 120.585 -1.985 RESID 61 (I): HA 3.393 3.393 4.033 -0.640 RESID 61 (I): C 174.610 174.610 174.591 0.019 RESID 61 (I): CA 62.420 62.420 60.973 1.447 RESID 61 (I): CB 36.740 36.740 38.734 -1.994 RESID 61 (I): H 7.250 7.250 8.189 -0.939 RESID 62 (Q): N 124.740 124.740 123.859 0.881 RESID 62 (Q): HA 4.506 4.506 4.661 -0.155 RESID 62 (Q): C 175.970 175.970 175.093 0.877 RESID 62 (Q): CA 53.660 53.660 53.414 0.246 RESID 62 (Q): CB 31.650 31.650 30.932 0.718 RESID 62 (Q): H 7.610 7.610 8.136 -0.526 RESID 63 (K): N 120.300 120.300 120.376 -0.076 RESID 63 (K): HA 4.001 4.001 4.074 -0.073 RESID 63 (K): C 175.810 175.810 176.913 -1.103 RESID 63 (K): CA 57.790 57.790 57.627 0.163 RESID 63 (K): CB 32.650 32.650 31.090 1.560 RESID 63 (K): H 8.490 8.490 8.604 -0.114 RESID 64 (E): N 113.950 113.950 118.516 -4.566 RESID 64 (E): HA 3.465 3.465 3.105 0.360 RESID 64 (E): C 175.250 175.250 175.829 -0.579 RESID 64 (E): CA 57.890 57.890 57.818 0.072 RESID 64 (E): CB 25.900 25.900 28.300 -2.400 RESID 64 (E): H 9.280 9.280 8.810 0.470 RESID 65 (S): N 114.730 114.730 114.692 0.038 RESID 65 (S): HA 4.640 4.640 4.430 0.210 RESID 65 (S): C 172.160 172.160 174.243 -2.083 RESID 65 (S): CA 60.890 60.890 60.315 0.575 RESID 65 (S): CB 64.910 64.910 64.113 0.797 RESID 65 (S): H 7.670 7.670 7.843 -0.173 RESID 66 (T): N 117.110 117.110 122.712 -5.602 RESID 66 (T): HA 5.270 5.270 4.884 0.386 RESID 66 (T): C 173.950 173.950 174.501 -0.551 RESID 66 (T): CA 62.340 62.340 62.864 -0.524 RESID 66 (T): CB 70.080 70.080 69.345 0.735 RESID 66 (T): H 8.730 8.730 8.385 0.345 RESID 67 (L): N 127.110 127.110 127.307 -0.197 RESID 67 (L): HA 5.060 5.060 4.945 0.115 RESID 67 (L): C 175.770 175.770 175.452 0.318 RESID 67 (L): CA 53.900 53.900 54.008 -0.108 RESID 67 (L): CB 44.260 44.260 44.534 -0.274 RESID 67 (L): H 9.410 9.410 9.098 0.312 RESID 68 (H): N 118.380 118.380 121.813 -3.433 RESID 68 (H): HA 5.240 5.240 5.336 -0.096 RESID 68 (H): C 173.150 173.150 175.669 -2.519 RESID 68 (H): CA 55.000 55.000 53.527 1.473 RESID 68 (H): CB 30.530 30.530 30.341 0.189 RESID 68 (H): H 9.230 9.230 8.386 0.844 RESID 69 (L): N 124.460 124.460 125.824 -1.364 RESID 69 (L): HA 5.190 5.190 4.792 0.398 RESID 69 (L): C 175.270 175.270 175.043 0.227 RESID 69 (L): CA 53.890 53.890 55.618 -1.728 RESID 69 (L): CB 44.380 44.380 42.778 1.602 RESID 69 (L): H 8.340 8.340 7.943 0.397 RESID 70 (V): N 126.940 126.940 113.613 13.327 RESID 70 (V): HA 4.350 4.350 4.493 -0.143 RESID 70 (V): C 174.000 174.000 174.317 -0.317 RESID 70 (V): CA 60.800 60.800 59.491 1.309 RESID 70 (V): CB 34.910 34.910 35.314 -0.404 RESID 70 (V): H 9.200 9.200 8.893 0.307 RESID 71 (L): N 123.130 123.130 121.728 1.402 RESID 71 (L): HA 5.060 5.060 5.020 0.040 RESID 71 (L): C 177.830 177.830 177.471 0.359 RESID 71 (L): CA 53.940 53.940 53.210 0.730 RESID 71 (L): CB 42.850 42.850 41.887 0.963 RESID 71 (L): H 8.120 8.120 8.207 -0.087 RESID 72 (R): N 123.490 123.490 125.658 -2.168 RESID 72 (R): HA 4.301 4.301 4.205 0.096 RESID 72 (R): C 175.350 175.350 175.509 -0.159 RESID 72 (R): CA 55.610 55.610 56.847 -1.237 RESID 72 (R): CB 31.350 31.350 30.918 0.432 RESID 72 (R): H 8.580 8.580 8.163 0.417 N HA C CA CB H RESID 3 (I): -1.975 -0.113 -0.608 -0.111 0.511 0.146 RESID 4 (F): -1.990 0.543 -0.055 -0.029 0.532 0.440 RESID 5 (V): -1.652 -0.343 0.072 -0.283 -0.350 0.680 RESID 6 (K): -0.050 0.389 1.005 -0.144 1.116 -0.244 RESID 7 (T): 0.757 0.510 0.064 0.661 0.132 0.690 RESID 8 (L): 0.568 0.260 1.000 0.233 0.900 0.268 RESID 9 (T): -2.217 -0.005 0.124 0.444 0.307 0.196 RESID 10 (G): -1.445 ----- -0.514 -0.311 ----- -0.239 RESID 11 (K): 1.002 -0.072 0.621 0.659 -0.264 -0.378 RESID 12 (T): 0.046 -0.021 -0.095 0.893 0.857 0.342 RESID 13 (I): 2.797 -0.076 0.499 0.613 0.326 0.603 RESID 14 (T): 1.979 0.082 0.082 -0.026 -0.622 0.257 RESID 15 (L): -0.810 -0.038 -0.345 -1.182 2.616 0.270 RESID 16 (E): -2.040 0.093 -0.189 -0.640 -0.703 -0.383 RESID 17 (V): -2.360 0.248 -0.567 -0.904 1.355 0.966 RESID 18 (E): -1.897 0.191 0.689 0.005 -0.422 0.373 RESID 19 (P): ----- -0.263 -2.203 0.531 -0.018 ----- RESID 20 (S): -6.804 0.024 0.374 -1.193 0.816 -0.898 RESID 21 (D): -0.824 -0.103 0.689 0.825 -1.518 0.333 RESID 22 (T): -4.088 0.228 0.714 -1.470 1.007 -0.461 RESID 23 (I): -1.643 -0.028 1.483 -1.247 -2.187 -0.487 RESID 24 (E): 1.023 -0.112 -0.109 0.393 -1.156 1.879 RESID 25 (N): 2.989 -0.043 0.355 0.519 0.133 0.365 RESID 26 (V): 1.337 -0.276 0.205 1.359 -0.275 -0.313 RESID 27 (K): -0.705 0.294 1.524 -0.045 1.612 0.622 RESID 28 (A): 1.181 0.204 1.260 -0.393 -0.755 0.128 RESID 29 (K): 2.166 0.061 1.501 0.762 0.984 0.567 RESID 30 (I): 0.344 -0.140 0.928 0.917 -0.848 0.263 RESID 31 (Q): 3.434 -0.246 0.483 0.964 -0.769 0.546 RESID 32 (D): -0.086 -0.060 -0.559 0.428 -0.201 0.167 RESID 33 (K): -2.693 -0.040 -0.478 0.289 0.294 -0.106 RESID 34 (E): -3.420 0.204 0.531 -1.206 1.847 0.894 RESID 35 (G): -0.418 ----- -0.494 0.438 ----- 0.184 RESID 36 (I): 2.302 -0.065 -0.376 0.143 2.632 -1.305 RESID 37 (P): ----- -0.229 -0.059 0.215 0.838 ----- RESID 38 (P): ----- -0.082 1.059 0.761 1.133 ----- RESID 39 (D): -1.459 -0.058 -1.237 0.288 -0.846 0.090 RESID 40 (Q): -1.225 0.228 -0.546 -2.169 0.465 0.186 RESID 41 (Q): -0.223 -0.470 0.758 0.538 1.306 0.295 RESID 42 (R): 2.167 -0.215 -0.345 1.687 -1.821 -0.037 RESID 43 (L): -0.348 ----- 0.579 -1.191 2.600 -0.050 RESID 44 (I): -0.309 0.006 1.421 -1.251 -0.397 1.092 RESID 45 (F): -1.702 0.082 0.396 0.366 0.998 -0.325 RESID 46 (A): 1.246 -0.011 -0.223 0.027 0.098 0.078 RESID 47 (G): -2.800 ----- -0.467 0.057 ----- -0.422 RESID 48 (K): 1.283 0.031 -0.519 -0.470 -0.628 0.163 RESID 49 (Q): -0.414 -0.036 -0.105 -0.154 -0.967 -0.002 RESID 50 (L): -1.170 0.009 0.722 0.456 0.834 -0.338 RESID 51 (E): -1.655 0.185 -1.205 0.575 0.788 -0.008 RESID 52 (D): -1.454 -0.265 0.184 0.736 -0.157 -0.660 RESID 53 (G): 0.365 ----- 0.700 -0.070 ----- 0.696 RESID 54 (R): -0.382 0.174 0.229 0.395 -0.291 0.246 RESID 55 (T): -3.424 0.030 0.391 -0.162 0.499 0.285 RESID 56 (L): -3.132 0.119 1.992 0.205 -1.013 -0.075 RESID 57 (S): -0.631 0.130 1.634 -0.636 -0.345 0.513 RESID 58 (D): 1.312 -0.075 0.066 0.573 -0.442 0.202 RESID 59 (Y): -0.308 0.039 -0.037 1.035 1.061 -0.132 RESID 60 (N): -3.341 -0.018 -0.291 -0.001 0.230 0.499 RESID 61 (I): -1.985 -0.640 0.019 1.447 -1.994 -0.939 RESID 62 (Q): 0.881 -0.155 0.877 0.246 0.718 -0.526 RESID 63 (K): -0.076 -0.073 -1.103 0.163 1.560 -0.114 RESID 64 (E): -4.566 0.360 -0.579 0.072 -2.400 0.470 RESID 65 (S): 0.038 0.210 -2.083 0.575 0.797 -0.173 RESID 66 (T): -5.602 0.386 -0.551 -0.524 0.735 0.345 RESID 67 (L): -0.197 0.115 0.318 -0.108 -0.274 0.312 RESID 68 (H): -3.433 -0.096 -2.519 1.473 0.189 0.844 RESID 69 (L): -1.364 0.398 0.227 -1.728 1.602 0.397 RESID 70 (V): 13.327 -0.143 -0.317 1.309 -0.404 0.307 RESID 71 (L): 1.402 0.040 0.359 0.730 0.963 -0.087 RESID 72 (R): -2.168 0.096 -0.159 -1.237 0.432 0.417 DATA CS_STAT_INFO N RMS: 2.717 ppm Count: 68 Average Difference: 0.477 +/- 2.694 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 74 Average Difference: -0.054 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 71 Average Difference: -0.126 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 0.794 ppm Count: 71 Average Difference: -0.085 +/- 0.795 ppm DATA CS_STAT_INFO CB RMS: 1.107 ppm Count: 67 Average Difference: -0.178 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 68 Average Difference: -0.154 +/- 0.504 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.192 2.028 RESID 2 (Q): HA 5.249 5.249 5.186 0.063 RESID 2 (Q): C 175.920 175.920 175.865 0.055 RESID 2 (Q): CA 55.080 55.080 55.201 -0.121 RESID 2 (Q): CB 30.760 30.760 29.483 1.277 RESID 2 (Q): H 8.900 8.900 8.462 0.438 RESID 3 (I): N 115.340 115.340 117.833 -2.493 RESID 3 (I): HA 4.213 4.213 4.535 -0.322 RESID 3 (I): C 172.450 172.450 174.098 -1.648 RESID 3 (I): CA 59.570 59.570 59.283 0.287 RESID 3 (I): CB 42.210 42.210 40.566 1.644 RESID 3 (I): H 8.320 8.320 8.330 -0.010 RESID 4 (F): N 118.110 118.110 119.260 -1.150 RESID 4 (F): HA 5.630 5.630 5.061 0.569 RESID 4 (F): C 175.320 175.320 175.406 -0.086 RESID 4 (F): CA 55.210 55.210 55.837 -0.627 RESID 4 (F): CB 41.480 41.480 41.604 -0.124 RESID 4 (F): H 8.610 8.610 8.743 -0.133 RESID 5 (V): N 121.000 121.000 120.236 0.764 RESID 5 (V): HA 4.725 4.725 4.837 -0.112 RESID 5 (V): C 174.870 174.870 174.797 0.073 RESID 5 (V): CA 60.620 60.620 61.164 -0.544 RESID 5 (V): CB 34.230 34.230 34.703 -0.473 RESID 5 (V): H 9.300 9.300 8.589 0.711 RESID 6 (K): N 127.520 127.520 128.997 -1.477 RESID 6 (K): HA 5.367 5.367 4.644 0.723 RESID 6 (K): C 177.140 177.140 175.951 1.189 RESID 6 (K): CA 54.520 54.520 54.945 -0.425 RESID 6 (K): CB 35.050 35.050 34.097 0.953 RESID 6 (K): H 8.820 8.820 8.824 -0.004 RESID 7 (T): N 115.400 115.400 117.263 -1.863 RESID 7 (T): HA 4.970 4.970 4.577 0.393 RESID 7 (T): C 176.910 176.910 176.207 0.703 RESID 7 (T): CA 60.470 60.470 59.805 0.665 RESID 7 (T): CB 70.630 70.630 71.041 -0.411 RESID 7 (T): H 8.730 8.730 7.902 0.828 RESID 8 (L): N 121.330 121.330 121.900 -0.570 RESID 8 (L): HA 4.310 4.310 4.155 0.155 RESID 8 (L): C 178.800 178.800 177.214 1.586 RESID 8 (L): CA 57.580 57.580 57.987 -0.407 RESID 8 (L): CB 41.970 41.970 42.177 -0.207 RESID 8 (L): H 9.100 9.100 8.647 0.453 RESID 9 (T): N 105.590 105.590 107.562 -1.972 RESID 9 (T): HA 4.428 4.428 4.264 0.164 RESID 9 (T): C 175.520 175.520 175.574 -0.054 RESID 9 (T): CA 61.400 61.400 61.993 -0.593 RESID 9 (T): CB 69.140 69.140 68.038 1.102 RESID 9 (T): H 7.630 7.630 7.680 -0.050 RESID 10 (G): N 108.890 108.890 110.396 -1.506 RESID 10 (G): C 174.070 174.070 173.895 0.175 RESID 10 (G): CA 45.460 45.460 45.349 0.111 RESID 10 (G): H 7.810 7.810 7.939 -0.129 RESID 11 (K): N 121.600 121.600 122.822 -1.222 RESID 11 (K): HA 4.361 4.361 4.382 -0.021 RESID 11 (K): C 175.940 175.940 175.653 0.287 RESID 11 (K): CA 56.280 56.280 56.417 -0.137 RESID 11 (K): CB 33.200 33.200 32.500 0.700 RESID 11 (K): H 7.280 7.280 7.646 -0.366 RESID 12 (T): N 120.440 120.440 119.697 0.743 RESID 12 (T): HA 5.046 5.046 5.187 -0.141 RESID 12 (T): C 174.320 174.320 174.451 -0.131 RESID 12 (T): CA 62.390 62.390 61.067 1.323 RESID 12 (T): CB 69.910 69.910 70.022 -0.112 RESID 12 (T): H 8.650 8.650 8.270 0.380 RESID 13 (I): N 127.110 127.110 124.075 3.035 RESID 13 (I): HA 4.544 4.544 4.679 -0.135 RESID 13 (I): C 175.220 175.220 174.830 0.390 RESID 13 (I): CA 59.980 59.980 59.823 0.157 RESID 13 (I): CB 40.950 40.950 40.076 0.874 RESID 13 (I): H 9.450 9.450 8.293 1.157 RESID 14 (T): N 121.520 121.520 119.761 1.759 RESID 14 (T): HA 4.964 4.964 5.196 -0.232 RESID 14 (T): C 173.790 173.790 173.776 0.014 RESID 14 (T): CA 61.940 61.940 61.976 -0.036 RESID 14 (T): CB 69.650 69.650 70.418 -0.768 RESID 14 (T): H 8.710 8.710 8.302 0.408 RESID 15 (L): N 124.800 124.800 125.711 -0.911 RESID 15 (L): HA 4.780 4.780 4.777 0.003 RESID 15 (L): C 174.670 174.670 175.173 -0.503 RESID 15 (L): CA 52.830 52.830 53.767 -0.937 RESID 15 (L): CB 47.070 47.070 44.737 2.333 RESID 15 (L): H 8.710 8.710 8.523 0.187 RESID 16 (E): N 122.160 122.160 123.598 -1.438 RESID 16 (E): HA 4.917 4.917 4.469 0.448 RESID 16 (E): C 175.860 175.860 175.418 0.442 RESID 16 (E): CA 54.820 54.820 55.246 -0.426 RESID 16 (E): CB 29.450 29.450 30.375 -0.925 RESID 16 (E): H 8.140 8.140 8.727 -0.587 RESID 17 (V): N 117.210 117.210 122.800 -5.590 RESID 17 (V): HA 4.714 4.714 4.580 0.134 RESID 17 (V): C 174.160 174.160 174.570 -0.410 RESID 17 (V): CA 58.430 58.430 59.788 -1.358 RESID 17 (V): CB 36.400 36.400 35.599 0.801 RESID 17 (V): H 8.900 8.900 7.900 1.000 RESID 18 (E): N 118.990 118.990 120.877 -1.887 RESID 18 (E): HA 5.079 5.079 4.696 0.383 RESID 18 (E): C 176.160 176.160 175.910 0.250 RESID 18 (E): CA 52.720 52.720 53.483 -0.763 RESID 18 (E): CB 30.310 30.310 30.243 0.067 RESID 18 (E): H 8.640 8.640 8.106 0.534 RESID 19 (P): HA 4.141 4.141 4.248 -0.107 RESID 19 (P): C 175.310 175.310 178.048 -2.738 RESID 19 (P): CA 65.470 65.470 65.737 -0.267 RESID 19 (P): CB 31.950 31.950 31.869 0.081 RESID 20 (S): N 103.400 103.400 110.361 -6.961 RESID 20 (S): HA 4.370 4.370 4.392 -0.022 RESID 20 (S): C 174.660 174.660 174.138 0.522 RESID 20 (S): CA 57.400 57.400 58.837 -1.437 RESID 20 (S): CB 63.370 63.370 62.723 0.647 RESID 20 (S): H 7.040 7.040 8.111 -1.071 RESID 21 (D): N 123.480 123.480 122.810 0.670 RESID 21 (D): HA 4.695 4.695 4.736 -0.041 RESID 21 (D): C 176.360 176.360 175.309 1.051 RESID 21 (D): CA 55.700 55.700 54.636 1.064 RESID 21 (D): CB 40.800 40.800 42.268 -1.468 RESID 21 (D): H 8.030 8.030 7.437 0.593 RESID 22 (T): N 108.800 108.800 115.130 -6.330 RESID 22 (T): HA 4.920 4.920 4.425 0.495 RESID 22 (T): C 176.750 176.750 175.939 0.811 RESID 22 (T): CA 59.690 59.690 62.278 -2.588 RESID 22 (T): CB 71.200 71.200 69.990 1.210 RESID 22 (T): H 7.900 7.900 8.091 -0.191 RESID 23 (I): N 121.190 121.190 123.404 -2.214 RESID 23 (I): HA 3.657 3.657 3.654 0.003 RESID 23 (I): C 179.040 179.040 177.680 1.360 RESID 23 (I): CA 62.260 62.260 63.248 -0.988 RESID 23 (I): CB 34.350 34.350 36.691 -2.341 RESID 23 (I): H 8.560 8.560 9.184 -0.624 RESID 24 (E): N 120.830 120.830 119.010 1.820 RESID 24 (E): HA 3.917 3.917 3.906 0.011 RESID 24 (E): C 178.640 178.640 178.242 0.398 RESID 24 (E): CA 60.220 60.220 59.523 0.698 RESID 24 (E): CB 28.280 28.280 29.312 -1.032 RESID 24 (E): H 9.760 9.760 8.370 1.390 RESID 25 (N): N 120.570 120.570 117.112 3.458 RESID 25 (N): HA 4.525 4.525 4.638 -0.113 RESID 25 (N): C 178.380 178.380 177.614 0.766 RESID 25 (N): CA 56.060 56.060 55.264 0.797 RESID 25 (N): CB 38.450 38.450 38.284 0.166 RESID 25 (N): H 7.920 7.920 7.747 0.173 RESID 26 (V): N 121.710 121.710 120.689 1.021 RESID 26 (V): HA 3.397 3.397 3.485 -0.088 RESID 26 (V): C 177.950 177.950 177.716 0.234 RESID 26 (V): CA 67.660 67.660 66.887 0.773 RESID 26 (V): CB 30.840 30.840 31.191 -0.351 RESID 26 (V): H 8.070 8.070 7.838 0.232 RESID 27 (K): N 118.860 118.860 119.440 -0.580 RESID 27 (K): HA 4.580 4.580 4.178 0.402 RESID 27 (K): C 180.550 180.550 178.918 1.632 RESID 27 (K): CA 59.250 59.250 59.357 -0.107 RESID 27 (K): CB 33.730 33.730 32.019 1.711 RESID 27 (K): H 8.560 8.560 7.441 1.119 RESID 28 (A): N 123.440 123.440 122.418 1.022 RESID 28 (A): HA 4.160 4.160 3.980 0.180 RESID 28 (A): C 180.300 180.300 179.143 1.157 RESID 28 (A): CA 55.370 55.370 55.389 -0.019 RESID 28 (A): CB 17.710 17.710 18.354 -0.644 RESID 28 (A): H 8.060 8.060 7.860 0.200 RESID 29 (K): N 119.940 119.940 119.219 0.721 RESID 29 (K): HA 4.207 4.207 4.034 0.173 RESID 29 (K): C 180.320 180.320 179.320 1.000 RESID 29 (K): CA 59.650 59.650 59.425 0.225 RESID 29 (K): CB 33.290 33.290 32.358 0.932 RESID 29 (K): H 7.850 7.850 7.370 0.480 RESID 30 (I): N 121.080 121.080 120.929 0.151 RESID 30 (I): HA 3.507 3.507 3.573 -0.066 RESID 30 (I): C 178.310 178.310 177.527 0.783 RESID 30 (I): CA 66.150 66.150 65.662 0.488 RESID 30 (I): CB 36.800 36.800 37.567 -0.767 RESID 30 (I): H 8.280 8.280 8.360 -0.080 RESID 31 (Q): N 123.490 123.490 120.110 3.380 RESID 31 (Q): HA 3.829 3.829 4.047 -0.218 RESID 31 (Q): C 178.890 178.890 178.550 0.340 RESID 31 (Q): CA 60.000 60.000 58.932 1.068 RESID 31 (Q): CB 27.720 27.720 28.573 -0.853 RESID 31 (Q): H 8.580 8.580 8.322 0.258 RESID 32 (D): N 119.360 119.360 119.309 0.051 RESID 32 (D): HA 4.354 4.354 4.416 -0.062 RESID 32 (D): C 177.250 177.250 177.768 -0.518 RESID 32 (D): CA 57.190 57.190 56.805 0.385 RESID 32 (D): CB 40.580 40.580 40.763 -0.183 RESID 32 (D): H 8.010 8.010 8.218 -0.208 RESID 33 (K): N 115.130 115.130 119.120 -3.990 RESID 33 (K): HA 4.337 4.337 4.249 0.088 RESID 33 (K): C 177.870 177.870 178.141 -0.271 RESID 33 (K): CA 58.050 58.050 58.433 -0.383 RESID 33 (K): CB 34.170 34.170 33.633 0.537 RESID 33 (K): H 7.430 7.430 7.580 -0.150 RESID 34 (E): N 113.870 113.870 115.185 -1.315 RESID 34 (E): HA 4.625 4.625 4.481 0.144 RESID 34 (E): C 177.840 177.840 177.053 0.787 RESID 34 (E): CA 55.170 55.170 56.146 -0.976 RESID 34 (E): CB 32.660 32.660 31.603 1.057 RESID 34 (E): H 8.740 8.740 7.927 0.813 RESID 35 (G): N 108.650 108.650 110.284 -1.634 RESID 35 (G): C 173.960 173.960 174.624 -0.664 RESID 35 (G): CA 46.080 46.080 46.346 -0.266 RESID 35 (G): H 8.530 8.530 8.095 0.435 RESID 36 (I): N 119.880 119.880 117.375 2.505 RESID 36 (I): HA 4.445 4.445 4.486 -0.041 RESID 36 (I): C 173.590 173.590 174.154 -0.564 RESID 36 (I): CA 57.750 57.750 57.834 -0.083 RESID 36 (I): CB 40.580 40.580 38.430 2.150 RESID 36 (I): H 6.150 6.150 7.452 -1.302 RESID 37 (P): HA 4.634 4.634 4.904 -0.270 RESID 37 (P): C 176.940 176.940 176.670 0.270 RESID 37 (P): CA 61.660 61.660 60.495 1.165 RESID 37 (P): CB 31.850 31.850 31.374 0.476 RESID 38 (P): HA 4.117 4.117 4.091 0.026 RESID 38 (P): C 178.320 178.320 178.637 -0.317 RESID 38 (P): CA 66.260 66.260 65.998 0.262 RESID 38 (P): CB 32.890 32.890 31.617 1.273 RESID 39 (D): N 113.380 113.380 115.506 -2.126 RESID 39 (D): HA 4.430 4.430 4.342 0.088 RESID 39 (D): C 177.090 177.090 177.087 0.003 RESID 39 (D): CA 55.640 55.640 56.467 -0.827 RESID 39 (D): CB 39.540 39.540 40.429 -0.889 RESID 39 (D): H 8.550 8.550 8.638 -0.088 RESID 40 (Q): N 116.780 116.780 115.169 1.611 RESID 40 (Q): HA 4.464 4.464 4.512 -0.048 RESID 40 (Q): C 175.380 175.380 175.717 -0.337 RESID 40 (Q): CA 55.640 55.640 54.635 1.006 RESID 40 (Q): CB 30.140 30.140 29.458 0.682 RESID 40 (Q): H 7.820 7.820 8.273 -0.453 RESID 41 (Q): N 117.720 117.720 120.026 -2.306 RESID 41 (Q): HA 4.244 4.244 4.457 -0.213 RESID 41 (Q): C 176.300 176.300 175.918 0.382 RESID 41 (Q): CA 56.470 56.470 56.317 0.153 RESID 41 (Q): CB 31.650 31.650 29.613 2.037 RESID 41 (Q): H 7.480 7.480 7.352 0.128 RESID 42 (R): N 122.680 122.680 123.646 -0.966 RESID 42 (R): HA 4.500 4.500 4.594 -0.094 RESID 42 (R): C 174.050 174.050 174.980 -0.930 RESID 42 (R): CA 55.050 55.050 54.212 0.838 RESID 42 (R): CB 31.750 31.750 32.619 -0.869 RESID 42 (R): H 8.530 8.530 7.890 0.640 RESID 43 (L): N 124.040 124.040 123.505 0.535 RESID 43 (L): C 175.290 175.290 176.335 -1.045 RESID 43 (L): CA 52.980 52.980 53.937 -0.957 RESID 43 (L): CB 45.790 45.790 43.262 2.528 RESID 43 (L): H 8.820 8.820 8.561 0.259 RESID 44 (I): N 121.920 121.920 121.664 0.256 RESID 44 (I): HA 4.992 4.992 4.870 0.122 RESID 44 (I): C 176.060 176.060 174.356 1.704 RESID 44 (I): CA 58.980 58.980 60.768 -1.788 RESID 44 (I): CB 41.420 41.420 42.330 -0.910 RESID 44 (I): H 9.030 9.030 8.715 0.315 RESID 45 (F): N 125.390 125.390 126.336 -0.946 RESID 45 (F): HA 5.045 5.045 4.965 0.080 RESID 45 (F): C 174.470 174.470 174.430 0.040 RESID 45 (F): CA 57.020 57.020 57.525 -0.505 RESID 45 (F): CB 43.760 43.760 43.183 0.577 RESID 45 (F): H 8.830 8.830 8.826 0.004 RESID 46 (A): N 132.200 132.200 129.649 2.551 RESID 46 (A): HA 3.690 3.690 3.604 0.086 RESID 46 (A): C 177.290 177.290 177.515 -0.225 RESID 46 (A): CA 52.540 52.540 53.256 -0.716 RESID 46 (A): CB 16.570 16.570 16.848 -0.278 RESID 46 (A): H 8.810 8.810 8.732 0.078 RESID 47 (G): N 102.340 102.340 103.695 -1.355 RESID 47 (G): C 173.810 173.810 174.359 -0.549 RESID 47 (G): CA 45.350 45.350 45.421 -0.071 RESID 47 (G): H 8.130 8.130 8.625 -0.495 RESID 48 (K): N 121.570 121.570 121.745 -0.175 RESID 48 (K): HA 4.622 4.622 4.662 -0.040 RESID 48 (K): C 174.700 174.700 175.910 -1.210 RESID 48 (K): CA 54.550 54.550 54.810 -0.260 RESID 48 (K): CB 34.530 34.530 33.812 0.718 RESID 48 (K): H 7.980 7.980 8.117 -0.137 RESID 49 (Q): N 122.410 122.410 124.011 -1.601 RESID 49 (Q): HA 4.560 4.560 4.405 0.155 RESID 49 (Q): C 175.670 175.670 175.971 -0.301 RESID 49 (Q): CA 55.740 55.740 56.142 -0.402 RESID 49 (Q): CB 29.000 29.000 29.046 -0.045 RESID 49 (Q): H 8.600 8.600 8.583 0.017 RESID 50 (L): N 125.520 125.520 126.504 -0.984 RESID 50 (L): HA 4.090 4.090 4.106 -0.016 RESID 50 (L): C 176.660 176.660 176.338 0.322 RESID 50 (L): CA 54.240 54.240 54.924 -0.684 RESID 50 (L): CB 41.570 41.570 41.930 -0.360 RESID 50 (L): H 8.530 8.530 8.043 0.487 RESID 51 (E): N 122.940 122.940 122.774 0.166 RESID 51 (E): HA 4.488 4.488 4.526 -0.038 RESID 51 (E): C 175.870 175.870 176.743 -0.873 RESID 51 (E): CA 55.960 55.960 55.236 0.724 RESID 51 (E): CB 31.570 31.570 31.947 -0.377 RESID 51 (E): H 8.400 8.400 8.666 -0.266 RESID 52 (D): N 120.030 120.030 125.173 -5.143 RESID 52 (D): HA 4.359 4.359 4.559 -0.201 RESID 52 (D): C 177.330 177.330 176.924 0.406 RESID 52 (D): CA 56.960 56.960 55.883 1.077 RESID 52 (D): CB 40.850 40.850 41.021 -0.171 RESID 52 (D): H 8.160 8.160 8.767 -0.607 RESID 53 (G): N 106.660 106.660 105.852 0.808 RESID 53 (G): C 174.870 174.870 174.396 0.474 RESID 53 (G): CA 45.170 45.170 44.549 0.621 RESID 53 (G): H 9.390 9.390 8.332 1.058 RESID 54 (R): N 119.050 119.050 120.577 -1.527 RESID 54 (R): HA 4.695 4.695 4.761 -0.066 RESID 54 (R): C 175.350 175.350 175.845 -0.495 RESID 54 (R): CA 54.390 54.390 54.639 -0.249 RESID 54 (R): CB 32.650 32.650 32.518 0.132 RESID 54 (R): H 7.460 7.460 7.582 -0.122 RESID 55 (T): N 108.400 108.400 113.459 -5.059 RESID 55 (T): HA 5.240 5.240 4.846 0.394 RESID 55 (T): C 176.560 176.560 176.073 0.487 RESID 55 (T): CA 59.690 59.690 61.369 -1.679 RESID 55 (T): CB 72.260 72.260 71.032 1.228 RESID 55 (T): H 8.730 8.730 8.870 -0.140 RESID 56 (L): N 117.920 117.920 122.618 -4.698 RESID 56 (L): HA 4.060 4.060 4.049 0.011 RESID 56 (L): C 180.810 180.810 178.610 2.200 RESID 56 (L): CA 58.710 58.710 58.504 0.206 RESID 56 (L): CB 40.370 40.370 41.904 -1.534 RESID 56 (L): H 8.140 8.140 8.387 -0.247 RESID 57 (S): N 113.330 113.330 114.362 -1.032 RESID 57 (S): HA 4.370 4.370 4.056 0.314 RESID 57 (S): C 178.310 178.310 176.437 1.873 RESID 57 (S): CA 61.080 61.080 62.232 -1.152 RESID 57 (S): CB 62.530 62.530 62.816 -0.286 RESID 57 (S): H 8.470 8.470 7.986 0.484 RESID 58 (D): N 124.190 124.190 121.029 3.161 RESID 58 (D): HA 4.296 4.296 4.314 -0.018 RESID 58 (D): C 177.400 177.400 177.024 0.376 RESID 58 (D): CA 57.180 57.180 56.229 0.951 RESID 58 (D): CB 40.100 40.100 40.323 -0.223 RESID 58 (D): H 7.930 7.930 7.779 0.151 RESID 59 (Y): N 115.510 115.510 116.245 -0.735 RESID 59 (Y): HA 4.670 4.670 4.505 0.165 RESID 59 (Y): C 174.700 174.700 175.526 -0.826 RESID 59 (Y): CA 58.250 58.250 58.034 0.216 RESID 59 (Y): CB 40.070 40.070 38.614 1.456 RESID 59 (Y): H 7.250 7.250 7.302 -0.052 RESID 60 (N): N 115.900 115.900 117.756 -1.856 RESID 60 (N): HA 4.355 4.355 4.357 -0.002 RESID 60 (N): C 174.340 174.340 174.901 -0.561 RESID 60 (N): CA 54.120 54.120 54.276 -0.156 RESID 60 (N): CB 37.410 37.410 37.047 0.363 RESID 60 (N): H 8.150 8.150 7.821 0.329 RESID 61 (I): N 118.600 118.600 119.784 -1.184 RESID 61 (I): HA 3.393 3.393 3.666 -0.273 RESID 61 (I): C 174.610 174.610 174.884 -0.274 RESID 61 (I): CA 62.420 62.420 61.888 0.532 RESID 61 (I): CB 36.740 36.740 38.630 -1.890 RESID 61 (I): H 7.250 7.250 7.375 -0.125 RESID 62 (Q): N 124.740 124.740 121.760 2.980 RESID 62 (Q): HA 4.506 4.506 4.679 -0.173 RESID 62 (Q): C 175.970 175.970 175.059 0.911 RESID 62 (Q): CA 53.660 53.660 54.206 -0.546 RESID 62 (Q): CB 31.650 31.650 33.326 -1.676 RESID 62 (Q): H 7.610 7.610 8.032 -0.422 RESID 63 (K): N 120.300 120.300 124.389 -4.089 RESID 63 (K): HA 4.001 4.001 3.897 0.104 RESID 63 (K): C 175.810 175.810 177.048 -1.238 RESID 63 (K): CA 57.790 57.790 57.967 -0.176 RESID 63 (K): CB 32.650 32.650 32.458 0.192 RESID 63 (K): H 8.490 8.490 8.858 -0.368 RESID 64 (E): N 113.950 113.950 121.787 -7.837 RESID 64 (E): HA 3.465 3.465 3.272 0.193 RESID 64 (E): C 175.250 175.250 176.000 -0.750 RESID 64 (E): CA 57.890 57.890 57.799 0.091 RESID 64 (E): CB 25.900 25.900 28.209 -2.308 RESID 64 (E): H 9.280 9.280 8.521 0.759 RESID 65 (S): N 114.730 114.730 114.062 0.668 RESID 65 (S): HA 4.640 4.640 4.568 0.072 RESID 65 (S): C 172.160 172.160 174.126 -1.966 RESID 65 (S): CA 60.890 60.890 59.559 1.331 RESID 65 (S): CB 64.910 64.910 64.837 0.074 RESID 65 (S): H 7.670 7.670 7.760 -0.090 RESID 66 (T): N 117.110 117.110 115.804 1.306 RESID 66 (T): HA 5.270 5.270 5.200 0.070 RESID 66 (T): C 173.950 173.950 173.737 0.213 RESID 66 (T): CA 62.340 62.340 62.574 -0.234 RESID 66 (T): CB 70.080 70.080 70.950 -0.870 RESID 66 (T): H 8.730 8.730 8.335 0.395 RESID 67 (L): N 127.110 127.110 127.019 0.091 RESID 67 (L): HA 5.060 5.060 5.299 -0.239 RESID 67 (L): C 175.770 175.770 175.925 -0.155 RESID 67 (L): CA 53.900 53.900 54.040 -0.140 RESID 67 (L): CB 44.260 44.260 43.206 1.054 RESID 67 (L): H 9.410 9.410 8.491 0.919 RESID 68 (H): N 118.380 118.380 121.960 -3.580 RESID 68 (H): HA 5.240 5.240 5.383 -0.143 RESID 68 (H): C 173.150 173.150 173.957 -0.807 RESID 68 (H): CA 55.000 55.000 54.740 0.260 RESID 68 (H): CB 30.530 30.530 32.763 -2.232 RESID 68 (H): H 9.230 9.230 9.188 0.042 RESID 69 (L): N 124.460 124.460 126.890 -2.430 RESID 69 (L): HA 5.190 5.190 4.919 0.271 RESID 69 (L): C 175.270 175.270 175.120 0.150 RESID 69 (L): CA 53.890 53.890 53.713 0.177 RESID 69 (L): CB 44.380 44.380 43.918 0.462 RESID 69 (L): H 8.340 8.340 8.329 0.011 RESID 70 (V): N 126.940 126.940 127.946 -1.006 RESID 70 (V): HA 4.350 4.350 4.181 0.169 RESID 70 (V): C 174.000 174.000 174.307 -0.307 RESID 70 (V): CA 60.800 60.800 61.413 -0.613 RESID 70 (V): CB 34.910 34.910 34.012 0.898 RESID 70 (V): H 9.200 9.200 7.911 1.289 RESID 71 (L): N 123.130 123.130 128.428 -5.298 RESID 71 (L): HA 5.060 5.060 4.798 0.262 RESID 71 (L): C 177.830 177.830 176.964 0.866 RESID 71 (L): CA 53.940 53.940 53.751 0.189 RESID 71 (L): CB 42.850 42.850 42.402 0.448 RESID 71 (L): H 8.120 8.120 8.457 -0.337 RESID 72 (R): N 123.490 123.490 126.897 -3.407 RESID 72 (R): HA 4.301 4.301 4.245 0.056 RESID 72 (R): C 175.350 175.350 175.371 -0.021 RESID 72 (R): CA 55.610 55.610 56.551 -0.941 RESID 72 (R): CB 31.350 31.350 31.043 0.307 RESID 72 (R): H 8.580 8.580 8.406 0.174 N HA C CA CB H RESID 3 (I): -2.493 -0.322 -1.648 0.287 1.644 -0.010 RESID 4 (F): -1.150 0.569 -0.086 -0.627 -0.124 -0.133 RESID 5 (V): 0.764 -0.112 0.073 -0.544 -0.473 0.711 RESID 6 (K): -1.477 0.723 1.189 -0.425 0.953 -0.004 RESID 7 (T): -1.863 0.393 0.703 0.665 -0.411 0.828 RESID 8 (L): -0.570 0.155 1.586 -0.407 -0.207 0.453 RESID 9 (T): -1.972 0.164 -0.054 -0.593 1.102 -0.050 RESID 10 (G): -1.506 ----- 0.175 0.111 ----- -0.129 RESID 11 (K): -1.222 -0.021 0.287 -0.137 0.700 -0.366 RESID 12 (T): 0.743 -0.141 -0.131 1.323 -0.112 0.380 RESID 13 (I): 3.035 -0.135 0.390 0.157 0.874 1.157 RESID 14 (T): 1.759 -0.232 0.014 -0.036 -0.768 0.408 RESID 15 (L): -0.911 0.003 -0.503 -0.937 2.333 0.187 RESID 16 (E): -1.438 0.448 0.442 -0.426 -0.925 -0.587 RESID 17 (V): -5.590 0.134 -0.410 -1.358 0.801 1.000 RESID 18 (E): -1.887 0.383 0.250 -0.763 0.067 0.534 RESID 19 (P): ----- -0.107 -2.738 -0.267 0.081 ----- RESID 20 (S): -6.961 -0.022 0.522 -1.437 0.647 -1.071 RESID 21 (D): 0.670 -0.041 1.051 1.064 -1.468 0.593 RESID 22 (T): -6.330 0.495 0.811 -2.588 1.210 -0.191 RESID 23 (I): -2.214 0.003 1.360 -0.988 -2.341 -0.624 RESID 24 (E): 1.820 0.011 0.398 0.698 -1.032 1.390 RESID 25 (N): 3.458 -0.113 0.766 0.797 0.166 0.173 RESID 26 (V): 1.021 -0.088 0.234 0.773 -0.351 0.232 RESID 27 (K): -0.580 0.402 1.632 -0.107 1.711 1.119 RESID 28 (A): 1.022 0.180 1.157 -0.019 -0.644 0.200 RESID 29 (K): 0.721 0.173 1.000 0.225 0.932 0.480 RESID 30 (I): 0.151 -0.066 0.783 0.488 -0.767 -0.080 RESID 31 (Q): 3.380 -0.218 0.340 1.068 -0.853 0.258 RESID 32 (D): 0.051 -0.062 -0.518 0.385 -0.183 -0.208 RESID 33 (K): -3.990 0.088 -0.271 -0.383 0.537 -0.150 RESID 34 (E): -1.315 0.144 0.787 -0.976 1.057 0.813 RESID 35 (G): -1.634 ----- -0.664 -0.266 ----- 0.435 RESID 36 (I): 2.505 -0.041 -0.564 -0.083 2.150 -1.302 RESID 37 (P): ----- -0.270 0.270 1.165 0.476 ----- RESID 38 (P): ----- 0.026 -0.317 0.262 1.273 ----- RESID 39 (D): -2.126 0.088 0.003 -0.827 -0.889 -0.088 RESID 40 (Q): 1.611 -0.048 -0.337 1.006 0.682 -0.453 RESID 41 (Q): -2.306 -0.213 0.382 0.153 2.037 0.128 RESID 42 (R): -0.966 -0.094 -0.930 0.838 -0.869 0.640 RESID 43 (L): 0.535 ----- -1.045 -0.957 2.528 0.259 RESID 44 (I): 0.256 0.122 1.704 -1.788 -0.910 0.315 RESID 45 (F): -0.946 0.080 0.040 -0.505 0.577 0.004 RESID 46 (A): 2.551 0.086 -0.225 -0.716 -0.278 0.078 RESID 47 (G): -1.355 ----- -0.549 -0.071 ----- -0.495 RESID 48 (K): -0.175 -0.040 -1.210 -0.260 0.718 -0.137 RESID 49 (Q): -1.601 0.155 -0.301 -0.402 -0.045 0.017 RESID 50 (L): -0.984 -0.016 0.322 -0.684 -0.360 0.487 RESID 51 (E): 0.166 -0.038 -0.873 0.724 -0.377 -0.266 RESID 52 (D): -5.143 -0.201 0.406 1.077 -0.171 -0.607 RESID 53 (G): 0.808 ----- 0.474 0.621 ----- 1.058 RESID 54 (R): -1.527 -0.066 -0.495 -0.249 0.132 -0.122 RESID 55 (T): -5.059 0.394 0.487 -1.679 1.228 -0.140 RESID 56 (L): -4.698 0.011 2.200 0.206 -1.534 -0.247 RESID 57 (S): -1.032 0.314 1.873 -1.152 -0.286 0.484 RESID 58 (D): 3.161 -0.018 0.376 0.951 -0.223 0.151 RESID 59 (Y): -0.735 0.165 -0.826 0.216 1.456 -0.052 RESID 60 (N): -1.856 -0.002 -0.561 -0.156 0.363 0.329 RESID 61 (I): -1.184 -0.273 -0.274 0.532 -1.890 -0.125 RESID 62 (Q): 2.980 -0.173 0.911 -0.546 -1.676 -0.422 RESID 63 (K): -4.089 0.104 -1.238 -0.176 0.192 -0.368 RESID 64 (E): -7.837 0.193 -0.750 0.091 -2.308 0.759 RESID 65 (S): 0.668 0.072 -1.966 1.331 0.074 -0.090 RESID 66 (T): 1.306 0.070 0.213 -0.234 -0.870 0.395 RESID 67 (L): 0.091 -0.239 -0.155 -0.140 1.054 0.919 RESID 68 (H): -3.580 -0.143 -0.807 0.260 -2.232 0.042 RESID 69 (L): -2.430 0.271 0.150 0.177 0.462 0.011 RESID 70 (V): -1.006 0.169 -0.307 -0.613 0.898 1.289 RESID 71 (L): -5.298 0.262 0.866 0.189 0.448 -0.337 RESID 72 (R): -3.407 0.056 -0.021 -0.941 0.307 0.174 DATA CS_STAT_INFO N RMS: 2.699 ppm Count: 68 Average Difference: 0.988 +/- 2.530 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 74 Average Difference: -0.083 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.877 ppm Count: 71 Average Difference: -0.083 +/- 0.879 ppm DATA CS_STAT_INFO CA RMS: 0.780 ppm Count: 71 Average Difference: 0.109 +/- 0.778 ppm DATA CS_STAT_INFO CB RMS: 1.097 ppm Count: 67 Average Difference: -0.113 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 68 Average Difference: -0.154 +/- 0.528 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 118.461 4.759 RESID 2 (Q): HA 5.249 5.249 5.311 -0.062 RESID 2 (Q): C 175.920 175.920 175.009 0.911 RESID 2 (Q): CA 55.080 55.080 54.444 0.636 RESID 2 (Q): CB 30.760 30.760 31.809 -1.049 RESID 2 (Q): H 8.900 8.900 8.207 0.693 RESID 3 (I): N 115.340 115.340 117.183 -1.843 RESID 3 (I): HA 4.213 4.213 4.233 -0.020 RESID 3 (I): C 172.450 172.450 173.471 -1.021 RESID 3 (I): CA 59.570 59.570 59.468 0.102 RESID 3 (I): CB 42.210 42.210 40.734 1.476 RESID 3 (I): H 8.320 8.320 8.099 0.221 RESID 4 (F): N 118.110 118.110 118.909 -0.799 RESID 4 (F): HA 5.630 5.630 5.575 0.055 RESID 4 (F): C 175.320 175.320 175.632 -0.312 RESID 4 (F): CA 55.210 55.210 55.449 -0.239 RESID 4 (F): CB 41.480 41.480 42.036 -0.556 RESID 4 (F): H 8.610 8.610 8.517 0.093 RESID 5 (V): N 121.000 121.000 118.761 2.239 RESID 5 (V): HA 4.725 4.725 4.783 -0.058 RESID 5 (V): C 174.870 174.870 174.649 0.221 RESID 5 (V): CA 60.620 60.620 61.139 -0.519 RESID 5 (V): CB 34.230 34.230 34.772 -0.542 RESID 5 (V): H 9.300 9.300 8.432 0.868 RESID 6 (K): N 127.520 127.520 128.605 -1.085 RESID 6 (K): HA 5.367 5.367 5.079 0.288 RESID 6 (K): C 177.140 177.140 177.113 0.027 RESID 6 (K): CA 54.520 54.520 55.458 -0.938 RESID 6 (K): CB 35.050 35.050 33.877 1.173 RESID 6 (K): H 8.820 8.820 9.063 -0.243 RESID 7 (T): N 115.400 115.400 119.811 -4.411 RESID 7 (T): HA 4.970 4.970 4.404 0.566 RESID 7 (T): C 176.910 176.910 176.550 0.360 RESID 7 (T): CA 60.470 60.470 61.028 -0.558 RESID 7 (T): CB 70.630 70.630 69.467 1.163 RESID 7 (T): H 8.730 8.730 8.710 0.020 RESID 8 (L): N 121.330 121.330 120.989 0.341 RESID 8 (L): HA 4.310 4.310 4.145 0.165 RESID 8 (L): C 178.800 178.800 178.320 0.480 RESID 8 (L): CA 57.580 57.580 57.672 -0.092 RESID 8 (L): CB 41.970 41.970 41.789 0.181 RESID 8 (L): H 9.100 9.100 8.548 0.552 RESID 9 (T): N 105.590 105.590 106.811 -1.221 RESID 9 (T): HA 4.428 4.428 4.297 0.131 RESID 9 (T): C 175.520 175.520 176.196 -0.676 RESID 9 (T): CA 61.400 61.400 61.546 -0.146 RESID 9 (T): CB 69.140 69.140 68.274 0.866 RESID 9 (T): H 7.630 7.630 7.810 -0.180 RESID 10 (G): N 108.890 108.890 110.371 -1.481 RESID 10 (G): C 174.070 174.070 174.381 -0.311 RESID 10 (G): CA 45.460 45.460 45.032 0.428 RESID 10 (G): H 7.810 7.810 7.834 -0.024 RESID 11 (K): N 121.600 121.600 121.061 0.539 RESID 11 (K): HA 4.361 4.361 4.154 0.207 RESID 11 (K): C 175.940 175.940 175.466 0.474 RESID 11 (K): CA 56.280 56.280 56.966 -0.686 RESID 11 (K): CB 33.200 33.200 33.097 0.103 RESID 11 (K): H 7.280 7.280 7.940 -0.660 RESID 12 (T): N 120.440 120.440 119.894 0.546 RESID 12 (T): HA 5.046 5.046 4.849 0.197 RESID 12 (T): C 174.320 174.320 174.442 -0.122 RESID 12 (T): CA 62.390 62.390 61.501 0.889 RESID 12 (T): CB 69.910 69.910 69.499 0.411 RESID 12 (T): H 8.650 8.650 8.235 0.415 RESID 13 (I): N 127.110 127.110 123.655 3.455 RESID 13 (I): HA 4.544 4.544 4.667 -0.123 RESID 13 (I): C 175.220 175.220 174.986 0.234 RESID 13 (I): CA 59.980 59.980 59.628 0.352 RESID 13 (I): CB 40.950 40.950 39.924 1.026 RESID 13 (I): H 9.450 9.450 8.513 0.937 RESID 14 (T): N 121.520 121.520 119.822 1.698 RESID 14 (T): HA 4.964 4.964 4.779 0.185 RESID 14 (T): C 173.790 173.790 173.870 -0.080 RESID 14 (T): CA 61.940 61.940 62.331 -0.391 RESID 14 (T): CB 69.650 69.650 69.400 0.251 RESID 14 (T): H 8.710 8.710 8.361 0.349 RESID 15 (L): N 124.800 124.800 127.334 -2.534 RESID 15 (L): HA 4.780 4.780 4.637 0.143 RESID 15 (L): C 174.670 174.670 175.423 -0.753 RESID 15 (L): CA 52.830 52.830 53.567 -0.737 RESID 15 (L): CB 47.070 47.070 43.496 3.574 RESID 15 (L): H 8.710 8.710 8.529 0.181 RESID 16 (E): N 122.160 122.160 124.634 -2.474 RESID 16 (E): HA 4.917 4.917 4.693 0.224 RESID 16 (E): C 175.860 175.860 175.501 0.359 RESID 16 (E): CA 54.820 54.820 54.121 0.699 RESID 16 (E): CB 29.450 29.450 28.845 0.605 RESID 16 (E): H 8.140 8.140 8.611 -0.471 RESID 17 (V): N 117.210 117.210 118.197 -0.987 RESID 17 (V): HA 4.714 4.714 4.971 -0.257 RESID 17 (V): C 174.160 174.160 174.717 -0.557 RESID 17 (V): CA 58.430 58.430 58.773 -0.343 RESID 17 (V): CB 36.400 36.400 35.340 1.060 RESID 17 (V): H 8.900 8.900 8.347 0.553 RESID 18 (E): N 118.990 118.990 118.225 0.765 RESID 18 (E): HA 5.079 5.079 4.806 0.273 RESID 18 (E): C 176.160 176.160 174.356 1.804 RESID 18 (E): CA 52.720 52.720 53.606 -0.886 RESID 18 (E): CB 30.310 30.310 32.852 -2.542 RESID 18 (E): H 8.640 8.640 8.476 0.164 RESID 19 (P): HA 4.141 4.141 4.337 -0.196 RESID 19 (P): C 175.310 175.310 177.957 -2.647 RESID 19 (P): CA 65.470 65.470 65.193 0.277 RESID 19 (P): CB 31.950 31.950 32.012 -0.062 RESID 20 (S): N 103.400 103.400 111.587 -8.187 RESID 20 (S): HA 4.370 4.370 4.183 0.187 RESID 20 (S): C 174.660 174.660 174.652 0.008 RESID 20 (S): CA 57.400 57.400 60.145 -2.745 RESID 20 (S): CB 63.370 63.370 62.878 0.492 RESID 20 (S): H 7.040 7.040 7.983 -0.943 RESID 21 (D): N 123.480 123.480 122.345 1.135 RESID 21 (D): HA 4.695 4.695 4.710 -0.015 RESID 21 (D): C 176.360 176.360 175.970 0.390 RESID 21 (D): CA 55.700 55.700 55.024 0.676 RESID 21 (D): CB 40.800 40.800 41.346 -0.546 RESID 21 (D): H 8.030 8.030 7.960 0.070 RESID 22 (T): N 108.800 108.800 113.603 -4.803 RESID 22 (T): HA 4.920 4.920 4.601 0.319 RESID 22 (T): C 176.750 176.750 175.945 0.805 RESID 22 (T): CA 59.690 59.690 61.762 -2.072 RESID 22 (T): CB 71.200 71.200 69.737 1.463 RESID 22 (T): H 7.900 7.900 8.391 -0.491 RESID 23 (I): N 121.190 121.190 122.130 -0.940 RESID 23 (I): HA 3.657 3.657 3.838 -0.181 RESID 23 (I): C 179.040 179.040 177.585 1.455 RESID 23 (I): CA 62.260 62.260 61.696 0.564 RESID 23 (I): CB 34.350 34.350 36.265 -1.915 RESID 23 (I): H 8.560 8.560 8.270 0.290 RESID 24 (E): N 120.830 120.830 121.257 -0.427 RESID 24 (E): HA 3.917 3.917 3.942 -0.025 RESID 24 (E): C 178.640 178.640 178.811 -0.171 RESID 24 (E): CA 60.220 60.220 60.030 0.190 RESID 24 (E): CB 28.280 28.280 29.345 -1.065 RESID 24 (E): H 9.760 9.760 8.292 1.468 RESID 25 (N): N 120.570 120.570 117.363 3.207 RESID 25 (N): HA 4.525 4.525 4.536 -0.011 RESID 25 (N): C 178.380 178.380 177.793 0.587 RESID 25 (N): CA 56.060 56.060 55.699 0.361 RESID 25 (N): CB 38.450 38.450 38.050 0.400 RESID 25 (N): H 7.920 7.920 8.146 -0.226 RESID 26 (V): N 121.710 121.710 120.478 1.232 RESID 26 (V): HA 3.397 3.397 3.486 -0.089 RESID 26 (V): C 177.950 177.950 177.950 0.000 RESID 26 (V): CA 67.660 67.660 67.020 0.640 RESID 26 (V): CB 30.840 30.840 31.671 -0.831 RESID 26 (V): H 8.070 8.070 7.941 0.129 RESID 27 (K): N 118.860 118.860 118.926 -0.066 RESID 27 (K): HA 4.580 4.580 4.040 0.540 RESID 27 (K): C 180.550 180.550 178.947 1.603 RESID 27 (K): CA 59.250 59.250 59.531 -0.281 RESID 27 (K): CB 33.730 33.730 32.152 1.578 RESID 27 (K): H 8.560 8.560 7.807 0.753 RESID 28 (A): N 123.440 123.440 121.110 2.330 RESID 28 (A): HA 4.160 4.160 4.028 0.132 RESID 28 (A): C 180.300 180.300 179.101 1.199 RESID 28 (A): CA 55.370 55.370 55.042 0.328 RESID 28 (A): CB 17.710 17.710 18.294 -0.584 RESID 28 (A): H 8.060 8.060 8.121 -0.061 RESID 29 (K): N 119.940 119.940 118.964 0.976 RESID 29 (K): HA 4.207 4.207 4.104 0.103 RESID 29 (K): C 180.320 180.320 178.890 1.430 RESID 29 (K): CA 59.650 59.650 59.272 0.378 RESID 29 (K): CB 33.290 33.290 32.520 0.770 RESID 29 (K): H 7.850 7.850 7.651 0.199 RESID 30 (I): N 121.080 121.080 121.315 -0.235 RESID 30 (I): HA 3.507 3.507 3.536 -0.029 RESID 30 (I): C 178.310 178.310 177.623 0.687 RESID 30 (I): CA 66.150 66.150 65.773 0.377 RESID 30 (I): CB 36.800 36.800 37.557 -0.757 RESID 30 (I): H 8.280 8.280 8.142 0.138 RESID 31 (Q): N 123.490 123.490 119.499 3.991 RESID 31 (Q): HA 3.829 3.829 3.976 -0.147 RESID 31 (Q): C 178.890 178.890 178.342 0.548 RESID 31 (Q): CA 60.000 60.000 59.197 0.803 RESID 31 (Q): CB 27.720 27.720 28.431 -0.711 RESID 31 (Q): H 8.580 8.580 8.430 0.150 RESID 32 (D): N 119.360 119.360 118.946 0.414 RESID 32 (D): HA 4.354 4.354 4.417 -0.063 RESID 32 (D): C 177.250 177.250 177.960 -0.710 RESID 32 (D): CA 57.190 57.190 56.805 0.385 RESID 32 (D): CB 40.580 40.580 40.795 -0.215 RESID 32 (D): H 8.010 8.010 7.723 0.287 RESID 33 (K): N 115.130 115.130 118.302 -3.172 RESID 33 (K): HA 4.337 4.337 4.339 -0.002 RESID 33 (K): C 177.870 177.870 178.294 -0.424 RESID 33 (K): CA 58.050 58.050 57.957 0.093 RESID 33 (K): CB 34.170 34.170 33.760 0.410 RESID 33 (K): H 7.430 7.430 7.599 -0.169 RESID 34 (E): N 113.870 113.870 115.577 -1.707 RESID 34 (E): HA 4.625 4.625 4.394 0.231 RESID 34 (E): C 177.840 177.840 177.444 0.396 RESID 34 (E): CA 55.170 55.170 56.212 -1.042 RESID 34 (E): CB 32.660 32.660 30.894 1.766 RESID 34 (E): H 8.740 8.740 8.200 0.540 RESID 35 (G): N 108.650 108.650 108.649 0.001 RESID 35 (G): C 173.960 173.960 174.423 -0.463 RESID 35 (G): CA 46.080 46.080 45.573 0.507 RESID 35 (G): H 8.530 8.530 8.011 0.519 RESID 36 (I): N 119.880 119.880 121.084 -1.204 RESID 36 (I): HA 4.445 4.445 4.369 0.076 RESID 36 (I): C 173.590 173.590 174.069 -0.479 RESID 36 (I): CA 57.750 57.750 57.963 -0.213 RESID 36 (I): CB 40.580 40.580 38.278 2.302 RESID 36 (I): H 6.150 6.150 7.630 -1.480 RESID 37 (P): HA 4.634 4.634 4.715 -0.081 RESID 37 (P): C 176.940 176.940 175.607 1.333 RESID 37 (P): CA 61.660 61.660 61.527 0.133 RESID 37 (P): CB 31.850 31.850 31.175 0.675 RESID 38 (P): HA 4.117 4.117 4.162 -0.045 RESID 38 (P): C 178.320 178.320 178.377 -0.057 RESID 38 (P): CA 66.260 66.260 65.383 0.877 RESID 38 (P): CB 32.890 32.890 31.851 1.039 RESID 39 (D): N 113.380 113.380 117.630 -4.250 RESID 39 (D): HA 4.430 4.430 4.158 0.272 RESID 39 (D): C 177.090 177.090 177.583 -0.493 RESID 39 (D): CA 55.640 55.640 57.282 -1.642 RESID 39 (D): CB 39.540 39.540 40.460 -0.920 RESID 39 (D): H 8.550 8.550 8.847 -0.297 RESID 40 (Q): N 116.780 116.780 116.593 0.187 RESID 40 (Q): HA 4.464 4.464 4.193 0.271 RESID 40 (Q): C 175.380 175.380 176.918 -1.538 RESID 40 (Q): CA 55.640 55.640 56.638 -0.998 RESID 40 (Q): CB 30.140 30.140 29.216 0.924 RESID 40 (Q): H 7.820 7.820 8.112 -0.292 RESID 41 (Q): N 117.720 117.720 119.044 -1.324 RESID 41 (Q): HA 4.244 4.244 4.519 -0.275 RESID 41 (Q): C 176.300 176.300 175.706 0.594 RESID 41 (Q): CA 56.470 56.470 56.414 0.056 RESID 41 (Q): CB 31.650 31.650 29.546 2.104 RESID 41 (Q): H 7.480 7.480 7.319 0.161 RESID 42 (R): N 122.680 122.680 122.255 0.425 RESID 42 (R): HA 4.500 4.500 4.614 -0.114 RESID 42 (R): C 174.050 174.050 174.861 -0.811 RESID 42 (R): CA 55.050 55.050 54.834 0.216 RESID 42 (R): CB 31.750 31.750 33.686 -1.936 RESID 42 (R): H 8.530 8.530 7.874 0.656 RESID 43 (L): N 124.040 124.040 125.295 -1.255 RESID 43 (L): C 175.290 175.290 176.236 -0.946 RESID 43 (L): CA 52.980 52.980 53.902 -0.922 RESID 43 (L): CB 45.790 45.790 42.749 3.041 RESID 43 (L): H 8.820 8.820 8.416 0.404 RESID 44 (I): N 121.920 121.920 122.413 -0.493 RESID 44 (I): HA 4.992 4.992 4.971 0.021 RESID 44 (I): C 176.060 176.060 175.173 0.887 RESID 44 (I): CA 58.980 58.980 59.428 -0.449 RESID 44 (I): CB 41.420 41.420 38.614 2.806 RESID 44 (I): H 9.030 9.030 8.453 0.577 RESID 45 (F): N 125.390 125.390 127.813 -2.423 RESID 45 (F): HA 5.045 5.045 4.688 0.357 RESID 45 (F): C 174.470 174.470 174.126 0.344 RESID 45 (F): CA 57.020 57.020 56.288 0.732 RESID 45 (F): CB 43.760 43.760 42.640 1.120 RESID 45 (F): H 8.830 8.830 8.600 0.230 RESID 46 (A): N 132.200 132.200 129.079 3.121 RESID 46 (A): HA 3.690 3.690 3.645 0.045 RESID 46 (A): C 177.290 177.290 177.315 -0.025 RESID 46 (A): CA 52.540 52.540 52.511 0.029 RESID 46 (A): CB 16.570 16.570 16.133 0.437 RESID 46 (A): H 8.810 8.810 9.053 -0.243 RESID 47 (G): N 102.340 102.340 103.463 -1.123 RESID 47 (G): C 173.810 173.810 174.209 -0.399 RESID 47 (G): CA 45.350 45.350 44.846 0.503 RESID 47 (G): H 8.130 8.130 8.438 -0.308 RESID 48 (K): N 121.570 121.570 122.099 -0.529 RESID 48 (K): HA 4.622 4.622 4.584 0.038 RESID 48 (K): C 174.700 174.700 175.589 -0.889 RESID 48 (K): CA 54.550 54.550 54.890 -0.340 RESID 48 (K): CB 34.530 34.530 33.886 0.644 RESID 48 (K): H 7.980 7.980 7.978 0.002 RESID 49 (Q): N 122.410 122.410 123.469 -1.059 RESID 49 (Q): HA 4.560 4.560 4.766 -0.206 RESID 49 (Q): C 175.670 175.670 175.873 -0.203 RESID 49 (Q): CA 55.740 55.740 55.829 -0.089 RESID 49 (Q): CB 29.000 29.000 29.682 -0.682 RESID 49 (Q): H 8.600 8.600 8.515 0.085 RESID 50 (L): N 125.520 125.520 125.595 -0.075 RESID 50 (L): HA 4.090 4.090 4.226 -0.136 RESID 50 (L): C 176.660 176.660 175.445 1.215 RESID 50 (L): CA 54.240 54.240 53.482 0.758 RESID 50 (L): CB 41.570 41.570 42.901 -1.331 RESID 50 (L): H 8.530 8.530 8.682 -0.152 RESID 51 (E): N 122.940 122.940 122.900 0.040 RESID 51 (E): HA 4.488 4.488 4.488 0.000 RESID 51 (E): C 175.870 175.870 175.987 -0.117 RESID 51 (E): CA 55.960 55.960 55.045 0.915 RESID 51 (E): CB 31.570 31.570 33.044 -1.474 RESID 51 (E): H 8.400 8.400 8.015 0.385 RESID 52 (D): N 120.030 120.030 123.749 -3.719 RESID 52 (D): HA 4.359 4.359 4.659 -0.300 RESID 52 (D): C 177.330 177.330 176.599 0.731 RESID 52 (D): CA 56.960 56.960 55.676 1.284 RESID 52 (D): CB 40.850 40.850 41.072 -0.222 RESID 52 (D): H 8.160 8.160 8.791 -0.631 RESID 53 (G): N 106.660 106.660 105.804 0.856 RESID 53 (G): C 174.870 174.870 174.348 0.522 RESID 53 (G): CA 45.170 45.170 44.802 0.368 RESID 53 (G): H 9.390 9.390 8.492 0.898 RESID 54 (R): N 119.050 119.050 120.248 -1.198 RESID 54 (R): HA 4.695 4.695 4.682 0.013 RESID 54 (R): C 175.350 175.350 175.131 0.219 RESID 54 (R): CA 54.390 54.390 54.425 -0.035 RESID 54 (R): CB 32.650 32.650 32.844 -0.194 RESID 54 (R): H 7.460 7.460 7.369 0.091 RESID 55 (T): N 108.400 108.400 112.844 -4.444 RESID 55 (T): HA 5.240 5.240 4.840 0.400 RESID 55 (T): C 176.560 176.560 176.821 -0.261 RESID 55 (T): CA 59.690 59.690 60.322 -0.632 RESID 55 (T): CB 72.260 72.260 70.478 1.782 RESID 55 (T): H 8.730 8.730 8.849 -0.119 RESID 56 (L): N 117.920 117.920 121.148 -3.228 RESID 56 (L): HA 4.060 4.060 4.018 0.042 RESID 56 (L): C 180.810 180.810 178.482 2.328 RESID 56 (L): CA 58.710 58.710 58.196 0.514 RESID 56 (L): CB 40.370 40.370 41.279 -0.909 RESID 56 (L): H 8.140 8.140 8.395 -0.255 RESID 57 (S): N 113.330 113.330 114.666 -1.336 RESID 57 (S): HA 4.370 4.370 4.223 0.147 RESID 57 (S): C 178.310 178.310 176.819 1.491 RESID 57 (S): CA 61.080 61.080 61.857 -0.777 RESID 57 (S): CB 62.530 62.530 62.620 -0.090 RESID 57 (S): H 8.470 8.470 8.084 0.386 RESID 58 (D): N 124.190 124.190 122.819 1.371 RESID 58 (D): HA 4.296 4.296 4.273 0.023 RESID 58 (D): C 177.400 177.400 176.661 0.739 RESID 58 (D): CA 57.180 57.180 56.699 0.481 RESID 58 (D): CB 40.100 40.100 40.424 -0.324 RESID 58 (D): H 7.930 7.930 7.872 0.058 RESID 59 (Y): N 115.510 115.510 114.727 0.783 RESID 59 (Y): HA 4.670 4.670 4.623 0.047 RESID 59 (Y): C 174.700 174.700 175.305 -0.605 RESID 59 (Y): CA 58.250 58.250 57.375 0.875 RESID 59 (Y): CB 40.070 40.070 38.165 1.905 RESID 59 (Y): H 7.250 7.250 7.389 -0.139 RESID 60 (N): N 115.900 115.900 117.520 -1.620 RESID 60 (N): HA 4.355 4.355 4.389 -0.034 RESID 60 (N): C 174.340 174.340 174.519 -0.179 RESID 60 (N): CA 54.120 54.120 53.812 0.307 RESID 60 (N): CB 37.410 37.410 37.898 -0.488 RESID 60 (N): H 8.150 8.150 7.689 0.461 RESID 61 (I): N 118.600 118.600 119.335 -0.735 RESID 61 (I): HA 3.393 3.393 4.026 -0.633 RESID 61 (I): C 174.610 174.610 175.310 -0.700 RESID 61 (I): CA 62.420 62.420 60.660 1.760 RESID 61 (I): CB 36.740 36.740 37.187 -0.447 RESID 61 (I): H 7.250 7.250 7.813 -0.563 RESID 62 (Q): N 124.740 124.740 124.960 -0.220 RESID 62 (Q): HA 4.506 4.506 4.706 -0.200 RESID 62 (Q): C 175.970 175.970 175.427 0.543 RESID 62 (Q): CA 53.660 53.660 53.563 0.097 RESID 62 (Q): CB 31.650 31.650 31.164 0.486 RESID 62 (Q): H 7.610 7.610 8.240 -0.630 RESID 63 (K): N 120.300 120.300 123.245 -2.945 RESID 63 (K): HA 4.001 4.001 3.957 0.044 RESID 63 (K): C 175.810 175.810 176.510 -0.700 RESID 63 (K): CA 57.790 57.790 57.841 -0.051 RESID 63 (K): CB 32.650 32.650 31.326 1.324 RESID 63 (K): H 8.490 8.490 8.651 -0.161 RESID 64 (E): N 113.950 113.950 116.743 -2.793 RESID 64 (E): HA 3.465 3.465 3.660 -0.195 RESID 64 (E): C 175.250 175.250 175.638 -0.388 RESID 64 (E): CA 57.890 57.890 57.729 0.161 RESID 64 (E): CB 25.900 25.900 27.983 -2.083 RESID 64 (E): H 9.280 9.280 8.851 0.429 RESID 65 (S): N 114.730 114.730 114.998 -0.268 RESID 65 (S): HA 4.640 4.640 4.555 0.085 RESID 65 (S): C 172.160 172.160 173.357 -1.197 RESID 65 (S): CA 60.890 60.890 58.227 2.663 RESID 65 (S): CB 64.910 64.910 63.977 0.933 RESID 65 (S): H 7.670 7.670 7.635 0.035 RESID 66 (T): N 117.110 117.110 119.960 -2.850 RESID 66 (T): HA 5.270 5.270 5.030 0.240 RESID 66 (T): C 173.950 173.950 173.562 0.388 RESID 66 (T): CA 62.340 62.340 62.112 0.228 RESID 66 (T): CB 70.080 70.080 70.054 0.026 RESID 66 (T): H 8.730 8.730 8.467 0.263 RESID 67 (L): N 127.110 127.110 127.417 -0.307 RESID 67 (L): HA 5.060 5.060 4.686 0.374 RESID 67 (L): C 175.770 175.770 175.946 -0.176 RESID 67 (L): CA 53.900 53.900 53.907 -0.007 RESID 67 (L): CB 44.260 44.260 44.010 0.251 RESID 67 (L): H 9.410 9.410 8.864 0.546 RESID 68 (H): N 118.380 118.380 116.671 1.709 RESID 68 (H): HA 5.240 5.240 5.478 -0.238 RESID 68 (H): C 173.150 173.150 174.620 -1.470 RESID 68 (H): CA 55.000 55.000 53.827 1.173 RESID 68 (H): CB 30.530 30.530 33.193 -2.663 RESID 68 (H): H 9.230 9.230 8.430 0.800 RESID 69 (L): N 124.460 124.460 121.453 3.007 RESID 69 (L): HA 5.190 5.190 5.149 0.041 RESID 69 (L): C 175.270 175.270 174.407 0.863 RESID 69 (L): CA 53.890 53.890 54.928 -1.038 RESID 69 (L): CB 44.380 44.380 45.193 -0.813 RESID 69 (L): H 8.340 8.340 8.662 -0.322 RESID 70 (V): N 126.940 126.940 124.082 2.858 RESID 70 (V): HA 4.350 4.350 4.685 -0.335 RESID 70 (V): C 174.000 174.000 173.421 0.579 RESID 70 (V): CA 60.800 60.800 59.818 0.982 RESID 70 (V): CB 34.910 34.910 35.511 -0.601 RESID 70 (V): H 9.200 9.200 8.171 1.029 RESID 71 (L): N 123.130 123.130 125.017 -1.887 RESID 71 (L): HA 5.060 5.060 5.096 -0.036 RESID 71 (L): C 177.830 177.830 175.531 2.299 RESID 71 (L): CA 53.940 53.940 53.798 0.142 RESID 71 (L): CB 42.850 42.850 44.926 -2.076 RESID 71 (L): H 8.120 8.120 8.310 -0.190 RESID 72 (R): N 123.490 123.490 126.098 -2.608 RESID 72 (R): HA 4.301 4.301 4.677 -0.376 RESID 72 (R): C 175.350 175.350 175.428 -0.078 RESID 72 (R): CA 55.610 55.610 54.269 1.341 RESID 72 (R): CB 31.350 31.350 30.280 1.070 RESID 72 (R): H 8.580 8.580 9.014 -0.434 N HA C CA CB H RESID 3 (I): -1.843 -0.020 -1.021 0.102 1.476 0.221 RESID 4 (F): -0.799 0.055 -0.312 -0.239 -0.556 0.093 RESID 5 (V): 2.239 -0.058 0.221 -0.519 -0.542 0.868 RESID 6 (K): -1.085 0.288 0.027 -0.938 1.173 -0.243 RESID 7 (T): -4.411 0.566 0.360 -0.558 1.163 0.020 RESID 8 (L): 0.341 0.165 0.480 -0.092 0.181 0.552 RESID 9 (T): -1.221 0.131 -0.676 -0.146 0.866 -0.180 RESID 10 (G): -1.481 ----- -0.311 0.428 ----- -0.024 RESID 11 (K): 0.539 0.207 0.474 -0.686 0.103 -0.660 RESID 12 (T): 0.546 0.197 -0.122 0.889 0.411 0.415 RESID 13 (I): 3.455 -0.123 0.234 0.352 1.026 0.937 RESID 14 (T): 1.698 0.185 -0.080 -0.391 0.251 0.349 RESID 15 (L): -2.534 0.143 -0.753 -0.737 3.574 0.181 RESID 16 (E): -2.474 0.224 0.359 0.699 0.605 -0.471 RESID 17 (V): -0.987 -0.257 -0.557 -0.343 1.060 0.553 RESID 18 (E): 0.765 0.273 1.804 -0.886 -2.542 0.164 RESID 19 (P): ----- -0.196 -2.647 0.277 -0.062 ----- RESID 20 (S): -8.187 0.187 0.008 -2.745 0.492 -0.943 RESID 21 (D): 1.135 -0.015 0.390 0.676 -0.546 0.070 RESID 22 (T): -4.803 0.319 0.805 -2.072 1.463 -0.491 RESID 23 (I): -0.940 -0.181 1.455 0.564 -1.915 0.290 RESID 24 (E): -0.427 -0.025 -0.171 0.190 -1.065 1.468 RESID 25 (N): 3.207 -0.011 0.587 0.361 0.400 -0.226 RESID 26 (V): 1.232 -0.089 0.000 0.640 -0.831 0.129 RESID 27 (K): -0.066 0.540 1.603 -0.281 1.578 0.753 RESID 28 (A): 2.330 0.132 1.199 0.328 -0.584 -0.061 RESID 29 (K): 0.976 0.103 1.430 0.378 0.770 0.199 RESID 30 (I): -0.235 -0.029 0.687 0.377 -0.757 0.138 RESID 31 (Q): 3.991 -0.147 0.548 0.803 -0.711 0.150 RESID 32 (D): 0.414 -0.063 -0.710 0.385 -0.215 0.287 RESID 33 (K): -3.172 -0.002 -0.424 0.093 0.410 -0.169 RESID 34 (E): -1.707 0.231 0.396 -1.042 1.766 0.540 RESID 35 (G): 0.001 ----- -0.463 0.507 ----- 0.519 RESID 36 (I): -1.204 0.076 -0.479 -0.213 2.302 -1.480 RESID 37 (P): ----- -0.081 1.333 0.133 0.675 ----- RESID 38 (P): ----- -0.045 -0.057 0.877 1.039 ----- RESID 39 (D): -4.250 0.272 -0.493 -1.642 -0.920 -0.297 RESID 40 (Q): 0.187 0.271 -1.538 -0.998 0.924 -0.292 RESID 41 (Q): -1.324 -0.275 0.594 0.056 2.104 0.161 RESID 42 (R): 0.425 -0.114 -0.811 0.216 -1.936 0.656 RESID 43 (L): -1.255 ----- -0.946 -0.922 3.041 0.404 RESID 44 (I): -0.493 0.021 0.887 -0.449 2.806 0.577 RESID 45 (F): -2.423 0.357 0.344 0.732 1.120 0.230 RESID 46 (A): 3.121 0.045 -0.025 0.029 0.437 -0.243 RESID 47 (G): -1.123 ----- -0.399 0.503 ----- -0.308 RESID 48 (K): -0.529 0.038 -0.889 -0.340 0.644 0.002 RESID 49 (Q): -1.059 -0.206 -0.203 -0.089 -0.682 0.085 RESID 50 (L): -0.075 -0.136 1.215 0.758 -1.331 -0.152 RESID 51 (E): 0.040 0.000 -0.117 0.915 -1.474 0.385 RESID 52 (D): -3.719 -0.300 0.731 1.284 -0.222 -0.631 RESID 53 (G): 0.856 ----- 0.522 0.368 ----- 0.898 RESID 54 (R): -1.198 0.013 0.219 -0.035 -0.194 0.091 RESID 55 (T): -4.444 0.400 -0.261 -0.632 1.782 -0.119 RESID 56 (L): -3.228 0.042 2.328 0.514 -0.909 -0.255 RESID 57 (S): -1.336 0.147 1.491 -0.777 -0.090 0.386 RESID 58 (D): 1.371 0.023 0.739 0.481 -0.324 0.058 RESID 59 (Y): 0.783 0.047 -0.605 0.875 1.905 -0.139 RESID 60 (N): -1.620 -0.034 -0.179 0.307 -0.488 0.461 RESID 61 (I): -0.735 -0.633 -0.700 1.760 -0.447 -0.563 RESID 62 (Q): -0.220 -0.200 0.543 0.097 0.486 -0.630 RESID 63 (K): -2.945 0.044 -0.700 -0.051 1.324 -0.161 RESID 64 (E): -2.793 -0.195 -0.388 0.161 -2.083 0.429 RESID 65 (S): -0.268 0.085 -1.197 2.663 0.933 0.035 RESID 66 (T): -2.850 0.240 0.388 0.228 0.026 0.263 RESID 67 (L): -0.307 0.374 -0.176 -0.007 0.251 0.546 RESID 68 (H): 1.709 -0.238 -1.470 1.173 -2.663 0.800 RESID 69 (L): 3.007 0.041 0.863 -1.038 -0.813 -0.322 RESID 70 (V): 2.858 -0.335 0.579 0.982 -0.601 1.029 RESID 71 (L): -1.887 -0.036 2.299 0.142 -2.076 -0.190 RESID 72 (R): -2.608 -0.376 -0.078 1.341 1.070 -0.434 DATA CS_STAT_INFO N RMS: 2.351 ppm Count: 68 Average Difference: 0.563 +/- 2.300 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 74 Average Difference: -0.048 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.893 ppm Count: 71 Average Difference: -0.128 +/- 0.890 ppm DATA CS_STAT_INFO CA RMS: 0.832 ppm Count: 71 Average Difference: -0.090 +/- 0.833 ppm DATA CS_STAT_INFO CB RMS: 1.309 ppm Count: 67 Average Difference: -0.194 +/- 1.304 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 68 Average Difference: -0.109 +/- 0.497 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.597 0.623 RESID 2 (Q): HA 5.249 5.249 4.470 0.779 RESID 2 (Q): C 175.920 175.920 174.375 1.545 RESID 2 (Q): CA 55.080 55.080 56.133 -1.054 RESID 2 (Q): CB 30.760 30.760 29.264 1.496 RESID 2 (Q): H 8.900 8.900 8.370 0.530 RESID 3 (I): N 115.340 115.340 116.012 -0.672 RESID 3 (I): HA 4.213 4.213 4.202 0.011 RESID 3 (I): C 172.450 172.450 173.463 -1.013 RESID 3 (I): CA 59.570 59.570 59.572 -0.002 RESID 3 (I): CB 42.210 42.210 41.729 0.481 RESID 3 (I): H 8.320 8.320 7.850 0.470 RESID 4 (F): N 118.110 118.110 120.753 -2.643 RESID 4 (F): HA 5.630 5.630 5.358 0.272 RESID 4 (F): C 175.320 175.320 175.411 -0.091 RESID 4 (F): CA 55.210 55.210 55.328 -0.118 RESID 4 (F): CB 41.480 41.480 42.188 -0.708 RESID 4 (F): H 8.610 8.610 9.062 -0.452 RESID 5 (V): N 121.000 121.000 121.034 -0.034 RESID 5 (V): HA 4.725 4.725 5.012 -0.287 RESID 5 (V): C 174.870 174.870 174.676 0.194 RESID 5 (V): CA 60.620 60.620 60.975 -0.355 RESID 5 (V): CB 34.230 34.230 34.592 -0.362 RESID 5 (V): H 9.300 9.300 8.921 0.379 RESID 6 (K): N 127.520 127.520 129.203 -1.683 RESID 6 (K): HA 5.367 5.367 5.299 0.068 RESID 6 (K): C 177.140 177.140 176.416 0.724 RESID 6 (K): CA 54.520 54.520 54.556 -0.035 RESID 6 (K): CB 35.050 35.050 34.835 0.215 RESID 6 (K): H 8.820 8.820 8.788 0.032 RESID 7 (T): N 115.400 115.400 118.254 -2.854 RESID 7 (T): HA 4.970 4.970 4.523 0.447 RESID 7 (T): C 176.910 176.910 175.693 1.217 RESID 7 (T): CA 60.470 60.470 60.293 0.177 RESID 7 (T): CB 70.630 70.630 70.295 0.335 RESID 7 (T): H 8.730 8.730 8.372 0.358 RESID 8 (L): N 121.330 121.330 120.186 1.144 RESID 8 (L): HA 4.310 4.310 4.390 -0.080 RESID 8 (L): C 178.800 178.800 177.457 1.343 RESID 8 (L): CA 57.580 57.580 56.824 0.756 RESID 8 (L): CB 41.970 41.970 42.151 -0.181 RESID 8 (L): H 9.100 9.100 8.797 0.303 RESID 9 (T): N 105.590 105.590 109.334 -3.744 RESID 9 (T): HA 4.428 4.428 4.400 0.028 RESID 9 (T): C 175.520 175.520 175.586 -0.066 RESID 9 (T): CA 61.400 61.400 61.299 0.101 RESID 9 (T): CB 69.140 69.140 69.094 0.046 RESID 9 (T): H 7.630 7.630 7.663 -0.033 RESID 10 (G): N 108.890 108.890 111.685 -2.795 RESID 10 (G): C 174.070 174.070 174.290 -0.220 RESID 10 (G): CA 45.460 45.460 45.032 0.428 RESID 10 (G): H 7.810 7.810 7.856 -0.046 RESID 11 (K): N 121.600 121.600 121.905 -0.305 RESID 11 (K): HA 4.361 4.361 4.474 -0.113 RESID 11 (K): C 175.940 175.940 175.523 0.417 RESID 11 (K): CA 56.280 56.280 55.607 0.673 RESID 11 (K): CB 33.200 33.200 33.394 -0.194 RESID 11 (K): H 7.280 7.280 7.735 -0.455 RESID 12 (T): N 120.440 120.440 119.166 1.274 RESID 12 (T): HA 5.046 5.046 5.124 -0.078 RESID 12 (T): C 174.320 174.320 174.172 0.148 RESID 12 (T): CA 62.390 62.390 61.278 1.113 RESID 12 (T): CB 69.910 69.910 70.149 -0.239 RESID 12 (T): H 8.650 8.650 8.358 0.292 RESID 13 (I): N 127.110 127.110 128.058 -0.948 RESID 13 (I): HA 4.544 4.544 4.495 0.049 RESID 13 (I): C 175.220 175.220 175.220 0.000 RESID 13 (I): CA 59.980 59.980 60.608 -0.629 RESID 13 (I): CB 40.950 40.950 41.562 -0.612 RESID 13 (I): H 9.450 9.450 9.066 0.384 RESID 14 (T): N 121.520 121.520 124.233 -2.713 RESID 14 (T): HA 4.964 4.964 4.592 0.372 RESID 14 (T): C 173.790 173.790 174.223 -0.433 RESID 14 (T): CA 61.940 61.940 62.875 -0.935 RESID 14 (T): CB 69.650 69.650 69.064 0.586 RESID 14 (T): H 8.710 8.710 8.608 0.102 RESID 15 (L): N 124.800 124.800 128.032 -3.232 RESID 15 (L): HA 4.780 4.780 4.550 0.230 RESID 15 (L): C 174.670 174.670 176.089 -1.419 RESID 15 (L): CA 52.830 52.830 53.901 -1.071 RESID 15 (L): CB 47.070 47.070 43.187 3.883 RESID 15 (L): H 8.710 8.710 8.637 0.073 RESID 16 (E): N 122.160 122.160 122.165 -0.005 RESID 16 (E): HA 4.917 4.917 4.640 0.277 RESID 16 (E): C 175.860 175.860 175.148 0.712 RESID 16 (E): CA 54.820 54.820 54.856 -0.036 RESID 16 (E): CB 29.450 29.450 30.233 -0.783 RESID 16 (E): H 8.140 8.140 8.639 -0.499 RESID 17 (V): N 117.210 117.210 118.912 -1.702 RESID 17 (V): HA 4.714 4.714 4.493 0.221 RESID 17 (V): C 174.160 174.160 174.116 0.044 RESID 17 (V): CA 58.430 58.430 59.142 -0.712 RESID 17 (V): CB 36.400 36.400 34.609 1.791 RESID 17 (V): H 8.900 8.900 7.762 1.138 RESID 18 (E): N 118.990 118.990 121.324 -2.334 RESID 18 (E): HA 5.079 5.079 4.614 0.465 RESID 18 (E): C 176.160 176.160 175.499 0.661 RESID 18 (E): CA 52.720 52.720 53.390 -0.670 RESID 18 (E): CB 30.310 30.310 29.874 0.436 RESID 18 (E): H 8.640 8.640 8.485 0.155 RESID 19 (P): HA 4.141 4.141 4.418 -0.277 RESID 19 (P): C 175.310 175.310 177.963 -2.653 RESID 19 (P): CA 65.470 65.470 64.689 0.781 RESID 19 (P): CB 31.950 31.950 32.442 -0.492 RESID 20 (S): N 103.400 103.400 113.921 -10.521 RESID 20 (S): HA 4.370 4.370 4.175 0.195 RESID 20 (S): C 174.660 174.660 174.464 0.196 RESID 20 (S): CA 57.400 57.400 60.035 -2.635 RESID 20 (S): CB 63.370 63.370 62.926 0.444 RESID 20 (S): H 7.040 7.040 7.896 -0.856 RESID 21 (D): N 123.480 123.480 121.895 1.585 RESID 21 (D): HA 4.695 4.695 4.449 0.246 RESID 21 (D): C 176.360 176.360 176.660 -0.300 RESID 21 (D): CA 55.700 55.700 55.701 -0.001 RESID 21 (D): CB 40.800 40.800 41.297 -0.497 RESID 21 (D): H 8.030 8.030 7.813 0.217 RESID 22 (T): N 108.800 108.800 113.890 -5.090 RESID 22 (T): HA 4.920 4.920 4.745 0.175 RESID 22 (T): C 176.750 176.750 175.570 1.180 RESID 22 (T): CA 59.690 59.690 60.577 -0.887 RESID 22 (T): CB 71.200 71.200 71.250 -0.050 RESID 22 (T): H 7.900 7.900 8.155 -0.255 RESID 23 (I): N 121.190 121.190 120.929 0.261 RESID 23 (I): HA 3.657 3.657 3.846 -0.189 RESID 23 (I): C 179.040 179.040 177.317 1.723 RESID 23 (I): CA 62.260 62.260 63.942 -1.682 RESID 23 (I): CB 34.350 34.350 37.982 -3.632 RESID 23 (I): H 8.560 8.560 8.935 -0.375 RESID 24 (E): N 120.830 120.830 121.062 -0.232 RESID 24 (E): HA 3.917 3.917 3.948 -0.031 RESID 24 (E): C 178.640 178.640 178.410 0.230 RESID 24 (E): CA 60.220 60.220 60.160 0.060 RESID 24 (E): CB 28.280 28.280 29.333 -1.053 RESID 24 (E): H 9.760 9.760 8.136 1.624 RESID 25 (N): N 120.570 120.570 118.150 2.420 RESID 25 (N): HA 4.525 4.525 4.513 0.012 RESID 25 (N): C 178.380 178.380 178.170 0.210 RESID 25 (N): CA 56.060 56.060 56.062 -0.002 RESID 25 (N): CB 38.450 38.450 38.443 0.007 RESID 25 (N): H 7.920 7.920 7.687 0.233 RESID 26 (V): N 121.710 121.710 121.880 -0.170 RESID 26 (V): HA 3.397 3.397 3.550 -0.153 RESID 26 (V): C 177.950 177.950 177.226 0.724 RESID 26 (V): CA 67.660 67.660 66.805 0.856 RESID 26 (V): CB 30.840 30.840 31.696 -0.856 RESID 26 (V): H 8.070 8.070 7.561 0.509 RESID 27 (K): N 118.860 118.860 120.296 -1.436 RESID 27 (K): HA 4.580 4.580 4.229 0.351 RESID 27 (K): C 180.550 180.550 179.177 1.373 RESID 27 (K): CA 59.250 59.250 59.782 -0.532 RESID 27 (K): CB 33.730 33.730 32.337 1.393 RESID 27 (K): H 8.560 8.560 8.486 0.074 RESID 28 (A): N 123.440 123.440 120.074 3.366 RESID 28 (A): HA 4.160 4.160 4.103 0.057 RESID 28 (A): C 180.300 180.300 179.113 1.187 RESID 28 (A): CA 55.370 55.370 54.885 0.485 RESID 28 (A): CB 17.710 17.710 18.470 -0.760 RESID 28 (A): H 8.060 8.060 8.587 -0.527 RESID 29 (K): N 119.940 119.940 118.789 1.151 RESID 29 (K): HA 4.207 4.207 4.164 0.043 RESID 29 (K): C 180.320 180.320 178.865 1.455 RESID 29 (K): CA 59.650 59.650 58.627 1.023 RESID 29 (K): CB 33.290 33.290 32.546 0.744 RESID 29 (K): H 7.850 7.850 7.385 0.465 RESID 30 (I): N 121.080 121.080 121.289 -0.209 RESID 30 (I): HA 3.507 3.507 3.542 -0.035 RESID 30 (I): C 178.310 178.310 177.406 0.904 RESID 30 (I): CA 66.150 66.150 65.421 0.729 RESID 30 (I): CB 36.800 36.800 37.574 -0.774 RESID 30 (I): H 8.280 8.280 8.573 -0.293 RESID 31 (Q): N 123.490 123.490 118.913 4.577 RESID 31 (Q): HA 3.829 3.829 3.876 -0.047 RESID 31 (Q): C 178.890 178.890 177.808 1.082 RESID 31 (Q): CA 60.000 60.000 58.850 1.150 RESID 31 (Q): CB 27.720 27.720 28.511 -0.791 RESID 31 (Q): H 8.580 8.580 7.762 0.818 RESID 32 (D): N 119.360 119.360 118.493 0.867 RESID 32 (D): HA 4.354 4.354 4.399 -0.045 RESID 32 (D): C 177.250 177.250 178.096 -0.846 RESID 32 (D): CA 57.190 57.190 56.813 0.377 RESID 32 (D): CB 40.580 40.580 40.543 0.037 RESID 32 (D): H 8.010 8.010 7.725 0.285 RESID 33 (K): N 115.130 115.130 118.148 -3.018 RESID 33 (K): HA 4.337 4.337 4.227 0.110 RESID 33 (K): C 177.870 177.870 178.169 -0.299 RESID 33 (K): CA 58.050 58.050 58.082 -0.032 RESID 33 (K): CB 34.170 34.170 33.037 1.133 RESID 33 (K): H 7.430 7.430 7.760 -0.330 RESID 34 (E): N 113.870 113.870 115.076 -1.206 RESID 34 (E): HA 4.625 4.625 4.508 0.117 RESID 34 (E): C 177.840 177.840 177.027 0.813 RESID 34 (E): CA 55.170 55.170 56.278 -1.108 RESID 34 (E): CB 32.660 32.660 32.514 0.146 RESID 34 (E): H 8.740 8.740 7.774 0.966 RESID 35 (G): N 108.650 108.650 108.550 0.100 RESID 35 (G): C 173.960 173.960 174.393 -0.433 RESID 35 (G): CA 46.080 46.080 45.181 0.899 RESID 35 (G): H 8.530 8.530 7.958 0.572 RESID 36 (I): N 119.880 119.880 123.197 -3.317 RESID 36 (I): HA 4.445 4.445 4.330 0.115 RESID 36 (I): C 173.590 173.590 174.673 -1.083 RESID 36 (I): CA 57.750 57.750 57.830 -0.080 RESID 36 (I): CB 40.580 40.580 39.003 1.577 RESID 36 (I): H 6.150 6.150 7.820 -1.670 RESID 37 (P): HA 4.634 4.634 5.078 -0.444 RESID 37 (P): C 176.940 176.940 176.129 0.811 RESID 37 (P): CA 61.660 61.660 60.811 0.849 RESID 37 (P): CB 31.850 31.850 31.218 0.632 RESID 38 (P): HA 4.117 4.117 4.164 -0.047 RESID 38 (P): C 178.320 178.320 178.426 -0.106 RESID 38 (P): CA 66.260 66.260 65.351 0.909 RESID 38 (P): CB 32.890 32.890 31.669 1.220 RESID 39 (D): N 113.380 113.380 118.507 -5.127 RESID 39 (D): HA 4.430 4.430 4.228 0.202 RESID 39 (D): C 177.090 177.090 176.950 0.140 RESID 39 (D): CA 55.640 55.640 56.806 -1.166 RESID 39 (D): CB 39.540 39.540 40.167 -0.627 RESID 39 (D): H 8.550 8.550 8.676 -0.126 RESID 40 (Q): N 116.780 116.780 115.580 1.200 RESID 40 (Q): HA 4.464 4.464 4.390 0.074 RESID 40 (Q): C 175.380 175.380 176.048 -0.668 RESID 40 (Q): CA 55.640 55.640 55.673 -0.033 RESID 40 (Q): CB 30.140 30.140 29.092 1.048 RESID 40 (Q): H 7.820 7.820 8.012 -0.192 RESID 41 (Q): N 117.720 117.720 119.207 -1.487 RESID 41 (Q): HA 4.244 4.244 4.617 -0.373 RESID 41 (Q): C 176.300 176.300 174.983 1.317 RESID 41 (Q): CA 56.470 56.470 55.477 0.993 RESID 41 (Q): CB 31.650 31.650 30.272 1.378 RESID 41 (Q): H 7.480 7.480 7.330 0.150 RESID 42 (R): N 122.680 122.680 123.239 -0.559 RESID 42 (R): HA 4.500 4.500 4.629 -0.129 RESID 42 (R): C 174.050 174.050 173.894 0.156 RESID 42 (R): CA 55.050 55.050 54.419 0.631 RESID 42 (R): CB 31.750 31.750 33.170 -1.421 RESID 42 (R): H 8.530 8.530 8.202 0.328 RESID 43 (L): N 124.040 124.040 125.108 -1.068 RESID 43 (L): C 175.290 175.290 174.943 0.347 RESID 43 (L): CA 52.980 52.980 53.988 -1.008 RESID 43 (L): CB 45.790 45.790 44.739 1.051 RESID 43 (L): H 8.820 8.820 8.612 0.208 RESID 44 (I): N 121.920 121.920 123.789 -1.869 RESID 44 (I): HA 4.992 4.992 4.656 0.336 RESID 44 (I): C 176.060 176.060 174.015 2.045 RESID 44 (I): CA 58.980 58.980 60.423 -1.443 RESID 44 (I): CB 41.420 41.420 40.422 0.998 RESID 44 (I): H 9.030 9.030 8.480 0.550 RESID 45 (F): N 125.390 125.390 127.845 -2.455 RESID 45 (F): HA 5.045 5.045 5.000 0.045 RESID 45 (F): C 174.470 174.470 174.628 -0.158 RESID 45 (F): CA 57.020 57.020 56.412 0.608 RESID 45 (F): CB 43.760 43.760 43.202 0.558 RESID 45 (F): H 8.830 8.830 8.390 0.440 RESID 46 (A): N 132.200 132.200 129.342 2.858 RESID 46 (A): HA 3.690 3.690 3.504 0.186 RESID 46 (A): C 177.290 177.290 177.326 -0.036 RESID 46 (A): CA 52.540 52.540 52.936 -0.396 RESID 46 (A): CB 16.570 16.570 16.709 -0.139 RESID 46 (A): H 8.810 8.810 8.007 0.803 RESID 47 (G): N 102.340 102.340 103.477 -1.137 RESID 47 (G): C 173.810 173.810 174.132 -0.322 RESID 47 (G): CA 45.350 45.350 45.170 0.180 RESID 47 (G): H 8.130 8.130 8.261 -0.131 RESID 48 (K): N 121.570 121.570 121.033 0.537 RESID 48 (K): HA 4.622 4.622 4.586 0.036 RESID 48 (K): C 174.700 174.700 175.451 -0.751 RESID 48 (K): CA 54.550 54.550 54.947 -0.397 RESID 48 (K): CB 34.530 34.530 34.097 0.433 RESID 48 (K): H 7.980 7.980 7.873 0.107 RESID 49 (Q): N 122.410 122.410 125.180 -2.770 RESID 49 (Q): HA 4.560 4.560 4.688 -0.128 RESID 49 (Q): C 175.670 175.670 176.492 -0.822 RESID 49 (Q): CA 55.740 55.740 55.907 -0.168 RESID 49 (Q): CB 29.000 29.000 28.723 0.277 RESID 49 (Q): H 8.600 8.600 8.657 -0.057 RESID 50 (L): N 125.520 125.520 126.451 -0.931 RESID 50 (L): HA 4.090 4.090 4.006 0.084 RESID 50 (L): C 176.660 176.660 176.516 0.144 RESID 50 (L): CA 54.240 54.240 53.935 0.305 RESID 50 (L): CB 41.570 41.570 40.165 1.405 RESID 50 (L): H 8.530 8.530 8.125 0.405 RESID 51 (E): N 122.940 122.940 125.578 -2.638 RESID 51 (E): HA 4.488 4.488 4.071 0.417 RESID 51 (E): C 175.870 175.870 177.080 -1.210 RESID 51 (E): CA 55.960 55.960 57.207 -1.247 RESID 51 (E): CB 31.570 31.570 30.662 0.908 RESID 51 (E): H 8.400 8.400 8.369 0.031 RESID 52 (D): N 120.030 120.030 126.074 -6.044 RESID 52 (D): HA 4.359 4.359 4.660 -0.301 RESID 52 (D): C 177.330 177.330 177.154 0.176 RESID 52 (D): CA 56.960 56.960 56.609 0.351 RESID 52 (D): CB 40.850 40.850 40.717 0.133 RESID 52 (D): H 8.160 8.160 8.896 -0.736 RESID 53 (G): N 106.660 106.660 106.049 0.611 RESID 53 (G): C 174.870 174.870 174.265 0.605 RESID 53 (G): CA 45.170 45.170 44.684 0.486 RESID 53 (G): H 9.390 9.390 8.180 1.210 RESID 54 (R): N 119.050 119.050 119.726 -0.676 RESID 54 (R): HA 4.695 4.695 4.700 -0.005 RESID 54 (R): C 175.350 175.350 176.220 -0.870 RESID 54 (R): CA 54.390 54.390 52.374 2.016 RESID 54 (R): CB 32.650 32.650 31.185 1.465 RESID 54 (R): H 7.460 7.460 7.377 0.083 RESID 55 (T): N 108.400 108.400 113.642 -5.242 RESID 55 (T): HA 5.240 5.240 4.879 0.361 RESID 55 (T): C 176.560 176.560 176.147 0.413 RESID 55 (T): CA 59.690 59.690 61.236 -1.546 RESID 55 (T): CB 72.260 72.260 70.412 1.848 RESID 55 (T): H 8.730 8.730 9.021 -0.291 RESID 56 (L): N 117.920 117.920 122.015 -4.095 RESID 56 (L): HA 4.060 4.060 4.077 -0.017 RESID 56 (L): C 180.810 180.810 179.067 1.743 RESID 56 (L): CA 58.710 58.710 57.558 1.152 RESID 56 (L): CB 40.370 40.370 39.905 0.465 RESID 56 (L): H 8.140 8.140 8.118 0.022 RESID 57 (S): N 113.330 113.330 114.668 -1.338 RESID 57 (S): HA 4.370 4.370 4.178 0.192 RESID 57 (S): C 178.310 178.310 176.814 1.496 RESID 57 (S): CA 61.080 61.080 61.988 -0.908 RESID 57 (S): CB 62.530 62.530 62.920 -0.390 RESID 57 (S): H 8.470 8.470 8.323 0.147 RESID 58 (D): N 124.190 124.190 122.708 1.482 RESID 58 (D): HA 4.296 4.296 4.258 0.038 RESID 58 (D): C 177.400 177.400 177.394 0.006 RESID 58 (D): CA 57.180 57.180 56.946 0.234 RESID 58 (D): CB 40.100 40.100 40.572 -0.472 RESID 58 (D): H 7.930 7.930 7.765 0.165 RESID 59 (Y): N 115.510 115.510 115.044 0.466 RESID 59 (Y): HA 4.670 4.670 4.665 0.005 RESID 59 (Y): C 174.700 174.700 174.667 0.033 RESID 59 (Y): CA 58.250 58.250 57.426 0.824 RESID 59 (Y): CB 40.070 40.070 38.069 2.001 RESID 59 (Y): H 7.250 7.250 7.279 -0.029 RESID 60 (N): N 115.900 115.900 115.518 0.382 RESID 60 (N): HA 4.355 4.355 4.302 0.053 RESID 60 (N): C 174.340 174.340 174.457 -0.117 RESID 60 (N): CA 54.120 54.120 54.328 -0.208 RESID 60 (N): CB 37.410 37.410 37.235 0.175 RESID 60 (N): H 8.150 8.150 7.729 0.421 RESID 61 (I): N 118.600 118.600 119.791 -1.191 RESID 61 (I): HA 3.393 3.393 3.708 -0.315 RESID 61 (I): C 174.610 174.610 175.109 -0.499 RESID 61 (I): CA 62.420 62.420 61.852 0.568 RESID 61 (I): CB 36.740 36.740 37.783 -1.043 RESID 61 (I): H 7.250 7.250 7.875 -0.625 RESID 62 (Q): N 124.740 124.740 126.276 -1.536 RESID 62 (Q): HA 4.506 4.506 4.565 -0.059 RESID 62 (Q): C 175.970 175.970 175.049 0.921 RESID 62 (Q): CA 53.660 53.660 54.300 -0.640 RESID 62 (Q): CB 31.650 31.650 31.817 -0.167 RESID 62 (Q): H 7.610 7.610 8.173 -0.563 RESID 63 (K): N 120.300 120.300 119.175 1.125 RESID 63 (K): HA 4.001 4.001 4.041 -0.040 RESID 63 (K): C 175.810 175.810 177.360 -1.550 RESID 63 (K): CA 57.790 57.790 57.375 0.415 RESID 63 (K): CB 32.650 32.650 32.303 0.347 RESID 63 (K): H 8.490 8.490 8.347 0.143 RESID 64 (E): N 113.950 113.950 119.171 -5.221 RESID 64 (E): HA 3.465 3.465 3.552 -0.087 RESID 64 (E): C 175.250 175.250 175.226 0.024 RESID 64 (E): CA 57.890 57.890 57.462 0.428 RESID 64 (E): CB 25.900 25.900 28.151 -2.252 RESID 64 (E): H 9.280 9.280 8.510 0.770 RESID 65 (S): N 114.730 114.730 113.536 1.194 RESID 65 (S): HA 4.640 4.640 4.771 -0.131 RESID 65 (S): C 172.160 172.160 173.448 -1.288 RESID 65 (S): CA 60.890 60.890 58.637 2.253 RESID 65 (S): CB 64.910 64.910 65.257 -0.347 RESID 65 (S): H 7.670 7.670 7.499 0.171 RESID 66 (T): N 117.110 117.110 117.940 -0.830 RESID 66 (T): HA 5.270 5.270 5.019 0.251 RESID 66 (T): C 173.950 173.950 173.345 0.605 RESID 66 (T): CA 62.340 62.340 62.435 -0.095 RESID 66 (T): CB 70.080 70.080 70.519 -0.439 RESID 66 (T): H 8.730 8.730 8.704 0.026 RESID 67 (L): N 127.110 127.110 127.966 -0.856 RESID 67 (L): HA 5.060 5.060 5.140 -0.080 RESID 67 (L): C 175.770 175.770 175.249 0.521 RESID 67 (L): CA 53.900 53.900 54.073 -0.173 RESID 67 (L): CB 44.260 44.260 44.223 0.037 RESID 67 (L): H 9.410 9.410 9.298 0.112 RESID 68 (H): N 118.380 118.380 124.371 -5.991 RESID 68 (H): HA 5.240 5.240 5.279 -0.039 RESID 68 (H): C 173.150 173.150 174.007 -0.857 RESID 68 (H): CA 55.000 55.000 54.261 0.739 RESID 68 (H): CB 30.530 30.530 31.101 -0.570 RESID 68 (H): H 9.230 9.230 9.133 0.097 RESID 69 (L): N 124.460 124.460 129.445 -4.985 RESID 69 (L): HA 5.190 5.190 4.848 0.342 RESID 69 (L): C 175.270 175.270 175.200 0.070 RESID 69 (L): CA 53.890 53.890 53.910 -0.020 RESID 69 (L): CB 44.380 44.380 43.338 1.042 RESID 69 (L): H 8.340 8.340 7.773 0.567 RESID 70 (V): N 126.940 126.940 127.890 -0.950 RESID 70 (V): HA 4.350 4.350 4.211 0.139 RESID 70 (V): C 174.000 174.000 174.668 -0.668 RESID 70 (V): CA 60.800 60.800 60.544 0.256 RESID 70 (V): CB 34.910 34.910 32.884 2.026 RESID 70 (V): H 9.200 9.200 8.784 0.416 RESID 71 (L): N 123.130 123.130 126.553 -3.423 RESID 71 (L): HA 5.060 5.060 4.726 0.334 RESID 71 (L): C 177.830 177.830 176.867 0.963 RESID 71 (L): CA 53.940 53.940 54.166 -0.226 RESID 71 (L): CB 42.850 42.850 42.657 0.193 RESID 71 (L): H 8.120 8.120 8.529 -0.409 RESID 72 (R): N 123.490 123.490 125.332 -1.842 RESID 72 (R): HA 4.301 4.301 4.497 -0.196 RESID 72 (R): C 175.350 175.350 175.036 0.314 RESID 72 (R): CA 55.610 55.610 55.978 -0.368 RESID 72 (R): CB 31.350 31.350 32.363 -1.013 RESID 72 (R): H 8.580 8.580 8.563 0.017 N HA C CA CB H RESID 3 (I): -0.672 0.011 -1.013 -0.002 0.481 0.470 RESID 4 (F): -2.643 0.272 -0.091 -0.118 -0.708 -0.452 RESID 5 (V): -0.034 -0.287 0.194 -0.355 -0.362 0.379 RESID 6 (K): -1.683 0.068 0.724 -0.035 0.215 0.032 RESID 7 (T): -2.854 0.447 1.217 0.177 0.335 0.358 RESID 8 (L): 1.144 -0.080 1.343 0.756 -0.181 0.303 RESID 9 (T): -3.744 0.028 -0.066 0.101 0.046 -0.033 RESID 10 (G): -2.795 ----- -0.220 0.428 ----- -0.046 RESID 11 (K): -0.305 -0.113 0.417 0.673 -0.194 -0.455 RESID 12 (T): 1.274 -0.078 0.148 1.113 -0.239 0.292 RESID 13 (I): -0.948 0.049 0.000 -0.629 -0.612 0.384 RESID 14 (T): -2.713 0.372 -0.433 -0.935 0.586 0.102 RESID 15 (L): -3.232 0.230 -1.419 -1.071 3.883 0.073 RESID 16 (E): -0.005 0.277 0.712 -0.036 -0.783 -0.499 RESID 17 (V): -1.702 0.221 0.044 -0.712 1.791 1.138 RESID 18 (E): -2.334 0.465 0.661 -0.670 0.436 0.155 RESID 19 (P): ----- -0.277 -2.653 0.781 -0.492 ----- RESID 20 (S): -10.521 0.195 0.196 -2.635 0.444 -0.856 RESID 21 (D): 1.585 0.246 -0.300 -0.001 -0.497 0.217 RESID 22 (T): -5.090 0.175 1.180 -0.887 -0.050 -0.255 RESID 23 (I): 0.261 -0.189 1.723 -1.682 -3.632 -0.375 RESID 24 (E): -0.232 -0.031 0.230 0.060 -1.053 1.624 RESID 25 (N): 2.420 0.012 0.210 -0.002 0.007 0.233 RESID 26 (V): -0.170 -0.153 0.724 0.856 -0.856 0.509 RESID 27 (K): -1.436 0.351 1.373 -0.532 1.393 0.074 RESID 28 (A): 3.366 0.057 1.187 0.485 -0.760 -0.527 RESID 29 (K): 1.151 0.043 1.455 1.023 0.744 0.465 RESID 30 (I): -0.209 -0.035 0.904 0.729 -0.774 -0.293 RESID 31 (Q): 4.577 -0.047 1.082 1.150 -0.791 0.818 RESID 32 (D): 0.867 -0.045 -0.846 0.377 0.037 0.285 RESID 33 (K): -3.018 0.110 -0.299 -0.032 1.133 -0.330 RESID 34 (E): -1.206 0.117 0.813 -1.108 0.146 0.966 RESID 35 (G): 0.100 ----- -0.433 0.899 ----- 0.572 RESID 36 (I): -3.317 0.115 -1.083 -0.080 1.577 -1.670 RESID 37 (P): ----- -0.444 0.811 0.849 0.632 ----- RESID 38 (P): ----- -0.047 -0.106 0.909 1.220 ----- RESID 39 (D): -5.127 0.202 0.140 -1.166 -0.627 -0.126 RESID 40 (Q): 1.200 0.074 -0.668 -0.033 1.048 -0.192 RESID 41 (Q): -1.487 -0.373 1.317 0.993 1.378 0.150 RESID 42 (R): -0.559 -0.129 0.156 0.631 -1.421 0.328 RESID 43 (L): -1.068 ----- 0.347 -1.008 1.051 0.208 RESID 44 (I): -1.869 0.336 2.045 -1.443 0.998 0.550 RESID 45 (F): -2.455 0.045 -0.158 0.608 0.558 0.440 RESID 46 (A): 2.858 0.186 -0.036 -0.396 -0.139 0.803 RESID 47 (G): -1.137 ----- -0.322 0.180 ----- -0.131 RESID 48 (K): 0.537 0.036 -0.751 -0.397 0.433 0.107 RESID 49 (Q): -2.770 -0.128 -0.822 -0.168 0.277 -0.057 RESID 50 (L): -0.931 0.084 0.144 0.305 1.405 0.405 RESID 51 (E): -2.638 0.417 -1.210 -1.247 0.908 0.031 RESID 52 (D): -6.044 -0.301 0.176 0.351 0.133 -0.736 RESID 53 (G): 0.611 ----- 0.605 0.486 ----- 1.210 RESID 54 (R): -0.676 -0.005 -0.870 2.016 1.465 0.083 RESID 55 (T): -5.242 0.361 0.413 -1.546 1.848 -0.291 RESID 56 (L): -4.095 -0.017 1.743 1.152 0.465 0.022 RESID 57 (S): -1.338 0.192 1.496 -0.908 -0.390 0.147 RESID 58 (D): 1.482 0.038 0.006 0.234 -0.472 0.165 RESID 59 (Y): 0.466 0.005 0.033 0.824 2.001 -0.029 RESID 60 (N): 0.382 0.053 -0.117 -0.208 0.175 0.421 RESID 61 (I): -1.191 -0.315 -0.499 0.568 -1.043 -0.625 RESID 62 (Q): -1.536 -0.059 0.921 -0.640 -0.167 -0.563 RESID 63 (K): 1.125 -0.040 -1.550 0.415 0.347 0.143 RESID 64 (E): -5.221 -0.087 0.024 0.428 -2.252 0.770 RESID 65 (S): 1.194 -0.131 -1.288 2.253 -0.347 0.171 RESID 66 (T): -0.830 0.251 0.605 -0.095 -0.439 0.026 RESID 67 (L): -0.856 -0.080 0.521 -0.173 0.037 0.112 RESID 68 (H): -5.991 -0.039 -0.857 0.739 -0.570 0.097 RESID 69 (L): -4.985 0.342 0.070 -0.020 1.042 0.567 RESID 70 (V): -0.950 0.139 -0.668 0.256 2.026 0.416 RESID 71 (L): -3.423 0.334 0.963 -0.226 0.193 -0.409 RESID 72 (R): -1.842 -0.196 0.314 -0.368 -1.013 0.017 DATA CS_STAT_INFO N RMS: 2.812 ppm Count: 68 Average Difference: 1.293 +/- 2.516 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 74 Average Difference: -0.088 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.902 ppm Count: 71 Average Difference: -0.171 +/- 0.891 ppm DATA CS_STAT_INFO CA RMS: 0.849 ppm Count: 71 Average Difference: -0.017 +/- 0.855 ppm DATA CS_STAT_INFO CB RMS: 1.114 ppm Count: 67 Average Difference: -0.202 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 68 Average Difference: -0.124 +/- 0.510 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.292 3.928 RESID 2 (Q): HA 5.249 5.249 5.347 -0.098 RESID 2 (Q): C 175.920 175.920 175.368 0.552 RESID 2 (Q): CA 55.080 55.080 54.040 1.040 RESID 2 (Q): CB 30.760 30.760 31.305 -0.545 RESID 2 (Q): H 8.900 8.900 8.383 0.517 RESID 3 (I): N 115.340 115.340 116.822 -1.482 RESID 3 (I): HA 4.213 4.213 4.548 -0.335 RESID 3 (I): C 172.450 172.450 173.598 -1.148 RESID 3 (I): CA 59.570 59.570 59.119 0.451 RESID 3 (I): CB 42.210 42.210 40.617 1.593 RESID 3 (I): H 8.320 8.320 7.986 0.334 RESID 4 (F): N 118.110 118.110 119.080 -0.970 RESID 4 (F): HA 5.630 5.630 5.475 0.155 RESID 4 (F): C 175.320 175.320 175.106 0.214 RESID 4 (F): CA 55.210 55.210 55.487 -0.277 RESID 4 (F): CB 41.480 41.480 42.672 -1.192 RESID 4 (F): H 8.610 8.610 8.727 -0.117 RESID 5 (V): N 121.000 121.000 120.941 0.059 RESID 5 (V): HA 4.725 4.725 4.706 0.019 RESID 5 (V): C 174.870 174.870 174.323 0.547 RESID 5 (V): CA 60.620 60.620 61.318 -0.698 RESID 5 (V): CB 34.230 34.230 35.015 -0.785 RESID 5 (V): H 9.300 9.300 8.931 0.369 RESID 6 (K): N 127.520 127.520 128.711 -1.191 RESID 6 (K): HA 5.367 5.367 5.241 0.126 RESID 6 (K): C 177.140 177.140 175.942 1.198 RESID 6 (K): CA 54.520 54.520 54.409 0.111 RESID 6 (K): CB 35.050 35.050 35.713 -0.663 RESID 6 (K): H 8.820 8.820 9.162 -0.342 RESID 7 (T): N 115.400 115.400 118.076 -2.676 RESID 7 (T): HA 4.970 4.970 4.743 0.227 RESID 7 (T): C 176.910 176.910 176.414 0.496 RESID 7 (T): CA 60.470 60.470 60.164 0.306 RESID 7 (T): CB 70.630 70.630 71.502 -0.872 RESID 7 (T): H 8.730 8.730 7.977 0.753 RESID 8 (L): N 121.330 121.330 122.754 -1.424 RESID 8 (L): HA 4.310 4.310 4.010 0.300 RESID 8 (L): C 178.800 178.800 177.541 1.259 RESID 8 (L): CA 57.580 57.580 57.502 0.078 RESID 8 (L): CB 41.970 41.970 41.636 0.334 RESID 8 (L): H 9.100 9.100 8.825 0.275 RESID 9 (T): N 105.590 105.590 106.131 -0.541 RESID 9 (T): HA 4.428 4.428 4.160 0.268 RESID 9 (T): C 175.520 175.520 175.435 0.085 RESID 9 (T): CA 61.400 61.400 62.713 -1.313 RESID 9 (T): CB 69.140 69.140 68.757 0.383 RESID 9 (T): H 7.630 7.630 7.865 -0.235 RESID 10 (G): N 108.890 108.890 109.368 -0.478 RESID 10 (G): C 174.070 174.070 173.571 0.499 RESID 10 (G): CA 45.460 45.460 44.615 0.845 RESID 10 (G): H 7.810 7.810 7.766 0.044 RESID 11 (K): N 121.600 121.600 121.781 -0.181 RESID 11 (K): HA 4.361 4.361 4.741 -0.380 RESID 11 (K): C 175.940 175.940 175.271 0.669 RESID 11 (K): CA 56.280 56.280 54.636 1.644 RESID 11 (K): CB 33.200 33.200 35.124 -1.924 RESID 11 (K): H 7.280 7.280 8.019 -0.739 RESID 12 (T): N 120.440 120.440 115.902 4.538 RESID 12 (T): HA 5.046 5.046 4.970 0.076 RESID 12 (T): C 174.320 174.320 173.704 0.616 RESID 12 (T): CA 62.390 62.390 61.220 1.170 RESID 12 (T): CB 69.910 69.910 70.694 -0.784 RESID 12 (T): H 8.650 8.650 8.357 0.293 RESID 13 (I): N 127.110 127.110 127.322 -0.212 RESID 13 (I): HA 4.544 4.544 4.521 0.023 RESID 13 (I): C 175.220 175.220 175.279 -0.059 RESID 13 (I): CA 59.980 59.980 60.430 -0.450 RESID 13 (I): CB 40.950 40.950 39.504 1.446 RESID 13 (I): H 9.450 9.450 9.206 0.244 RESID 14 (T): N 121.520 121.520 123.812 -2.292 RESID 14 (T): HA 4.964 4.964 4.974 -0.010 RESID 14 (T): C 173.790 173.790 173.841 -0.051 RESID 14 (T): CA 61.940 61.940 62.403 -0.463 RESID 14 (T): CB 69.650 69.650 70.020 -0.370 RESID 14 (T): H 8.710 8.710 8.528 0.182 RESID 15 (L): N 124.800 124.800 125.869 -1.069 RESID 15 (L): HA 4.780 4.780 4.728 0.052 RESID 15 (L): C 174.670 174.670 174.361 0.309 RESID 15 (L): CA 52.830 52.830 54.397 -1.567 RESID 15 (L): CB 47.070 47.070 45.825 1.245 RESID 15 (L): H 8.710 8.710 8.185 0.525 RESID 16 (E): N 122.160 122.160 124.192 -2.032 RESID 16 (E): HA 4.917 4.917 5.119 -0.202 RESID 16 (E): C 175.860 175.860 176.111 -0.251 RESID 16 (E): CA 54.820 54.820 55.352 -0.532 RESID 16 (E): CB 29.450 29.450 30.685 -1.235 RESID 16 (E): H 8.140 8.140 8.604 -0.464 RESID 17 (V): N 117.210 117.210 119.912 -2.702 RESID 17 (V): HA 4.714 4.714 5.127 -0.413 RESID 17 (V): C 174.160 174.160 175.015 -0.855 RESID 17 (V): CA 58.430 58.430 59.091 -0.661 RESID 17 (V): CB 36.400 36.400 35.954 0.446 RESID 17 (V): H 8.900 8.900 8.774 0.126 RESID 18 (E): N 118.990 118.990 121.494 -2.504 RESID 18 (E): HA 5.079 5.079 4.867 0.212 RESID 18 (E): C 176.160 176.160 175.281 0.879 RESID 18 (E): CA 52.720 52.720 52.735 -0.015 RESID 18 (E): CB 30.310 30.310 30.615 -0.305 RESID 18 (E): H 8.640 8.640 8.554 0.086 RESID 19 (P): HA 4.141 4.141 4.238 -0.097 RESID 19 (P): C 175.310 175.310 178.038 -2.728 RESID 19 (P): CA 65.470 65.470 65.637 -0.167 RESID 19 (P): CB 31.950 31.950 31.909 0.041 RESID 20 (S): N 103.400 103.400 109.399 -5.999 RESID 20 (S): HA 4.370 4.370 4.341 0.029 RESID 20 (S): C 174.660 174.660 174.513 0.147 RESID 20 (S): CA 57.400 57.400 59.072 -1.673 RESID 20 (S): CB 63.370 63.370 62.847 0.522 RESID 20 (S): H 7.040 7.040 8.038 -0.998 RESID 21 (D): N 123.480 123.480 124.693 -1.213 RESID 21 (D): HA 4.695 4.695 4.618 0.077 RESID 21 (D): C 176.360 176.360 176.245 0.115 RESID 21 (D): CA 55.700 55.700 55.664 0.035 RESID 21 (D): CB 40.800 40.800 41.548 -0.749 RESID 21 (D): H 8.030 8.030 7.679 0.351 RESID 22 (T): N 108.800 108.800 114.688 -5.888 RESID 22 (T): HA 4.920 4.920 4.504 0.416 RESID 22 (T): C 176.750 176.750 176.088 0.662 RESID 22 (T): CA 59.690 59.690 62.560 -2.870 RESID 22 (T): CB 71.200 71.200 69.956 1.244 RESID 22 (T): H 7.900 7.900 8.432 -0.532 RESID 23 (I): N 121.190 121.190 122.878 -1.688 RESID 23 (I): HA 3.657 3.657 3.772 -0.115 RESID 23 (I): C 179.040 179.040 177.670 1.370 RESID 23 (I): CA 62.260 62.260 61.341 0.919 RESID 23 (I): CB 34.350 34.350 35.932 -1.582 RESID 23 (I): H 8.560 8.560 9.215 -0.655 RESID 24 (E): N 120.830 120.830 120.784 0.046 RESID 24 (E): HA 3.917 3.917 3.895 0.022 RESID 24 (E): C 178.640 178.640 178.681 -0.041 RESID 24 (E): CA 60.220 60.220 60.032 0.188 RESID 24 (E): CB 28.280 28.280 29.418 -1.138 RESID 24 (E): H 9.760 9.760 8.169 1.591 RESID 25 (N): N 120.570 120.570 117.708 2.862 RESID 25 (N): HA 4.525 4.525 4.538 -0.013 RESID 25 (N): C 178.380 178.380 178.018 0.362 RESID 25 (N): CA 56.060 56.060 55.981 0.079 RESID 25 (N): CB 38.450 38.450 37.837 0.613 RESID 25 (N): H 7.920 7.920 8.303 -0.383 RESID 26 (V): N 121.710 121.710 120.060 1.650 RESID 26 (V): HA 3.397 3.397 3.593 -0.196 RESID 26 (V): C 177.950 177.950 177.728 0.222 RESID 26 (V): CA 67.660 67.660 66.692 0.968 RESID 26 (V): CB 30.840 30.840 31.313 -0.473 RESID 26 (V): H 8.070 8.070 7.750 0.320 RESID 27 (K): N 118.860 118.860 120.362 -1.502 RESID 27 (K): HA 4.580 4.580 4.288 0.292 RESID 27 (K): C 180.550 180.550 179.109 1.441 RESID 27 (K): CA 59.250 59.250 59.437 -0.187 RESID 27 (K): CB 33.730 33.730 32.126 1.604 RESID 27 (K): H 8.560 8.560 8.303 0.257 RESID 28 (A): N 123.440 123.440 122.318 1.122 RESID 28 (A): HA 4.160 4.160 4.157 0.003 RESID 28 (A): C 180.300 180.300 179.329 0.971 RESID 28 (A): CA 55.370 55.370 54.974 0.396 RESID 28 (A): CB 17.710 17.710 18.286 -0.576 RESID 28 (A): H 8.060 8.060 8.342 -0.282 RESID 29 (K): N 119.940 119.940 120.218 -0.278 RESID 29 (K): HA 4.207 4.207 4.015 0.192 RESID 29 (K): C 180.320 180.320 179.107 1.213 RESID 29 (K): CA 59.650 59.650 59.657 -0.007 RESID 29 (K): CB 33.290 33.290 32.326 0.964 RESID 29 (K): H 7.850 7.850 7.441 0.409 RESID 30 (I): N 121.080 121.080 120.449 0.631 RESID 30 (I): HA 3.507 3.507 3.530 -0.023 RESID 30 (I): C 178.310 178.310 177.562 0.748 RESID 30 (I): CA 66.150 66.150 65.396 0.754 RESID 30 (I): CB 36.800 36.800 37.631 -0.831 RESID 30 (I): H 8.280 8.280 8.673 -0.393 RESID 31 (Q): N 123.490 123.490 119.366 4.124 RESID 31 (Q): HA 3.829 3.829 3.903 -0.074 RESID 31 (Q): C 178.890 178.890 178.548 0.342 RESID 31 (Q): CA 60.000 60.000 59.206 0.794 RESID 31 (Q): CB 27.720 27.720 28.410 -0.690 RESID 31 (Q): H 8.580 8.580 8.066 0.514 RESID 32 (D): N 119.360 119.360 120.237 -0.877 RESID 32 (D): HA 4.354 4.354 4.412 -0.058 RESID 32 (D): C 177.250 177.250 177.995 -0.745 RESID 32 (D): CA 57.190 57.190 56.695 0.495 RESID 32 (D): CB 40.580 40.580 40.694 -0.114 RESID 32 (D): H 8.010 8.010 8.162 -0.152 RESID 33 (K): N 115.130 115.130 116.543 -1.413 RESID 33 (K): HA 4.337 4.337 4.435 -0.098 RESID 33 (K): C 177.870 177.870 177.758 0.112 RESID 33 (K): CA 58.050 58.050 56.911 1.139 RESID 33 (K): CB 34.170 34.170 33.243 0.927 RESID 33 (K): H 7.430 7.430 7.809 -0.380 RESID 34 (E): N 113.870 113.870 114.637 -0.767 RESID 34 (E): HA 4.625 4.625 4.505 0.120 RESID 34 (E): C 177.840 177.840 177.214 0.626 RESID 34 (E): CA 55.170 55.170 56.165 -0.995 RESID 34 (E): CB 32.660 32.660 31.980 0.680 RESID 34 (E): H 8.740 8.740 8.320 0.420 RESID 35 (G): N 108.650 108.650 110.151 -1.501 RESID 35 (G): C 173.960 173.960 174.179 -0.219 RESID 35 (G): CA 46.080 46.080 45.750 0.330 RESID 35 (G): H 8.530 8.530 7.943 0.587 RESID 36 (I): N 119.880 119.880 118.721 1.159 RESID 36 (I): HA 4.445 4.445 4.360 0.085 RESID 36 (I): C 173.590 173.590 173.603 -0.013 RESID 36 (I): CA 57.750 57.750 57.783 -0.033 RESID 36 (I): CB 40.580 40.580 38.023 2.557 RESID 36 (I): H 6.150 6.150 7.525 -1.375 RESID 37 (P): HA 4.634 4.634 4.819 -0.185 RESID 37 (P): C 176.940 176.940 175.967 0.973 RESID 37 (P): CA 61.660 61.660 61.078 0.582 RESID 37 (P): CB 31.850 31.850 31.372 0.478 RESID 38 (P): HA 4.117 4.117 4.224 -0.107 RESID 38 (P): C 178.320 178.320 178.654 -0.334 RESID 38 (P): CA 66.260 66.260 65.269 0.991 RESID 38 (P): CB 32.890 32.890 31.962 0.928 RESID 39 (D): N 113.380 113.380 118.591 -5.211 RESID 39 (D): HA 4.430 4.430 4.218 0.212 RESID 39 (D): C 177.090 177.090 178.369 -1.279 RESID 39 (D): CA 55.640 55.640 57.414 -1.774 RESID 39 (D): CB 39.540 39.540 40.387 -0.847 RESID 39 (D): H 8.550 8.550 8.615 -0.065 RESID 40 (Q): N 116.780 116.780 117.559 -0.779 RESID 40 (Q): HA 4.464 4.464 4.126 0.338 RESID 40 (Q): C 175.380 175.380 176.230 -0.850 RESID 40 (Q): CA 55.640 55.640 57.342 -1.702 RESID 40 (Q): CB 30.140 30.140 29.412 0.728 RESID 40 (Q): H 7.820 7.820 8.016 -0.196 RESID 41 (Q): N 117.720 117.720 118.781 -1.061 RESID 41 (Q): HA 4.244 4.244 4.723 -0.479 RESID 41 (Q): C 176.300 176.300 174.688 1.612 RESID 41 (Q): CA 56.470 56.470 55.493 0.977 RESID 41 (Q): CB 31.650 31.650 30.257 1.393 RESID 41 (Q): H 7.480 7.480 7.465 0.015 RESID 42 (R): N 122.680 122.680 125.016 -2.336 RESID 42 (R): HA 4.500 4.500 4.647 -0.147 RESID 42 (R): C 174.050 174.050 173.923 0.127 RESID 42 (R): CA 55.050 55.050 55.122 -0.072 RESID 42 (R): CB 31.750 31.750 32.188 -0.438 RESID 42 (R): H 8.530 8.530 8.658 -0.128 RESID 43 (L): N 124.040 124.040 127.826 -3.786 RESID 43 (L): C 175.290 175.290 175.357 -0.067 RESID 43 (L): CA 52.980 52.980 54.934 -1.954 RESID 43 (L): CB 45.790 45.790 43.726 2.064 RESID 43 (L): H 8.820 8.820 8.836 -0.016 RESID 44 (I): N 121.920 121.920 121.815 0.105 RESID 44 (I): HA 4.992 4.992 4.791 0.201 RESID 44 (I): C 176.060 176.060 174.699 1.361 RESID 44 (I): CA 58.980 58.980 60.160 -1.180 RESID 44 (I): CB 41.420 41.420 40.672 0.747 RESID 44 (I): H 9.030 9.030 7.917 1.113 RESID 45 (F): N 125.390 125.390 128.202 -2.812 RESID 45 (F): HA 5.045 5.045 5.022 0.023 RESID 45 (F): C 174.470 174.470 174.444 0.026 RESID 45 (F): CA 57.020 57.020 56.369 0.651 RESID 45 (F): CB 43.760 43.760 43.256 0.504 RESID 45 (F): H 8.830 8.830 8.424 0.406 RESID 46 (A): N 132.200 132.200 129.143 3.057 RESID 46 (A): HA 3.690 3.690 3.684 0.006 RESID 46 (A): C 177.290 177.290 177.896 -0.606 RESID 46 (A): CA 52.540 52.540 52.612 -0.072 RESID 46 (A): CB 16.570 16.570 16.679 -0.109 RESID 46 (A): H 8.810 8.810 8.724 0.086 RESID 47 (G): N 102.340 102.340 105.030 -2.690 RESID 47 (G): C 173.810 173.810 174.391 -0.581 RESID 47 (G): CA 45.350 45.350 45.219 0.131 RESID 47 (G): H 8.130 8.130 8.478 -0.348 RESID 48 (K): N 121.570 121.570 122.437 -0.867 RESID 48 (K): HA 4.622 4.622 4.602 0.020 RESID 48 (K): C 174.700 174.700 175.517 -0.817 RESID 48 (K): CA 54.550 54.550 54.839 -0.289 RESID 48 (K): CB 34.530 34.530 33.648 0.882 RESID 48 (K): H 7.980 7.980 7.953 0.027 RESID 49 (Q): N 122.410 122.410 125.004 -2.594 RESID 49 (Q): HA 4.560 4.560 4.671 -0.111 RESID 49 (Q): C 175.670 175.670 175.720 -0.050 RESID 49 (Q): CA 55.740 55.740 56.590 -0.850 RESID 49 (Q): CB 29.000 29.000 29.543 -0.543 RESID 49 (Q): H 8.600 8.600 8.632 -0.032 RESID 50 (L): N 125.520 125.520 126.123 -0.603 RESID 50 (L): HA 4.090 4.090 4.320 -0.230 RESID 50 (L): C 176.660 176.660 176.084 0.576 RESID 50 (L): CA 54.240 54.240 53.772 0.468 RESID 50 (L): CB 41.570 41.570 43.002 -1.431 RESID 50 (L): H 8.530 8.530 8.140 0.390 RESID 51 (E): N 122.940 122.940 124.194 -1.254 RESID 51 (E): HA 4.488 4.488 4.542 -0.054 RESID 51 (E): C 175.870 175.870 177.018 -1.148 RESID 51 (E): CA 55.960 55.960 55.613 0.347 RESID 51 (E): CB 31.570 31.570 30.975 0.595 RESID 51 (E): H 8.400 8.400 8.751 -0.351 RESID 52 (D): N 120.030 120.030 124.804 -4.774 RESID 52 (D): HA 4.359 4.359 4.318 0.041 RESID 52 (D): C 177.330 177.330 177.924 -0.594 RESID 52 (D): CA 56.960 56.960 57.999 -1.039 RESID 52 (D): CB 40.850 40.850 40.768 0.082 RESID 52 (D): H 8.160 8.160 8.796 -0.636 RESID 53 (G): N 106.660 106.660 103.525 3.135 RESID 53 (G): C 174.870 174.870 173.865 1.005 RESID 53 (G): CA 45.170 45.170 44.736 0.434 RESID 53 (G): H 9.390 9.390 8.511 0.879 RESID 54 (R): N 119.050 119.050 119.590 -0.540 RESID 54 (R): HA 4.695 4.695 4.618 0.077 RESID 54 (R): C 175.350 175.350 175.746 -0.396 RESID 54 (R): CA 54.390 54.390 54.003 0.387 RESID 54 (R): CB 32.650 32.650 33.036 -0.386 RESID 54 (R): H 7.460 7.460 7.372 0.088 RESID 55 (T): N 108.400 108.400 113.871 -5.471 RESID 55 (T): HA 5.240 5.240 4.520 0.720 RESID 55 (T): C 176.560 176.560 176.620 -0.060 RESID 55 (T): CA 59.690 59.690 61.922 -2.232 RESID 55 (T): CB 72.260 72.260 70.054 2.206 RESID 55 (T): H 8.730 8.730 8.320 0.410 RESID 56 (L): N 117.920 117.920 124.779 -6.859 RESID 56 (L): HA 4.060 4.060 4.022 0.038 RESID 56 (L): C 180.810 180.810 178.839 1.971 RESID 56 (L): CA 58.710 58.710 58.622 0.088 RESID 56 (L): CB 40.370 40.370 41.419 -1.049 RESID 56 (L): H 8.140 8.140 8.868 -0.728 RESID 57 (S): N 113.330 113.330 114.098 -0.768 RESID 57 (S): HA 4.370 4.370 4.110 0.260 RESID 57 (S): C 178.310 178.310 176.706 1.604 RESID 57 (S): CA 61.080 61.080 62.005 -0.925 RESID 57 (S): CB 62.530 62.530 62.677 -0.147 RESID 57 (S): H 8.470 8.470 8.012 0.458 RESID 58 (D): N 124.190 124.190 121.195 2.995 RESID 58 (D): HA 4.296 4.296 4.297 -0.001 RESID 58 (D): C 177.400 177.400 176.943 0.457 RESID 58 (D): CA 57.180 57.180 56.706 0.474 RESID 58 (D): CB 40.100 40.100 40.532 -0.433 RESID 58 (D): H 7.930 7.930 7.894 0.036 RESID 59 (Y): N 115.510 115.510 115.781 -0.271 RESID 59 (Y): HA 4.670 4.670 4.467 0.203 RESID 59 (Y): C 174.700 174.700 175.425 -0.725 RESID 59 (Y): CA 58.250 58.250 57.825 0.425 RESID 59 (Y): CB 40.070 40.070 38.169 1.901 RESID 59 (Y): H 7.250 7.250 6.981 0.269 RESID 60 (N): N 115.900 115.900 114.631 1.269 RESID 60 (N): HA 4.355 4.355 4.267 0.088 RESID 60 (N): C 174.340 174.340 174.293 0.047 RESID 60 (N): CA 54.120 54.120 54.387 -0.267 RESID 60 (N): CB 37.410 37.410 37.311 0.099 RESID 60 (N): H 8.150 8.150 7.952 0.198 RESID 61 (I): N 118.600 118.600 120.408 -1.808 RESID 61 (I): HA 3.393 3.393 3.634 -0.241 RESID 61 (I): C 174.610 174.610 175.120 -0.510 RESID 61 (I): CA 62.420 62.420 62.244 0.176 RESID 61 (I): CB 36.740 36.740 37.636 -0.896 RESID 61 (I): H 7.250 7.250 7.484 -0.234 RESID 62 (Q): N 124.740 124.740 127.718 -2.978 RESID 62 (Q): HA 4.506 4.506 4.716 -0.210 RESID 62 (Q): C 175.970 175.970 174.853 1.117 RESID 62 (Q): CA 53.660 53.660 53.227 0.433 RESID 62 (Q): CB 31.650 31.650 30.742 0.908 RESID 62 (Q): H 7.610 7.610 8.006 -0.396 RESID 63 (K): N 120.300 120.300 119.545 0.755 RESID 63 (K): HA 4.001 4.001 4.107 -0.106 RESID 63 (K): C 175.810 175.810 176.728 -0.918 RESID 63 (K): CA 57.790 57.790 57.914 -0.124 RESID 63 (K): CB 32.650 32.650 31.907 0.743 RESID 63 (K): H 8.490 8.490 8.459 0.031 RESID 64 (E): N 113.950 113.950 117.703 -3.753 RESID 64 (E): HA 3.465 3.465 3.801 -0.336 RESID 64 (E): C 175.250 175.250 175.678 -0.428 RESID 64 (E): CA 57.890 57.890 57.456 0.434 RESID 64 (E): CB 25.900 25.900 28.314 -2.414 RESID 64 (E): H 9.280 9.280 8.868 0.412 RESID 65 (S): N 114.730 114.730 114.302 0.428 RESID 65 (S): HA 4.640 4.640 4.499 0.141 RESID 65 (S): C 172.160 172.160 174.266 -2.106 RESID 65 (S): CA 60.890 60.890 60.758 0.132 RESID 65 (S): CB 64.910 64.910 64.058 0.852 RESID 65 (S): H 7.670 7.670 7.479 0.191 RESID 66 (T): N 117.110 117.110 121.976 -4.866 RESID 66 (T): HA 5.270 5.270 5.207 0.063 RESID 66 (T): C 173.950 173.950 174.422 -0.472 RESID 66 (T): CA 62.340 62.340 62.335 0.005 RESID 66 (T): CB 70.080 70.080 69.877 0.203 RESID 66 (T): H 8.730 8.730 8.674 0.056 RESID 67 (L): N 127.110 127.110 126.845 0.265 RESID 67 (L): HA 5.060 5.060 5.114 -0.054 RESID 67 (L): C 175.770 175.770 176.153 -0.383 RESID 67 (L): CA 53.900 53.900 53.971 -0.071 RESID 67 (L): CB 44.260 44.260 44.416 -0.156 RESID 67 (L): H 9.410 9.410 9.188 0.222 RESID 68 (H): N 118.380 118.380 122.163 -3.783 RESID 68 (H): HA 5.240 5.240 5.136 0.104 RESID 68 (H): C 173.150 173.150 175.278 -2.128 RESID 68 (H): CA 55.000 55.000 53.915 1.085 RESID 68 (H): CB 30.530 30.530 29.436 1.094 RESID 68 (H): H 9.230 9.230 8.857 0.373 RESID 69 (L): N 124.460 124.460 127.018 -2.558 RESID 69 (L): HA 5.190 5.190 4.181 1.009 RESID 69 (L): C 175.270 175.270 174.997 0.273 RESID 69 (L): CA 53.890 53.890 56.047 -2.157 RESID 69 (L): CB 44.380 44.380 42.263 2.117 RESID 69 (L): H 8.340 8.340 7.673 0.667 RESID 70 (V): N 126.940 126.940 122.569 4.371 RESID 70 (V): HA 4.350 4.350 4.527 -0.177 RESID 70 (V): C 174.000 174.000 173.977 0.023 RESID 70 (V): CA 60.800 60.800 59.337 1.463 RESID 70 (V): CB 34.910 34.910 35.211 -0.301 RESID 70 (V): H 9.200 9.200 8.975 0.225 RESID 71 (L): N 123.130 123.130 121.156 1.974 RESID 71 (L): HA 5.060 5.060 5.056 0.004 RESID 71 (L): C 177.830 177.830 176.726 1.104 RESID 71 (L): CA 53.940 53.940 53.398 0.542 RESID 71 (L): CB 42.850 42.850 44.383 -1.533 RESID 71 (L): H 8.120 8.120 8.228 -0.108 RESID 72 (R): N 123.490 123.490 122.344 1.146 RESID 72 (R): HA 4.301 4.301 4.473 -0.172 RESID 72 (R): C 175.350 175.350 175.293 0.057 RESID 72 (R): CA 55.610 55.610 55.936 -0.326 RESID 72 (R): CB 31.350 31.350 31.267 0.083 RESID 72 (R): H 8.580 8.580 8.334 0.246 N HA C CA CB H RESID 3 (I): -1.482 -0.335 -1.148 0.451 1.593 0.334 RESID 4 (F): -0.970 0.155 0.214 -0.277 -1.192 -0.117 RESID 5 (V): 0.059 0.019 0.547 -0.698 -0.785 0.369 RESID 6 (K): -1.191 0.126 1.198 0.111 -0.663 -0.342 RESID 7 (T): -2.676 0.227 0.496 0.306 -0.872 0.753 RESID 8 (L): -1.424 0.300 1.259 0.078 0.334 0.275 RESID 9 (T): -0.541 0.268 0.085 -1.313 0.383 -0.235 RESID 10 (G): -0.478 ----- 0.499 0.845 ----- 0.044 RESID 11 (K): -0.181 -0.380 0.669 1.644 -1.924 -0.739 RESID 12 (T): 4.538 0.076 0.616 1.170 -0.784 0.293 RESID 13 (I): -0.212 0.023 -0.059 -0.450 1.446 0.244 RESID 14 (T): -2.292 -0.010 -0.051 -0.463 -0.370 0.182 RESID 15 (L): -1.069 0.052 0.309 -1.567 1.245 0.525 RESID 16 (E): -2.032 -0.202 -0.251 -0.532 -1.235 -0.464 RESID 17 (V): -2.702 -0.413 -0.855 -0.661 0.446 0.126 RESID 18 (E): -2.504 0.212 0.879 -0.015 -0.305 0.086 RESID 19 (P): ----- -0.097 -2.728 -0.167 0.041 ----- RESID 20 (S): -5.999 0.029 0.147 -1.673 0.522 -0.998 RESID 21 (D): -1.213 0.077 0.115 0.035 -0.749 0.351 RESID 22 (T): -5.888 0.416 0.662 -2.870 1.244 -0.532 RESID 23 (I): -1.688 -0.115 1.370 0.919 -1.582 -0.655 RESID 24 (E): 0.046 0.022 -0.041 0.188 -1.138 1.591 RESID 25 (N): 2.862 -0.013 0.362 0.079 0.613 -0.383 RESID 26 (V): 1.650 -0.196 0.222 0.968 -0.473 0.320 RESID 27 (K): -1.502 0.292 1.441 -0.187 1.604 0.257 RESID 28 (A): 1.122 0.003 0.971 0.396 -0.576 -0.282 RESID 29 (K): -0.278 0.192 1.213 -0.007 0.964 0.409 RESID 30 (I): 0.631 -0.023 0.748 0.754 -0.831 -0.393 RESID 31 (Q): 4.124 -0.074 0.342 0.794 -0.690 0.514 RESID 32 (D): -0.877 -0.058 -0.745 0.495 -0.114 -0.152 RESID 33 (K): -1.413 -0.098 0.112 1.139 0.927 -0.380 RESID 34 (E): -0.767 0.120 0.626 -0.995 0.680 0.420 RESID 35 (G): -1.501 ----- -0.219 0.330 ----- 0.587 RESID 36 (I): 1.159 0.085 -0.013 -0.033 2.557 -1.375 RESID 37 (P): ----- -0.185 0.973 0.582 0.478 ----- RESID 38 (P): ----- -0.107 -0.334 0.991 0.928 ----- RESID 39 (D): -5.211 0.212 -1.279 -1.774 -0.847 -0.065 RESID 40 (Q): -0.779 0.338 -0.850 -1.702 0.728 -0.196 RESID 41 (Q): -1.061 -0.479 1.612 0.977 1.393 0.015 RESID 42 (R): -2.336 -0.147 0.127 -0.072 -0.438 -0.128 RESID 43 (L): -3.786 ----- -0.067 -1.954 2.064 -0.016 RESID 44 (I): 0.105 0.201 1.361 -1.180 0.747 1.113 RESID 45 (F): -2.812 0.023 0.026 0.651 0.504 0.406 RESID 46 (A): 3.057 0.006 -0.606 -0.072 -0.109 0.086 RESID 47 (G): -2.690 ----- -0.581 0.131 ----- -0.348 RESID 48 (K): -0.867 0.020 -0.817 -0.289 0.882 0.027 RESID 49 (Q): -2.594 -0.111 -0.050 -0.850 -0.543 -0.032 RESID 50 (L): -0.603 -0.230 0.576 0.468 -1.431 0.390 RESID 51 (E): -1.254 -0.054 -1.148 0.347 0.595 -0.351 RESID 52 (D): -4.774 0.041 -0.594 -1.039 0.082 -0.636 RESID 53 (G): 3.135 ----- 1.005 0.434 ----- 0.879 RESID 54 (R): -0.540 0.077 -0.396 0.387 -0.386 0.088 RESID 55 (T): -5.471 0.720 -0.060 -2.232 2.206 0.410 RESID 56 (L): -6.859 0.038 1.971 0.088 -1.049 -0.728 RESID 57 (S): -0.768 0.260 1.604 -0.925 -0.147 0.458 RESID 58 (D): 2.995 -0.001 0.457 0.474 -0.433 0.036 RESID 59 (Y): -0.271 0.203 -0.725 0.425 1.901 0.269 RESID 60 (N): 1.269 0.088 0.047 -0.267 0.099 0.198 RESID 61 (I): -1.808 -0.241 -0.510 0.176 -0.896 -0.234 RESID 62 (Q): -2.978 -0.210 1.117 0.433 0.908 -0.396 RESID 63 (K): 0.755 -0.106 -0.918 -0.124 0.743 0.031 RESID 64 (E): -3.753 -0.336 -0.428 0.434 -2.414 0.412 RESID 65 (S): 0.428 0.141 -2.106 0.132 0.852 0.191 RESID 66 (T): -4.866 0.063 -0.472 0.005 0.203 0.056 RESID 67 (L): 0.265 -0.054 -0.383 -0.071 -0.156 0.222 RESID 68 (H): -3.783 0.104 -2.128 1.085 1.094 0.373 RESID 69 (L): -2.558 1.009 0.273 -2.157 2.117 0.667 RESID 70 (V): 4.371 -0.177 0.023 1.463 -0.301 0.225 RESID 71 (L): 1.974 0.004 1.104 0.542 -1.533 -0.108 RESID 72 (R): 1.146 -0.172 0.057 -0.326 0.083 0.246 DATA CS_STAT_INFO N RMS: 2.679 ppm Count: 68 Average Difference: 0.937 +/- 2.528 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 74 Average Difference: -0.049 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 71 Average Difference: -0.105 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 71 Average Difference: 0.070 +/- 0.928 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 67 Average Difference: -0.115 +/- 1.065 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 68 Average Difference: -0.069 +/- 0.480 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.844 2.376 RESID 2 (Q): HA 5.249 5.249 5.287 -0.038 RESID 2 (Q): C 175.920 175.920 175.750 0.170 RESID 2 (Q): CA 55.080 55.080 55.355 -0.275 RESID 2 (Q): CB 30.760 30.760 29.811 0.949 RESID 2 (Q): H 8.900 8.900 8.579 0.321 RESID 3 (I): N 115.340 115.340 116.454 -1.114 RESID 3 (I): HA 4.213 4.213 4.263 -0.050 RESID 3 (I): C 172.450 172.450 173.641 -1.191 RESID 3 (I): CA 59.570 59.570 59.469 0.101 RESID 3 (I): CB 42.210 42.210 41.664 0.546 RESID 3 (I): H 8.320 8.320 8.606 -0.286 RESID 4 (F): N 118.110 118.110 120.763 -2.653 RESID 4 (F): HA 5.630 5.630 5.472 0.158 RESID 4 (F): C 175.320 175.320 175.606 -0.286 RESID 4 (F): CA 55.210 55.210 55.173 0.036 RESID 4 (F): CB 41.480 41.480 40.647 0.833 RESID 4 (F): H 8.610 8.610 7.926 0.684 RESID 5 (V): N 121.000 121.000 122.558 -1.558 RESID 5 (V): HA 4.725 4.725 5.088 -0.363 RESID 5 (V): C 174.870 174.870 175.407 -0.537 RESID 5 (V): CA 60.620 60.620 60.883 -0.263 RESID 5 (V): CB 34.230 34.230 32.746 1.484 RESID 5 (V): H 9.300 9.300 8.489 0.811 RESID 6 (K): N 127.520 127.520 128.087 -0.567 RESID 6 (K): HA 5.367 5.367 5.444 -0.077 RESID 6 (K): C 177.140 177.140 176.326 0.814 RESID 6 (K): CA 54.520 54.520 54.404 0.116 RESID 6 (K): CB 35.050 35.050 36.102 -1.052 RESID 6 (K): H 8.820 8.820 8.767 0.053 RESID 7 (T): N 115.400 115.400 114.041 1.359 RESID 7 (T): HA 4.970 4.970 5.137 -0.167 RESID 7 (T): C 176.910 176.910 176.384 0.526 RESID 7 (T): CA 60.470 60.470 60.090 0.380 RESID 7 (T): CB 70.630 70.630 70.990 -0.360 RESID 7 (T): H 8.730 8.730 8.525 0.205 RESID 8 (L): N 121.330 121.330 121.567 -0.237 RESID 8 (L): HA 4.310 4.310 4.380 -0.070 RESID 8 (L): C 178.800 178.800 178.100 0.700 RESID 8 (L): CA 57.580 57.580 57.138 0.442 RESID 8 (L): CB 41.970 41.970 42.339 -0.369 RESID 8 (L): H 9.100 9.100 8.778 0.322 RESID 9 (T): N 105.590 105.590 108.180 -2.590 RESID 9 (T): HA 4.428 4.428 4.248 0.180 RESID 9 (T): C 175.520 175.520 175.718 -0.198 RESID 9 (T): CA 61.400 61.400 62.526 -1.126 RESID 9 (T): CB 69.140 69.140 69.326 -0.186 RESID 9 (T): H 7.630 7.630 7.916 -0.286 RESID 10 (G): N 108.890 108.890 110.940 -2.050 RESID 10 (G): C 174.070 174.070 173.879 0.191 RESID 10 (G): CA 45.460 45.460 44.458 1.002 RESID 10 (G): H 7.810 7.810 7.678 0.132 RESID 11 (K): N 121.600 121.600 122.295 -0.695 RESID 11 (K): HA 4.361 4.361 4.333 0.028 RESID 11 (K): C 175.940 175.940 175.587 0.353 RESID 11 (K): CA 56.280 56.280 56.131 0.149 RESID 11 (K): CB 33.200 33.200 33.490 -0.290 RESID 11 (K): H 7.280 7.280 7.705 -0.425 RESID 12 (T): N 120.440 120.440 120.780 -0.340 RESID 12 (T): HA 5.046 5.046 4.752 0.294 RESID 12 (T): C 174.320 174.320 173.974 0.346 RESID 12 (T): CA 62.390 62.390 61.523 0.867 RESID 12 (T): CB 69.910 69.910 69.845 0.065 RESID 12 (T): H 8.650 8.650 8.277 0.373 RESID 13 (I): N 127.110 127.110 122.412 4.698 RESID 13 (I): HA 4.544 4.544 4.724 -0.180 RESID 13 (I): C 175.220 175.220 173.589 1.631 RESID 13 (I): CA 59.980 59.980 59.217 0.763 RESID 13 (I): CB 40.950 40.950 41.476 -0.526 RESID 13 (I): H 9.450 9.450 8.905 0.545 RESID 14 (T): N 121.520 121.520 120.858 0.662 RESID 14 (T): HA 4.964 4.964 5.314 -0.350 RESID 14 (T): C 173.790 173.790 173.746 0.044 RESID 14 (T): CA 61.940 61.940 61.481 0.459 RESID 14 (T): CB 69.650 69.650 70.199 -0.549 RESID 14 (T): H 8.710 8.710 8.266 0.444 RESID 15 (L): N 124.800 124.800 126.256 -1.456 RESID 15 (L): HA 4.780 4.780 4.830 -0.050 RESID 15 (L): C 174.670 174.670 174.716 -0.046 RESID 15 (L): CA 52.830 52.830 53.584 -0.754 RESID 15 (L): CB 47.070 47.070 45.107 1.963 RESID 15 (L): H 8.710 8.710 8.409 0.301 RESID 16 (E): N 122.160 122.160 121.493 0.667 RESID 16 (E): HA 4.917 4.917 5.446 -0.529 RESID 16 (E): C 175.860 175.860 175.164 0.696 RESID 16 (E): CA 54.820 54.820 54.798 0.022 RESID 16 (E): CB 29.450 29.450 31.687 -2.237 RESID 16 (E): H 8.140 8.140 8.315 -0.175 RESID 17 (V): N 117.210 117.210 117.882 -0.672 RESID 17 (V): HA 4.714 4.714 4.507 0.207 RESID 17 (V): C 174.160 174.160 174.261 -0.101 RESID 17 (V): CA 58.430 58.430 58.806 -0.376 RESID 17 (V): CB 36.400 36.400 35.174 1.226 RESID 17 (V): H 8.900 8.900 9.200 -0.300 RESID 18 (E): N 118.990 118.990 118.807 0.183 RESID 18 (E): HA 5.079 5.079 4.764 0.315 RESID 18 (E): C 176.160 176.160 174.961 1.199 RESID 18 (E): CA 52.720 52.720 53.615 -0.895 RESID 18 (E): CB 30.310 30.310 31.139 -0.829 RESID 18 (E): H 8.640 8.640 8.526 0.114 RESID 19 (P): HA 4.141 4.141 4.149 -0.008 RESID 19 (P): C 175.310 175.310 178.204 -2.894 RESID 19 (P): CA 65.470 65.470 66.048 -0.578 RESID 19 (P): CB 31.950 31.950 31.901 0.049 RESID 20 (S): N 103.400 103.400 109.990 -6.590 RESID 20 (S): HA 4.370 4.370 4.313 0.057 RESID 20 (S): C 174.660 174.660 174.094 0.566 RESID 20 (S): CA 57.400 57.400 58.613 -1.213 RESID 20 (S): CB 63.370 63.370 62.993 0.377 RESID 20 (S): H 7.040 7.040 8.256 -1.216 RESID 21 (D): N 123.480 123.480 122.353 1.127 RESID 21 (D): HA 4.695 4.695 4.566 0.129 RESID 21 (D): C 176.360 176.360 176.008 0.352 RESID 21 (D): CA 55.700 55.700 55.481 0.219 RESID 21 (D): CB 40.800 40.800 41.651 -0.851 RESID 21 (D): H 8.030 8.030 7.749 0.281 RESID 22 (T): N 108.800 108.800 111.856 -3.056 RESID 22 (T): HA 4.920 4.920 4.828 0.092 RESID 22 (T): C 176.750 176.750 176.249 0.501 RESID 22 (T): CA 59.690 59.690 60.684 -0.994 RESID 22 (T): CB 71.200 71.200 70.819 0.381 RESID 22 (T): H 7.900 7.900 8.607 -0.707 RESID 23 (I): N 121.190 121.190 122.194 -1.004 RESID 23 (I): HA 3.657 3.657 3.782 -0.125 RESID 23 (I): C 179.040 179.040 177.637 1.403 RESID 23 (I): CA 62.260 62.260 62.764 -0.504 RESID 23 (I): CB 34.350 34.350 36.047 -1.696 RESID 23 (I): H 8.560 8.560 8.863 -0.303 RESID 24 (E): N 120.830 120.830 121.460 -0.630 RESID 24 (E): HA 3.917 3.917 4.001 -0.084 RESID 24 (E): C 178.640 178.640 178.559 0.081 RESID 24 (E): CA 60.220 60.220 59.864 0.356 RESID 24 (E): CB 28.280 28.280 29.614 -1.334 RESID 24 (E): H 9.760 9.760 8.584 1.176 RESID 25 (N): N 120.570 120.570 119.312 1.258 RESID 25 (N): HA 4.525 4.525 4.389 0.136 RESID 25 (N): C 178.380 178.380 178.209 0.171 RESID 25 (N): CA 56.060 56.060 56.612 -0.552 RESID 25 (N): CB 38.450 38.450 38.494 -0.044 RESID 25 (N): H 7.920 7.920 8.044 -0.124 RESID 26 (V): N 121.710 121.710 120.217 1.493 RESID 26 (V): HA 3.397 3.397 3.780 -0.383 RESID 26 (V): C 177.950 177.950 176.850 1.100 RESID 26 (V): CA 67.660 67.660 65.145 2.515 RESID 26 (V): CB 30.840 30.840 31.883 -1.043 RESID 26 (V): H 8.070 8.070 7.974 0.096 RESID 27 (K): N 118.860 118.860 121.252 -2.392 RESID 27 (K): HA 4.580 4.580 4.296 0.284 RESID 27 (K): C 180.550 180.550 178.665 1.885 RESID 27 (K): CA 59.250 59.250 59.830 -0.580 RESID 27 (K): CB 33.730 33.730 32.448 1.282 RESID 27 (K): H 8.560 8.560 8.346 0.214 RESID 28 (A): N 123.440 123.440 120.801 2.639 RESID 28 (A): HA 4.160 4.160 3.979 0.181 RESID 28 (A): C 180.300 180.300 179.242 1.058 RESID 28 (A): CA 55.370 55.370 55.343 0.027 RESID 28 (A): CB 17.710 17.710 18.322 -0.612 RESID 28 (A): H 8.060 8.060 8.208 -0.148 RESID 29 (K): N 119.940 119.940 119.530 0.410 RESID 29 (K): HA 4.207 4.207 4.194 0.013 RESID 29 (K): C 180.320 180.320 179.033 1.287 RESID 29 (K): CA 59.650 59.650 59.148 0.502 RESID 29 (K): CB 33.290 33.290 32.446 0.844 RESID 29 (K): H 7.850 7.850 7.298 0.552 RESID 30 (I): N 121.080 121.080 120.439 0.641 RESID 30 (I): HA 3.507 3.507 3.543 -0.036 RESID 30 (I): C 178.310 178.310 177.819 0.491 RESID 30 (I): CA 66.150 66.150 65.244 0.906 RESID 30 (I): CB 36.800 36.800 37.586 -0.786 RESID 30 (I): H 8.280 8.280 8.253 0.027 RESID 31 (Q): N 123.490 123.490 120.048 3.442 RESID 31 (Q): HA 3.829 3.829 3.875 -0.046 RESID 31 (Q): C 178.890 178.890 178.210 0.680 RESID 31 (Q): CA 60.000 60.000 59.243 0.757 RESID 31 (Q): CB 27.720 27.720 28.576 -0.856 RESID 31 (Q): H 8.580 8.580 8.440 0.140 RESID 32 (D): N 119.360 119.360 117.548 1.812 RESID 32 (D): HA 4.354 4.354 4.416 -0.062 RESID 32 (D): C 177.250 177.250 177.469 -0.219 RESID 32 (D): CA 57.190 57.190 56.703 0.487 RESID 32 (D): CB 40.580 40.580 40.709 -0.128 RESID 32 (D): H 8.010 8.010 8.183 -0.173 RESID 33 (K): N 115.130 115.130 118.219 -3.089 RESID 33 (K): HA 4.337 4.337 4.441 -0.104 RESID 33 (K): C 177.870 177.870 178.009 -0.139 RESID 33 (K): CA 58.050 58.050 56.986 1.064 RESID 33 (K): CB 34.170 34.170 34.050 0.120 RESID 33 (K): H 7.430 7.430 7.438 -0.008 RESID 34 (E): N 113.870 113.870 115.946 -2.076 RESID 34 (E): HA 4.625 4.625 4.474 0.151 RESID 34 (E): C 177.840 177.840 177.730 0.110 RESID 34 (E): CA 55.170 55.170 56.222 -1.052 RESID 34 (E): CB 32.660 32.660 31.064 1.596 RESID 34 (E): H 8.740 8.740 8.287 0.453 RESID 35 (G): N 108.650 108.650 109.601 -0.951 RESID 35 (G): C 173.960 173.960 174.198 -0.238 RESID 35 (G): CA 46.080 46.080 45.702 0.378 RESID 35 (G): H 8.530 8.530 7.935 0.595 RESID 36 (I): N 119.880 119.880 121.434 -1.554 RESID 36 (I): HA 4.445 4.445 4.329 0.116 RESID 36 (I): C 173.590 173.590 174.211 -0.621 RESID 36 (I): CA 57.750 57.750 57.737 0.013 RESID 36 (I): CB 40.580 40.580 38.925 1.655 RESID 36 (I): H 6.150 6.150 7.660 -1.510 RESID 37 (P): HA 4.634 4.634 4.682 -0.048 RESID 37 (P): C 176.940 176.940 176.288 0.652 RESID 37 (P): CA 61.660 61.660 61.654 0.006 RESID 37 (P): CB 31.850 31.850 31.348 0.502 RESID 38 (P): HA 4.117 4.117 4.183 -0.066 RESID 38 (P): C 178.320 178.320 177.867 0.453 RESID 38 (P): CA 66.260 66.260 65.830 0.430 RESID 38 (P): CB 32.890 32.890 31.888 1.002 RESID 39 (D): N 113.380 113.380 112.904 0.476 RESID 39 (D): HA 4.430 4.430 4.497 -0.067 RESID 39 (D): C 177.090 177.090 176.783 0.307 RESID 39 (D): CA 55.640 55.640 55.492 0.148 RESID 39 (D): CB 39.540 39.540 40.376 -0.836 RESID 39 (D): H 8.550 8.550 8.523 0.027 RESID 40 (Q): N 116.780 116.780 117.166 -0.386 RESID 40 (Q): HA 4.464 4.464 4.349 0.115 RESID 40 (Q): C 175.380 175.380 176.689 -1.309 RESID 40 (Q): CA 55.640 55.640 55.753 -0.113 RESID 40 (Q): CB 30.140 30.140 29.595 0.545 RESID 40 (Q): H 7.820 7.820 7.604 0.216 RESID 41 (Q): N 117.720 117.720 119.767 -2.047 RESID 41 (Q): HA 4.244 4.244 4.157 0.087 RESID 41 (Q): C 176.300 176.300 175.761 0.539 RESID 41 (Q): CA 56.470 56.470 56.718 -0.248 RESID 41 (Q): CB 31.650 31.650 28.442 3.208 RESID 41 (Q): H 7.480 7.480 7.370 0.110 RESID 42 (R): N 122.680 122.680 127.039 -4.359 RESID 42 (R): HA 4.500 4.500 4.474 0.026 RESID 42 (R): C 174.050 174.050 174.139 -0.089 RESID 42 (R): CA 55.050 55.050 55.285 -0.235 RESID 42 (R): CB 31.750 31.750 31.421 0.330 RESID 42 (R): H 8.530 8.530 8.766 -0.236 RESID 43 (L): N 124.040 124.040 127.485 -3.445 RESID 43 (L): C 175.290 175.290 175.927 -0.637 RESID 43 (L): CA 52.980 52.980 53.473 -0.493 RESID 43 (L): CB 45.790 45.790 44.480 1.310 RESID 43 (L): H 8.820 8.820 8.734 0.086 RESID 44 (I): N 121.920 121.920 121.274 0.646 RESID 44 (I): HA 4.992 4.992 5.233 -0.241 RESID 44 (I): C 176.060 176.060 174.280 1.780 RESID 44 (I): CA 58.980 58.980 59.917 -0.937 RESID 44 (I): CB 41.420 41.420 41.967 -0.547 RESID 44 (I): H 9.030 9.030 8.573 0.457 RESID 45 (F): N 125.390 125.390 126.790 -1.400 RESID 45 (F): HA 5.045 5.045 5.003 0.042 RESID 45 (F): C 174.470 174.470 174.339 0.131 RESID 45 (F): CA 57.020 57.020 56.600 0.420 RESID 45 (F): CB 43.760 43.760 43.078 0.682 RESID 45 (F): H 8.830 8.830 9.014 -0.184 RESID 46 (A): N 132.200 132.200 129.548 2.652 RESID 46 (A): HA 3.690 3.690 3.559 0.131 RESID 46 (A): C 177.290 177.290 177.282 0.008 RESID 46 (A): CA 52.540 52.540 52.980 -0.439 RESID 46 (A): CB 16.570 16.570 16.794 -0.224 RESID 46 (A): H 8.810 8.810 8.595 0.215 RESID 47 (G): N 102.340 102.340 103.019 -0.679 RESID 47 (G): C 173.810 173.810 174.416 -0.606 RESID 47 (G): CA 45.350 45.350 45.184 0.167 RESID 47 (G): H 8.130 8.130 8.427 -0.297 RESID 48 (K): N 121.570 121.570 121.268 0.302 RESID 48 (K): HA 4.622 4.622 4.609 0.013 RESID 48 (K): C 174.700 174.700 175.459 -0.759 RESID 48 (K): CA 54.550 54.550 53.946 0.604 RESID 48 (K): CB 34.530 34.530 33.877 0.653 RESID 48 (K): H 7.980 7.980 7.976 0.004 RESID 49 (Q): N 122.410 122.410 124.620 -2.210 RESID 49 (Q): HA 4.560 4.560 4.396 0.164 RESID 49 (Q): C 175.670 175.670 175.658 0.012 RESID 49 (Q): CA 55.740 55.740 56.460 -0.720 RESID 49 (Q): CB 29.000 29.000 29.084 -0.084 RESID 49 (Q): H 8.600 8.600 8.570 0.030 RESID 50 (L): N 125.520 125.520 126.823 -1.303 RESID 50 (L): HA 4.090 4.090 4.300 -0.210 RESID 50 (L): C 176.660 176.660 176.975 -0.315 RESID 50 (L): CA 54.240 54.240 54.489 -0.249 RESID 50 (L): CB 41.570 41.570 42.745 -1.175 RESID 50 (L): H 8.530 8.530 8.042 0.488 RESID 51 (E): N 122.940 122.940 119.896 3.044 RESID 51 (E): HA 4.488 4.488 4.599 -0.111 RESID 51 (E): C 175.870 175.870 176.426 -0.556 RESID 51 (E): CA 55.960 55.960 55.592 0.368 RESID 51 (E): CB 31.570 31.570 32.279 -0.709 RESID 51 (E): H 8.400 8.400 8.498 -0.098 RESID 52 (D): N 120.030 120.030 125.207 -5.177 RESID 52 (D): HA 4.359 4.359 4.477 -0.118 RESID 52 (D): C 177.330 177.330 178.093 -0.763 RESID 52 (D): CA 56.960 56.960 57.734 -0.774 RESID 52 (D): CB 40.850 40.850 40.953 -0.103 RESID 52 (D): H 8.160 8.160 8.867 -0.707 RESID 53 (G): N 106.660 106.660 106.586 0.074 RESID 53 (G): C 174.870 174.870 174.472 0.398 RESID 53 (G): CA 45.170 45.170 45.419 -0.249 RESID 53 (G): H 9.390 9.390 8.271 1.119 RESID 54 (R): N 119.050 119.050 122.328 -3.278 RESID 54 (R): HA 4.695 4.695 4.374 0.321 RESID 54 (R): C 175.350 175.350 175.597 -0.247 RESID 54 (R): CA 54.390 54.390 55.609 -1.219 RESID 54 (R): CB 32.650 32.650 30.961 1.689 RESID 54 (R): H 7.460 7.460 7.558 -0.098 RESID 55 (T): N 108.400 108.400 117.536 -9.136 RESID 55 (T): HA 5.240 5.240 4.800 0.440 RESID 55 (T): C 176.560 176.560 175.890 0.670 RESID 55 (T): CA 59.690 59.690 61.067 -1.377 RESID 55 (T): CB 72.260 72.260 70.216 2.044 RESID 55 (T): H 8.730 8.730 8.275 0.455 RESID 56 (L): N 117.920 117.920 123.579 -5.659 RESID 56 (L): HA 4.060 4.060 3.898 0.162 RESID 56 (L): C 180.810 180.810 178.861 1.949 RESID 56 (L): CA 58.710 58.710 58.739 -0.029 RESID 56 (L): CB 40.370 40.370 41.085 -0.715 RESID 56 (L): H 8.140 8.140 8.607 -0.467 RESID 57 (S): N 113.330 113.330 113.007 0.323 RESID 57 (S): HA 4.370 4.370 3.958 0.412 RESID 57 (S): C 178.310 178.310 177.055 1.255 RESID 57 (S): CA 61.080 61.080 61.496 -0.416 RESID 57 (S): CB 62.530 62.530 62.212 0.318 RESID 57 (S): H 8.470 8.470 8.002 0.468 RESID 58 (D): N 124.190 124.190 122.164 2.026 RESID 58 (D): HA 4.296 4.296 4.384 -0.088 RESID 58 (D): C 177.400 177.400 176.462 0.938 RESID 58 (D): CA 57.180 57.180 55.888 1.292 RESID 58 (D): CB 40.100 40.100 40.873 -0.774 RESID 58 (D): H 7.930 7.930 7.799 0.131 RESID 59 (Y): N 115.510 115.510 114.877 0.633 RESID 59 (Y): HA 4.670 4.670 4.604 0.066 RESID 59 (Y): C 174.700 174.700 175.110 -0.410 RESID 59 (Y): CA 58.250 58.250 57.136 1.114 RESID 59 (Y): CB 40.070 40.070 37.879 2.191 RESID 59 (Y): H 7.250 7.250 7.265 -0.015 RESID 60 (N): N 115.900 115.900 117.340 -1.440 RESID 60 (N): HA 4.355 4.355 4.352 0.003 RESID 60 (N): C 174.340 174.340 174.395 -0.055 RESID 60 (N): CA 54.120 54.120 54.004 0.116 RESID 60 (N): CB 37.410 37.410 37.626 -0.216 RESID 60 (N): H 8.150 8.150 7.648 0.502 RESID 61 (I): N 118.600 118.600 120.120 -1.520 RESID 61 (I): HA 3.393 3.393 3.955 -0.562 RESID 61 (I): C 174.610 174.610 174.004 0.606 RESID 61 (I): CA 62.420 62.420 60.836 1.584 RESID 61 (I): CB 36.740 36.740 36.064 0.676 RESID 61 (I): H 7.250 7.250 8.308 -1.058 RESID 62 (Q): N 124.740 124.740 125.553 -0.813 RESID 62 (Q): HA 4.506 4.506 4.643 -0.137 RESID 62 (Q): C 175.970 175.970 175.515 0.455 RESID 62 (Q): CA 53.660 53.660 53.525 0.135 RESID 62 (Q): CB 31.650 31.650 31.116 0.534 RESID 62 (Q): H 7.610 7.610 7.560 0.050 RESID 63 (K): N 120.300 120.300 123.496 -3.196 RESID 63 (K): HA 4.001 4.001 3.959 0.042 RESID 63 (K): C 175.810 175.810 176.620 -0.810 RESID 63 (K): CA 57.790 57.790 58.267 -0.477 RESID 63 (K): CB 32.650 32.650 31.688 0.962 RESID 63 (K): H 8.490 8.490 8.509 -0.019 RESID 64 (E): N 113.950 113.950 120.557 -6.607 RESID 64 (E): HA 3.465 3.465 3.519 -0.054 RESID 64 (E): C 175.250 175.250 175.238 0.012 RESID 64 (E): CA 57.890 57.890 57.918 -0.028 RESID 64 (E): CB 25.900 25.900 28.719 -2.819 RESID 64 (E): H 9.280 9.280 8.590 0.690 RESID 65 (S): N 114.730 114.730 115.854 -1.124 RESID 65 (S): HA 4.640 4.640 4.514 0.126 RESID 65 (S): C 172.160 172.160 173.883 -1.723 RESID 65 (S): CA 60.890 60.890 59.380 1.510 RESID 65 (S): CB 64.910 64.910 63.789 1.121 RESID 65 (S): H 7.670 7.670 7.778 -0.108 RESID 66 (T): N 117.110 117.110 121.993 -4.883 RESID 66 (T): HA 5.270 5.270 5.023 0.247 RESID 66 (T): C 173.950 173.950 174.578 -0.628 RESID 66 (T): CA 62.340 62.340 62.148 0.192 RESID 66 (T): CB 70.080 70.080 69.729 0.351 RESID 66 (T): H 8.730 8.730 8.756 -0.026 RESID 67 (L): N 127.110 127.110 127.827 -0.717 RESID 67 (L): HA 5.060 5.060 4.914 0.146 RESID 67 (L): C 175.770 175.770 175.889 -0.119 RESID 67 (L): CA 53.900 53.900 54.265 -0.365 RESID 67 (L): CB 44.260 44.260 43.302 0.958 RESID 67 (L): H 9.410 9.410 8.837 0.573 RESID 68 (H): N 118.380 118.380 121.998 -3.618 RESID 68 (H): HA 5.240 5.240 4.941 0.299 RESID 68 (H): C 173.150 173.150 173.642 -0.492 RESID 68 (H): CA 55.000 55.000 54.294 0.706 RESID 68 (H): CB 30.530 30.530 32.197 -1.667 RESID 68 (H): H 9.230 9.230 9.058 0.172 RESID 69 (L): N 124.460 124.460 129.328 -4.868 RESID 69 (L): HA 5.190 5.190 5.103 0.087 RESID 69 (L): C 175.270 175.270 174.216 1.054 RESID 69 (L): CA 53.890 53.890 53.487 0.403 RESID 69 (L): CB 44.380 44.380 44.502 -0.122 RESID 69 (L): H 8.340 8.340 9.067 -0.727 RESID 70 (V): N 126.940 126.940 125.919 1.021 RESID 70 (V): HA 4.350 4.350 4.229 0.121 RESID 70 (V): C 174.000 174.000 174.766 -0.766 RESID 70 (V): CA 60.800 60.800 60.265 0.535 RESID 70 (V): CB 34.910 34.910 33.683 1.227 RESID 70 (V): H 9.200 9.200 8.752 0.448 RESID 71 (L): N 123.130 123.130 123.129 0.001 RESID 71 (L): HA 5.060 5.060 4.942 0.118 RESID 71 (L): C 177.830 177.830 177.141 0.689 RESID 71 (L): CA 53.940 53.940 53.882 0.058 RESID 71 (L): CB 42.850 42.850 43.573 -0.723 RESID 71 (L): H 8.120 8.120 8.412 -0.292 RESID 72 (R): N 123.490 123.490 122.085 1.405 RESID 72 (R): HA 4.301 4.301 4.590 -0.289 RESID 72 (R): C 175.350 175.350 175.383 -0.033 RESID 72 (R): CA 55.610 55.610 55.275 0.335 RESID 72 (R): CB 31.350 31.350 30.670 0.680 RESID 72 (R): H 8.580 8.580 8.154 0.426 N HA C CA CB H RESID 3 (I): -1.114 -0.050 -1.191 0.101 0.546 -0.286 RESID 4 (F): -2.653 0.158 -0.286 0.036 0.833 0.684 RESID 5 (V): -1.558 -0.363 -0.537 -0.263 1.484 0.811 RESID 6 (K): -0.567 -0.077 0.814 0.116 -1.052 0.053 RESID 7 (T): 1.359 -0.167 0.526 0.380 -0.360 0.205 RESID 8 (L): -0.237 -0.070 0.700 0.442 -0.369 0.322 RESID 9 (T): -2.590 0.180 -0.198 -1.126 -0.186 -0.286 RESID 10 (G): -2.050 ----- 0.191 1.002 ----- 0.132 RESID 11 (K): -0.695 0.028 0.353 0.149 -0.290 -0.425 RESID 12 (T): -0.340 0.294 0.346 0.867 0.065 0.373 RESID 13 (I): 4.698 -0.180 1.631 0.763 -0.526 0.545 RESID 14 (T): 0.662 -0.350 0.044 0.459 -0.549 0.444 RESID 15 (L): -1.456 -0.050 -0.046 -0.754 1.963 0.301 RESID 16 (E): 0.667 -0.529 0.696 0.022 -2.237 -0.175 RESID 17 (V): -0.672 0.207 -0.101 -0.376 1.226 -0.300 RESID 18 (E): 0.183 0.315 1.199 -0.895 -0.829 0.114 RESID 19 (P): ----- -0.008 -2.894 -0.578 0.049 ----- RESID 20 (S): -6.590 0.057 0.566 -1.213 0.377 -1.216 RESID 21 (D): 1.127 0.129 0.352 0.219 -0.851 0.281 RESID 22 (T): -3.056 0.092 0.501 -0.994 0.381 -0.707 RESID 23 (I): -1.004 -0.125 1.403 -0.504 -1.696 -0.303 RESID 24 (E): -0.630 -0.084 0.081 0.356 -1.334 1.176 RESID 25 (N): 1.258 0.136 0.171 -0.552 -0.044 -0.124 RESID 26 (V): 1.493 -0.383 1.100 2.515 -1.043 0.096 RESID 27 (K): -2.392 0.284 1.885 -0.580 1.282 0.214 RESID 28 (A): 2.639 0.181 1.058 0.027 -0.612 -0.148 RESID 29 (K): 0.410 0.013 1.287 0.502 0.844 0.552 RESID 30 (I): 0.641 -0.036 0.491 0.906 -0.786 0.027 RESID 31 (Q): 3.442 -0.046 0.680 0.757 -0.856 0.140 RESID 32 (D): 1.812 -0.062 -0.219 0.487 -0.128 -0.173 RESID 33 (K): -3.089 -0.104 -0.139 1.064 0.120 -0.008 RESID 34 (E): -2.076 0.151 0.110 -1.052 1.596 0.453 RESID 35 (G): -0.951 ----- -0.238 0.378 ----- 0.595 RESID 36 (I): -1.554 0.116 -0.621 0.013 1.655 -1.510 RESID 37 (P): ----- -0.048 0.652 0.006 0.502 ----- RESID 38 (P): ----- -0.066 0.453 0.430 1.002 ----- RESID 39 (D): 0.476 -0.067 0.307 0.148 -0.836 0.027 RESID 40 (Q): -0.386 0.115 -1.309 -0.113 0.545 0.216 RESID 41 (Q): -2.047 0.087 0.539 -0.248 3.208 0.110 RESID 42 (R): -4.359 0.026 -0.089 -0.235 0.330 -0.236 RESID 43 (L): -3.445 ----- -0.637 -0.493 1.310 0.086 RESID 44 (I): 0.646 -0.241 1.780 -0.937 -0.547 0.457 RESID 45 (F): -1.400 0.042 0.131 0.420 0.682 -0.184 RESID 46 (A): 2.652 0.131 0.008 -0.439 -0.224 0.215 RESID 47 (G): -0.679 ----- -0.606 0.167 ----- -0.297 RESID 48 (K): 0.302 0.013 -0.759 0.604 0.653 0.004 RESID 49 (Q): -2.210 0.164 0.012 -0.720 -0.084 0.030 RESID 50 (L): -1.303 -0.210 -0.315 -0.249 -1.175 0.488 RESID 51 (E): 3.044 -0.111 -0.556 0.368 -0.709 -0.098 RESID 52 (D): -5.177 -0.118 -0.763 -0.774 -0.103 -0.707 RESID 53 (G): 0.074 ----- 0.398 -0.249 ----- 1.119 RESID 54 (R): -3.278 0.321 -0.247 -1.219 1.689 -0.098 RESID 55 (T): -9.136 0.440 0.670 -1.377 2.044 0.455 RESID 56 (L): -5.659 0.162 1.949 -0.029 -0.715 -0.467 RESID 57 (S): 0.323 0.412 1.255 -0.416 0.318 0.468 RESID 58 (D): 2.026 -0.088 0.938 1.292 -0.774 0.131 RESID 59 (Y): 0.633 0.066 -0.410 1.114 2.191 -0.015 RESID 60 (N): -1.440 0.003 -0.055 0.116 -0.216 0.502 RESID 61 (I): -1.520 -0.562 0.606 1.584 0.676 -1.058 RESID 62 (Q): -0.813 -0.137 0.455 0.135 0.534 0.050 RESID 63 (K): -3.196 0.042 -0.810 -0.477 0.962 -0.019 RESID 64 (E): -6.607 -0.054 0.012 -0.028 -2.819 0.690 RESID 65 (S): -1.124 0.126 -1.723 1.510 1.121 -0.108 RESID 66 (T): -4.883 0.247 -0.628 0.192 0.351 -0.026 RESID 67 (L): -0.717 0.146 -0.119 -0.365 0.958 0.573 RESID 68 (H): -3.618 0.299 -0.492 0.706 -1.667 0.172 RESID 69 (L): -4.868 0.087 1.054 0.403 -0.122 -0.727 RESID 70 (V): 1.021 0.121 -0.766 0.535 1.227 0.448 RESID 71 (L): 0.001 0.118 0.689 0.058 -0.723 -0.292 RESID 72 (R): 1.405 -0.289 -0.033 0.335 0.680 0.426 DATA CS_STAT_INFO N RMS: 2.722 ppm Count: 68 Average Difference: 0.997 +/- 2.551 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 74 Average Difference: -0.047 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.842 ppm Count: 71 Average Difference: -0.162 +/- 0.833 ppm DATA CS_STAT_INFO CA RMS: 0.718 ppm Count: 71 Average Difference: -0.059 +/- 0.721 ppm DATA CS_STAT_INFO CB RMS: 1.101 ppm Count: 67 Average Difference: -0.148 +/- 1.099 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 68 Average Difference: -0.066 +/- 0.481 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 123.829 -0.609 RESID 2 (Q): HA 5.249 5.249 4.721 0.528 RESID 2 (Q): C 175.920 175.920 174.819 1.101 RESID 2 (Q): CA 55.080 55.080 55.205 -0.125 RESID 2 (Q): CB 30.760 30.760 29.902 0.858 RESID 2 (Q): H 8.900 8.900 8.585 0.315 RESID 3 (I): N 115.340 115.340 119.577 -4.237 RESID 3 (I): HA 4.213 4.213 4.369 -0.156 RESID 3 (I): C 172.450 172.450 173.676 -1.226 RESID 3 (I): CA 59.570 59.570 59.586 -0.016 RESID 3 (I): CB 42.210 42.210 40.799 1.411 RESID 3 (I): H 8.320 8.320 7.445 0.875 RESID 4 (F): N 118.110 118.110 120.056 -1.946 RESID 4 (F): HA 5.630 5.630 5.323 0.307 RESID 4 (F): C 175.320 175.320 174.961 0.359 RESID 4 (F): CA 55.210 55.210 55.744 -0.534 RESID 4 (F): CB 41.480 41.480 42.768 -1.288 RESID 4 (F): H 8.610 8.610 7.929 0.681 RESID 5 (V): N 121.000 121.000 121.588 -0.588 RESID 5 (V): HA 4.725 4.725 4.955 -0.231 RESID 5 (V): C 174.870 174.870 174.633 0.237 RESID 5 (V): CA 60.620 60.620 60.961 -0.341 RESID 5 (V): CB 34.230 34.230 34.414 -0.184 RESID 5 (V): H 9.300 9.300 9.228 0.072 RESID 6 (K): N 127.520 127.520 129.456 -1.936 RESID 6 (K): HA 5.367 5.367 5.295 0.072 RESID 6 (K): C 177.140 177.140 176.059 1.081 RESID 6 (K): CA 54.520 54.520 53.601 0.919 RESID 6 (K): CB 35.050 35.050 35.218 -0.168 RESID 6 (K): H 8.820 8.820 8.457 0.363 RESID 7 (T): N 115.400 115.400 117.125 -1.725 RESID 7 (T): HA 4.970 4.970 4.624 0.346 RESID 7 (T): C 176.910 176.910 176.040 0.870 RESID 7 (T): CA 60.470 60.470 60.717 -0.247 RESID 7 (T): CB 70.630 70.630 70.610 0.020 RESID 7 (T): H 8.730 8.730 8.672 0.058 RESID 8 (L): N 121.330 121.330 122.918 -1.588 RESID 8 (L): HA 4.310 4.310 4.017 0.293 RESID 8 (L): C 178.800 178.800 177.563 1.237 RESID 8 (L): CA 57.580 57.580 57.774 -0.194 RESID 8 (L): CB 41.970 41.970 41.925 0.045 RESID 8 (L): H 9.100 9.100 8.797 0.303 RESID 9 (T): N 105.590 105.590 108.447 -2.857 RESID 9 (T): HA 4.428 4.428 4.336 0.092 RESID 9 (T): C 175.520 175.520 175.057 0.463 RESID 9 (T): CA 61.400 61.400 61.969 -0.569 RESID 9 (T): CB 69.140 69.140 68.616 0.524 RESID 9 (T): H 7.630 7.630 7.823 -0.193 RESID 10 (G): N 108.890 108.890 110.748 -1.858 RESID 10 (G): C 174.070 174.070 173.829 0.241 RESID 10 (G): CA 45.460 45.460 44.899 0.561 RESID 10 (G): H 7.810 7.810 7.842 -0.032 RESID 11 (K): N 121.600 121.600 121.616 -0.016 RESID 11 (K): HA 4.361 4.361 4.666 -0.305 RESID 11 (K): C 175.940 175.940 175.623 0.317 RESID 11 (K): CA 56.280 56.280 54.614 1.666 RESID 11 (K): CB 33.200 33.200 34.104 -0.904 RESID 11 (K): H 7.280 7.280 7.888 -0.608 RESID 12 (T): N 120.440 120.440 118.613 1.827 RESID 12 (T): HA 5.046 5.046 4.631 0.415 RESID 12 (T): C 174.320 174.320 174.553 -0.233 RESID 12 (T): CA 62.390 62.390 62.373 0.017 RESID 12 (T): CB 69.910 69.910 69.349 0.561 RESID 12 (T): H 8.650 8.650 8.382 0.268 RESID 13 (I): N 127.110 127.110 128.296 -1.186 RESID 13 (I): HA 4.544 4.544 4.510 0.035 RESID 13 (I): C 175.220 175.220 175.283 -0.063 RESID 13 (I): CA 59.980 59.980 60.766 -0.786 RESID 13 (I): CB 40.950 40.950 38.789 2.161 RESID 13 (I): H 9.450 9.450 9.080 0.370 RESID 14 (T): N 121.520 121.520 124.168 -2.648 RESID 14 (T): HA 4.964 4.964 4.726 0.238 RESID 14 (T): C 173.790 173.790 174.077 -0.287 RESID 14 (T): CA 61.940 61.940 62.588 -0.648 RESID 14 (T): CB 69.650 69.650 69.642 0.008 RESID 14 (T): H 8.710 8.710 8.337 0.373 RESID 15 (L): N 124.800 124.800 128.320 -3.520 RESID 15 (L): HA 4.780 4.780 4.666 0.114 RESID 15 (L): C 174.670 174.670 175.467 -0.797 RESID 15 (L): CA 52.830 52.830 53.597 -0.767 RESID 15 (L): CB 47.070 47.070 44.877 2.193 RESID 15 (L): H 8.710 8.710 8.135 0.575 RESID 16 (E): N 122.160 122.160 121.703 0.457 RESID 16 (E): HA 4.917 4.917 4.495 0.422 RESID 16 (E): C 175.860 175.860 176.241 -0.381 RESID 16 (E): CA 54.820 54.820 55.259 -0.439 RESID 16 (E): CB 29.450 29.450 29.666 -0.216 RESID 16 (E): H 8.140 8.140 8.497 -0.357 RESID 17 (V): N 117.210 117.210 119.584 -2.374 RESID 17 (V): HA 4.714 4.714 4.695 0.019 RESID 17 (V): C 174.160 174.160 175.105 -0.945 RESID 17 (V): CA 58.430 58.430 59.611 -1.181 RESID 17 (V): CB 36.400 36.400 34.723 1.677 RESID 17 (V): H 8.900 8.900 7.768 1.132 RESID 18 (E): N 118.990 118.990 120.097 -1.107 RESID 18 (E): HA 5.079 5.079 4.934 0.145 RESID 18 (E): C 176.160 176.160 175.148 1.012 RESID 18 (E): CA 52.720 52.720 53.101 -0.381 RESID 18 (E): CB 30.310 30.310 32.988 -2.678 RESID 18 (E): H 8.640 8.640 8.580 0.060 RESID 19 (P): HA 4.141 4.141 4.201 -0.060 RESID 19 (P): C 175.310 175.310 177.338 -2.028 RESID 19 (P): CA 65.470 65.470 65.526 -0.056 RESID 19 (P): CB 31.950 31.950 32.007 -0.057 RESID 20 (S): N 103.400 103.400 109.315 -5.915 RESID 20 (S): HA 4.370 4.370 4.470 -0.100 RESID 20 (S): C 174.660 174.660 173.664 0.996 RESID 20 (S): CA 57.400 57.400 58.823 -1.423 RESID 20 (S): CB 63.370 63.370 62.832 0.538 RESID 20 (S): H 7.040 7.040 8.013 -0.973 RESID 21 (D): N 123.480 123.480 123.730 -0.250 RESID 21 (D): HA 4.695 4.695 4.690 0.005 RESID 21 (D): C 176.360 176.360 175.534 0.826 RESID 21 (D): CA 55.700 55.700 55.001 0.699 RESID 21 (D): CB 40.800 40.800 41.898 -1.098 RESID 21 (D): H 8.030 8.030 8.199 -0.169 RESID 22 (T): N 108.800 108.800 113.246 -4.446 RESID 22 (T): HA 4.920 4.920 4.634 0.286 RESID 22 (T): C 176.750 176.750 176.013 0.737 RESID 22 (T): CA 59.690 59.690 61.510 -1.820 RESID 22 (T): CB 71.200 71.200 69.762 1.438 RESID 22 (T): H 7.900 7.900 8.452 -0.552 RESID 23 (I): N 121.190 121.190 123.394 -2.204 RESID 23 (I): HA 3.657 3.657 3.734 -0.077 RESID 23 (I): C 179.040 179.040 177.525 1.515 RESID 23 (I): CA 62.260 62.260 62.791 -0.531 RESID 23 (I): CB 34.350 34.350 36.406 -2.056 RESID 23 (I): H 8.560 8.560 8.971 -0.411 RESID 24 (E): N 120.830 120.830 120.146 0.684 RESID 24 (E): HA 3.917 3.917 3.902 0.015 RESID 24 (E): C 178.640 178.640 178.468 0.172 RESID 24 (E): CA 60.220 60.220 59.927 0.293 RESID 24 (E): CB 28.280 28.280 29.518 -1.238 RESID 24 (E): H 9.760 9.760 8.430 1.330 RESID 25 (N): N 120.570 120.570 117.946 2.624 RESID 25 (N): HA 4.525 4.525 4.518 0.007 RESID 25 (N): C 178.380 178.380 177.824 0.556 RESID 25 (N): CA 56.060 56.060 55.927 0.133 RESID 25 (N): CB 38.450 38.450 38.207 0.243 RESID 25 (N): H 7.920 7.920 7.673 0.247 RESID 26 (V): N 121.710 121.710 120.554 1.156 RESID 26 (V): HA 3.397 3.397 3.707 -0.310 RESID 26 (V): C 177.950 177.950 177.845 0.105 RESID 26 (V): CA 67.660 67.660 65.710 1.950 RESID 26 (V): CB 30.840 30.840 31.702 -0.862 RESID 26 (V): H 8.070 8.070 7.843 0.227 RESID 27 (K): N 118.860 118.860 120.722 -1.862 RESID 27 (K): HA 4.580 4.580 4.074 0.506 RESID 27 (K): C 180.550 180.550 178.923 1.627 RESID 27 (K): CA 59.250 59.250 59.846 -0.596 RESID 27 (K): CB 33.730 33.730 32.347 1.383 RESID 27 (K): H 8.560 8.560 8.309 0.251 RESID 28 (A): N 123.440 123.440 121.184 2.256 RESID 28 (A): HA 4.160 4.160 4.064 0.096 RESID 28 (A): C 180.300 180.300 179.498 0.802 RESID 28 (A): CA 55.370 55.370 54.986 0.384 RESID 28 (A): CB 17.710 17.710 18.305 -0.595 RESID 28 (A): H 8.060 8.060 8.245 -0.185 RESID 29 (K): N 119.940 119.940 118.394 1.546 RESID 29 (K): HA 4.207 4.207 3.935 0.272 RESID 29 (K): C 180.320 180.320 178.969 1.351 RESID 29 (K): CA 59.650 59.650 59.547 0.103 RESID 29 (K): CB 33.290 33.290 32.138 1.152 RESID 29 (K): H 7.850 7.850 7.523 0.327 RESID 30 (I): N 121.080 121.080 119.441 1.639 RESID 30 (I): HA 3.507 3.507 3.688 -0.181 RESID 30 (I): C 178.310 178.310 177.447 0.863 RESID 30 (I): CA 66.150 66.150 64.707 1.443 RESID 30 (I): CB 36.800 36.800 37.594 -0.795 RESID 30 (I): H 8.280 8.280 8.020 0.260 RESID 31 (Q): N 123.490 123.490 120.551 2.939 RESID 31 (Q): HA 3.829 3.829 3.842 -0.013 RESID 31 (Q): C 178.890 178.890 178.246 0.644 RESID 31 (Q): CA 60.000 60.000 59.437 0.563 RESID 31 (Q): CB 27.720 27.720 28.333 -0.613 RESID 31 (Q): H 8.580 8.580 8.361 0.219 RESID 32 (D): N 119.360 119.360 118.375 0.985 RESID 32 (D): HA 4.354 4.354 4.408 -0.054 RESID 32 (D): C 177.250 177.250 177.460 -0.210 RESID 32 (D): CA 57.190 57.190 56.852 0.338 RESID 32 (D): CB 40.580 40.580 40.707 -0.127 RESID 32 (D): H 8.010 8.010 8.025 -0.015 RESID 33 (K): N 115.130 115.130 118.845 -3.715 RESID 33 (K): HA 4.337 4.337 4.333 0.004 RESID 33 (K): C 177.870 177.870 178.248 -0.378 RESID 33 (K): CA 58.050 58.050 57.765 0.285 RESID 33 (K): CB 34.170 34.170 33.420 0.750 RESID 33 (K): H 7.430 7.430 7.584 -0.154 RESID 34 (E): N 113.870 113.870 114.996 -1.126 RESID 34 (E): HA 4.625 4.625 4.544 0.081 RESID 34 (E): C 177.840 177.840 176.890 0.950 RESID 34 (E): CA 55.170 55.170 56.022 -0.852 RESID 34 (E): CB 32.660 32.660 31.966 0.694 RESID 34 (E): H 8.740 8.740 8.334 0.406 RESID 35 (G): N 108.650 108.650 108.694 -0.044 RESID 35 (G): C 173.960 173.960 174.255 -0.295 RESID 35 (G): CA 46.080 46.080 45.486 0.594 RESID 35 (G): H 8.530 8.530 8.134 0.396 RESID 36 (I): N 119.880 119.880 121.847 -1.967 RESID 36 (I): HA 4.445 4.445 4.605 -0.160 RESID 36 (I): C 173.590 173.590 174.327 -0.737 RESID 36 (I): CA 57.750 57.750 57.330 0.420 RESID 36 (I): CB 40.580 40.580 37.172 3.408 RESID 36 (I): H 6.150 6.150 7.670 -1.520 RESID 37 (P): HA 4.634 4.634 4.452 0.182 RESID 37 (P): C 176.940 176.940 176.261 0.679 RESID 37 (P): CA 61.660 61.660 62.730 -1.070 RESID 37 (P): CB 31.850 31.850 31.649 0.201 RESID 38 (P): HA 4.117 4.117 4.221 -0.104 RESID 38 (P): C 178.320 178.320 178.586 -0.266 RESID 38 (P): CA 66.260 66.260 65.615 0.645 RESID 38 (P): CB 32.890 32.890 31.860 1.030 RESID 39 (D): N 113.380 113.380 116.307 -2.927 RESID 39 (D): HA 4.430 4.430 4.377 0.053 RESID 39 (D): C 177.090 177.090 177.556 -0.466 RESID 39 (D): CA 55.640 55.640 56.462 -0.822 RESID 39 (D): CB 39.540 39.540 40.579 -1.039 RESID 39 (D): H 8.550 8.550 8.591 -0.041 RESID 40 (Q): N 116.780 116.780 116.625 0.155 RESID 40 (Q): HA 4.464 4.464 4.286 0.178 RESID 40 (Q): C 175.380 175.380 176.383 -1.003 RESID 40 (Q): CA 55.640 55.640 57.640 -2.000 RESID 40 (Q): CB 30.140 30.140 29.586 0.554 RESID 40 (Q): H 7.820 7.820 7.660 0.160 RESID 41 (Q): N 117.720 117.720 117.991 -0.271 RESID 41 (Q): HA 4.244 4.244 4.857 -0.613 RESID 41 (Q): C 176.300 176.300 175.090 1.210 RESID 41 (Q): CA 56.470 56.470 55.176 1.294 RESID 41 (Q): CB 31.650 31.650 30.045 1.605 RESID 41 (Q): H 7.480 7.480 7.466 0.014 RESID 42 (R): N 122.680 122.680 123.617 -0.937 RESID 42 (R): HA 4.500 4.500 4.607 -0.107 RESID 42 (R): C 174.050 174.050 174.881 -0.831 RESID 42 (R): CA 55.050 55.050 54.683 0.367 RESID 42 (R): CB 31.750 31.750 31.565 0.185 RESID 42 (R): H 8.530 8.530 8.939 -0.409 RESID 43 (L): N 124.040 124.040 126.216 -2.176 RESID 43 (L): C 175.290 175.290 176.014 -0.724 RESID 43 (L): CA 52.980 52.980 53.588 -0.608 RESID 43 (L): CB 45.790 45.790 43.992 1.798 RESID 43 (L): H 8.820 8.820 8.776 0.044 RESID 44 (I): N 121.920 121.920 122.678 -0.758 RESID 44 (I): HA 4.992 4.992 5.015 -0.023 RESID 44 (I): C 176.060 176.060 174.683 1.377 RESID 44 (I): CA 58.980 58.980 59.387 -0.407 RESID 44 (I): CB 41.420 41.420 40.179 1.241 RESID 44 (I): H 9.030 9.030 8.615 0.415 RESID 45 (F): N 125.390 125.390 128.112 -2.722 RESID 45 (F): HA 5.045 5.045 5.008 0.037 RESID 45 (F): C 174.470 174.470 174.340 0.130 RESID 45 (F): CA 57.020 57.020 56.638 0.382 RESID 45 (F): CB 43.760 43.760 42.891 0.869 RESID 45 (F): H 8.830 8.830 8.563 0.267 RESID 46 (A): N 132.200 132.200 130.483 1.717 RESID 46 (A): HA 3.690 3.690 3.673 0.017 RESID 46 (A): C 177.290 177.290 177.167 0.123 RESID 46 (A): CA 52.540 52.540 52.772 -0.232 RESID 46 (A): CB 16.570 16.570 16.565 0.005 RESID 46 (A): H 8.810 8.810 8.846 -0.036 RESID 47 (G): N 102.340 102.340 103.650 -1.310 RESID 47 (G): C 173.810 173.810 174.398 -0.588 RESID 47 (G): CA 45.350 45.350 45.602 -0.252 RESID 47 (G): H 8.130 8.130 8.577 -0.447 RESID 48 (K): N 121.570 121.570 120.585 0.985 RESID 48 (K): HA 4.622 4.622 4.620 0.002 RESID 48 (K): C 174.700 174.700 175.742 -1.042 RESID 48 (K): CA 54.550 54.550 54.842 -0.292 RESID 48 (K): CB 34.530 34.530 34.591 -0.061 RESID 48 (K): H 7.980 7.980 8.016 -0.036 RESID 49 (Q): N 122.410 122.410 122.916 -0.506 RESID 49 (Q): HA 4.560 4.560 4.557 0.003 RESID 49 (Q): C 175.670 175.670 175.954 -0.284 RESID 49 (Q): CA 55.740 55.740 56.070 -0.330 RESID 49 (Q): CB 29.000 29.000 29.590 -0.590 RESID 49 (Q): H 8.600 8.600 8.536 0.064 RESID 50 (L): N 125.520 125.520 124.480 1.040 RESID 50 (L): HA 4.090 4.090 4.127 -0.037 RESID 50 (L): C 176.660 176.660 175.848 0.812 RESID 50 (L): CA 54.240 54.240 54.092 0.148 RESID 50 (L): CB 41.570 41.570 42.560 -0.990 RESID 50 (L): H 8.530 8.530 8.143 0.387 RESID 51 (E): N 122.940 122.940 123.472 -0.532 RESID 51 (E): HA 4.488 4.488 4.614 -0.126 RESID 51 (E): C 175.870 175.870 176.343 -0.473 RESID 51 (E): CA 55.960 55.960 54.798 1.162 RESID 51 (E): CB 31.570 31.570 32.823 -1.253 RESID 51 (E): H 8.400 8.400 8.761 -0.361 RESID 52 (D): N 120.030 120.030 125.275 -5.245 RESID 52 (D): HA 4.359 4.359 4.484 -0.125 RESID 52 (D): C 177.330 177.330 177.891 -0.561 RESID 52 (D): CA 56.960 56.960 57.353 -0.393 RESID 52 (D): CB 40.850 40.850 40.868 -0.018 RESID 52 (D): H 8.160 8.160 8.829 -0.669 RESID 53 (G): N 106.660 106.660 105.641 1.019 RESID 53 (G): C 174.870 174.870 174.216 0.654 RESID 53 (G): CA 45.170 45.170 44.882 0.288 RESID 53 (G): H 9.390 9.390 8.444 0.946 RESID 54 (R): N 119.050 119.050 120.016 -0.966 RESID 54 (R): HA 4.695 4.695 4.640 0.055 RESID 54 (R): C 175.350 175.350 174.770 0.580 RESID 54 (R): CA 54.390 54.390 54.298 0.092 RESID 54 (R): CB 32.650 32.650 33.507 -0.857 RESID 54 (R): H 7.460 7.460 7.643 -0.183 RESID 55 (T): N 108.400 108.400 110.836 -2.436 RESID 55 (T): HA 5.240 5.240 5.139 0.101 RESID 55 (T): C 176.560 176.560 175.985 0.575 RESID 55 (T): CA 59.690 59.690 59.696 -0.006 RESID 55 (T): CB 72.260 72.260 71.585 0.675 RESID 55 (T): H 8.730 8.730 8.861 -0.131 RESID 56 (L): N 117.920 117.920 120.699 -2.779 RESID 56 (L): HA 4.060 4.060 3.904 0.156 RESID 56 (L): C 180.810 180.810 178.823 1.987 RESID 56 (L): CA 58.710 58.710 58.571 0.139 RESID 56 (L): CB 40.370 40.370 41.531 -1.161 RESID 56 (L): H 8.140 8.140 8.120 0.020 RESID 57 (S): N 113.330 113.330 114.526 -1.196 RESID 57 (S): HA 4.370 4.370 4.120 0.250 RESID 57 (S): C 178.310 178.310 176.814 1.496 RESID 57 (S): CA 61.080 61.080 61.713 -0.633 RESID 57 (S): CB 62.530 62.530 62.727 -0.197 RESID 57 (S): H 8.470 8.470 7.956 0.514 RESID 58 (D): N 124.190 124.190 120.631 3.559 RESID 58 (D): HA 4.296 4.296 4.335 -0.039 RESID 58 (D): C 177.400 177.400 176.212 1.188 RESID 58 (D): CA 57.180 57.180 56.216 0.964 RESID 58 (D): CB 40.100 40.100 40.299 -0.199 RESID 58 (D): H 7.930 7.930 7.757 0.173 RESID 59 (Y): N 115.510 115.510 114.201 1.309 RESID 59 (Y): HA 4.670 4.670 4.624 0.046 RESID 59 (Y): C 174.700 174.700 174.836 -0.136 RESID 59 (Y): CA 58.250 58.250 57.070 1.180 RESID 59 (Y): CB 40.070 40.070 38.815 1.255 RESID 59 (Y): H 7.250 7.250 7.251 -0.001 RESID 60 (N): N 115.900 115.900 117.988 -2.088 RESID 60 (N): HA 4.355 4.355 4.343 0.012 RESID 60 (N): C 174.340 174.340 174.560 -0.220 RESID 60 (N): CA 54.120 54.120 53.755 0.365 RESID 60 (N): CB 37.410 37.410 37.722 -0.312 RESID 60 (N): H 8.150 8.150 7.631 0.519 RESID 61 (I): N 118.600 118.600 118.359 0.241 RESID 61 (I): HA 3.393 3.393 3.892 -0.499 RESID 61 (I): C 174.610 174.610 175.650 -1.040 RESID 61 (I): CA 62.420 62.420 61.493 0.927 RESID 61 (I): CB 36.740 36.740 38.243 -1.503 RESID 61 (I): H 7.250 7.250 7.664 -0.414 RESID 62 (Q): N 124.740 124.740 124.869 -0.129 RESID 62 (Q): HA 4.506 4.506 4.780 -0.274 RESID 62 (Q): C 175.970 175.970 175.398 0.572 RESID 62 (Q): CA 53.660 53.660 52.894 0.766 RESID 62 (Q): CB 31.650 31.650 31.375 0.275 RESID 62 (Q): H 7.610 7.610 8.272 -0.662 RESID 63 (K): N 120.300 120.300 120.476 -0.176 RESID 63 (K): HA 4.001 4.001 4.039 -0.038 RESID 63 (K): C 175.810 175.810 176.653 -0.843 RESID 63 (K): CA 57.790 57.790 57.659 0.131 RESID 63 (K): CB 32.650 32.650 30.321 2.329 RESID 63 (K): H 8.490 8.490 8.614 -0.124 RESID 64 (E): N 113.950 113.950 119.242 -5.292 RESID 64 (E): HA 3.465 3.465 3.818 -0.353 RESID 64 (E): C 175.250 175.250 176.011 -0.761 RESID 64 (E): CA 57.890 57.890 57.530 0.360 RESID 64 (E): CB 25.900 25.900 28.337 -2.437 RESID 64 (E): H 9.280 9.280 8.692 0.588 RESID 65 (S): N 114.730 114.730 116.897 -2.167 RESID 65 (S): HA 4.640 4.640 4.504 0.136 RESID 65 (S): C 172.160 172.160 174.468 -2.308 RESID 65 (S): CA 60.890 60.890 59.922 0.968 RESID 65 (S): CB 64.910 64.910 63.650 1.260 RESID 65 (S): H 7.670 7.670 7.763 -0.093 RESID 66 (T): N 117.110 117.110 123.475 -6.365 RESID 66 (T): HA 5.270 5.270 4.892 0.378 RESID 66 (T): C 173.950 173.950 174.424 -0.474 RESID 66 (T): CA 62.340 62.340 63.921 -1.581 RESID 66 (T): CB 70.080 70.080 69.608 0.472 RESID 66 (T): H 8.730 8.730 8.601 0.129 RESID 67 (L): N 127.110 127.110 126.166 0.944 RESID 67 (L): HA 5.060 5.060 5.218 -0.158 RESID 67 (L): C 175.770 175.770 175.583 0.187 RESID 67 (L): CA 53.900 53.900 53.064 0.836 RESID 67 (L): CB 44.260 44.260 44.789 -0.529 RESID 67 (L): H 9.410 9.410 8.399 1.011 RESID 68 (H): N 118.380 118.380 118.176 0.204 RESID 68 (H): HA 5.240 5.240 5.352 -0.112 RESID 68 (H): C 173.150 173.150 174.203 -1.053 RESID 68 (H): CA 55.000 55.000 54.918 0.082 RESID 68 (H): CB 30.530 30.530 32.877 -2.347 RESID 68 (H): H 9.230 9.230 8.515 0.715 RESID 69 (L): N 124.460 124.460 124.661 -0.201 RESID 69 (L): HA 5.190 5.190 5.038 0.152 RESID 69 (L): C 175.270 175.270 175.044 0.226 RESID 69 (L): CA 53.890 53.890 53.908 -0.018 RESID 69 (L): CB 44.380 44.380 44.054 0.326 RESID 69 (L): H 8.340 8.340 8.282 0.058 RESID 70 (V): N 126.940 126.940 124.512 2.428 RESID 70 (V): HA 4.350 4.350 4.493 -0.143 RESID 70 (V): C 174.000 174.000 174.187 -0.187 RESID 70 (V): CA 60.800 60.800 60.517 0.284 RESID 70 (V): CB 34.910 34.910 35.701 -0.791 RESID 70 (V): H 9.200 9.200 8.676 0.524 RESID 71 (L): N 123.130 123.130 123.327 -0.197 RESID 71 (L): HA 5.060 5.060 5.395 -0.335 RESID 71 (L): C 177.830 177.830 176.154 1.676 RESID 71 (L): CA 53.940 53.940 53.218 0.722 RESID 71 (L): CB 42.850 42.850 44.435 -1.585 RESID 71 (L): H 8.120 8.120 8.341 -0.221 RESID 72 (R): N 123.490 123.490 122.845 0.645 RESID 72 (R): HA 4.301 4.301 4.674 -0.373 RESID 72 (R): C 175.350 175.350 175.292 0.058 RESID 72 (R): CA 55.610 55.610 55.463 0.147 RESID 72 (R): CB 31.350 31.350 32.806 -1.456 RESID 72 (R): H 8.580 8.580 8.761 -0.181 N HA C CA CB H RESID 3 (I): -4.237 -0.156 -1.226 -0.016 1.411 0.875 RESID 4 (F): -1.946 0.307 0.359 -0.534 -1.288 0.681 RESID 5 (V): -0.588 -0.231 0.237 -0.341 -0.184 0.072 RESID 6 (K): -1.936 0.072 1.081 0.919 -0.168 0.363 RESID 7 (T): -1.725 0.346 0.870 -0.247 0.020 0.058 RESID 8 (L): -1.588 0.293 1.237 -0.194 0.045 0.303 RESID 9 (T): -2.857 0.092 0.463 -0.569 0.524 -0.193 RESID 10 (G): -1.858 ----- 0.241 0.561 ----- -0.032 RESID 11 (K): -0.016 -0.305 0.317 1.666 -0.904 -0.608 RESID 12 (T): 1.827 0.415 -0.233 0.017 0.561 0.268 RESID 13 (I): -1.186 0.035 -0.063 -0.786 2.161 0.370 RESID 14 (T): -2.648 0.238 -0.287 -0.648 0.008 0.373 RESID 15 (L): -3.520 0.114 -0.797 -0.767 2.193 0.575 RESID 16 (E): 0.457 0.422 -0.381 -0.439 -0.216 -0.357 RESID 17 (V): -2.374 0.019 -0.945 -1.181 1.677 1.132 RESID 18 (E): -1.107 0.145 1.012 -0.381 -2.678 0.060 RESID 19 (P): ----- -0.060 -2.028 -0.056 -0.057 ----- RESID 20 (S): -5.915 -0.100 0.996 -1.423 0.538 -0.973 RESID 21 (D): -0.250 0.005 0.826 0.699 -1.098 -0.169 RESID 22 (T): -4.446 0.286 0.737 -1.820 1.438 -0.552 RESID 23 (I): -2.204 -0.077 1.515 -0.531 -2.056 -0.411 RESID 24 (E): 0.684 0.015 0.172 0.293 -1.238 1.330 RESID 25 (N): 2.624 0.007 0.556 0.133 0.243 0.247 RESID 26 (V): 1.156 -0.310 0.105 1.950 -0.862 0.227 RESID 27 (K): -1.862 0.506 1.627 -0.596 1.383 0.251 RESID 28 (A): 2.256 0.096 0.802 0.384 -0.595 -0.185 RESID 29 (K): 1.546 0.272 1.351 0.103 1.152 0.327 RESID 30 (I): 1.639 -0.181 0.863 1.443 -0.795 0.260 RESID 31 (Q): 2.939 -0.013 0.644 0.563 -0.613 0.219 RESID 32 (D): 0.985 -0.054 -0.210 0.338 -0.127 -0.015 RESID 33 (K): -3.715 0.004 -0.378 0.285 0.750 -0.154 RESID 34 (E): -1.126 0.081 0.950 -0.852 0.694 0.406 RESID 35 (G): -0.044 ----- -0.295 0.594 ----- 0.396 RESID 36 (I): -1.967 -0.160 -0.737 0.420 3.408 -1.520 RESID 37 (P): ----- 0.182 0.679 -1.070 0.201 ----- RESID 38 (P): ----- -0.104 -0.266 0.645 1.030 ----- RESID 39 (D): -2.927 0.053 -0.466 -0.822 -1.039 -0.041 RESID 40 (Q): 0.155 0.178 -1.003 -2.000 0.554 0.160 RESID 41 (Q): -0.271 -0.613 1.210 1.294 1.605 0.014 RESID 42 (R): -0.937 -0.107 -0.831 0.367 0.185 -0.409 RESID 43 (L): -2.176 ----- -0.724 -0.608 1.798 0.044 RESID 44 (I): -0.758 -0.023 1.377 -0.407 1.241 0.415 RESID 45 (F): -2.722 0.037 0.130 0.382 0.869 0.267 RESID 46 (A): 1.717 0.017 0.123 -0.232 0.005 -0.036 RESID 47 (G): -1.310 ----- -0.588 -0.252 ----- -0.447 RESID 48 (K): 0.985 0.002 -1.042 -0.292 -0.061 -0.036 RESID 49 (Q): -0.506 0.003 -0.284 -0.330 -0.590 0.064 RESID 50 (L): 1.040 -0.037 0.812 0.148 -0.990 0.387 RESID 51 (E): -0.532 -0.126 -0.473 1.162 -1.253 -0.361 RESID 52 (D): -5.245 -0.125 -0.561 -0.393 -0.018 -0.669 RESID 53 (G): 1.019 ----- 0.654 0.288 ----- 0.946 RESID 54 (R): -0.966 0.055 0.580 0.092 -0.857 -0.183 RESID 55 (T): -2.436 0.101 0.575 -0.006 0.675 -0.131 RESID 56 (L): -2.779 0.156 1.987 0.139 -1.161 0.020 RESID 57 (S): -1.196 0.250 1.496 -0.633 -0.197 0.514 RESID 58 (D): 3.559 -0.039 1.188 0.964 -0.199 0.173 RESID 59 (Y): 1.309 0.046 -0.136 1.180 1.255 -0.001 RESID 60 (N): -2.088 0.012 -0.220 0.365 -0.312 0.519 RESID 61 (I): 0.241 -0.499 -1.040 0.927 -1.503 -0.414 RESID 62 (Q): -0.129 -0.274 0.572 0.766 0.275 -0.662 RESID 63 (K): -0.176 -0.038 -0.843 0.131 2.329 -0.124 RESID 64 (E): -5.292 -0.353 -0.761 0.360 -2.437 0.588 RESID 65 (S): -2.167 0.136 -2.308 0.968 1.260 -0.093 RESID 66 (T): -6.365 0.378 -0.474 -1.581 0.472 0.129 RESID 67 (L): 0.944 -0.158 0.187 0.836 -0.529 1.011 RESID 68 (H): 0.204 -0.112 -1.053 0.082 -2.347 0.715 RESID 69 (L): -0.201 0.152 0.226 -0.018 0.326 0.058 RESID 70 (V): 2.428 -0.143 -0.187 0.284 -0.791 0.524 RESID 71 (L): -0.197 -0.335 1.676 0.722 -1.585 -0.221 RESID 72 (R): 0.645 -0.373 0.058 0.147 -1.456 -0.181 DATA CS_STAT_INFO N RMS: 2.296 ppm Count: 68 Average Difference: 0.893 +/- 2.131 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 74 Average Difference: -0.043 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.893 ppm Count: 71 Average Difference: -0.151 +/- 0.887 ppm DATA CS_STAT_INFO CA RMS: 0.773 ppm Count: 71 Average Difference: -0.035 +/- 0.777 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 67 Average Difference: -0.044 +/- 1.213 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 68 Average Difference: -0.095 +/- 0.481 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.801 0.419 RESID 2 (Q): HA 5.249 5.249 5.115 0.134 RESID 2 (Q): C 175.920 175.920 175.611 0.309 RESID 2 (Q): CA 55.080 55.080 55.075 0.005 RESID 2 (Q): CB 30.760 30.760 29.825 0.935 RESID 2 (Q): H 8.900 8.900 8.477 0.423 RESID 3 (I): N 115.340 115.340 117.535 -2.195 RESID 3 (I): HA 4.213 4.213 4.200 0.013 RESID 3 (I): C 172.450 172.450 173.526 -1.076 RESID 3 (I): CA 59.570 59.570 59.390 0.180 RESID 3 (I): CB 42.210 42.210 41.181 1.030 RESID 3 (I): H 8.320 8.320 8.200 0.120 RESID 4 (F): N 118.110 118.110 121.252 -3.142 RESID 4 (F): HA 5.630 5.630 5.397 0.233 RESID 4 (F): C 175.320 175.320 176.081 -0.761 RESID 4 (F): CA 55.210 55.210 56.379 -1.169 RESID 4 (F): CB 41.480 41.480 40.770 0.710 RESID 4 (F): H 8.610 8.610 7.672 0.938 RESID 5 (V): N 121.000 121.000 121.196 -0.196 RESID 5 (V): HA 4.725 4.725 4.742 -0.017 RESID 5 (V): C 174.870 174.870 175.286 -0.416 RESID 5 (V): CA 60.620 60.620 61.480 -0.860 RESID 5 (V): CB 34.230 34.230 33.793 0.437 RESID 5 (V): H 9.300 9.300 8.757 0.543 RESID 6 (K): N 127.520 127.520 128.211 -0.691 RESID 6 (K): HA 5.367 5.367 4.877 0.490 RESID 6 (K): C 177.140 177.140 176.848 0.292 RESID 6 (K): CA 54.520 54.520 54.090 0.430 RESID 6 (K): CB 35.050 35.050 33.245 1.805 RESID 6 (K): H 8.820 8.820 9.032 -0.212 RESID 7 (T): N 115.400 115.400 115.590 -0.190 RESID 7 (T): HA 4.970 4.970 4.492 0.478 RESID 7 (T): C 176.910 176.910 176.306 0.604 RESID 7 (T): CA 60.470 60.470 60.092 0.378 RESID 7 (T): CB 70.630 70.630 70.612 0.018 RESID 7 (T): H 8.730 8.730 7.741 0.989 RESID 8 (L): N 121.330 121.330 119.755 1.575 RESID 8 (L): HA 4.310 4.310 4.227 0.083 RESID 8 (L): C 178.800 178.800 178.361 0.439 RESID 8 (L): CA 57.580 57.580 57.643 -0.063 RESID 8 (L): CB 41.970 41.970 41.931 0.039 RESID 8 (L): H 9.100 9.100 8.692 0.408 RESID 9 (T): N 105.590 105.590 106.987 -1.397 RESID 9 (T): HA 4.428 4.428 4.273 0.155 RESID 9 (T): C 175.520 175.520 175.750 -0.230 RESID 9 (T): CA 61.400 61.400 62.406 -1.006 RESID 9 (T): CB 69.140 69.140 68.661 0.479 RESID 9 (T): H 7.630 7.630 7.751 -0.121 RESID 10 (G): N 108.890 108.890 111.298 -2.408 RESID 10 (G): C 174.070 174.070 173.826 0.244 RESID 10 (G): CA 45.460 45.460 44.941 0.519 RESID 10 (G): H 7.810 7.810 7.685 0.125 RESID 11 (K): N 121.600 121.600 120.151 1.449 RESID 11 (K): HA 4.361 4.361 4.288 0.073 RESID 11 (K): C 175.940 175.940 176.036 -0.096 RESID 11 (K): CA 56.280 56.280 56.359 -0.079 RESID 11 (K): CB 33.200 33.200 32.943 0.257 RESID 11 (K): H 7.280 7.280 7.572 -0.292 RESID 12 (T): N 120.440 120.440 117.151 3.289 RESID 12 (T): HA 5.046 5.046 5.082 -0.036 RESID 12 (T): C 174.320 174.320 174.425 -0.105 RESID 12 (T): CA 62.390 62.390 62.172 0.218 RESID 12 (T): CB 69.910 69.910 70.270 -0.360 RESID 12 (T): H 8.650 8.650 8.192 0.458 RESID 13 (I): N 127.110 127.110 123.973 3.137 RESID 13 (I): HA 4.544 4.544 4.458 0.086 RESID 13 (I): C 175.220 175.220 174.995 0.225 RESID 13 (I): CA 59.980 59.980 60.151 -0.171 RESID 13 (I): CB 40.950 40.950 42.538 -1.589 RESID 13 (I): H 9.450 9.450 8.390 1.060 RESID 14 (T): N 121.520 121.520 122.527 -1.007 RESID 14 (T): HA 4.964 4.964 5.067 -0.103 RESID 14 (T): C 173.790 173.790 173.573 0.217 RESID 14 (T): CA 61.940 61.940 61.853 0.087 RESID 14 (T): CB 69.650 69.650 69.534 0.117 RESID 14 (T): H 8.710 8.710 8.362 0.348 RESID 15 (L): N 124.800 124.800 127.756 -2.956 RESID 15 (L): HA 4.780 4.780 4.738 0.042 RESID 15 (L): C 174.670 174.670 174.470 0.200 RESID 15 (L): CA 52.830 52.830 53.988 -1.158 RESID 15 (L): CB 47.070 47.070 46.333 0.737 RESID 15 (L): H 8.710 8.710 8.977 -0.267 RESID 16 (E): N 122.160 122.160 125.336 -3.176 RESID 16 (E): HA 4.917 4.917 4.469 0.448 RESID 16 (E): C 175.860 175.860 175.037 0.823 RESID 16 (E): CA 54.820 54.820 55.749 -0.929 RESID 16 (E): CB 29.450 29.450 30.371 -0.921 RESID 16 (E): H 8.140 8.140 8.734 -0.594 RESID 17 (V): N 117.210 117.210 121.754 -4.544 RESID 17 (V): HA 4.714 4.714 4.301 0.413 RESID 17 (V): C 174.160 174.160 174.814 -0.654 RESID 17 (V): CA 58.430 58.430 59.861 -1.431 RESID 17 (V): CB 36.400 36.400 34.057 2.343 RESID 17 (V): H 8.900 8.900 7.901 0.999 RESID 18 (E): N 118.990 118.990 123.377 -4.387 RESID 18 (E): HA 5.079 5.079 4.802 0.277 RESID 18 (E): C 176.160 176.160 176.081 0.079 RESID 18 (E): CA 52.720 52.720 52.935 -0.215 RESID 18 (E): CB 30.310 30.310 30.144 0.166 RESID 18 (E): H 8.640 8.640 7.975 0.665 RESID 19 (P): HA 4.141 4.141 4.266 -0.125 RESID 19 (P): C 175.310 175.310 177.081 -1.771 RESID 19 (P): CA 65.470 65.470 65.540 -0.070 RESID 19 (P): CB 31.950 31.950 32.081 -0.131 RESID 20 (S): N 103.400 103.400 108.060 -4.660 RESID 20 (S): HA 4.370 4.370 4.429 -0.060 RESID 20 (S): C 174.660 174.660 173.884 0.776 RESID 20 (S): CA 57.400 57.400 56.833 0.567 RESID 20 (S): CB 63.370 63.370 62.705 0.665 RESID 20 (S): H 7.040 7.040 7.741 -0.701 RESID 21 (D): N 123.480 123.480 124.137 -0.657 RESID 21 (D): HA 4.695 4.695 4.442 0.253 RESID 21 (D): C 176.360 176.360 176.604 -0.244 RESID 21 (D): CA 55.700 55.700 56.383 -0.683 RESID 21 (D): CB 40.800 40.800 41.806 -1.006 RESID 21 (D): H 8.030 8.030 7.762 0.268 RESID 22 (T): N 108.800 108.800 113.242 -4.442 RESID 22 (T): HA 4.920 4.920 5.131 -0.211 RESID 22 (T): C 176.750 176.750 176.392 0.358 RESID 22 (T): CA 59.690 59.690 60.454 -0.764 RESID 22 (T): CB 71.200 71.200 70.806 0.394 RESID 22 (T): H 7.900 7.900 8.471 -0.571 RESID 23 (I): N 121.190 121.190 121.484 -0.294 RESID 23 (I): HA 3.657 3.657 3.833 -0.176 RESID 23 (I): C 179.040 179.040 177.798 1.242 RESID 23 (I): CA 62.260 62.260 61.929 0.331 RESID 23 (I): CB 34.350 34.350 36.093 -1.743 RESID 23 (I): H 8.560 8.560 9.032 -0.472 RESID 24 (E): N 120.830 120.830 120.428 0.402 RESID 24 (E): HA 3.917 3.917 3.975 -0.058 RESID 24 (E): C 178.640 178.640 178.345 0.295 RESID 24 (E): CA 60.220 60.220 59.631 0.589 RESID 24 (E): CB 28.280 28.280 29.430 -1.150 RESID 24 (E): H 9.760 9.760 8.195 1.565 RESID 25 (N): N 120.570 120.570 118.572 1.998 RESID 25 (N): HA 4.525 4.525 4.496 0.029 RESID 25 (N): C 178.380 178.380 177.833 0.547 RESID 25 (N): CA 56.060 56.060 55.917 0.143 RESID 25 (N): CB 38.450 38.450 38.476 -0.026 RESID 25 (N): H 7.920 7.920 7.545 0.375 RESID 26 (V): N 121.710 121.710 121.145 0.565 RESID 26 (V): HA 3.397 3.397 3.625 -0.228 RESID 26 (V): C 177.950 177.950 177.831 0.119 RESID 26 (V): CA 67.660 67.660 66.377 1.283 RESID 26 (V): CB 30.840 30.840 31.085 -0.246 RESID 26 (V): H 8.070 8.070 8.300 -0.230 RESID 27 (K): N 118.860 118.860 119.161 -0.301 RESID 27 (K): HA 4.580 4.580 4.069 0.511 RESID 27 (K): C 180.550 180.550 179.092 1.458 RESID 27 (K): CA 59.250 59.250 59.661 -0.411 RESID 27 (K): CB 33.730 33.730 32.209 1.521 RESID 27 (K): H 8.560 8.560 7.859 0.701 RESID 28 (A): N 123.440 123.440 121.894 1.546 RESID 28 (A): HA 4.160 4.160 4.092 0.068 RESID 28 (A): C 180.300 180.300 179.047 1.253 RESID 28 (A): CA 55.370 55.370 54.975 0.395 RESID 28 (A): CB 17.710 17.710 18.423 -0.713 RESID 28 (A): H 8.060 8.060 7.652 0.408 RESID 29 (K): N 119.940 119.940 119.747 0.193 RESID 29 (K): HA 4.207 4.207 3.982 0.225 RESID 29 (K): C 180.320 180.320 179.220 1.100 RESID 29 (K): CA 59.650 59.650 59.397 0.253 RESID 29 (K): CB 33.290 33.290 32.299 0.991 RESID 29 (K): H 7.850 7.850 7.386 0.464 RESID 30 (I): N 121.080 121.080 119.292 1.788 RESID 30 (I): HA 3.507 3.507 3.606 -0.099 RESID 30 (I): C 178.310 178.310 177.481 0.829 RESID 30 (I): CA 66.150 66.150 65.102 1.048 RESID 30 (I): CB 36.800 36.800 37.296 -0.496 RESID 30 (I): H 8.280 8.280 8.069 0.211 RESID 31 (Q): N 123.490 123.490 119.641 3.849 RESID 31 (Q): HA 3.829 3.829 3.995 -0.166 RESID 31 (Q): C 178.890 178.890 178.546 0.344 RESID 31 (Q): CA 60.000 60.000 58.683 1.317 RESID 31 (Q): CB 27.720 27.720 28.412 -0.692 RESID 31 (Q): H 8.580 8.580 7.995 0.585 RESID 32 (D): N 119.360 119.360 120.432 -1.072 RESID 32 (D): HA 4.354 4.354 4.359 -0.005 RESID 32 (D): C 177.250 177.250 177.615 -0.365 RESID 32 (D): CA 57.190 57.190 56.932 0.258 RESID 32 (D): CB 40.580 40.580 40.780 -0.200 RESID 32 (D): H 8.010 8.010 8.142 -0.132 RESID 33 (K): N 115.130 115.130 117.184 -2.054 RESID 33 (K): HA 4.337 4.337 4.376 -0.039 RESID 33 (K): C 177.870 177.870 178.305 -0.435 RESID 33 (K): CA 58.050 58.050 57.779 0.271 RESID 33 (K): CB 34.170 34.170 33.152 1.018 RESID 33 (K): H 7.430 7.430 7.721 -0.291 RESID 34 (E): N 113.870 113.870 115.857 -1.987 RESID 34 (E): HA 4.625 4.625 4.448 0.177 RESID 34 (E): C 177.840 177.840 177.527 0.313 RESID 34 (E): CA 55.170 55.170 56.418 -1.248 RESID 34 (E): CB 32.660 32.660 31.446 1.214 RESID 34 (E): H 8.740 8.740 8.000 0.740 RESID 35 (G): N 108.650 108.650 108.448 0.202 RESID 35 (G): C 173.960 173.960 174.381 -0.421 RESID 35 (G): CA 46.080 46.080 45.432 0.648 RESID 35 (G): H 8.530 8.530 7.860 0.670 RESID 36 (I): N 119.880 119.880 120.917 -1.037 RESID 36 (I): HA 4.445 4.445 4.178 0.267 RESID 36 (I): C 173.590 173.590 173.973 -0.383 RESID 36 (I): CA 57.750 57.750 58.369 -0.619 RESID 36 (I): CB 40.580 40.580 38.047 2.534 RESID 36 (I): H 6.150 6.150 7.706 -1.556 RESID 37 (P): HA 4.634 4.634 4.983 -0.349 RESID 37 (P): C 176.940 176.940 176.317 0.623 RESID 37 (P): CA 61.660 61.660 61.170 0.490 RESID 37 (P): CB 31.850 31.850 31.466 0.384 RESID 38 (P): HA 4.117 4.117 4.167 -0.050 RESID 38 (P): C 178.320 178.320 178.362 -0.042 RESID 38 (P): CA 66.260 66.260 65.652 0.608 RESID 38 (P): CB 32.890 32.890 31.886 1.004 RESID 39 (D): N 113.380 113.380 116.437 -3.057 RESID 39 (D): HA 4.430 4.430 4.273 0.157 RESID 39 (D): C 177.090 177.090 177.940 -0.850 RESID 39 (D): CA 55.640 55.640 57.174 -1.534 RESID 39 (D): CB 39.540 39.540 40.557 -1.017 RESID 39 (D): H 8.550 8.550 8.751 -0.201 RESID 40 (Q): N 116.780 116.780 117.303 -0.523 RESID 40 (Q): HA 4.464 4.464 4.228 0.236 RESID 40 (Q): C 175.380 175.380 177.147 -1.767 RESID 40 (Q): CA 55.640 55.640 57.175 -1.534 RESID 40 (Q): CB 30.140 30.140 29.925 0.215 RESID 40 (Q): H 7.820 7.820 7.878 -0.058 RESID 41 (Q): N 117.720 117.720 119.046 -1.326 RESID 41 (Q): HA 4.244 4.244 4.165 0.079 RESID 41 (Q): C 176.300 176.300 175.067 1.233 RESID 41 (Q): CA 56.470 56.470 56.629 -0.159 RESID 41 (Q): CB 31.650 31.650 29.252 2.398 RESID 41 (Q): H 7.480 7.480 7.408 0.072 RESID 42 (R): N 122.680 122.680 121.566 1.114 RESID 42 (R): HA 4.500 4.500 4.624 -0.124 RESID 42 (R): C 174.050 174.050 174.279 -0.229 RESID 42 (R): CA 55.050 55.050 54.404 0.646 RESID 42 (R): CB 31.750 31.750 31.860 -0.110 RESID 42 (R): H 8.530 8.530 8.378 0.152 RESID 43 (L): N 124.040 124.040 126.080 -2.040 RESID 43 (L): C 175.290 175.290 175.830 -0.540 RESID 43 (L): CA 52.980 52.980 54.354 -1.374 RESID 43 (L): CB 45.790 45.790 43.863 1.927 RESID 43 (L): H 8.820 8.820 8.729 0.091 RESID 44 (I): N 121.920 121.920 122.968 -1.048 RESID 44 (I): HA 4.992 4.992 5.163 -0.171 RESID 44 (I): C 176.060 176.060 174.756 1.304 RESID 44 (I): CA 58.980 58.980 59.428 -0.448 RESID 44 (I): CB 41.420 41.420 40.539 0.881 RESID 44 (I): H 9.030 9.030 8.992 0.038 RESID 45 (F): N 125.390 125.390 127.199 -1.809 RESID 45 (F): HA 5.045 5.045 4.888 0.157 RESID 45 (F): C 174.470 174.470 174.161 0.309 RESID 45 (F): CA 57.020 57.020 57.342 -0.322 RESID 45 (F): CB 43.760 43.760 42.656 1.104 RESID 45 (F): H 8.830 8.830 9.096 -0.266 RESID 46 (A): N 132.200 132.200 129.921 2.279 RESID 46 (A): HA 3.690 3.690 3.660 0.030 RESID 46 (A): C 177.290 177.290 177.778 -0.488 RESID 46 (A): CA 52.540 52.540 52.820 -0.280 RESID 46 (A): CB 16.570 16.570 16.377 0.193 RESID 46 (A): H 8.810 8.810 8.916 -0.106 RESID 47 (G): N 102.340 102.340 103.572 -1.232 RESID 47 (G): C 173.810 173.810 174.142 -0.332 RESID 47 (G): CA 45.350 45.350 44.742 0.608 RESID 47 (G): H 8.130 8.130 8.441 -0.311 RESID 48 (K): N 121.570 121.570 121.752 -0.182 RESID 48 (K): HA 4.622 4.622 4.587 0.035 RESID 48 (K): C 174.700 174.700 175.305 -0.605 RESID 48 (K): CA 54.550 54.550 54.909 -0.359 RESID 48 (K): CB 34.530 34.530 34.430 0.100 RESID 48 (K): H 7.980 7.980 7.604 0.376 RESID 49 (Q): N 122.410 122.410 126.029 -3.619 RESID 49 (Q): HA 4.560 4.560 4.699 -0.139 RESID 49 (Q): C 175.670 175.670 175.800 -0.130 RESID 49 (Q): CA 55.740 55.740 56.041 -0.301 RESID 49 (Q): CB 29.000 29.000 29.478 -0.478 RESID 49 (Q): H 8.600 8.600 8.692 -0.092 RESID 50 (L): N 125.520 125.520 128.283 -2.763 RESID 50 (L): HA 4.090 4.090 4.347 -0.257 RESID 50 (L): C 176.660 176.660 176.867 -0.207 RESID 50 (L): CA 54.240 54.240 54.994 -0.754 RESID 50 (L): CB 41.570 41.570 41.571 -0.001 RESID 50 (L): H 8.530 8.530 8.442 0.088 RESID 51 (E): N 122.940 122.940 124.687 -1.747 RESID 51 (E): HA 4.488 4.488 4.502 -0.014 RESID 51 (E): C 175.870 175.870 176.184 -0.314 RESID 51 (E): CA 55.960 55.960 55.430 0.530 RESID 51 (E): CB 31.570 31.570 31.446 0.124 RESID 51 (E): H 8.400 8.400 8.540 -0.140 RESID 52 (D): N 120.030 120.030 123.500 -3.470 RESID 52 (D): HA 4.359 4.359 4.496 -0.137 RESID 52 (D): C 177.330 177.330 176.889 0.441 RESID 52 (D): CA 56.960 56.960 57.281 -0.321 RESID 52 (D): CB 40.850 40.850 41.179 -0.329 RESID 52 (D): H 8.160 8.160 8.736 -0.576 RESID 53 (G): N 106.660 106.660 106.083 0.577 RESID 53 (G): C 174.870 174.870 173.934 0.936 RESID 53 (G): CA 45.170 45.170 44.570 0.600 RESID 53 (G): H 9.390 9.390 8.237 1.153 RESID 54 (R): N 119.050 119.050 120.474 -1.424 RESID 54 (R): HA 4.695 4.695 4.695 0.000 RESID 54 (R): C 175.350 175.350 175.066 0.284 RESID 54 (R): CA 54.390 54.390 52.970 1.420 RESID 54 (R): CB 32.650 32.650 32.620 0.031 RESID 54 (R): H 7.460 7.460 7.549 -0.089 RESID 55 (T): N 108.400 108.400 112.494 -4.094 RESID 55 (T): HA 5.240 5.240 4.968 0.272 RESID 55 (T): C 176.560 176.560 176.918 -0.358 RESID 55 (T): CA 59.690 59.690 60.340 -0.650 RESID 55 (T): CB 72.260 72.260 70.561 1.700 RESID 55 (T): H 8.730 8.730 8.550 0.180 RESID 56 (L): N 117.920 117.920 122.122 -4.202 RESID 56 (L): HA 4.060 4.060 4.150 -0.090 RESID 56 (L): C 180.810 180.810 178.739 2.071 RESID 56 (L): CA 58.710 58.710 57.854 0.856 RESID 56 (L): CB 40.370 40.370 40.089 0.281 RESID 56 (L): H 8.140 8.140 8.368 -0.228 RESID 57 (S): N 113.330 113.330 114.057 -0.727 RESID 57 (S): HA 4.370 4.370 4.174 0.196 RESID 57 (S): C 178.310 178.310 176.862 1.448 RESID 57 (S): CA 61.080 61.080 61.566 -0.486 RESID 57 (S): CB 62.530 62.530 62.627 -0.097 RESID 57 (S): H 8.470 8.470 7.824 0.646 RESID 58 (D): N 124.190 124.190 123.350 0.840 RESID 58 (D): HA 4.296 4.296 4.362 -0.066 RESID 58 (D): C 177.400 177.400 177.436 -0.036 RESID 58 (D): CA 57.180 57.180 56.901 0.279 RESID 58 (D): CB 40.100 40.100 40.375 -0.275 RESID 58 (D): H 7.930 7.930 7.830 0.100 RESID 59 (Y): N 115.510 115.510 115.292 0.218 RESID 59 (Y): HA 4.670 4.670 4.781 -0.111 RESID 59 (Y): C 174.700 174.700 175.880 -1.180 RESID 59 (Y): CA 58.250 58.250 57.285 0.965 RESID 59 (Y): CB 40.070 40.070 38.679 1.391 RESID 59 (Y): H 7.250 7.250 7.433 -0.183 RESID 60 (N): N 115.900 115.900 117.570 -1.670 RESID 60 (N): HA 4.355 4.355 4.405 -0.050 RESID 60 (N): C 174.340 174.340 174.358 -0.018 RESID 60 (N): CA 54.120 54.120 54.175 -0.055 RESID 60 (N): CB 37.410 37.410 37.891 -0.481 RESID 60 (N): H 8.150 8.150 7.857 0.293 RESID 61 (I): N 118.600 118.600 120.719 -2.119 RESID 61 (I): HA 3.393 3.393 3.661 -0.268 RESID 61 (I): C 174.610 174.610 175.195 -0.585 RESID 61 (I): CA 62.420 62.420 62.187 0.233 RESID 61 (I): CB 36.740 36.740 37.103 -0.363 RESID 61 (I): H 7.250 7.250 7.454 -0.204 RESID 62 (Q): N 124.740 124.740 126.383 -1.643 RESID 62 (Q): HA 4.506 4.506 4.691 -0.185 RESID 62 (Q): C 175.970 175.970 176.234 -0.264 RESID 62 (Q): CA 53.660 53.660 53.822 -0.162 RESID 62 (Q): CB 31.650 31.650 30.864 0.786 RESID 62 (Q): H 7.610 7.610 7.937 -0.327 RESID 63 (K): N 120.300 120.300 122.246 -1.946 RESID 63 (K): HA 4.001 4.001 3.792 0.209 RESID 63 (K): C 175.810 175.810 176.681 -0.871 RESID 63 (K): CA 57.790 57.790 57.632 0.158 RESID 63 (K): CB 32.650 32.650 31.660 0.990 RESID 63 (K): H 8.490 8.490 8.784 -0.294 RESID 64 (E): N 113.950 113.950 116.737 -2.787 RESID 64 (E): HA 3.465 3.465 3.627 -0.162 RESID 64 (E): C 175.250 175.250 175.690 -0.440 RESID 64 (E): CA 57.890 57.890 58.226 -0.336 RESID 64 (E): CB 25.900 25.900 28.728 -2.828 RESID 64 (E): H 9.280 9.280 8.842 0.438 RESID 65 (S): N 114.730 114.730 115.679 -0.949 RESID 65 (S): HA 4.640 4.640 4.552 0.088 RESID 65 (S): C 172.160 172.160 174.388 -2.228 RESID 65 (S): CA 60.890 60.890 59.931 0.959 RESID 65 (S): CB 64.910 64.910 63.779 1.131 RESID 65 (S): H 7.670 7.670 7.536 0.134 RESID 66 (T): N 117.110 117.110 122.920 -5.810 RESID 66 (T): HA 5.270 5.270 4.614 0.656 RESID 66 (T): C 173.950 173.950 174.056 -0.106 RESID 66 (T): CA 62.340 62.340 62.704 -0.364 RESID 66 (T): CB 70.080 70.080 69.706 0.375 RESID 66 (T): H 8.730 8.730 8.566 0.164 RESID 67 (L): N 127.110 127.110 127.881 -0.771 RESID 67 (L): HA 5.060 5.060 5.215 -0.155 RESID 67 (L): C 175.770 175.770 175.674 0.096 RESID 67 (L): CA 53.900 53.900 53.419 0.481 RESID 67 (L): CB 44.260 44.260 44.129 0.131 RESID 67 (L): H 9.410 9.410 8.260 1.150 RESID 68 (H): N 118.380 118.380 120.016 -1.636 RESID 68 (H): HA 5.240 5.240 5.829 -0.589 RESID 68 (H): C 173.150 173.150 173.783 -0.633 RESID 68 (H): CA 55.000 55.000 53.644 1.356 RESID 68 (H): CB 30.530 30.530 33.862 -3.332 RESID 68 (H): H 9.230 9.230 8.548 0.682 RESID 69 (L): N 124.460 124.460 123.311 1.149 RESID 69 (L): HA 5.190 5.190 4.901 0.289 RESID 69 (L): C 175.270 175.270 174.177 1.093 RESID 69 (L): CA 53.890 53.890 54.595 -0.705 RESID 69 (L): CB 44.380 44.380 44.575 -0.195 RESID 69 (L): H 8.340 8.340 7.206 1.134 RESID 70 (V): N 126.940 126.940 125.980 0.960 RESID 70 (V): HA 4.350 4.350 4.500 -0.150 RESID 70 (V): C 174.000 174.000 174.378 -0.378 RESID 70 (V): CA 60.800 60.800 60.048 0.752 RESID 70 (V): CB 34.910 34.910 35.198 -0.288 RESID 70 (V): H 9.200 9.200 9.071 0.129 RESID 71 (L): N 123.130 123.130 125.869 -2.739 RESID 71 (L): HA 5.060 5.060 4.680 0.380 RESID 71 (L): C 177.830 177.830 177.177 0.653 RESID 71 (L): CA 53.940 53.940 53.974 -0.034 RESID 71 (L): CB 42.850 42.850 43.504 -0.654 RESID 71 (L): H 8.120 8.120 8.721 -0.601 RESID 72 (R): N 123.490 123.490 127.816 -4.326 RESID 72 (R): HA 4.301 4.301 4.353 -0.052 RESID 72 (R): C 175.350 175.350 175.430 -0.080 RESID 72 (R): CA 55.610 55.610 55.404 0.206 RESID 72 (R): CB 31.350 31.350 29.195 2.155 RESID 72 (R): H 8.580 8.580 8.528 0.052 N HA C CA CB H RESID 3 (I): -2.195 0.013 -1.076 0.180 1.030 0.120 RESID 4 (F): -3.142 0.233 -0.761 -1.169 0.710 0.938 RESID 5 (V): -0.196 -0.017 -0.416 -0.860 0.437 0.543 RESID 6 (K): -0.691 0.490 0.292 0.430 1.805 -0.212 RESID 7 (T): -0.190 0.478 0.604 0.378 0.018 0.989 RESID 8 (L): 1.575 0.083 0.439 -0.063 0.039 0.408 RESID 9 (T): -1.397 0.155 -0.230 -1.006 0.479 -0.121 RESID 10 (G): -2.408 ----- 0.244 0.519 ----- 0.125 RESID 11 (K): 1.449 0.073 -0.096 -0.079 0.257 -0.292 RESID 12 (T): 3.289 -0.036 -0.105 0.218 -0.360 0.458 RESID 13 (I): 3.137 0.086 0.225 -0.171 -1.589 1.060 RESID 14 (T): -1.007 -0.103 0.217 0.087 0.117 0.348 RESID 15 (L): -2.956 0.042 0.200 -1.158 0.737 -0.267 RESID 16 (E): -3.176 0.448 0.823 -0.929 -0.921 -0.594 RESID 17 (V): -4.544 0.413 -0.654 -1.431 2.343 0.999 RESID 18 (E): -4.387 0.277 0.079 -0.215 0.166 0.665 RESID 19 (P): ----- -0.125 -1.771 -0.070 -0.131 ----- RESID 20 (S): -4.660 -0.060 0.776 0.567 0.665 -0.701 RESID 21 (D): -0.657 0.253 -0.244 -0.683 -1.006 0.268 RESID 22 (T): -4.442 -0.211 0.358 -0.764 0.394 -0.571 RESID 23 (I): -0.294 -0.176 1.242 0.331 -1.743 -0.472 RESID 24 (E): 0.402 -0.058 0.295 0.589 -1.150 1.565 RESID 25 (N): 1.998 0.029 0.547 0.143 -0.026 0.375 RESID 26 (V): 0.565 -0.228 0.119 1.283 -0.246 -0.230 RESID 27 (K): -0.301 0.511 1.458 -0.411 1.521 0.701 RESID 28 (A): 1.546 0.068 1.253 0.395 -0.713 0.408 RESID 29 (K): 0.193 0.225 1.100 0.253 0.991 0.464 RESID 30 (I): 1.788 -0.099 0.829 1.048 -0.496 0.211 RESID 31 (Q): 3.849 -0.166 0.344 1.317 -0.692 0.585 RESID 32 (D): -1.072 -0.005 -0.365 0.258 -0.200 -0.132 RESID 33 (K): -2.054 -0.039 -0.435 0.271 1.018 -0.291 RESID 34 (E): -1.987 0.177 0.313 -1.248 1.214 0.740 RESID 35 (G): 0.202 ----- -0.421 0.648 ----- 0.670 RESID 36 (I): -1.037 0.267 -0.383 -0.619 2.534 -1.556 RESID 37 (P): ----- -0.349 0.623 0.490 0.384 ----- RESID 38 (P): ----- -0.050 -0.042 0.608 1.004 ----- RESID 39 (D): -3.057 0.157 -0.850 -1.534 -1.017 -0.201 RESID 40 (Q): -0.523 0.236 -1.767 -1.534 0.215 -0.058 RESID 41 (Q): -1.326 0.079 1.233 -0.159 2.398 0.072 RESID 42 (R): 1.114 -0.124 -0.229 0.646 -0.110 0.152 RESID 43 (L): -2.040 ----- -0.540 -1.374 1.927 0.091 RESID 44 (I): -1.048 -0.171 1.304 -0.448 0.881 0.038 RESID 45 (F): -1.809 0.157 0.309 -0.322 1.104 -0.266 RESID 46 (A): 2.279 0.030 -0.488 -0.280 0.193 -0.106 RESID 47 (G): -1.232 ----- -0.332 0.608 ----- -0.311 RESID 48 (K): -0.182 0.035 -0.605 -0.359 0.100 0.376 RESID 49 (Q): -3.619 -0.139 -0.130 -0.301 -0.478 -0.092 RESID 50 (L): -2.763 -0.257 -0.207 -0.754 -0.001 0.088 RESID 51 (E): -1.747 -0.014 -0.314 0.530 0.124 -0.140 RESID 52 (D): -3.470 -0.137 0.441 -0.321 -0.329 -0.576 RESID 53 (G): 0.577 ----- 0.936 0.600 ----- 1.153 RESID 54 (R): -1.424 0.000 0.284 1.420 0.031 -0.089 RESID 55 (T): -4.094 0.272 -0.358 -0.650 1.700 0.180 RESID 56 (L): -4.202 -0.090 2.071 0.856 0.281 -0.228 RESID 57 (S): -0.727 0.196 1.448 -0.486 -0.097 0.646 RESID 58 (D): 0.840 -0.066 -0.036 0.279 -0.275 0.100 RESID 59 (Y): 0.218 -0.111 -1.180 0.965 1.391 -0.183 RESID 60 (N): -1.670 -0.050 -0.018 -0.055 -0.481 0.293 RESID 61 (I): -2.119 -0.268 -0.585 0.233 -0.363 -0.204 RESID 62 (Q): -1.643 -0.185 -0.264 -0.162 0.786 -0.327 RESID 63 (K): -1.946 0.209 -0.871 0.158 0.990 -0.294 RESID 64 (E): -2.787 -0.162 -0.440 -0.336 -2.828 0.438 RESID 65 (S): -0.949 0.088 -2.228 0.959 1.131 0.134 RESID 66 (T): -5.810 0.656 -0.106 -0.364 0.375 0.164 RESID 67 (L): -0.771 -0.155 0.096 0.481 0.131 1.150 RESID 68 (H): -1.636 -0.589 -0.633 1.356 -3.332 0.682 RESID 69 (L): 1.149 0.289 1.093 -0.705 -0.195 1.134 RESID 70 (V): 0.960 -0.150 -0.378 0.752 -0.288 0.129 RESID 71 (L): -2.739 0.380 0.653 -0.034 -0.654 -0.601 RESID 72 (R): -4.326 -0.052 -0.080 0.206 2.155 0.052 DATA CS_STAT_INFO N RMS: 2.349 ppm Count: 68 Average Difference: 1.102 +/- 2.090 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 74 Average Difference: -0.066 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.776 ppm Count: 71 Average Difference: -0.041 +/- 0.780 ppm DATA CS_STAT_INFO CA RMS: 0.714 ppm Count: 71 Average Difference: 0.014 +/- 0.719 ppm DATA CS_STAT_INFO CB RMS: 1.107 ppm Count: 67 Average Difference: -0.224 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 68 Average Difference: -0.162 +/- 0.538 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 125.751 -2.531 RESID 2 (Q): HA 5.249 5.249 5.109 0.140 RESID 2 (Q): C 175.920 175.920 175.481 0.439 RESID 2 (Q): CA 55.080 55.080 55.216 -0.136 RESID 2 (Q): CB 30.760 30.760 30.052 0.708 RESID 2 (Q): H 8.900 8.900 8.493 0.407 RESID 3 (I): N 115.340 115.340 116.820 -1.480 RESID 3 (I): HA 4.213 4.213 4.412 -0.199 RESID 3 (I): C 172.450 172.450 174.155 -1.705 RESID 3 (I): CA 59.570 59.570 59.017 0.553 RESID 3 (I): CB 42.210 42.210 40.832 1.378 RESID 3 (I): H 8.320 8.320 8.568 -0.248 RESID 4 (F): N 118.110 118.110 121.137 -3.027 RESID 4 (F): HA 5.630 5.630 5.215 0.415 RESID 4 (F): C 175.320 175.320 175.838 -0.518 RESID 4 (F): CA 55.210 55.210 54.922 0.288 RESID 4 (F): CB 41.480 41.480 39.593 1.887 RESID 4 (F): H 8.610 8.610 7.860 0.750 RESID 5 (V): N 121.000 121.000 125.396 -4.396 RESID 5 (V): HA 4.725 4.725 4.755 -0.030 RESID 5 (V): C 174.870 174.870 175.653 -0.783 RESID 5 (V): CA 60.620 60.620 61.979 -1.359 RESID 5 (V): CB 34.230 34.230 32.179 2.051 RESID 5 (V): H 9.300 9.300 8.859 0.441 RESID 6 (K): N 127.520 127.520 128.377 -0.857 RESID 6 (K): HA 5.367 5.367 4.908 0.459 RESID 6 (K): C 177.140 177.140 176.159 0.981 RESID 6 (K): CA 54.520 54.520 54.906 -0.386 RESID 6 (K): CB 35.050 35.050 35.055 -0.005 RESID 6 (K): H 8.820 8.820 8.883 -0.063 RESID 7 (T): N 115.400 115.400 113.000 2.400 RESID 7 (T): HA 4.970 4.970 4.649 0.321 RESID 7 (T): C 176.910 176.910 176.867 0.043 RESID 7 (T): CA 60.470 60.470 59.664 0.806 RESID 7 (T): CB 70.630 70.630 71.056 -0.426 RESID 7 (T): H 8.730 8.730 8.221 0.509 RESID 8 (L): N 121.330 121.330 116.388 4.942 RESID 8 (L): HA 4.310 4.310 4.376 -0.066 RESID 8 (L): C 178.800 178.800 176.925 1.875 RESID 8 (L): CA 57.580 57.580 57.361 0.219 RESID 8 (L): CB 41.970 41.970 41.391 0.579 RESID 8 (L): H 9.100 9.100 8.372 0.728 RESID 9 (T): N 105.590 105.590 109.003 -3.413 RESID 9 (T): HA 4.428 4.428 4.446 -0.018 RESID 9 (T): C 175.520 175.520 175.446 0.074 RESID 9 (T): CA 61.400 61.400 61.470 -0.070 RESID 9 (T): CB 69.140 69.140 69.976 -0.836 RESID 9 (T): H 7.630 7.630 7.584 0.046 RESID 10 (G): N 108.890 108.890 112.249 -3.359 RESID 10 (G): C 174.070 174.070 174.313 -0.243 RESID 10 (G): CA 45.460 45.460 45.099 0.361 RESID 10 (G): H 7.810 7.810 8.083 -0.273 RESID 11 (K): N 121.600 121.600 121.863 -0.263 RESID 11 (K): HA 4.361 4.361 4.445 -0.084 RESID 11 (K): C 175.940 175.940 175.661 0.279 RESID 11 (K): CA 56.280 56.280 55.845 0.435 RESID 11 (K): CB 33.200 33.200 33.081 0.119 RESID 11 (K): H 7.280 7.280 7.755 -0.475 RESID 12 (T): N 120.440 120.440 115.387 5.053 RESID 12 (T): HA 5.046 5.046 4.639 0.407 RESID 12 (T): C 174.320 174.320 173.834 0.486 RESID 12 (T): CA 62.390 62.390 61.468 0.922 RESID 12 (T): CB 69.910 69.910 70.654 -0.744 RESID 12 (T): H 8.650 8.650 8.181 0.469 RESID 13 (I): N 127.110 127.110 124.121 2.989 RESID 13 (I): HA 4.544 4.544 4.583 -0.039 RESID 13 (I): C 175.220 175.220 174.427 0.793 RESID 13 (I): CA 59.980 59.980 60.727 -0.747 RESID 13 (I): CB 40.950 40.950 41.675 -0.725 RESID 13 (I): H 9.450 9.450 8.746 0.704 RESID 14 (T): N 121.520 121.520 123.297 -1.777 RESID 14 (T): HA 4.964 4.964 5.179 -0.215 RESID 14 (T): C 173.790 173.790 173.719 0.071 RESID 14 (T): CA 61.940 61.940 61.870 0.070 RESID 14 (T): CB 69.650 69.650 69.814 -0.163 RESID 14 (T): H 8.710 8.710 8.332 0.378 RESID 15 (L): N 124.800 124.800 128.825 -4.025 RESID 15 (L): HA 4.780 4.780 4.718 0.062 RESID 15 (L): C 174.670 174.670 174.300 0.370 RESID 15 (L): CA 52.830 52.830 54.390 -1.560 RESID 15 (L): CB 47.070 47.070 46.399 0.671 RESID 15 (L): H 8.710 8.710 8.656 0.054 RESID 16 (E): N 122.160 122.160 125.832 -3.672 RESID 16 (E): HA 4.917 4.917 4.475 0.442 RESID 16 (E): C 175.860 175.860 175.867 -0.007 RESID 16 (E): CA 54.820 54.820 55.334 -0.514 RESID 16 (E): CB 29.450 29.450 30.480 -1.030 RESID 16 (E): H 8.140 8.140 8.632 -0.492 RESID 17 (V): N 117.210 117.210 122.992 -5.782 RESID 17 (V): HA 4.714 4.714 4.569 0.145 RESID 17 (V): C 174.160 174.160 174.408 -0.248 RESID 17 (V): CA 58.430 58.430 59.782 -1.352 RESID 17 (V): CB 36.400 36.400 35.270 1.130 RESID 17 (V): H 8.900 8.900 8.174 0.726 RESID 18 (E): N 118.990 118.990 118.908 0.082 RESID 18 (E): HA 5.079 5.079 4.781 0.298 RESID 18 (E): C 176.160 176.160 175.282 0.878 RESID 18 (E): CA 52.720 52.720 53.246 -0.526 RESID 18 (E): CB 30.310 30.310 31.273 -0.963 RESID 18 (E): H 8.640 8.640 8.778 -0.138 RESID 19 (P): HA 4.141 4.141 4.301 -0.160 RESID 19 (P): C 175.310 175.310 178.417 -3.107 RESID 19 (P): CA 65.470 65.470 65.296 0.174 RESID 19 (P): CB 31.950 31.950 31.912 0.038 RESID 20 (S): N 103.400 103.400 113.435 -10.035 RESID 20 (S): HA 4.370 4.370 4.184 0.186 RESID 20 (S): C 174.660 174.660 174.743 -0.083 RESID 20 (S): CA 57.400 57.400 60.592 -3.192 RESID 20 (S): CB 63.370 63.370 63.014 0.356 RESID 20 (S): H 7.040 7.040 8.423 -1.383 RESID 21 (D): N 123.480 123.480 121.408 2.072 RESID 21 (D): HA 4.695 4.695 4.754 -0.059 RESID 21 (D): C 176.360 176.360 175.572 0.788 RESID 21 (D): CA 55.700 55.700 54.997 0.703 RESID 21 (D): CB 40.800 40.800 41.432 -0.632 RESID 21 (D): H 8.030 8.030 7.854 0.176 RESID 22 (T): N 108.800 108.800 112.334 -3.534 RESID 22 (T): HA 4.920 4.920 4.705 0.215 RESID 22 (T): C 176.750 176.750 176.307 0.443 RESID 22 (T): CA 59.690 59.690 61.392 -1.702 RESID 22 (T): CB 71.200 71.200 70.012 1.188 RESID 22 (T): H 7.900 7.900 8.206 -0.306 RESID 23 (I): N 121.190 121.190 123.511 -2.321 RESID 23 (I): HA 3.657 3.657 3.659 -0.002 RESID 23 (I): C 179.040 179.040 177.618 1.422 RESID 23 (I): CA 62.260 62.260 63.136 -0.876 RESID 23 (I): CB 34.350 34.350 36.263 -1.913 RESID 23 (I): H 8.560 8.560 8.719 -0.159 RESID 24 (E): N 120.830 120.830 118.983 1.847 RESID 24 (E): HA 3.917 3.917 3.935 -0.018 RESID 24 (E): C 178.640 178.640 178.595 0.045 RESID 24 (E): CA 60.220 60.220 59.420 0.800 RESID 24 (E): CB 28.280 28.280 29.417 -1.137 RESID 24 (E): H 9.760 9.760 8.196 1.564 RESID 25 (N): N 120.570 120.570 117.994 2.576 RESID 25 (N): HA 4.525 4.525 4.549 -0.024 RESID 25 (N): C 178.380 178.380 178.244 0.136 RESID 25 (N): CA 56.060 56.060 55.889 0.172 RESID 25 (N): CB 38.450 38.450 38.597 -0.147 RESID 25 (N): H 7.920 7.920 7.700 0.220 RESID 26 (V): N 121.710 121.710 120.323 1.387 RESID 26 (V): HA 3.397 3.397 3.536 -0.139 RESID 26 (V): C 177.950 177.950 177.844 0.106 RESID 26 (V): CA 67.660 67.660 66.634 1.026 RESID 26 (V): CB 30.840 30.840 30.982 -0.142 RESID 26 (V): H 8.070 8.070 8.105 -0.035 RESID 27 (K): N 118.860 118.860 118.943 -0.083 RESID 27 (K): HA 4.580 4.580 4.212 0.368 RESID 27 (K): C 180.550 180.550 179.275 1.275 RESID 27 (K): CA 59.250 59.250 59.316 -0.066 RESID 27 (K): CB 33.730 33.730 32.185 1.545 RESID 27 (K): H 8.560 8.560 7.705 0.855 RESID 28 (A): N 123.440 123.440 121.519 1.921 RESID 28 (A): HA 4.160 4.160 4.024 0.136 RESID 28 (A): C 180.300 180.300 179.344 0.956 RESID 28 (A): CA 55.370 55.370 55.339 0.031 RESID 28 (A): CB 17.710 17.710 18.087 -0.378 RESID 28 (A): H 8.060 8.060 8.183 -0.123 RESID 29 (K): N 119.940 119.940 118.877 1.063 RESID 29 (K): HA 4.207 4.207 4.016 0.191 RESID 29 (K): C 180.320 180.320 179.239 1.081 RESID 29 (K): CA 59.650 59.650 59.333 0.317 RESID 29 (K): CB 33.290 33.290 32.340 0.950 RESID 29 (K): H 7.850 7.850 7.492 0.358 RESID 30 (I): N 121.080 121.080 119.636 1.444 RESID 30 (I): HA 3.507 3.507 3.605 -0.098 RESID 30 (I): C 178.310 178.310 177.550 0.760 RESID 30 (I): CA 66.150 66.150 64.949 1.201 RESID 30 (I): CB 36.800 36.800 37.355 -0.555 RESID 30 (I): H 8.280 8.280 7.516 0.764 RESID 31 (Q): N 123.490 123.490 119.916 3.574 RESID 31 (Q): HA 3.829 3.829 3.975 -0.146 RESID 31 (Q): C 178.890 178.890 177.941 0.949 RESID 31 (Q): CA 60.000 60.000 59.351 0.649 RESID 31 (Q): CB 27.720 27.720 28.501 -0.781 RESID 31 (Q): H 8.580 8.580 8.246 0.334 RESID 32 (D): N 119.360 119.360 119.289 0.071 RESID 32 (D): HA 4.354 4.354 4.364 -0.010 RESID 32 (D): C 177.250 177.250 178.102 -0.852 RESID 32 (D): CA 57.190 57.190 57.016 0.174 RESID 32 (D): CB 40.580 40.580 40.850 -0.270 RESID 32 (D): H 8.010 8.010 8.108 -0.098 RESID 33 (K): N 115.130 115.130 118.529 -3.399 RESID 33 (K): HA 4.337 4.337 4.210 0.127 RESID 33 (K): C 177.870 177.870 178.031 -0.161 RESID 33 (K): CA 58.050 58.050 58.118 -0.069 RESID 33 (K): CB 34.170 34.170 33.535 0.635 RESID 33 (K): H 7.430 7.430 7.512 -0.082 RESID 34 (E): N 113.870 113.870 114.566 -0.696 RESID 34 (E): HA 4.625 4.625 4.496 0.129 RESID 34 (E): C 177.840 177.840 176.812 1.028 RESID 34 (E): CA 55.170 55.170 55.894 -0.724 RESID 34 (E): CB 32.660 32.660 31.006 1.654 RESID 34 (E): H 8.740 8.740 7.835 0.905 RESID 35 (G): N 108.650 108.650 108.959 -0.309 RESID 35 (G): C 173.960 173.960 174.100 -0.140 RESID 35 (G): CA 46.080 46.080 45.894 0.186 RESID 35 (G): H 8.530 8.530 8.552 -0.022 RESID 36 (I): N 119.880 119.880 121.255 -1.375 RESID 36 (I): HA 4.445 4.445 4.357 0.088 RESID 36 (I): C 173.590 173.590 173.661 -0.071 RESID 36 (I): CA 57.750 57.750 57.791 -0.041 RESID 36 (I): CB 40.580 40.580 39.134 1.446 RESID 36 (I): H 6.150 6.150 7.436 -1.286 RESID 37 (P): HA 4.634 4.634 4.726 -0.092 RESID 37 (P): C 176.940 176.940 176.449 0.491 RESID 37 (P): CA 61.660 61.660 61.267 0.393 RESID 37 (P): CB 31.850 31.850 31.433 0.417 RESID 38 (P): HA 4.117 4.117 4.199 -0.082 RESID 38 (P): C 178.320 178.320 178.026 0.294 RESID 38 (P): CA 66.260 66.260 65.302 0.958 RESID 38 (P): CB 32.890 32.890 31.674 1.216 RESID 39 (D): N 113.380 113.380 116.304 -2.924 RESID 39 (D): HA 4.430 4.430 4.314 0.116 RESID 39 (D): C 177.090 177.090 177.540 -0.450 RESID 39 (D): CA 55.640 55.640 56.846 -1.206 RESID 39 (D): CB 39.540 39.540 39.511 0.029 RESID 39 (D): H 8.550 8.550 8.863 -0.313 RESID 40 (Q): N 116.780 116.780 116.654 0.126 RESID 40 (Q): HA 4.464 4.464 4.811 -0.347 RESID 40 (Q): C 175.380 175.380 176.089 -0.709 RESID 40 (Q): CA 55.640 55.640 56.019 -0.379 RESID 40 (Q): CB 30.140 30.140 31.228 -1.088 RESID 40 (Q): H 7.820 7.820 7.678 0.142 RESID 41 (Q): N 117.720 117.720 119.632 -1.912 RESID 41 (Q): HA 4.244 4.244 4.220 0.024 RESID 41 (Q): C 176.300 176.300 175.173 1.127 RESID 41 (Q): CA 56.470 56.470 56.568 -0.098 RESID 41 (Q): CB 31.650 31.650 29.392 2.257 RESID 41 (Q): H 7.480 7.480 7.317 0.163 RESID 42 (R): N 122.680 122.680 122.449 0.231 RESID 42 (R): HA 4.500 4.500 4.573 -0.073 RESID 42 (R): C 174.050 174.050 174.352 -0.302 RESID 42 (R): CA 55.050 55.050 55.025 0.025 RESID 42 (R): CB 31.750 31.750 33.086 -1.335 RESID 42 (R): H 8.530 8.530 7.944 0.586 RESID 43 (L): N 124.040 124.040 126.526 -2.486 RESID 43 (L): C 175.290 175.290 175.520 -0.230 RESID 43 (L): CA 52.980 52.980 53.873 -0.893 RESID 43 (L): CB 45.790 45.790 43.800 1.990 RESID 43 (L): H 8.820 8.820 8.822 -0.002 RESID 44 (I): N 121.920 121.920 124.029 -2.109 RESID 44 (I): HA 4.992 4.992 4.620 0.372 RESID 44 (I): C 176.060 176.060 174.904 1.156 RESID 44 (I): CA 58.980 58.980 60.883 -1.903 RESID 44 (I): CB 41.420 41.420 40.139 1.280 RESID 44 (I): H 9.030 9.030 8.987 0.043 RESID 45 (F): N 125.390 125.390 129.623 -4.233 RESID 45 (F): HA 5.045 5.045 4.826 0.219 RESID 45 (F): C 174.470 174.470 174.781 -0.311 RESID 45 (F): CA 57.020 57.020 57.798 -0.778 RESID 45 (F): CB 43.760 43.760 41.601 2.159 RESID 45 (F): H 8.830 8.830 8.533 0.297 RESID 46 (A): N 132.200 132.200 120.623 11.577 RESID 46 (A): HA 3.690 3.690 4.579 -0.889 RESID 46 (A): C 177.290 177.290 178.433 -1.143 RESID 46 (A): CA 52.540 52.540 51.610 0.930 RESID 46 (A): CB 16.570 16.570 19.230 -2.659 RESID 46 (A): H 8.810 8.810 7.280 1.530 RESID 47 (G): N 102.340 102.340 106.471 -4.131 RESID 47 (G): C 173.810 173.810 174.289 -0.479 RESID 47 (G): CA 45.350 45.350 45.371 -0.021 RESID 47 (G): H 8.130 8.130 8.159 -0.029 RESID 48 (K): N 121.570 121.570 120.645 0.925 RESID 48 (K): HA 4.622 4.622 4.534 0.088 RESID 48 (K): C 174.700 174.700 174.681 0.019 RESID 48 (K): CA 54.550 54.550 55.138 -0.588 RESID 48 (K): CB 34.530 34.530 34.257 0.273 RESID 48 (K): H 7.980 7.980 7.441 0.539 RESID 49 (Q): N 122.410 122.410 125.362 -2.952 RESID 49 (Q): HA 4.560 4.560 4.668 -0.108 RESID 49 (Q): C 175.670 175.670 175.261 0.409 RESID 49 (Q): CA 55.740 55.740 55.148 0.592 RESID 49 (Q): CB 29.000 29.000 29.113 -0.113 RESID 49 (Q): H 8.600 8.600 8.600 -0.000 RESID 50 (L): N 125.520 125.520 128.896 -3.376 RESID 50 (L): HA 4.090 4.090 4.007 0.083 RESID 50 (L): C 176.660 176.660 175.773 0.887 RESID 50 (L): CA 54.240 54.240 54.342 -0.102 RESID 50 (L): CB 41.570 41.570 39.846 1.724 RESID 50 (L): H 8.530 8.530 9.015 -0.485 RESID 51 (E): N 122.940 122.940 124.348 -1.408 RESID 51 (E): HA 4.488 4.488 4.666 -0.178 RESID 51 (E): C 175.870 175.870 177.360 -1.490 RESID 51 (E): CA 55.960 55.960 54.822 1.139 RESID 51 (E): CB 31.570 31.570 31.439 0.131 RESID 51 (E): H 8.400 8.400 8.596 -0.196 RESID 52 (D): N 120.030 120.030 119.406 0.624 RESID 52 (D): HA 4.359 4.359 4.630 -0.271 RESID 52 (D): C 177.330 177.330 177.938 -0.608 RESID 52 (D): CA 56.960 56.960 56.459 0.501 RESID 52 (D): CB 40.850 40.850 40.862 -0.012 RESID 52 (D): H 8.160 8.160 8.819 -0.659 RESID 53 (G): N 106.660 106.660 108.328 -1.668 RESID 53 (G): C 174.870 174.870 173.897 0.973 RESID 53 (G): CA 45.170 45.170 44.950 0.220 RESID 53 (G): H 9.390 9.390 8.372 1.018 RESID 54 (R): N 119.050 119.050 118.822 0.228 RESID 54 (R): HA 4.695 4.695 4.570 0.125 RESID 54 (R): C 175.350 175.350 174.597 0.753 RESID 54 (R): CA 54.390 54.390 54.883 -0.493 RESID 54 (R): CB 32.650 32.650 34.145 -1.495 RESID 54 (R): H 7.460 7.460 7.629 -0.169 RESID 55 (T): N 108.400 108.400 112.948 -4.548 RESID 55 (T): HA 5.240 5.240 5.039 0.201 RESID 55 (T): C 176.560 176.560 175.965 0.595 RESID 55 (T): CA 59.690 59.690 60.409 -0.719 RESID 55 (T): CB 72.260 72.260 70.479 1.781 RESID 55 (T): H 8.730 8.730 8.556 0.174 RESID 56 (L): N 117.920 117.920 121.612 -3.692 RESID 56 (L): HA 4.060 4.060 4.132 -0.072 RESID 56 (L): C 180.810 180.810 178.993 1.817 RESID 56 (L): CA 58.710 58.710 58.008 0.702 RESID 56 (L): CB 40.370 40.370 40.904 -0.534 RESID 56 (L): H 8.140 8.140 8.470 -0.330 RESID 57 (S): N 113.330 113.330 116.162 -2.832 RESID 57 (S): HA 4.370 4.370 4.102 0.268 RESID 57 (S): C 178.310 178.310 177.139 1.171 RESID 57 (S): CA 61.080 61.080 62.160 -1.080 RESID 57 (S): CB 62.530 62.530 62.818 -0.288 RESID 57 (S): H 8.470 8.470 7.930 0.540 RESID 58 (D): N 124.190 124.190 121.773 2.417 RESID 58 (D): HA 4.296 4.296 4.454 -0.158 RESID 58 (D): C 177.400 177.400 177.995 -0.595 RESID 58 (D): CA 57.180 57.180 57.459 -0.279 RESID 58 (D): CB 40.100 40.100 40.833 -0.733 RESID 58 (D): H 7.930 7.930 8.064 -0.134 RESID 59 (Y): N 115.510 115.510 116.113 -0.603 RESID 59 (Y): HA 4.670 4.670 4.637 0.033 RESID 59 (Y): C 174.700 174.700 174.699 0.001 RESID 59 (Y): CA 58.250 58.250 57.514 0.736 RESID 59 (Y): CB 40.070 40.070 37.980 2.090 RESID 59 (Y): H 7.250 7.250 7.232 0.018 RESID 60 (N): N 115.900 115.900 115.468 0.432 RESID 60 (N): HA 4.355 4.355 4.372 -0.017 RESID 60 (N): C 174.340 174.340 174.642 -0.302 RESID 60 (N): CA 54.120 54.120 54.244 -0.124 RESID 60 (N): CB 37.410 37.410 37.145 0.265 RESID 60 (N): H 8.150 8.150 7.741 0.409 RESID 61 (I): N 118.600 118.600 120.500 -1.900 RESID 61 (I): HA 3.393 3.393 3.914 -0.521 RESID 61 (I): C 174.610 174.610 175.173 -0.563 RESID 61 (I): CA 62.420 62.420 62.162 0.258 RESID 61 (I): CB 36.740 36.740 37.204 -0.464 RESID 61 (I): H 7.250 7.250 8.150 -0.900 RESID 62 (Q): N 124.740 124.740 125.631 -0.891 RESID 62 (Q): HA 4.506 4.506 4.789 -0.283 RESID 62 (Q): C 175.970 175.970 175.592 0.378 RESID 62 (Q): CA 53.660 53.660 53.008 0.652 RESID 62 (Q): CB 31.650 31.650 31.793 -0.143 RESID 62 (Q): H 7.610 7.610 7.980 -0.370 RESID 63 (K): N 120.300 120.300 123.773 -3.473 RESID 63 (K): HA 4.001 4.001 3.794 0.207 RESID 63 (K): C 175.810 175.810 176.539 -0.729 RESID 63 (K): CA 57.790 57.790 58.140 -0.350 RESID 63 (K): CB 32.650 32.650 31.947 0.703 RESID 63 (K): H 8.490 8.490 8.745 -0.256 RESID 64 (E): N 113.950 113.950 119.773 -5.823 RESID 64 (E): HA 3.465 3.465 3.556 -0.091 RESID 64 (E): C 175.250 175.250 175.250 0.000 RESID 64 (E): CA 57.890 57.890 57.432 0.458 RESID 64 (E): CB 25.900 25.900 27.834 -1.934 RESID 64 (E): H 9.280 9.280 8.592 0.688 RESID 65 (S): N 114.730 114.730 114.723 0.007 RESID 65 (S): HA 4.640 4.640 4.642 -0.002 RESID 65 (S): C 172.160 172.160 173.673 -1.513 RESID 65 (S): CA 60.890 60.890 59.801 1.089 RESID 65 (S): CB 64.910 64.910 64.200 0.710 RESID 65 (S): H 7.670 7.670 7.685 -0.015 RESID 66 (T): N 117.110 117.110 116.159 0.951 RESID 66 (T): HA 5.270 5.270 4.876 0.394 RESID 66 (T): C 173.950 173.950 173.412 0.538 RESID 66 (T): CA 62.340 62.340 62.225 0.115 RESID 66 (T): CB 70.080 70.080 71.421 -1.341 RESID 66 (T): H 8.730 8.730 8.540 0.190 RESID 67 (L): N 127.110 127.110 125.793 1.317 RESID 67 (L): HA 5.060 5.060 5.009 0.051 RESID 67 (L): C 175.770 175.770 175.378 0.392 RESID 67 (L): CA 53.900 53.900 53.429 0.471 RESID 67 (L): CB 44.260 44.260 44.764 -0.504 RESID 67 (L): H 9.410 9.410 8.856 0.554 RESID 68 (H): N 118.380 118.380 120.934 -2.554 RESID 68 (H): HA 5.240 5.240 5.379 -0.139 RESID 68 (H): C 173.150 173.150 173.903 -0.753 RESID 68 (H): CA 55.000 55.000 55.086 -0.086 RESID 68 (H): CB 30.530 30.530 32.894 -2.364 RESID 68 (H): H 9.230 9.230 9.018 0.212 RESID 69 (L): N 124.460 124.460 126.945 -2.485 RESID 69 (L): HA 5.190 5.190 5.195 -0.005 RESID 69 (L): C 175.270 175.270 174.346 0.924 RESID 69 (L): CA 53.890 53.890 53.371 0.519 RESID 69 (L): CB 44.380 44.380 45.157 -0.777 RESID 69 (L): H 8.340 8.340 7.858 0.482 RESID 70 (V): N 126.940 126.940 121.093 5.847 RESID 70 (V): HA 4.350 4.350 4.576 -0.226 RESID 70 (V): C 174.000 174.000 174.181 -0.181 RESID 70 (V): CA 60.800 60.800 59.406 1.394 RESID 70 (V): CB 34.910 34.910 34.975 -0.065 RESID 70 (V): H 9.200 9.200 8.411 0.789 RESID 71 (L): N 123.130 123.130 121.688 1.442 RESID 71 (L): HA 5.060 5.060 4.620 0.440 RESID 71 (L): C 177.830 177.830 176.298 1.532 RESID 71 (L): CA 53.940 53.940 54.067 -0.127 RESID 71 (L): CB 42.850 42.850 42.865 -0.015 RESID 71 (L): H 8.120 8.120 8.186 -0.066 RESID 72 (R): N 123.490 123.490 126.383 -2.893 RESID 72 (R): HA 4.301 4.301 4.681 -0.380 RESID 72 (R): C 175.350 175.350 173.987 1.363 RESID 72 (R): CA 55.610 55.610 54.999 0.611 RESID 72 (R): CB 31.350 31.350 31.870 -0.520 RESID 72 (R): H 8.580 8.580 8.495 0.085 N HA C CA CB H RESID 3 (I): -1.480 -0.199 -1.705 0.553 1.378 -0.248 RESID 4 (F): -3.027 0.415 -0.518 0.288 1.887 0.750 RESID 5 (V): -4.396 -0.030 -0.783 -1.359 2.051 0.441 RESID 6 (K): -0.857 0.459 0.981 -0.386 -0.005 -0.063 RESID 7 (T): 2.400 0.321 0.043 0.806 -0.426 0.509 RESID 8 (L): 4.942 -0.066 1.875 0.219 0.579 0.728 RESID 9 (T): -3.413 -0.018 0.074 -0.070 -0.836 0.046 RESID 10 (G): -3.359 ----- -0.243 0.361 ----- -0.273 RESID 11 (K): -0.263 -0.084 0.279 0.435 0.119 -0.475 RESID 12 (T): 5.053 0.407 0.486 0.922 -0.744 0.469 RESID 13 (I): 2.989 -0.039 0.793 -0.747 -0.725 0.704 RESID 14 (T): -1.777 -0.215 0.071 0.070 -0.163 0.378 RESID 15 (L): -4.025 0.062 0.370 -1.560 0.671 0.054 RESID 16 (E): -3.672 0.442 -0.007 -0.514 -1.030 -0.492 RESID 17 (V): -5.782 0.145 -0.248 -1.352 1.130 0.726 RESID 18 (E): 0.082 0.298 0.878 -0.526 -0.963 -0.138 RESID 19 (P): ----- -0.160 -3.107 0.174 0.038 ----- RESID 20 (S): -10.035 0.186 -0.083 -3.192 0.356 -1.383 RESID 21 (D): 2.072 -0.059 0.788 0.703 -0.632 0.176 RESID 22 (T): -3.534 0.215 0.443 -1.702 1.188 -0.306 RESID 23 (I): -2.321 -0.002 1.422 -0.876 -1.913 -0.159 RESID 24 (E): 1.847 -0.018 0.045 0.800 -1.137 1.564 RESID 25 (N): 2.576 -0.024 0.136 0.172 -0.147 0.220 RESID 26 (V): 1.387 -0.139 0.106 1.026 -0.142 -0.035 RESID 27 (K): -0.083 0.368 1.275 -0.066 1.545 0.855 RESID 28 (A): 1.921 0.136 0.956 0.031 -0.378 -0.123 RESID 29 (K): 1.063 0.191 1.081 0.317 0.950 0.358 RESID 30 (I): 1.444 -0.098 0.760 1.201 -0.555 0.764 RESID 31 (Q): 3.574 -0.146 0.949 0.649 -0.781 0.334 RESID 32 (D): 0.071 -0.010 -0.852 0.174 -0.270 -0.098 RESID 33 (K): -3.399 0.127 -0.161 -0.069 0.635 -0.082 RESID 34 (E): -0.696 0.129 1.028 -0.724 1.654 0.905 RESID 35 (G): -0.309 ----- -0.140 0.186 ----- -0.022 RESID 36 (I): -1.375 0.088 -0.071 -0.041 1.446 -1.286 RESID 37 (P): ----- -0.092 0.491 0.393 0.417 ----- RESID 38 (P): ----- -0.082 0.294 0.958 1.216 ----- RESID 39 (D): -2.924 0.116 -0.450 -1.206 0.029 -0.313 RESID 40 (Q): 0.126 -0.347 -0.709 -0.379 -1.088 0.142 RESID 41 (Q): -1.912 0.024 1.127 -0.098 2.257 0.163 RESID 42 (R): 0.231 -0.073 -0.302 0.025 -1.335 0.586 RESID 43 (L): -2.486 ----- -0.230 -0.893 1.990 -0.002 RESID 44 (I): -2.109 0.372 1.156 -1.903 1.280 0.043 RESID 45 (F): -4.233 0.219 -0.311 -0.778 2.159 0.297 RESID 46 (A): 11.577 -0.889 -1.143 0.930 -2.659 1.530 RESID 47 (G): -4.131 ----- -0.479 -0.021 ----- -0.029 RESID 48 (K): 0.925 0.088 0.019 -0.588 0.273 0.539 RESID 49 (Q): -2.952 -0.108 0.409 0.592 -0.113 -0.000 RESID 50 (L): -3.376 0.083 0.887 -0.102 1.724 -0.485 RESID 51 (E): -1.408 -0.178 -1.490 1.139 0.131 -0.196 RESID 52 (D): 0.624 -0.271 -0.608 0.501 -0.012 -0.659 RESID 53 (G): -1.668 ----- 0.973 0.220 ----- 1.018 RESID 54 (R): 0.228 0.125 0.753 -0.493 -1.495 -0.169 RESID 55 (T): -4.548 0.201 0.595 -0.719 1.781 0.174 RESID 56 (L): -3.692 -0.072 1.817 0.702 -0.534 -0.330 RESID 57 (S): -2.832 0.268 1.171 -1.080 -0.288 0.540 RESID 58 (D): 2.417 -0.158 -0.595 -0.279 -0.733 -0.134 RESID 59 (Y): -0.603 0.033 0.001 0.736 2.090 0.018 RESID 60 (N): 0.432 -0.017 -0.302 -0.124 0.265 0.409 RESID 61 (I): -1.900 -0.521 -0.563 0.258 -0.464 -0.900 RESID 62 (Q): -0.891 -0.283 0.378 0.652 -0.143 -0.370 RESID 63 (K): -3.473 0.207 -0.729 -0.350 0.703 -0.256 RESID 64 (E): -5.823 -0.091 0.000 0.458 -1.934 0.688 RESID 65 (S): 0.007 -0.002 -1.513 1.089 0.710 -0.015 RESID 66 (T): 0.951 0.394 0.538 0.115 -1.341 0.190 RESID 67 (L): 1.317 0.051 0.392 0.471 -0.504 0.554 RESID 68 (H): -2.554 -0.139 -0.753 -0.086 -2.364 0.212 RESID 69 (L): -2.485 -0.005 0.924 0.519 -0.777 0.482 RESID 70 (V): 5.847 -0.226 -0.181 1.394 -0.065 0.789 RESID 71 (L): 1.442 0.440 1.532 -0.127 -0.015 -0.066 RESID 72 (R): -2.893 -0.380 1.363 0.611 -0.520 0.085 DATA CS_STAT_INFO N RMS: 3.293 ppm Count: 68 Average Difference: 0.848 +/- 3.206 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 74 Average Difference: -0.044 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.883 ppm Count: 71 Average Difference: -0.167 +/- 0.873 ppm DATA CS_STAT_INFO CA RMS: 0.814 ppm Count: 71 Average Difference: 0.024 +/- 0.820 ppm DATA CS_STAT_INFO CB RMS: 1.141 ppm Count: 67 Average Difference: -0.092 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 68 Average Difference: -0.143 +/- 0.537 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 117.673 5.547 RESID 2 (Q): HA 5.249 5.249 5.151 0.098 RESID 2 (Q): C 175.920 175.920 174.228 1.692 RESID 2 (Q): CA 55.080 55.080 54.518 0.562 RESID 2 (Q): CB 30.760 30.760 32.406 -1.646 RESID 2 (Q): H 8.900 8.900 8.134 0.766 RESID 3 (I): N 115.340 115.340 114.568 0.772 RESID 3 (I): HA 4.213 4.213 4.229 -0.016 RESID 3 (I): C 172.450 172.450 173.757 -1.307 RESID 3 (I): CA 59.570 59.570 59.505 0.065 RESID 3 (I): CB 42.210 42.210 40.978 1.232 RESID 3 (I): H 8.320 8.320 8.631 -0.311 RESID 4 (F): N 118.110 118.110 118.147 -0.037 RESID 4 (F): HA 5.630 5.630 5.338 0.292 RESID 4 (F): C 175.320 175.320 175.710 -0.390 RESID 4 (F): CA 55.210 55.210 55.241 -0.031 RESID 4 (F): CB 41.480 41.480 41.587 -0.107 RESID 4 (F): H 8.610 8.610 8.388 0.222 RESID 5 (V): N 121.000 121.000 120.533 0.467 RESID 5 (V): HA 4.725 4.725 4.727 -0.002 RESID 5 (V): C 174.870 174.870 174.542 0.328 RESID 5 (V): CA 60.620 60.620 61.310 -0.690 RESID 5 (V): CB 34.230 34.230 34.208 0.022 RESID 5 (V): H 9.300 9.300 8.383 0.917 RESID 6 (K): N 127.520 127.520 129.104 -1.584 RESID 6 (K): HA 5.367 5.367 5.285 0.082 RESID 6 (K): C 177.140 177.140 176.173 0.967 RESID 6 (K): CA 54.520 54.520 54.635 -0.115 RESID 6 (K): CB 35.050 35.050 35.371 -0.321 RESID 6 (K): H 8.820 8.820 9.047 -0.227 RESID 7 (T): N 115.400 115.400 117.461 -2.061 RESID 7 (T): HA 4.970 4.970 4.582 0.388 RESID 7 (T): C 176.910 176.910 175.874 1.036 RESID 7 (T): CA 60.470 60.470 60.080 0.390 RESID 7 (T): CB 70.630 70.630 70.844 -0.214 RESID 7 (T): H 8.730 8.730 8.754 -0.024 RESID 8 (L): N 121.330 121.330 123.945 -2.615 RESID 8 (L): HA 4.310 4.310 4.419 -0.109 RESID 8 (L): C 178.800 178.800 177.956 0.844 RESID 8 (L): CA 57.580 57.580 57.697 -0.117 RESID 8 (L): CB 41.970 41.970 42.087 -0.117 RESID 8 (L): H 9.100 9.100 8.992 0.108 RESID 9 (T): N 105.590 105.590 108.888 -3.298 RESID 9 (T): HA 4.428 4.428 4.327 0.101 RESID 9 (T): C 175.520 175.520 175.650 -0.130 RESID 9 (T): CA 61.400 61.400 62.185 -0.785 RESID 9 (T): CB 69.140 69.140 69.617 -0.477 RESID 9 (T): H 7.630 7.630 8.107 -0.477 RESID 10 (G): N 108.890 108.890 110.777 -1.887 RESID 10 (G): C 174.070 174.070 173.502 0.568 RESID 10 (G): CA 45.460 45.460 44.564 0.896 RESID 10 (G): H 7.810 7.810 7.753 0.057 RESID 11 (K): N 121.600 121.600 122.408 -0.808 RESID 11 (K): HA 4.361 4.361 4.406 -0.045 RESID 11 (K): C 175.940 175.940 175.564 0.376 RESID 11 (K): CA 56.280 56.280 56.086 0.195 RESID 11 (K): CB 33.200 33.200 33.375 -0.175 RESID 11 (K): H 7.280 7.280 7.644 -0.364 RESID 12 (T): N 120.440 120.440 122.077 -1.637 RESID 12 (T): HA 5.046 5.046 5.359 -0.313 RESID 12 (T): C 174.320 174.320 173.969 0.351 RESID 12 (T): CA 62.390 62.390 60.990 1.400 RESID 12 (T): CB 69.910 69.910 69.960 -0.050 RESID 12 (T): H 8.650 8.650 8.365 0.285 RESID 13 (I): N 127.110 127.110 123.087 4.023 RESID 13 (I): HA 4.544 4.544 4.683 -0.139 RESID 13 (I): C 175.220 175.220 174.798 0.422 RESID 13 (I): CA 59.980 59.980 59.270 0.709 RESID 13 (I): CB 40.950 40.950 41.193 -0.242 RESID 13 (I): H 9.450 9.450 8.753 0.697 RESID 14 (T): N 121.520 121.520 119.682 1.838 RESID 14 (T): HA 4.964 4.964 4.872 0.092 RESID 14 (T): C 173.790 173.790 174.176 -0.386 RESID 14 (T): CA 61.940 61.940 62.393 -0.453 RESID 14 (T): CB 69.650 69.650 69.777 -0.127 RESID 14 (T): H 8.710 8.710 8.335 0.375 RESID 15 (L): N 124.800 124.800 126.169 -1.369 RESID 15 (L): HA 4.780 4.780 4.719 0.061 RESID 15 (L): C 174.670 174.670 175.237 -0.567 RESID 15 (L): CA 52.830 52.830 53.878 -1.048 RESID 15 (L): CB 47.070 47.070 44.794 2.276 RESID 15 (L): H 8.710 8.710 8.485 0.225 RESID 16 (E): N 122.160 122.160 124.069 -1.909 RESID 16 (E): HA 4.917 4.917 4.846 0.071 RESID 16 (E): C 175.860 175.860 175.244 0.616 RESID 16 (E): CA 54.820 54.820 55.145 -0.325 RESID 16 (E): CB 29.450 29.450 31.232 -1.782 RESID 16 (E): H 8.140 8.140 8.716 -0.576 RESID 17 (V): N 117.210 117.210 120.682 -3.472 RESID 17 (V): HA 4.714 4.714 4.271 0.443 RESID 17 (V): C 174.160 174.160 174.220 -0.060 RESID 17 (V): CA 58.430 58.430 59.508 -1.078 RESID 17 (V): CB 36.400 36.400 35.244 1.156 RESID 17 (V): H 8.900 8.900 8.091 0.809 RESID 18 (E): N 118.990 118.990 119.690 -0.700 RESID 18 (E): HA 5.079 5.079 4.784 0.295 RESID 18 (E): C 176.160 176.160 175.793 0.367 RESID 18 (E): CA 52.720 52.720 53.870 -1.150 RESID 18 (E): CB 30.310 30.310 31.102 -0.791 RESID 18 (E): H 8.640 8.640 8.477 0.163 RESID 19 (P): HA 4.141 4.141 4.253 -0.112 RESID 19 (P): C 175.310 175.310 178.045 -2.735 RESID 19 (P): CA 65.470 65.470 65.459 0.011 RESID 19 (P): CB 31.950 31.950 31.892 0.058 RESID 20 (S): N 103.400 103.400 110.612 -7.212 RESID 20 (S): HA 4.370 4.370 4.325 0.045 RESID 20 (S): C 174.660 174.660 174.735 -0.075 RESID 20 (S): CA 57.400 57.400 58.727 -1.327 RESID 20 (S): CB 63.370 63.370 63.039 0.331 RESID 20 (S): H 7.040 7.040 7.920 -0.880 RESID 21 (D): N 123.480 123.480 124.636 -1.156 RESID 21 (D): HA 4.695 4.695 4.628 0.067 RESID 21 (D): C 176.360 176.360 176.422 -0.062 RESID 21 (D): CA 55.700 55.700 55.095 0.605 RESID 21 (D): CB 40.800 40.800 41.504 -0.704 RESID 21 (D): H 8.030 8.030 7.927 0.103 RESID 22 (T): N 108.800 108.800 116.103 -7.303 RESID 22 (T): HA 4.920 4.920 4.464 0.456 RESID 22 (T): C 176.750 176.750 176.374 0.376 RESID 22 (T): CA 59.690 59.690 62.264 -2.574 RESID 22 (T): CB 71.200 71.200 69.784 1.416 RESID 22 (T): H 7.900 7.900 8.230 -0.330 RESID 23 (I): N 121.190 121.190 122.952 -1.762 RESID 23 (I): HA 3.657 3.657 3.681 -0.024 RESID 23 (I): C 179.040 179.040 177.619 1.421 RESID 23 (I): CA 62.260 62.260 63.423 -1.163 RESID 23 (I): CB 34.350 34.350 36.115 -1.765 RESID 23 (I): H 8.560 8.560 9.105 -0.545 RESID 24 (E): N 120.830 120.830 120.064 0.766 RESID 24 (E): HA 3.917 3.917 3.973 -0.056 RESID 24 (E): C 178.640 178.640 178.192 0.448 RESID 24 (E): CA 60.220 60.220 59.854 0.366 RESID 24 (E): CB 28.280 28.280 29.477 -1.197 RESID 24 (E): H 9.760 9.760 7.961 1.799 RESID 25 (N): N 120.570 120.570 118.017 2.553 RESID 25 (N): HA 4.525 4.525 4.477 0.048 RESID 25 (N): C 178.380 178.380 177.811 0.569 RESID 25 (N): CA 56.060 56.060 55.708 0.352 RESID 25 (N): CB 38.450 38.450 38.485 -0.035 RESID 25 (N): H 7.920 7.920 7.631 0.289 RESID 26 (V): N 121.710 121.710 120.778 0.932 RESID 26 (V): HA 3.397 3.397 3.571 -0.174 RESID 26 (V): C 177.950 177.950 177.415 0.535 RESID 26 (V): CA 67.660 67.660 66.749 0.911 RESID 26 (V): CB 30.840 30.840 31.350 -0.510 RESID 26 (V): H 8.070 8.070 8.054 0.016 RESID 27 (K): N 118.860 118.860 119.920 -1.060 RESID 27 (K): HA 4.580 4.580 4.180 0.400 RESID 27 (K): C 180.550 180.550 178.993 1.557 RESID 27 (K): CA 59.250 59.250 59.566 -0.316 RESID 27 (K): CB 33.730 33.730 32.209 1.521 RESID 27 (K): H 8.560 8.560 8.017 0.543 RESID 28 (A): N 123.440 123.440 120.020 3.420 RESID 28 (A): HA 4.160 4.160 4.188 -0.028 RESID 28 (A): C 180.300 180.300 179.215 1.085 RESID 28 (A): CA 55.370 55.370 54.632 0.738 RESID 28 (A): CB 17.710 17.710 18.364 -0.654 RESID 28 (A): H 8.060 8.060 8.167 -0.107 RESID 29 (K): N 119.940 119.940 119.536 0.404 RESID 29 (K): HA 4.207 4.207 4.149 0.058 RESID 29 (K): C 180.320 180.320 178.950 1.370 RESID 29 (K): CA 59.650 59.650 58.842 0.808 RESID 29 (K): CB 33.290 33.290 32.453 0.837 RESID 29 (K): H 7.850 7.850 7.726 0.124 RESID 30 (I): N 121.080 121.080 120.586 0.494 RESID 30 (I): HA 3.507 3.507 3.608 -0.101 RESID 30 (I): C 178.310 178.310 177.600 0.710 RESID 30 (I): CA 66.150 66.150 64.773 1.377 RESID 30 (I): CB 36.800 36.800 36.504 0.296 RESID 30 (I): H 8.280 8.280 8.457 -0.177 RESID 31 (Q): N 123.490 123.490 119.563 3.927 RESID 31 (Q): HA 3.829 3.829 3.971 -0.142 RESID 31 (Q): C 178.890 178.890 178.302 0.588 RESID 31 (Q): CA 60.000 60.000 59.141 0.859 RESID 31 (Q): CB 27.720 27.720 28.527 -0.807 RESID 31 (Q): H 8.580 8.580 7.877 0.703 RESID 32 (D): N 119.360 119.360 118.935 0.425 RESID 32 (D): HA 4.354 4.354 4.425 -0.071 RESID 32 (D): C 177.250 177.250 177.938 -0.688 RESID 32 (D): CA 57.190 57.190 56.560 0.629 RESID 32 (D): CB 40.580 40.580 40.730 -0.150 RESID 32 (D): H 8.010 8.010 7.725 0.285 RESID 33 (K): N 115.130 115.130 118.967 -3.837 RESID 33 (K): HA 4.337 4.337 4.257 0.080 RESID 33 (K): C 177.870 177.870 178.419 -0.549 RESID 33 (K): CA 58.050 58.050 58.221 -0.171 RESID 33 (K): CB 34.170 34.170 32.887 1.283 RESID 33 (K): H 7.430 7.430 7.596 -0.166 RESID 34 (E): N 113.870 113.870 113.922 -0.052 RESID 34 (E): HA 4.625 4.625 4.511 0.114 RESID 34 (E): C 177.840 177.840 177.391 0.449 RESID 34 (E): CA 55.170 55.170 55.710 -0.540 RESID 34 (E): CB 32.660 32.660 31.682 0.978 RESID 34 (E): H 8.740 8.740 8.201 0.539 RESID 35 (G): N 108.650 108.650 109.455 -0.805 RESID 35 (G): C 173.960 173.960 174.455 -0.495 RESID 35 (G): CA 46.080 46.080 45.885 0.195 RESID 35 (G): H 8.530 8.530 8.213 0.317 RESID 36 (I): N 119.880 119.880 121.575 -1.695 RESID 36 (I): HA 4.445 4.445 4.296 0.149 RESID 36 (I): C 173.590 173.590 173.989 -0.399 RESID 36 (I): CA 57.750 57.750 58.033 -0.283 RESID 36 (I): CB 40.580 40.580 38.198 2.382 RESID 36 (I): H 6.150 6.150 7.641 -1.491 RESID 37 (P): HA 4.634 4.634 4.618 0.016 RESID 37 (P): C 176.940 176.940 176.273 0.667 RESID 37 (P): CA 61.660 61.660 62.098 -0.438 RESID 37 (P): CB 31.850 31.850 31.306 0.544 RESID 38 (P): HA 4.117 4.117 4.066 0.051 RESID 38 (P): C 178.320 178.320 178.578 -0.258 RESID 38 (P): CA 66.260 66.260 65.959 0.301 RESID 38 (P): CB 32.890 32.890 31.783 1.107 RESID 39 (D): N 113.380 113.380 115.574 -2.194 RESID 39 (D): HA 4.430 4.430 4.360 0.070 RESID 39 (D): C 177.090 177.090 177.980 -0.890 RESID 39 (D): CA 55.640 55.640 57.176 -1.536 RESID 39 (D): CB 39.540 39.540 40.316 -0.776 RESID 39 (D): H 8.550 8.550 8.775 -0.225 RESID 40 (Q): N 116.780 116.780 117.046 -0.266 RESID 40 (Q): HA 4.464 4.464 4.649 -0.185 RESID 40 (Q): C 175.380 175.380 176.246 -0.866 RESID 40 (Q): CA 55.640 55.640 56.184 -0.544 RESID 40 (Q): CB 30.140 30.140 29.731 0.409 RESID 40 (Q): H 7.820 7.820 7.574 0.246 RESID 41 (Q): N 117.720 117.720 120.072 -2.352 RESID 41 (Q): HA 4.244 4.244 4.368 -0.124 RESID 41 (Q): C 176.300 176.300 175.123 1.177 RESID 41 (Q): CA 56.470 56.470 56.292 0.178 RESID 41 (Q): CB 31.650 31.650 29.430 2.220 RESID 41 (Q): H 7.480 7.480 7.446 0.034 RESID 42 (R): N 122.680 122.680 123.841 -1.161 RESID 42 (R): HA 4.500 4.500 4.552 -0.052 RESID 42 (R): C 174.050 174.050 174.853 -0.803 RESID 42 (R): CA 55.050 55.050 55.098 -0.048 RESID 42 (R): CB 31.750 31.750 32.189 -0.439 RESID 42 (R): H 8.530 8.530 8.285 0.245 RESID 43 (L): N 124.040 124.040 125.409 -1.369 RESID 43 (L): C 175.290 175.290 176.030 -0.740 RESID 43 (L): CA 52.980 52.980 53.755 -0.775 RESID 43 (L): CB 45.790 45.790 43.682 2.108 RESID 43 (L): H 8.820 8.820 8.767 0.053 RESID 44 (I): N 121.920 121.920 122.013 -0.093 RESID 44 (I): HA 4.992 4.992 5.003 -0.011 RESID 44 (I): C 176.060 176.060 174.464 1.596 RESID 44 (I): CA 58.980 58.980 60.429 -1.449 RESID 44 (I): CB 41.420 41.420 41.526 -0.106 RESID 44 (I): H 9.030 9.030 8.732 0.298 RESID 45 (F): N 125.390 125.390 127.826 -2.436 RESID 45 (F): HA 5.045 5.045 5.054 -0.009 RESID 45 (F): C 174.470 174.470 174.684 -0.214 RESID 45 (F): CA 57.020 57.020 55.425 1.595 RESID 45 (F): CB 43.760 43.760 43.059 0.701 RESID 45 (F): H 8.830 8.830 9.061 -0.231 RESID 46 (A): N 132.200 132.200 129.158 3.042 RESID 46 (A): HA 3.690 3.690 3.636 0.054 RESID 46 (A): C 177.290 177.290 177.804 -0.514 RESID 46 (A): CA 52.540 52.540 52.569 -0.029 RESID 46 (A): CB 16.570 16.570 16.373 0.197 RESID 46 (A): H 8.810 8.810 9.011 -0.201 RESID 47 (G): N 102.340 102.340 104.396 -2.056 RESID 47 (G): C 173.810 173.810 174.493 -0.683 RESID 47 (G): CA 45.350 45.350 45.013 0.337 RESID 47 (G): H 8.130 8.130 8.466 -0.336 RESID 48 (K): N 121.570 121.570 121.719 -0.149 RESID 48 (K): HA 4.622 4.622 4.512 0.110 RESID 48 (K): C 174.700 174.700 175.732 -1.032 RESID 48 (K): CA 54.550 54.550 55.229 -0.679 RESID 48 (K): CB 34.530 34.530 33.565 0.965 RESID 48 (K): H 7.980 7.980 7.857 0.123 RESID 49 (Q): N 122.410 122.410 124.247 -1.837 RESID 49 (Q): HA 4.560 4.560 4.361 0.199 RESID 49 (Q): C 175.670 175.670 175.412 0.258 RESID 49 (Q): CA 55.740 55.740 56.640 -0.900 RESID 49 (Q): CB 29.000 29.000 29.471 -0.471 RESID 49 (Q): H 8.600 8.600 8.585 0.015 RESID 50 (L): N 125.520 125.520 125.026 0.494 RESID 50 (L): HA 4.090 4.090 4.354 -0.264 RESID 50 (L): C 176.660 176.660 176.497 0.163 RESID 50 (L): CA 54.240 54.240 53.673 0.567 RESID 50 (L): CB 41.570 41.570 42.900 -1.330 RESID 50 (L): H 8.530 8.530 8.512 0.018 RESID 51 (E): N 122.940 122.940 123.118 -0.178 RESID 51 (E): HA 4.488 4.488 4.399 0.089 RESID 51 (E): C 175.870 175.870 177.395 -1.525 RESID 51 (E): CA 55.960 55.960 56.290 -0.330 RESID 51 (E): CB 31.570 31.570 30.471 1.099 RESID 51 (E): H 8.400 8.400 9.167 -0.767 RESID 52 (D): N 120.030 120.030 124.234 -4.204 RESID 52 (D): HA 4.359 4.359 4.401 -0.042 RESID 52 (D): C 177.330 177.330 177.968 -0.638 RESID 52 (D): CA 56.960 56.960 57.029 -0.069 RESID 52 (D): CB 40.850 40.850 40.546 0.304 RESID 52 (D): H 8.160 8.160 8.793 -0.633 RESID 53 (G): N 106.660 106.660 105.899 0.761 RESID 53 (G): C 174.870 174.870 174.620 0.250 RESID 53 (G): CA 45.170 45.170 45.124 0.046 RESID 53 (G): H 9.390 9.390 8.468 0.922 RESID 54 (R): N 119.050 119.050 120.970 -1.920 RESID 54 (R): HA 4.695 4.695 4.873 -0.178 RESID 54 (R): C 175.350 175.350 175.831 -0.481 RESID 54 (R): CA 54.390 54.390 52.418 1.972 RESID 54 (R): CB 32.650 32.650 31.472 1.178 RESID 54 (R): H 7.460 7.460 7.495 -0.035 RESID 55 (T): N 108.400 108.400 112.426 -4.026 RESID 55 (T): HA 5.240 5.240 4.946 0.294 RESID 55 (T): C 176.560 176.560 176.469 0.091 RESID 55 (T): CA 59.690 59.690 60.615 -0.925 RESID 55 (T): CB 72.260 72.260 70.954 1.306 RESID 55 (T): H 8.730 8.730 8.930 -0.200 RESID 56 (L): N 117.920 117.920 121.724 -3.804 RESID 56 (L): HA 4.060 4.060 3.837 0.223 RESID 56 (L): C 180.810 180.810 178.973 1.837 RESID 56 (L): CA 58.710 58.710 58.681 0.029 RESID 56 (L): CB 40.370 40.370 41.431 -1.061 RESID 56 (L): H 8.140 8.140 8.280 -0.140 RESID 57 (S): N 113.330 113.330 114.175 -0.845 RESID 57 (S): HA 4.370 4.370 4.134 0.236 RESID 57 (S): C 178.310 178.310 176.886 1.424 RESID 57 (S): CA 61.080 61.080 62.114 -1.034 RESID 57 (S): CB 62.530 62.530 62.844 -0.314 RESID 57 (S): H 8.470 8.470 7.792 0.678 RESID 58 (D): N 124.190 124.190 122.742 1.448 RESID 58 (D): HA 4.296 4.296 4.353 -0.057 RESID 58 (D): C 177.400 177.400 177.571 -0.171 RESID 58 (D): CA 57.180 57.180 56.805 0.375 RESID 58 (D): CB 40.100 40.100 40.467 -0.367 RESID 58 (D): H 7.930 7.930 7.781 0.149 RESID 59 (Y): N 115.510 115.510 116.124 -0.614 RESID 59 (Y): HA 4.670 4.670 4.614 0.056 RESID 59 (Y): C 174.700 174.700 175.823 -1.123 RESID 59 (Y): CA 58.250 58.250 57.445 0.805 RESID 59 (Y): CB 40.070 40.070 38.194 1.876 RESID 59 (Y): H 7.250 7.250 7.323 -0.073 RESID 60 (N): N 115.900 115.900 115.533 0.367 RESID 60 (N): HA 4.355 4.355 4.409 -0.054 RESID 60 (N): C 174.340 174.340 174.362 -0.022 RESID 60 (N): CA 54.120 54.120 54.551 -0.431 RESID 60 (N): CB 37.410 37.410 37.812 -0.402 RESID 60 (N): H 8.150 8.150 7.952 0.198 RESID 61 (I): N 118.600 118.600 121.116 -2.516 RESID 61 (I): HA 3.393 3.393 3.744 -0.351 RESID 61 (I): C 174.610 174.610 174.712 -0.102 RESID 61 (I): CA 62.420 62.420 62.026 0.394 RESID 61 (I): CB 36.740 36.740 36.893 -0.153 RESID 61 (I): H 7.250 7.250 8.241 -0.991 RESID 62 (Q): N 124.740 124.740 125.866 -1.126 RESID 62 (Q): HA 4.506 4.506 4.683 -0.177 RESID 62 (Q): C 175.970 175.970 176.131 -0.161 RESID 62 (Q): CA 53.660 53.660 53.076 0.584 RESID 62 (Q): CB 31.650 31.650 31.879 -0.229 RESID 62 (Q): H 7.610 7.610 7.873 -0.263 RESID 63 (K): N 120.300 120.300 120.594 -0.294 RESID 63 (K): HA 4.001 4.001 4.092 -0.091 RESID 63 (K): C 175.810 175.810 177.391 -1.581 RESID 63 (K): CA 57.790 57.790 57.395 0.396 RESID 63 (K): CB 32.650 32.650 32.071 0.579 RESID 63 (K): H 8.490 8.490 8.580 -0.090 RESID 64 (E): N 113.950 113.950 118.457 -4.507 RESID 64 (E): HA 3.465 3.465 3.339 0.126 RESID 64 (E): C 175.250 175.250 175.139 0.111 RESID 64 (E): CA 57.890 57.890 57.581 0.309 RESID 64 (E): CB 25.900 25.900 27.882 -1.982 RESID 64 (E): H 9.280 9.280 8.270 1.010 RESID 65 (S): N 114.730 114.730 115.507 -0.777 RESID 65 (S): HA 4.640 4.640 4.662 -0.022 RESID 65 (S): C 172.160 172.160 173.964 -1.804 RESID 65 (S): CA 60.890 60.890 58.877 2.013 RESID 65 (S): CB 64.910 64.910 64.450 0.460 RESID 65 (S): H 7.670 7.670 7.457 0.213 RESID 66 (T): N 117.110 117.110 118.932 -1.822 RESID 66 (T): HA 5.270 5.270 5.262 0.008 RESID 66 (T): C 173.950 173.950 174.173 -0.223 RESID 66 (T): CA 62.340 62.340 62.105 0.235 RESID 66 (T): CB 70.080 70.080 70.458 -0.378 RESID 66 (T): H 8.730 8.730 8.534 0.196 RESID 67 (L): N 127.110 127.110 127.179 -0.069 RESID 67 (L): HA 5.060 5.060 5.213 -0.152 RESID 67 (L): C 175.770 175.770 175.587 0.183 RESID 67 (L): CA 53.900 53.900 53.769 0.131 RESID 67 (L): CB 44.260 44.260 44.863 -0.603 RESID 67 (L): H 9.410 9.410 9.017 0.393 RESID 68 (H): N 118.380 118.380 119.929 -1.549 RESID 68 (H): HA 5.240 5.240 5.651 -0.411 RESID 68 (H): C 173.150 173.150 173.857 -0.707 RESID 68 (H): CA 55.000 55.000 54.316 0.684 RESID 68 (H): CB 30.530 30.530 33.413 -2.882 RESID 68 (H): H 9.230 9.230 8.877 0.353 RESID 69 (L): N 124.460 124.460 124.618 -0.158 RESID 69 (L): HA 5.190 5.190 5.451 -0.261 RESID 69 (L): C 175.270 175.270 174.212 1.058 RESID 69 (L): CA 53.890 53.890 53.516 0.374 RESID 69 (L): CB 44.380 44.380 45.054 -0.674 RESID 69 (L): H 8.340 8.340 7.391 0.949 RESID 70 (V): N 126.940 126.940 125.340 1.600 RESID 70 (V): HA 4.350 4.350 4.471 -0.121 RESID 70 (V): C 174.000 174.000 174.269 -0.269 RESID 70 (V): CA 60.800 60.800 60.161 0.639 RESID 70 (V): CB 34.910 34.910 34.752 0.158 RESID 70 (V): H 9.200 9.200 8.082 1.118 RESID 71 (L): N 123.130 123.130 123.758 -0.628 RESID 71 (L): HA 5.060 5.060 5.357 -0.297 RESID 71 (L): C 177.830 177.830 176.097 1.733 RESID 71 (L): CA 53.940 53.940 53.602 0.338 RESID 71 (L): CB 42.850 42.850 44.394 -1.544 RESID 71 (L): H 8.120 8.120 8.486 -0.366 RESID 72 (R): N 123.490 123.490 128.289 -4.799 RESID 72 (R): HA 4.301 4.301 4.667 -0.366 RESID 72 (R): C 175.350 175.350 174.657 0.693 RESID 72 (R): CA 55.610 55.610 55.414 0.195 RESID 72 (R): CB 31.350 31.350 31.365 -0.015 RESID 72 (R): H 8.580 8.580 8.411 0.169 N HA C CA CB H RESID 3 (I): 0.772 -0.016 -1.307 0.065 1.232 -0.311 RESID 4 (F): -0.037 0.292 -0.390 -0.031 -0.107 0.222 RESID 5 (V): 0.467 -0.002 0.328 -0.690 0.022 0.917 RESID 6 (K): -1.584 0.082 0.967 -0.115 -0.321 -0.227 RESID 7 (T): -2.061 0.388 1.036 0.390 -0.214 -0.024 RESID 8 (L): -2.615 -0.109 0.844 -0.117 -0.117 0.108 RESID 9 (T): -3.298 0.101 -0.130 -0.785 -0.477 -0.477 RESID 10 (G): -1.887 ----- 0.568 0.896 ----- 0.057 RESID 11 (K): -0.808 -0.045 0.376 0.195 -0.175 -0.364 RESID 12 (T): -1.637 -0.313 0.351 1.400 -0.050 0.285 RESID 13 (I): 4.023 -0.139 0.422 0.709 -0.242 0.697 RESID 14 (T): 1.838 0.092 -0.386 -0.453 -0.127 0.375 RESID 15 (L): -1.369 0.061 -0.567 -1.048 2.276 0.225 RESID 16 (E): -1.909 0.071 0.616 -0.325 -1.782 -0.576 RESID 17 (V): -3.472 0.443 -0.060 -1.078 1.156 0.809 RESID 18 (E): -0.700 0.295 0.367 -1.150 -0.791 0.163 RESID 19 (P): ----- -0.112 -2.735 0.011 0.058 ----- RESID 20 (S): -7.212 0.045 -0.075 -1.327 0.331 -0.880 RESID 21 (D): -1.156 0.067 -0.062 0.605 -0.704 0.103 RESID 22 (T): -7.303 0.456 0.376 -2.574 1.416 -0.330 RESID 23 (I): -1.762 -0.024 1.421 -1.163 -1.765 -0.545 RESID 24 (E): 0.766 -0.056 0.448 0.366 -1.197 1.799 RESID 25 (N): 2.553 0.048 0.569 0.352 -0.035 0.289 RESID 26 (V): 0.932 -0.174 0.535 0.911 -0.510 0.016 RESID 27 (K): -1.060 0.400 1.557 -0.316 1.521 0.543 RESID 28 (A): 3.420 -0.028 1.085 0.738 -0.654 -0.107 RESID 29 (K): 0.404 0.058 1.370 0.808 0.837 0.124 RESID 30 (I): 0.494 -0.101 0.710 1.377 0.296 -0.177 RESID 31 (Q): 3.927 -0.142 0.588 0.859 -0.807 0.703 RESID 32 (D): 0.425 -0.071 -0.688 0.629 -0.150 0.285 RESID 33 (K): -3.837 0.080 -0.549 -0.171 1.283 -0.166 RESID 34 (E): -0.052 0.114 0.449 -0.540 0.978 0.539 RESID 35 (G): -0.805 ----- -0.495 0.195 ----- 0.317 RESID 36 (I): -1.695 0.149 -0.399 -0.283 2.382 -1.491 RESID 37 (P): ----- 0.016 0.667 -0.438 0.544 ----- RESID 38 (P): ----- 0.051 -0.258 0.301 1.107 ----- RESID 39 (D): -2.194 0.070 -0.890 -1.536 -0.776 -0.225 RESID 40 (Q): -0.266 -0.185 -0.866 -0.544 0.409 0.246 RESID 41 (Q): -2.352 -0.124 1.177 0.178 2.220 0.034 RESID 42 (R): -1.161 -0.052 -0.803 -0.048 -0.439 0.245 RESID 43 (L): -1.369 ----- -0.740 -0.775 2.108 0.053 RESID 44 (I): -0.093 -0.011 1.596 -1.449 -0.106 0.298 RESID 45 (F): -2.436 -0.009 -0.214 1.595 0.701 -0.231 RESID 46 (A): 3.042 0.054 -0.514 -0.029 0.197 -0.201 RESID 47 (G): -2.056 ----- -0.683 0.337 ----- -0.336 RESID 48 (K): -0.149 0.110 -1.032 -0.679 0.965 0.123 RESID 49 (Q): -1.837 0.199 0.258 -0.900 -0.471 0.015 RESID 50 (L): 0.494 -0.264 0.163 0.567 -1.330 0.018 RESID 51 (E): -0.178 0.089 -1.525 -0.330 1.099 -0.767 RESID 52 (D): -4.204 -0.042 -0.638 -0.069 0.304 -0.633 RESID 53 (G): 0.761 ----- 0.250 0.046 ----- 0.922 RESID 54 (R): -1.920 -0.178 -0.481 1.972 1.178 -0.035 RESID 55 (T): -4.026 0.294 0.091 -0.925 1.306 -0.200 RESID 56 (L): -3.804 0.223 1.837 0.029 -1.061 -0.140 RESID 57 (S): -0.845 0.236 1.424 -1.034 -0.314 0.678 RESID 58 (D): 1.448 -0.057 -0.171 0.375 -0.367 0.149 RESID 59 (Y): -0.614 0.056 -1.123 0.805 1.876 -0.073 RESID 60 (N): 0.367 -0.054 -0.022 -0.431 -0.402 0.198 RESID 61 (I): -2.516 -0.351 -0.102 0.394 -0.153 -0.991 RESID 62 (Q): -1.126 -0.177 -0.161 0.584 -0.229 -0.263 RESID 63 (K): -0.294 -0.091 -1.581 0.396 0.579 -0.090 RESID 64 (E): -4.507 0.126 0.111 0.309 -1.982 1.010 RESID 65 (S): -0.777 -0.022 -1.804 2.013 0.460 0.213 RESID 66 (T): -1.822 0.008 -0.223 0.235 -0.378 0.196 RESID 67 (L): -0.069 -0.152 0.183 0.131 -0.603 0.393 RESID 68 (H): -1.549 -0.411 -0.707 0.684 -2.882 0.353 RESID 69 (L): -0.158 -0.261 1.058 0.374 -0.674 0.949 RESID 70 (V): 1.600 -0.121 -0.269 0.639 0.158 1.118 RESID 71 (L): -0.628 -0.297 1.733 0.338 -1.544 -0.366 RESID 72 (R): -4.799 -0.366 0.693 0.195 -0.015 0.169 DATA CS_STAT_INFO N RMS: 2.481 ppm Count: 68 Average Difference: 0.893 +/- 2.331 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 74 Average Difference: -0.036 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.899 ppm Count: 71 Average Difference: -0.074 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 0.819 ppm Count: 71 Average Difference: -0.031 +/- 0.824 ppm DATA CS_STAT_INFO CB RMS: 1.065 ppm Count: 67 Average Difference: -0.051 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 68 Average Difference: -0.096 +/- 0.531 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.821 1.399 RESID 2 (Q): HA 5.249 5.249 5.155 0.094 RESID 2 (Q): C 175.920 175.920 175.892 0.028 RESID 2 (Q): CA 55.080 55.080 56.120 -1.040 RESID 2 (Q): CB 30.760 30.760 29.024 1.736 RESID 2 (Q): H 8.900 8.900 8.723 0.177 RESID 3 (I): N 115.340 115.340 115.809 -0.469 RESID 3 (I): HA 4.213 4.213 4.269 -0.056 RESID 3 (I): C 172.450 172.450 173.668 -1.218 RESID 3 (I): CA 59.570 59.570 59.203 0.367 RESID 3 (I): CB 42.210 42.210 41.512 0.698 RESID 3 (I): H 8.320 8.320 7.977 0.343 RESID 4 (F): N 118.110 118.110 120.264 -2.154 RESID 4 (F): HA 5.630 5.630 5.276 0.354 RESID 4 (F): C 175.320 175.320 174.926 0.394 RESID 4 (F): CA 55.210 55.210 55.184 0.026 RESID 4 (F): CB 41.480 41.480 41.839 -0.359 RESID 4 (F): H 8.610 8.610 8.324 0.286 RESID 5 (V): N 121.000 121.000 121.880 -0.880 RESID 5 (V): HA 4.725 4.725 4.661 0.064 RESID 5 (V): C 174.870 174.870 174.989 -0.119 RESID 5 (V): CA 60.620 60.620 61.017 -0.398 RESID 5 (V): CB 34.230 34.230 33.472 0.758 RESID 5 (V): H 9.300 9.300 9.103 0.197 RESID 6 (K): N 127.520 127.520 129.284 -1.764 RESID 6 (K): HA 5.367 5.367 5.140 0.227 RESID 6 (K): C 177.140 177.140 176.217 0.923 RESID 6 (K): CA 54.520 54.520 54.862 -0.342 RESID 6 (K): CB 35.050 35.050 35.208 -0.158 RESID 6 (K): H 8.820 8.820 9.212 -0.392 RESID 7 (T): N 115.400 115.400 116.452 -1.052 RESID 7 (T): HA 4.970 4.970 4.927 0.043 RESID 7 (T): C 176.910 176.910 176.595 0.315 RESID 7 (T): CA 60.470 60.470 59.645 0.826 RESID 7 (T): CB 70.630 70.630 71.531 -0.902 RESID 7 (T): H 8.730 8.730 7.919 0.811 RESID 8 (L): N 121.330 121.330 121.186 0.144 RESID 8 (L): HA 4.310 4.310 4.075 0.235 RESID 8 (L): C 178.800 178.800 177.573 1.227 RESID 8 (L): CA 57.580 57.580 57.230 0.350 RESID 8 (L): CB 41.970 41.970 41.308 0.662 RESID 8 (L): H 9.100 9.100 9.007 0.093 RESID 9 (T): N 105.590 105.590 108.850 -3.260 RESID 9 (T): HA 4.428 4.428 4.357 0.071 RESID 9 (T): C 175.520 175.520 175.498 0.022 RESID 9 (T): CA 61.400 61.400 61.856 -0.456 RESID 9 (T): CB 69.140 69.140 69.221 -0.081 RESID 9 (T): H 7.630 7.630 7.694 -0.064 RESID 10 (G): N 108.890 108.890 110.970 -2.080 RESID 10 (G): C 174.070 174.070 173.900 0.170 RESID 10 (G): CA 45.460 45.460 44.694 0.766 RESID 10 (G): H 7.810 7.810 7.644 0.166 RESID 11 (K): N 121.600 121.600 122.670 -1.070 RESID 11 (K): HA 4.361 4.361 4.390 -0.029 RESID 11 (K): C 175.940 175.940 175.507 0.433 RESID 11 (K): CA 56.280 56.280 56.163 0.117 RESID 11 (K): CB 33.200 33.200 33.080 0.120 RESID 11 (K): H 7.280 7.280 7.610 -0.330 RESID 12 (T): N 120.440 120.440 121.918 -1.478 RESID 12 (T): HA 5.046 5.046 4.821 0.225 RESID 12 (T): C 174.320 174.320 174.424 -0.104 RESID 12 (T): CA 62.390 62.390 62.367 0.023 RESID 12 (T): CB 69.910 69.910 69.519 0.391 RESID 12 (T): H 8.650 8.650 8.407 0.243 RESID 13 (I): N 127.110 127.110 129.022 -1.912 RESID 13 (I): HA 4.544 4.544 4.386 0.158 RESID 13 (I): C 175.220 175.220 175.050 0.170 RESID 13 (I): CA 59.980 59.980 60.688 -0.708 RESID 13 (I): CB 40.950 40.950 38.769 2.181 RESID 13 (I): H 9.450 9.450 9.348 0.102 RESID 14 (T): N 121.520 121.520 124.361 -2.841 RESID 14 (T): HA 4.964 4.964 4.685 0.279 RESID 14 (T): C 173.790 173.790 173.842 -0.052 RESID 14 (T): CA 61.940 61.940 63.035 -1.095 RESID 14 (T): CB 69.650 69.650 69.672 -0.022 RESID 14 (T): H 8.710 8.710 8.642 0.068 RESID 15 (L): N 124.800 124.800 127.774 -2.974 RESID 15 (L): HA 4.780 4.780 4.801 -0.021 RESID 15 (L): C 174.670 174.670 174.795 -0.125 RESID 15 (L): CA 52.830 52.830 53.418 -0.588 RESID 15 (L): CB 47.070 47.070 45.857 1.213 RESID 15 (L): H 8.710 8.710 8.591 0.119 RESID 16 (E): N 122.160 122.160 123.465 -1.305 RESID 16 (E): HA 4.917 4.917 4.726 0.191 RESID 16 (E): C 175.860 175.860 176.028 -0.168 RESID 16 (E): CA 54.820 54.820 55.604 -0.784 RESID 16 (E): CB 29.450 29.450 30.120 -0.670 RESID 16 (E): H 8.140 8.140 8.596 -0.456 RESID 17 (V): N 117.210 117.210 120.030 -2.820 RESID 17 (V): HA 4.714 4.714 4.572 0.142 RESID 17 (V): C 174.160 174.160 174.376 -0.216 RESID 17 (V): CA 58.430 58.430 59.630 -1.200 RESID 17 (V): CB 36.400 36.400 35.734 0.666 RESID 17 (V): H 8.900 8.900 8.940 -0.040 RESID 18 (E): N 118.990 118.990 117.960 1.030 RESID 18 (E): HA 5.079 5.079 4.803 0.276 RESID 18 (E): C 176.160 176.160 174.967 1.193 RESID 18 (E): CA 52.720 52.720 53.394 -0.674 RESID 18 (E): CB 30.310 30.310 31.511 -1.201 RESID 18 (E): H 8.640 8.640 8.335 0.305 RESID 19 (P): HA 4.141 4.141 4.228 -0.087 RESID 19 (P): C 175.310 175.310 177.337 -2.027 RESID 19 (P): CA 65.470 65.470 65.542 -0.072 RESID 19 (P): CB 31.950 31.950 32.120 -0.170 RESID 20 (S): N 103.400 103.400 107.126 -3.726 RESID 20 (S): HA 4.370 4.370 4.446 -0.076 RESID 20 (S): C 174.660 174.660 174.163 0.497 RESID 20 (S): CA 57.400 57.400 57.206 0.194 RESID 20 (S): CB 63.370 63.370 63.290 0.080 RESID 20 (S): H 7.040 7.040 7.844 -0.804 RESID 21 (D): N 123.480 123.480 125.130 -1.650 RESID 21 (D): HA 4.695 4.695 4.611 0.084 RESID 21 (D): C 176.360 176.360 175.808 0.552 RESID 21 (D): CA 55.700 55.700 55.635 0.065 RESID 21 (D): CB 40.800 40.800 41.661 -0.861 RESID 21 (D): H 8.030 8.030 7.578 0.452 RESID 22 (T): N 108.800 108.800 112.358 -3.558 RESID 22 (T): HA 4.920 4.920 4.734 0.186 RESID 22 (T): C 176.750 176.750 175.923 0.827 RESID 22 (T): CA 59.690 59.690 60.724 -1.034 RESID 22 (T): CB 71.200 71.200 70.209 0.991 RESID 22 (T): H 7.900 7.900 8.366 -0.466 RESID 23 (I): N 121.190 121.190 122.571 -1.381 RESID 23 (I): HA 3.657 3.657 3.850 -0.193 RESID 23 (I): C 179.040 179.040 177.683 1.357 RESID 23 (I): CA 62.260 62.260 62.278 -0.018 RESID 23 (I): CB 34.350 34.350 36.480 -2.130 RESID 23 (I): H 8.560 8.560 8.551 0.009 RESID 24 (E): N 120.830 120.830 121.534 -0.704 RESID 24 (E): HA 3.917 3.917 3.816 0.101 RESID 24 (E): C 178.640 178.640 178.664 -0.024 RESID 24 (E): CA 60.220 60.220 60.363 -0.143 RESID 24 (E): CB 28.280 28.280 29.326 -1.046 RESID 24 (E): H 9.760 9.760 8.116 1.644 RESID 25 (N): N 120.570 120.570 116.977 3.593 RESID 25 (N): HA 4.525 4.525 4.564 -0.039 RESID 25 (N): C 178.380 178.380 178.065 0.315 RESID 25 (N): CA 56.060 56.060 55.820 0.240 RESID 25 (N): CB 38.450 38.450 38.470 -0.020 RESID 25 (N): H 7.920 7.920 8.212 -0.292 RESID 26 (V): N 121.710 121.710 120.221 1.489 RESID 26 (V): HA 3.397 3.397 3.558 -0.161 RESID 26 (V): C 177.950 177.950 177.930 0.020 RESID 26 (V): CA 67.660 67.660 66.550 1.110 RESID 26 (V): CB 30.840 30.840 31.378 -0.538 RESID 26 (V): H 8.070 8.070 8.507 -0.437 RESID 27 (K): N 118.860 118.860 119.718 -0.858 RESID 27 (K): HA 4.580 4.580 4.152 0.428 RESID 27 (K): C 180.550 180.550 179.188 1.362 RESID 27 (K): CA 59.250 59.250 59.516 -0.266 RESID 27 (K): CB 33.730 33.730 32.108 1.622 RESID 27 (K): H 8.560 8.560 7.928 0.632 RESID 28 (A): N 123.440 123.440 121.235 2.205 RESID 28 (A): HA 4.160 4.160 4.062 0.098 RESID 28 (A): C 180.300 180.300 178.969 1.331 RESID 28 (A): CA 55.370 55.370 55.144 0.226 RESID 28 (A): CB 17.710 17.710 18.341 -0.631 RESID 28 (A): H 8.060 8.060 7.991 0.069 RESID 29 (K): N 119.940 119.940 119.746 0.194 RESID 29 (K): HA 4.207 4.207 3.974 0.233 RESID 29 (K): C 180.320 180.320 179.204 1.116 RESID 29 (K): CA 59.650 59.650 59.231 0.419 RESID 29 (K): CB 33.290 33.290 32.271 1.019 RESID 29 (K): H 7.850 7.850 7.513 0.337 RESID 30 (I): N 121.080 121.080 120.161 0.919 RESID 30 (I): HA 3.507 3.507 3.566 -0.059 RESID 30 (I): C 178.310 178.310 177.314 0.996 RESID 30 (I): CA 66.150 66.150 65.786 0.364 RESID 30 (I): CB 36.800 36.800 37.798 -0.998 RESID 30 (I): H 8.280 8.280 8.430 -0.150 RESID 31 (Q): N 123.490 123.490 119.333 4.157 RESID 31 (Q): HA 3.829 3.829 3.933 -0.104 RESID 31 (Q): C 178.890 178.890 178.503 0.387 RESID 31 (Q): CA 60.000 60.000 59.331 0.669 RESID 31 (Q): CB 27.720 27.720 28.320 -0.600 RESID 31 (Q): H 8.580 8.580 7.995 0.585 RESID 32 (D): N 119.360 119.360 118.799 0.561 RESID 32 (D): HA 4.354 4.354 4.405 -0.051 RESID 32 (D): C 177.250 177.250 177.599 -0.349 RESID 32 (D): CA 57.190 57.190 56.872 0.318 RESID 32 (D): CB 40.580 40.580 40.751 -0.171 RESID 32 (D): H 8.010 8.010 8.089 -0.079 RESID 33 (K): N 115.130 115.130 117.329 -2.199 RESID 33 (K): HA 4.337 4.337 4.369 -0.032 RESID 33 (K): C 177.870 177.870 178.171 -0.301 RESID 33 (K): CA 58.050 58.050 57.991 0.059 RESID 33 (K): CB 34.170 34.170 33.934 0.236 RESID 33 (K): H 7.430 7.430 7.291 0.139 RESID 34 (E): N 113.870 113.870 115.462 -1.592 RESID 34 (E): HA 4.625 4.625 4.438 0.187 RESID 34 (E): C 177.840 177.840 177.599 0.241 RESID 34 (E): CA 55.170 55.170 55.964 -0.794 RESID 34 (E): CB 32.660 32.660 31.123 1.537 RESID 34 (E): H 8.740 8.740 8.104 0.636 RESID 35 (G): N 108.650 108.650 108.529 0.121 RESID 35 (G): C 173.960 173.960 174.558 -0.598 RESID 35 (G): CA 46.080 46.080 45.366 0.714 RESID 35 (G): H 8.530 8.530 8.104 0.426 RESID 36 (I): N 119.880 119.880 122.173 -2.293 RESID 36 (I): HA 4.445 4.445 4.419 0.026 RESID 36 (I): C 173.590 173.590 174.276 -0.686 RESID 36 (I): CA 57.750 57.750 56.880 0.870 RESID 36 (I): CB 40.580 40.580 37.444 3.136 RESID 36 (I): H 6.150 6.150 7.752 -1.602 RESID 37 (P): HA 4.634 4.634 4.889 -0.255 RESID 37 (P): C 176.940 176.940 175.767 1.173 RESID 37 (P): CA 61.660 61.660 60.817 0.843 RESID 37 (P): CB 31.850 31.850 31.570 0.280 RESID 38 (P): HA 4.117 4.117 4.246 -0.129 RESID 38 (P): C 178.320 178.320 178.700 -0.380 RESID 38 (P): CA 66.260 66.260 65.683 0.577 RESID 38 (P): CB 32.890 32.890 31.878 1.012 RESID 39 (D): N 113.380 113.380 118.108 -4.728 RESID 39 (D): HA 4.430 4.430 4.279 0.151 RESID 39 (D): C 177.090 177.090 178.209 -1.119 RESID 39 (D): CA 55.640 55.640 57.358 -1.718 RESID 39 (D): CB 39.540 39.540 40.468 -0.927 RESID 39 (D): H 8.550 8.550 8.836 -0.286 RESID 40 (Q): N 116.780 116.780 117.276 -0.496 RESID 40 (Q): HA 4.464 4.464 4.205 0.259 RESID 40 (Q): C 175.380 175.380 176.239 -0.859 RESID 40 (Q): CA 55.640 55.640 56.649 -1.009 RESID 40 (Q): CB 30.140 30.140 29.156 0.984 RESID 40 (Q): H 7.820 7.820 7.910 -0.090 RESID 41 (Q): N 117.720 117.720 119.781 -2.061 RESID 41 (Q): HA 4.244 4.244 4.562 -0.318 RESID 41 (Q): C 176.300 176.300 174.753 1.547 RESID 41 (Q): CA 56.470 56.470 55.971 0.499 RESID 41 (Q): CB 31.650 31.650 28.847 2.803 RESID 41 (Q): H 7.480 7.480 7.600 -0.120 RESID 42 (R): N 122.680 122.680 126.213 -3.533 RESID 42 (R): HA 4.500 4.500 4.520 -0.020 RESID 42 (R): C 174.050 174.050 173.991 0.059 RESID 42 (R): CA 55.050 55.050 55.318 -0.268 RESID 42 (R): CB 31.750 31.750 32.649 -0.899 RESID 42 (R): H 8.530 8.530 8.465 0.065 RESID 43 (L): N 124.040 124.040 125.925 -1.885 RESID 43 (L): C 175.290 175.290 174.663 0.627 RESID 43 (L): CA 52.980 52.980 53.586 -0.606 RESID 43 (L): CB 45.790 45.790 45.467 0.323 RESID 43 (L): H 8.820 8.820 8.346 0.474 RESID 44 (I): N 121.920 121.920 120.926 0.994 RESID 44 (I): HA 4.992 4.992 4.706 0.286 RESID 44 (I): C 176.060 176.060 174.368 1.692 RESID 44 (I): CA 58.980 58.980 60.026 -1.046 RESID 44 (I): CB 41.420 41.420 41.498 -0.078 RESID 44 (I): H 9.030 9.030 8.445 0.585 RESID 45 (F): N 125.390 125.390 127.161 -1.771 RESID 45 (F): HA 5.045 5.045 5.024 0.021 RESID 45 (F): C 174.470 174.470 174.225 0.245 RESID 45 (F): CA 57.020 57.020 56.327 0.693 RESID 45 (F): CB 43.760 43.760 43.325 0.435 RESID 45 (F): H 8.830 8.830 8.235 0.595 RESID 46 (A): N 132.200 132.200 128.053 4.147 RESID 46 (A): HA 3.690 3.690 3.619 0.071 RESID 46 (A): C 177.290 177.290 177.810 -0.520 RESID 46 (A): CA 52.540 52.540 52.525 0.015 RESID 46 (A): CB 16.570 16.570 16.187 0.383 RESID 46 (A): H 8.810 8.810 9.018 -0.208 RESID 47 (G): N 102.340 102.340 104.620 -2.280 RESID 47 (G): C 173.810 173.810 174.452 -0.642 RESID 47 (G): CA 45.350 45.350 45.193 0.157 RESID 47 (G): H 8.130 8.130 8.490 -0.360 RESID 48 (K): N 121.570 121.570 123.104 -1.534 RESID 48 (K): HA 4.622 4.622 4.553 0.069 RESID 48 (K): C 174.700 174.700 175.490 -0.790 RESID 48 (K): CA 54.550 54.550 54.807 -0.257 RESID 48 (K): CB 34.530 34.530 33.369 1.161 RESID 48 (K): H 7.980 7.980 7.909 0.071 RESID 49 (Q): N 122.410 122.410 125.581 -3.171 RESID 49 (Q): HA 4.560 4.560 4.619 -0.059 RESID 49 (Q): C 175.670 175.670 175.182 0.488 RESID 49 (Q): CA 55.740 55.740 56.329 -0.589 RESID 49 (Q): CB 29.000 29.000 29.468 -0.468 RESID 49 (Q): H 8.600 8.600 8.574 0.026 RESID 50 (L): N 125.520 125.520 124.641 0.879 RESID 50 (L): HA 4.090 4.090 4.346 -0.256 RESID 50 (L): C 176.660 176.660 175.645 1.015 RESID 50 (L): CA 54.240 54.240 53.655 0.585 RESID 50 (L): CB 41.570 41.570 43.130 -1.560 RESID 50 (L): H 8.530 8.530 8.665 -0.135 RESID 51 (E): N 122.940 122.940 122.919 0.021 RESID 51 (E): HA 4.488 4.488 4.660 -0.172 RESID 51 (E): C 175.870 175.870 176.293 -0.423 RESID 51 (E): CA 55.960 55.960 54.966 0.994 RESID 51 (E): CB 31.570 31.570 33.439 -1.869 RESID 51 (E): H 8.400 8.400 8.513 -0.113 RESID 52 (D): N 120.030 120.030 124.893 -4.863 RESID 52 (D): HA 4.359 4.359 4.555 -0.196 RESID 52 (D): C 177.330 177.330 177.908 -0.578 RESID 52 (D): CA 56.960 56.960 57.496 -0.536 RESID 52 (D): CB 40.850 40.850 40.749 0.101 RESID 52 (D): H 8.160 8.160 8.777 -0.617 RESID 53 (G): N 106.660 106.660 105.473 1.187 RESID 53 (G): C 174.870 174.870 174.485 0.385 RESID 53 (G): CA 45.170 45.170 45.011 0.159 RESID 53 (G): H 9.390 9.390 8.394 0.996 RESID 54 (R): N 119.050 119.050 119.863 -0.813 RESID 54 (R): HA 4.695 4.695 4.676 0.019 RESID 54 (R): C 175.350 175.350 175.590 -0.240 RESID 54 (R): CA 54.390 54.390 54.669 -0.279 RESID 54 (R): CB 32.650 32.650 32.507 0.143 RESID 54 (R): H 7.460 7.460 7.333 0.127 RESID 55 (T): N 108.400 108.400 111.269 -2.869 RESID 55 (T): HA 5.240 5.240 5.094 0.146 RESID 55 (T): C 176.560 176.560 176.162 0.398 RESID 55 (T): CA 59.690 59.690 59.425 0.265 RESID 55 (T): CB 72.260 72.260 71.927 0.333 RESID 55 (T): H 8.730 8.730 8.622 0.108 RESID 56 (L): N 117.920 117.920 121.302 -3.382 RESID 56 (L): HA 4.060 4.060 4.078 -0.018 RESID 56 (L): C 180.810 180.810 178.854 1.956 RESID 56 (L): CA 58.710 58.710 58.470 0.240 RESID 56 (L): CB 40.370 40.370 41.531 -1.161 RESID 56 (L): H 8.140 8.140 8.460 -0.320 RESID 57 (S): N 113.330 113.330 114.940 -1.610 RESID 57 (S): HA 4.370 4.370 4.091 0.279 RESID 57 (S): C 178.310 178.310 176.943 1.367 RESID 57 (S): CA 61.080 61.080 62.011 -0.931 RESID 57 (S): CB 62.530 62.530 62.795 -0.265 RESID 57 (S): H 8.470 8.470 8.004 0.466 RESID 58 (D): N 124.190 124.190 122.959 1.231 RESID 58 (D): HA 4.296 4.296 4.270 0.026 RESID 58 (D): C 177.400 177.400 178.303 -0.903 RESID 58 (D): CA 57.180 57.180 56.758 0.422 RESID 58 (D): CB 40.100 40.100 39.977 0.123 RESID 58 (D): H 7.930 7.930 7.708 0.222 RESID 59 (Y): N 115.510 115.510 116.805 -1.295 RESID 59 (Y): HA 4.670 4.670 4.462 0.208 RESID 59 (Y): C 174.700 174.700 175.149 -0.449 RESID 59 (Y): CA 58.250 58.250 58.416 -0.166 RESID 59 (Y): CB 40.070 40.070 38.027 2.043 RESID 59 (Y): H 7.250 7.250 7.480 -0.230 RESID 60 (N): N 115.900 115.900 115.069 0.831 RESID 60 (N): HA 4.355 4.355 4.345 0.010 RESID 60 (N): C 174.340 174.340 174.274 0.066 RESID 60 (N): CA 54.120 54.120 53.831 0.289 RESID 60 (N): CB 37.410 37.410 36.321 1.089 RESID 60 (N): H 8.150 8.150 8.255 -0.105 RESID 61 (I): N 118.600 118.600 120.302 -1.702 RESID 61 (I): HA 3.393 3.393 3.789 -0.396 RESID 61 (I): C 174.610 174.610 175.635 -1.025 RESID 61 (I): CA 62.420 62.420 61.242 1.178 RESID 61 (I): CB 36.740 36.740 37.418 -0.678 RESID 61 (I): H 7.250 7.250 8.123 -0.873 RESID 62 (Q): N 124.740 124.740 127.717 -2.977 RESID 62 (Q): HA 4.506 4.506 4.389 0.117 RESID 62 (Q): C 175.970 175.970 175.932 0.038 RESID 62 (Q): CA 53.660 53.660 54.471 -0.811 RESID 62 (Q): CB 31.650 31.650 29.920 1.730 RESID 62 (Q): H 7.610 7.610 8.170 -0.560 RESID 63 (K): N 120.300 120.300 122.117 -1.817 RESID 63 (K): HA 4.001 4.001 3.791 0.210 RESID 63 (K): C 175.810 175.810 176.401 -0.591 RESID 63 (K): CA 57.790 57.790 57.959 -0.168 RESID 63 (K): CB 32.650 32.650 31.454 1.196 RESID 63 (K): H 8.490 8.490 8.662 -0.172 RESID 64 (E): N 113.950 113.950 117.066 -3.116 RESID 64 (E): HA 3.465 3.465 3.612 -0.147 RESID 64 (E): C 175.250 175.250 175.254 -0.004 RESID 64 (E): CA 57.890 57.890 58.013 -0.123 RESID 64 (E): CB 25.900 25.900 28.473 -2.572 RESID 64 (E): H 9.280 9.280 8.666 0.614 RESID 65 (S): N 114.730 114.730 116.572 -1.842 RESID 65 (S): HA 4.640 4.640 4.413 0.227 RESID 65 (S): C 172.160 172.160 174.186 -2.026 RESID 65 (S): CA 60.890 60.890 60.396 0.494 RESID 65 (S): CB 64.910 64.910 63.362 1.548 RESID 65 (S): H 7.670 7.670 7.527 0.143 RESID 66 (T): N 117.110 117.110 122.261 -5.151 RESID 66 (T): HA 5.270 5.270 4.662 0.608 RESID 66 (T): C 173.950 173.950 174.227 -0.277 RESID 66 (T): CA 62.340 62.340 63.175 -0.835 RESID 66 (T): CB 70.080 70.080 69.454 0.626 RESID 66 (T): H 8.730 8.730 8.385 0.345 RESID 67 (L): N 127.110 127.110 127.201 -0.091 RESID 67 (L): HA 5.060 5.060 4.987 0.073 RESID 67 (L): C 175.770 175.770 175.296 0.474 RESID 67 (L): CA 53.900 53.900 53.924 -0.024 RESID 67 (L): CB 44.260 44.260 45.655 -1.395 RESID 67 (L): H 9.410 9.410 9.043 0.367 RESID 68 (H): N 118.380 118.380 122.048 -3.668 RESID 68 (H): HA 5.240 5.240 5.030 0.210 RESID 68 (H): C 173.150 173.150 174.755 -1.605 RESID 68 (H): CA 55.000 55.000 54.610 0.390 RESID 68 (H): CB 30.530 30.530 29.706 0.825 RESID 68 (H): H 9.230 9.230 8.570 0.660 RESID 69 (L): N 124.460 124.460 126.556 -2.096 RESID 69 (L): HA 5.190 5.190 4.349 0.841 RESID 69 (L): C 175.270 175.270 175.335 -0.065 RESID 69 (L): CA 53.890 53.890 55.751 -1.861 RESID 69 (L): CB 44.380 44.380 42.742 1.638 RESID 69 (L): H 8.340 8.340 7.937 0.403 RESID 70 (V): N 126.940 126.940 121.400 5.540 RESID 70 (V): HA 4.350 4.350 4.553 -0.203 RESID 70 (V): C 174.000 174.000 175.230 -1.230 RESID 70 (V): CA 60.800 60.800 59.419 1.381 RESID 70 (V): CB 34.910 34.910 34.967 -0.057 RESID 70 (V): H 9.200 9.200 8.676 0.524 RESID 71 (L): N 123.130 123.130 121.777 1.353 RESID 71 (L): HA 5.060 5.060 4.585 0.475 RESID 71 (L): C 177.830 177.830 178.143 -0.313 RESID 71 (L): CA 53.940 53.940 55.607 -1.667 RESID 71 (L): CB 42.850 42.850 41.716 1.134 RESID 71 (L): H 8.120 8.120 8.542 -0.422 RESID 72 (R): N 123.490 123.490 122.316 1.174 RESID 72 (R): HA 4.301 4.301 4.470 -0.169 RESID 72 (R): C 175.350 175.350 176.365 -1.015 RESID 72 (R): CA 55.610 55.610 55.531 0.079 RESID 72 (R): CB 31.350 31.350 28.540 2.810 RESID 72 (R): H 8.580 8.580 8.413 0.167 N HA C CA CB H RESID 3 (I): -0.469 -0.056 -1.218 0.367 0.698 0.343 RESID 4 (F): -2.154 0.354 0.394 0.026 -0.359 0.286 RESID 5 (V): -0.880 0.064 -0.119 -0.398 0.758 0.197 RESID 6 (K): -1.764 0.227 0.923 -0.342 -0.158 -0.392 RESID 7 (T): -1.052 0.043 0.315 0.826 -0.902 0.811 RESID 8 (L): 0.144 0.235 1.227 0.350 0.662 0.093 RESID 9 (T): -3.260 0.071 0.022 -0.456 -0.081 -0.064 RESID 10 (G): -2.080 ----- 0.170 0.766 ----- 0.166 RESID 11 (K): -1.070 -0.029 0.433 0.117 0.120 -0.330 RESID 12 (T): -1.478 0.225 -0.104 0.023 0.391 0.243 RESID 13 (I): -1.912 0.158 0.170 -0.708 2.181 0.102 RESID 14 (T): -2.841 0.279 -0.052 -1.095 -0.022 0.068 RESID 15 (L): -2.974 -0.021 -0.125 -0.588 1.213 0.119 RESID 16 (E): -1.305 0.191 -0.168 -0.784 -0.670 -0.456 RESID 17 (V): -2.820 0.142 -0.216 -1.200 0.666 -0.040 RESID 18 (E): 1.030 0.276 1.193 -0.674 -1.201 0.305 RESID 19 (P): ----- -0.087 -2.027 -0.072 -0.170 ----- RESID 20 (S): -3.726 -0.076 0.497 0.194 0.080 -0.804 RESID 21 (D): -1.650 0.084 0.552 0.065 -0.861 0.452 RESID 22 (T): -3.558 0.186 0.827 -1.034 0.991 -0.466 RESID 23 (I): -1.381 -0.193 1.357 -0.018 -2.130 0.009 RESID 24 (E): -0.704 0.101 -0.024 -0.143 -1.046 1.644 RESID 25 (N): 3.593 -0.039 0.315 0.240 -0.020 -0.292 RESID 26 (V): 1.489 -0.161 0.020 1.110 -0.538 -0.437 RESID 27 (K): -0.858 0.428 1.362 -0.266 1.622 0.632 RESID 28 (A): 2.205 0.098 1.331 0.226 -0.631 0.069 RESID 29 (K): 0.194 0.233 1.116 0.419 1.019 0.337 RESID 30 (I): 0.919 -0.059 0.996 0.364 -0.998 -0.150 RESID 31 (Q): 4.157 -0.104 0.387 0.669 -0.600 0.585 RESID 32 (D): 0.561 -0.051 -0.349 0.318 -0.171 -0.079 RESID 33 (K): -2.199 -0.032 -0.301 0.059 0.236 0.139 RESID 34 (E): -1.592 0.187 0.241 -0.794 1.537 0.636 RESID 35 (G): 0.121 ----- -0.598 0.714 ----- 0.426 RESID 36 (I): -2.293 0.026 -0.686 0.870 3.136 -1.602 RESID 37 (P): ----- -0.255 1.173 0.843 0.280 ----- RESID 38 (P): ----- -0.129 -0.380 0.577 1.012 ----- RESID 39 (D): -4.728 0.151 -1.119 -1.718 -0.927 -0.286 RESID 40 (Q): -0.496 0.259 -0.859 -1.009 0.984 -0.090 RESID 41 (Q): -2.061 -0.318 1.547 0.499 2.803 -0.120 RESID 42 (R): -3.533 -0.020 0.059 -0.268 -0.899 0.065 RESID 43 (L): -1.885 ----- 0.627 -0.606 0.323 0.474 RESID 44 (I): 0.994 0.286 1.692 -1.046 -0.078 0.585 RESID 45 (F): -1.771 0.021 0.245 0.693 0.435 0.595 RESID 46 (A): 4.147 0.071 -0.520 0.015 0.383 -0.208 RESID 47 (G): -2.280 ----- -0.642 0.157 ----- -0.360 RESID 48 (K): -1.534 0.069 -0.790 -0.257 1.161 0.071 RESID 49 (Q): -3.171 -0.059 0.488 -0.589 -0.468 0.026 RESID 50 (L): 0.879 -0.256 1.015 0.585 -1.560 -0.135 RESID 51 (E): 0.021 -0.172 -0.423 0.994 -1.869 -0.113 RESID 52 (D): -4.863 -0.196 -0.578 -0.536 0.101 -0.617 RESID 53 (G): 1.187 ----- 0.385 0.159 ----- 0.996 RESID 54 (R): -0.813 0.019 -0.240 -0.279 0.143 0.127 RESID 55 (T): -2.869 0.146 0.398 0.265 0.333 0.108 RESID 56 (L): -3.382 -0.018 1.956 0.240 -1.161 -0.320 RESID 57 (S): -1.610 0.279 1.367 -0.931 -0.265 0.466 RESID 58 (D): 1.231 0.026 -0.903 0.422 0.123 0.222 RESID 59 (Y): -1.295 0.208 -0.449 -0.166 2.043 -0.230 RESID 60 (N): 0.831 0.010 0.066 0.289 1.089 -0.105 RESID 61 (I): -1.702 -0.396 -1.025 1.178 -0.678 -0.873 RESID 62 (Q): -2.977 0.117 0.038 -0.811 1.730 -0.560 RESID 63 (K): -1.817 0.210 -0.591 -0.168 1.196 -0.172 RESID 64 (E): -3.116 -0.147 -0.004 -0.123 -2.572 0.614 RESID 65 (S): -1.842 0.227 -2.026 0.494 1.548 0.143 RESID 66 (T): -5.151 0.608 -0.277 -0.835 0.626 0.345 RESID 67 (L): -0.091 0.073 0.474 -0.024 -1.395 0.367 RESID 68 (H): -3.668 0.210 -1.605 0.390 0.825 0.660 RESID 69 (L): -2.096 0.841 -0.065 -1.861 1.638 0.403 RESID 70 (V): 5.540 -0.203 -1.230 1.381 -0.057 0.524 RESID 71 (L): 1.353 0.475 -0.313 -1.667 1.134 -0.422 RESID 72 (R): 1.174 -0.169 -1.015 0.079 2.810 0.167 DATA CS_STAT_INFO N RMS: 2.382 ppm Count: 68 Average Difference: 1.024 +/- 2.167 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 74 Average Difference: -0.095 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 71 Average Difference: -0.061 +/- 0.849 ppm DATA CS_STAT_INFO CA RMS: 0.702 ppm Count: 71 Average Difference: 0.078 +/- 0.703 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 67 Average Difference: -0.258 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 68 Average Difference: -0.075 +/- 0.477 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 127.683 -4.463 RESID 2 (Q): HA 5.249 5.249 5.101 0.148 RESID 2 (Q): C 175.920 175.920 174.453 1.467 RESID 2 (Q): CA 55.080 55.080 55.304 -0.224 RESID 2 (Q): CB 30.760 30.760 30.395 0.365 RESID 2 (Q): H 8.900 8.900 8.565 0.335 RESID 3 (I): N 115.340 115.340 117.675 -2.335 RESID 3 (I): HA 4.213 4.213 4.277 -0.064 RESID 3 (I): C 172.450 172.450 173.323 -0.873 RESID 3 (I): CA 59.570 59.570 59.605 -0.035 RESID 3 (I): CB 42.210 42.210 41.972 0.238 RESID 3 (I): H 8.320 8.320 8.115 0.205 RESID 4 (F): N 118.110 118.110 120.778 -2.668 RESID 4 (F): HA 5.630 5.630 5.356 0.274 RESID 4 (F): C 175.320 175.320 175.099 0.221 RESID 4 (F): CA 55.210 55.210 55.612 -0.402 RESID 4 (F): CB 41.480 41.480 41.964 -0.484 RESID 4 (F): H 8.610 8.610 8.616 -0.006 RESID 5 (V): N 121.000 121.000 123.677 -2.677 RESID 5 (V): HA 4.725 4.725 4.814 -0.089 RESID 5 (V): C 174.870 174.870 174.946 -0.076 RESID 5 (V): CA 60.620 60.620 61.218 -0.598 RESID 5 (V): CB 34.230 34.230 33.491 0.739 RESID 5 (V): H 9.300 9.300 8.366 0.934 RESID 6 (K): N 127.520 127.520 128.508 -0.988 RESID 6 (K): HA 5.367 5.367 4.911 0.456 RESID 6 (K): C 177.140 177.140 175.944 1.196 RESID 6 (K): CA 54.520 54.520 54.864 -0.344 RESID 6 (K): CB 35.050 35.050 35.521 -0.471 RESID 6 (K): H 8.820 8.820 8.925 -0.105 RESID 7 (T): N 115.400 115.400 117.088 -1.688 RESID 7 (T): HA 4.970 4.970 4.830 0.140 RESID 7 (T): C 176.910 176.910 176.037 0.873 RESID 7 (T): CA 60.470 60.470 60.346 0.124 RESID 7 (T): CB 70.630 70.630 70.812 -0.182 RESID 7 (T): H 8.730 8.730 8.312 0.418 RESID 8 (L): N 121.330 121.330 125.791 -4.461 RESID 8 (L): HA 4.310 4.310 3.858 0.452 RESID 8 (L): C 178.800 178.800 177.408 1.392 RESID 8 (L): CA 57.580 57.580 58.241 -0.661 RESID 8 (L): CB 41.970 41.970 42.109 -0.139 RESID 8 (L): H 9.100 9.100 9.304 -0.204 RESID 9 (T): N 105.590 105.590 107.843 -2.253 RESID 9 (T): HA 4.428 4.428 4.275 0.153 RESID 9 (T): C 175.520 175.520 175.812 -0.292 RESID 9 (T): CA 61.400 61.400 62.822 -1.422 RESID 9 (T): CB 69.140 69.140 70.048 -0.908 RESID 9 (T): H 7.630 7.630 8.004 -0.374 RESID 10 (G): N 108.890 108.890 110.646 -1.756 RESID 10 (G): C 174.070 174.070 173.004 1.066 RESID 10 (G): CA 45.460 45.460 44.762 0.698 RESID 10 (G): H 7.810 7.810 7.951 -0.141 RESID 11 (K): N 121.600 121.600 122.716 -1.116 RESID 11 (K): HA 4.361 4.361 4.412 -0.051 RESID 11 (K): C 175.940 175.940 175.595 0.345 RESID 11 (K): CA 56.280 56.280 56.419 -0.140 RESID 11 (K): CB 33.200 33.200 33.506 -0.306 RESID 11 (K): H 7.280 7.280 7.696 -0.416 RESID 12 (T): N 120.440 120.440 119.694 0.746 RESID 12 (T): HA 5.046 5.046 4.488 0.558 RESID 12 (T): C 174.320 174.320 174.149 0.171 RESID 12 (T): CA 62.390 62.390 62.090 0.300 RESID 12 (T): CB 69.910 69.910 69.989 -0.079 RESID 12 (T): H 8.650 8.650 8.270 0.380 RESID 13 (I): N 127.110 127.110 124.124 2.986 RESID 13 (I): HA 4.544 4.544 4.443 0.101 RESID 13 (I): C 175.220 175.220 174.572 0.648 RESID 13 (I): CA 59.980 59.980 60.739 -0.759 RESID 13 (I): CB 40.950 40.950 40.919 0.032 RESID 13 (I): H 9.450 9.450 8.221 1.229 RESID 14 (T): N 121.520 121.520 123.552 -2.032 RESID 14 (T): HA 4.964 4.964 4.733 0.231 RESID 14 (T): C 173.790 173.790 173.432 0.358 RESID 14 (T): CA 61.940 61.940 62.432 -0.492 RESID 14 (T): CB 69.650 69.650 69.032 0.618 RESID 14 (T): H 8.710 8.710 8.646 0.064 RESID 15 (L): N 124.800 124.800 128.148 -3.348 RESID 15 (L): HA 4.780 4.780 4.710 0.070 RESID 15 (L): C 174.670 174.670 175.312 -0.642 RESID 15 (L): CA 52.830 52.830 53.872 -1.042 RESID 15 (L): CB 47.070 47.070 44.101 2.969 RESID 15 (L): H 8.710 8.710 8.020 0.690 RESID 16 (E): N 122.160 122.160 123.825 -1.665 RESID 16 (E): HA 4.917 4.917 4.549 0.368 RESID 16 (E): C 175.860 175.860 175.588 0.272 RESID 16 (E): CA 54.820 54.820 55.053 -0.233 RESID 16 (E): CB 29.450 29.450 30.091 -0.641 RESID 16 (E): H 8.140 8.140 8.642 -0.502 RESID 17 (V): N 117.210 117.210 118.751 -1.541 RESID 17 (V): HA 4.714 4.714 4.571 0.143 RESID 17 (V): C 174.160 174.160 174.500 -0.340 RESID 17 (V): CA 58.430 58.430 59.236 -0.806 RESID 17 (V): CB 36.400 36.400 34.752 1.647 RESID 17 (V): H 8.900 8.900 8.584 0.316 RESID 18 (E): N 118.990 118.990 120.814 -1.824 RESID 18 (E): HA 5.079 5.079 4.875 0.204 RESID 18 (E): C 176.160 176.160 175.488 0.672 RESID 18 (E): CA 52.720 52.720 52.860 -0.140 RESID 18 (E): CB 30.310 30.310 31.559 -1.249 RESID 18 (E): H 8.640 8.640 8.482 0.158 RESID 19 (P): HA 4.141 4.141 4.120 0.021 RESID 19 (P): C 175.310 175.310 178.391 -3.081 RESID 19 (P): CA 65.470 65.470 66.057 -0.587 RESID 19 (P): CB 31.950 31.950 31.945 0.006 RESID 20 (S): N 103.400 103.400 109.737 -6.337 RESID 20 (S): HA 4.370 4.370 4.279 0.091 RESID 20 (S): C 174.660 174.660 174.906 -0.246 RESID 20 (S): CA 57.400 57.400 59.415 -2.015 RESID 20 (S): CB 63.370 63.370 62.781 0.589 RESID 20 (S): H 7.040 7.040 7.999 -0.959 RESID 21 (D): N 123.480 123.480 124.112 -0.632 RESID 21 (D): HA 4.695 4.695 4.675 0.020 RESID 21 (D): C 176.360 176.360 175.695 0.665 RESID 21 (D): CA 55.700 55.700 55.574 0.126 RESID 21 (D): CB 40.800 40.800 41.794 -0.994 RESID 21 (D): H 8.030 8.030 7.884 0.146 RESID 22 (T): N 108.800 108.800 113.876 -5.076 RESID 22 (T): HA 4.920 4.920 4.544 0.376 RESID 22 (T): C 176.750 176.750 176.025 0.725 RESID 22 (T): CA 59.690 59.690 61.440 -1.750 RESID 22 (T): CB 71.200 71.200 70.335 0.865 RESID 22 (T): H 7.900 7.900 8.195 -0.295 RESID 23 (I): N 121.190 121.190 123.530 -2.340 RESID 23 (I): HA 3.657 3.657 3.768 -0.111 RESID 23 (I): C 179.040 179.040 177.614 1.426 RESID 23 (I): CA 62.260 62.260 62.032 0.228 RESID 23 (I): CB 34.350 34.350 36.114 -1.764 RESID 23 (I): H 8.560 8.560 8.717 -0.157 RESID 24 (E): N 120.830 120.830 120.794 0.036 RESID 24 (E): HA 3.917 3.917 3.800 0.117 RESID 24 (E): C 178.640 178.640 178.580 0.060 RESID 24 (E): CA 60.220 60.220 60.449 -0.229 RESID 24 (E): CB 28.280 28.280 29.340 -1.060 RESID 24 (E): H 9.760 9.760 8.916 0.844 RESID 25 (N): N 120.570 120.570 117.647 2.923 RESID 25 (N): HA 4.525 4.525 4.493 0.032 RESID 25 (N): C 178.380 178.380 178.109 0.271 RESID 25 (N): CA 56.060 56.060 55.872 0.188 RESID 25 (N): CB 38.450 38.450 38.413 0.037 RESID 25 (N): H 7.920 7.920 7.542 0.378 RESID 26 (V): N 121.710 121.710 120.813 0.897 RESID 26 (V): HA 3.397 3.397 3.542 -0.145 RESID 26 (V): C 177.950 177.950 177.996 -0.046 RESID 26 (V): CA 67.660 67.660 67.017 0.643 RESID 26 (V): CB 30.840 30.840 31.647 -0.807 RESID 26 (V): H 8.070 8.070 8.123 -0.053 RESID 27 (K): N 118.860 118.860 119.722 -0.862 RESID 27 (K): HA 4.580 4.580 4.166 0.414 RESID 27 (K): C 180.550 180.550 179.086 1.464 RESID 27 (K): CA 59.250 59.250 59.495 -0.245 RESID 27 (K): CB 33.730 33.730 32.216 1.514 RESID 27 (K): H 8.560 8.560 8.476 0.084 RESID 28 (A): N 123.440 123.440 121.334 2.106 RESID 28 (A): HA 4.160 4.160 4.101 0.059 RESID 28 (A): C 180.300 180.300 178.910 1.390 RESID 28 (A): CA 55.370 55.370 54.890 0.480 RESID 28 (A): CB 17.710 17.710 18.437 -0.727 RESID 28 (A): H 8.060 8.060 8.636 -0.576 RESID 29 (K): N 119.940 119.940 120.406 -0.466 RESID 29 (K): HA 4.207 4.207 3.982 0.225 RESID 29 (K): C 180.320 180.320 179.080 1.240 RESID 29 (K): CA 59.650 59.650 59.544 0.106 RESID 29 (K): CB 33.290 33.290 32.205 1.085 RESID 29 (K): H 7.850 7.850 7.340 0.510 RESID 30 (I): N 121.080 121.080 118.964 2.116 RESID 30 (I): HA 3.507 3.507 3.656 -0.149 RESID 30 (I): C 178.310 178.310 177.510 0.800 RESID 30 (I): CA 66.150 66.150 65.374 0.776 RESID 30 (I): CB 36.800 36.800 36.979 -0.179 RESID 30 (I): H 8.280 8.280 8.509 -0.229 RESID 31 (Q): N 123.490 123.490 119.455 4.035 RESID 31 (Q): HA 3.829 3.829 3.927 -0.098 RESID 31 (Q): C 178.890 178.890 178.505 0.385 RESID 31 (Q): CA 60.000 60.000 59.111 0.889 RESID 31 (Q): CB 27.720 27.720 28.314 -0.594 RESID 31 (Q): H 8.580 8.580 7.785 0.795 RESID 32 (D): N 119.360 119.360 120.208 -0.848 RESID 32 (D): HA 4.354 4.354 4.379 -0.025 RESID 32 (D): C 177.250 177.250 177.915 -0.665 RESID 32 (D): CA 57.190 57.190 57.050 0.140 RESID 32 (D): CB 40.580 40.580 40.826 -0.246 RESID 32 (D): H 8.010 8.010 8.362 -0.352 RESID 33 (K): N 115.130 115.130 117.836 -2.706 RESID 33 (K): HA 4.337 4.337 4.322 0.015 RESID 33 (K): C 177.870 177.870 178.677 -0.807 RESID 33 (K): CA 58.050 58.050 58.222 -0.173 RESID 33 (K): CB 34.170 34.170 33.675 0.495 RESID 33 (K): H 7.430 7.430 7.448 -0.018 RESID 34 (E): N 113.870 113.870 115.893 -2.023 RESID 34 (E): HA 4.625 4.625 4.425 0.200 RESID 34 (E): C 177.840 177.840 177.431 0.409 RESID 34 (E): CA 55.170 55.170 55.833 -0.663 RESID 34 (E): CB 32.660 32.660 30.820 1.840 RESID 34 (E): H 8.740 8.740 8.199 0.541 RESID 35 (G): N 108.650 108.650 108.858 -0.208 RESID 35 (G): C 173.960 173.960 174.314 -0.354 RESID 35 (G): CA 46.080 46.080 45.782 0.298 RESID 35 (G): H 8.530 8.530 8.020 0.510 RESID 36 (I): N 119.880 119.880 121.417 -1.537 RESID 36 (I): HA 4.445 4.445 4.351 0.094 RESID 36 (I): C 173.590 173.590 174.531 -0.941 RESID 36 (I): CA 57.750 57.750 57.042 0.708 RESID 36 (I): CB 40.580 40.580 36.990 3.590 RESID 36 (I): H 6.150 6.150 7.783 -1.633 RESID 37 (P): HA 4.634 4.634 4.794 -0.160 RESID 37 (P): C 176.940 176.940 176.200 0.740 RESID 37 (P): CA 61.660 61.660 61.087 0.573 RESID 37 (P): CB 31.850 31.850 31.210 0.640 RESID 38 (P): HA 4.117 4.117 4.141 -0.024 RESID 38 (P): C 178.320 178.320 177.927 0.393 RESID 38 (P): CA 66.260 66.260 65.791 0.469 RESID 38 (P): CB 32.890 32.890 31.849 1.042 RESID 39 (D): N 113.380 113.380 115.161 -1.781 RESID 39 (D): HA 4.430 4.430 4.266 0.164 RESID 39 (D): C 177.090 177.090 177.110 -0.020 RESID 39 (D): CA 55.640 55.640 56.468 -0.828 RESID 39 (D): CB 39.540 39.540 40.318 -0.778 RESID 39 (D): H 8.550 8.550 8.633 -0.083 RESID 40 (Q): N 116.780 116.780 115.712 1.068 RESID 40 (Q): HA 4.464 4.464 4.215 0.249 RESID 40 (Q): C 175.380 175.380 176.051 -0.671 RESID 40 (Q): CA 55.640 55.640 56.528 -0.888 RESID 40 (Q): CB 30.140 30.140 29.505 0.635 RESID 40 (Q): H 7.820 7.820 7.614 0.206 RESID 41 (Q): N 117.720 117.720 119.216 -1.496 RESID 41 (Q): HA 4.244 4.244 4.773 -0.529 RESID 41 (Q): C 176.300 176.300 175.579 0.721 RESID 41 (Q): CA 56.470 56.470 56.049 0.421 RESID 41 (Q): CB 31.650 31.650 30.011 1.639 RESID 41 (Q): H 7.480 7.480 7.366 0.114 RESID 42 (R): N 122.680 122.680 122.994 -0.314 RESID 42 (R): HA 4.500 4.500 4.690 -0.190 RESID 42 (R): C 174.050 174.050 174.215 -0.165 RESID 42 (R): CA 55.050 55.050 55.133 -0.083 RESID 42 (R): CB 31.750 31.750 34.571 -2.821 RESID 42 (R): H 8.530 8.530 8.626 -0.096 RESID 43 (L): N 124.040 124.040 124.585 -0.545 RESID 43 (L): C 175.290 175.290 175.612 -0.322 RESID 43 (L): CA 52.980 52.980 53.812 -0.832 RESID 43 (L): CB 45.790 45.790 43.038 2.752 RESID 43 (L): H 8.820 8.820 8.842 -0.022 RESID 44 (I): N 121.920 121.920 123.247 -1.327 RESID 44 (I): HA 4.992 4.992 5.014 -0.022 RESID 44 (I): C 176.060 176.060 175.120 0.940 RESID 44 (I): CA 58.980 58.980 59.786 -0.806 RESID 44 (I): CB 41.420 41.420 39.069 2.352 RESID 44 (I): H 9.030 9.030 8.768 0.262 RESID 45 (F): N 125.390 125.390 127.769 -2.379 RESID 45 (F): HA 5.045 5.045 4.862 0.183 RESID 45 (F): C 174.470 174.470 173.865 0.605 RESID 45 (F): CA 57.020 57.020 57.438 -0.418 RESID 45 (F): CB 43.760 43.760 42.569 1.191 RESID 45 (F): H 8.830 8.830 9.082 -0.252 RESID 46 (A): N 132.200 132.200 130.191 2.009 RESID 46 (A): HA 3.690 3.690 3.683 0.007 RESID 46 (A): C 177.290 177.290 177.783 -0.493 RESID 46 (A): CA 52.540 52.540 52.593 -0.053 RESID 46 (A): CB 16.570 16.570 16.640 -0.070 RESID 46 (A): H 8.810 8.810 8.510 0.300 RESID 47 (G): N 102.340 102.340 104.121 -1.781 RESID 47 (G): C 173.810 173.810 174.398 -0.588 RESID 47 (G): CA 45.350 45.350 45.630 -0.280 RESID 47 (G): H 8.130 8.130 8.528 -0.398 RESID 48 (K): N 121.570 121.570 120.250 1.320 RESID 48 (K): HA 4.622 4.622 4.609 0.013 RESID 48 (K): C 174.700 174.700 175.428 -0.728 RESID 48 (K): CA 54.550 54.550 55.058 -0.508 RESID 48 (K): CB 34.530 34.530 34.707 -0.177 RESID 48 (K): H 7.980 7.980 7.708 0.272 RESID 49 (Q): N 122.410 122.410 121.573 0.837 RESID 49 (Q): HA 4.560 4.560 4.718 -0.158 RESID 49 (Q): C 175.670 175.670 175.271 0.399 RESID 49 (Q): CA 55.740 55.740 55.673 0.067 RESID 49 (Q): CB 29.000 29.000 29.989 -0.989 RESID 49 (Q): H 8.600 8.600 8.544 0.056 RESID 50 (L): N 125.520 125.520 124.172 1.348 RESID 50 (L): HA 4.090 4.090 4.286 -0.196 RESID 50 (L): C 176.660 176.660 176.042 0.618 RESID 50 (L): CA 54.240 54.240 53.888 0.352 RESID 50 (L): CB 41.570 41.570 43.029 -1.459 RESID 50 (L): H 8.530 8.530 8.132 0.398 RESID 51 (E): N 122.940 122.940 124.339 -1.399 RESID 51 (E): HA 4.488 4.488 4.447 0.041 RESID 51 (E): C 175.870 175.870 176.791 -0.921 RESID 51 (E): CA 55.960 55.960 55.365 0.595 RESID 51 (E): CB 31.570 31.570 31.710 -0.140 RESID 51 (E): H 8.400 8.400 8.417 -0.017 RESID 52 (D): N 120.030 120.030 126.948 -6.918 RESID 52 (D): HA 4.359 4.359 4.451 -0.092 RESID 52 (D): C 177.330 177.330 178.058 -0.728 RESID 52 (D): CA 56.960 56.960 57.398 -0.438 RESID 52 (D): CB 40.850 40.850 40.584 0.266 RESID 52 (D): H 8.160 8.160 8.883 -0.723 RESID 53 (G): N 106.660 106.660 105.964 0.696 RESID 53 (G): C 174.870 174.870 174.395 0.475 RESID 53 (G): CA 45.170 45.170 45.044 0.126 RESID 53 (G): H 9.390 9.390 8.510 0.880 RESID 54 (R): N 119.050 119.050 120.966 -1.916 RESID 54 (R): HA 4.695 4.695 4.669 0.026 RESID 54 (R): C 175.350 175.350 175.351 -0.001 RESID 54 (R): CA 54.390 54.390 54.750 -0.360 RESID 54 (R): CB 32.650 32.650 32.080 0.570 RESID 54 (R): H 7.460 7.460 7.655 -0.195 RESID 55 (T): N 108.400 108.400 114.247 -5.847 RESID 55 (T): HA 5.240 5.240 4.705 0.535 RESID 55 (T): C 176.560 176.560 176.142 0.418 RESID 55 (T): CA 59.690 59.690 61.782 -2.092 RESID 55 (T): CB 72.260 72.260 70.263 1.997 RESID 55 (T): H 8.730 8.730 8.130 0.600 RESID 56 (L): N 117.920 117.920 121.793 -3.873 RESID 56 (L): HA 4.060 4.060 4.017 0.043 RESID 56 (L): C 180.810 180.810 178.883 1.927 RESID 56 (L): CA 58.710 58.710 58.510 0.200 RESID 56 (L): CB 40.370 40.370 41.327 -0.957 RESID 56 (L): H 8.140 8.140 8.623 -0.483 RESID 57 (S): N 113.330 113.330 113.652 -0.322 RESID 57 (S): HA 4.370 4.370 4.047 0.323 RESID 57 (S): C 178.310 178.310 176.532 1.778 RESID 57 (S): CA 61.080 61.080 62.134 -1.054 RESID 57 (S): CB 62.530 62.530 62.591 -0.061 RESID 57 (S): H 8.470 8.470 7.996 0.474 RESID 58 (D): N 124.190 124.190 121.645 2.545 RESID 58 (D): HA 4.296 4.296 4.292 0.004 RESID 58 (D): C 177.400 177.400 177.119 0.281 RESID 58 (D): CA 57.180 57.180 56.383 0.797 RESID 58 (D): CB 40.100 40.100 40.499 -0.399 RESID 58 (D): H 7.930 7.930 7.682 0.248 RESID 59 (Y): N 115.510 115.510 115.759 -0.249 RESID 59 (Y): HA 4.670 4.670 4.626 0.044 RESID 59 (Y): C 174.700 174.700 174.886 -0.186 RESID 59 (Y): CA 58.250 58.250 57.960 0.290 RESID 59 (Y): CB 40.070 40.070 38.568 1.502 RESID 59 (Y): H 7.250 7.250 7.339 -0.089 RESID 60 (N): N 115.900 115.900 116.869 -0.969 RESID 60 (N): HA 4.355 4.355 4.330 0.025 RESID 60 (N): C 174.340 174.340 174.772 -0.432 RESID 60 (N): CA 54.120 54.120 53.924 0.196 RESID 60 (N): CB 37.410 37.410 37.357 0.053 RESID 60 (N): H 8.150 8.150 7.580 0.570 RESID 61 (I): N 118.600 118.600 121.295 -2.695 RESID 61 (I): HA 3.393 3.393 3.759 -0.366 RESID 61 (I): C 174.610 174.610 174.991 -0.381 RESID 61 (I): CA 62.420 62.420 61.793 0.627 RESID 61 (I): CB 36.740 36.740 36.590 0.150 RESID 61 (I): H 7.250 7.250 7.722 -0.472 RESID 62 (Q): N 124.740 124.740 126.075 -1.335 RESID 62 (Q): HA 4.506 4.506 4.467 0.039 RESID 62 (Q): C 175.970 175.970 176.098 -0.128 RESID 62 (Q): CA 53.660 53.660 54.297 -0.637 RESID 62 (Q): CB 31.650 31.650 30.111 1.539 RESID 62 (Q): H 7.610 7.610 7.788 -0.178 RESID 63 (K): N 120.300 120.300 120.099 0.201 RESID 63 (K): HA 4.001 4.001 4.053 -0.052 RESID 63 (K): C 175.810 175.810 176.863 -1.053 RESID 63 (K): CA 57.790 57.790 57.836 -0.046 RESID 63 (K): CB 32.650 32.650 31.673 0.977 RESID 63 (K): H 8.490 8.490 8.649 -0.159 RESID 64 (E): N 113.950 113.950 120.126 -6.176 RESID 64 (E): HA 3.465 3.465 3.845 -0.380 RESID 64 (E): C 175.250 175.250 175.697 -0.447 RESID 64 (E): CA 57.890 57.890 57.662 0.228 RESID 64 (E): CB 25.900 25.900 28.545 -2.645 RESID 64 (E): H 9.280 9.280 9.068 0.212 RESID 65 (S): N 114.730 114.730 115.326 -0.596 RESID 65 (S): HA 4.640 4.640 4.510 0.130 RESID 65 (S): C 172.160 172.160 174.603 -2.443 RESID 65 (S): CA 60.890 60.890 60.393 0.497 RESID 65 (S): CB 64.910 64.910 63.770 1.140 RESID 65 (S): H 7.670 7.670 7.613 0.057 RESID 66 (T): N 117.110 117.110 123.074 -5.964 RESID 66 (T): HA 5.270 5.270 5.009 0.261 RESID 66 (T): C 173.950 173.950 174.463 -0.513 RESID 66 (T): CA 62.340 62.340 63.065 -0.725 RESID 66 (T): CB 70.080 70.080 69.559 0.521 RESID 66 (T): H 8.730 8.730 8.377 0.353 RESID 67 (L): N 127.110 127.110 127.751 -0.641 RESID 67 (L): HA 5.060 5.060 4.954 0.106 RESID 67 (L): C 175.770 175.770 175.555 0.215 RESID 67 (L): CA 53.900 53.900 53.296 0.604 RESID 67 (L): CB 44.260 44.260 45.082 -0.822 RESID 67 (L): H 9.410 9.410 8.879 0.531 RESID 68 (H): N 118.380 118.380 119.888 -1.508 RESID 68 (H): HA 5.240 5.240 5.162 0.078 RESID 68 (H): C 173.150 173.150 174.688 -1.538 RESID 68 (H): CA 55.000 55.000 54.541 0.459 RESID 68 (H): CB 30.530 30.530 30.413 0.117 RESID 68 (H): H 9.230 9.230 8.648 0.582 RESID 69 (L): N 124.460 124.460 129.255 -4.795 RESID 69 (L): HA 5.190 5.190 4.699 0.491 RESID 69 (L): C 175.270 175.270 175.091 0.179 RESID 69 (L): CA 53.890 53.890 55.190 -1.300 RESID 69 (L): CB 44.380 44.380 42.055 2.325 RESID 69 (L): H 8.340 8.340 7.995 0.345 RESID 70 (V): N 126.940 126.940 127.749 -0.809 RESID 70 (V): HA 4.350 4.350 4.327 0.023 RESID 70 (V): C 174.000 174.000 174.407 -0.407 RESID 70 (V): CA 60.800 60.800 61.247 -0.447 RESID 70 (V): CB 34.910 34.910 34.856 0.054 RESID 70 (V): H 9.200 9.200 9.003 0.197 RESID 71 (L): N 123.130 123.130 125.695 -2.565 RESID 71 (L): HA 5.060 5.060 5.147 -0.087 RESID 71 (L): C 177.830 177.830 175.999 1.831 RESID 71 (L): CA 53.940 53.940 53.767 0.173 RESID 71 (L): CB 42.850 42.850 44.321 -1.471 RESID 71 (L): H 8.120 8.120 8.389 -0.269 RESID 72 (R): N 123.490 123.490 125.819 -2.329 RESID 72 (R): HA 4.301 4.301 4.583 -0.282 RESID 72 (R): C 175.350 175.350 175.439 -0.089 RESID 72 (R): CA 55.610 55.610 55.542 0.068 RESID 72 (R): CB 31.350 31.350 30.886 0.464 RESID 72 (R): H 8.580 8.580 8.534 0.046 N HA C CA CB H RESID 3 (I): -2.335 -0.064 -0.873 -0.035 0.238 0.205 RESID 4 (F): -2.668 0.274 0.221 -0.402 -0.484 -0.006 RESID 5 (V): -2.677 -0.089 -0.076 -0.598 0.739 0.934 RESID 6 (K): -0.988 0.456 1.196 -0.344 -0.471 -0.105 RESID 7 (T): -1.688 0.140 0.873 0.124 -0.182 0.418 RESID 8 (L): -4.461 0.452 1.392 -0.661 -0.139 -0.204 RESID 9 (T): -2.253 0.153 -0.292 -1.422 -0.908 -0.374 RESID 10 (G): -1.756 ----- 1.066 0.698 ----- -0.141 RESID 11 (K): -1.116 -0.051 0.345 -0.140 -0.306 -0.416 RESID 12 (T): 0.746 0.558 0.171 0.300 -0.079 0.380 RESID 13 (I): 2.986 0.101 0.648 -0.759 0.032 1.229 RESID 14 (T): -2.032 0.231 0.358 -0.492 0.618 0.064 RESID 15 (L): -3.348 0.070 -0.642 -1.042 2.969 0.690 RESID 16 (E): -1.665 0.368 0.272 -0.233 -0.641 -0.502 RESID 17 (V): -1.541 0.143 -0.340 -0.806 1.647 0.316 RESID 18 (E): -1.824 0.204 0.672 -0.140 -1.249 0.158 RESID 19 (P): ----- 0.021 -3.081 -0.587 0.006 ----- RESID 20 (S): -6.337 0.091 -0.246 -2.015 0.589 -0.959 RESID 21 (D): -0.632 0.020 0.665 0.126 -0.994 0.146 RESID 22 (T): -5.076 0.376 0.725 -1.750 0.865 -0.295 RESID 23 (I): -2.340 -0.111 1.426 0.228 -1.764 -0.157 RESID 24 (E): 0.036 0.117 0.060 -0.229 -1.060 0.844 RESID 25 (N): 2.923 0.032 0.271 0.188 0.037 0.378 RESID 26 (V): 0.897 -0.145 -0.046 0.643 -0.807 -0.053 RESID 27 (K): -0.862 0.414 1.464 -0.245 1.514 0.084 RESID 28 (A): 2.106 0.059 1.390 0.480 -0.727 -0.576 RESID 29 (K): -0.466 0.225 1.240 0.106 1.085 0.510 RESID 30 (I): 2.116 -0.149 0.800 0.776 -0.179 -0.229 RESID 31 (Q): 4.035 -0.098 0.385 0.889 -0.594 0.795 RESID 32 (D): -0.848 -0.025 -0.665 0.140 -0.246 -0.352 RESID 33 (K): -2.706 0.015 -0.807 -0.173 0.495 -0.018 RESID 34 (E): -2.023 0.200 0.409 -0.663 1.840 0.541 RESID 35 (G): -0.208 ----- -0.354 0.298 ----- 0.510 RESID 36 (I): -1.537 0.094 -0.941 0.708 3.590 -1.633 RESID 37 (P): ----- -0.160 0.740 0.573 0.640 ----- RESID 38 (P): ----- -0.024 0.393 0.469 1.042 ----- RESID 39 (D): -1.781 0.164 -0.020 -0.828 -0.778 -0.083 RESID 40 (Q): 1.068 0.249 -0.671 -0.888 0.635 0.206 RESID 41 (Q): -1.496 -0.529 0.721 0.421 1.639 0.114 RESID 42 (R): -0.314 -0.190 -0.165 -0.083 -2.821 -0.096 RESID 43 (L): -0.545 ----- -0.322 -0.832 2.752 -0.022 RESID 44 (I): -1.327 -0.022 0.940 -0.806 2.352 0.262 RESID 45 (F): -2.379 0.183 0.605 -0.418 1.191 -0.252 RESID 46 (A): 2.009 0.007 -0.493 -0.053 -0.070 0.300 RESID 47 (G): -1.781 ----- -0.588 -0.280 ----- -0.398 RESID 48 (K): 1.320 0.013 -0.728 -0.508 -0.177 0.272 RESID 49 (Q): 0.837 -0.158 0.399 0.067 -0.989 0.056 RESID 50 (L): 1.348 -0.196 0.618 0.352 -1.459 0.398 RESID 51 (E): -1.399 0.041 -0.921 0.595 -0.140 -0.017 RESID 52 (D): -6.918 -0.092 -0.728 -0.438 0.266 -0.723 RESID 53 (G): 0.696 ----- 0.475 0.126 ----- 0.880 RESID 54 (R): -1.916 0.026 -0.001 -0.360 0.570 -0.195 RESID 55 (T): -5.847 0.535 0.418 -2.092 1.997 0.600 RESID 56 (L): -3.873 0.043 1.927 0.200 -0.957 -0.483 RESID 57 (S): -0.322 0.323 1.778 -1.054 -0.061 0.474 RESID 58 (D): 2.545 0.004 0.281 0.797 -0.399 0.248 RESID 59 (Y): -0.249 0.044 -0.186 0.290 1.502 -0.089 RESID 60 (N): -0.969 0.025 -0.432 0.196 0.053 0.570 RESID 61 (I): -2.695 -0.366 -0.381 0.627 0.150 -0.472 RESID 62 (Q): -1.335 0.039 -0.128 -0.637 1.539 -0.178 RESID 63 (K): 0.201 -0.052 -1.053 -0.046 0.977 -0.159 RESID 64 (E): -6.176 -0.380 -0.447 0.228 -2.645 0.212 RESID 65 (S): -0.596 0.130 -2.443 0.497 1.140 0.057 RESID 66 (T): -5.964 0.261 -0.513 -0.725 0.521 0.353 RESID 67 (L): -0.641 0.106 0.215 0.604 -0.822 0.531 RESID 68 (H): -1.508 0.078 -1.538 0.459 0.117 0.582 RESID 69 (L): -4.795 0.491 0.179 -1.300 2.325 0.345 RESID 70 (V): -0.809 0.023 -0.407 -0.447 0.054 0.197 RESID 71 (L): -2.565 -0.087 1.831 0.173 -1.471 -0.269 RESID 72 (R): -2.329 -0.282 -0.089 0.068 0.464 0.046 DATA CS_STAT_INFO N RMS: 2.673 ppm Count: 68 Average Difference: 1.360 +/- 2.318 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 74 Average Difference: -0.095 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.909 ppm Count: 71 Average Difference: -0.119 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 0.676 ppm Count: 71 Average Difference: 0.173 +/- 0.659 ppm DATA CS_STAT_INFO CB RMS: 1.239 ppm Count: 67 Average Difference: -0.223 +/- 1.228 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 68 Average Difference: -0.085 +/- 0.468 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.733 2.487 RESID 2 (Q): HA 5.249 5.249 5.527 -0.278 RESID 2 (Q): C 175.920 175.920 174.410 1.510 RESID 2 (Q): CA 55.080 55.080 54.094 0.986 RESID 2 (Q): CB 30.760 30.760 31.778 -1.018 RESID 2 (Q): H 8.900 8.900 8.401 0.499 RESID 3 (I): N 115.340 115.340 118.816 -3.476 RESID 3 (I): HA 4.213 4.213 3.993 0.220 RESID 3 (I): C 172.450 172.450 173.389 -0.939 RESID 3 (I): CA 59.570 59.570 59.782 -0.212 RESID 3 (I): CB 42.210 42.210 40.900 1.310 RESID 3 (I): H 8.320 8.320 8.072 0.248 RESID 4 (F): N 118.110 118.110 120.537 -2.427 RESID 4 (F): HA 5.630 5.630 5.531 0.099 RESID 4 (F): C 175.320 175.320 175.121 0.199 RESID 4 (F): CA 55.210 55.210 55.303 -0.093 RESID 4 (F): CB 41.480 41.480 42.644 -1.164 RESID 4 (F): H 8.610 8.610 7.770 0.840 RESID 5 (V): N 121.000 121.000 120.760 0.240 RESID 5 (V): HA 4.725 4.725 4.868 -0.143 RESID 5 (V): C 174.870 174.870 174.824 0.046 RESID 5 (V): CA 60.620 60.620 61.394 -0.774 RESID 5 (V): CB 34.230 34.230 34.081 0.149 RESID 5 (V): H 9.300 9.300 8.766 0.534 RESID 6 (K): N 127.520 127.520 129.783 -2.263 RESID 6 (K): HA 5.367 5.367 4.953 0.414 RESID 6 (K): C 177.140 177.140 176.963 0.177 RESID 6 (K): CA 54.520 54.520 55.474 -0.954 RESID 6 (K): CB 35.050 35.050 34.282 0.768 RESID 6 (K): H 8.820 8.820 8.595 0.225 RESID 7 (T): N 115.400 115.400 119.086 -3.686 RESID 7 (T): HA 4.970 4.970 4.422 0.548 RESID 7 (T): C 176.910 176.910 176.063 0.847 RESID 7 (T): CA 60.470 60.470 61.252 -0.782 RESID 7 (T): CB 70.630 70.630 70.046 0.584 RESID 7 (T): H 8.730 8.730 8.128 0.602 RESID 8 (L): N 121.330 121.330 118.820 2.510 RESID 8 (L): HA 4.310 4.310 4.361 -0.051 RESID 8 (L): C 178.800 178.800 178.634 0.166 RESID 8 (L): CA 57.580 57.580 57.014 0.566 RESID 8 (L): CB 41.970 41.970 42.047 -0.077 RESID 8 (L): H 9.100 9.100 8.667 0.433 RESID 9 (T): N 105.590 105.590 110.207 -4.617 RESID 9 (T): HA 4.428 4.428 4.279 0.149 RESID 9 (T): C 175.520 175.520 175.547 -0.027 RESID 9 (T): CA 61.400 61.400 62.496 -1.096 RESID 9 (T): CB 69.140 69.140 68.920 0.220 RESID 9 (T): H 7.630 7.630 7.767 -0.137 RESID 10 (G): N 108.890 108.890 110.732 -1.842 RESID 10 (G): C 174.070 174.070 173.784 0.286 RESID 10 (G): CA 45.460 45.460 45.007 0.453 RESID 10 (G): H 7.810 7.810 7.975 -0.165 RESID 11 (K): N 121.600 121.600 121.030 0.570 RESID 11 (K): HA 4.361 4.361 4.404 -0.043 RESID 11 (K): C 175.940 175.940 175.576 0.364 RESID 11 (K): CA 56.280 56.280 55.950 0.330 RESID 11 (K): CB 33.200 33.200 33.350 -0.150 RESID 11 (K): H 7.280 7.280 7.516 -0.236 RESID 12 (T): N 120.440 120.440 118.426 2.014 RESID 12 (T): HA 5.046 5.046 4.596 0.450 RESID 12 (T): C 174.320 174.320 174.058 0.262 RESID 12 (T): CA 62.390 62.390 61.434 0.955 RESID 12 (T): CB 69.910 69.910 69.931 -0.021 RESID 12 (T): H 8.650 8.650 8.264 0.386 RESID 13 (I): N 127.110 127.110 127.774 -0.664 RESID 13 (I): HA 4.544 4.544 4.591 -0.047 RESID 13 (I): C 175.220 175.220 174.850 0.370 RESID 13 (I): CA 59.980 59.980 60.298 -0.318 RESID 13 (I): CB 40.950 40.950 40.548 0.402 RESID 13 (I): H 9.450 9.450 8.217 1.233 RESID 14 (T): N 121.520 121.520 120.547 0.973 RESID 14 (T): HA 4.964 4.964 5.431 -0.467 RESID 14 (T): C 173.790 173.790 173.543 0.247 RESID 14 (T): CA 61.940 61.940 59.789 2.151 RESID 14 (T): CB 69.650 69.650 70.667 -1.017 RESID 14 (T): H 8.710 8.710 8.352 0.358 RESID 15 (L): N 124.800 124.800 125.769 -0.969 RESID 15 (L): HA 4.780 4.780 4.706 0.074 RESID 15 (L): C 174.670 174.670 175.580 -0.910 RESID 15 (L): CA 52.830 52.830 53.819 -0.989 RESID 15 (L): CB 47.070 47.070 46.911 0.159 RESID 15 (L): H 8.710 8.710 8.900 -0.190 RESID 16 (E): N 122.160 122.160 123.835 -1.675 RESID 16 (E): HA 4.917 4.917 4.954 -0.037 RESID 16 (E): C 175.860 175.860 175.983 -0.123 RESID 16 (E): CA 54.820 54.820 55.277 -0.457 RESID 16 (E): CB 29.450 29.450 29.629 -0.179 RESID 16 (E): H 8.140 8.140 8.571 -0.431 RESID 17 (V): N 117.210 117.210 118.116 -0.906 RESID 17 (V): HA 4.714 4.714 4.511 0.203 RESID 17 (V): C 174.160 174.160 174.643 -0.483 RESID 17 (V): CA 58.430 58.430 58.867 -0.437 RESID 17 (V): CB 36.400 36.400 34.797 1.603 RESID 17 (V): H 8.900 8.900 8.688 0.212 RESID 18 (E): N 118.990 118.990 121.115 -2.125 RESID 18 (E): HA 5.079 5.079 4.790 0.289 RESID 18 (E): C 176.160 176.160 175.224 0.936 RESID 18 (E): CA 52.720 52.720 52.905 -0.185 RESID 18 (E): CB 30.310 30.310 29.943 0.367 RESID 18 (E): H 8.640 8.640 8.113 0.527 RESID 19 (P): HA 4.141 4.141 4.157 -0.016 RESID 19 (P): C 175.310 175.310 177.659 -2.349 RESID 19 (P): CA 65.470 65.470 65.925 -0.455 RESID 19 (P): CB 31.950 31.950 31.966 -0.016 RESID 20 (S): N 103.400 103.400 109.176 -5.776 RESID 20 (S): HA 4.370 4.370 4.365 0.005 RESID 20 (S): C 174.660 174.660 173.763 0.897 RESID 20 (S): CA 57.400 57.400 58.886 -1.486 RESID 20 (S): CB 63.370 63.370 62.501 0.869 RESID 20 (S): H 7.040 7.040 8.013 -0.973 RESID 21 (D): N 123.480 123.480 124.069 -0.589 RESID 21 (D): HA 4.695 4.695 4.581 0.114 RESID 21 (D): C 176.360 176.360 175.188 1.172 RESID 21 (D): CA 55.700 55.700 55.034 0.666 RESID 21 (D): CB 40.800 40.800 41.495 -0.695 RESID 21 (D): H 8.030 8.030 7.512 0.518 RESID 22 (T): N 108.800 108.800 116.600 -7.800 RESID 22 (T): HA 4.920 4.920 4.494 0.426 RESID 22 (T): C 176.750 176.750 175.733 1.017 RESID 22 (T): CA 59.690 59.690 61.705 -2.015 RESID 22 (T): CB 71.200 71.200 69.690 1.510 RESID 22 (T): H 7.900 7.900 8.429 -0.529 RESID 23 (I): N 121.190 121.190 122.739 -1.549 RESID 23 (I): HA 3.657 3.657 3.818 -0.161 RESID 23 (I): C 179.040 179.040 177.797 1.243 RESID 23 (I): CA 62.260 62.260 62.101 0.159 RESID 23 (I): CB 34.350 34.350 36.007 -1.657 RESID 23 (I): H 8.560 8.560 8.758 -0.198 RESID 24 (E): N 120.830 120.830 120.815 0.015 RESID 24 (E): HA 3.917 3.917 3.916 0.001 RESID 24 (E): C 178.640 178.640 178.282 0.358 RESID 24 (E): CA 60.220 60.220 59.894 0.326 RESID 24 (E): CB 28.280 28.280 29.168 -0.888 RESID 24 (E): H 9.760 9.760 8.412 1.348 RESID 25 (N): N 120.570 120.570 117.137 3.433 RESID 25 (N): HA 4.525 4.525 4.533 -0.008 RESID 25 (N): C 178.380 178.380 177.856 0.524 RESID 25 (N): CA 56.060 56.060 55.837 0.223 RESID 25 (N): CB 38.450 38.450 38.431 0.019 RESID 25 (N): H 7.920 7.920 8.171 -0.251 RESID 26 (V): N 121.710 121.710 121.675 0.035 RESID 26 (V): HA 3.397 3.397 3.748 -0.351 RESID 26 (V): C 177.950 177.950 177.706 0.244 RESID 26 (V): CA 67.660 67.660 65.937 1.723 RESID 26 (V): CB 30.840 30.840 31.732 -0.892 RESID 26 (V): H 8.070 8.070 8.357 -0.287 RESID 27 (K): N 118.860 118.860 120.276 -1.416 RESID 27 (K): HA 4.580 4.580 4.216 0.364 RESID 27 (K): C 180.550 180.550 179.013 1.537 RESID 27 (K): CA 59.250 59.250 59.794 -0.544 RESID 27 (K): CB 33.730 33.730 32.271 1.459 RESID 27 (K): H 8.560 8.560 8.596 -0.036 RESID 28 (A): N 123.440 123.440 121.661 1.779 RESID 28 (A): HA 4.160 4.160 4.044 0.116 RESID 28 (A): C 180.300 180.300 179.280 1.020 RESID 28 (A): CA 55.370 55.370 54.940 0.430 RESID 28 (A): CB 17.710 17.710 18.045 -0.335 RESID 28 (A): H 8.060 8.060 7.804 0.256 RESID 29 (K): N 119.940 119.940 119.341 0.599 RESID 29 (K): HA 4.207 4.207 3.924 0.283 RESID 29 (K): C 180.320 180.320 179.057 1.263 RESID 29 (K): CA 59.650 59.650 59.611 0.040 RESID 29 (K): CB 33.290 33.290 32.246 1.044 RESID 29 (K): H 7.850 7.850 7.553 0.297 RESID 30 (I): N 121.080 121.080 118.862 2.218 RESID 30 (I): HA 3.507 3.507 3.670 -0.163 RESID 30 (I): C 178.310 178.310 177.418 0.892 RESID 30 (I): CA 66.150 66.150 65.291 0.859 RESID 30 (I): CB 36.800 36.800 37.367 -0.568 RESID 30 (I): H 8.280 8.280 7.587 0.693 RESID 31 (Q): N 123.490 123.490 121.229 2.261 RESID 31 (Q): HA 3.829 3.829 4.015 -0.186 RESID 31 (Q): C 178.890 178.890 178.109 0.781 RESID 31 (Q): CA 60.000 60.000 59.393 0.607 RESID 31 (Q): CB 27.720 27.720 28.385 -0.665 RESID 31 (Q): H 8.580 8.580 7.968 0.612 RESID 32 (D): N 119.360 119.360 119.217 0.143 RESID 32 (D): HA 4.354 4.354 4.382 -0.028 RESID 32 (D): C 177.250 177.250 178.328 -1.078 RESID 32 (D): CA 57.190 57.190 56.901 0.289 RESID 32 (D): CB 40.580 40.580 40.881 -0.301 RESID 32 (D): H 8.010 8.010 8.049 -0.039 RESID 33 (K): N 115.130 115.130 118.696 -3.566 RESID 33 (K): HA 4.337 4.337 4.231 0.106 RESID 33 (K): C 177.870 177.870 178.071 -0.201 RESID 33 (K): CA 58.050 58.050 58.117 -0.067 RESID 33 (K): CB 34.170 34.170 33.284 0.886 RESID 33 (K): H 7.430 7.430 7.780 -0.350 RESID 34 (E): N 113.870 113.870 115.855 -1.985 RESID 34 (E): HA 4.625 4.625 4.484 0.141 RESID 34 (E): C 177.840 177.840 176.648 1.192 RESID 34 (E): CA 55.170 55.170 55.327 -0.157 RESID 34 (E): CB 32.660 32.660 31.599 1.061 RESID 34 (E): H 8.740 8.740 8.234 0.506 RESID 35 (G): N 108.650 108.650 107.513 1.137 RESID 35 (G): C 173.960 173.960 174.515 -0.555 RESID 35 (G): CA 46.080 46.080 45.684 0.396 RESID 35 (G): H 8.530 8.530 7.812 0.718 RESID 36 (I): N 119.880 119.880 122.685 -2.805 RESID 36 (I): HA 4.445 4.445 4.336 0.109 RESID 36 (I): C 173.590 173.590 174.932 -1.342 RESID 36 (I): CA 57.750 57.750 58.164 -0.414 RESID 36 (I): CB 40.580 40.580 38.449 2.131 RESID 36 (I): H 6.150 6.150 7.778 -1.628 RESID 37 (P): HA 4.634 4.634 4.562 0.072 RESID 37 (P): C 176.940 176.940 176.155 0.785 RESID 37 (P): CA 61.660 61.660 61.748 -0.088 RESID 37 (P): CB 31.850 31.850 30.877 0.973 RESID 38 (P): HA 4.117 4.117 4.078 0.039 RESID 38 (P): C 178.320 178.320 179.023 -0.703 RESID 38 (P): CA 66.260 66.260 66.171 0.089 RESID 38 (P): CB 32.890 32.890 31.848 1.042 RESID 39 (D): N 113.380 113.380 116.452 -3.072 RESID 39 (D): HA 4.430 4.430 4.399 0.031 RESID 39 (D): C 177.090 177.090 177.538 -0.448 RESID 39 (D): CA 55.640 55.640 56.494 -0.854 RESID 39 (D): CB 39.540 39.540 40.536 -0.996 RESID 39 (D): H 8.550 8.550 8.451 0.099 RESID 40 (Q): N 116.780 116.780 117.272 -0.492 RESID 40 (Q): HA 4.464 4.464 4.090 0.374 RESID 40 (Q): C 175.380 175.380 176.316 -0.936 RESID 40 (Q): CA 55.640 55.640 57.728 -2.088 RESID 40 (Q): CB 30.140 30.140 29.317 0.823 RESID 40 (Q): H 7.820 7.820 7.786 0.034 RESID 41 (Q): N 117.720 117.720 118.762 -1.042 RESID 41 (Q): HA 4.244 4.244 4.113 0.131 RESID 41 (Q): C 176.300 176.300 175.814 0.486 RESID 41 (Q): CA 56.470 56.470 56.712 -0.241 RESID 41 (Q): CB 31.650 31.650 28.686 2.964 RESID 41 (Q): H 7.480 7.480 7.413 0.067 RESID 42 (R): N 122.680 122.680 126.342 -3.662 RESID 42 (R): HA 4.500 4.500 4.548 -0.048 RESID 42 (R): C 174.050 174.050 174.185 -0.135 RESID 42 (R): CA 55.050 55.050 55.215 -0.165 RESID 42 (R): CB 31.750 31.750 31.729 0.021 RESID 42 (R): H 8.530 8.530 8.654 -0.124 RESID 43 (L): N 124.040 124.040 126.993 -2.953 RESID 43 (L): C 175.290 175.290 175.570 -0.280 RESID 43 (L): CA 52.980 52.980 53.795 -0.815 RESID 43 (L): CB 45.790 45.790 44.686 1.104 RESID 43 (L): H 8.820 8.820 8.753 0.067 RESID 44 (I): N 121.920 121.920 122.257 -0.337 RESID 44 (I): HA 4.992 4.992 4.869 0.123 RESID 44 (I): C 176.060 176.060 174.166 1.894 RESID 44 (I): CA 58.980 58.980 60.053 -1.073 RESID 44 (I): CB 41.420 41.420 41.922 -0.502 RESID 44 (I): H 9.030 9.030 8.549 0.481 RESID 45 (F): N 125.390 125.390 126.821 -1.431 RESID 45 (F): HA 5.045 5.045 5.113 -0.068 RESID 45 (F): C 174.470 174.470 174.575 -0.105 RESID 45 (F): CA 57.020 57.020 55.711 1.310 RESID 45 (F): CB 43.760 43.760 43.015 0.745 RESID 45 (F): H 8.830 8.830 8.497 0.333 RESID 46 (A): N 132.200 132.200 129.350 2.850 RESID 46 (A): HA 3.690 3.690 3.514 0.176 RESID 46 (A): C 177.290 177.290 176.942 0.348 RESID 46 (A): CA 52.540 52.540 52.862 -0.322 RESID 46 (A): CB 16.570 16.570 16.023 0.547 RESID 46 (A): H 8.810 8.810 8.766 0.044 RESID 47 (G): N 102.340 102.340 103.648 -1.308 RESID 47 (G): C 173.810 173.810 174.199 -0.389 RESID 47 (G): CA 45.350 45.350 45.207 0.143 RESID 47 (G): H 8.130 8.130 8.332 -0.202 RESID 48 (K): N 121.570 121.570 122.255 -0.685 RESID 48 (K): HA 4.622 4.622 4.545 0.077 RESID 48 (K): C 174.700 174.700 175.020 -0.320 RESID 48 (K): CA 54.550 54.550 54.872 -0.322 RESID 48 (K): CB 34.530 34.530 34.199 0.331 RESID 48 (K): H 7.980 7.980 7.743 0.237 RESID 49 (Q): N 122.410 122.410 127.322 -4.912 RESID 49 (Q): HA 4.560 4.560 4.337 0.223 RESID 49 (Q): C 175.670 175.670 175.406 0.264 RESID 49 (Q): CA 55.740 55.740 56.366 -0.626 RESID 49 (Q): CB 29.000 29.000 28.864 0.136 RESID 49 (Q): H 8.600 8.600 8.637 -0.037 RESID 50 (L): N 125.520 125.520 130.169 -4.649 RESID 50 (L): HA 4.090 4.090 3.812 0.278 RESID 50 (L): C 176.660 176.660 176.057 0.603 RESID 50 (L): CA 54.240 54.240 54.763 -0.523 RESID 50 (L): CB 41.570 41.570 41.609 -0.040 RESID 50 (L): H 8.530 8.530 8.659 -0.129 RESID 51 (E): N 122.940 122.940 124.157 -1.217 RESID 51 (E): HA 4.488 4.488 4.598 -0.110 RESID 51 (E): C 175.870 175.870 176.556 -0.686 RESID 51 (E): CA 55.960 55.960 55.119 0.841 RESID 51 (E): CB 31.570 31.570 31.978 -0.408 RESID 51 (E): H 8.400 8.400 7.806 0.594 RESID 52 (D): N 120.030 120.030 123.611 -3.581 RESID 52 (D): HA 4.359 4.359 4.512 -0.153 RESID 52 (D): C 177.330 177.330 177.761 -0.431 RESID 52 (D): CA 56.960 56.960 57.252 -0.291 RESID 52 (D): CB 40.850 40.850 40.688 0.162 RESID 52 (D): H 8.160 8.160 8.695 -0.535 RESID 53 (G): N 106.660 106.660 105.697 0.963 RESID 53 (G): C 174.870 174.870 174.645 0.225 RESID 53 (G): CA 45.170 45.170 44.783 0.387 RESID 53 (G): H 9.390 9.390 8.522 0.868 RESID 54 (R): N 119.050 119.050 119.912 -0.862 RESID 54 (R): HA 4.695 4.695 4.592 0.103 RESID 54 (R): C 175.350 175.350 175.593 -0.243 RESID 54 (R): CA 54.390 54.390 54.693 -0.303 RESID 54 (R): CB 32.650 32.650 32.284 0.366 RESID 54 (R): H 7.460 7.460 7.377 0.083 RESID 55 (T): N 108.400 108.400 112.453 -4.053 RESID 55 (T): HA 5.240 5.240 4.917 0.323 RESID 55 (T): C 176.560 176.560 176.119 0.441 RESID 55 (T): CA 59.690 59.690 60.650 -0.960 RESID 55 (T): CB 72.260 72.260 71.216 1.044 RESID 55 (T): H 8.730 8.730 8.841 -0.111 RESID 56 (L): N 117.920 117.920 122.373 -4.453 RESID 56 (L): HA 4.060 4.060 3.895 0.165 RESID 56 (L): C 180.810 180.810 179.024 1.786 RESID 56 (L): CA 58.710 58.710 58.555 0.155 RESID 56 (L): CB 40.370 40.370 41.293 -0.923 RESID 56 (L): H 8.140 8.140 8.388 -0.248 RESID 57 (S): N 113.330 113.330 114.545 -1.215 RESID 57 (S): HA 4.370 4.370 4.094 0.276 RESID 57 (S): C 178.310 178.310 176.950 1.360 RESID 57 (S): CA 61.080 61.080 61.770 -0.690 RESID 57 (S): CB 62.530 62.530 62.503 0.027 RESID 57 (S): H 8.470 8.470 7.841 0.629 RESID 58 (D): N 124.190 124.190 124.149 0.041 RESID 58 (D): HA 4.296 4.296 4.180 0.116 RESID 58 (D): C 177.400 177.400 177.904 -0.504 RESID 58 (D): CA 57.180 57.180 57.396 -0.216 RESID 58 (D): CB 40.100 40.100 40.173 -0.073 RESID 58 (D): H 7.930 7.930 7.718 0.212 RESID 59 (Y): N 115.510 115.510 114.580 0.930 RESID 59 (Y): HA 4.670 4.670 4.597 0.073 RESID 59 (Y): C 174.700 174.700 175.321 -0.621 RESID 59 (Y): CA 58.250 58.250 57.565 0.685 RESID 59 (Y): CB 40.070 40.070 38.245 1.825 RESID 59 (Y): H 7.250 7.250 7.224 0.026 RESID 60 (N): N 115.900 115.900 117.781 -1.881 RESID 60 (N): HA 4.355 4.355 4.354 0.001 RESID 60 (N): C 174.340 174.340 174.384 -0.044 RESID 60 (N): CA 54.120 54.120 54.132 -0.012 RESID 60 (N): CB 37.410 37.410 37.262 0.148 RESID 60 (N): H 8.150 8.150 8.013 0.137 RESID 61 (I): N 118.600 118.600 119.965 -1.365 RESID 61 (I): HA 3.393 3.393 3.630 -0.237 RESID 61 (I): C 174.610 174.610 174.914 -0.304 RESID 61 (I): CA 62.420 62.420 61.251 1.169 RESID 61 (I): CB 36.740 36.740 38.170 -1.430 RESID 61 (I): H 7.250 7.250 7.908 -0.658 RESID 62 (Q): N 124.740 124.740 124.879 -0.139 RESID 62 (Q): HA 4.506 4.506 4.649 -0.143 RESID 62 (Q): C 175.970 175.970 175.160 0.810 RESID 62 (Q): CA 53.660 53.660 53.611 0.049 RESID 62 (Q): CB 31.650 31.650 32.942 -1.292 RESID 62 (Q): H 7.610 7.610 7.969 -0.359 RESID 63 (K): N 120.300 120.300 120.606 -0.306 RESID 63 (K): HA 4.001 4.001 3.938 0.063 RESID 63 (K): C 175.810 175.810 176.732 -0.922 RESID 63 (K): CA 57.790 57.790 57.781 0.009 RESID 63 (K): CB 32.650 32.650 31.674 0.977 RESID 63 (K): H 8.490 8.490 8.668 -0.178 RESID 64 (E): N 113.950 113.950 118.273 -4.323 RESID 64 (E): HA 3.465 3.465 3.543 -0.078 RESID 64 (E): C 175.250 175.250 175.489 -0.239 RESID 64 (E): CA 57.890 57.890 57.470 0.420 RESID 64 (E): CB 25.900 25.900 27.542 -1.642 RESID 64 (E): H 9.280 9.280 8.794 0.486 RESID 65 (S): N 114.730 114.730 115.570 -0.840 RESID 65 (S): HA 4.640 4.640 4.505 0.135 RESID 65 (S): C 172.160 172.160 174.458 -2.298 RESID 65 (S): CA 60.890 60.890 59.450 1.440 RESID 65 (S): CB 64.910 64.910 63.678 1.232 RESID 65 (S): H 7.670 7.670 7.856 -0.186 RESID 66 (T): N 117.110 117.110 122.251 -5.141 RESID 66 (T): HA 5.270 5.270 4.740 0.530 RESID 66 (T): C 173.950 173.950 173.983 -0.033 RESID 66 (T): CA 62.340 62.340 62.459 -0.119 RESID 66 (T): CB 70.080 70.080 69.971 0.110 RESID 66 (T): H 8.730 8.730 8.481 0.249 RESID 67 (L): N 127.110 127.110 127.460 -0.350 RESID 67 (L): HA 5.060 5.060 4.918 0.142 RESID 67 (L): C 175.770 175.770 175.062 0.708 RESID 67 (L): CA 53.900 53.900 54.021 -0.121 RESID 67 (L): CB 44.260 44.260 44.096 0.164 RESID 67 (L): H 9.410 9.410 9.232 0.178 RESID 68 (H): N 118.380 118.380 123.069 -4.689 RESID 68 (H): HA 5.240 5.240 5.184 0.056 RESID 68 (H): C 173.150 173.150 173.877 -0.727 RESID 68 (H): CA 55.000 55.000 53.572 1.428 RESID 68 (H): CB 30.530 30.530 31.752 -1.222 RESID 68 (H): H 9.230 9.230 9.218 0.012 RESID 69 (L): N 124.460 124.460 130.596 -6.136 RESID 69 (L): HA 5.190 5.190 4.942 0.248 RESID 69 (L): C 175.270 175.270 174.579 0.691 RESID 69 (L): CA 53.890 53.890 54.607 -0.717 RESID 69 (L): CB 44.380 44.380 43.294 1.086 RESID 69 (L): H 8.340 8.340 7.805 0.535 RESID 70 (V): N 126.940 126.940 125.914 1.026 RESID 70 (V): HA 4.350 4.350 4.215 0.135 RESID 70 (V): C 174.000 174.000 174.622 -0.622 RESID 70 (V): CA 60.800 60.800 61.014 -0.214 RESID 70 (V): CB 34.910 34.910 35.155 -0.245 RESID 70 (V): H 9.200 9.200 8.859 0.341 RESID 71 (L): N 123.130 123.130 123.356 -0.226 RESID 71 (L): HA 5.060 5.060 4.662 0.398 RESID 71 (L): C 177.830 177.830 177.156 0.674 RESID 71 (L): CA 53.940 53.940 54.038 -0.098 RESID 71 (L): CB 42.850 42.850 42.747 0.103 RESID 71 (L): H 8.120 8.120 8.218 -0.098 RESID 72 (R): N 123.490 123.490 123.490 0.000 RESID 72 (R): HA 4.301 4.301 4.252 0.049 RESID 72 (R): C 175.350 175.350 174.832 0.518 RESID 72 (R): CA 55.610 55.610 56.983 -1.373 RESID 72 (R): CB 31.350 31.350 30.660 0.690 RESID 72 (R): H 8.580 8.580 8.257 0.323 N HA C CA CB H RESID 3 (I): -3.476 0.220 -0.939 -0.212 1.310 0.248 RESID 4 (F): -2.427 0.099 0.199 -0.093 -1.164 0.840 RESID 5 (V): 0.240 -0.143 0.046 -0.774 0.149 0.534 RESID 6 (K): -2.263 0.414 0.177 -0.954 0.768 0.225 RESID 7 (T): -3.686 0.548 0.847 -0.782 0.584 0.602 RESID 8 (L): 2.510 -0.051 0.166 0.566 -0.077 0.433 RESID 9 (T): -4.617 0.149 -0.027 -1.096 0.220 -0.137 RESID 10 (G): -1.842 ----- 0.286 0.453 ----- -0.165 RESID 11 (K): 0.570 -0.043 0.364 0.330 -0.150 -0.236 RESID 12 (T): 2.014 0.450 0.262 0.955 -0.021 0.386 RESID 13 (I): -0.664 -0.047 0.370 -0.318 0.402 1.233 RESID 14 (T): 0.973 -0.467 0.247 2.151 -1.017 0.358 RESID 15 (L): -0.969 0.074 -0.910 -0.989 0.159 -0.190 RESID 16 (E): -1.675 -0.037 -0.123 -0.457 -0.179 -0.431 RESID 17 (V): -0.906 0.203 -0.483 -0.437 1.603 0.212 RESID 18 (E): -2.125 0.289 0.936 -0.185 0.367 0.527 RESID 19 (P): ----- -0.016 -2.349 -0.455 -0.016 ----- RESID 20 (S): -5.776 0.005 0.897 -1.486 0.869 -0.973 RESID 21 (D): -0.589 0.114 1.172 0.666 -0.695 0.518 RESID 22 (T): -7.800 0.426 1.017 -2.015 1.510 -0.529 RESID 23 (I): -1.549 -0.161 1.243 0.159 -1.657 -0.198 RESID 24 (E): 0.015 0.001 0.358 0.326 -0.888 1.348 RESID 25 (N): 3.433 -0.008 0.524 0.223 0.019 -0.251 RESID 26 (V): 0.035 -0.351 0.244 1.723 -0.892 -0.287 RESID 27 (K): -1.416 0.364 1.537 -0.544 1.459 -0.036 RESID 28 (A): 1.779 0.116 1.020 0.430 -0.335 0.256 RESID 29 (K): 0.599 0.283 1.263 0.040 1.044 0.297 RESID 30 (I): 2.218 -0.163 0.892 0.859 -0.568 0.693 RESID 31 (Q): 2.261 -0.186 0.781 0.607 -0.665 0.612 RESID 32 (D): 0.143 -0.028 -1.078 0.289 -0.301 -0.039 RESID 33 (K): -3.566 0.106 -0.201 -0.067 0.886 -0.350 RESID 34 (E): -1.985 0.141 1.192 -0.157 1.061 0.506 RESID 35 (G): 1.137 ----- -0.555 0.396 ----- 0.718 RESID 36 (I): -2.805 0.109 -1.342 -0.414 2.131 -1.628 RESID 37 (P): ----- 0.072 0.785 -0.088 0.973 ----- RESID 38 (P): ----- 0.039 -0.703 0.089 1.042 ----- RESID 39 (D): -3.072 0.031 -0.448 -0.854 -0.996 0.099 RESID 40 (Q): -0.492 0.374 -0.936 -2.088 0.823 0.034 RESID 41 (Q): -1.042 0.131 0.486 -0.241 2.964 0.067 RESID 42 (R): -3.662 -0.048 -0.135 -0.165 0.021 -0.124 RESID 43 (L): -2.953 ----- -0.280 -0.815 1.104 0.067 RESID 44 (I): -0.337 0.123 1.894 -1.073 -0.502 0.481 RESID 45 (F): -1.431 -0.068 -0.105 1.310 0.745 0.333 RESID 46 (A): 2.850 0.176 0.348 -0.322 0.547 0.044 RESID 47 (G): -1.308 ----- -0.389 0.143 ----- -0.202 RESID 48 (K): -0.685 0.077 -0.320 -0.322 0.331 0.237 RESID 49 (Q): -4.912 0.223 0.264 -0.626 0.136 -0.037 RESID 50 (L): -4.649 0.278 0.603 -0.523 -0.040 -0.129 RESID 51 (E): -1.217 -0.110 -0.686 0.841 -0.408 0.594 RESID 52 (D): -3.581 -0.153 -0.431 -0.291 0.162 -0.535 RESID 53 (G): 0.963 ----- 0.225 0.387 ----- 0.868 RESID 54 (R): -0.862 0.103 -0.243 -0.303 0.366 0.083 RESID 55 (T): -4.053 0.323 0.441 -0.960 1.044 -0.111 RESID 56 (L): -4.453 0.165 1.786 0.155 -0.923 -0.248 RESID 57 (S): -1.215 0.276 1.360 -0.690 0.027 0.629 RESID 58 (D): 0.041 0.116 -0.504 -0.216 -0.073 0.212 RESID 59 (Y): 0.930 0.073 -0.621 0.685 1.825 0.026 RESID 60 (N): -1.881 0.001 -0.044 -0.012 0.148 0.137 RESID 61 (I): -1.365 -0.237 -0.304 1.169 -1.430 -0.658 RESID 62 (Q): -0.139 -0.143 0.810 0.049 -1.292 -0.359 RESID 63 (K): -0.306 0.063 -0.922 0.009 0.977 -0.178 RESID 64 (E): -4.323 -0.078 -0.239 0.420 -1.642 0.486 RESID 65 (S): -0.840 0.135 -2.298 1.440 1.232 -0.186 RESID 66 (T): -5.141 0.530 -0.033 -0.119 0.110 0.249 RESID 67 (L): -0.350 0.142 0.708 -0.121 0.164 0.178 RESID 68 (H): -4.689 0.056 -0.727 1.428 -1.222 0.012 RESID 69 (L): -6.136 0.248 0.691 -0.717 1.086 0.535 RESID 70 (V): 1.026 0.135 -0.622 -0.214 -0.245 0.341 RESID 71 (L): -0.226 0.398 0.674 -0.098 0.103 -0.098 RESID 72 (R): 0.000 0.049 0.518 -1.373 0.690 0.323 DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 68 Average Difference: 1.312 +/- 2.381 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 74 Average Difference: -0.110 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.851 ppm Count: 71 Average Difference: -0.143 +/- 0.845 ppm DATA CS_STAT_INFO CA RMS: 0.795 ppm Count: 71 Average Difference: 0.062 +/- 0.798 ppm DATA CS_STAT_INFO CB RMS: 0.949 ppm Count: 67 Average Difference: -0.190 +/- 0.936 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 68 Average Difference: -0.129 +/- 0.476 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.889 0.331 RESID 2 (Q): HA 5.249 5.249 5.197 0.052 RESID 2 (Q): C 175.920 175.920 175.652 0.268 RESID 2 (Q): CA 55.080 55.080 55.342 -0.261 RESID 2 (Q): CB 30.760 30.760 29.838 0.922 RESID 2 (Q): H 8.900 8.900 8.450 0.450 RESID 3 (I): N 115.340 115.340 115.610 -0.270 RESID 3 (I): HA 4.213 4.213 4.146 0.067 RESID 3 (I): C 172.450 172.450 173.415 -0.965 RESID 3 (I): CA 59.570 59.570 59.631 -0.061 RESID 3 (I): CB 42.210 42.210 41.409 0.801 RESID 3 (I): H 8.320 8.320 8.033 0.287 RESID 4 (F): N 118.110 118.110 119.952 -1.842 RESID 4 (F): HA 5.630 5.630 5.059 0.571 RESID 4 (F): C 175.320 175.320 175.020 0.300 RESID 4 (F): CA 55.210 55.210 55.980 -0.770 RESID 4 (F): CB 41.480 41.480 42.201 -0.721 RESID 4 (F): H 8.610 8.610 8.037 0.573 RESID 5 (V): N 121.000 121.000 122.067 -1.067 RESID 5 (V): HA 4.725 4.725 4.670 0.055 RESID 5 (V): C 174.870 174.870 175.750 -0.880 RESID 5 (V): CA 60.620 60.620 61.287 -0.667 RESID 5 (V): CB 34.230 34.230 33.785 0.445 RESID 5 (V): H 9.300 9.300 8.252 1.048 RESID 6 (K): N 127.520 127.520 126.926 0.594 RESID 6 (K): HA 5.367 5.367 5.316 0.051 RESID 6 (K): C 177.140 177.140 177.546 -0.406 RESID 6 (K): CA 54.520 54.520 53.801 0.719 RESID 6 (K): CB 35.050 35.050 33.386 1.664 RESID 6 (K): H 8.820 8.820 8.781 0.039 RESID 7 (T): N 115.400 115.400 114.686 0.714 RESID 7 (T): HA 4.970 4.970 4.589 0.381 RESID 7 (T): C 176.910 176.910 176.771 0.139 RESID 7 (T): CA 60.470 60.470 60.498 -0.028 RESID 7 (T): CB 70.630 70.630 69.930 0.700 RESID 7 (T): H 8.730 8.730 8.521 0.209 RESID 8 (L): N 121.330 121.330 120.459 0.871 RESID 8 (L): HA 4.310 4.310 4.258 0.052 RESID 8 (L): C 178.800 178.800 177.895 0.905 RESID 8 (L): CA 57.580 57.580 56.954 0.626 RESID 8 (L): CB 41.970 41.970 42.093 -0.122 RESID 8 (L): H 9.100 9.100 8.843 0.257 RESID 9 (T): N 105.590 105.590 108.889 -3.299 RESID 9 (T): HA 4.428 4.428 4.409 0.019 RESID 9 (T): C 175.520 175.520 175.727 -0.207 RESID 9 (T): CA 61.400 61.400 61.431 -0.031 RESID 9 (T): CB 69.140 69.140 69.733 -0.593 RESID 9 (T): H 7.630 7.630 7.532 0.098 RESID 10 (G): N 108.890 108.890 111.507 -2.617 RESID 10 (G): C 174.070 174.070 174.135 -0.065 RESID 10 (G): CA 45.460 45.460 45.767 -0.307 RESID 10 (G): H 7.810 7.810 7.737 0.073 RESID 11 (K): N 121.600 121.600 121.133 0.467 RESID 11 (K): HA 4.361 4.361 4.438 -0.077 RESID 11 (K): C 175.940 175.940 174.957 0.983 RESID 11 (K): CA 56.280 56.280 55.972 0.308 RESID 11 (K): CB 33.200 33.200 34.029 -0.829 RESID 11 (K): H 7.280 7.280 7.370 -0.090 RESID 12 (T): N 120.440 120.440 118.240 2.200 RESID 12 (T): HA 5.046 5.046 5.107 -0.061 RESID 12 (T): C 174.320 174.320 174.347 -0.027 RESID 12 (T): CA 62.390 62.390 61.069 1.321 RESID 12 (T): CB 69.910 69.910 69.604 0.306 RESID 12 (T): H 8.650 8.650 8.302 0.348 RESID 13 (I): N 127.110 127.110 127.155 -0.045 RESID 13 (I): HA 4.544 4.544 4.270 0.274 RESID 13 (I): C 175.220 175.220 176.377 -1.157 RESID 13 (I): CA 59.980 59.980 60.802 -0.822 RESID 13 (I): CB 40.950 40.950 37.892 3.058 RESID 13 (I): H 9.450 9.450 8.603 0.847 RESID 14 (T): N 121.520 121.520 117.635 3.885 RESID 14 (T): HA 4.964 4.964 4.685 0.279 RESID 14 (T): C 173.790 173.790 173.613 0.177 RESID 14 (T): CA 61.940 61.940 60.659 1.281 RESID 14 (T): CB 69.650 69.650 70.400 -0.750 RESID 14 (T): H 8.710 8.710 8.210 0.500 RESID 15 (L): N 124.800 124.800 127.257 -2.457 RESID 15 (L): HA 4.780 4.780 4.603 0.177 RESID 15 (L): C 174.670 174.670 175.843 -1.173 RESID 15 (L): CA 52.830 52.830 53.449 -0.619 RESID 15 (L): CB 47.070 47.070 43.746 3.324 RESID 15 (L): H 8.710 8.710 8.459 0.251 RESID 16 (E): N 122.160 122.160 124.115 -1.955 RESID 16 (E): HA 4.917 4.917 4.409 0.508 RESID 16 (E): C 175.860 175.860 175.280 0.580 RESID 16 (E): CA 54.820 54.820 55.148 -0.328 RESID 16 (E): CB 29.450 29.450 28.591 0.859 RESID 16 (E): H 8.140 8.140 8.663 -0.523 RESID 17 (V): N 117.210 117.210 120.098 -2.888 RESID 17 (V): HA 4.714 4.714 4.390 0.324 RESID 17 (V): C 174.160 174.160 175.093 -0.933 RESID 17 (V): CA 58.430 58.430 59.711 -1.281 RESID 17 (V): CB 36.400 36.400 34.342 2.058 RESID 17 (V): H 8.900 8.900 7.915 0.985 RESID 18 (E): N 118.990 118.990 121.118 -2.128 RESID 18 (E): HA 5.079 5.079 4.823 0.256 RESID 18 (E): C 176.160 176.160 175.382 0.778 RESID 18 (E): CA 52.720 52.720 52.934 -0.214 RESID 18 (E): CB 30.310 30.310 31.737 -1.427 RESID 18 (E): H 8.640 8.640 7.941 0.699 RESID 19 (P): HA 4.141 4.141 4.317 -0.176 RESID 19 (P): C 175.310 175.310 177.087 -1.777 RESID 19 (P): CA 65.470 65.470 65.175 0.295 RESID 19 (P): CB 31.950 31.950 32.047 -0.097 RESID 20 (S): N 103.400 103.400 110.692 -7.292 RESID 20 (S): HA 4.370 4.370 4.183 0.187 RESID 20 (S): C 174.660 174.660 174.866 -0.206 RESID 20 (S): CA 57.400 57.400 59.243 -1.843 RESID 20 (S): CB 63.370 63.370 62.937 0.433 RESID 20 (S): H 7.040 7.040 7.880 -0.840 RESID 21 (D): N 123.480 123.480 123.156 0.324 RESID 21 (D): HA 4.695 4.695 4.567 0.128 RESID 21 (D): C 176.360 176.360 175.612 0.748 RESID 21 (D): CA 55.700 55.700 55.904 -0.204 RESID 21 (D): CB 40.800 40.800 41.382 -0.582 RESID 21 (D): H 8.030 8.030 7.963 0.067 RESID 22 (T): N 108.800 108.800 114.401 -5.601 RESID 22 (T): HA 4.920 4.920 4.955 -0.035 RESID 22 (T): C 176.750 176.750 175.841 0.909 RESID 22 (T): CA 59.690 59.690 60.873 -1.183 RESID 22 (T): CB 71.200 71.200 71.079 0.121 RESID 22 (T): H 7.900 7.900 8.136 -0.236 RESID 23 (I): N 121.190 121.190 123.288 -2.098 RESID 23 (I): HA 3.657 3.657 3.713 -0.056 RESID 23 (I): C 179.040 179.040 177.673 1.367 RESID 23 (I): CA 62.260 62.260 62.683 -0.423 RESID 23 (I): CB 34.350 34.350 36.378 -2.028 RESID 23 (I): H 8.560 8.560 8.782 -0.222 RESID 24 (E): N 120.830 120.830 120.042 0.788 RESID 24 (E): HA 3.917 3.917 3.861 0.056 RESID 24 (E): C 178.640 178.640 178.431 0.209 RESID 24 (E): CA 60.220 60.220 59.901 0.319 RESID 24 (E): CB 28.280 28.280 29.458 -1.178 RESID 24 (E): H 9.760 9.760 8.439 1.321 RESID 25 (N): N 120.570 120.570 118.182 2.388 RESID 25 (N): HA 4.525 4.525 4.499 0.026 RESID 25 (N): C 178.380 178.380 177.964 0.416 RESID 25 (N): CA 56.060 56.060 56.017 0.042 RESID 25 (N): CB 38.450 38.450 38.213 0.237 RESID 25 (N): H 7.920 7.920 7.542 0.378 RESID 26 (V): N 121.710 121.710 118.356 3.354 RESID 26 (V): HA 3.397 3.397 3.626 -0.229 RESID 26 (V): C 177.950 177.950 178.215 -0.265 RESID 26 (V): CA 67.660 67.660 66.021 1.639 RESID 26 (V): CB 30.840 30.840 30.318 0.522 RESID 26 (V): H 8.070 8.070 8.246 -0.176 RESID 27 (K): N 118.860 118.860 120.599 -1.739 RESID 27 (K): HA 4.580 4.580 4.224 0.356 RESID 27 (K): C 180.550 180.550 179.239 1.311 RESID 27 (K): CA 59.250 59.250 59.567 -0.317 RESID 27 (K): CB 33.730 33.730 32.145 1.585 RESID 27 (K): H 8.560 8.560 8.235 0.325 RESID 28 (A): N 123.440 123.440 122.068 1.372 RESID 28 (A): HA 4.160 4.160 4.064 0.096 RESID 28 (A): C 180.300 180.300 179.251 1.049 RESID 28 (A): CA 55.370 55.370 55.020 0.350 RESID 28 (A): CB 17.710 17.710 18.354 -0.644 RESID 28 (A): H 8.060 8.060 8.253 -0.193 RESID 29 (K): N 119.940 119.940 120.376 -0.436 RESID 29 (K): HA 4.207 4.207 4.256 -0.049 RESID 29 (K): C 180.320 180.320 179.113 1.207 RESID 29 (K): CA 59.650 59.650 59.581 0.069 RESID 29 (K): CB 33.290 33.290 32.279 1.011 RESID 29 (K): H 7.850 7.850 7.409 0.441 RESID 30 (I): N 121.080 121.080 119.666 1.414 RESID 30 (I): HA 3.507 3.507 3.584 -0.077 RESID 30 (I): C 178.310 178.310 177.821 0.489 RESID 30 (I): CA 66.150 66.150 65.037 1.113 RESID 30 (I): CB 36.800 36.800 37.035 -0.235 RESID 30 (I): H 8.280 8.280 8.207 0.073 RESID 31 (Q): N 123.490 123.490 119.573 3.917 RESID 31 (Q): HA 3.829 3.829 4.087 -0.258 RESID 31 (Q): C 178.890 178.890 178.240 0.650 RESID 31 (Q): CA 60.000 60.000 59.167 0.833 RESID 31 (Q): CB 27.720 27.720 28.599 -0.879 RESID 31 (Q): H 8.580 8.580 8.160 0.420 RESID 32 (D): N 119.360 119.360 117.932 1.428 RESID 32 (D): HA 4.354 4.354 4.473 -0.119 RESID 32 (D): C 177.250 177.250 177.740 -0.490 RESID 32 (D): CA 57.190 57.190 56.431 0.759 RESID 32 (D): CB 40.580 40.580 40.704 -0.124 RESID 32 (D): H 8.010 8.010 8.167 -0.157 RESID 33 (K): N 115.130 115.130 119.010 -3.880 RESID 33 (K): HA 4.337 4.337 4.471 -0.134 RESID 33 (K): C 177.870 177.870 178.095 -0.225 RESID 33 (K): CA 58.050 58.050 57.081 0.969 RESID 33 (K): CB 34.170 34.170 33.924 0.246 RESID 33 (K): H 7.430 7.430 7.610 -0.180 RESID 34 (E): N 113.870 113.870 116.182 -2.312 RESID 34 (E): HA 4.625 4.625 4.447 0.178 RESID 34 (E): C 177.840 177.840 177.340 0.500 RESID 34 (E): CA 55.170 55.170 56.572 -1.402 RESID 34 (E): CB 32.660 32.660 31.683 0.977 RESID 34 (E): H 8.740 8.740 8.262 0.478 RESID 35 (G): N 108.650 108.650 109.108 -0.458 RESID 35 (G): C 173.960 173.960 174.097 -0.137 RESID 35 (G): CA 46.080 46.080 45.559 0.521 RESID 35 (G): H 8.530 8.530 8.305 0.225 RESID 36 (I): N 119.880 119.880 121.319 -1.439 RESID 36 (I): HA 4.445 4.445 4.398 0.047 RESID 36 (I): C 173.590 173.590 174.336 -0.746 RESID 36 (I): CA 57.750 57.750 57.563 0.187 RESID 36 (I): CB 40.580 40.580 39.058 1.522 RESID 36 (I): H 6.150 6.150 7.561 -1.411 RESID 37 (P): HA 4.634 4.634 4.672 -0.038 RESID 37 (P): C 176.940 176.940 176.173 0.767 RESID 37 (P): CA 61.660 61.660 61.634 0.026 RESID 37 (P): CB 31.850 31.850 31.278 0.572 RESID 38 (P): HA 4.117 4.117 4.215 -0.098 RESID 38 (P): C 178.320 178.320 178.230 0.090 RESID 38 (P): CA 66.260 66.260 65.544 0.716 RESID 38 (P): CB 32.890 32.890 31.836 1.054 RESID 39 (D): N 113.380 113.380 115.224 -1.844 RESID 39 (D): HA 4.430 4.430 4.315 0.115 RESID 39 (D): C 177.090 177.090 177.932 -0.842 RESID 39 (D): CA 55.640 55.640 56.730 -1.089 RESID 39 (D): CB 39.540 39.540 40.336 -0.796 RESID 39 (D): H 8.550 8.550 8.576 -0.026 RESID 40 (Q): N 116.780 116.780 117.050 -0.270 RESID 40 (Q): HA 4.464 4.464 4.233 0.231 RESID 40 (Q): C 175.380 175.380 176.452 -1.072 RESID 40 (Q): CA 55.640 55.640 57.001 -1.361 RESID 40 (Q): CB 30.140 30.140 29.515 0.625 RESID 40 (Q): H 7.820 7.820 7.884 -0.064 RESID 41 (Q): N 117.720 117.720 119.382 -1.662 RESID 41 (Q): HA 4.244 4.244 4.271 -0.027 RESID 41 (Q): C 176.300 176.300 175.338 0.962 RESID 41 (Q): CA 56.470 56.470 56.545 -0.075 RESID 41 (Q): CB 31.650 31.650 28.788 2.862 RESID 41 (Q): H 7.480 7.480 7.433 0.047 RESID 42 (R): N 122.680 122.680 122.121 0.559 RESID 42 (R): HA 4.500 4.500 4.602 -0.102 RESID 42 (R): C 174.050 174.050 174.935 -0.885 RESID 42 (R): CA 55.050 55.050 54.670 0.380 RESID 42 (R): CB 31.750 31.750 33.075 -1.325 RESID 42 (R): H 8.530 8.530 8.094 0.436 RESID 43 (L): N 124.040 124.040 125.094 -1.054 RESID 43 (L): C 175.290 175.290 175.784 -0.494 RESID 43 (L): CA 52.980 52.980 53.596 -0.616 RESID 43 (L): CB 45.790 45.790 44.319 1.471 RESID 43 (L): H 8.820 8.820 8.813 0.007 RESID 44 (I): N 121.920 121.920 121.277 0.643 RESID 44 (I): HA 4.992 4.992 5.132 -0.140 RESID 44 (I): C 176.060 176.060 174.421 1.639 RESID 44 (I): CA 58.980 58.980 59.971 -0.991 RESID 44 (I): CB 41.420 41.420 40.567 0.853 RESID 44 (I): H 9.030 9.030 8.097 0.933 RESID 45 (F): N 125.390 125.390 127.256 -1.866 RESID 45 (F): HA 5.045 5.045 4.871 0.174 RESID 45 (F): C 174.470 174.470 174.113 0.357 RESID 45 (F): CA 57.020 57.020 56.620 0.401 RESID 45 (F): CB 43.760 43.760 43.579 0.181 RESID 45 (F): H 8.830 8.830 8.614 0.216 RESID 46 (A): N 132.200 132.200 129.315 2.885 RESID 46 (A): HA 3.690 3.690 3.638 0.052 RESID 46 (A): C 177.290 177.290 177.553 -0.263 RESID 46 (A): CA 52.540 52.540 52.965 -0.425 RESID 46 (A): CB 16.570 16.570 16.572 -0.002 RESID 46 (A): H 8.810 8.810 8.421 0.389 RESID 47 (G): N 102.340 102.340 103.991 -1.651 RESID 47 (G): C 173.810 173.810 174.722 -0.912 RESID 47 (G): CA 45.350 45.350 45.377 -0.027 RESID 47 (G): H 8.130 8.130 8.413 -0.283 RESID 48 (K): N 121.570 121.570 122.716 -1.146 RESID 48 (K): HA 4.622 4.622 4.517 0.105 RESID 48 (K): C 174.700 174.700 175.864 -1.164 RESID 48 (K): CA 54.550 54.550 55.036 -0.486 RESID 48 (K): CB 34.530 34.530 33.359 1.171 RESID 48 (K): H 7.980 7.980 7.845 0.135 RESID 49 (Q): N 122.410 122.410 123.622 -1.212 RESID 49 (Q): HA 4.560 4.560 4.311 0.249 RESID 49 (Q): C 175.670 175.670 175.638 0.032 RESID 49 (Q): CA 55.740 55.740 56.656 -0.916 RESID 49 (Q): CB 29.000 29.000 29.457 -0.457 RESID 49 (Q): H 8.600 8.600 8.615 -0.015 RESID 50 (L): N 125.520 125.520 125.689 -0.169 RESID 50 (L): HA 4.090 4.090 4.257 -0.167 RESID 50 (L): C 176.660 176.660 175.555 1.105 RESID 50 (L): CA 54.240 54.240 53.843 0.397 RESID 50 (L): CB 41.570 41.570 42.930 -1.360 RESID 50 (L): H 8.530 8.530 8.566 -0.036 RESID 51 (E): N 122.940 122.940 122.612 0.328 RESID 51 (E): HA 4.488 4.488 4.575 -0.087 RESID 51 (E): C 175.870 175.870 176.042 -0.172 RESID 51 (E): CA 55.960 55.960 55.071 0.889 RESID 51 (E): CB 31.570 31.570 33.187 -1.617 RESID 51 (E): H 8.400 8.400 8.612 -0.212 RESID 52 (D): N 120.030 120.030 125.532 -5.502 RESID 52 (D): HA 4.359 4.359 4.493 -0.134 RESID 52 (D): C 177.330 177.330 177.337 -0.007 RESID 52 (D): CA 56.960 56.960 56.878 0.082 RESID 52 (D): CB 40.850 40.850 40.857 -0.007 RESID 52 (D): H 8.160 8.160 8.728 -0.568 RESID 53 (G): N 106.660 106.660 105.617 1.043 RESID 53 (G): C 174.870 174.870 174.314 0.556 RESID 53 (G): CA 45.170 45.170 45.027 0.143 RESID 53 (G): H 9.390 9.390 8.515 0.875 RESID 54 (R): N 119.050 119.050 119.940 -0.890 RESID 54 (R): HA 4.695 4.695 4.795 -0.100 RESID 54 (R): C 175.350 175.350 174.918 0.432 RESID 54 (R): CA 54.390 54.390 54.260 0.130 RESID 54 (R): CB 32.650 32.650 33.143 -0.493 RESID 54 (R): H 7.460 7.460 7.595 -0.135 RESID 55 (T): N 108.400 108.400 112.825 -4.425 RESID 55 (T): HA 5.240 5.240 5.044 0.196 RESID 55 (T): C 176.560 176.560 176.460 0.100 RESID 55 (T): CA 59.690 59.690 60.583 -0.893 RESID 55 (T): CB 72.260 72.260 70.433 1.827 RESID 55 (T): H 8.730 8.730 8.244 0.486 RESID 56 (L): N 117.920 117.920 121.246 -3.326 RESID 56 (L): HA 4.060 4.060 3.959 0.101 RESID 56 (L): C 180.810 180.810 178.578 2.232 RESID 56 (L): CA 58.710 58.710 58.636 0.073 RESID 56 (L): CB 40.370 40.370 41.299 -0.929 RESID 56 (L): H 8.140 8.140 8.661 -0.521 RESID 57 (S): N 113.330 113.330 112.799 0.531 RESID 57 (S): HA 4.370 4.370 4.083 0.287 RESID 57 (S): C 178.310 178.310 176.817 1.493 RESID 57 (S): CA 61.080 61.080 61.327 -0.247 RESID 57 (S): CB 62.530 62.530 62.464 0.066 RESID 57 (S): H 8.470 8.470 8.110 0.360 RESID 58 (D): N 124.190 124.190 122.343 1.847 RESID 58 (D): HA 4.296 4.296 4.341 -0.045 RESID 58 (D): C 177.400 177.400 177.140 0.260 RESID 58 (D): CA 57.180 57.180 56.503 0.677 RESID 58 (D): CB 40.100 40.100 40.783 -0.683 RESID 58 (D): H 7.930 7.930 7.857 0.073 RESID 59 (Y): N 115.510 115.510 116.800 -1.290 RESID 59 (Y): HA 4.670 4.670 4.466 0.204 RESID 59 (Y): C 174.700 174.700 175.064 -0.364 RESID 59 (Y): CA 58.250 58.250 58.372 -0.122 RESID 59 (Y): CB 40.070 40.070 38.210 1.860 RESID 59 (Y): H 7.250 7.250 7.361 -0.111 RESID 60 (N): N 115.900 115.900 114.136 1.764 RESID 60 (N): HA 4.355 4.355 4.348 0.007 RESID 60 (N): C 174.340 174.340 174.710 -0.370 RESID 60 (N): CA 54.120 54.120 54.187 -0.067 RESID 60 (N): CB 37.410 37.410 37.287 0.123 RESID 60 (N): H 8.150 8.150 7.647 0.503 RESID 61 (I): N 118.600 118.600 120.302 -1.702 RESID 61 (I): HA 3.393 3.393 3.787 -0.394 RESID 61 (I): C 174.610 174.610 175.277 -0.667 RESID 61 (I): CA 62.420 62.420 62.656 -0.236 RESID 61 (I): CB 36.740 36.740 37.623 -0.883 RESID 61 (I): H 7.250 7.250 7.650 -0.400 RESID 62 (Q): N 124.740 124.740 125.377 -0.637 RESID 62 (Q): HA 4.506 4.506 4.747 -0.241 RESID 62 (Q): C 175.970 175.970 175.719 0.251 RESID 62 (Q): CA 53.660 53.660 53.367 0.293 RESID 62 (Q): CB 31.650 31.650 32.125 -0.475 RESID 62 (Q): H 7.610 7.610 7.945 -0.335 RESID 63 (K): N 120.300 120.300 123.588 -3.288 RESID 63 (K): HA 4.001 4.001 3.977 0.024 RESID 63 (K): C 175.810 175.810 177.123 -1.313 RESID 63 (K): CA 57.790 57.790 58.004 -0.214 RESID 63 (K): CB 32.650 32.650 31.999 0.651 RESID 63 (K): H 8.490 8.490 8.659 -0.169 RESID 64 (E): N 113.950 113.950 118.892 -4.942 RESID 64 (E): HA 3.465 3.465 4.007 -0.542 RESID 64 (E): C 175.250 175.250 175.227 0.023 RESID 64 (E): CA 57.890 57.890 57.797 0.093 RESID 64 (E): CB 25.900 25.900 28.657 -2.757 RESID 64 (E): H 9.280 9.280 8.721 0.559 RESID 65 (S): N 114.730 114.730 114.944 -0.214 RESID 65 (S): HA 4.640 4.640 4.555 0.085 RESID 65 (S): C 172.160 172.160 173.998 -1.838 RESID 65 (S): CA 60.890 60.890 59.410 1.480 RESID 65 (S): CB 64.910 64.910 64.068 0.842 RESID 65 (S): H 7.670 7.670 7.563 0.107 RESID 66 (T): N 117.110 117.110 119.702 -2.592 RESID 66 (T): HA 5.270 5.270 4.920 0.350 RESID 66 (T): C 173.950 173.950 173.815 0.135 RESID 66 (T): CA 62.340 62.340 62.133 0.207 RESID 66 (T): CB 70.080 70.080 69.856 0.224 RESID 66 (T): H 8.730 8.730 8.626 0.104 RESID 67 (L): N 127.110 127.110 127.726 -0.616 RESID 67 (L): HA 5.060 5.060 4.943 0.117 RESID 67 (L): C 175.770 175.770 176.533 -0.763 RESID 67 (L): CA 53.900 53.900 53.669 0.231 RESID 67 (L): CB 44.260 44.260 43.177 1.083 RESID 67 (L): H 9.410 9.410 9.026 0.384 RESID 68 (H): N 118.380 118.380 118.191 0.189 RESID 68 (H): HA 5.240 5.240 5.653 -0.413 RESID 68 (H): C 173.150 173.150 173.711 -0.561 RESID 68 (H): CA 55.000 55.000 52.805 2.195 RESID 68 (H): CB 30.530 30.530 32.835 -2.305 RESID 68 (H): H 9.230 9.230 8.120 1.110 RESID 69 (L): N 124.460 124.460 122.458 2.002 RESID 69 (L): HA 5.190 5.190 5.346 -0.156 RESID 69 (L): C 175.270 175.270 175.370 -0.100 RESID 69 (L): CA 53.890 53.890 54.491 -0.601 RESID 69 (L): CB 44.380 44.380 44.733 -0.353 RESID 69 (L): H 8.340 8.340 8.045 0.295 RESID 70 (V): N 126.940 126.940 125.623 1.317 RESID 70 (V): HA 4.350 4.350 4.508 -0.158 RESID 70 (V): C 174.000 174.000 174.059 -0.059 RESID 70 (V): CA 60.800 60.800 60.044 0.756 RESID 70 (V): CB 34.910 34.910 34.842 0.068 RESID 70 (V): H 9.200 9.200 8.637 0.563 RESID 71 (L): N 123.130 123.130 127.809 -4.679 RESID 71 (L): HA 5.060 5.060 4.746 0.314 RESID 71 (L): C 177.830 177.830 177.037 0.793 RESID 71 (L): CA 53.940 53.940 54.201 -0.261 RESID 71 (L): CB 42.850 42.850 42.323 0.527 RESID 71 (L): H 8.120 8.120 8.489 -0.369 RESID 72 (R): N 123.490 123.490 125.244 -1.754 RESID 72 (R): HA 4.301 4.301 4.347 -0.046 RESID 72 (R): C 175.350 175.350 176.047 -0.697 RESID 72 (R): CA 55.610 55.610 55.480 0.130 RESID 72 (R): CB 31.350 31.350 31.412 -0.062 RESID 72 (R): H 8.580 8.580 7.860 0.720 N HA C CA CB H RESID 3 (I): -0.270 0.067 -0.965 -0.061 0.801 0.287 RESID 4 (F): -1.842 0.571 0.300 -0.770 -0.721 0.573 RESID 5 (V): -1.067 0.055 -0.880 -0.667 0.445 1.048 RESID 6 (K): 0.594 0.051 -0.406 0.719 1.664 0.039 RESID 7 (T): 0.714 0.381 0.139 -0.028 0.700 0.209 RESID 8 (L): 0.871 0.052 0.905 0.626 -0.122 0.257 RESID 9 (T): -3.299 0.019 -0.207 -0.031 -0.593 0.098 RESID 10 (G): -2.617 ----- -0.065 -0.307 ----- 0.073 RESID 11 (K): 0.467 -0.077 0.983 0.308 -0.829 -0.090 RESID 12 (T): 2.200 -0.061 -0.027 1.321 0.306 0.348 RESID 13 (I): -0.045 0.274 -1.157 -0.822 3.058 0.847 RESID 14 (T): 3.885 0.279 0.177 1.281 -0.750 0.500 RESID 15 (L): -2.457 0.177 -1.173 -0.619 3.324 0.251 RESID 16 (E): -1.955 0.508 0.580 -0.328 0.859 -0.523 RESID 17 (V): -2.888 0.324 -0.933 -1.281 2.058 0.985 RESID 18 (E): -2.128 0.256 0.778 -0.214 -1.427 0.699 RESID 19 (P): ----- -0.176 -1.777 0.295 -0.097 ----- RESID 20 (S): -7.292 0.187 -0.206 -1.843 0.433 -0.840 RESID 21 (D): 0.324 0.128 0.748 -0.204 -0.582 0.067 RESID 22 (T): -5.601 -0.035 0.909 -1.183 0.121 -0.236 RESID 23 (I): -2.098 -0.056 1.367 -0.423 -2.028 -0.222 RESID 24 (E): 0.788 0.056 0.209 0.319 -1.178 1.321 RESID 25 (N): 2.388 0.026 0.416 0.042 0.237 0.378 RESID 26 (V): 3.354 -0.229 -0.265 1.639 0.522 -0.176 RESID 27 (K): -1.739 0.356 1.311 -0.317 1.585 0.325 RESID 28 (A): 1.372 0.096 1.049 0.350 -0.644 -0.193 RESID 29 (K): -0.436 -0.049 1.207 0.069 1.011 0.441 RESID 30 (I): 1.414 -0.077 0.489 1.113 -0.235 0.073 RESID 31 (Q): 3.917 -0.258 0.650 0.833 -0.879 0.420 RESID 32 (D): 1.428 -0.119 -0.490 0.759 -0.124 -0.157 RESID 33 (K): -3.880 -0.134 -0.225 0.969 0.246 -0.180 RESID 34 (E): -2.312 0.178 0.500 -1.402 0.977 0.478 RESID 35 (G): -0.458 ----- -0.137 0.521 ----- 0.225 RESID 36 (I): -1.439 0.047 -0.746 0.187 1.522 -1.411 RESID 37 (P): ----- -0.038 0.767 0.026 0.572 ----- RESID 38 (P): ----- -0.098 0.090 0.716 1.054 ----- RESID 39 (D): -1.844 0.115 -0.842 -1.089 -0.796 -0.026 RESID 40 (Q): -0.270 0.231 -1.072 -1.361 0.625 -0.064 RESID 41 (Q): -1.662 -0.027 0.962 -0.075 2.862 0.047 RESID 42 (R): 0.559 -0.102 -0.885 0.380 -1.325 0.436 RESID 43 (L): -1.054 ----- -0.494 -0.616 1.471 0.007 RESID 44 (I): 0.643 -0.140 1.639 -0.991 0.853 0.933 RESID 45 (F): -1.866 0.174 0.357 0.401 0.181 0.216 RESID 46 (A): 2.885 0.052 -0.263 -0.425 -0.002 0.389 RESID 47 (G): -1.651 ----- -0.912 -0.027 ----- -0.283 RESID 48 (K): -1.146 0.105 -1.164 -0.486 1.171 0.135 RESID 49 (Q): -1.212 0.249 0.032 -0.916 -0.457 -0.015 RESID 50 (L): -0.169 -0.167 1.105 0.397 -1.360 -0.036 RESID 51 (E): 0.328 -0.087 -0.172 0.889 -1.617 -0.212 RESID 52 (D): -5.502 -0.134 -0.007 0.082 -0.007 -0.568 RESID 53 (G): 1.043 ----- 0.556 0.143 ----- 0.875 RESID 54 (R): -0.890 -0.100 0.432 0.130 -0.493 -0.135 RESID 55 (T): -4.425 0.196 0.100 -0.893 1.827 0.486 RESID 56 (L): -3.326 0.101 2.232 0.073 -0.929 -0.521 RESID 57 (S): 0.531 0.287 1.493 -0.247 0.066 0.360 RESID 58 (D): 1.847 -0.045 0.260 0.677 -0.683 0.073 RESID 59 (Y): -1.290 0.204 -0.364 -0.122 1.860 -0.111 RESID 60 (N): 1.764 0.007 -0.370 -0.067 0.123 0.503 RESID 61 (I): -1.702 -0.394 -0.667 -0.236 -0.883 -0.400 RESID 62 (Q): -0.637 -0.241 0.251 0.293 -0.475 -0.335 RESID 63 (K): -3.288 0.024 -1.313 -0.214 0.651 -0.169 RESID 64 (E): -4.942 -0.542 0.023 0.093 -2.757 0.559 RESID 65 (S): -0.214 0.085 -1.838 1.480 0.842 0.107 RESID 66 (T): -2.592 0.350 0.135 0.207 0.224 0.104 RESID 67 (L): -0.616 0.117 -0.763 0.231 1.083 0.384 RESID 68 (H): 0.189 -0.413 -0.561 2.195 -2.305 1.110 RESID 69 (L): 2.002 -0.156 -0.100 -0.601 -0.353 0.295 RESID 70 (V): 1.317 -0.158 -0.059 0.756 0.068 0.563 RESID 71 (L): -4.679 0.314 0.793 -0.261 0.527 -0.369 RESID 72 (R): -1.754 -0.046 -0.697 0.130 -0.062 0.720 DATA CS_STAT_INFO N RMS: 2.407 ppm Count: 68 Average Difference: 0.785 +/- 2.292 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 74 Average Difference: -0.069 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.819 ppm Count: 71 Average Difference: -0.028 +/- 0.825 ppm DATA CS_STAT_INFO CA RMS: 0.745 ppm Count: 71 Average Difference: -0.018 +/- 0.750 ppm DATA CS_STAT_INFO CB RMS: 1.194 ppm Count: 67 Average Difference: -0.181 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 68 Average Difference: -0.168 +/- 0.471 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 123.959 -0.739 RESID 2 (Q): HA 5.249 5.249 5.096 0.153 RESID 2 (Q): C 175.920 175.920 174.861 1.059 RESID 2 (Q): CA 55.080 55.080 54.967 0.113 RESID 2 (Q): CB 30.760 30.760 30.442 0.318 RESID 2 (Q): H 8.900 8.900 8.553 0.347 RESID 3 (I): N 115.340 115.340 117.874 -2.534 RESID 3 (I): HA 4.213 4.213 4.156 0.057 RESID 3 (I): C 172.450 172.450 173.407 -0.957 RESID 3 (I): CA 59.570 59.570 59.551 0.019 RESID 3 (I): CB 42.210 42.210 41.442 0.768 RESID 3 (I): H 8.320 8.320 8.564 -0.244 RESID 4 (F): N 118.110 118.110 119.624 -1.514 RESID 4 (F): HA 5.630 5.630 5.620 0.010 RESID 4 (F): C 175.320 175.320 175.299 0.021 RESID 4 (F): CA 55.210 55.210 54.814 0.396 RESID 4 (F): CB 41.480 41.480 42.084 -0.604 RESID 4 (F): H 8.610 8.610 7.877 0.733 RESID 5 (V): N 121.000 121.000 123.800 -2.800 RESID 5 (V): HA 4.725 4.725 4.902 -0.177 RESID 5 (V): C 174.870 174.870 175.429 -0.559 RESID 5 (V): CA 60.620 60.620 61.321 -0.701 RESID 5 (V): CB 34.230 34.230 33.306 0.924 RESID 5 (V): H 9.300 9.300 9.297 0.003 RESID 6 (K): N 127.520 127.520 129.066 -1.546 RESID 6 (K): HA 5.367 5.367 4.902 0.465 RESID 6 (K): C 177.140 177.140 176.603 0.537 RESID 6 (K): CA 54.520 54.520 55.693 -1.173 RESID 6 (K): CB 35.050 35.050 33.910 1.140 RESID 6 (K): H 8.820 8.820 9.300 -0.480 RESID 7 (T): N 115.400 115.400 114.220 1.180 RESID 7 (T): HA 4.970 4.970 5.051 -0.081 RESID 7 (T): C 176.910 176.910 176.835 0.075 RESID 7 (T): CA 60.470 60.470 59.497 0.973 RESID 7 (T): CB 70.630 70.630 71.674 -1.044 RESID 7 (T): H 8.730 8.730 7.964 0.766 RESID 8 (L): N 121.330 121.330 120.437 0.893 RESID 8 (L): HA 4.310 4.310 4.268 0.042 RESID 8 (L): C 178.800 178.800 178.156 0.644 RESID 8 (L): CA 57.580 57.580 57.571 0.009 RESID 8 (L): CB 41.970 41.970 41.629 0.341 RESID 8 (L): H 9.100 9.100 8.889 0.211 RESID 9 (T): N 105.590 105.590 108.591 -3.001 RESID 9 (T): HA 4.428 4.428 4.411 0.017 RESID 9 (T): C 175.520 175.520 176.021 -0.501 RESID 9 (T): CA 61.400 61.400 61.442 -0.042 RESID 9 (T): CB 69.140 69.140 69.363 -0.223 RESID 9 (T): H 7.630 7.630 7.835 -0.205 RESID 10 (G): N 108.890 108.890 111.870 -2.980 RESID 10 (G): C 174.070 174.070 174.107 -0.037 RESID 10 (G): CA 45.460 45.460 45.173 0.287 RESID 10 (G): H 7.810 7.810 8.145 -0.335 RESID 11 (K): N 121.600 121.600 121.046 0.554 RESID 11 (K): HA 4.361 4.361 4.130 0.231 RESID 11 (K): C 175.940 175.940 175.148 0.792 RESID 11 (K): CA 56.280 56.280 57.126 -0.846 RESID 11 (K): CB 33.200 33.200 32.728 0.472 RESID 11 (K): H 7.280 7.280 7.692 -0.412 RESID 12 (T): N 120.440 120.440 115.691 4.749 RESID 12 (T): HA 5.046 5.046 4.944 0.102 RESID 12 (T): C 174.320 174.320 173.950 0.370 RESID 12 (T): CA 62.390 62.390 61.854 0.536 RESID 12 (T): CB 69.910 69.910 70.922 -1.012 RESID 12 (T): H 8.650 8.650 8.134 0.516 RESID 13 (I): N 127.110 127.110 128.169 -1.059 RESID 13 (I): HA 4.544 4.544 4.427 0.117 RESID 13 (I): C 175.220 175.220 175.036 0.184 RESID 13 (I): CA 59.980 59.980 60.213 -0.233 RESID 13 (I): CB 40.950 40.950 40.782 0.168 RESID 13 (I): H 9.450 9.450 9.074 0.376 RESID 14 (T): N 121.520 121.520 124.028 -2.508 RESID 14 (T): HA 4.964 4.964 4.947 0.017 RESID 14 (T): C 173.790 173.790 173.764 0.026 RESID 14 (T): CA 61.940 61.940 62.056 -0.116 RESID 14 (T): CB 69.650 69.650 70.003 -0.353 RESID 14 (T): H 8.710 8.710 8.594 0.116 RESID 15 (L): N 124.800 124.800 126.843 -2.043 RESID 15 (L): HA 4.780 4.780 4.693 0.087 RESID 15 (L): C 174.670 174.670 174.924 -0.254 RESID 15 (L): CA 52.830 52.830 53.941 -1.111 RESID 15 (L): CB 47.070 47.070 46.191 0.878 RESID 15 (L): H 8.710 8.710 8.479 0.231 RESID 16 (E): N 122.160 122.160 123.537 -1.377 RESID 16 (E): HA 4.917 4.917 4.527 0.390 RESID 16 (E): C 175.860 175.860 176.015 -0.155 RESID 16 (E): CA 54.820 54.820 55.598 -0.778 RESID 16 (E): CB 29.450 29.450 30.221 -0.771 RESID 16 (E): H 8.140 8.140 8.703 -0.563 RESID 17 (V): N 117.210 117.210 120.418 -3.208 RESID 17 (V): HA 4.714 4.714 4.580 0.134 RESID 17 (V): C 174.160 174.160 175.150 -0.990 RESID 17 (V): CA 58.430 58.430 59.448 -1.018 RESID 17 (V): CB 36.400 36.400 35.448 0.952 RESID 17 (V): H 8.900 8.900 8.556 0.344 RESID 18 (E): N 118.990 118.990 119.668 -0.678 RESID 18 (E): HA 5.079 5.079 4.941 0.138 RESID 18 (E): C 176.160 176.160 175.356 0.804 RESID 18 (E): CA 52.720 52.720 52.863 -0.143 RESID 18 (E): CB 30.310 30.310 31.977 -1.667 RESID 18 (E): H 8.640 8.640 8.804 -0.164 RESID 19 (P): HA 4.141 4.141 4.321 -0.180 RESID 19 (P): C 175.310 175.310 177.844 -2.534 RESID 19 (P): CA 65.470 65.470 65.129 0.341 RESID 19 (P): CB 31.950 31.950 31.848 0.103 RESID 20 (S): N 103.400 103.400 111.109 -7.709 RESID 20 (S): HA 4.370 4.370 4.305 0.065 RESID 20 (S): C 174.660 174.660 174.605 0.055 RESID 20 (S): CA 57.400 57.400 59.314 -1.914 RESID 20 (S): CB 63.370 63.370 63.207 0.163 RESID 20 (S): H 7.040 7.040 7.962 -0.922 RESID 21 (D): N 123.480 123.480 122.487 0.993 RESID 21 (D): HA 4.695 4.695 4.587 0.108 RESID 21 (D): C 176.360 176.360 176.039 0.321 RESID 21 (D): CA 55.700 55.700 56.336 -0.636 RESID 21 (D): CB 40.800 40.800 41.959 -1.159 RESID 21 (D): H 8.030 8.030 7.816 0.214 RESID 22 (T): N 108.800 108.800 113.924 -5.124 RESID 22 (T): HA 4.920 4.920 4.774 0.146 RESID 22 (T): C 176.750 176.750 176.392 0.358 RESID 22 (T): CA 59.690 59.690 60.884 -1.194 RESID 22 (T): CB 71.200 71.200 69.983 1.217 RESID 22 (T): H 7.900 7.900 8.500 -0.600 RESID 23 (I): N 121.190 121.190 122.380 -1.190 RESID 23 (I): HA 3.657 3.657 3.676 -0.019 RESID 23 (I): C 179.040 179.040 177.904 1.136 RESID 23 (I): CA 62.260 62.260 63.494 -1.234 RESID 23 (I): CB 34.350 34.350 36.020 -1.670 RESID 23 (I): H 8.560 8.560 8.910 -0.350 RESID 24 (E): N 120.830 120.830 119.957 0.873 RESID 24 (E): HA 3.917 3.917 4.048 -0.131 RESID 24 (E): C 178.640 178.640 178.492 0.148 RESID 24 (E): CA 60.220 60.220 59.288 0.932 RESID 24 (E): CB 28.280 28.280 29.623 -1.343 RESID 24 (E): H 9.760 9.760 8.429 1.331 RESID 25 (N): N 120.570 120.570 119.034 1.536 RESID 25 (N): HA 4.525 4.525 4.456 0.069 RESID 25 (N): C 178.380 178.380 177.941 0.439 RESID 25 (N): CA 56.060 56.060 56.173 -0.113 RESID 25 (N): CB 38.450 38.450 38.450 0.000 RESID 25 (N): H 7.920 7.920 8.046 -0.126 RESID 26 (V): N 121.710 121.710 121.300 0.410 RESID 26 (V): HA 3.397 3.397 3.485 -0.088 RESID 26 (V): C 177.950 177.950 177.310 0.640 RESID 26 (V): CA 67.660 67.660 66.694 0.966 RESID 26 (V): CB 30.840 30.840 31.313 -0.473 RESID 26 (V): H 8.070 8.070 8.285 -0.215 RESID 27 (K): N 118.860 118.860 119.262 -0.402 RESID 27 (K): HA 4.580 4.580 4.117 0.463 RESID 27 (K): C 180.550 180.550 179.194 1.356 RESID 27 (K): CA 59.250 59.250 59.454 -0.204 RESID 27 (K): CB 33.730 33.730 32.343 1.387 RESID 27 (K): H 8.560 8.560 7.719 0.841 RESID 28 (A): N 123.440 123.440 120.536 2.904 RESID 28 (A): HA 4.160 4.160 3.962 0.198 RESID 28 (A): C 180.300 180.300 179.252 1.048 RESID 28 (A): CA 55.370 55.370 55.371 -0.001 RESID 28 (A): CB 17.710 17.710 18.334 -0.624 RESID 28 (A): H 8.060 8.060 8.453 -0.393 RESID 29 (K): N 119.940 119.940 118.251 1.689 RESID 29 (K): HA 4.207 4.207 4.035 0.172 RESID 29 (K): C 180.320 180.320 179.035 1.285 RESID 29 (K): CA 59.650 59.650 59.107 0.543 RESID 29 (K): CB 33.290 33.290 32.173 1.117 RESID 29 (K): H 7.850 7.850 7.563 0.287 RESID 30 (I): N 121.080 121.080 120.802 0.278 RESID 30 (I): HA 3.507 3.507 3.637 -0.130 RESID 30 (I): C 178.310 178.310 177.395 0.915 RESID 30 (I): CA 66.150 66.150 65.242 0.908 RESID 30 (I): CB 36.800 36.800 37.681 -0.881 RESID 30 (I): H 8.280 8.280 7.578 0.702 RESID 31 (Q): N 123.490 123.490 120.195 3.295 RESID 31 (Q): HA 3.829 3.829 4.088 -0.259 RESID 31 (Q): C 178.890 178.890 178.091 0.799 RESID 31 (Q): CA 60.000 60.000 59.189 0.811 RESID 31 (Q): CB 27.720 27.720 28.495 -0.775 RESID 31 (Q): H 8.580 8.580 8.064 0.516 RESID 32 (D): N 119.360 119.360 119.184 0.176 RESID 32 (D): HA 4.354 4.354 4.404 -0.050 RESID 32 (D): C 177.250 177.250 177.988 -0.738 RESID 32 (D): CA 57.190 57.190 56.785 0.405 RESID 32 (D): CB 40.580 40.580 40.924 -0.344 RESID 32 (D): H 8.010 8.010 8.133 -0.123 RESID 33 (K): N 115.130 115.130 119.205 -4.075 RESID 33 (K): HA 4.337 4.337 4.225 0.112 RESID 33 (K): C 177.870 177.870 178.034 -0.164 RESID 33 (K): CA 58.050 58.050 57.800 0.250 RESID 33 (K): CB 34.170 34.170 33.452 0.718 RESID 33 (K): H 7.430 7.430 7.566 -0.136 RESID 34 (E): N 113.870 113.870 115.059 -1.189 RESID 34 (E): HA 4.625 4.625 4.532 0.093 RESID 34 (E): C 177.840 177.840 176.097 1.743 RESID 34 (E): CA 55.170 55.170 55.722 -0.552 RESID 34 (E): CB 32.660 32.660 30.747 1.913 RESID 34 (E): H 8.740 8.740 8.085 0.655 RESID 35 (G): N 108.650 108.650 109.290 -0.640 RESID 35 (G): C 173.960 173.960 174.617 -0.657 RESID 35 (G): CA 46.080 46.080 46.165 -0.085 RESID 35 (G): H 8.530 8.530 7.966 0.564 RESID 36 (I): N 119.880 119.880 121.073 -1.193 RESID 36 (I): HA 4.445 4.445 4.460 -0.015 RESID 36 (I): C 173.590 173.590 174.208 -0.618 RESID 36 (I): CA 57.750 57.750 56.626 1.124 RESID 36 (I): CB 40.580 40.580 37.493 3.087 RESID 36 (I): H 6.150 6.150 7.631 -1.481 RESID 37 (P): HA 4.634 4.634 4.864 -0.230 RESID 37 (P): C 176.940 176.940 176.175 0.765 RESID 37 (P): CA 61.660 61.660 61.080 0.580 RESID 37 (P): CB 31.850 31.850 31.512 0.338 RESID 38 (P): HA 4.117 4.117 4.115 0.002 RESID 38 (P): C 178.320 178.320 178.154 0.166 RESID 38 (P): CA 66.260 66.260 65.719 0.541 RESID 38 (P): CB 32.890 32.890 31.592 1.298 RESID 39 (D): N 113.380 113.380 117.186 -3.806 RESID 39 (D): HA 4.430 4.430 4.181 0.249 RESID 39 (D): C 177.090 177.090 177.692 -0.602 RESID 39 (D): CA 55.640 55.640 57.430 -1.790 RESID 39 (D): CB 39.540 39.540 40.539 -0.999 RESID 39 (D): H 8.550 8.550 8.575 -0.025 RESID 40 (Q): N 116.780 116.780 116.886 -0.106 RESID 40 (Q): HA 4.464 4.464 4.270 0.194 RESID 40 (Q): C 175.380 175.380 176.291 -0.911 RESID 40 (Q): CA 55.640 55.640 55.989 -0.349 RESID 40 (Q): CB 30.140 30.140 29.284 0.856 RESID 40 (Q): H 7.820 7.820 7.713 0.107 RESID 41 (Q): N 117.720 117.720 119.540 -1.820 RESID 41 (Q): HA 4.244 4.244 4.272 -0.028 RESID 41 (Q): C 176.300 176.300 175.268 1.032 RESID 41 (Q): CA 56.470 56.470 56.584 -0.114 RESID 41 (Q): CB 31.650 31.650 28.834 2.816 RESID 41 (Q): H 7.480 7.480 7.365 0.115 RESID 42 (R): N 122.680 122.680 123.182 -0.502 RESID 42 (R): HA 4.500 4.500 4.548 -0.048 RESID 42 (R): C 174.050 174.050 174.846 -0.796 RESID 42 (R): CA 55.050 55.050 55.149 -0.099 RESID 42 (R): CB 31.750 31.750 32.484 -0.734 RESID 42 (R): H 8.530 8.530 8.292 0.238 RESID 43 (L): N 124.040 124.040 124.942 -0.902 RESID 43 (L): C 175.290 175.290 175.451 -0.161 RESID 43 (L): CA 52.980 52.980 53.786 -0.806 RESID 43 (L): CB 45.790 45.790 44.155 1.635 RESID 43 (L): H 8.820 8.820 8.836 -0.016 RESID 44 (I): N 121.920 121.920 122.538 -0.618 RESID 44 (I): HA 4.992 4.992 5.125 -0.133 RESID 44 (I): C 176.060 176.060 174.448 1.612 RESID 44 (I): CA 58.980 58.980 60.491 -1.511 RESID 44 (I): CB 41.420 41.420 41.977 -0.557 RESID 44 (I): H 9.030 9.030 8.151 0.879 RESID 45 (F): N 125.390 125.390 127.096 -1.706 RESID 45 (F): HA 5.045 5.045 5.035 0.010 RESID 45 (F): C 174.470 174.470 174.397 0.073 RESID 45 (F): CA 57.020 57.020 56.416 0.605 RESID 45 (F): CB 43.760 43.760 43.155 0.605 RESID 45 (F): H 8.830 8.830 9.211 -0.381 RESID 46 (A): N 132.200 132.200 130.414 1.786 RESID 46 (A): HA 3.690 3.690 3.695 -0.005 RESID 46 (A): C 177.290 177.290 177.952 -0.662 RESID 46 (A): CA 52.540 52.540 52.199 0.341 RESID 46 (A): CB 16.570 16.570 16.441 0.129 RESID 46 (A): H 8.810 8.810 8.625 0.185 RESID 47 (G): N 102.340 102.340 105.125 -2.785 RESID 47 (G): C 173.810 173.810 174.164 -0.354 RESID 47 (G): CA 45.350 45.350 45.326 0.024 RESID 47 (G): H 8.130 8.130 8.601 -0.471 RESID 48 (K): N 121.570 121.570 119.470 2.100 RESID 48 (K): HA 4.622 4.622 4.539 0.083 RESID 48 (K): C 174.700 174.700 174.722 -0.022 RESID 48 (K): CA 54.550 54.550 54.708 -0.158 RESID 48 (K): CB 34.530 34.530 35.687 -1.157 RESID 48 (K): H 7.980 7.980 7.829 0.151 RESID 49 (Q): N 122.410 122.410 123.612 -1.202 RESID 49 (Q): HA 4.560 4.560 4.854 -0.294 RESID 49 (Q): C 175.670 175.670 175.690 -0.020 RESID 49 (Q): CA 55.740 55.740 54.874 0.866 RESID 49 (Q): CB 29.000 29.000 30.202 -1.202 RESID 49 (Q): H 8.600 8.600 8.567 0.033 RESID 50 (L): N 125.520 125.520 129.041 -3.521 RESID 50 (L): HA 4.090 4.090 4.158 -0.068 RESID 50 (L): C 176.660 176.660 176.524 0.136 RESID 50 (L): CA 54.240 54.240 54.675 -0.435 RESID 50 (L): CB 41.570 41.570 41.208 0.362 RESID 50 (L): H 8.530 8.530 8.683 -0.153 RESID 51 (E): N 122.940 122.940 124.357 -1.417 RESID 51 (E): HA 4.488 4.488 4.553 -0.065 RESID 51 (E): C 175.870 175.870 176.417 -0.547 RESID 51 (E): CA 55.960 55.960 55.099 0.861 RESID 51 (E): CB 31.570 31.570 31.816 -0.246 RESID 51 (E): H 8.400 8.400 8.920 -0.520 RESID 52 (D): N 120.030 120.030 122.055 -2.025 RESID 52 (D): HA 4.359 4.359 4.516 -0.157 RESID 52 (D): C 177.330 177.330 177.294 0.036 RESID 52 (D): CA 56.960 56.960 57.451 -0.491 RESID 52 (D): CB 40.850 40.850 41.091 -0.241 RESID 52 (D): H 8.160 8.160 8.817 -0.657 RESID 53 (G): N 106.660 106.660 105.746 0.914 RESID 53 (G): C 174.870 174.870 174.096 0.774 RESID 53 (G): CA 45.170 45.170 44.484 0.686 RESID 53 (G): H 9.390 9.390 8.217 1.173 RESID 54 (R): N 119.050 119.050 121.162 -2.112 RESID 54 (R): HA 4.695 4.695 4.694 0.001 RESID 54 (R): C 175.350 175.350 174.940 0.410 RESID 54 (R): CA 54.390 54.390 54.923 -0.533 RESID 54 (R): CB 32.650 32.650 32.248 0.403 RESID 54 (R): H 7.460 7.460 7.810 -0.350 RESID 55 (T): N 108.400 108.400 113.949 -5.549 RESID 55 (T): HA 5.240 5.240 5.220 0.020 RESID 55 (T): C 176.560 176.560 175.856 0.704 RESID 55 (T): CA 59.690 59.690 60.420 -0.730 RESID 55 (T): CB 72.260 72.260 70.957 1.303 RESID 55 (T): H 8.730 8.730 8.143 0.587 RESID 56 (L): N 117.920 117.920 121.969 -4.049 RESID 56 (L): HA 4.060 4.060 4.033 0.027 RESID 56 (L): C 180.810 180.810 178.587 2.223 RESID 56 (L): CA 58.710 58.710 58.279 0.431 RESID 56 (L): CB 40.370 40.370 41.019 -0.649 RESID 56 (L): H 8.140 8.140 8.583 -0.443 RESID 57 (S): N 113.330 113.330 113.338 -0.008 RESID 57 (S): HA 4.370 4.370 4.204 0.166 RESID 57 (S): C 178.310 178.310 177.010 1.300 RESID 57 (S): CA 61.080 61.080 61.172 -0.092 RESID 57 (S): CB 62.530 62.530 62.590 -0.060 RESID 57 (S): H 8.470 8.470 8.010 0.460 RESID 58 (D): N 124.190 124.190 123.802 0.388 RESID 58 (D): HA 4.296 4.296 4.361 -0.065 RESID 58 (D): C 177.400 177.400 177.197 0.203 RESID 58 (D): CA 57.180 57.180 56.672 0.508 RESID 58 (D): CB 40.100 40.100 40.766 -0.666 RESID 58 (D): H 7.930 7.930 7.880 0.050 RESID 59 (Y): N 115.510 115.510 116.130 -0.620 RESID 59 (Y): HA 4.670 4.670 4.594 0.076 RESID 59 (Y): C 174.700 174.700 174.874 -0.174 RESID 59 (Y): CA 58.250 58.250 58.127 0.123 RESID 59 (Y): CB 40.070 40.070 37.924 2.146 RESID 59 (Y): H 7.250 7.250 7.776 -0.526 RESID 60 (N): N 115.900 115.900 113.994 1.906 RESID 60 (N): HA 4.355 4.355 4.365 -0.010 RESID 60 (N): C 174.340 174.340 174.837 -0.497 RESID 60 (N): CA 54.120 54.120 54.154 -0.034 RESID 60 (N): CB 37.410 37.410 37.480 -0.070 RESID 60 (N): H 8.150 8.150 7.786 0.364 RESID 61 (I): N 118.600 118.600 119.088 -0.488 RESID 61 (I): HA 3.393 3.393 3.669 -0.276 RESID 61 (I): C 174.610 174.610 175.946 -1.336 RESID 61 (I): CA 62.420 62.420 62.290 0.130 RESID 61 (I): CB 36.740 36.740 36.901 -0.161 RESID 61 (I): H 7.250 7.250 7.545 -0.295 RESID 62 (Q): N 124.740 124.740 125.332 -0.592 RESID 62 (Q): HA 4.506 4.506 4.703 -0.197 RESID 62 (Q): C 175.970 175.970 175.653 0.317 RESID 62 (Q): CA 53.660 53.660 53.876 -0.216 RESID 62 (Q): CB 31.650 31.650 32.616 -0.966 RESID 62 (Q): H 7.610 7.610 7.854 -0.244 RESID 63 (K): N 120.300 120.300 120.566 -0.266 RESID 63 (K): HA 4.001 4.001 3.909 0.092 RESID 63 (K): C 175.810 175.810 176.410 -0.600 RESID 63 (K): CA 57.790 57.790 57.634 0.156 RESID 63 (K): CB 32.650 32.650 31.819 0.831 RESID 63 (K): H 8.490 8.490 8.681 -0.191 RESID 64 (E): N 113.950 113.950 118.134 -4.184 RESID 64 (E): HA 3.465 3.465 3.036 0.429 RESID 64 (E): C 175.250 175.250 175.457 -0.207 RESID 64 (E): CA 57.890 57.890 57.581 0.309 RESID 64 (E): CB 25.900 25.900 28.660 -2.760 RESID 64 (E): H 9.280 9.280 8.776 0.504 RESID 65 (S): N 114.730 114.730 115.192 -0.462 RESID 65 (S): HA 4.640 4.640 4.514 0.126 RESID 65 (S): C 172.160 172.160 174.379 -2.219 RESID 65 (S): CA 60.890 60.890 59.165 1.725 RESID 65 (S): CB 64.910 64.910 63.572 1.338 RESID 65 (S): H 7.670 7.670 7.429 0.241 RESID 66 (T): N 117.110 117.110 121.858 -4.748 RESID 66 (T): HA 5.270 5.270 4.430 0.840 RESID 66 (T): C 173.950 173.950 174.309 -0.359 RESID 66 (T): CA 62.340 62.340 63.922 -1.583 RESID 66 (T): CB 70.080 70.080 68.941 1.139 RESID 66 (T): H 8.730 8.730 8.425 0.305 RESID 67 (L): N 127.110 127.110 127.033 0.077 RESID 67 (L): HA 5.060 5.060 4.994 0.066 RESID 67 (L): C 175.770 175.770 175.581 0.189 RESID 67 (L): CA 53.900 53.900 53.488 0.412 RESID 67 (L): CB 44.260 44.260 44.554 -0.294 RESID 67 (L): H 9.410 9.410 9.093 0.317 RESID 68 (H): N 118.380 118.380 123.127 -4.747 RESID 68 (H): HA 5.240 5.240 5.309 -0.069 RESID 68 (H): C 173.150 173.150 174.537 -1.387 RESID 68 (H): CA 55.000 55.000 53.911 1.089 RESID 68 (H): CB 30.530 30.530 30.689 -0.159 RESID 68 (H): H 9.230 9.230 8.645 0.585 RESID 69 (L): N 124.460 124.460 131.234 -6.774 RESID 69 (L): HA 5.190 5.190 4.961 0.229 RESID 69 (L): C 175.270 175.270 174.797 0.473 RESID 69 (L): CA 53.890 53.890 54.830 -0.940 RESID 69 (L): CB 44.380 44.380 42.770 1.610 RESID 69 (L): H 8.340 8.340 8.264 0.076 RESID 70 (V): N 126.940 126.940 127.291 -0.351 RESID 70 (V): HA 4.350 4.350 4.368 -0.018 RESID 70 (V): C 174.000 174.000 174.559 -0.559 RESID 70 (V): CA 60.800 60.800 60.208 0.592 RESID 70 (V): CB 34.910 34.910 35.115 -0.206 RESID 70 (V): H 9.200 9.200 8.564 0.636 RESID 71 (L): N 123.130 123.130 121.111 2.019 RESID 71 (L): HA 5.060 5.060 5.226 -0.166 RESID 71 (L): C 177.830 177.830 176.763 1.067 RESID 71 (L): CA 53.940 53.940 53.107 0.833 RESID 71 (L): CB 42.850 42.850 45.883 -3.033 RESID 71 (L): H 8.120 8.120 8.302 -0.182 RESID 72 (R): N 123.490 123.490 121.710 1.780 RESID 72 (R): HA 4.301 4.301 4.461 -0.160 RESID 72 (R): C 175.350 175.350 175.104 0.246 RESID 72 (R): CA 55.610 55.610 55.578 0.032 RESID 72 (R): CB 31.350 31.350 29.902 1.448 RESID 72 (R): H 8.580 8.580 8.456 0.124 N HA C CA CB H RESID 3 (I): -2.534 0.057 -0.957 0.019 0.768 -0.244 RESID 4 (F): -1.514 0.010 0.021 0.396 -0.604 0.733 RESID 5 (V): -2.800 -0.177 -0.559 -0.701 0.924 0.003 RESID 6 (K): -1.546 0.465 0.537 -1.173 1.140 -0.480 RESID 7 (T): 1.180 -0.081 0.075 0.973 -1.044 0.766 RESID 8 (L): 0.893 0.042 0.644 0.009 0.341 0.211 RESID 9 (T): -3.001 0.017 -0.501 -0.042 -0.223 -0.205 RESID 10 (G): -2.980 ----- -0.037 0.287 ----- -0.335 RESID 11 (K): 0.554 0.231 0.792 -0.846 0.472 -0.412 RESID 12 (T): 4.749 0.102 0.370 0.536 -1.012 0.516 RESID 13 (I): -1.059 0.117 0.184 -0.233 0.168 0.376 RESID 14 (T): -2.508 0.017 0.026 -0.116 -0.353 0.116 RESID 15 (L): -2.043 0.087 -0.254 -1.111 0.878 0.231 RESID 16 (E): -1.377 0.390 -0.155 -0.778 -0.771 -0.563 RESID 17 (V): -3.208 0.134 -0.990 -1.018 0.952 0.344 RESID 18 (E): -0.678 0.138 0.804 -0.143 -1.667 -0.164 RESID 19 (P): ----- -0.180 -2.534 0.341 0.103 ----- RESID 20 (S): -7.709 0.065 0.055 -1.914 0.163 -0.922 RESID 21 (D): 0.993 0.108 0.321 -0.636 -1.159 0.214 RESID 22 (T): -5.124 0.146 0.358 -1.194 1.217 -0.600 RESID 23 (I): -1.190 -0.019 1.136 -1.234 -1.670 -0.350 RESID 24 (E): 0.873 -0.131 0.148 0.932 -1.343 1.331 RESID 25 (N): 1.536 0.069 0.439 -0.113 0.000 -0.126 RESID 26 (V): 0.410 -0.088 0.640 0.966 -0.473 -0.215 RESID 27 (K): -0.402 0.463 1.356 -0.204 1.387 0.841 RESID 28 (A): 2.904 0.198 1.048 -0.001 -0.624 -0.393 RESID 29 (K): 1.689 0.172 1.285 0.543 1.117 0.287 RESID 30 (I): 0.278 -0.130 0.915 0.908 -0.881 0.702 RESID 31 (Q): 3.295 -0.259 0.799 0.811 -0.775 0.516 RESID 32 (D): 0.176 -0.050 -0.738 0.405 -0.344 -0.123 RESID 33 (K): -4.075 0.112 -0.164 0.250 0.718 -0.136 RESID 34 (E): -1.189 0.093 1.743 -0.552 1.913 0.655 RESID 35 (G): -0.640 ----- -0.657 -0.085 ----- 0.564 RESID 36 (I): -1.193 -0.015 -0.618 1.124 3.087 -1.481 RESID 37 (P): ----- -0.230 0.765 0.580 0.338 ----- RESID 38 (P): ----- 0.002 0.166 0.541 1.298 ----- RESID 39 (D): -3.806 0.249 -0.602 -1.790 -0.999 -0.025 RESID 40 (Q): -0.106 0.194 -0.911 -0.349 0.856 0.107 RESID 41 (Q): -1.820 -0.028 1.032 -0.114 2.816 0.115 RESID 42 (R): -0.502 -0.048 -0.796 -0.099 -0.734 0.238 RESID 43 (L): -0.902 ----- -0.161 -0.806 1.635 -0.016 RESID 44 (I): -0.618 -0.133 1.612 -1.511 -0.557 0.879 RESID 45 (F): -1.706 0.010 0.073 0.605 0.605 -0.381 RESID 46 (A): 1.786 -0.005 -0.662 0.341 0.129 0.185 RESID 47 (G): -2.785 ----- -0.354 0.024 ----- -0.471 RESID 48 (K): 2.100 0.083 -0.022 -0.158 -1.157 0.151 RESID 49 (Q): -1.202 -0.294 -0.020 0.866 -1.202 0.033 RESID 50 (L): -3.521 -0.068 0.136 -0.435 0.362 -0.153 RESID 51 (E): -1.417 -0.065 -0.547 0.861 -0.246 -0.520 RESID 52 (D): -2.025 -0.157 0.036 -0.491 -0.241 -0.657 RESID 53 (G): 0.914 ----- 0.774 0.686 ----- 1.173 RESID 54 (R): -2.112 0.001 0.410 -0.533 0.403 -0.350 RESID 55 (T): -5.549 0.020 0.704 -0.730 1.303 0.587 RESID 56 (L): -4.049 0.027 2.223 0.431 -0.649 -0.443 RESID 57 (S): -0.008 0.166 1.300 -0.092 -0.060 0.460 RESID 58 (D): 0.388 -0.065 0.203 0.508 -0.666 0.050 RESID 59 (Y): -0.620 0.076 -0.174 0.123 2.146 -0.526 RESID 60 (N): 1.906 -0.010 -0.497 -0.034 -0.070 0.364 RESID 61 (I): -0.488 -0.276 -1.336 0.130 -0.161 -0.295 RESID 62 (Q): -0.592 -0.197 0.317 -0.216 -0.966 -0.244 RESID 63 (K): -0.266 0.092 -0.600 0.156 0.831 -0.191 RESID 64 (E): -4.184 0.429 -0.207 0.309 -2.760 0.504 RESID 65 (S): -0.462 0.126 -2.219 1.725 1.338 0.241 RESID 66 (T): -4.748 0.840 -0.359 -1.583 1.139 0.305 RESID 67 (L): 0.077 0.066 0.189 0.412 -0.294 0.317 RESID 68 (H): -4.747 -0.069 -1.387 1.089 -0.159 0.585 RESID 69 (L): -6.774 0.229 0.473 -0.940 1.610 0.076 RESID 70 (V): -0.351 -0.018 -0.559 0.592 -0.206 0.636 RESID 71 (L): 2.019 -0.166 1.067 0.833 -3.033 -0.182 RESID 72 (R): 1.780 -0.160 0.246 0.032 1.448 0.124 DATA CS_STAT_INFO N RMS: 2.576 ppm Count: 68 Average Difference: 1.064 +/- 2.363 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 74 Average Difference: -0.065 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.849 ppm Count: 71 Average Difference: -0.097 +/- 0.849 ppm DATA CS_STAT_INFO CA RMS: 0.747 ppm Count: 71 Average Difference: 0.036 +/- 0.752 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 67 Average Difference: -0.102 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 68 Average Difference: -0.069 +/- 0.497 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.771 3.449 RESID 2 (Q): HA 5.249 5.249 5.559 -0.310 RESID 2 (Q): C 175.920 175.920 176.032 -0.112 RESID 2 (Q): CA 55.080 55.080 54.484 0.596 RESID 2 (Q): CB 30.760 30.760 30.493 0.267 RESID 2 (Q): H 8.900 8.900 8.354 0.546 RESID 3 (I): N 115.340 115.340 115.980 -0.640 RESID 3 (I): HA 4.213 4.213 4.207 0.006 RESID 3 (I): C 172.450 172.450 173.807 -1.357 RESID 3 (I): CA 59.570 59.570 59.434 0.136 RESID 3 (I): CB 42.210 42.210 40.653 1.557 RESID 3 (I): H 8.320 8.320 8.554 -0.234 RESID 4 (F): N 118.110 118.110 120.114 -2.004 RESID 4 (F): HA 5.630 5.630 5.243 0.387 RESID 4 (F): C 175.320 175.320 175.186 0.134 RESID 4 (F): CA 55.210 55.210 55.506 -0.296 RESID 4 (F): CB 41.480 41.480 41.725 -0.245 RESID 4 (F): H 8.610 8.610 8.075 0.535 RESID 5 (V): N 121.000 121.000 122.591 -1.591 RESID 5 (V): HA 4.725 4.725 4.859 -0.134 RESID 5 (V): C 174.870 174.870 175.699 -0.829 RESID 5 (V): CA 60.620 60.620 61.055 -0.435 RESID 5 (V): CB 34.230 34.230 33.181 1.049 RESID 5 (V): H 9.300 9.300 8.653 0.647 RESID 6 (K): N 127.520 127.520 129.548 -2.028 RESID 6 (K): HA 5.367 5.367 4.777 0.590 RESID 6 (K): C 177.140 177.140 176.260 0.880 RESID 6 (K): CA 54.520 54.520 55.281 -0.761 RESID 6 (K): CB 35.050 35.050 32.491 2.559 RESID 6 (K): H 8.820 8.820 8.676 0.144 RESID 7 (T): N 115.400 115.400 115.466 -0.066 RESID 7 (T): HA 4.970 4.970 4.869 0.101 RESID 7 (T): C 176.910 176.910 176.344 0.566 RESID 7 (T): CA 60.470 60.470 60.031 0.440 RESID 7 (T): CB 70.630 70.630 71.290 -0.660 RESID 7 (T): H 8.730 8.730 8.374 0.356 RESID 8 (L): N 121.330 121.330 125.330 -4.000 RESID 8 (L): HA 4.310 4.310 4.106 0.204 RESID 8 (L): C 178.800 178.800 177.201 1.599 RESID 8 (L): CA 57.580 57.580 57.649 -0.069 RESID 8 (L): CB 41.970 41.970 42.131 -0.161 RESID 8 (L): H 9.100 9.100 8.328 0.772 RESID 9 (T): N 105.590 105.590 107.251 -1.661 RESID 9 (T): HA 4.428 4.428 4.272 0.156 RESID 9 (T): C 175.520 175.520 175.532 -0.012 RESID 9 (T): CA 61.400 61.400 62.831 -1.431 RESID 9 (T): CB 69.140 69.140 68.688 0.452 RESID 9 (T): H 7.630 7.630 8.126 -0.496 RESID 10 (G): N 108.890 108.890 110.472 -1.582 RESID 10 (G): C 174.070 174.070 173.292 0.778 RESID 10 (G): CA 45.460 45.460 45.069 0.391 RESID 10 (G): H 7.810 7.810 7.773 0.037 RESID 11 (K): N 121.600 121.600 121.681 -0.081 RESID 11 (K): HA 4.361 4.361 4.715 -0.354 RESID 11 (K): C 175.940 175.940 175.560 0.380 RESID 11 (K): CA 56.280 56.280 54.679 1.601 RESID 11 (K): CB 33.200 33.200 34.837 -1.637 RESID 11 (K): H 7.280 7.280 8.019 -0.739 RESID 12 (T): N 120.440 120.440 120.271 0.169 RESID 12 (T): HA 5.046 5.046 4.605 0.441 RESID 12 (T): C 174.320 174.320 174.238 0.082 RESID 12 (T): CA 62.390 62.390 62.880 -0.490 RESID 12 (T): CB 69.910 69.910 69.308 0.602 RESID 12 (T): H 8.650 8.650 8.502 0.148 RESID 13 (I): N 127.110 127.110 128.416 -1.306 RESID 13 (I): HA 4.544 4.544 4.534 0.010 RESID 13 (I): C 175.220 175.220 175.296 -0.076 RESID 13 (I): CA 59.980 59.980 60.179 -0.200 RESID 13 (I): CB 40.950 40.950 40.837 0.113 RESID 13 (I): H 9.450 9.450 8.704 0.746 RESID 14 (T): N 121.520 121.520 122.258 -0.738 RESID 14 (T): HA 4.964 4.964 5.193 -0.229 RESID 14 (T): C 173.790 173.790 174.176 -0.386 RESID 14 (T): CA 61.940 61.940 62.129 -0.189 RESID 14 (T): CB 69.650 69.650 69.983 -0.333 RESID 14 (T): H 8.710 8.710 8.481 0.229 RESID 15 (L): N 124.800 124.800 127.417 -2.617 RESID 15 (L): HA 4.780 4.780 4.586 0.194 RESID 15 (L): C 174.670 174.670 174.525 0.145 RESID 15 (L): CA 52.830 52.830 54.576 -1.746 RESID 15 (L): CB 47.070 47.070 46.177 0.893 RESID 15 (L): H 8.710 8.710 8.306 0.405 RESID 16 (E): N 122.160 122.160 124.788 -2.628 RESID 16 (E): HA 4.917 4.917 4.971 -0.054 RESID 16 (E): C 175.860 175.860 175.919 -0.059 RESID 16 (E): CA 54.820 54.820 55.324 -0.504 RESID 16 (E): CB 29.450 29.450 29.747 -0.297 RESID 16 (E): H 8.140 8.140 8.710 -0.570 RESID 17 (V): N 117.210 117.210 121.537 -4.327 RESID 17 (V): HA 4.714 4.714 4.747 -0.033 RESID 17 (V): C 174.160 174.160 174.646 -0.486 RESID 17 (V): CA 58.430 58.430 59.256 -0.826 RESID 17 (V): CB 36.400 36.400 35.759 0.641 RESID 17 (V): H 8.900 8.900 9.036 -0.136 RESID 18 (E): N 118.990 118.990 119.150 -0.160 RESID 18 (E): HA 5.079 5.079 4.889 0.190 RESID 18 (E): C 176.160 176.160 175.224 0.936 RESID 18 (E): CA 52.720 52.720 53.004 -0.284 RESID 18 (E): CB 30.310 30.310 30.453 -0.143 RESID 18 (E): H 8.640 8.640 9.297 -0.657 RESID 19 (P): HA 4.141 4.141 4.186 -0.045 RESID 19 (P): C 175.310 175.310 177.489 -2.179 RESID 19 (P): CA 65.470 65.470 65.786 -0.316 RESID 19 (P): CB 31.950 31.950 31.928 0.022 RESID 20 (S): N 103.400 103.400 107.983 -4.583 RESID 20 (S): HA 4.370 4.370 4.347 0.023 RESID 20 (S): C 174.660 174.660 174.586 0.074 RESID 20 (S): CA 57.400 57.400 58.601 -1.201 RESID 20 (S): CB 63.370 63.370 62.907 0.463 RESID 20 (S): H 7.040 7.040 8.027 -0.987 RESID 21 (D): N 123.480 123.480 124.918 -1.438 RESID 21 (D): HA 4.695 4.695 4.618 0.077 RESID 21 (D): C 176.360 176.360 175.418 0.942 RESID 21 (D): CA 55.700 55.700 55.827 -0.127 RESID 21 (D): CB 40.800 40.800 41.834 -1.034 RESID 21 (D): H 8.030 8.030 7.620 0.410 RESID 22 (T): N 108.800 108.800 113.360 -4.560 RESID 22 (T): HA 4.920 4.920 4.784 0.136 RESID 22 (T): C 176.750 176.750 175.690 1.060 RESID 22 (T): CA 59.690 59.690 60.879 -1.189 RESID 22 (T): CB 71.200 71.200 70.184 1.016 RESID 22 (T): H 7.900 7.900 8.410 -0.510 RESID 23 (I): N 121.190 121.190 122.704 -1.514 RESID 23 (I): HA 3.657 3.657 3.752 -0.095 RESID 23 (I): C 179.040 179.040 177.623 1.417 RESID 23 (I): CA 62.260 62.260 62.901 -0.641 RESID 23 (I): CB 34.350 34.350 36.504 -2.154 RESID 23 (I): H 8.560 8.560 8.730 -0.170 RESID 24 (E): N 120.830 120.830 120.951 -0.121 RESID 24 (E): HA 3.917 3.917 3.772 0.145 RESID 24 (E): C 178.640 178.640 178.597 0.043 RESID 24 (E): CA 60.220 60.220 60.252 -0.032 RESID 24 (E): CB 28.280 28.280 29.331 -1.051 RESID 24 (E): H 9.760 9.760 8.128 1.632 RESID 25 (N): N 120.570 120.570 116.935 3.635 RESID 25 (N): HA 4.525 4.525 4.567 -0.042 RESID 25 (N): C 178.380 178.380 178.020 0.360 RESID 25 (N): CA 56.060 56.060 55.805 0.255 RESID 25 (N): CB 38.450 38.450 38.000 0.450 RESID 25 (N): H 7.920 7.920 8.233 -0.313 RESID 26 (V): N 121.710 121.710 120.502 1.208 RESID 26 (V): HA 3.397 3.397 3.541 -0.144 RESID 26 (V): C 177.950 177.950 178.118 -0.168 RESID 26 (V): CA 67.660 67.660 66.407 1.253 RESID 26 (V): CB 30.840 30.840 31.065 -0.225 RESID 26 (V): H 8.070 8.070 7.931 0.139 RESID 27 (K): N 118.860 118.860 119.832 -0.972 RESID 27 (K): HA 4.580 4.580 3.987 0.593 RESID 27 (K): C 180.550 180.550 179.084 1.466 RESID 27 (K): CA 59.250 59.250 59.559 -0.309 RESID 27 (K): CB 33.730 33.730 32.123 1.607 RESID 27 (K): H 8.560 8.560 7.671 0.889 RESID 28 (A): N 123.440 123.440 121.804 1.636 RESID 28 (A): HA 4.160 4.160 4.362 -0.202 RESID 28 (A): C 180.300 180.300 179.072 1.228 RESID 28 (A): CA 55.370 55.370 54.681 0.689 RESID 28 (A): CB 17.710 17.710 18.431 -0.721 RESID 28 (A): H 8.060 8.060 7.884 0.176 RESID 29 (K): N 119.940 119.940 119.762 0.178 RESID 29 (K): HA 4.207 4.207 3.959 0.248 RESID 29 (K): C 180.320 180.320 179.389 0.931 RESID 29 (K): CA 59.650 59.650 59.617 0.033 RESID 29 (K): CB 33.290 33.290 32.287 1.003 RESID 29 (K): H 7.850 7.850 7.373 0.477 RESID 30 (I): N 121.080 121.080 119.901 1.179 RESID 30 (I): HA 3.507 3.507 3.557 -0.050 RESID 30 (I): C 178.310 178.310 177.479 0.831 RESID 30 (I): CA 66.150 66.150 65.422 0.728 RESID 30 (I): CB 36.800 36.800 37.740 -0.940 RESID 30 (I): H 8.280 8.280 8.277 0.003 RESID 31 (Q): N 123.490 123.490 120.937 2.553 RESID 31 (Q): HA 3.829 3.829 4.064 -0.235 RESID 31 (Q): C 178.890 178.890 178.224 0.666 RESID 31 (Q): CA 60.000 60.000 59.020 0.980 RESID 31 (Q): CB 27.720 27.720 28.635 -0.915 RESID 31 (Q): H 8.580 8.580 8.344 0.236 RESID 32 (D): N 119.360 119.360 117.955 1.405 RESID 32 (D): HA 4.354 4.354 4.509 -0.155 RESID 32 (D): C 177.250 177.250 177.125 0.125 RESID 32 (D): CA 57.190 57.190 56.150 1.040 RESID 32 (D): CB 40.580 40.580 40.349 0.231 RESID 32 (D): H 8.010 8.010 8.200 -0.190 RESID 33 (K): N 115.130 115.130 118.698 -3.568 RESID 33 (K): HA 4.337 4.337 4.456 -0.119 RESID 33 (K): C 177.870 177.870 177.907 -0.037 RESID 33 (K): CA 58.050 58.050 57.204 0.846 RESID 33 (K): CB 34.170 34.170 34.311 -0.141 RESID 33 (K): H 7.430 7.430 7.483 -0.053 RESID 34 (E): N 113.870 113.870 115.600 -1.730 RESID 34 (E): HA 4.625 4.625 4.479 0.146 RESID 34 (E): C 177.840 177.840 177.528 0.312 RESID 34 (E): CA 55.170 55.170 55.458 -0.288 RESID 34 (E): CB 32.660 32.660 30.904 1.756 RESID 34 (E): H 8.740 8.740 8.428 0.312 RESID 35 (G): N 108.650 108.650 108.594 0.056 RESID 35 (G): C 173.960 173.960 174.644 -0.684 RESID 35 (G): CA 46.080 46.080 45.741 0.339 RESID 35 (G): H 8.530 8.530 8.302 0.228 RESID 36 (I): N 119.880 119.880 118.317 1.563 RESID 36 (I): HA 4.445 4.445 4.512 -0.067 RESID 36 (I): C 173.590 173.590 173.850 -0.260 RESID 36 (I): CA 57.750 57.750 58.114 -0.364 RESID 36 (I): CB 40.580 40.580 38.030 2.550 RESID 36 (I): H 6.150 6.150 7.600 -1.450 RESID 37 (P): HA 4.634 4.634 5.067 -0.433 RESID 37 (P): C 176.940 176.940 176.309 0.631 RESID 37 (P): CA 61.660 61.660 61.020 0.640 RESID 37 (P): CB 31.850 31.850 30.852 0.998 RESID 38 (P): HA 4.117 4.117 4.260 -0.143 RESID 38 (P): C 178.320 178.320 177.756 0.564 RESID 38 (P): CA 66.260 66.260 65.408 0.852 RESID 38 (P): CB 32.890 32.890 31.743 1.147 RESID 39 (D): N 113.380 113.380 115.591 -2.211 RESID 39 (D): HA 4.430 4.430 4.480 -0.050 RESID 39 (D): C 177.090 177.090 177.728 -0.638 RESID 39 (D): CA 55.640 55.640 56.316 -0.676 RESID 39 (D): CB 39.540 39.540 40.013 -0.473 RESID 39 (D): H 8.550 8.550 8.796 -0.246 RESID 40 (Q): N 116.780 116.780 117.933 -1.153 RESID 40 (Q): HA 4.464 4.464 4.441 0.023 RESID 40 (Q): C 175.380 175.380 175.847 -0.467 RESID 40 (Q): CA 55.640 55.640 56.687 -1.047 RESID 40 (Q): CB 30.140 30.140 30.752 -0.612 RESID 40 (Q): H 7.820 7.820 7.779 0.041 RESID 41 (Q): N 117.720 117.720 119.309 -1.589 RESID 41 (Q): HA 4.244 4.244 4.255 -0.011 RESID 41 (Q): C 176.300 176.300 175.452 0.848 RESID 41 (Q): CA 56.470 56.470 56.376 0.094 RESID 41 (Q): CB 31.650 31.650 29.586 2.064 RESID 41 (Q): H 7.480 7.480 7.596 -0.116 RESID 42 (R): N 122.680 122.680 124.982 -2.302 RESID 42 (R): HA 4.500 4.500 4.608 -0.108 RESID 42 (R): C 174.050 174.050 174.848 -0.798 RESID 42 (R): CA 55.050 55.050 54.828 0.223 RESID 42 (R): CB 31.750 31.750 31.898 -0.148 RESID 42 (R): H 8.530 8.530 8.379 0.151 RESID 43 (L): N 124.040 124.040 127.762 -3.722 RESID 43 (L): C 175.290 175.290 176.376 -1.086 RESID 43 (L): CA 52.980 52.980 55.312 -2.332 RESID 43 (L): CB 45.790 45.790 42.515 3.275 RESID 43 (L): H 8.820 8.820 8.701 0.119 RESID 44 (I): N 121.920 121.920 122.776 -0.856 RESID 44 (I): HA 4.992 4.992 5.222 -0.230 RESID 44 (I): C 176.060 176.060 174.622 1.438 RESID 44 (I): CA 58.980 58.980 60.129 -1.149 RESID 44 (I): CB 41.420 41.420 41.758 -0.338 RESID 44 (I): H 9.030 9.030 8.659 0.371 RESID 45 (F): N 125.390 125.390 125.829 -0.439 RESID 45 (F): HA 5.045 5.045 4.984 0.061 RESID 45 (F): C 174.470 174.470 174.408 0.062 RESID 45 (F): CA 57.020 57.020 56.684 0.336 RESID 45 (F): CB 43.760 43.760 43.115 0.645 RESID 45 (F): H 8.830 8.830 8.873 -0.043 RESID 46 (A): N 132.200 132.200 129.787 2.413 RESID 46 (A): HA 3.690 3.690 3.664 0.026 RESID 46 (A): C 177.290 177.290 177.852 -0.562 RESID 46 (A): CA 52.540 52.540 52.706 -0.166 RESID 46 (A): CB 16.570 16.570 16.476 0.094 RESID 46 (A): H 8.810 8.810 8.912 -0.102 RESID 47 (G): N 102.340 102.340 104.611 -2.271 RESID 47 (G): C 173.810 173.810 174.289 -0.479 RESID 47 (G): CA 45.350 45.350 45.063 0.287 RESID 47 (G): H 8.130 8.130 8.385 -0.255 RESID 48 (K): N 121.570 121.570 121.344 0.226 RESID 48 (K): HA 4.622 4.622 4.738 -0.116 RESID 48 (K): C 174.700 174.700 175.650 -0.950 RESID 48 (K): CA 54.550 54.550 54.415 0.135 RESID 48 (K): CB 34.530 34.530 34.360 0.170 RESID 48 (K): H 7.980 7.980 8.107 -0.127 RESID 49 (Q): N 122.410 122.410 122.070 0.340 RESID 49 (Q): HA 4.560 4.560 4.535 0.025 RESID 49 (Q): C 175.670 175.670 175.700 -0.030 RESID 49 (Q): CA 55.740 55.740 56.043 -0.303 RESID 49 (Q): CB 29.000 29.000 29.271 -0.271 RESID 49 (Q): H 8.600 8.600 8.624 -0.024 RESID 50 (L): N 125.520 125.520 125.271 0.249 RESID 50 (L): HA 4.090 4.090 4.152 -0.062 RESID 50 (L): C 176.660 176.660 176.676 -0.016 RESID 50 (L): CA 54.240 54.240 54.123 0.117 RESID 50 (L): CB 41.570 41.570 41.302 0.268 RESID 50 (L): H 8.530 8.530 8.630 -0.100 RESID 51 (E): N 122.940 122.940 125.045 -2.105 RESID 51 (E): HA 4.488 4.488 4.397 0.091 RESID 51 (E): C 175.870 175.870 177.112 -1.242 RESID 51 (E): CA 55.960 55.960 56.615 -0.656 RESID 51 (E): CB 31.570 31.570 30.601 0.970 RESID 51 (E): H 8.400 8.400 8.805 -0.405 RESID 52 (D): N 120.030 120.030 124.410 -4.380 RESID 52 (D): HA 4.359 4.359 4.451 -0.092 RESID 52 (D): C 177.330 177.330 177.826 -0.496 RESID 52 (D): CA 56.960 56.960 57.311 -0.351 RESID 52 (D): CB 40.850 40.850 40.845 0.005 RESID 52 (D): H 8.160 8.160 8.778 -0.618 RESID 53 (G): N 106.660 106.660 105.019 1.641 RESID 53 (G): C 174.870 174.870 174.186 0.684 RESID 53 (G): CA 45.170 45.170 44.787 0.383 RESID 53 (G): H 9.390 9.390 8.285 1.105 RESID 54 (R): N 119.050 119.050 119.641 -0.591 RESID 54 (R): HA 4.695 4.695 4.659 0.036 RESID 54 (R): C 175.350 175.350 175.450 -0.100 RESID 54 (R): CA 54.390 54.390 54.111 0.279 RESID 54 (R): CB 32.650 32.650 33.291 -0.641 RESID 54 (R): H 7.460 7.460 7.387 0.073 RESID 55 (T): N 108.400 108.400 113.025 -4.625 RESID 55 (T): HA 5.240 5.240 4.787 0.453 RESID 55 (T): C 176.560 176.560 176.158 0.402 RESID 55 (T): CA 59.690 59.690 61.253 -1.563 RESID 55 (T): CB 72.260 72.260 70.764 1.496 RESID 55 (T): H 8.730 8.730 8.974 -0.244 RESID 56 (L): N 117.920 117.920 121.406 -3.486 RESID 56 (L): HA 4.060 4.060 3.928 0.132 RESID 56 (L): C 180.810 180.810 178.801 2.009 RESID 56 (L): CA 58.710 58.710 58.360 0.350 RESID 56 (L): CB 40.370 40.370 41.437 -1.067 RESID 56 (L): H 8.140 8.140 8.444 -0.304 RESID 57 (S): N 113.330 113.330 114.248 -0.918 RESID 57 (S): HA 4.370 4.370 4.190 0.180 RESID 57 (S): C 178.310 178.310 176.954 1.356 RESID 57 (S): CA 61.080 61.080 61.245 -0.165 RESID 57 (S): CB 62.530 62.530 62.482 0.048 RESID 57 (S): H 8.470 8.470 7.916 0.554 RESID 58 (D): N 124.190 124.190 122.333 1.857 RESID 58 (D): HA 4.296 4.296 4.292 0.004 RESID 58 (D): C 177.400 177.400 177.122 0.278 RESID 58 (D): CA 57.180 57.180 56.860 0.320 RESID 58 (D): CB 40.100 40.100 40.527 -0.427 RESID 58 (D): H 7.930 7.930 7.740 0.190 RESID 59 (Y): N 115.510 115.510 114.245 1.265 RESID 59 (Y): HA 4.670 4.670 4.793 -0.123 RESID 59 (Y): C 174.700 174.700 175.330 -0.630 RESID 59 (Y): CA 58.250 58.250 56.844 1.406 RESID 59 (Y): CB 40.070 40.070 38.424 1.646 RESID 59 (Y): H 7.250 7.250 7.320 -0.070 RESID 60 (N): N 115.900 115.900 116.228 -0.328 RESID 60 (N): HA 4.355 4.355 4.401 -0.046 RESID 60 (N): C 174.340 174.340 174.951 -0.611 RESID 60 (N): CA 54.120 54.120 54.142 -0.022 RESID 60 (N): CB 37.410 37.410 38.131 -0.721 RESID 60 (N): H 8.150 8.150 7.816 0.334 RESID 61 (I): N 118.600 118.600 118.625 -0.025 RESID 61 (I): HA 3.393 3.393 3.477 -0.084 RESID 61 (I): C 174.610 174.610 175.775 -1.165 RESID 61 (I): CA 62.420 62.420 61.999 0.421 RESID 61 (I): CB 36.740 36.740 36.412 0.328 RESID 61 (I): H 7.250 7.250 7.439 -0.189 RESID 62 (Q): N 124.740 124.740 123.838 0.902 RESID 62 (Q): HA 4.506 4.506 4.679 -0.173 RESID 62 (Q): C 175.970 175.970 175.744 0.226 RESID 62 (Q): CA 53.660 53.660 53.872 -0.212 RESID 62 (Q): CB 31.650 31.650 32.233 -0.583 RESID 62 (Q): H 7.610 7.610 8.015 -0.405 RESID 63 (K): N 120.300 120.300 121.035 -0.735 RESID 63 (K): HA 4.001 4.001 3.965 0.036 RESID 63 (K): C 175.810 175.810 177.122 -1.312 RESID 63 (K): CA 57.790 57.790 57.791 -0.001 RESID 63 (K): CB 32.650 32.650 31.954 0.696 RESID 63 (K): H 8.490 8.490 8.694 -0.204 RESID 64 (E): N 113.950 113.950 118.506 -4.556 RESID 64 (E): HA 3.465 3.465 3.759 -0.294 RESID 64 (E): C 175.250 175.250 175.989 -0.739 RESID 64 (E): CA 57.890 57.890 57.774 0.116 RESID 64 (E): CB 25.900 25.900 28.010 -2.110 RESID 64 (E): H 9.280 9.280 8.663 0.617 RESID 65 (S): N 114.730 114.730 114.562 0.168 RESID 65 (S): HA 4.640 4.640 4.473 0.167 RESID 65 (S): C 172.160 172.160 174.305 -2.145 RESID 65 (S): CA 60.890 60.890 60.589 0.301 RESID 65 (S): CB 64.910 64.910 64.097 0.813 RESID 65 (S): H 7.670 7.670 7.627 0.043 RESID 66 (T): N 117.110 117.110 118.115 -1.005 RESID 66 (T): HA 5.270 5.270 5.119 0.151 RESID 66 (T): C 173.950 173.950 174.181 -0.231 RESID 66 (T): CA 62.340 62.340 62.252 0.088 RESID 66 (T): CB 70.080 70.080 70.266 -0.186 RESID 66 (T): H 8.730 8.730 8.563 0.167 RESID 67 (L): N 127.110 127.110 127.433 -0.323 RESID 67 (L): HA 5.060 5.060 5.158 -0.098 RESID 67 (L): C 175.770 175.770 175.791 -0.021 RESID 67 (L): CA 53.900 53.900 53.847 0.053 RESID 67 (L): CB 44.260 44.260 43.706 0.554 RESID 67 (L): H 9.410 9.410 8.511 0.899 RESID 68 (H): N 118.380 118.380 118.784 -0.404 RESID 68 (H): HA 5.240 5.240 5.473 -0.233 RESID 68 (H): C 173.150 173.150 173.785 -0.635 RESID 68 (H): CA 55.000 55.000 54.094 0.906 RESID 68 (H): CB 30.530 30.530 34.207 -3.677 RESID 68 (H): H 9.230 9.230 9.024 0.206 RESID 69 (L): N 124.460 124.460 122.027 2.433 RESID 69 (L): HA 5.190 5.190 4.697 0.493 RESID 69 (L): C 175.270 175.270 173.712 1.558 RESID 69 (L): CA 53.890 53.890 55.147 -1.257 RESID 69 (L): CB 44.380 44.380 45.406 -1.026 RESID 69 (L): H 8.340 8.340 7.258 1.082 RESID 70 (V): N 126.940 126.940 122.431 4.509 RESID 70 (V): HA 4.350 4.350 4.674 -0.324 RESID 70 (V): C 174.000 174.000 173.549 0.451 RESID 70 (V): CA 60.800 60.800 59.677 1.123 RESID 70 (V): CB 34.910 34.910 34.944 -0.034 RESID 70 (V): H 9.200 9.200 7.976 1.224 RESID 71 (L): N 123.130 123.130 122.262 0.868 RESID 71 (L): HA 5.060 5.060 4.805 0.255 RESID 71 (L): C 177.830 177.830 175.767 2.063 RESID 71 (L): CA 53.940 53.940 54.215 -0.275 RESID 71 (L): CB 42.850 42.850 44.600 -1.750 RESID 71 (L): H 8.120 8.120 8.218 -0.098 RESID 72 (R): N 123.490 123.490 127.719 -4.229 RESID 72 (R): HA 4.301 4.301 4.573 -0.272 RESID 72 (R): C 175.350 175.350 175.267 0.083 RESID 72 (R): CA 55.610 55.610 55.674 -0.064 RESID 72 (R): CB 31.350 31.350 31.227 0.122 RESID 72 (R): H 8.580 8.580 8.152 0.428 N HA C CA CB H RESID 3 (I): -0.640 0.006 -1.357 0.136 1.557 -0.234 RESID 4 (F): -2.004 0.387 0.134 -0.296 -0.245 0.535 RESID 5 (V): -1.591 -0.134 -0.829 -0.435 1.049 0.647 RESID 6 (K): -2.028 0.590 0.880 -0.761 2.559 0.144 RESID 7 (T): -0.066 0.101 0.566 0.440 -0.660 0.356 RESID 8 (L): -4.000 0.204 1.599 -0.069 -0.161 0.772 RESID 9 (T): -1.661 0.156 -0.012 -1.431 0.452 -0.496 RESID 10 (G): -1.582 ----- 0.778 0.391 ----- 0.037 RESID 11 (K): -0.081 -0.354 0.380 1.601 -1.637 -0.739 RESID 12 (T): 0.169 0.441 0.082 -0.490 0.602 0.148 RESID 13 (I): -1.306 0.010 -0.076 -0.200 0.113 0.746 RESID 14 (T): -0.738 -0.229 -0.386 -0.189 -0.333 0.229 RESID 15 (L): -2.617 0.194 0.145 -1.746 0.893 0.405 RESID 16 (E): -2.628 -0.054 -0.059 -0.504 -0.297 -0.570 RESID 17 (V): -4.327 -0.033 -0.486 -0.826 0.641 -0.136 RESID 18 (E): -0.160 0.190 0.936 -0.284 -0.143 -0.657 RESID 19 (P): ----- -0.045 -2.179 -0.316 0.022 ----- RESID 20 (S): -4.583 0.023 0.074 -1.201 0.463 -0.987 RESID 21 (D): -1.438 0.077 0.942 -0.127 -1.034 0.410 RESID 22 (T): -4.560 0.136 1.060 -1.189 1.016 -0.510 RESID 23 (I): -1.514 -0.095 1.417 -0.641 -2.154 -0.170 RESID 24 (E): -0.121 0.145 0.043 -0.032 -1.051 1.632 RESID 25 (N): 3.635 -0.042 0.360 0.255 0.450 -0.313 RESID 26 (V): 1.208 -0.144 -0.168 1.253 -0.225 0.139 RESID 27 (K): -0.972 0.593 1.466 -0.309 1.607 0.889 RESID 28 (A): 1.636 -0.202 1.228 0.689 -0.721 0.176 RESID 29 (K): 0.178 0.248 0.931 0.033 1.003 0.477 RESID 30 (I): 1.179 -0.050 0.831 0.728 -0.940 0.003 RESID 31 (Q): 2.553 -0.235 0.666 0.980 -0.915 0.236 RESID 32 (D): 1.405 -0.155 0.125 1.040 0.231 -0.190 RESID 33 (K): -3.568 -0.119 -0.037 0.846 -0.141 -0.053 RESID 34 (E): -1.730 0.146 0.312 -0.288 1.756 0.312 RESID 35 (G): 0.056 ----- -0.684 0.339 ----- 0.228 RESID 36 (I): 1.563 -0.067 -0.260 -0.364 2.550 -1.450 RESID 37 (P): ----- -0.433 0.631 0.640 0.998 ----- RESID 38 (P): ----- -0.143 0.564 0.852 1.147 ----- RESID 39 (D): -2.211 -0.050 -0.638 -0.676 -0.473 -0.246 RESID 40 (Q): -1.153 0.023 -0.467 -1.047 -0.612 0.041 RESID 41 (Q): -1.589 -0.011 0.848 0.094 2.064 -0.116 RESID 42 (R): -2.302 -0.108 -0.798 0.223 -0.148 0.151 RESID 43 (L): -3.722 ----- -1.086 -2.332 3.275 0.119 RESID 44 (I): -0.856 -0.230 1.438 -1.149 -0.338 0.371 RESID 45 (F): -0.439 0.061 0.062 0.336 0.645 -0.043 RESID 46 (A): 2.413 0.026 -0.562 -0.166 0.094 -0.102 RESID 47 (G): -2.271 ----- -0.479 0.287 ----- -0.255 RESID 48 (K): 0.226 -0.116 -0.950 0.135 0.170 -0.127 RESID 49 (Q): 0.340 0.025 -0.030 -0.303 -0.271 -0.024 RESID 50 (L): 0.249 -0.062 -0.016 0.117 0.268 -0.100 RESID 51 (E): -2.105 0.091 -1.242 -0.656 0.970 -0.405 RESID 52 (D): -4.380 -0.092 -0.496 -0.351 0.005 -0.618 RESID 53 (G): 1.641 ----- 0.684 0.383 ----- 1.105 RESID 54 (R): -0.591 0.036 -0.100 0.279 -0.641 0.073 RESID 55 (T): -4.625 0.453 0.402 -1.563 1.496 -0.244 RESID 56 (L): -3.486 0.132 2.009 0.350 -1.067 -0.304 RESID 57 (S): -0.918 0.180 1.356 -0.165 0.048 0.554 RESID 58 (D): 1.857 0.004 0.278 0.320 -0.427 0.190 RESID 59 (Y): 1.265 -0.123 -0.630 1.406 1.646 -0.070 RESID 60 (N): -0.328 -0.046 -0.611 -0.022 -0.721 0.334 RESID 61 (I): -0.025 -0.084 -1.165 0.421 0.328 -0.189 RESID 62 (Q): 0.902 -0.173 0.226 -0.212 -0.583 -0.405 RESID 63 (K): -0.735 0.036 -1.312 -0.001 0.696 -0.204 RESID 64 (E): -4.556 -0.294 -0.739 0.116 -2.110 0.617 RESID 65 (S): 0.168 0.167 -2.145 0.301 0.813 0.043 RESID 66 (T): -1.005 0.151 -0.231 0.088 -0.186 0.167 RESID 67 (L): -0.323 -0.098 -0.021 0.053 0.554 0.899 RESID 68 (H): -0.404 -0.233 -0.635 0.906 -3.677 0.206 RESID 69 (L): 2.433 0.493 1.558 -1.257 -1.026 1.082 RESID 70 (V): 4.509 -0.324 0.451 1.123 -0.034 1.224 RESID 71 (L): 0.868 0.255 2.063 -0.275 -1.750 -0.098 RESID 72 (R): -4.229 -0.272 0.083 -0.064 0.122 0.428 DATA CS_STAT_INFO N RMS: 2.256 ppm Count: 68 Average Difference: 0.769 +/- 2.137 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 74 Average Difference: -0.029 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.886 ppm Count: 71 Average Difference: -0.093 +/- 0.887 ppm DATA CS_STAT_INFO CA RMS: 0.743 ppm Count: 71 Average Difference: 0.059 +/- 0.746 ppm DATA CS_STAT_INFO CB RMS: 1.159 ppm Count: 67 Average Difference: -0.117 +/- 1.162 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 68 Average Difference: -0.097 +/- 0.522 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 123.421 -0.201 RESID 2 (Q): HA 5.249 5.249 4.616 0.633 RESID 2 (Q): C 175.920 175.920 175.566 0.354 RESID 2 (Q): CA 55.080 55.080 56.303 -1.223 RESID 2 (Q): CB 30.760 30.760 29.532 1.228 RESID 2 (Q): H 8.900 8.900 8.520 0.380 RESID 3 (I): N 115.340 115.340 115.341 -0.001 RESID 3 (I): HA 4.213 4.213 4.088 0.125 RESID 3 (I): C 172.450 172.450 173.656 -1.206 RESID 3 (I): CA 59.570 59.570 59.652 -0.082 RESID 3 (I): CB 42.210 42.210 41.300 0.910 RESID 3 (I): H 8.320 8.320 8.547 -0.227 RESID 4 (F): N 118.110 118.110 118.067 0.043 RESID 4 (F): HA 5.630 5.630 5.781 -0.151 RESID 4 (F): C 175.320 175.320 175.463 -0.143 RESID 4 (F): CA 55.210 55.210 55.302 -0.092 RESID 4 (F): CB 41.480 41.480 41.816 -0.336 RESID 4 (F): H 8.610 8.610 7.854 0.756 RESID 5 (V): N 121.000 121.000 122.960 -1.960 RESID 5 (V): HA 4.725 4.725 4.774 -0.049 RESID 5 (V): C 174.870 174.870 174.837 0.033 RESID 5 (V): CA 60.620 60.620 61.549 -0.929 RESID 5 (V): CB 34.230 34.230 34.001 0.229 RESID 5 (V): H 9.300 9.300 9.013 0.287 RESID 6 (K): N 127.520 127.520 127.467 0.053 RESID 6 (K): HA 5.367 5.367 5.199 0.168 RESID 6 (K): C 177.140 177.140 176.245 0.895 RESID 6 (K): CA 54.520 54.520 54.198 0.322 RESID 6 (K): CB 35.050 35.050 34.733 0.316 RESID 6 (K): H 8.820 8.820 9.428 -0.608 RESID 7 (T): N 115.400 115.400 115.883 -0.483 RESID 7 (T): HA 4.970 4.970 4.816 0.154 RESID 7 (T): C 176.910 176.910 175.825 1.085 RESID 7 (T): CA 60.470 60.470 60.145 0.325 RESID 7 (T): CB 70.630 70.630 71.459 -0.829 RESID 7 (T): H 8.730 8.730 8.788 -0.058 RESID 8 (L): N 121.330 121.330 125.080 -3.750 RESID 8 (L): HA 4.310 4.310 4.072 0.238 RESID 8 (L): C 178.800 178.800 177.173 1.627 RESID 8 (L): CA 57.580 57.580 57.018 0.562 RESID 8 (L): CB 41.970 41.970 42.061 -0.091 RESID 8 (L): H 9.100 9.100 8.682 0.418 RESID 9 (T): N 105.590 105.590 110.254 -4.664 RESID 9 (T): HA 4.428 4.428 4.309 0.119 RESID 9 (T): C 175.520 175.520 175.380 0.140 RESID 9 (T): CA 61.400 61.400 62.178 -0.778 RESID 9 (T): CB 69.140 69.140 69.274 -0.134 RESID 9 (T): H 7.630 7.630 7.547 0.083 RESID 10 (G): N 108.890 108.890 111.299 -2.409 RESID 10 (G): C 174.070 174.070 173.340 0.730 RESID 10 (G): CA 45.460 45.460 44.872 0.588 RESID 10 (G): H 7.810 7.810 7.867 -0.057 RESID 11 (K): N 121.600 121.600 120.857 0.743 RESID 11 (K): HA 4.361 4.361 4.758 -0.397 RESID 11 (K): C 175.940 175.940 175.223 0.717 RESID 11 (K): CA 56.280 56.280 54.668 1.612 RESID 11 (K): CB 33.200 33.200 34.760 -1.560 RESID 11 (K): H 7.280 7.280 7.622 -0.342 RESID 12 (T): N 120.440 120.440 118.181 2.259 RESID 12 (T): HA 5.046 5.046 5.268 -0.222 RESID 12 (T): C 174.320 174.320 174.461 -0.141 RESID 12 (T): CA 62.390 62.390 61.827 0.563 RESID 12 (T): CB 69.910 69.910 70.277 -0.367 RESID 12 (T): H 8.650 8.650 8.331 0.319 RESID 13 (I): N 127.110 127.110 121.917 5.193 RESID 13 (I): HA 4.544 4.544 4.660 -0.116 RESID 13 (I): C 175.220 175.220 174.941 0.279 RESID 13 (I): CA 59.980 59.980 59.761 0.219 RESID 13 (I): CB 40.950 40.950 41.203 -0.253 RESID 13 (I): H 9.450 9.450 8.853 0.597 RESID 14 (T): N 121.520 121.520 122.392 -0.872 RESID 14 (T): HA 4.964 4.964 5.157 -0.193 RESID 14 (T): C 173.790 173.790 174.083 -0.293 RESID 14 (T): CA 61.940 61.940 62.373 -0.433 RESID 14 (T): CB 69.650 69.650 69.298 0.352 RESID 14 (T): H 8.710 8.710 8.540 0.170 RESID 15 (L): N 124.800 124.800 126.547 -1.747 RESID 15 (L): HA 4.780 4.780 4.851 -0.071 RESID 15 (L): C 174.670 174.670 175.151 -0.481 RESID 15 (L): CA 52.830 52.830 53.051 -0.221 RESID 15 (L): CB 47.070 47.070 46.570 0.500 RESID 15 (L): H 8.710 8.710 8.788 -0.078 RESID 16 (E): N 122.160 122.160 121.801 0.359 RESID 16 (E): HA 4.917 4.917 4.528 0.389 RESID 16 (E): C 175.860 175.860 174.904 0.956 RESID 16 (E): CA 54.820 54.820 54.333 0.487 RESID 16 (E): CB 29.450 29.450 30.122 -0.672 RESID 16 (E): H 8.140 8.140 8.553 -0.413 RESID 17 (V): N 117.210 117.210 119.079 -1.869 RESID 17 (V): HA 4.714 4.714 5.107 -0.393 RESID 17 (V): C 174.160 174.160 175.034 -0.874 RESID 17 (V): CA 58.430 58.430 60.124 -1.694 RESID 17 (V): CB 36.400 36.400 35.630 0.770 RESID 17 (V): H 8.900 8.900 7.746 1.154 RESID 18 (E): N 118.990 118.990 120.030 -1.040 RESID 18 (E): HA 5.079 5.079 4.958 0.121 RESID 18 (E): C 176.160 176.160 175.440 0.720 RESID 18 (E): CA 52.720 52.720 52.525 0.195 RESID 18 (E): CB 30.310 30.310 31.082 -0.772 RESID 18 (E): H 8.640 8.640 9.133 -0.493 RESID 19 (P): HA 4.141 4.141 4.374 -0.233 RESID 19 (P): C 175.310 175.310 177.813 -2.503 RESID 19 (P): CA 65.470 65.470 65.171 0.299 RESID 19 (P): CB 31.950 31.950 32.038 -0.088 RESID 20 (S): N 103.400 103.400 111.930 -8.530 RESID 20 (S): HA 4.370 4.370 4.224 0.146 RESID 20 (S): C 174.660 174.660 175.108 -0.448 RESID 20 (S): CA 57.400 57.400 60.156 -2.756 RESID 20 (S): CB 63.370 63.370 62.784 0.586 RESID 20 (S): H 7.040 7.040 7.972 -0.932 RESID 21 (D): N 123.480 123.480 124.191 -0.711 RESID 21 (D): HA 4.695 4.695 4.671 0.024 RESID 21 (D): C 176.360 176.360 176.295 0.065 RESID 21 (D): CA 55.700 55.700 55.269 0.431 RESID 21 (D): CB 40.800 40.800 41.528 -0.728 RESID 21 (D): H 8.030 8.030 8.085 -0.055 RESID 22 (T): N 108.800 108.800 112.833 -4.033 RESID 22 (T): HA 4.920 4.920 4.468 0.452 RESID 22 (T): C 176.750 176.750 175.993 0.757 RESID 22 (T): CA 59.690 59.690 62.461 -2.771 RESID 22 (T): CB 71.200 71.200 70.127 1.073 RESID 22 (T): H 7.900 7.900 8.219 -0.319 RESID 23 (I): N 121.190 121.190 121.010 0.180 RESID 23 (I): HA 3.657 3.657 3.902 -0.245 RESID 23 (I): C 179.040 179.040 177.762 1.278 RESID 23 (I): CA 62.260 62.260 60.647 1.613 RESID 23 (I): CB 34.350 34.350 36.341 -1.991 RESID 23 (I): H 8.560 8.560 8.613 -0.053 RESID 24 (E): N 120.830 120.830 120.724 0.106 RESID 24 (E): HA 3.917 3.917 3.930 -0.013 RESID 24 (E): C 178.640 178.640 178.546 0.094 RESID 24 (E): CA 60.220 60.220 59.732 0.488 RESID 24 (E): CB 28.280 28.280 29.473 -1.193 RESID 24 (E): H 9.760 9.760 8.174 1.586 RESID 25 (N): N 120.570 120.570 118.319 2.251 RESID 25 (N): HA 4.525 4.525 4.465 0.060 RESID 25 (N): C 178.380 178.380 177.831 0.549 RESID 25 (N): CA 56.060 56.060 56.209 -0.149 RESID 25 (N): CB 38.450 38.450 38.252 0.198 RESID 25 (N): H 7.920 7.920 7.633 0.287 RESID 26 (V): N 121.710 121.710 117.772 3.938 RESID 26 (V): HA 3.397 3.397 3.598 -0.201 RESID 26 (V): C 177.950 177.950 177.979 -0.029 RESID 26 (V): CA 67.660 67.660 65.905 1.755 RESID 26 (V): CB 30.840 30.840 30.221 0.619 RESID 26 (V): H 8.070 8.070 7.486 0.584 RESID 27 (K): N 118.860 118.860 119.765 -0.905 RESID 27 (K): HA 4.580 4.580 4.194 0.386 RESID 27 (K): C 180.550 180.550 179.032 1.518 RESID 27 (K): CA 59.250 59.250 59.468 -0.218 RESID 27 (K): CB 33.730 33.730 31.973 1.757 RESID 27 (K): H 8.560 8.560 7.482 1.078 RESID 28 (A): N 123.440 123.440 120.132 3.308 RESID 28 (A): HA 4.160 4.160 4.212 -0.052 RESID 28 (A): C 180.300 180.300 178.713 1.587 RESID 28 (A): CA 55.370 55.370 54.354 1.016 RESID 28 (A): CB 17.710 17.710 18.496 -0.786 RESID 28 (A): H 8.060 8.060 7.930 0.130 RESID 29 (K): N 119.940 119.940 120.091 -0.151 RESID 29 (K): HA 4.207 4.207 4.127 0.080 RESID 29 (K): C 180.320 180.320 178.964 1.356 RESID 29 (K): CA 59.650 59.650 58.878 0.772 RESID 29 (K): CB 33.290 33.290 32.497 0.793 RESID 29 (K): H 7.850 7.850 7.643 0.207 RESID 30 (I): N 121.080 121.080 120.942 0.138 RESID 30 (I): HA 3.507 3.507 3.585 -0.078 RESID 30 (I): C 178.310 178.310 177.598 0.712 RESID 30 (I): CA 66.150 66.150 65.374 0.777 RESID 30 (I): CB 36.800 36.800 37.586 -0.786 RESID 30 (I): H 8.280 8.280 8.477 -0.197 RESID 31 (Q): N 123.490 123.490 119.644 3.846 RESID 31 (Q): HA 3.829 3.829 4.154 -0.325 RESID 31 (Q): C 178.890 178.890 178.019 0.871 RESID 31 (Q): CA 60.000 60.000 59.028 0.972 RESID 31 (Q): CB 27.720 27.720 28.605 -0.885 RESID 31 (Q): H 8.580 8.580 8.058 0.522 RESID 32 (D): N 119.360 119.360 118.462 0.898 RESID 32 (D): HA 4.354 4.354 4.486 -0.132 RESID 32 (D): C 177.250 177.250 178.030 -0.780 RESID 32 (D): CA 57.190 57.190 56.360 0.830 RESID 32 (D): CB 40.580 40.580 40.987 -0.407 RESID 32 (D): H 8.010 8.010 7.788 0.222 RESID 33 (K): N 115.130 115.130 118.748 -3.618 RESID 33 (K): HA 4.337 4.337 4.238 0.099 RESID 33 (K): C 177.870 177.870 178.251 -0.381 RESID 33 (K): CA 58.050 58.050 58.368 -0.318 RESID 33 (K): CB 34.170 34.170 33.343 0.827 RESID 33 (K): H 7.430 7.430 7.574 -0.144 RESID 34 (E): N 113.870 113.870 115.372 -1.502 RESID 34 (E): HA 4.625 4.625 4.361 0.264 RESID 34 (E): C 177.840 177.840 177.585 0.255 RESID 34 (E): CA 55.170 55.170 56.531 -1.361 RESID 34 (E): CB 32.660 32.660 30.944 1.716 RESID 34 (E): H 8.740 8.740 8.015 0.725 RESID 35 (G): N 108.650 108.650 108.293 0.357 RESID 35 (G): C 173.960 173.960 174.191 -0.231 RESID 35 (G): CA 46.080 46.080 45.406 0.674 RESID 35 (G): H 8.530 8.530 7.830 0.700 RESID 36 (I): N 119.880 119.880 122.535 -2.655 RESID 36 (I): HA 4.445 4.445 4.401 0.044 RESID 36 (I): C 173.590 173.590 174.067 -0.477 RESID 36 (I): CA 57.750 57.750 58.008 -0.258 RESID 36 (I): CB 40.580 40.580 39.000 1.580 RESID 36 (I): H 6.150 6.150 7.480 -1.330 RESID 37 (P): HA 4.634 4.634 4.889 -0.255 RESID 37 (P): C 176.940 176.940 175.853 1.087 RESID 37 (P): CA 61.660 61.660 60.855 0.805 RESID 37 (P): CB 31.850 31.850 31.416 0.434 RESID 38 (P): HA 4.117 4.117 4.199 -0.082 RESID 38 (P): C 178.320 178.320 178.043 0.277 RESID 38 (P): CA 66.260 66.260 65.611 0.650 RESID 38 (P): CB 32.890 32.890 31.758 1.132 RESID 39 (D): N 113.380 113.380 116.769 -3.389 RESID 39 (D): HA 4.430 4.430 4.299 0.131 RESID 39 (D): C 177.090 177.090 177.349 -0.259 RESID 39 (D): CA 55.640 55.640 57.201 -1.561 RESID 39 (D): CB 39.540 39.540 40.129 -0.589 RESID 39 (D): H 8.550 8.550 8.746 -0.196 RESID 40 (Q): N 116.780 116.780 116.910 -0.130 RESID 40 (Q): HA 4.464 4.464 4.413 0.051 RESID 40 (Q): C 175.380 175.380 175.815 -0.435 RESID 40 (Q): CA 55.640 55.640 54.942 0.698 RESID 40 (Q): CB 30.140 30.140 29.020 1.120 RESID 40 (Q): H 7.820 7.820 7.728 0.092 RESID 41 (Q): N 117.720 117.720 119.391 -1.671 RESID 41 (Q): HA 4.244 4.244 4.473 -0.229 RESID 41 (Q): C 176.300 176.300 175.355 0.945 RESID 41 (Q): CA 56.470 56.470 55.854 0.616 RESID 41 (Q): CB 31.650 31.650 29.593 2.058 RESID 41 (Q): H 7.480 7.480 7.485 -0.005 RESID 42 (R): N 122.680 122.680 123.368 -0.688 RESID 42 (R): HA 4.500 4.500 4.679 -0.179 RESID 42 (R): C 174.050 174.050 174.433 -0.383 RESID 42 (R): CA 55.050 55.050 55.073 -0.023 RESID 42 (R): CB 31.750 31.750 32.447 -0.697 RESID 42 (R): H 8.530 8.530 8.005 0.525 RESID 43 (L): N 124.040 124.040 125.835 -1.795 RESID 43 (L): C 175.290 175.290 174.876 0.414 RESID 43 (L): CA 52.980 52.980 54.148 -1.168 RESID 43 (L): CB 45.790 45.790 43.905 1.885 RESID 43 (L): H 8.820 8.820 8.674 0.146 RESID 44 (I): N 121.920 121.920 123.189 -1.269 RESID 44 (I): HA 4.992 4.992 4.917 0.075 RESID 44 (I): C 176.060 176.060 175.004 1.056 RESID 44 (I): CA 58.980 58.980 58.515 0.465 RESID 44 (I): CB 41.420 41.420 38.295 3.125 RESID 44 (I): H 9.030 9.030 8.129 0.901 RESID 45 (F): N 125.390 125.390 128.389 -2.999 RESID 45 (F): HA 5.045 5.045 4.869 0.176 RESID 45 (F): C 174.470 174.470 174.055 0.415 RESID 45 (F): CA 57.020 57.020 56.893 0.127 RESID 45 (F): CB 43.760 43.760 42.630 1.130 RESID 45 (F): H 8.830 8.830 9.065 -0.235 RESID 46 (A): N 132.200 132.200 130.658 1.542 RESID 46 (A): HA 3.690 3.690 3.634 0.056 RESID 46 (A): C 177.290 177.290 177.640 -0.350 RESID 46 (A): CA 52.540 52.540 52.337 0.203 RESID 46 (A): CB 16.570 16.570 16.421 0.149 RESID 46 (A): H 8.810 8.810 8.700 0.110 RESID 47 (G): N 102.340 102.340 105.054 -2.714 RESID 47 (G): C 173.810 173.810 174.055 -0.245 RESID 47 (G): CA 45.350 45.350 45.187 0.163 RESID 47 (G): H 8.130 8.130 8.521 -0.392 RESID 48 (K): N 121.570 121.570 119.635 1.935 RESID 48 (K): HA 4.622 4.622 4.622 -0.000 RESID 48 (K): C 174.700 174.700 175.330 -0.630 RESID 48 (K): CA 54.550 54.550 54.669 -0.119 RESID 48 (K): CB 34.530 34.530 34.978 -0.448 RESID 48 (K): H 7.980 7.980 7.671 0.309 RESID 49 (Q): N 122.410 122.410 121.807 0.603 RESID 49 (Q): HA 4.560 4.560 4.677 -0.117 RESID 49 (Q): C 175.670 175.670 175.823 -0.153 RESID 49 (Q): CA 55.740 55.740 56.225 -0.485 RESID 49 (Q): CB 29.000 29.000 29.709 -0.709 RESID 49 (Q): H 8.600 8.600 8.557 0.043 RESID 50 (L): N 125.520 125.520 121.872 3.648 RESID 50 (L): HA 4.090 4.090 4.605 -0.515 RESID 50 (L): C 176.660 176.660 175.721 0.939 RESID 50 (L): CA 54.240 54.240 53.711 0.529 RESID 50 (L): CB 41.570 41.570 43.540 -1.970 RESID 50 (L): H 8.530 8.530 8.254 0.276 RESID 51 (E): N 122.940 122.940 120.067 2.873 RESID 51 (E): HA 4.488 4.488 4.532 -0.044 RESID 51 (E): C 175.870 175.870 176.406 -0.536 RESID 51 (E): CA 55.960 55.960 55.500 0.460 RESID 51 (E): CB 31.570 31.570 32.502 -0.932 RESID 51 (E): H 8.400 8.400 8.531 -0.131 RESID 52 (D): N 120.030 120.030 126.999 -6.969 RESID 52 (D): HA 4.359 4.359 4.497 -0.138 RESID 52 (D): C 177.330 177.330 176.890 0.440 RESID 52 (D): CA 56.960 56.960 56.384 0.576 RESID 52 (D): CB 40.850 40.850 40.857 -0.007 RESID 52 (D): H 8.160 8.160 8.865 -0.705 RESID 53 (G): N 106.660 106.660 106.266 0.394 RESID 53 (G): C 174.870 174.870 174.595 0.275 RESID 53 (G): CA 45.170 45.170 44.954 0.216 RESID 53 (G): H 9.390 9.390 8.272 1.118 RESID 54 (R): N 119.050 119.050 120.954 -1.904 RESID 54 (R): HA 4.695 4.695 4.370 0.325 RESID 54 (R): C 175.350 175.350 175.576 -0.226 RESID 54 (R): CA 54.390 54.390 56.194 -1.804 RESID 54 (R): CB 32.650 32.650 31.492 1.158 RESID 54 (R): H 7.460 7.460 7.897 -0.437 RESID 55 (T): N 108.400 108.400 111.729 -3.329 RESID 55 (T): HA 5.240 5.240 4.829 0.411 RESID 55 (T): C 176.560 176.560 175.804 0.756 RESID 55 (T): CA 59.690 59.690 60.285 -0.596 RESID 55 (T): CB 72.260 72.260 71.624 0.636 RESID 55 (T): H 8.730 8.730 8.641 0.089 RESID 56 (L): N 117.920 117.920 122.067 -4.147 RESID 56 (L): HA 4.060 4.060 3.955 0.105 RESID 56 (L): C 180.810 180.810 178.664 2.146 RESID 56 (L): CA 58.710 58.710 58.140 0.570 RESID 56 (L): CB 40.370 40.370 41.438 -1.068 RESID 56 (L): H 8.140 8.140 8.192 -0.052 RESID 57 (S): N 113.330 113.330 115.734 -2.404 RESID 57 (S): HA 4.370 4.370 3.919 0.451 RESID 57 (S): C 178.310 178.310 176.876 1.434 RESID 57 (S): CA 61.080 61.080 62.311 -1.231 RESID 57 (S): CB 62.530 62.530 62.823 -0.293 RESID 57 (S): H 8.470 8.470 7.963 0.507 RESID 58 (D): N 124.190 124.190 121.599 2.591 RESID 58 (D): HA 4.296 4.296 4.245 0.051 RESID 58 (D): C 177.400 177.400 177.802 -0.402 RESID 58 (D): CA 57.180 57.180 56.981 0.199 RESID 58 (D): CB 40.100 40.100 40.402 -0.302 RESID 58 (D): H 7.930 7.930 7.577 0.353 RESID 59 (Y): N 115.510 115.510 115.110 0.400 RESID 59 (Y): HA 4.670 4.670 4.705 -0.035 RESID 59 (Y): C 174.700 174.700 175.064 -0.364 RESID 59 (Y): CA 58.250 58.250 57.043 1.207 RESID 59 (Y): CB 40.070 40.070 37.694 2.376 RESID 59 (Y): H 7.250 7.250 7.250 0.000 RESID 60 (N): N 115.900 115.900 117.658 -1.758 RESID 60 (N): HA 4.355 4.355 4.320 0.035 RESID 60 (N): C 174.340 174.340 174.472 -0.132 RESID 60 (N): CA 54.120 54.120 54.328 -0.208 RESID 60 (N): CB 37.410 37.410 37.826 -0.416 RESID 60 (N): H 8.150 8.150 7.872 0.278 RESID 61 (I): N 118.600 118.600 120.954 -2.354 RESID 61 (I): HA 3.393 3.393 3.958 -0.565 RESID 61 (I): C 174.610 174.610 174.659 -0.049 RESID 61 (I): CA 62.420 62.420 61.600 0.820 RESID 61 (I): CB 36.740 36.740 36.376 0.364 RESID 61 (I): H 7.250 7.250 8.141 -0.891 RESID 62 (Q): N 124.740 124.740 127.550 -2.810 RESID 62 (Q): HA 4.506 4.506 4.458 0.048 RESID 62 (Q): C 175.970 175.970 175.250 0.720 RESID 62 (Q): CA 53.660 53.660 54.306 -0.646 RESID 62 (Q): CB 31.650 31.650 29.583 2.067 RESID 62 (Q): H 7.610 7.610 7.860 -0.250 RESID 63 (K): N 120.300 120.300 118.120 2.180 RESID 63 (K): HA 4.001 4.001 3.942 0.059 RESID 63 (K): C 175.810 175.810 177.076 -1.266 RESID 63 (K): CA 57.790 57.790 57.783 0.007 RESID 63 (K): CB 32.650 32.650 32.366 0.284 RESID 63 (K): H 8.490 8.490 8.207 0.283 RESID 64 (E): N 113.950 113.950 119.055 -5.105 RESID 64 (E): HA 3.465 3.465 3.524 -0.059 RESID 64 (E): C 175.250 175.250 175.336 -0.086 RESID 64 (E): CA 57.890 57.890 57.537 0.353 RESID 64 (E): CB 25.900 25.900 28.685 -2.785 RESID 64 (E): H 9.280 9.280 8.999 0.281 RESID 65 (S): N 114.730 114.730 114.377 0.353 RESID 65 (S): HA 4.640 4.640 4.714 -0.074 RESID 65 (S): C 172.160 172.160 173.608 -1.448 RESID 65 (S): CA 60.890 60.890 59.388 1.502 RESID 65 (S): CB 64.910 64.910 64.548 0.362 RESID 65 (S): H 7.670 7.670 7.451 0.219 RESID 66 (T): N 117.110 117.110 119.678 -2.568 RESID 66 (T): HA 5.270 5.270 5.076 0.194 RESID 66 (T): C 173.950 173.950 173.982 -0.032 RESID 66 (T): CA 62.340 62.340 62.254 0.086 RESID 66 (T): CB 70.080 70.080 70.402 -0.322 RESID 66 (T): H 8.730 8.730 8.424 0.306 RESID 67 (L): N 127.110 127.110 125.950 1.160 RESID 67 (L): HA 5.060 5.060 5.112 -0.052 RESID 67 (L): C 175.770 175.770 175.536 0.234 RESID 67 (L): CA 53.900 53.900 53.997 -0.097 RESID 67 (L): CB 44.260 44.260 44.537 -0.277 RESID 67 (L): H 9.410 9.410 8.684 0.726 RESID 68 (H): N 118.380 118.380 122.239 -3.859 RESID 68 (H): HA 5.240 5.240 5.238 0.002 RESID 68 (H): C 173.150 173.150 175.235 -2.085 RESID 68 (H): CA 55.000 55.000 53.778 1.222 RESID 68 (H): CB 30.530 30.530 29.927 0.603 RESID 68 (H): H 9.230 9.230 8.653 0.577 RESID 69 (L): N 124.460 124.460 126.886 -2.426 RESID 69 (L): HA 5.190 5.190 4.494 0.696 RESID 69 (L): C 175.270 175.270 174.942 0.328 RESID 69 (L): CA 53.890 53.890 55.879 -1.989 RESID 69 (L): CB 44.380 44.380 43.015 1.365 RESID 69 (L): H 8.340 8.340 7.902 0.438 RESID 70 (V): N 126.940 126.940 122.051 4.889 RESID 70 (V): HA 4.350 4.350 4.519 -0.169 RESID 70 (V): C 174.000 174.000 173.905 0.095 RESID 70 (V): CA 60.800 60.800 59.532 1.268 RESID 70 (V): CB 34.910 34.910 35.605 -0.695 RESID 70 (V): H 9.200 9.200 8.788 0.412 RESID 71 (L): N 123.130 123.130 122.259 0.871 RESID 71 (L): HA 5.060 5.060 4.921 0.139 RESID 71 (L): C 177.830 177.830 178.099 -0.269 RESID 71 (L): CA 53.940 53.940 53.885 0.055 RESID 71 (L): CB 42.850 42.850 43.335 -0.485 RESID 71 (L): H 8.120 8.120 8.365 -0.245 RESID 72 (R): N 123.490 123.490 124.801 -1.311 RESID 72 (R): HA 4.301 4.301 4.316 -0.015 RESID 72 (R): C 175.350 175.350 175.112 0.238 RESID 72 (R): CA 55.610 55.610 55.372 0.238 RESID 72 (R): CB 31.350 31.350 28.757 2.593 RESID 72 (R): H 8.580 8.580 8.545 0.035 N HA C CA CB H RESID 3 (I): -0.001 0.125 -1.206 -0.082 0.910 -0.227 RESID 4 (F): 0.043 -0.151 -0.143 -0.092 -0.336 0.756 RESID 5 (V): -1.960 -0.049 0.033 -0.929 0.229 0.287 RESID 6 (K): 0.053 0.168 0.895 0.322 0.316 -0.608 RESID 7 (T): -0.483 0.154 1.085 0.325 -0.829 -0.058 RESID 8 (L): -3.750 0.238 1.627 0.562 -0.091 0.418 RESID 9 (T): -4.664 0.119 0.140 -0.778 -0.134 0.083 RESID 10 (G): -2.409 ----- 0.730 0.588 ----- -0.057 RESID 11 (K): 0.743 -0.397 0.717 1.612 -1.560 -0.342 RESID 12 (T): 2.259 -0.222 -0.141 0.563 -0.367 0.319 RESID 13 (I): 5.193 -0.116 0.279 0.219 -0.253 0.597 RESID 14 (T): -0.872 -0.193 -0.293 -0.433 0.352 0.170 RESID 15 (L): -1.747 -0.071 -0.481 -0.221 0.500 -0.078 RESID 16 (E): 0.359 0.389 0.956 0.487 -0.672 -0.413 RESID 17 (V): -1.869 -0.393 -0.874 -1.694 0.770 1.154 RESID 18 (E): -1.040 0.121 0.720 0.195 -0.772 -0.493 RESID 19 (P): ----- -0.233 -2.503 0.299 -0.088 ----- RESID 20 (S): -8.530 0.146 -0.448 -2.756 0.586 -0.932 RESID 21 (D): -0.711 0.024 0.065 0.431 -0.728 -0.055 RESID 22 (T): -4.033 0.452 0.757 -2.771 1.073 -0.319 RESID 23 (I): 0.180 -0.245 1.278 1.613 -1.991 -0.053 RESID 24 (E): 0.106 -0.013 0.094 0.488 -1.193 1.586 RESID 25 (N): 2.251 0.060 0.549 -0.149 0.198 0.287 RESID 26 (V): 3.938 -0.201 -0.029 1.755 0.619 0.584 RESID 27 (K): -0.905 0.386 1.518 -0.218 1.757 1.078 RESID 28 (A): 3.308 -0.052 1.587 1.016 -0.786 0.130 RESID 29 (K): -0.151 0.080 1.356 0.772 0.793 0.207 RESID 30 (I): 0.138 -0.078 0.712 0.777 -0.786 -0.197 RESID 31 (Q): 3.846 -0.325 0.871 0.972 -0.885 0.522 RESID 32 (D): 0.898 -0.132 -0.780 0.830 -0.407 0.222 RESID 33 (K): -3.618 0.099 -0.381 -0.318 0.827 -0.144 RESID 34 (E): -1.502 0.264 0.255 -1.361 1.716 0.725 RESID 35 (G): 0.357 ----- -0.231 0.674 ----- 0.700 RESID 36 (I): -2.655 0.044 -0.477 -0.258 1.580 -1.330 RESID 37 (P): ----- -0.255 1.087 0.805 0.434 ----- RESID 38 (P): ----- -0.082 0.277 0.650 1.132 ----- RESID 39 (D): -3.389 0.131 -0.259 -1.561 -0.589 -0.196 RESID 40 (Q): -0.130 0.051 -0.435 0.698 1.120 0.092 RESID 41 (Q): -1.671 -0.229 0.945 0.616 2.058 -0.005 RESID 42 (R): -0.688 -0.179 -0.383 -0.023 -0.697 0.525 RESID 43 (L): -1.795 ----- 0.414 -1.168 1.885 0.146 RESID 44 (I): -1.269 0.075 1.056 0.465 3.125 0.901 RESID 45 (F): -2.999 0.176 0.415 0.127 1.130 -0.235 RESID 46 (A): 1.542 0.056 -0.350 0.203 0.149 0.110 RESID 47 (G): -2.714 ----- -0.245 0.163 ----- -0.392 RESID 48 (K): 1.935 -0.000 -0.630 -0.119 -0.448 0.309 RESID 49 (Q): 0.603 -0.117 -0.153 -0.485 -0.709 0.043 RESID 50 (L): 3.648 -0.515 0.939 0.529 -1.970 0.276 RESID 51 (E): 2.873 -0.044 -0.536 0.460 -0.932 -0.131 RESID 52 (D): -6.969 -0.138 0.440 0.576 -0.007 -0.705 RESID 53 (G): 0.394 ----- 0.275 0.216 ----- 1.118 RESID 54 (R): -1.904 0.325 -0.226 -1.804 1.158 -0.437 RESID 55 (T): -3.329 0.411 0.756 -0.596 0.636 0.089 RESID 56 (L): -4.147 0.105 2.146 0.570 -1.068 -0.052 RESID 57 (S): -2.404 0.451 1.434 -1.231 -0.293 0.507 RESID 58 (D): 2.591 0.051 -0.402 0.199 -0.302 0.353 RESID 59 (Y): 0.400 -0.035 -0.364 1.207 2.376 0.000 RESID 60 (N): -1.758 0.035 -0.132 -0.208 -0.416 0.278 RESID 61 (I): -2.354 -0.565 -0.049 0.820 0.364 -0.891 RESID 62 (Q): -2.810 0.048 0.720 -0.646 2.067 -0.250 RESID 63 (K): 2.180 0.059 -1.266 0.007 0.284 0.283 RESID 64 (E): -5.105 -0.059 -0.086 0.353 -2.785 0.281 RESID 65 (S): 0.353 -0.074 -1.448 1.502 0.362 0.219 RESID 66 (T): -2.568 0.194 -0.032 0.086 -0.322 0.306 RESID 67 (L): 1.160 -0.052 0.234 -0.097 -0.277 0.726 RESID 68 (H): -3.859 0.002 -2.085 1.222 0.603 0.577 RESID 69 (L): -2.426 0.696 0.328 -1.989 1.365 0.438 RESID 70 (V): 4.889 -0.169 0.095 1.268 -0.695 0.412 RESID 71 (L): 0.871 0.139 -0.269 0.055 -0.485 -0.245 RESID 72 (R): -1.311 -0.015 0.238 0.238 2.593 0.035 DATA CS_STAT_INFO N RMS: 2.730 ppm Count: 68 Average Difference: 0.729 +/- 2.650 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 74 Average Difference: -0.041 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.843 ppm Count: 71 Average Difference: -0.155 +/- 0.834 ppm DATA CS_STAT_INFO CA RMS: 0.941 ppm Count: 71 Average Difference: -0.061 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 1.138 ppm Count: 67 Average Difference: -0.185 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 68 Average Difference: -0.138 +/- 0.506 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.678 2.542 RESID 2 (Q): HA 5.249 5.249 5.437 -0.188 RESID 2 (Q): C 175.920 175.920 175.563 0.357 RESID 2 (Q): CA 55.080 55.080 55.041 0.039 RESID 2 (Q): CB 30.760 30.760 30.178 0.582 RESID 2 (Q): H 8.900 8.900 8.452 0.448 RESID 3 (I): N 115.340 115.340 116.733 -1.393 RESID 3 (I): HA 4.213 4.213 4.261 -0.048 RESID 3 (I): C 172.450 172.450 173.351 -0.901 RESID 3 (I): CA 59.570 59.570 59.815 -0.245 RESID 3 (I): CB 42.210 42.210 41.822 0.388 RESID 3 (I): H 8.320 8.320 8.378 -0.058 RESID 4 (F): N 118.110 118.110 121.146 -3.036 RESID 4 (F): HA 5.630 5.630 5.332 0.298 RESID 4 (F): C 175.320 175.320 175.271 0.049 RESID 4 (F): CA 55.210 55.210 54.692 0.518 RESID 4 (F): CB 41.480 41.480 41.980 -0.499 RESID 4 (F): H 8.610 8.610 8.884 -0.274 RESID 5 (V): N 121.000 121.000 121.968 -0.968 RESID 5 (V): HA 4.725 4.725 4.981 -0.256 RESID 5 (V): C 174.870 174.870 174.532 0.338 RESID 5 (V): CA 60.620 60.620 60.780 -0.160 RESID 5 (V): CB 34.230 34.230 34.771 -0.541 RESID 5 (V): H 9.300 9.300 8.340 0.960 RESID 6 (K): N 127.520 127.520 129.140 -1.620 RESID 6 (K): HA 5.367 5.367 5.184 0.183 RESID 6 (K): C 177.140 177.140 176.696 0.444 RESID 6 (K): CA 54.520 54.520 54.869 -0.349 RESID 6 (K): CB 35.050 35.050 34.625 0.425 RESID 6 (K): H 8.820 8.820 8.178 0.642 RESID 7 (T): N 115.400 115.400 119.838 -4.438 RESID 7 (T): HA 4.970 4.970 4.279 0.691 RESID 7 (T): C 176.910 176.910 176.498 0.412 RESID 7 (T): CA 60.470 60.470 60.891 -0.421 RESID 7 (T): CB 70.630 70.630 69.448 1.182 RESID 7 (T): H 8.730 8.730 8.233 0.497 RESID 8 (L): N 121.330 121.330 120.771 0.559 RESID 8 (L): HA 4.310 4.310 4.156 0.154 RESID 8 (L): C 178.800 178.800 177.673 1.127 RESID 8 (L): CA 57.580 57.580 57.602 -0.022 RESID 8 (L): CB 41.970 41.970 41.659 0.311 RESID 8 (L): H 9.100 9.100 8.563 0.537 RESID 9 (T): N 105.590 105.590 107.756 -2.166 RESID 9 (T): HA 4.428 4.428 4.461 -0.033 RESID 9 (T): C 175.520 175.520 174.906 0.614 RESID 9 (T): CA 61.400 61.400 61.732 -0.332 RESID 9 (T): CB 69.140 69.140 68.853 0.287 RESID 9 (T): H 7.630 7.630 7.866 -0.236 RESID 10 (G): N 108.890 108.890 110.560 -1.670 RESID 10 (G): C 174.070 174.070 173.858 0.212 RESID 10 (G): CA 45.460 45.460 44.819 0.641 RESID 10 (G): H 7.810 7.810 7.610 0.200 RESID 11 (K): N 121.600 121.600 121.432 0.168 RESID 11 (K): HA 4.361 4.361 4.318 0.043 RESID 11 (K): C 175.940 175.940 175.604 0.336 RESID 11 (K): CA 56.280 56.280 56.767 -0.486 RESID 11 (K): CB 33.200 33.200 33.394 -0.194 RESID 11 (K): H 7.280 7.280 7.923 -0.643 RESID 12 (T): N 120.440 120.440 121.785 -1.345 RESID 12 (T): HA 5.046 5.046 4.928 0.118 RESID 12 (T): C 174.320 174.320 174.815 -0.495 RESID 12 (T): CA 62.390 62.390 62.109 0.281 RESID 12 (T): CB 69.910 69.910 69.459 0.452 RESID 12 (T): H 8.650 8.650 8.458 0.192 RESID 13 (I): N 127.110 127.110 127.317 -0.207 RESID 13 (I): HA 4.544 4.544 4.361 0.183 RESID 13 (I): C 175.220 175.220 175.635 -0.415 RESID 13 (I): CA 59.980 59.980 61.175 -1.194 RESID 13 (I): CB 40.950 40.950 38.886 2.063 RESID 13 (I): H 9.450 9.450 8.926 0.524 RESID 14 (T): N 121.520 121.520 118.453 3.067 RESID 14 (T): HA 4.964 4.964 5.183 -0.219 RESID 14 (T): C 173.790 173.790 173.330 0.460 RESID 14 (T): CA 61.940 61.940 60.600 1.340 RESID 14 (T): CB 69.650 69.650 70.694 -1.044 RESID 14 (T): H 8.710 8.710 8.170 0.540 RESID 15 (L): N 124.800 124.800 126.031 -1.231 RESID 15 (L): HA 4.780 4.780 4.788 -0.008 RESID 15 (L): C 174.670 174.670 175.046 -0.376 RESID 15 (L): CA 52.830 52.830 54.295 -1.465 RESID 15 (L): CB 47.070 47.070 46.212 0.858 RESID 15 (L): H 8.710 8.710 8.529 0.181 RESID 16 (E): N 122.160 122.160 123.463 -1.303 RESID 16 (E): HA 4.917 4.917 5.217 -0.300 RESID 16 (E): C 175.860 175.860 175.845 0.015 RESID 16 (E): CA 54.820 54.820 55.048 -0.228 RESID 16 (E): CB 29.450 29.450 30.810 -1.360 RESID 16 (E): H 8.140 8.140 8.457 -0.317 RESID 17 (V): N 117.210 117.210 119.423 -2.213 RESID 17 (V): HA 4.714 4.714 4.891 -0.177 RESID 17 (V): C 174.160 174.160 175.023 -0.863 RESID 17 (V): CA 58.430 58.430 59.150 -0.720 RESID 17 (V): CB 36.400 36.400 35.470 0.930 RESID 17 (V): H 8.900 8.900 8.804 0.096 RESID 18 (E): N 118.990 118.990 119.225 -0.235 RESID 18 (E): HA 5.079 5.079 4.879 0.200 RESID 18 (E): C 176.160 176.160 175.057 1.103 RESID 18 (E): CA 52.720 52.720 52.791 -0.071 RESID 18 (E): CB 30.310 30.310 30.479 -0.169 RESID 18 (E): H 8.640 8.640 8.826 -0.186 RESID 19 (P): HA 4.141 4.141 4.220 -0.079 RESID 19 (P): C 175.310 175.310 178.204 -2.894 RESID 19 (P): CA 65.470 65.470 65.860 -0.390 RESID 19 (P): CB 31.950 31.950 31.957 -0.007 RESID 20 (S): N 103.400 103.400 108.582 -5.182 RESID 20 (S): HA 4.370 4.370 4.275 0.095 RESID 20 (S): C 174.660 174.660 174.611 0.049 RESID 20 (S): CA 57.400 57.400 58.863 -1.463 RESID 20 (S): CB 63.370 63.370 62.780 0.590 RESID 20 (S): H 7.040 7.040 8.055 -1.015 RESID 21 (D): N 123.480 123.480 123.969 -0.489 RESID 21 (D): HA 4.695 4.695 4.809 -0.114 RESID 21 (D): C 176.360 176.360 175.534 0.826 RESID 21 (D): CA 55.700 55.700 55.221 0.479 RESID 21 (D): CB 40.800 40.800 42.581 -1.782 RESID 21 (D): H 8.030 8.030 7.986 0.044 RESID 22 (T): N 108.800 108.800 111.167 -2.367 RESID 22 (T): HA 4.920 4.920 4.927 -0.007 RESID 22 (T): C 176.750 176.750 175.814 0.936 RESID 22 (T): CA 59.690 59.690 60.580 -0.890 RESID 22 (T): CB 71.200 71.200 71.129 0.071 RESID 22 (T): H 7.900 7.900 8.188 -0.288 RESID 23 (I): N 121.190 121.190 123.148 -1.958 RESID 23 (I): HA 3.657 3.657 3.741 -0.084 RESID 23 (I): C 179.040 179.040 177.358 1.682 RESID 23 (I): CA 62.260 62.260 62.916 -0.656 RESID 23 (I): CB 34.350 34.350 36.808 -2.458 RESID 23 (I): H 8.560 8.560 8.733 -0.173 RESID 24 (E): N 120.830 120.830 119.806 1.024 RESID 24 (E): HA 3.917 3.917 3.853 0.064 RESID 24 (E): C 178.640 178.640 178.297 0.343 RESID 24 (E): CA 60.220 60.220 60.125 0.095 RESID 24 (E): CB 28.280 28.280 29.465 -1.185 RESID 24 (E): H 9.760 9.760 8.303 1.457 RESID 25 (N): N 120.570 120.570 118.312 2.258 RESID 25 (N): HA 4.525 4.525 4.555 -0.030 RESID 25 (N): C 178.380 178.380 177.743 0.637 RESID 25 (N): CA 56.060 56.060 55.794 0.266 RESID 25 (N): CB 38.450 38.450 38.165 0.285 RESID 25 (N): H 7.920 7.920 7.542 0.378 RESID 26 (V): N 121.710 121.710 119.900 1.810 RESID 26 (V): HA 3.397 3.397 3.615 -0.218 RESID 26 (V): C 177.950 177.950 177.899 0.051 RESID 26 (V): CA 67.660 67.660 66.634 1.026 RESID 26 (V): CB 30.840 30.840 30.833 0.007 RESID 26 (V): H 8.070 8.070 8.343 -0.273 RESID 27 (K): N 118.860 118.860 119.382 -0.522 RESID 27 (K): HA 4.580 4.580 4.243 0.337 RESID 27 (K): C 180.550 180.550 179.132 1.418 RESID 27 (K): CA 59.250 59.250 59.370 -0.119 RESID 27 (K): CB 33.730 33.730 32.162 1.568 RESID 27 (K): H 8.560 8.560 8.613 -0.053 RESID 28 (A): N 123.440 123.440 122.729 0.711 RESID 28 (A): HA 4.160 4.160 4.107 0.053 RESID 28 (A): C 180.300 180.300 178.956 1.344 RESID 28 (A): CA 55.370 55.370 54.877 0.493 RESID 28 (A): CB 17.710 17.710 18.469 -0.759 RESID 28 (A): H 8.060 8.060 8.428 -0.368 RESID 29 (K): N 119.940 119.940 120.190 -0.250 RESID 29 (K): HA 4.207 4.207 4.010 0.197 RESID 29 (K): C 180.320 180.320 178.983 1.337 RESID 29 (K): CA 59.650 59.650 59.483 0.167 RESID 29 (K): CB 33.290 33.290 32.415 0.875 RESID 29 (K): H 7.850 7.850 7.776 0.074 RESID 30 (I): N 121.080 121.080 120.297 0.783 RESID 30 (I): HA 3.507 3.507 3.492 0.015 RESID 30 (I): C 178.310 178.310 177.347 0.963 RESID 30 (I): CA 66.150 66.150 65.766 0.384 RESID 30 (I): CB 36.800 36.800 37.538 -0.738 RESID 30 (I): H 8.280 8.280 8.333 -0.053 RESID 31 (Q): N 123.490 123.490 118.840 4.650 RESID 31 (Q): HA 3.829 3.829 3.869 -0.040 RESID 31 (Q): C 178.890 178.890 177.813 1.077 RESID 31 (Q): CA 60.000 60.000 59.084 0.916 RESID 31 (Q): CB 27.720 27.720 28.291 -0.571 RESID 31 (Q): H 8.580 8.580 7.724 0.856 RESID 32 (D): N 119.360 119.360 118.968 0.392 RESID 32 (D): HA 4.354 4.354 4.412 -0.058 RESID 32 (D): C 177.250 177.250 178.100 -0.850 RESID 32 (D): CA 57.190 57.190 56.744 0.446 RESID 32 (D): CB 40.580 40.580 40.861 -0.281 RESID 32 (D): H 8.010 8.010 7.823 0.187 RESID 33 (K): N 115.130 115.130 118.551 -3.421 RESID 33 (K): HA 4.337 4.337 4.260 0.077 RESID 33 (K): C 177.870 177.870 178.302 -0.432 RESID 33 (K): CA 58.050 58.050 58.386 -0.336 RESID 33 (K): CB 34.170 34.170 33.683 0.487 RESID 33 (K): H 7.430 7.430 7.581 -0.151 RESID 34 (E): N 113.870 113.870 114.609 -0.739 RESID 34 (E): HA 4.625 4.625 4.436 0.189 RESID 34 (E): C 177.840 177.840 177.266 0.574 RESID 34 (E): CA 55.170 55.170 56.202 -1.032 RESID 34 (E): CB 32.660 32.660 31.421 1.239 RESID 34 (E): H 8.740 8.740 8.334 0.406 RESID 35 (G): N 108.650 108.650 108.532 0.118 RESID 35 (G): C 173.960 173.960 174.205 -0.245 RESID 35 (G): CA 46.080 46.080 45.197 0.883 RESID 35 (G): H 8.530 8.530 7.782 0.748 RESID 36 (I): N 119.880 119.880 117.810 2.070 RESID 36 (I): HA 4.445 4.445 4.586 -0.141 RESID 36 (I): C 173.590 173.590 173.636 -0.046 RESID 36 (I): CA 57.750 57.750 57.702 0.048 RESID 36 (I): CB 40.580 40.580 38.959 1.621 RESID 36 (I): H 6.150 6.150 7.393 -1.243 RESID 37 (P): HA 4.634 4.634 4.605 0.029 RESID 37 (P): C 176.940 176.940 176.079 0.861 RESID 37 (P): CA 61.660 61.660 62.233 -0.572 RESID 37 (P): CB 31.850 31.850 31.424 0.426 RESID 38 (P): HA 4.117 4.117 4.345 -0.228 RESID 38 (P): C 178.320 178.320 178.463 -0.143 RESID 38 (P): CA 66.260 66.260 65.016 1.244 RESID 38 (P): CB 32.890 32.890 32.087 0.803 RESID 39 (D): N 113.380 113.380 116.556 -3.176 RESID 39 (D): HA 4.430 4.430 4.365 0.065 RESID 39 (D): C 177.090 177.090 177.415 -0.325 RESID 39 (D): CA 55.640 55.640 56.427 -0.787 RESID 39 (D): CB 39.540 39.540 40.295 -0.755 RESID 39 (D): H 8.550 8.550 8.565 -0.015 RESID 40 (Q): N 116.780 116.780 116.302 0.478 RESID 40 (Q): HA 4.464 4.464 4.191 0.273 RESID 40 (Q): C 175.380 175.380 176.039 -0.659 RESID 40 (Q): CA 55.640 55.640 56.433 -0.793 RESID 40 (Q): CB 30.140 30.140 29.070 1.070 RESID 40 (Q): H 7.820 7.820 7.689 0.131 RESID 41 (Q): N 117.720 117.720 118.962 -1.242 RESID 41 (Q): HA 4.244 4.244 4.560 -0.316 RESID 41 (Q): C 176.300 176.300 174.754 1.546 RESID 41 (Q): CA 56.470 56.470 54.806 1.664 RESID 41 (Q): CB 31.650 31.650 29.099 2.551 RESID 41 (Q): H 7.480 7.480 7.389 0.091 RESID 42 (R): N 122.680 122.680 125.795 -3.115 RESID 42 (R): HA 4.500 4.500 4.301 0.199 RESID 42 (R): C 174.050 174.050 174.343 -0.293 RESID 42 (R): CA 55.050 55.050 56.532 -1.482 RESID 42 (R): CB 31.750 31.750 31.157 0.593 RESID 42 (R): H 8.530 8.530 8.130 0.400 RESID 43 (L): N 124.040 124.040 125.663 -1.623 RESID 43 (L): C 175.290 175.290 175.940 -0.650 RESID 43 (L): CA 52.980 52.980 53.868 -0.888 RESID 43 (L): CB 45.790 45.790 45.373 0.416 RESID 43 (L): H 8.820 8.820 8.609 0.211 RESID 44 (I): N 121.920 121.920 121.309 0.611 RESID 44 (I): HA 4.992 4.992 4.805 0.187 RESID 44 (I): C 176.060 176.060 174.285 1.775 RESID 44 (I): CA 58.980 58.980 60.483 -1.503 RESID 44 (I): CB 41.420 41.420 40.967 0.453 RESID 44 (I): H 9.030 9.030 8.266 0.764 RESID 45 (F): N 125.390 125.390 128.114 -2.724 RESID 45 (F): HA 5.045 5.045 5.041 0.004 RESID 45 (F): C 174.470 174.470 174.847 -0.377 RESID 45 (F): CA 57.020 57.020 55.694 1.326 RESID 45 (F): CB 43.760 43.760 42.850 0.910 RESID 45 (F): H 8.830 8.830 8.563 0.267 RESID 46 (A): N 132.200 132.200 129.625 2.575 RESID 46 (A): HA 3.690 3.690 3.688 0.002 RESID 46 (A): C 177.290 177.290 177.224 0.066 RESID 46 (A): CA 52.540 52.540 53.093 -0.553 RESID 46 (A): CB 16.570 16.570 16.565 0.005 RESID 46 (A): H 8.810 8.810 8.858 -0.048 RESID 47 (G): N 102.340 102.340 104.264 -1.924 RESID 47 (G): C 173.810 173.810 174.284 -0.474 RESID 47 (G): CA 45.350 45.350 45.199 0.151 RESID 47 (G): H 8.130 8.130 8.393 -0.263 RESID 48 (K): N 121.570 121.570 122.918 -1.348 RESID 48 (K): HA 4.622 4.622 4.541 0.081 RESID 48 (K): C 174.700 174.700 175.266 -0.566 RESID 48 (K): CA 54.550 54.550 54.666 -0.116 RESID 48 (K): CB 34.530 34.530 34.079 0.451 RESID 48 (K): H 7.980 7.980 7.782 0.198 RESID 49 (Q): N 122.410 122.410 127.056 -4.646 RESID 49 (Q): HA 4.560 4.560 4.477 0.083 RESID 49 (Q): C 175.670 175.670 175.492 0.178 RESID 49 (Q): CA 55.740 55.740 56.419 -0.679 RESID 49 (Q): CB 29.000 29.000 29.147 -0.147 RESID 49 (Q): H 8.600 8.600 8.688 -0.088 RESID 50 (L): N 125.520 125.520 128.810 -3.290 RESID 50 (L): HA 4.090 4.090 4.013 0.077 RESID 50 (L): C 176.660 176.660 176.073 0.587 RESID 50 (L): CA 54.240 54.240 54.879 -0.639 RESID 50 (L): CB 41.570 41.570 42.566 -0.996 RESID 50 (L): H 8.530 8.530 7.946 0.584 RESID 51 (E): N 122.940 122.940 122.868 0.072 RESID 51 (E): HA 4.488 4.488 4.521 -0.033 RESID 51 (E): C 175.870 175.870 176.393 -0.523 RESID 51 (E): CA 55.960 55.960 55.321 0.639 RESID 51 (E): CB 31.570 31.570 31.010 0.560 RESID 51 (E): H 8.400 8.400 7.976 0.424 RESID 52 (D): N 120.030 120.030 125.046 -5.016 RESID 52 (D): HA 4.359 4.359 4.401 -0.042 RESID 52 (D): C 177.330 177.330 177.722 -0.392 RESID 52 (D): CA 56.960 56.960 57.502 -0.542 RESID 52 (D): CB 40.850 40.850 40.856 -0.006 RESID 52 (D): H 8.160 8.160 8.861 -0.701 RESID 53 (G): N 106.660 106.660 104.663 1.997 RESID 53 (G): C 174.870 174.870 174.108 0.762 RESID 53 (G): CA 45.170 45.170 44.525 0.645 RESID 53 (G): H 9.390 9.390 8.290 1.100 RESID 54 (R): N 119.050 119.050 120.667 -1.617 RESID 54 (R): HA 4.695 4.695 4.641 0.054 RESID 54 (R): C 175.350 175.350 175.727 -0.377 RESID 54 (R): CA 54.390 54.390 54.651 -0.261 RESID 54 (R): CB 32.650 32.650 32.295 0.355 RESID 54 (R): H 7.460 7.460 7.823 -0.363 RESID 55 (T): N 108.400 108.400 112.717 -4.317 RESID 55 (T): HA 5.240 5.240 4.750 0.490 RESID 55 (T): C 176.560 176.560 176.812 -0.252 RESID 55 (T): CA 59.690 59.690 60.756 -1.066 RESID 55 (T): CB 72.260 72.260 70.358 1.903 RESID 55 (T): H 8.730 8.730 8.662 0.068 RESID 56 (L): N 117.920 117.920 121.044 -3.124 RESID 56 (L): HA 4.060 4.060 4.077 -0.017 RESID 56 (L): C 180.810 180.810 178.619 2.191 RESID 56 (L): CA 58.710 58.710 58.808 -0.098 RESID 56 (L): CB 40.370 40.370 41.509 -1.139 RESID 56 (L): H 8.140 8.140 8.667 -0.527 RESID 57 (S): N 113.330 113.330 112.430 0.900 RESID 57 (S): HA 4.370 4.370 4.226 0.144 RESID 57 (S): C 178.310 178.310 175.882 2.428 RESID 57 (S): CA 61.080 61.080 61.435 -0.355 RESID 57 (S): CB 62.530 62.530 62.548 -0.019 RESID 57 (S): H 8.470 8.470 7.988 0.482 RESID 58 (D): N 124.190 124.190 120.781 3.409 RESID 58 (D): HA 4.296 4.296 4.360 -0.064 RESID 58 (D): C 177.400 177.400 175.637 1.763 RESID 58 (D): CA 57.180 57.180 55.733 1.447 RESID 58 (D): CB 40.100 40.100 40.602 -0.502 RESID 58 (D): H 7.930 7.930 7.787 0.143 RESID 59 (Y): N 115.510 115.510 115.103 0.407 RESID 59 (Y): HA 4.670 4.670 4.727 -0.057 RESID 59 (Y): C 174.700 174.700 174.660 0.040 RESID 59 (Y): CA 58.250 58.250 56.051 2.199 RESID 59 (Y): CB 40.070 40.070 38.520 1.550 RESID 59 (Y): H 7.250 7.250 6.930 0.320 RESID 60 (N): N 115.900 115.900 118.313 -2.413 RESID 60 (N): HA 4.355 4.355 4.382 -0.027 RESID 60 (N): C 174.340 174.340 174.671 -0.331 RESID 60 (N): CA 54.120 54.120 54.143 -0.023 RESID 60 (N): CB 37.410 37.410 37.389 0.021 RESID 60 (N): H 8.150 8.150 7.708 0.442 RESID 61 (I): N 118.600 118.600 119.715 -1.115 RESID 61 (I): HA 3.393 3.393 4.039 -0.646 RESID 61 (I): C 174.610 174.610 175.291 -0.681 RESID 61 (I): CA 62.420 62.420 61.882 0.538 RESID 61 (I): CB 36.740 36.740 37.969 -1.229 RESID 61 (I): H 7.250 7.250 8.020 -0.770 RESID 62 (Q): N 124.740 124.740 125.752 -1.012 RESID 62 (Q): HA 4.506 4.506 4.687 -0.181 RESID 62 (Q): C 175.970 175.970 175.461 0.509 RESID 62 (Q): CA 53.660 53.660 53.329 0.331 RESID 62 (Q): CB 31.650 31.650 31.576 0.074 RESID 62 (Q): H 7.610 7.610 8.280 -0.670 RESID 63 (K): N 120.300 120.300 124.103 -3.803 RESID 63 (K): HA 4.001 4.001 3.912 0.089 RESID 63 (K): C 175.810 175.810 176.608 -0.798 RESID 63 (K): CA 57.790 57.790 57.985 -0.195 RESID 63 (K): CB 32.650 32.650 31.884 0.766 RESID 63 (K): H 8.490 8.490 8.704 -0.214 RESID 64 (E): N 113.950 113.950 120.374 -6.424 RESID 64 (E): HA 3.465 3.465 3.353 0.112 RESID 64 (E): C 175.250 175.250 175.192 0.058 RESID 64 (E): CA 57.890 57.890 57.614 0.276 RESID 64 (E): CB 25.900 25.900 28.597 -2.697 RESID 64 (E): H 9.280 9.280 8.699 0.581 RESID 65 (S): N 114.730 114.730 114.747 -0.017 RESID 65 (S): HA 4.640 4.640 4.428 0.212 RESID 65 (S): C 172.160 172.160 173.796 -1.636 RESID 65 (S): CA 60.890 60.890 59.997 0.893 RESID 65 (S): CB 64.910 64.910 64.021 0.889 RESID 65 (S): H 7.670 7.670 7.701 -0.031 RESID 66 (T): N 117.110 117.110 118.457 -1.347 RESID 66 (T): HA 5.270 5.270 5.068 0.202 RESID 66 (T): C 173.950 173.950 173.697 0.253 RESID 66 (T): CA 62.340 62.340 61.497 0.843 RESID 66 (T): CB 70.080 70.080 70.251 -0.171 RESID 66 (T): H 8.730 8.730 8.404 0.326 RESID 67 (L): N 127.110 127.110 128.258 -1.148 RESID 67 (L): HA 5.060 5.060 4.484 0.576 RESID 67 (L): C 175.770 175.770 175.773 -0.003 RESID 67 (L): CA 53.900 53.900 54.366 -0.466 RESID 67 (L): CB 44.260 44.260 42.726 1.534 RESID 67 (L): H 9.410 9.410 8.989 0.421 RESID 68 (H): N 118.380 118.380 123.537 -5.157 RESID 68 (H): HA 5.240 5.240 5.398 -0.158 RESID 68 (H): C 173.150 173.150 174.117 -0.967 RESID 68 (H): CA 55.000 55.000 54.369 0.631 RESID 68 (H): CB 30.530 30.530 33.215 -2.685 RESID 68 (H): H 9.230 9.230 8.912 0.318 RESID 69 (L): N 124.460 124.460 123.675 0.785 RESID 69 (L): HA 5.190 5.190 4.930 0.260 RESID 69 (L): C 175.270 175.270 174.512 0.758 RESID 69 (L): CA 53.890 53.890 54.718 -0.828 RESID 69 (L): CB 44.380 44.380 44.771 -0.391 RESID 69 (L): H 8.340 8.340 7.334 1.006 RESID 70 (V): N 126.940 126.940 126.894 0.046 RESID 70 (V): HA 4.350 4.350 4.286 0.064 RESID 70 (V): C 174.000 174.000 174.537 -0.537 RESID 70 (V): CA 60.800 60.800 60.945 -0.145 RESID 70 (V): CB 34.910 34.910 33.744 1.166 RESID 70 (V): H 9.200 9.200 8.563 0.636 RESID 71 (L): N 123.130 123.130 127.987 -4.857 RESID 71 (L): HA 5.060 5.060 4.683 0.377 RESID 71 (L): C 177.830 177.830 176.747 1.083 RESID 71 (L): CA 53.940 53.940 54.200 -0.260 RESID 71 (L): CB 42.850 42.850 42.577 0.273 RESID 71 (L): H 8.120 8.120 8.531 -0.411 RESID 72 (R): N 123.490 123.490 125.750 -2.260 RESID 72 (R): HA 4.301 4.301 4.273 0.028 RESID 72 (R): C 175.350 175.350 175.579 -0.229 RESID 72 (R): CA 55.610 55.610 57.038 -1.428 RESID 72 (R): CB 31.350 31.350 30.969 0.381 RESID 72 (R): H 8.580 8.580 8.060 0.520 N HA C CA CB H RESID 3 (I): -1.393 -0.048 -0.901 -0.245 0.388 -0.058 RESID 4 (F): -3.036 0.298 0.049 0.518 -0.499 -0.274 RESID 5 (V): -0.968 -0.256 0.338 -0.160 -0.541 0.960 RESID 6 (K): -1.620 0.183 0.444 -0.349 0.425 0.642 RESID 7 (T): -4.438 0.691 0.412 -0.421 1.182 0.497 RESID 8 (L): 0.559 0.154 1.127 -0.022 0.311 0.537 RESID 9 (T): -2.166 -0.033 0.614 -0.332 0.287 -0.236 RESID 10 (G): -1.670 ----- 0.212 0.641 ----- 0.200 RESID 11 (K): 0.168 0.043 0.336 -0.486 -0.194 -0.643 RESID 12 (T): -1.345 0.118 -0.495 0.281 0.452 0.192 RESID 13 (I): -0.207 0.183 -0.415 -1.194 2.063 0.524 RESID 14 (T): 3.067 -0.219 0.460 1.340 -1.044 0.540 RESID 15 (L): -1.231 -0.008 -0.376 -1.465 0.858 0.181 RESID 16 (E): -1.303 -0.300 0.015 -0.228 -1.360 -0.317 RESID 17 (V): -2.213 -0.177 -0.863 -0.720 0.930 0.096 RESID 18 (E): -0.235 0.200 1.103 -0.071 -0.169 -0.186 RESID 19 (P): ----- -0.079 -2.894 -0.390 -0.007 ----- RESID 20 (S): -5.182 0.095 0.049 -1.463 0.590 -1.015 RESID 21 (D): -0.489 -0.114 0.826 0.479 -1.782 0.044 RESID 22 (T): -2.367 -0.007 0.936 -0.890 0.071 -0.288 RESID 23 (I): -1.958 -0.084 1.682 -0.656 -2.458 -0.173 RESID 24 (E): 1.024 0.064 0.343 0.095 -1.185 1.457 RESID 25 (N): 2.258 -0.030 0.637 0.266 0.285 0.378 RESID 26 (V): 1.810 -0.218 0.051 1.026 0.007 -0.273 RESID 27 (K): -0.522 0.337 1.418 -0.119 1.568 -0.053 RESID 28 (A): 0.711 0.053 1.344 0.493 -0.759 -0.368 RESID 29 (K): -0.250 0.197 1.337 0.167 0.875 0.074 RESID 30 (I): 0.783 0.015 0.963 0.384 -0.738 -0.053 RESID 31 (Q): 4.650 -0.040 1.077 0.916 -0.571 0.856 RESID 32 (D): 0.392 -0.058 -0.850 0.446 -0.281 0.187 RESID 33 (K): -3.421 0.077 -0.432 -0.336 0.487 -0.151 RESID 34 (E): -0.739 0.189 0.574 -1.032 1.239 0.406 RESID 35 (G): 0.118 ----- -0.245 0.883 ----- 0.748 RESID 36 (I): 2.070 -0.141 -0.046 0.048 1.621 -1.243 RESID 37 (P): ----- 0.029 0.861 -0.572 0.426 ----- RESID 38 (P): ----- -0.228 -0.143 1.244 0.803 ----- RESID 39 (D): -3.176 0.065 -0.325 -0.787 -0.755 -0.015 RESID 40 (Q): 0.478 0.273 -0.659 -0.793 1.070 0.131 RESID 41 (Q): -1.242 -0.316 1.546 1.664 2.551 0.091 RESID 42 (R): -3.115 0.199 -0.293 -1.482 0.593 0.400 RESID 43 (L): -1.623 ----- -0.650 -0.888 0.416 0.211 RESID 44 (I): 0.611 0.187 1.775 -1.503 0.453 0.764 RESID 45 (F): -2.724 0.004 -0.377 1.326 0.910 0.267 RESID 46 (A): 2.575 0.002 0.066 -0.553 0.005 -0.048 RESID 47 (G): -1.924 ----- -0.474 0.151 ----- -0.263 RESID 48 (K): -1.348 0.081 -0.566 -0.116 0.451 0.198 RESID 49 (Q): -4.646 0.083 0.178 -0.679 -0.147 -0.088 RESID 50 (L): -3.290 0.077 0.587 -0.639 -0.996 0.584 RESID 51 (E): 0.072 -0.033 -0.523 0.639 0.560 0.424 RESID 52 (D): -5.016 -0.042 -0.392 -0.542 -0.006 -0.701 RESID 53 (G): 1.997 ----- 0.762 0.645 ----- 1.100 RESID 54 (R): -1.617 0.054 -0.377 -0.261 0.355 -0.363 RESID 55 (T): -4.317 0.490 -0.252 -1.066 1.903 0.068 RESID 56 (L): -3.124 -0.017 2.191 -0.098 -1.139 -0.527 RESID 57 (S): 0.900 0.144 2.428 -0.355 -0.019 0.482 RESID 58 (D): 3.409 -0.064 1.763 1.447 -0.502 0.143 RESID 59 (Y): 0.407 -0.057 0.040 2.199 1.550 0.320 RESID 60 (N): -2.413 -0.027 -0.331 -0.023 0.021 0.442 RESID 61 (I): -1.115 -0.646 -0.681 0.538 -1.229 -0.770 RESID 62 (Q): -1.012 -0.181 0.509 0.331 0.074 -0.670 RESID 63 (K): -3.803 0.089 -0.798 -0.195 0.766 -0.214 RESID 64 (E): -6.424 0.112 0.058 0.276 -2.697 0.581 RESID 65 (S): -0.017 0.212 -1.636 0.893 0.889 -0.031 RESID 66 (T): -1.347 0.202 0.253 0.843 -0.171 0.326 RESID 67 (L): -1.148 0.576 -0.003 -0.466 1.534 0.421 RESID 68 (H): -5.157 -0.158 -0.967 0.631 -2.685 0.318 RESID 69 (L): 0.785 0.260 0.758 -0.828 -0.391 1.006 RESID 70 (V): 0.046 0.064 -0.537 -0.145 1.166 0.636 RESID 71 (L): -4.857 0.377 1.083 -0.260 0.273 -0.411 RESID 72 (R): -2.260 0.028 -0.229 -1.428 0.381 0.520 DATA CS_STAT_INFO N RMS: 2.503 ppm Count: 68 Average Difference: 1.059 +/- 2.285 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 74 Average Difference: -0.064 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.911 ppm Count: 71 Average Difference: -0.195 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 0.793 ppm Count: 71 Average Difference: 0.048 +/- 0.798 ppm DATA CS_STAT_INFO CB RMS: 1.047 ppm Count: 67 Average Difference: -0.135 +/- 1.046 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 68 Average Difference: -0.132 +/- 0.501 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 125.566 -2.346 RESID 2 (Q): HA 5.249 5.249 5.053 0.196 RESID 2 (Q): C 175.920 175.920 174.665 1.255 RESID 2 (Q): CA 55.080 55.080 54.588 0.492 RESID 2 (Q): CB 30.760 30.760 30.292 0.468 RESID 2 (Q): H 8.900 8.900 8.618 0.282 RESID 3 (I): N 115.340 115.340 119.005 -3.665 RESID 3 (I): HA 4.213 4.213 4.382 -0.169 RESID 3 (I): C 172.450 172.450 173.466 -1.016 RESID 3 (I): CA 59.570 59.570 59.085 0.485 RESID 3 (I): CB 42.210 42.210 41.056 1.154 RESID 3 (I): H 8.320 8.320 8.085 0.235 RESID 4 (F): N 118.110 118.110 119.585 -1.475 RESID 4 (F): HA 5.630 5.630 5.012 0.618 RESID 4 (F): C 175.320 175.320 174.799 0.521 RESID 4 (F): CA 55.210 55.210 56.055 -0.845 RESID 4 (F): CB 41.480 41.480 42.191 -0.711 RESID 4 (F): H 8.610 8.610 8.767 -0.157 RESID 5 (V): N 121.000 121.000 121.662 -0.662 RESID 5 (V): HA 4.725 4.725 4.643 0.082 RESID 5 (V): C 174.870 174.870 175.311 -0.441 RESID 5 (V): CA 60.620 60.620 60.857 -0.237 RESID 5 (V): CB 34.230 34.230 33.346 0.884 RESID 5 (V): H 9.300 9.300 8.789 0.511 RESID 6 (K): N 127.520 127.520 128.274 -0.754 RESID 6 (K): HA 5.367 5.367 5.086 0.281 RESID 6 (K): C 177.140 177.140 176.748 0.392 RESID 6 (K): CA 54.520 54.520 55.208 -0.688 RESID 6 (K): CB 35.050 35.050 33.862 1.188 RESID 6 (K): H 8.820 8.820 9.187 -0.367 RESID 7 (T): N 115.400 115.400 117.134 -1.734 RESID 7 (T): HA 4.970 4.970 4.653 0.317 RESID 7 (T): C 176.910 176.910 176.525 0.385 RESID 7 (T): CA 60.470 60.470 60.161 0.309 RESID 7 (T): CB 70.630 70.630 70.756 -0.126 RESID 7 (T): H 8.730 8.730 8.737 -0.007 RESID 8 (L): N 121.330 121.330 121.056 0.274 RESID 8 (L): HA 4.310 4.310 4.122 0.188 RESID 8 (L): C 178.800 178.800 178.417 0.383 RESID 8 (L): CA 57.580 57.580 57.710 -0.130 RESID 8 (L): CB 41.970 41.970 41.556 0.414 RESID 8 (L): H 9.100 9.100 8.871 0.229 RESID 9 (T): N 105.590 105.590 108.414 -2.824 RESID 9 (T): HA 4.428 4.428 4.351 0.077 RESID 9 (T): C 175.520 175.520 175.488 0.032 RESID 9 (T): CA 61.400 61.400 61.801 -0.401 RESID 9 (T): CB 69.140 69.140 68.915 0.225 RESID 9 (T): H 7.630 7.630 7.811 -0.181 RESID 10 (G): N 108.890 108.890 110.939 -2.049 RESID 10 (G): C 174.070 174.070 173.967 0.103 RESID 10 (G): CA 45.460 45.460 44.855 0.605 RESID 10 (G): H 7.810 7.810 8.038 -0.228 RESID 11 (K): N 121.600 121.600 121.360 0.240 RESID 11 (K): HA 4.361 4.361 4.426 -0.065 RESID 11 (K): C 175.940 175.940 175.947 -0.007 RESID 11 (K): CA 56.280 56.280 55.904 0.376 RESID 11 (K): CB 33.200 33.200 33.552 -0.352 RESID 11 (K): H 7.280 7.280 7.575 -0.295 RESID 12 (T): N 120.440 120.440 121.905 -1.465 RESID 12 (T): HA 5.046 5.046 5.171 -0.125 RESID 12 (T): C 174.320 174.320 174.366 -0.046 RESID 12 (T): CA 62.390 62.390 62.095 0.295 RESID 12 (T): CB 69.910 69.910 69.734 0.176 RESID 12 (T): H 8.650 8.650 8.443 0.207 RESID 13 (I): N 127.110 127.110 124.597 2.513 RESID 13 (I): HA 4.544 4.544 4.714 -0.170 RESID 13 (I): C 175.220 175.220 174.939 0.281 RESID 13 (I): CA 59.980 59.980 59.885 0.095 RESID 13 (I): CB 40.950 40.950 40.858 0.092 RESID 13 (I): H 9.450 9.450 8.510 0.940 RESID 14 (T): N 121.520 121.520 123.200 -1.680 RESID 14 (T): HA 4.964 4.964 4.368 0.596 RESID 14 (T): C 173.790 173.790 174.058 -0.268 RESID 14 (T): CA 61.940 61.940 63.059 -1.119 RESID 14 (T): CB 69.650 69.650 69.588 0.062 RESID 14 (T): H 8.710 8.710 8.461 0.249 RESID 15 (L): N 124.800 124.800 125.739 -0.939 RESID 15 (L): HA 4.780 4.780 4.833 -0.053 RESID 15 (L): C 174.670 174.670 175.025 -0.355 RESID 15 (L): CA 52.830 52.830 53.455 -0.625 RESID 15 (L): CB 47.070 47.070 44.903 2.167 RESID 15 (L): H 8.710 8.710 8.511 0.199 RESID 16 (E): N 122.160 122.160 121.056 1.104 RESID 16 (E): HA 4.917 4.917 5.309 -0.392 RESID 16 (E): C 175.860 175.860 176.116 -0.256 RESID 16 (E): CA 54.820 54.820 54.974 -0.154 RESID 16 (E): CB 29.450 29.450 31.847 -2.397 RESID 16 (E): H 8.140 8.140 8.442 -0.302 RESID 17 (V): N 117.210 117.210 119.369 -2.159 RESID 17 (V): HA 4.714 4.714 4.385 0.329 RESID 17 (V): C 174.160 174.160 174.762 -0.602 RESID 17 (V): CA 58.430 58.430 59.088 -0.658 RESID 17 (V): CB 36.400 36.400 34.735 1.665 RESID 17 (V): H 8.900 8.900 8.823 0.077 RESID 18 (E): N 118.990 118.990 118.915 0.075 RESID 18 (E): HA 5.079 5.079 4.922 0.157 RESID 18 (E): C 176.160 176.160 175.581 0.579 RESID 18 (E): CA 52.720 52.720 52.750 -0.030 RESID 18 (E): CB 30.310 30.310 31.549 -1.239 RESID 18 (E): H 8.640 8.640 8.774 -0.134 RESID 19 (P): HA 4.141 4.141 4.383 -0.242 RESID 19 (P): C 175.310 175.310 177.189 -1.879 RESID 19 (P): CA 65.470 65.470 64.942 0.528 RESID 19 (P): CB 31.950 31.950 31.973 -0.023 RESID 20 (S): N 103.400 103.400 109.695 -6.295 RESID 20 (S): HA 4.370 4.370 4.405 -0.035 RESID 20 (S): C 174.660 174.660 174.764 -0.104 RESID 20 (S): CA 57.400 57.400 57.804 -0.404 RESID 20 (S): CB 63.370 63.370 62.902 0.468 RESID 20 (S): H 7.040 7.040 7.859 -0.819 RESID 21 (D): N 123.480 123.480 124.859 -1.379 RESID 21 (D): HA 4.695 4.695 4.609 0.086 RESID 21 (D): C 176.360 176.360 175.587 0.773 RESID 21 (D): CA 55.700 55.700 56.082 -0.382 RESID 21 (D): CB 40.800 40.800 42.035 -1.235 RESID 21 (D): H 8.030 8.030 7.881 0.149 RESID 22 (T): N 108.800 108.800 112.739 -3.939 RESID 22 (T): HA 4.920 4.920 4.808 0.112 RESID 22 (T): C 176.750 176.750 175.672 1.078 RESID 22 (T): CA 59.690 59.690 60.847 -1.157 RESID 22 (T): CB 71.200 71.200 70.327 0.873 RESID 22 (T): H 7.900 7.900 8.258 -0.358 RESID 23 (I): N 121.190 121.190 122.229 -1.039 RESID 23 (I): HA 3.657 3.657 3.754 -0.097 RESID 23 (I): C 179.040 179.040 177.740 1.300 RESID 23 (I): CA 62.260 62.260 62.757 -0.497 RESID 23 (I): CB 34.350 34.350 36.767 -2.417 RESID 23 (I): H 8.560 8.560 9.020 -0.460 RESID 24 (E): N 120.830 120.830 120.392 0.438 RESID 24 (E): HA 3.917 3.917 3.928 -0.011 RESID 24 (E): C 178.640 178.640 178.534 0.106 RESID 24 (E): CA 60.220 60.220 59.781 0.439 RESID 24 (E): CB 28.280 28.280 29.390 -1.110 RESID 24 (E): H 9.760 9.760 8.477 1.283 RESID 25 (N): N 120.570 120.570 117.491 3.079 RESID 25 (N): HA 4.525 4.525 4.505 0.020 RESID 25 (N): C 178.380 178.380 177.884 0.496 RESID 25 (N): CA 56.060 56.060 56.179 -0.119 RESID 25 (N): CB 38.450 38.450 38.222 0.228 RESID 25 (N): H 7.920 7.920 7.534 0.386 RESID 26 (V): N 121.710 121.710 119.937 1.773 RESID 26 (V): HA 3.397 3.397 3.439 -0.042 RESID 26 (V): C 177.950 177.950 177.782 0.168 RESID 26 (V): CA 67.660 67.660 67.022 0.639 RESID 26 (V): CB 30.840 30.840 31.250 -0.410 RESID 26 (V): H 8.070 8.070 7.763 0.307 RESID 27 (K): N 118.860 118.860 119.489 -0.629 RESID 27 (K): HA 4.580 4.580 4.215 0.365 RESID 27 (K): C 180.550 180.550 179.047 1.503 RESID 27 (K): CA 59.250 59.250 59.400 -0.150 RESID 27 (K): CB 33.730 33.730 32.333 1.397 RESID 27 (K): H 8.560 8.560 7.376 1.184 RESID 28 (A): N 123.440 123.440 120.831 2.609 RESID 28 (A): HA 4.160 4.160 4.099 0.061 RESID 28 (A): C 180.300 180.300 179.235 1.065 RESID 28 (A): CA 55.370 55.370 55.080 0.290 RESID 28 (A): CB 17.710 17.710 18.293 -0.583 RESID 28 (A): H 8.060 8.060 8.458 -0.398 RESID 29 (K): N 119.940 119.940 119.813 0.127 RESID 29 (K): HA 4.207 4.207 3.997 0.210 RESID 29 (K): C 180.320 180.320 179.039 1.281 RESID 29 (K): CA 59.650 59.650 59.349 0.302 RESID 29 (K): CB 33.290 33.290 32.223 1.067 RESID 29 (K): H 7.850 7.850 7.506 0.344 RESID 30 (I): N 121.080 121.080 121.344 -0.264 RESID 30 (I): HA 3.507 3.507 3.582 -0.075 RESID 30 (I): C 178.310 178.310 177.416 0.894 RESID 30 (I): CA 66.150 66.150 65.790 0.360 RESID 30 (I): CB 36.800 36.800 37.574 -0.774 RESID 30 (I): H 8.280 8.280 8.255 0.025 RESID 31 (Q): N 123.490 123.490 119.005 4.485 RESID 31 (Q): HA 3.829 3.829 3.977 -0.148 RESID 31 (Q): C 178.890 178.890 178.326 0.564 RESID 31 (Q): CA 60.000 60.000 59.011 0.989 RESID 31 (Q): CB 27.720 27.720 28.355 -0.635 RESID 31 (Q): H 8.580 8.580 8.214 0.366 RESID 32 (D): N 119.360 119.360 119.937 -0.577 RESID 32 (D): HA 4.354 4.354 4.451 -0.097 RESID 32 (D): C 177.250 177.250 177.805 -0.555 RESID 32 (D): CA 57.190 57.190 56.501 0.689 RESID 32 (D): CB 40.580 40.580 40.972 -0.392 RESID 32 (D): H 8.010 8.010 7.933 0.077 RESID 33 (K): N 115.130 115.130 119.533 -4.403 RESID 33 (K): HA 4.337 4.337 4.196 0.141 RESID 33 (K): C 177.870 177.870 177.943 -0.073 RESID 33 (K): CA 58.050 58.050 58.190 -0.140 RESID 33 (K): CB 34.170 34.170 33.270 0.900 RESID 33 (K): H 7.430 7.430 7.780 -0.350 RESID 34 (E): N 113.870 113.870 116.268 -2.398 RESID 34 (E): HA 4.625 4.625 4.531 0.094 RESID 34 (E): C 177.840 177.840 176.760 1.080 RESID 34 (E): CA 55.170 55.170 55.515 -0.345 RESID 34 (E): CB 32.660 32.660 31.155 1.504 RESID 34 (E): H 8.740 8.740 8.123 0.617 RESID 35 (G): N 108.650 108.650 108.516 0.134 RESID 35 (G): C 173.960 173.960 174.980 -1.020 RESID 35 (G): CA 46.080 46.080 46.295 -0.215 RESID 35 (G): H 8.530 8.530 8.252 0.278 RESID 36 (I): N 119.880 119.880 122.117 -2.237 RESID 36 (I): HA 4.445 4.445 4.308 0.137 RESID 36 (I): C 173.590 173.590 174.141 -0.551 RESID 36 (I): CA 57.750 57.750 58.561 -0.811 RESID 36 (I): CB 40.580 40.580 38.426 2.154 RESID 36 (I): H 6.150 6.150 7.655 -1.505 RESID 37 (P): HA 4.634 4.634 4.967 -0.333 RESID 37 (P): C 176.940 176.940 175.710 1.230 RESID 37 (P): CA 61.660 61.660 60.432 1.228 RESID 37 (P): CB 31.850 31.850 31.812 0.038 RESID 38 (P): HA 4.117 4.117 4.126 -0.009 RESID 38 (P): C 178.320 178.320 178.442 -0.122 RESID 38 (P): CA 66.260 66.260 65.936 0.324 RESID 38 (P): CB 32.890 32.890 31.882 1.008 RESID 39 (D): N 113.380 113.380 116.219 -2.839 RESID 39 (D): HA 4.430 4.430 4.309 0.121 RESID 39 (D): C 177.090 177.090 178.015 -0.925 RESID 39 (D): CA 55.640 55.640 57.181 -1.541 RESID 39 (D): CB 39.540 39.540 40.637 -1.097 RESID 39 (D): H 8.550 8.550 8.567 -0.017 RESID 40 (Q): N 116.780 116.780 117.248 -0.468 RESID 40 (Q): HA 4.464 4.464 4.323 0.141 RESID 40 (Q): C 175.380 175.380 176.266 -0.886 RESID 40 (Q): CA 55.640 55.640 56.234 -0.594 RESID 40 (Q): CB 30.140 30.140 30.262 -0.121 RESID 40 (Q): H 7.820 7.820 7.851 -0.031 RESID 41 (Q): N 117.720 117.720 119.242 -1.522 RESID 41 (Q): HA 4.244 4.244 4.263 -0.019 RESID 41 (Q): C 176.300 176.300 175.978 0.322 RESID 41 (Q): CA 56.470 56.470 56.619 -0.149 RESID 41 (Q): CB 31.650 31.650 29.083 2.567 RESID 41 (Q): H 7.480 7.480 7.355 0.125 RESID 42 (R): N 122.680 122.680 126.965 -4.285 RESID 42 (R): HA 4.500 4.500 4.473 0.027 RESID 42 (R): C 174.050 174.050 174.888 -0.838 RESID 42 (R): CA 55.050 55.050 54.738 0.312 RESID 42 (R): CB 31.750 31.750 30.334 1.416 RESID 42 (R): H 8.530 8.530 8.292 0.238 RESID 43 (L): N 124.040 124.040 128.294 -4.254 RESID 43 (L): C 175.290 175.290 175.833 -0.543 RESID 43 (L): CA 52.980 52.980 54.590 -1.610 RESID 43 (L): CB 45.790 45.790 41.039 4.751 RESID 43 (L): H 8.820 8.820 8.602 0.218 RESID 44 (I): N 121.920 121.920 120.534 1.386 RESID 44 (I): HA 4.992 4.992 5.051 -0.059 RESID 44 (I): C 176.060 176.060 173.654 2.406 RESID 44 (I): CA 58.980 58.980 59.291 -0.311 RESID 44 (I): CB 41.420 41.420 41.891 -0.471 RESID 44 (I): H 9.030 9.030 8.157 0.873 RESID 45 (F): N 125.390 125.390 126.056 -0.666 RESID 45 (F): HA 5.045 5.045 5.098 -0.053 RESID 45 (F): C 174.470 174.470 174.636 -0.166 RESID 45 (F): CA 57.020 57.020 56.847 0.173 RESID 45 (F): CB 43.760 43.760 42.901 0.859 RESID 45 (F): H 8.830 8.830 8.717 0.113 RESID 46 (A): N 132.200 132.200 130.115 2.085 RESID 46 (A): HA 3.690 3.690 3.636 0.054 RESID 46 (A): C 177.290 177.290 178.486 -1.196 RESID 46 (A): CA 52.540 52.540 52.637 -0.097 RESID 46 (A): CB 16.570 16.570 16.157 0.413 RESID 46 (A): H 8.810 8.810 8.874 -0.064 RESID 47 (G): N 102.340 102.340 103.560 -1.220 RESID 47 (G): C 173.810 173.810 174.497 -0.687 RESID 47 (G): CA 45.350 45.350 45.795 -0.445 RESID 47 (G): H 8.130 8.130 8.820 -0.690 RESID 48 (K): N 121.570 121.570 120.562 1.008 RESID 48 (K): HA 4.622 4.622 4.663 -0.041 RESID 48 (K): C 174.700 174.700 175.385 -0.685 RESID 48 (K): CA 54.550 54.550 53.604 0.946 RESID 48 (K): CB 34.530 34.530 34.067 0.463 RESID 48 (K): H 7.980 7.980 7.991 -0.011 RESID 49 (Q): N 122.410 122.410 123.621 -1.211 RESID 49 (Q): HA 4.560 4.560 4.207 0.353 RESID 49 (Q): C 175.670 175.670 175.060 0.610 RESID 49 (Q): CA 55.740 55.740 56.197 -0.457 RESID 49 (Q): CB 29.000 29.000 29.282 -0.282 RESID 49 (Q): H 8.600 8.600 8.705 -0.105 RESID 50 (L): N 125.520 125.520 126.742 -1.222 RESID 50 (L): HA 4.090 4.090 3.895 0.195 RESID 50 (L): C 176.660 176.660 175.825 0.835 RESID 50 (L): CA 54.240 54.240 54.045 0.195 RESID 50 (L): CB 41.570 41.570 42.857 -1.287 RESID 50 (L): H 8.530 8.530 7.664 0.866 RESID 51 (E): N 122.940 122.940 119.646 3.294 RESID 51 (E): HA 4.488 4.488 4.528 -0.040 RESID 51 (E): C 175.870 175.870 176.274 -0.404 RESID 51 (E): CA 55.960 55.960 55.228 0.732 RESID 51 (E): CB 31.570 31.570 32.523 -0.953 RESID 51 (E): H 8.400 8.400 8.300 0.100 RESID 52 (D): N 120.030 120.030 123.820 -3.790 RESID 52 (D): HA 4.359 4.359 4.427 -0.068 RESID 52 (D): C 177.330 177.330 177.720 -0.390 RESID 52 (D): CA 56.960 56.960 57.710 -0.750 RESID 52 (D): CB 40.850 40.850 40.818 0.032 RESID 52 (D): H 8.160 8.160 8.829 -0.669 RESID 53 (G): N 106.660 106.660 104.710 1.950 RESID 53 (G): C 174.870 174.870 174.506 0.364 RESID 53 (G): CA 45.170 45.170 44.709 0.461 RESID 53 (G): H 9.390 9.390 8.307 1.083 RESID 54 (R): N 119.050 119.050 121.519 -2.469 RESID 54 (R): HA 4.695 4.695 4.407 0.288 RESID 54 (R): C 175.350 175.350 175.655 -0.305 RESID 54 (R): CA 54.390 54.390 56.243 -1.853 RESID 54 (R): CB 32.650 32.650 31.149 1.501 RESID 54 (R): H 7.460 7.460 7.803 -0.343 RESID 55 (T): N 108.400 108.400 110.498 -2.098 RESID 55 (T): HA 5.240 5.240 5.053 0.187 RESID 55 (T): C 176.560 176.560 176.002 0.558 RESID 55 (T): CA 59.690 59.690 59.713 -0.023 RESID 55 (T): CB 72.260 72.260 72.407 -0.147 RESID 55 (T): H 8.730 8.730 8.284 0.446 RESID 56 (L): N 117.920 117.920 121.538 -3.618 RESID 56 (L): HA 4.060 4.060 3.962 0.098 RESID 56 (L): C 180.810 180.810 178.829 1.981 RESID 56 (L): CA 58.710 58.710 58.604 0.106 RESID 56 (L): CB 40.370 40.370 41.335 -0.965 RESID 56 (L): H 8.140 8.140 8.157 -0.017 RESID 57 (S): N 113.330 113.330 115.575 -2.245 RESID 57 (S): HA 4.370 4.370 3.991 0.379 RESID 57 (S): C 178.310 178.310 176.798 1.512 RESID 57 (S): CA 61.080 61.080 62.193 -1.113 RESID 57 (S): CB 62.530 62.530 62.544 -0.014 RESID 57 (S): H 8.470 8.470 8.352 0.118 RESID 58 (D): N 124.190 124.190 122.113 2.077 RESID 58 (D): HA 4.296 4.296 4.275 0.021 RESID 58 (D): C 177.400 177.400 177.955 -0.555 RESID 58 (D): CA 57.180 57.180 57.013 0.167 RESID 58 (D): CB 40.100 40.100 40.622 -0.522 RESID 58 (D): H 7.930 7.930 7.654 0.276 RESID 59 (Y): N 115.510 115.510 115.804 -0.294 RESID 59 (Y): HA 4.670 4.670 4.674 -0.004 RESID 59 (Y): C 174.700 174.700 175.176 -0.476 RESID 59 (Y): CA 58.250 58.250 57.931 0.320 RESID 59 (Y): CB 40.070 40.070 38.063 2.007 RESID 59 (Y): H 7.250 7.250 7.526 -0.276 RESID 60 (N): N 115.900 115.900 117.159 -1.259 RESID 60 (N): HA 4.355 4.355 4.362 -0.007 RESID 60 (N): C 174.340 174.340 174.400 -0.060 RESID 60 (N): CA 54.120 54.120 54.488 -0.368 RESID 60 (N): CB 37.410 37.410 37.689 -0.279 RESID 60 (N): H 8.150 8.150 7.839 0.311 RESID 61 (I): N 118.600 118.600 120.218 -1.618 RESID 61 (I): HA 3.393 3.393 3.689 -0.296 RESID 61 (I): C 174.610 174.610 175.124 -0.514 RESID 61 (I): CA 62.420 62.420 61.366 1.054 RESID 61 (I): CB 36.740 36.740 36.463 0.277 RESID 61 (I): H 7.250 7.250 8.323 -1.073 RESID 62 (Q): N 124.740 124.740 126.401 -1.661 RESID 62 (Q): HA 4.506 4.506 4.612 -0.106 RESID 62 (Q): C 175.970 175.970 175.991 -0.021 RESID 62 (Q): CA 53.660 53.660 53.758 -0.098 RESID 62 (Q): CB 31.650 31.650 30.989 0.661 RESID 62 (Q): H 7.610 7.610 7.751 -0.141 RESID 63 (K): N 120.300 120.300 121.046 -0.746 RESID 63 (K): HA 4.001 4.001 4.001 0.000 RESID 63 (K): C 175.810 175.810 176.345 -0.535 RESID 63 (K): CA 57.790 57.790 57.850 -0.060 RESID 63 (K): CB 32.650 32.650 31.342 1.308 RESID 63 (K): H 8.490 8.490 8.565 -0.075 RESID 64 (E): N 113.950 113.950 116.310 -2.360 RESID 64 (E): HA 3.465 3.465 4.149 -0.684 RESID 64 (E): C 175.250 175.250 175.949 -0.699 RESID 64 (E): CA 57.890 57.890 58.398 -0.508 RESID 64 (E): CB 25.900 25.900 27.773 -1.873 RESID 64 (E): H 9.280 9.280 8.761 0.519 RESID 65 (S): N 114.730 114.730 117.731 -3.001 RESID 65 (S): HA 4.640 4.640 4.364 0.276 RESID 65 (S): C 172.160 172.160 174.565 -2.405 RESID 65 (S): CA 60.890 60.890 60.329 0.561 RESID 65 (S): CB 64.910 64.910 63.431 1.479 RESID 65 (S): H 7.670 7.670 7.755 -0.085 RESID 66 (T): N 117.110 117.110 122.444 -5.334 RESID 66 (T): HA 5.270 5.270 4.491 0.779 RESID 66 (T): C 173.950 173.950 174.128 -0.178 RESID 66 (T): CA 62.340 62.340 64.043 -1.703 RESID 66 (T): CB 70.080 70.080 69.177 0.903 RESID 66 (T): H 8.730 8.730 8.379 0.351 RESID 67 (L): N 127.110 127.110 126.928 0.182 RESID 67 (L): HA 5.060 5.060 4.685 0.375 RESID 67 (L): C 175.770 175.770 175.543 0.227 RESID 67 (L): CA 53.900 53.900 53.677 0.223 RESID 67 (L): CB 44.260 44.260 44.977 -0.717 RESID 67 (L): H 9.410 9.410 8.910 0.500 RESID 68 (H): N 118.380 118.380 117.817 0.563 RESID 68 (H): HA 5.240 5.240 5.209 0.031 RESID 68 (H): C 173.150 173.150 174.589 -1.439 RESID 68 (H): CA 55.000 55.000 55.586 -0.586 RESID 68 (H): CB 30.530 30.530 32.255 -1.725 RESID 68 (H): H 9.230 9.230 8.848 0.382 RESID 69 (L): N 124.460 124.460 123.290 1.170 RESID 69 (L): HA 5.190 5.190 5.124 0.066 RESID 69 (L): C 175.270 175.270 174.861 0.409 RESID 69 (L): CA 53.890 53.890 54.582 -0.692 RESID 69 (L): CB 44.380 44.380 45.540 -1.160 RESID 69 (L): H 8.340 8.340 8.143 0.197 RESID 70 (V): N 126.940 126.940 125.166 1.774 RESID 70 (V): HA 4.350 4.350 4.406 -0.056 RESID 70 (V): C 174.000 174.000 174.360 -0.360 RESID 70 (V): CA 60.800 60.800 60.742 0.058 RESID 70 (V): CB 34.910 34.910 35.703 -0.793 RESID 70 (V): H 9.200 9.200 8.279 0.921 RESID 71 (L): N 123.130 123.130 125.895 -2.765 RESID 71 (L): HA 5.060 5.060 4.664 0.396 RESID 71 (L): C 177.830 177.830 176.763 1.067 RESID 71 (L): CA 53.940 53.940 53.216 0.724 RESID 71 (L): CB 42.850 42.850 42.418 0.432 RESID 71 (L): H 8.120 8.120 8.320 -0.200 RESID 72 (R): N 123.490 123.490 126.802 -3.312 RESID 72 (R): HA 4.301 4.301 4.149 0.152 RESID 72 (R): C 175.350 175.350 175.136 0.214 RESID 72 (R): CA 55.610 55.610 56.579 -0.969 RESID 72 (R): CB 31.350 31.350 30.157 1.193 RESID 72 (R): H 8.580 8.580 8.056 0.524 N HA C CA CB H RESID 3 (I): -3.665 -0.169 -1.016 0.485 1.154 0.235 RESID 4 (F): -1.475 0.618 0.521 -0.845 -0.711 -0.157 RESID 5 (V): -0.662 0.082 -0.441 -0.237 0.884 0.511 RESID 6 (K): -0.754 0.281 0.392 -0.688 1.188 -0.367 RESID 7 (T): -1.734 0.317 0.385 0.309 -0.126 -0.007 RESID 8 (L): 0.274 0.188 0.383 -0.130 0.414 0.229 RESID 9 (T): -2.824 0.077 0.032 -0.401 0.225 -0.181 RESID 10 (G): -2.049 ----- 0.103 0.605 ----- -0.228 RESID 11 (K): 0.240 -0.065 -0.007 0.376 -0.352 -0.295 RESID 12 (T): -1.465 -0.125 -0.046 0.295 0.176 0.207 RESID 13 (I): 2.513 -0.170 0.281 0.095 0.092 0.940 RESID 14 (T): -1.680 0.596 -0.268 -1.119 0.062 0.249 RESID 15 (L): -0.939 -0.053 -0.355 -0.625 2.167 0.199 RESID 16 (E): 1.104 -0.392 -0.256 -0.154 -2.397 -0.302 RESID 17 (V): -2.159 0.329 -0.602 -0.658 1.665 0.077 RESID 18 (E): 0.075 0.157 0.579 -0.030 -1.239 -0.134 RESID 19 (P): ----- -0.242 -1.879 0.528 -0.023 ----- RESID 20 (S): -6.295 -0.035 -0.104 -0.404 0.468 -0.819 RESID 21 (D): -1.379 0.086 0.773 -0.382 -1.235 0.149 RESID 22 (T): -3.939 0.112 1.078 -1.157 0.873 -0.358 RESID 23 (I): -1.039 -0.097 1.300 -0.497 -2.417 -0.460 RESID 24 (E): 0.438 -0.011 0.106 0.439 -1.110 1.283 RESID 25 (N): 3.079 0.020 0.496 -0.119 0.228 0.386 RESID 26 (V): 1.773 -0.042 0.168 0.639 -0.410 0.307 RESID 27 (K): -0.629 0.365 1.503 -0.150 1.397 1.184 RESID 28 (A): 2.609 0.061 1.065 0.290 -0.583 -0.398 RESID 29 (K): 0.127 0.210 1.281 0.302 1.067 0.344 RESID 30 (I): -0.264 -0.075 0.894 0.360 -0.774 0.025 RESID 31 (Q): 4.485 -0.148 0.564 0.989 -0.635 0.366 RESID 32 (D): -0.577 -0.097 -0.555 0.689 -0.392 0.077 RESID 33 (K): -4.403 0.141 -0.073 -0.140 0.900 -0.350 RESID 34 (E): -2.398 0.094 1.080 -0.345 1.504 0.617 RESID 35 (G): 0.134 ----- -1.020 -0.215 ----- 0.278 RESID 36 (I): -2.237 0.137 -0.551 -0.811 2.154 -1.505 RESID 37 (P): ----- -0.333 1.230 1.228 0.038 ----- RESID 38 (P): ----- -0.009 -0.122 0.324 1.008 ----- RESID 39 (D): -2.839 0.121 -0.925 -1.541 -1.097 -0.017 RESID 40 (Q): -0.468 0.141 -0.886 -0.594 -0.121 -0.031 RESID 41 (Q): -1.522 -0.019 0.322 -0.149 2.567 0.125 RESID 42 (R): -4.285 0.027 -0.838 0.312 1.416 0.238 RESID 43 (L): -4.254 ----- -0.543 -1.610 4.751 0.218 RESID 44 (I): 1.386 -0.059 2.406 -0.311 -0.471 0.873 RESID 45 (F): -0.666 -0.053 -0.166 0.173 0.859 0.113 RESID 46 (A): 2.085 0.054 -1.196 -0.097 0.413 -0.064 RESID 47 (G): -1.220 ----- -0.687 -0.445 ----- -0.690 RESID 48 (K): 1.008 -0.041 -0.685 0.946 0.463 -0.011 RESID 49 (Q): -1.211 0.353 0.610 -0.457 -0.282 -0.105 RESID 50 (L): -1.222 0.195 0.835 0.195 -1.287 0.866 RESID 51 (E): 3.294 -0.040 -0.404 0.732 -0.953 0.100 RESID 52 (D): -3.790 -0.068 -0.390 -0.750 0.032 -0.669 RESID 53 (G): 1.950 ----- 0.364 0.461 ----- 1.083 RESID 54 (R): -2.469 0.288 -0.305 -1.853 1.501 -0.343 RESID 55 (T): -2.098 0.187 0.558 -0.023 -0.147 0.446 RESID 56 (L): -3.618 0.098 1.981 0.106 -0.965 -0.017 RESID 57 (S): -2.245 0.379 1.512 -1.113 -0.014 0.118 RESID 58 (D): 2.077 0.021 -0.555 0.167 -0.522 0.276 RESID 59 (Y): -0.294 -0.004 -0.476 0.320 2.007 -0.276 RESID 60 (N): -1.259 -0.007 -0.060 -0.368 -0.279 0.311 RESID 61 (I): -1.618 -0.296 -0.514 1.054 0.277 -1.073 RESID 62 (Q): -1.661 -0.106 -0.021 -0.098 0.661 -0.141 RESID 63 (K): -0.746 0.000 -0.535 -0.060 1.308 -0.075 RESID 64 (E): -2.360 -0.684 -0.699 -0.508 -1.873 0.519 RESID 65 (S): -3.001 0.276 -2.405 0.561 1.479 -0.085 RESID 66 (T): -5.334 0.779 -0.178 -1.703 0.903 0.351 RESID 67 (L): 0.182 0.375 0.227 0.223 -0.717 0.500 RESID 68 (H): 0.563 0.031 -1.439 -0.586 -1.725 0.382 RESID 69 (L): 1.170 0.066 0.409 -0.692 -1.160 0.197 RESID 70 (V): 1.774 -0.056 -0.360 0.058 -0.793 0.921 RESID 71 (L): -2.765 0.396 1.067 0.724 0.432 -0.200 RESID 72 (R): -3.312 0.152 0.214 -0.969 1.193 0.524 DATA CS_STAT_INFO N RMS: 2.363 ppm Count: 68 Average Difference: 0.983 +/- 2.165 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 74 Average Difference: -0.093 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 71 Average Difference: -0.062 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 0.670 ppm Count: 71 Average Difference: 0.121 +/- 0.663 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 67 Average Difference: -0.203 +/- 1.228 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 68 Average Difference: -0.099 +/- 0.494 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.630 2.590 RESID 2 (Q): HA 5.249 5.249 5.075 0.174 RESID 2 (Q): C 175.920 175.920 175.241 0.679 RESID 2 (Q): CA 55.080 55.080 54.672 0.409 RESID 2 (Q): CB 30.760 30.760 30.352 0.408 RESID 2 (Q): H 8.900 8.900 8.225 0.675 RESID 3 (I): N 115.340 115.340 118.615 -3.275 RESID 3 (I): HA 4.213 4.213 4.571 -0.358 RESID 3 (I): C 172.450 172.450 173.724 -1.274 RESID 3 (I): CA 59.570 59.570 59.315 0.255 RESID 3 (I): CB 42.210 42.210 41.304 0.906 RESID 3 (I): H 8.320 8.320 8.110 0.210 RESID 4 (F): N 118.110 118.110 118.899 -0.789 RESID 4 (F): HA 5.630 5.630 4.998 0.632 RESID 4 (F): C 175.320 175.320 175.407 -0.087 RESID 4 (F): CA 55.210 55.210 56.909 -1.699 RESID 4 (F): CB 41.480 41.480 41.583 -0.103 RESID 4 (F): H 8.610 8.610 8.068 0.542 RESID 5 (V): N 121.000 121.000 121.509 -0.509 RESID 5 (V): HA 4.725 4.725 4.853 -0.128 RESID 5 (V): C 174.870 174.870 174.600 0.270 RESID 5 (V): CA 60.620 60.620 61.372 -0.752 RESID 5 (V): CB 34.230 34.230 34.143 0.087 RESID 5 (V): H 9.300 9.300 8.566 0.734 RESID 6 (K): N 127.520 127.520 127.901 -0.381 RESID 6 (K): HA 5.367 5.367 5.072 0.295 RESID 6 (K): C 177.140 177.140 176.107 1.033 RESID 6 (K): CA 54.520 54.520 54.335 0.185 RESID 6 (K): CB 35.050 35.050 35.216 -0.166 RESID 6 (K): H 8.820 8.820 9.256 -0.436 RESID 7 (T): N 115.400 115.400 115.142 0.258 RESID 7 (T): HA 4.970 4.970 4.968 0.002 RESID 7 (T): C 176.910 176.910 177.023 -0.113 RESID 7 (T): CA 60.470 60.470 59.763 0.707 RESID 7 (T): CB 70.630 70.630 70.772 -0.142 RESID 7 (T): H 8.730 8.730 8.612 0.118 RESID 8 (L): N 121.330 121.330 117.330 4.000 RESID 8 (L): HA 4.310 4.310 4.256 0.054 RESID 8 (L): C 178.800 178.800 177.024 1.776 RESID 8 (L): CA 57.580 57.580 57.739 -0.159 RESID 8 (L): CB 41.970 41.970 41.367 0.603 RESID 8 (L): H 9.100 9.100 8.553 0.547 RESID 9 (T): N 105.590 105.590 107.318 -1.728 RESID 9 (T): HA 4.428 4.428 4.340 0.088 RESID 9 (T): C 175.520 175.520 175.498 0.022 RESID 9 (T): CA 61.400 61.400 61.577 -0.177 RESID 9 (T): CB 69.140 69.140 69.288 -0.148 RESID 9 (T): H 7.630 7.630 7.567 0.063 RESID 10 (G): N 108.890 108.890 111.138 -2.248 RESID 10 (G): C 174.070 174.070 173.709 0.361 RESID 10 (G): CA 45.460 45.460 44.755 0.705 RESID 10 (G): H 7.810 7.810 7.683 0.127 RESID 11 (K): N 121.600 121.600 122.064 -0.464 RESID 11 (K): HA 4.361 4.361 4.431 -0.070 RESID 11 (K): C 175.940 175.940 175.790 0.150 RESID 11 (K): CA 56.280 56.280 56.017 0.263 RESID 11 (K): CB 33.200 33.200 33.552 -0.352 RESID 11 (K): H 7.280 7.280 8.000 -0.720 RESID 12 (T): N 120.440 120.440 117.143 3.297 RESID 12 (T): HA 5.046 5.046 4.985 0.061 RESID 12 (T): C 174.320 174.320 173.826 0.494 RESID 12 (T): CA 62.390 62.390 60.995 1.395 RESID 12 (T): CB 69.910 69.910 71.612 -1.702 RESID 12 (T): H 8.650 8.650 8.440 0.210 RESID 13 (I): N 127.110 127.110 122.625 4.485 RESID 13 (I): HA 4.544 4.544 4.438 0.106 RESID 13 (I): C 175.220 175.220 174.867 0.353 RESID 13 (I): CA 59.980 59.980 60.908 -0.929 RESID 13 (I): CB 40.950 40.950 41.427 -0.477 RESID 13 (I): H 9.450 9.450 8.668 0.782 RESID 14 (T): N 121.520 121.520 123.501 -1.981 RESID 14 (T): HA 4.964 4.964 4.162 0.802 RESID 14 (T): C 173.790 173.790 173.645 0.145 RESID 14 (T): CA 61.940 61.940 63.516 -1.576 RESID 14 (T): CB 69.650 69.650 69.210 0.440 RESID 14 (T): H 8.710 8.710 8.467 0.243 RESID 15 (L): N 124.800 124.800 129.974 -5.174 RESID 15 (L): HA 4.780 4.780 4.730 0.050 RESID 15 (L): C 174.670 174.670 174.663 0.007 RESID 15 (L): CA 52.830 52.830 53.711 -0.881 RESID 15 (L): CB 47.070 47.070 45.643 1.427 RESID 15 (L): H 8.710 8.710 8.146 0.564 RESID 16 (E): N 122.160 122.160 125.442 -3.282 RESID 16 (E): HA 4.917 4.917 5.192 -0.275 RESID 16 (E): C 175.860 175.860 176.297 -0.437 RESID 16 (E): CA 54.820 54.820 54.996 -0.176 RESID 16 (E): CB 29.450 29.450 30.057 -0.607 RESID 16 (E): H 8.140 8.140 8.438 -0.298 RESID 17 (V): N 117.210 117.210 118.879 -1.669 RESID 17 (V): HA 4.714 4.714 4.764 -0.050 RESID 17 (V): C 174.160 174.160 174.989 -0.829 RESID 17 (V): CA 58.430 58.430 58.986 -0.555 RESID 17 (V): CB 36.400 36.400 35.079 1.321 RESID 17 (V): H 8.900 8.900 8.766 0.134 RESID 18 (E): N 118.990 118.990 119.858 -0.868 RESID 18 (E): HA 5.079 5.079 4.991 0.088 RESID 18 (E): C 176.160 176.160 175.547 0.613 RESID 18 (E): CA 52.720 52.720 52.522 0.198 RESID 18 (E): CB 30.310 30.310 32.883 -2.572 RESID 18 (E): H 8.640 8.640 9.113 -0.473 RESID 19 (P): HA 4.141 4.141 4.387 -0.246 RESID 19 (P): C 175.310 175.310 177.853 -2.543 RESID 19 (P): CA 65.470 65.470 65.098 0.372 RESID 19 (P): CB 31.950 31.950 32.155 -0.205 RESID 20 (S): N 103.400 103.400 110.409 -7.009 RESID 20 (S): HA 4.370 4.370 4.303 0.067 RESID 20 (S): C 174.660 174.660 174.861 -0.201 RESID 20 (S): CA 57.400 57.400 58.589 -1.189 RESID 20 (S): CB 63.370 63.370 63.106 0.264 RESID 20 (S): H 7.040 7.040 8.003 -0.963 RESID 21 (D): N 123.480 123.480 124.421 -0.941 RESID 21 (D): HA 4.695 4.695 4.758 -0.063 RESID 21 (D): C 176.360 176.360 175.838 0.522 RESID 21 (D): CA 55.700 55.700 55.399 0.301 RESID 21 (D): CB 40.800 40.800 42.134 -1.334 RESID 21 (D): H 8.030 8.030 7.847 0.183 RESID 22 (T): N 108.800 108.800 111.926 -3.126 RESID 22 (T): HA 4.920 4.920 4.555 0.365 RESID 22 (T): C 176.750 176.750 176.228 0.522 RESID 22 (T): CA 59.690 59.690 61.702 -2.012 RESID 22 (T): CB 71.200 71.200 69.997 1.203 RESID 22 (T): H 7.900 7.900 8.372 -0.472 RESID 23 (I): N 121.190 121.190 122.130 -0.940 RESID 23 (I): HA 3.657 3.657 3.683 -0.026 RESID 23 (I): C 179.040 179.040 177.482 1.558 RESID 23 (I): CA 62.260 62.260 63.842 -1.582 RESID 23 (I): CB 34.350 34.350 36.471 -2.121 RESID 23 (I): H 8.560 8.560 8.880 -0.320 RESID 24 (E): N 120.830 120.830 119.636 1.194 RESID 24 (E): HA 3.917 3.917 4.045 -0.129 RESID 24 (E): C 178.640 178.640 178.498 0.142 RESID 24 (E): CA 60.220 60.220 59.026 1.194 RESID 24 (E): CB 28.280 28.280 29.560 -1.280 RESID 24 (E): H 9.760 9.760 7.955 1.805 RESID 25 (N): N 120.570 120.570 118.980 1.590 RESID 25 (N): HA 4.525 4.525 4.503 0.022 RESID 25 (N): C 178.380 178.380 177.885 0.495 RESID 25 (N): CA 56.060 56.060 55.829 0.231 RESID 25 (N): CB 38.450 38.450 38.127 0.323 RESID 25 (N): H 7.920 7.920 7.642 0.278 RESID 26 (V): N 121.710 121.710 120.751 0.959 RESID 26 (V): HA 3.397 3.397 3.474 -0.077 RESID 26 (V): C 177.950 177.950 177.733 0.217 RESID 26 (V): CA 67.660 67.660 67.146 0.514 RESID 26 (V): CB 30.840 30.840 31.309 -0.469 RESID 26 (V): H 8.070 8.070 7.633 0.437 RESID 27 (K): N 118.860 118.860 118.838 0.022 RESID 27 (K): HA 4.580 4.580 4.245 0.335 RESID 27 (K): C 180.550 180.550 178.774 1.776 RESID 27 (K): CA 59.250 59.250 59.319 -0.069 RESID 27 (K): CB 33.730 33.730 32.313 1.417 RESID 27 (K): H 8.560 8.560 8.097 0.463 RESID 28 (A): N 123.440 123.440 123.021 0.419 RESID 28 (A): HA 4.160 4.160 4.039 0.121 RESID 28 (A): C 180.300 180.300 179.114 1.186 RESID 28 (A): CA 55.370 55.370 55.206 0.164 RESID 28 (A): CB 17.710 17.710 18.242 -0.532 RESID 28 (A): H 8.060 8.060 7.623 0.437 RESID 29 (K): N 119.940 119.940 119.584 0.356 RESID 29 (K): HA 4.207 4.207 3.949 0.258 RESID 29 (K): C 180.320 180.320 179.322 0.998 RESID 29 (K): CA 59.650 59.650 59.310 0.340 RESID 29 (K): CB 33.290 33.290 32.285 1.005 RESID 29 (K): H 7.850 7.850 7.636 0.214 RESID 30 (I): N 121.080 121.080 120.281 0.799 RESID 30 (I): HA 3.507 3.507 3.564 -0.057 RESID 30 (I): C 178.310 178.310 177.359 0.951 RESID 30 (I): CA 66.150 66.150 65.367 0.783 RESID 30 (I): CB 36.800 36.800 37.658 -0.859 RESID 30 (I): H 8.280 8.280 8.435 -0.155 RESID 31 (Q): N 123.490 123.490 120.159 3.331 RESID 31 (Q): HA 3.829 3.829 3.921 -0.092 RESID 31 (Q): C 178.890 178.890 178.419 0.471 RESID 31 (Q): CA 60.000 60.000 59.100 0.900 RESID 31 (Q): CB 27.720 27.720 28.438 -0.718 RESID 31 (Q): H 8.580 8.580 8.017 0.563 RESID 32 (D): N 119.360 119.360 119.371 -0.011 RESID 32 (D): HA 4.354 4.354 4.370 -0.016 RESID 32 (D): C 177.250 177.250 177.389 -0.139 RESID 32 (D): CA 57.190 57.190 56.883 0.307 RESID 32 (D): CB 40.580 40.580 40.769 -0.189 RESID 32 (D): H 8.010 8.010 8.155 -0.145 RESID 33 (K): N 115.130 115.130 118.839 -3.709 RESID 33 (K): HA 4.337 4.337 4.305 0.032 RESID 33 (K): C 177.870 177.870 178.385 -0.515 RESID 33 (K): CA 58.050 58.050 57.532 0.518 RESID 33 (K): CB 34.170 34.170 33.197 0.973 RESID 33 (K): H 7.430 7.430 7.536 -0.106 RESID 34 (E): N 113.870 113.870 115.850 -1.980 RESID 34 (E): HA 4.625 4.625 4.479 0.146 RESID 34 (E): C 177.840 177.840 177.612 0.228 RESID 34 (E): CA 55.170 55.170 55.832 -0.662 RESID 34 (E): CB 32.660 32.660 30.263 2.397 RESID 34 (E): H 8.740 8.740 8.068 0.672 RESID 35 (G): N 108.650 108.650 109.503 -0.853 RESID 35 (G): C 173.960 173.960 174.305 -0.345 RESID 35 (G): CA 46.080 46.080 45.926 0.154 RESID 35 (G): H 8.530 8.530 8.118 0.412 RESID 36 (I): N 119.880 119.880 118.293 1.587 RESID 36 (I): HA 4.445 4.445 4.453 -0.008 RESID 36 (I): C 173.590 173.590 173.920 -0.330 RESID 36 (I): CA 57.750 57.750 57.964 -0.214 RESID 36 (I): CB 40.580 40.580 38.137 2.443 RESID 36 (I): H 6.150 6.150 7.592 -1.442 RESID 37 (P): HA 4.634 4.634 4.980 -0.346 RESID 37 (P): C 176.940 176.940 176.879 0.061 RESID 37 (P): CA 61.660 61.660 61.053 0.607 RESID 37 (P): CB 31.850 31.850 31.193 0.657 RESID 38 (P): HA 4.117 4.117 4.148 -0.031 RESID 38 (P): C 178.320 178.320 178.275 0.045 RESID 38 (P): CA 66.260 66.260 65.717 0.543 RESID 38 (P): CB 32.890 32.890 31.591 1.299 RESID 39 (D): N 113.380 113.380 117.316 -3.936 RESID 39 (D): HA 4.430 4.430 4.395 0.035 RESID 39 (D): C 177.090 177.090 177.946 -0.856 RESID 39 (D): CA 55.640 55.640 56.740 -1.100 RESID 39 (D): CB 39.540 39.540 40.539 -0.999 RESID 39 (D): H 8.550 8.550 8.492 0.058 RESID 40 (Q): N 116.780 116.780 117.280 -0.500 RESID 40 (Q): HA 4.464 4.464 4.039 0.425 RESID 40 (Q): C 175.380 175.380 176.301 -0.921 RESID 40 (Q): CA 55.640 55.640 57.790 -2.150 RESID 40 (Q): CB 30.140 30.140 28.860 1.280 RESID 40 (Q): H 7.820 7.820 7.952 -0.132 RESID 41 (Q): N 117.720 117.720 117.908 -0.188 RESID 41 (Q): HA 4.244 4.244 4.477 -0.233 RESID 41 (Q): C 176.300 176.300 174.808 1.492 RESID 41 (Q): CA 56.470 56.470 55.467 1.003 RESID 41 (Q): CB 31.650 31.650 30.596 1.054 RESID 41 (Q): H 7.480 7.480 7.597 -0.117 RESID 42 (R): N 122.680 122.680 122.397 0.283 RESID 42 (R): HA 4.500 4.500 4.676 -0.176 RESID 42 (R): C 174.050 174.050 174.525 -0.475 RESID 42 (R): CA 55.050 55.050 54.914 0.136 RESID 42 (R): CB 31.750 31.750 33.068 -1.318 RESID 42 (R): H 8.530 8.530 8.085 0.445 RESID 43 (L): N 124.040 124.040 125.469 -1.429 RESID 43 (L): C 175.290 175.290 175.551 -0.261 RESID 43 (L): CA 52.980 52.980 54.402 -1.422 RESID 43 (L): CB 45.790 45.790 43.504 2.287 RESID 43 (L): H 8.820 8.820 8.909 -0.089 RESID 44 (I): N 121.920 121.920 121.986 -0.066 RESID 44 (I): HA 4.992 4.992 5.226 -0.234 RESID 44 (I): C 176.060 176.060 174.528 1.532 RESID 44 (I): CA 58.980 58.980 60.200 -1.220 RESID 44 (I): CB 41.420 41.420 42.076 -0.656 RESID 44 (I): H 9.030 9.030 8.378 0.652 RESID 45 (F): N 125.390 125.390 125.745 -0.355 RESID 45 (F): HA 5.045 5.045 4.942 0.103 RESID 45 (F): C 174.470 174.470 174.195 0.275 RESID 45 (F): CA 57.020 57.020 57.417 -0.397 RESID 45 (F): CB 43.760 43.760 42.772 0.988 RESID 45 (F): H 8.830 8.830 9.065 -0.235 RESID 46 (A): N 132.200 132.200 128.658 3.542 RESID 46 (A): HA 3.690 3.690 3.645 0.045 RESID 46 (A): C 177.290 177.290 177.603 -0.313 RESID 46 (A): CA 52.540 52.540 52.582 -0.042 RESID 46 (A): CB 16.570 16.570 16.236 0.334 RESID 46 (A): H 8.810 8.810 9.040 -0.230 RESID 47 (G): N 102.340 102.340 103.922 -1.582 RESID 47 (G): C 173.810 173.810 174.031 -0.221 RESID 47 (G): CA 45.350 45.350 44.849 0.501 RESID 47 (G): H 8.130 8.130 8.447 -0.317 RESID 48 (K): N 121.570 121.570 121.349 0.221 RESID 48 (K): HA 4.622 4.622 4.606 0.016 RESID 48 (K): C 174.700 174.700 174.990 -0.290 RESID 48 (K): CA 54.550 54.550 54.974 -0.424 RESID 48 (K): CB 34.530 34.530 34.956 -0.426 RESID 48 (K): H 7.980 7.980 7.662 0.318 RESID 49 (Q): N 122.410 122.410 125.368 -2.958 RESID 49 (Q): HA 4.560 4.560 4.686 -0.126 RESID 49 (Q): C 175.670 175.670 175.531 0.139 RESID 49 (Q): CA 55.740 55.740 56.036 -0.296 RESID 49 (Q): CB 29.000 29.000 29.658 -0.658 RESID 49 (Q): H 8.600 8.600 8.574 0.026 RESID 50 (L): N 125.520 125.520 127.721 -2.201 RESID 50 (L): HA 4.090 4.090 4.182 -0.092 RESID 50 (L): C 176.660 176.660 176.473 0.187 RESID 50 (L): CA 54.240 54.240 54.297 -0.057 RESID 50 (L): CB 41.570 41.570 42.113 -0.543 RESID 50 (L): H 8.530 8.530 8.813 -0.283 RESID 51 (E): N 122.940 122.940 123.169 -0.229 RESID 51 (E): HA 4.488 4.488 4.587 -0.099 RESID 51 (E): C 175.870 175.870 176.418 -0.548 RESID 51 (E): CA 55.960 55.960 55.381 0.579 RESID 51 (E): CB 31.570 31.570 31.285 0.285 RESID 51 (E): H 8.400 8.400 8.520 -0.120 RESID 52 (D): N 120.030 120.030 124.365 -4.335 RESID 52 (D): HA 4.359 4.359 4.520 -0.161 RESID 52 (D): C 177.330 177.330 178.110 -0.780 RESID 52 (D): CA 56.960 56.960 57.644 -0.684 RESID 52 (D): CB 40.850 40.850 40.943 -0.093 RESID 52 (D): H 8.160 8.160 8.805 -0.645 RESID 53 (G): N 106.660 106.660 106.121 0.539 RESID 53 (G): C 174.870 174.870 174.618 0.252 RESID 53 (G): CA 45.170 45.170 45.188 -0.018 RESID 53 (G): H 9.390 9.390 8.329 1.061 RESID 54 (R): N 119.050 119.050 121.286 -2.236 RESID 54 (R): HA 4.695 4.695 4.530 0.165 RESID 54 (R): C 175.350 175.350 175.371 -0.021 RESID 54 (R): CA 54.390 54.390 55.331 -0.941 RESID 54 (R): CB 32.650 32.650 32.258 0.392 RESID 54 (R): H 7.460 7.460 7.689 -0.229 RESID 55 (T): N 108.400 108.400 112.382 -3.982 RESID 55 (T): HA 5.240 5.240 4.978 0.262 RESID 55 (T): C 176.560 176.560 176.168 0.392 RESID 55 (T): CA 59.690 59.690 60.643 -0.953 RESID 55 (T): CB 72.260 72.260 70.899 1.361 RESID 55 (T): H 8.730 8.730 8.542 0.188 RESID 56 (L): N 117.920 117.920 123.324 -5.404 RESID 56 (L): HA 4.060 4.060 3.974 0.086 RESID 56 (L): C 180.810 180.810 178.945 1.865 RESID 56 (L): CA 58.710 58.710 59.074 -0.364 RESID 56 (L): CB 40.370 40.370 41.377 -1.007 RESID 56 (L): H 8.140 8.140 8.498 -0.358 RESID 57 (S): N 113.330 113.330 114.974 -1.644 RESID 57 (S): HA 4.370 4.370 4.099 0.271 RESID 57 (S): C 178.310 178.310 176.725 1.585 RESID 57 (S): CA 61.080 61.080 62.078 -0.998 RESID 57 (S): CB 62.530 62.530 62.595 -0.065 RESID 57 (S): H 8.470 8.470 8.015 0.455 RESID 58 (D): N 124.190 124.190 120.912 3.278 RESID 58 (D): HA 4.296 4.296 4.200 0.096 RESID 58 (D): C 177.400 177.400 176.832 0.568 RESID 58 (D): CA 57.180 57.180 56.823 0.357 RESID 58 (D): CB 40.100 40.100 40.203 -0.103 RESID 58 (D): H 7.930 7.930 7.863 0.067 RESID 59 (Y): N 115.510 115.510 114.723 0.787 RESID 59 (Y): HA 4.670 4.670 4.649 0.021 RESID 59 (Y): C 174.700 174.700 175.228 -0.528 RESID 59 (Y): CA 58.250 58.250 57.354 0.896 RESID 59 (Y): CB 40.070 40.070 38.503 1.567 RESID 59 (Y): H 7.250 7.250 7.254 -0.004 RESID 60 (N): N 115.900 115.900 116.170 -0.270 RESID 60 (N): HA 4.355 4.355 4.344 0.011 RESID 60 (N): C 174.340 174.340 174.573 -0.233 RESID 60 (N): CA 54.120 54.120 54.565 -0.445 RESID 60 (N): CB 37.410 37.410 37.957 -0.547 RESID 60 (N): H 8.150 8.150 8.247 -0.097 RESID 61 (I): N 118.600 118.600 119.967 -1.367 RESID 61 (I): HA 3.393 3.393 3.881 -0.488 RESID 61 (I): C 174.610 174.610 174.961 -0.351 RESID 61 (I): CA 62.420 62.420 62.503 -0.083 RESID 61 (I): CB 36.740 36.740 37.122 -0.382 RESID 61 (I): H 7.250 7.250 8.038 -0.788 RESID 62 (Q): N 124.740 124.740 128.346 -3.606 RESID 62 (Q): HA 4.506 4.506 4.678 -0.172 RESID 62 (Q): C 175.970 175.970 175.308 0.662 RESID 62 (Q): CA 53.660 53.660 53.724 -0.063 RESID 62 (Q): CB 31.650 31.650 32.059 -0.409 RESID 62 (Q): H 7.610 7.610 8.530 -0.920 RESID 63 (K): N 120.300 120.300 120.718 -0.418 RESID 63 (K): HA 4.001 4.001 4.106 -0.105 RESID 63 (K): C 175.810 175.810 176.748 -0.938 RESID 63 (K): CA 57.790 57.790 58.042 -0.252 RESID 63 (K): CB 32.650 32.650 32.318 0.332 RESID 63 (K): H 8.490 8.490 8.534 -0.044 RESID 64 (E): N 113.950 113.950 119.363 -5.413 RESID 64 (E): HA 3.465 3.465 4.102 -0.637 RESID 64 (E): C 175.250 175.250 175.799 -0.549 RESID 64 (E): CA 57.890 57.890 57.738 0.152 RESID 64 (E): CB 25.900 25.900 29.342 -3.442 RESID 64 (E): H 9.280 9.280 8.837 0.443 RESID 65 (S): N 114.730 114.730 116.130 -1.400 RESID 65 (S): HA 4.640 4.640 4.494 0.146 RESID 65 (S): C 172.160 172.160 174.026 -1.866 RESID 65 (S): CA 60.890 60.890 60.076 0.814 RESID 65 (S): CB 64.910 64.910 63.929 0.981 RESID 65 (S): H 7.670 7.670 7.264 0.406 RESID 66 (T): N 117.110 117.110 121.851 -4.741 RESID 66 (T): HA 5.270 5.270 4.828 0.442 RESID 66 (T): C 173.950 173.950 174.056 -0.106 RESID 66 (T): CA 62.340 62.340 62.132 0.208 RESID 66 (T): CB 70.080 70.080 69.581 0.499 RESID 66 (T): H 8.730 8.730 8.493 0.237 RESID 67 (L): N 127.110 127.110 127.360 -0.250 RESID 67 (L): HA 5.060 5.060 4.910 0.150 RESID 67 (L): C 175.770 175.770 175.975 -0.205 RESID 67 (L): CA 53.900 53.900 53.687 0.213 RESID 67 (L): CB 44.260 44.260 42.986 1.274 RESID 67 (L): H 9.410 9.410 8.659 0.751 RESID 68 (H): N 118.380 118.380 123.046 -4.666 RESID 68 (H): HA 5.240 5.240 5.212 0.028 RESID 68 (H): C 173.150 173.150 174.841 -1.691 RESID 68 (H): CA 55.000 55.000 54.373 0.627 RESID 68 (H): CB 30.530 30.530 30.244 0.286 RESID 68 (H): H 9.230 9.230 9.139 0.091 RESID 69 (L): N 124.460 124.460 129.442 -4.982 RESID 69 (L): HA 5.190 5.190 4.715 0.475 RESID 69 (L): C 175.270 175.270 174.635 0.635 RESID 69 (L): CA 53.890 53.890 55.211 -1.321 RESID 69 (L): CB 44.380 44.380 43.097 1.283 RESID 69 (L): H 8.340 8.340 8.352 -0.012 RESID 70 (V): N 126.940 126.940 125.999 0.941 RESID 70 (V): HA 4.350 4.350 4.309 0.041 RESID 70 (V): C 174.000 174.000 174.606 -0.606 RESID 70 (V): CA 60.800 60.800 60.740 0.060 RESID 70 (V): CB 34.910 34.910 35.053 -0.143 RESID 70 (V): H 9.200 9.200 8.759 0.441 RESID 71 (L): N 123.130 123.130 124.680 -1.550 RESID 71 (L): HA 5.060 5.060 4.844 0.216 RESID 71 (L): C 177.830 177.830 177.854 -0.024 RESID 71 (L): CA 53.940 53.940 53.442 0.498 RESID 71 (L): CB 42.850 42.850 43.130 -0.280 RESID 71 (L): H 8.120 8.120 8.371 -0.251 RESID 72 (R): N 123.490 123.490 120.137 3.353 RESID 72 (R): HA 4.301 4.301 4.374 -0.073 RESID 72 (R): C 175.350 175.350 176.588 -1.238 RESID 72 (R): CA 55.610 55.610 56.901 -1.291 RESID 72 (R): CB 31.350 31.350 30.905 0.445 RESID 72 (R): H 8.580 8.580 7.948 0.632 N HA C CA CB H RESID 3 (I): -3.275 -0.358 -1.274 0.255 0.906 0.210 RESID 4 (F): -0.789 0.632 -0.087 -1.699 -0.103 0.542 RESID 5 (V): -0.509 -0.128 0.270 -0.752 0.087 0.734 RESID 6 (K): -0.381 0.295 1.033 0.185 -0.166 -0.436 RESID 7 (T): 0.258 0.002 -0.113 0.707 -0.142 0.118 RESID 8 (L): 4.000 0.054 1.776 -0.159 0.603 0.547 RESID 9 (T): -1.728 0.088 0.022 -0.177 -0.148 0.063 RESID 10 (G): -2.248 ----- 0.361 0.705 ----- 0.127 RESID 11 (K): -0.464 -0.070 0.150 0.263 -0.352 -0.720 RESID 12 (T): 3.297 0.061 0.494 1.395 -1.702 0.210 RESID 13 (I): 4.485 0.106 0.353 -0.929 -0.477 0.782 RESID 14 (T): -1.981 0.802 0.145 -1.576 0.440 0.243 RESID 15 (L): -5.174 0.050 0.007 -0.881 1.427 0.564 RESID 16 (E): -3.282 -0.275 -0.437 -0.176 -0.607 -0.298 RESID 17 (V): -1.669 -0.050 -0.829 -0.555 1.321 0.134 RESID 18 (E): -0.868 0.088 0.613 0.198 -2.572 -0.473 RESID 19 (P): ----- -0.246 -2.543 0.372 -0.205 ----- RESID 20 (S): -7.009 0.067 -0.201 -1.189 0.264 -0.963 RESID 21 (D): -0.941 -0.063 0.522 0.301 -1.334 0.183 RESID 22 (T): -3.126 0.365 0.522 -2.012 1.203 -0.472 RESID 23 (I): -0.940 -0.026 1.558 -1.582 -2.121 -0.320 RESID 24 (E): 1.194 -0.129 0.142 1.194 -1.280 1.805 RESID 25 (N): 1.590 0.022 0.495 0.231 0.323 0.278 RESID 26 (V): 0.959 -0.077 0.217 0.514 -0.469 0.437 RESID 27 (K): 0.022 0.335 1.776 -0.069 1.417 0.463 RESID 28 (A): 0.419 0.121 1.186 0.164 -0.532 0.437 RESID 29 (K): 0.356 0.258 0.998 0.340 1.005 0.214 RESID 30 (I): 0.799 -0.057 0.951 0.783 -0.859 -0.155 RESID 31 (Q): 3.331 -0.092 0.471 0.900 -0.718 0.563 RESID 32 (D): -0.011 -0.016 -0.139 0.307 -0.189 -0.145 RESID 33 (K): -3.709 0.032 -0.515 0.518 0.973 -0.106 RESID 34 (E): -1.980 0.146 0.228 -0.662 2.397 0.672 RESID 35 (G): -0.853 ----- -0.345 0.154 ----- 0.412 RESID 36 (I): 1.587 -0.008 -0.330 -0.214 2.443 -1.442 RESID 37 (P): ----- -0.346 0.061 0.607 0.657 ----- RESID 38 (P): ----- -0.031 0.045 0.543 1.299 ----- RESID 39 (D): -3.936 0.035 -0.856 -1.100 -0.999 0.058 RESID 40 (Q): -0.500 0.425 -0.921 -2.150 1.280 -0.132 RESID 41 (Q): -0.188 -0.233 1.492 1.003 1.054 -0.117 RESID 42 (R): 0.283 -0.176 -0.475 0.136 -1.318 0.445 RESID 43 (L): -1.429 ----- -0.261 -1.422 2.287 -0.089 RESID 44 (I): -0.066 -0.234 1.532 -1.220 -0.656 0.652 RESID 45 (F): -0.355 0.103 0.275 -0.397 0.988 -0.235 RESID 46 (A): 3.542 0.045 -0.313 -0.042 0.334 -0.230 RESID 47 (G): -1.582 ----- -0.221 0.501 ----- -0.317 RESID 48 (K): 0.221 0.016 -0.290 -0.424 -0.426 0.318 RESID 49 (Q): -2.958 -0.126 0.139 -0.296 -0.658 0.026 RESID 50 (L): -2.201 -0.092 0.187 -0.057 -0.543 -0.283 RESID 51 (E): -0.229 -0.099 -0.548 0.579 0.285 -0.120 RESID 52 (D): -4.335 -0.161 -0.780 -0.684 -0.093 -0.645 RESID 53 (G): 0.539 ----- 0.252 -0.018 ----- 1.061 RESID 54 (R): -2.236 0.165 -0.021 -0.941 0.392 -0.229 RESID 55 (T): -3.982 0.262 0.392 -0.953 1.361 0.188 RESID 56 (L): -5.404 0.086 1.865 -0.364 -1.007 -0.358 RESID 57 (S): -1.644 0.271 1.585 -0.998 -0.065 0.455 RESID 58 (D): 3.278 0.096 0.568 0.357 -0.103 0.067 RESID 59 (Y): 0.787 0.021 -0.528 0.896 1.567 -0.004 RESID 60 (N): -0.270 0.011 -0.233 -0.445 -0.547 -0.097 RESID 61 (I): -1.367 -0.488 -0.351 -0.083 -0.382 -0.788 RESID 62 (Q): -3.606 -0.172 0.662 -0.063 -0.409 -0.920 RESID 63 (K): -0.418 -0.105 -0.938 -0.252 0.332 -0.044 RESID 64 (E): -5.413 -0.637 -0.549 0.152 -3.442 0.443 RESID 65 (S): -1.400 0.146 -1.866 0.814 0.981 0.406 RESID 66 (T): -4.741 0.442 -0.106 0.208 0.499 0.237 RESID 67 (L): -0.250 0.150 -0.205 0.213 1.274 0.751 RESID 68 (H): -4.666 0.028 -1.691 0.627 0.286 0.091 RESID 69 (L): -4.982 0.475 0.635 -1.321 1.283 -0.012 RESID 70 (V): 0.941 0.041 -0.606 0.060 -0.143 0.441 RESID 71 (L): -1.550 0.216 -0.024 0.498 -0.280 -0.251 RESID 72 (R): 3.353 -0.073 -1.238 -1.291 0.445 0.632 DATA CS_STAT_INFO N RMS: 2.649 ppm Count: 68 Average Difference: 0.924 +/- 2.502 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 74 Average Difference: -0.065 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 71 Average Difference: -0.068 +/- 0.845 ppm DATA CS_STAT_INFO CA RMS: 0.797 ppm Count: 71 Average Difference: 0.142 +/- 0.790 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 67 Average Difference: -0.101 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 68 Average Difference: -0.092 +/- 0.513 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.731 1.489 RESID 2 (Q): HA 5.249 5.249 5.116 0.133 RESID 2 (Q): C 175.920 175.920 174.956 0.964 RESID 2 (Q): CA 55.080 55.080 54.814 0.266 RESID 2 (Q): CB 30.760 30.760 30.825 -0.065 RESID 2 (Q): H 8.900 8.900 8.428 0.472 RESID 3 (I): N 115.340 115.340 119.436 -4.096 RESID 3 (I): HA 4.213 4.213 4.558 -0.345 RESID 3 (I): C 172.450 172.450 173.864 -1.414 RESID 3 (I): CA 59.570 59.570 58.643 0.927 RESID 3 (I): CB 42.210 42.210 40.621 1.589 RESID 3 (I): H 8.320 8.320 8.528 -0.208 RESID 4 (F): N 118.110 118.110 121.294 -3.184 RESID 4 (F): HA 5.630 5.630 5.422 0.208 RESID 4 (F): C 175.320 175.320 175.215 0.105 RESID 4 (F): CA 55.210 55.210 55.735 -0.525 RESID 4 (F): CB 41.480 41.480 42.539 -1.059 RESID 4 (F): H 8.610 8.610 8.349 0.261 RESID 5 (V): N 121.000 121.000 121.547 -0.547 RESID 5 (V): HA 4.725 4.725 4.975 -0.250 RESID 5 (V): C 174.870 174.870 174.633 0.237 RESID 5 (V): CA 60.620 60.620 60.874 -0.254 RESID 5 (V): CB 34.230 34.230 34.436 -0.206 RESID 5 (V): H 9.300 9.300 9.371 -0.071 RESID 6 (K): N 127.520 127.520 128.894 -1.374 RESID 6 (K): HA 5.367 5.367 5.143 0.224 RESID 6 (K): C 177.140 177.140 176.128 1.012 RESID 6 (K): CA 54.520 54.520 53.703 0.817 RESID 6 (K): CB 35.050 35.050 34.456 0.594 RESID 6 (K): H 8.820 8.820 8.429 0.391 RESID 7 (T): N 115.400 115.400 118.174 -2.774 RESID 7 (T): HA 4.970 4.970 4.870 0.100 RESID 7 (T): C 176.910 176.910 176.238 0.672 RESID 7 (T): CA 60.470 60.470 60.543 -0.073 RESID 7 (T): CB 70.630 70.630 70.745 -0.115 RESID 7 (T): H 8.730 8.730 8.880 -0.150 RESID 8 (L): N 121.330 121.330 121.861 -0.531 RESID 8 (L): HA 4.310 4.310 4.207 0.103 RESID 8 (L): C 178.800 178.800 177.658 1.142 RESID 8 (L): CA 57.580 57.580 58.264 -0.684 RESID 8 (L): CB 41.970 41.970 42.197 -0.227 RESID 8 (L): H 9.100 9.100 8.423 0.677 RESID 9 (T): N 105.590 105.590 108.006 -2.416 RESID 9 (T): HA 4.428 4.428 4.258 0.170 RESID 9 (T): C 175.520 175.520 175.449 0.071 RESID 9 (T): CA 61.400 61.400 62.365 -0.965 RESID 9 (T): CB 69.140 69.140 67.816 1.324 RESID 9 (T): H 7.630 7.630 7.872 -0.242 RESID 10 (G): N 108.890 108.890 111.051 -2.161 RESID 10 (G): C 174.070 174.070 173.842 0.228 RESID 10 (G): CA 45.460 45.460 45.121 0.339 RESID 10 (G): H 7.810 7.810 7.981 -0.171 RESID 11 (K): N 121.600 121.600 121.349 0.251 RESID 11 (K): HA 4.361 4.361 4.760 -0.399 RESID 11 (K): C 175.940 175.940 174.504 1.436 RESID 11 (K): CA 56.280 56.280 55.136 1.144 RESID 11 (K): CB 33.200 33.200 33.599 -0.399 RESID 11 (K): H 7.280 7.280 7.535 -0.255 RESID 12 (T): N 120.440 120.440 116.869 3.571 RESID 12 (T): HA 5.046 5.046 5.424 -0.378 RESID 12 (T): C 174.320 174.320 174.109 0.211 RESID 12 (T): CA 62.390 62.390 61.761 0.629 RESID 12 (T): CB 69.910 69.910 70.081 -0.171 RESID 12 (T): H 8.650 8.650 8.320 0.330 RESID 13 (I): N 127.110 127.110 123.498 3.612 RESID 13 (I): HA 4.544 4.544 4.802 -0.258 RESID 13 (I): C 175.220 175.220 173.656 1.564 RESID 13 (I): CA 59.980 59.980 59.368 0.612 RESID 13 (I): CB 40.950 40.950 41.870 -0.920 RESID 13 (I): H 9.450 9.450 9.161 0.289 RESID 14 (T): N 121.520 121.520 118.948 2.572 RESID 14 (T): HA 4.964 4.964 5.180 -0.216 RESID 14 (T): C 173.790 173.790 173.083 0.707 RESID 14 (T): CA 61.940 61.940 60.835 1.105 RESID 14 (T): CB 69.650 69.650 70.527 -0.877 RESID 14 (T): H 8.710 8.710 8.463 0.247 RESID 15 (L): N 124.800 124.800 125.393 -0.593 RESID 15 (L): HA 4.780 4.780 4.763 0.017 RESID 15 (L): C 174.670 174.670 174.375 0.295 RESID 15 (L): CA 52.830 52.830 54.165 -1.335 RESID 15 (L): CB 47.070 47.070 46.347 0.723 RESID 15 (L): H 8.710 8.710 8.384 0.326 RESID 16 (E): N 122.160 122.160 123.157 -0.997 RESID 16 (E): HA 4.917 4.917 5.090 -0.173 RESID 16 (E): C 175.860 175.860 175.353 0.507 RESID 16 (E): CA 54.820 54.820 55.443 -0.623 RESID 16 (E): CB 29.450 29.450 30.284 -0.834 RESID 16 (E): H 8.140 8.140 8.451 -0.311 RESID 17 (V): N 117.210 117.210 120.882 -3.672 RESID 17 (V): HA 4.714 4.714 4.515 0.199 RESID 17 (V): C 174.160 174.160 174.101 0.059 RESID 17 (V): CA 58.430 58.430 59.677 -1.247 RESID 17 (V): CB 36.400 36.400 35.215 1.185 RESID 17 (V): H 8.900 8.900 8.733 0.167 RESID 18 (E): N 118.990 118.990 117.940 1.050 RESID 18 (E): HA 5.079 5.079 4.682 0.397 RESID 18 (E): C 176.160 176.160 174.919 1.241 RESID 18 (E): CA 52.720 52.720 53.340 -0.620 RESID 18 (E): CB 30.310 30.310 32.233 -1.923 RESID 18 (E): H 8.640 8.640 7.987 0.653 RESID 19 (P): HA 4.141 4.141 4.316 -0.175 RESID 19 (P): C 175.310 175.310 178.054 -2.744 RESID 19 (P): CA 65.470 65.470 65.259 0.211 RESID 19 (P): CB 31.950 31.950 32.138 -0.188 RESID 20 (S): N 103.400 103.400 112.802 -9.402 RESID 20 (S): HA 4.370 4.370 4.192 0.178 RESID 20 (S): C 174.660 174.660 174.615 0.045 RESID 20 (S): CA 57.400 57.400 59.710 -2.310 RESID 20 (S): CB 63.370 63.370 62.815 0.555 RESID 20 (S): H 7.040 7.040 8.377 -1.337 RESID 21 (D): N 123.480 123.480 123.154 0.326 RESID 21 (D): HA 4.695 4.695 4.674 0.021 RESID 21 (D): C 176.360 176.360 175.462 0.898 RESID 21 (D): CA 55.700 55.700 54.704 0.996 RESID 21 (D): CB 40.800 40.800 42.093 -1.293 RESID 21 (D): H 8.030 8.030 7.888 0.142 RESID 22 (T): N 108.800 108.800 114.659 -5.859 RESID 22 (T): HA 4.920 4.920 4.431 0.489 RESID 22 (T): C 176.750 176.750 175.783 0.967 RESID 22 (T): CA 59.690 59.690 61.631 -1.941 RESID 22 (T): CB 71.200 71.200 69.900 1.300 RESID 22 (T): H 7.900 7.900 8.264 -0.364 RESID 23 (I): N 121.190 121.190 121.942 -0.752 RESID 23 (I): HA 3.657 3.657 3.747 -0.090 RESID 23 (I): C 179.040 179.040 177.924 1.116 RESID 23 (I): CA 62.260 62.260 62.319 -0.059 RESID 23 (I): CB 34.350 34.350 36.247 -1.897 RESID 23 (I): H 8.560 8.560 8.937 -0.377 RESID 24 (E): N 120.830 120.830 120.082 0.748 RESID 24 (E): HA 3.917 3.917 3.876 0.041 RESID 24 (E): C 178.640 178.640 178.971 -0.331 RESID 24 (E): CA 60.220 60.220 59.927 0.293 RESID 24 (E): CB 28.280 28.280 29.343 -1.062 RESID 24 (E): H 9.760 9.760 8.343 1.417 RESID 25 (N): N 120.570 120.570 117.515 3.055 RESID 25 (N): HA 4.525 4.525 4.553 -0.028 RESID 25 (N): C 178.380 178.380 178.206 0.174 RESID 25 (N): CA 56.060 56.060 55.900 0.160 RESID 25 (N): CB 38.450 38.450 38.685 -0.235 RESID 25 (N): H 7.920 7.920 7.751 0.169 RESID 26 (V): N 121.710 121.710 122.163 -0.453 RESID 26 (V): HA 3.397 3.397 3.673 -0.276 RESID 26 (V): C 177.950 177.950 177.014 0.936 RESID 26 (V): CA 67.660 67.660 65.793 1.867 RESID 26 (V): CB 30.840 30.840 31.826 -0.986 RESID 26 (V): H 8.070 8.070 7.849 0.221 RESID 27 (K): N 118.860 118.860 120.191 -1.331 RESID 27 (K): HA 4.580 4.580 4.006 0.574 RESID 27 (K): C 180.550 180.550 178.487 2.063 RESID 27 (K): CA 59.250 59.250 59.727 -0.477 RESID 27 (K): CB 33.730 33.730 32.418 1.312 RESID 27 (K): H 8.560 8.560 8.547 0.013 RESID 28 (A): N 123.440 123.440 121.471 1.969 RESID 28 (A): HA 4.160 4.160 4.030 0.130 RESID 28 (A): C 180.300 180.300 179.133 1.167 RESID 28 (A): CA 55.370 55.370 55.133 0.237 RESID 28 (A): CB 17.710 17.710 18.548 -0.838 RESID 28 (A): H 8.060 8.060 7.736 0.324 RESID 29 (K): N 119.940 119.940 119.209 0.731 RESID 29 (K): HA 4.207 4.207 3.958 0.249 RESID 29 (K): C 180.320 180.320 179.189 1.131 RESID 29 (K): CA 59.650 59.650 59.400 0.250 RESID 29 (K): CB 33.290 33.290 32.060 1.230 RESID 29 (K): H 7.850 7.850 7.612 0.238 RESID 30 (I): N 121.080 121.080 119.817 1.263 RESID 30 (I): HA 3.507 3.507 3.677 -0.170 RESID 30 (I): C 178.310 178.310 177.541 0.769 RESID 30 (I): CA 66.150 66.150 64.655 1.495 RESID 30 (I): CB 36.800 36.800 36.965 -0.165 RESID 30 (I): H 8.280 8.280 7.980 0.300 RESID 31 (Q): N 123.490 123.490 120.761 2.729 RESID 31 (Q): HA 3.829 3.829 4.096 -0.267 RESID 31 (Q): C 178.890 178.890 178.170 0.720 RESID 31 (Q): CA 60.000 60.000 59.130 0.870 RESID 31 (Q): CB 27.720 27.720 28.604 -0.884 RESID 31 (Q): H 8.580 8.580 7.874 0.706 RESID 32 (D): N 119.360 119.360 119.320 0.040 RESID 32 (D): HA 4.354 4.354 4.373 -0.019 RESID 32 (D): C 177.250 177.250 178.004 -0.754 RESID 32 (D): CA 57.190 57.190 56.898 0.292 RESID 32 (D): CB 40.580 40.580 40.809 -0.229 RESID 32 (D): H 8.010 8.010 8.142 -0.132 RESID 33 (K): N 115.130 115.130 117.611 -2.481 RESID 33 (K): HA 4.337 4.337 4.278 0.059 RESID 33 (K): C 177.870 177.870 177.978 -0.108 RESID 33 (K): CA 58.050 58.050 58.163 -0.113 RESID 33 (K): CB 34.170 34.170 33.505 0.665 RESID 33 (K): H 7.430 7.430 7.679 -0.249 RESID 34 (E): N 113.870 113.870 115.001 -1.131 RESID 34 (E): HA 4.625 4.625 4.499 0.126 RESID 34 (E): C 177.840 177.840 177.027 0.813 RESID 34 (E): CA 55.170 55.170 55.905 -0.735 RESID 34 (E): CB 32.660 32.660 31.715 0.945 RESID 34 (E): H 8.740 8.740 7.924 0.816 RESID 35 (G): N 108.650 108.650 109.373 -0.723 RESID 35 (G): C 173.960 173.960 174.670 -0.710 RESID 35 (G): CA 46.080 46.080 45.837 0.243 RESID 35 (G): H 8.530 8.530 7.878 0.652 RESID 36 (I): N 119.880 119.880 116.152 3.728 RESID 36 (I): HA 4.445 4.445 4.495 -0.050 RESID 36 (I): C 173.590 173.590 174.095 -0.505 RESID 36 (I): CA 57.750 57.750 57.878 -0.128 RESID 36 (I): CB 40.580 40.580 38.469 2.111 RESID 36 (I): H 6.150 6.150 7.482 -1.333 RESID 37 (P): HA 4.634 4.634 4.834 -0.200 RESID 37 (P): C 176.940 176.940 176.404 0.536 RESID 37 (P): CA 61.660 61.660 60.988 0.672 RESID 37 (P): CB 31.850 31.850 31.052 0.798 RESID 38 (P): HA 4.117 4.117 4.070 0.047 RESID 38 (P): C 178.320 178.320 177.734 0.586 RESID 38 (P): CA 66.260 66.260 65.705 0.555 RESID 38 (P): CB 32.890 32.890 31.589 1.301 RESID 39 (D): N 113.380 113.380 116.086 -2.706 RESID 39 (D): HA 4.430 4.430 4.372 0.058 RESID 39 (D): C 177.090 177.090 177.138 -0.048 RESID 39 (D): CA 55.640 55.640 56.337 -0.697 RESID 39 (D): CB 39.540 39.540 40.230 -0.690 RESID 39 (D): H 8.550 8.550 8.516 0.034 RESID 40 (Q): N 116.780 116.780 116.769 0.011 RESID 40 (Q): HA 4.464 4.464 4.366 0.098 RESID 40 (Q): C 175.380 175.380 176.235 -0.855 RESID 40 (Q): CA 55.640 55.640 55.971 -0.332 RESID 40 (Q): CB 30.140 30.140 29.175 0.965 RESID 40 (Q): H 7.820 7.820 7.759 0.061 RESID 41 (Q): N 117.720 117.720 118.115 -0.395 RESID 41 (Q): HA 4.244 4.244 4.388 -0.144 RESID 41 (Q): C 176.300 176.300 175.654 0.646 RESID 41 (Q): CA 56.470 56.470 55.859 0.611 RESID 41 (Q): CB 31.650 31.650 29.884 1.766 RESID 41 (Q): H 7.480 7.480 7.276 0.204 RESID 42 (R): N 122.680 122.680 123.166 -0.486 RESID 42 (R): HA 4.500 4.500 4.621 -0.121 RESID 42 (R): C 174.050 174.050 173.909 0.141 RESID 42 (R): CA 55.050 55.050 55.091 -0.041 RESID 42 (R): CB 31.750 31.750 32.816 -1.065 RESID 42 (R): H 8.530 8.530 8.021 0.509 RESID 43 (L): N 124.040 124.040 127.746 -3.706 RESID 43 (L): C 175.290 175.290 176.042 -0.752 RESID 43 (L): CA 52.980 52.980 53.964 -0.984 RESID 43 (L): CB 45.790 45.790 43.554 2.236 RESID 43 (L): H 8.820 8.820 8.672 0.148 RESID 44 (I): N 121.920 121.920 121.265 0.655 RESID 44 (I): HA 4.992 4.992 5.086 -0.094 RESID 44 (I): C 176.060 176.060 174.433 1.627 RESID 44 (I): CA 58.980 58.980 60.028 -1.048 RESID 44 (I): CB 41.420 41.420 41.900 -0.480 RESID 44 (I): H 9.030 9.030 8.680 0.350 RESID 45 (F): N 125.390 125.390 127.613 -2.223 RESID 45 (F): HA 5.045 5.045 5.024 0.021 RESID 45 (F): C 174.470 174.470 174.575 -0.105 RESID 45 (F): CA 57.020 57.020 56.221 0.799 RESID 45 (F): CB 43.760 43.760 42.982 0.778 RESID 45 (F): H 8.830 8.830 8.498 0.332 RESID 46 (A): N 132.200 132.200 129.690 2.510 RESID 46 (A): HA 3.690 3.690 3.800 -0.110 RESID 46 (A): C 177.290 177.290 178.178 -0.888 RESID 46 (A): CA 52.540 52.540 52.279 0.261 RESID 46 (A): CB 16.570 16.570 16.943 -0.373 RESID 46 (A): H 8.810 8.810 8.848 -0.038 RESID 47 (G): N 102.340 102.340 105.017 -2.677 RESID 47 (G): C 173.810 173.810 174.306 -0.496 RESID 47 (G): CA 45.350 45.350 45.308 0.042 RESID 47 (G): H 8.130 8.130 8.598 -0.468 RESID 48 (K): N 121.570 121.570 121.016 0.554 RESID 48 (K): HA 4.622 4.622 4.658 -0.036 RESID 48 (K): C 174.700 174.700 175.751 -1.051 RESID 48 (K): CA 54.550 54.550 54.850 -0.300 RESID 48 (K): CB 34.530 34.530 34.847 -0.317 RESID 48 (K): H 7.980 7.980 8.044 -0.064 RESID 49 (Q): N 122.410 122.410 120.942 1.468 RESID 49 (Q): HA 4.560 4.560 4.458 0.102 RESID 49 (Q): C 175.670 175.670 176.291 -0.621 RESID 49 (Q): CA 55.740 55.740 56.569 -0.829 RESID 49 (Q): CB 29.000 29.000 29.482 -0.482 RESID 49 (Q): H 8.600 8.600 8.546 0.054 RESID 50 (L): N 125.520 125.520 124.500 1.020 RESID 50 (L): HA 4.090 4.090 3.926 0.164 RESID 50 (L): C 176.660 176.660 176.368 0.292 RESID 50 (L): CA 54.240 54.240 53.894 0.346 RESID 50 (L): CB 41.570 41.570 41.245 0.325 RESID 50 (L): H 8.530 8.530 8.125 0.405 RESID 51 (E): N 122.940 122.940 125.345 -2.405 RESID 51 (E): HA 4.488 4.488 4.201 0.287 RESID 51 (E): C 175.870 175.870 177.675 -1.805 RESID 51 (E): CA 55.960 55.960 57.374 -1.414 RESID 51 (E): CB 31.570 31.570 30.017 1.553 RESID 51 (E): H 8.400 8.400 8.228 0.172 RESID 52 (D): N 120.030 120.030 125.543 -5.513 RESID 52 (D): HA 4.359 4.359 4.402 -0.043 RESID 52 (D): C 177.330 177.330 177.980 -0.650 RESID 52 (D): CA 56.960 56.960 57.655 -0.695 RESID 52 (D): CB 40.850 40.850 40.888 -0.038 RESID 52 (D): H 8.160 8.160 8.809 -0.649 RESID 53 (G): N 106.660 106.660 104.233 2.427 RESID 53 (G): C 174.870 174.870 174.179 0.691 RESID 53 (G): CA 45.170 45.170 44.553 0.617 RESID 53 (G): H 9.390 9.390 8.382 1.008 RESID 54 (R): N 119.050 119.050 120.373 -1.323 RESID 54 (R): HA 4.695 4.695 4.557 0.138 RESID 54 (R): C 175.350 175.350 176.009 -0.659 RESID 54 (R): CA 54.390 54.390 54.992 -0.602 RESID 54 (R): CB 32.650 32.650 32.308 0.342 RESID 54 (R): H 7.460 7.460 7.469 -0.009 RESID 55 (T): N 108.400 108.400 113.443 -5.043 RESID 55 (T): HA 5.240 5.240 4.672 0.568 RESID 55 (T): C 176.560 176.560 175.903 0.657 RESID 55 (T): CA 59.690 59.690 61.740 -2.050 RESID 55 (T): CB 72.260 72.260 70.098 2.162 RESID 55 (T): H 8.730 8.730 8.210 0.520 RESID 56 (L): N 117.920 117.920 124.017 -6.097 RESID 56 (L): HA 4.060 4.060 3.876 0.184 RESID 56 (L): C 180.810 180.810 178.893 1.917 RESID 56 (L): CA 58.710 58.710 58.809 -0.099 RESID 56 (L): CB 40.370 40.370 41.465 -1.095 RESID 56 (L): H 8.140 8.140 8.160 -0.020 RESID 57 (S): N 113.330 113.330 114.156 -0.826 RESID 57 (S): HA 4.370 4.370 3.954 0.416 RESID 57 (S): C 178.310 178.310 175.810 2.500 RESID 57 (S): CA 61.080 61.080 61.345 -0.265 RESID 57 (S): CB 62.530 62.530 62.716 -0.186 RESID 57 (S): H 8.470 8.470 7.677 0.793 RESID 58 (D): N 124.190 124.190 119.239 4.951 RESID 58 (D): HA 4.296 4.296 4.314 -0.018 RESID 58 (D): C 177.400 177.400 176.983 0.417 RESID 58 (D): CA 57.180 57.180 56.492 0.688 RESID 58 (D): CB 40.100 40.100 40.760 -0.660 RESID 58 (D): H 7.930 7.930 7.777 0.153 RESID 59 (Y): N 115.510 115.510 114.217 1.293 RESID 59 (Y): HA 4.670 4.670 4.566 0.104 RESID 59 (Y): C 174.700 174.700 174.645 0.055 RESID 59 (Y): CA 58.250 58.250 57.252 0.998 RESID 59 (Y): CB 40.070 40.070 38.621 1.449 RESID 59 (Y): H 7.250 7.250 7.272 -0.022 RESID 60 (N): N 115.900 115.900 117.515 -1.615 RESID 60 (N): HA 4.355 4.355 4.351 0.004 RESID 60 (N): C 174.340 174.340 174.314 0.026 RESID 60 (N): CA 54.120 54.120 53.692 0.428 RESID 60 (N): CB 37.410 37.410 37.140 0.270 RESID 60 (N): H 8.150 8.150 7.465 0.685 RESID 61 (I): N 118.600 118.600 120.221 -1.621 RESID 61 (I): HA 3.393 3.393 3.766 -0.373 RESID 61 (I): C 174.610 174.610 175.595 -0.985 RESID 61 (I): CA 62.420 62.420 61.603 0.817 RESID 61 (I): CB 36.740 36.740 37.946 -1.206 RESID 61 (I): H 7.250 7.250 7.836 -0.586 RESID 62 (Q): N 124.740 124.740 125.618 -0.878 RESID 62 (Q): HA 4.506 4.506 4.609 -0.103 RESID 62 (Q): C 175.970 175.970 175.579 0.391 RESID 62 (Q): CA 53.660 53.660 53.745 -0.085 RESID 62 (Q): CB 31.650 31.650 32.201 -0.551 RESID 62 (Q): H 7.610 7.610 8.079 -0.469 RESID 63 (K): N 120.300 120.300 123.823 -3.523 RESID 63 (K): HA 4.001 4.001 3.809 0.192 RESID 63 (K): C 175.810 175.810 176.774 -0.964 RESID 63 (K): CA 57.790 57.790 58.323 -0.533 RESID 63 (K): CB 32.650 32.650 32.054 0.596 RESID 63 (K): H 8.490 8.490 8.909 -0.419 RESID 64 (E): N 113.950 113.950 119.548 -5.598 RESID 64 (E): HA 3.465 3.465 3.825 -0.360 RESID 64 (E): C 175.250 175.250 176.007 -0.757 RESID 64 (E): CA 57.890 57.890 58.181 -0.291 RESID 64 (E): CB 25.900 25.900 28.872 -2.972 RESID 64 (E): H 9.280 9.280 9.000 0.280 RESID 65 (S): N 114.730 114.730 115.207 -0.477 RESID 65 (S): HA 4.640 4.640 4.523 0.117 RESID 65 (S): C 172.160 172.160 173.983 -1.823 RESID 65 (S): CA 60.890 60.890 60.107 0.783 RESID 65 (S): CB 64.910 64.910 64.553 0.357 RESID 65 (S): H 7.670 7.670 7.799 -0.129 RESID 66 (T): N 117.110 117.110 116.079 1.031 RESID 66 (T): HA 5.270 5.270 5.402 -0.132 RESID 66 (T): C 173.950 173.950 174.123 -0.173 RESID 66 (T): CA 62.340 62.340 62.019 0.321 RESID 66 (T): CB 70.080 70.080 71.283 -1.203 RESID 66 (T): H 8.730 8.730 8.348 0.382 RESID 67 (L): N 127.110 127.110 127.754 -0.644 RESID 67 (L): HA 5.060 5.060 4.961 0.099 RESID 67 (L): C 175.770 175.770 176.001 -0.231 RESID 67 (L): CA 53.900 53.900 54.155 -0.255 RESID 67 (L): CB 44.260 44.260 43.642 0.618 RESID 67 (L): H 9.410 9.410 9.200 0.210 RESID 68 (H): N 118.380 118.380 123.449 -5.069 RESID 68 (H): HA 5.240 5.240 5.177 0.063 RESID 68 (H): C 173.150 173.150 174.119 -0.969 RESID 68 (H): CA 55.000 55.000 54.838 0.162 RESID 68 (H): CB 30.530 30.530 32.594 -2.064 RESID 68 (H): H 9.230 9.230 9.346 -0.116 RESID 69 (L): N 124.460 124.460 126.554 -2.094 RESID 69 (L): HA 5.190 5.190 4.808 0.382 RESID 69 (L): C 175.270 175.270 173.911 1.359 RESID 69 (L): CA 53.890 53.890 53.763 0.127 RESID 69 (L): CB 44.380 44.380 44.209 0.171 RESID 69 (L): H 8.340 8.340 7.924 0.416 RESID 70 (V): N 126.940 126.940 126.465 0.475 RESID 70 (V): HA 4.350 4.350 4.188 0.162 RESID 70 (V): C 174.000 174.000 174.246 -0.246 RESID 70 (V): CA 60.800 60.800 61.608 -0.808 RESID 70 (V): CB 34.910 34.910 32.731 2.179 RESID 70 (V): H 9.200 9.200 8.074 1.126 RESID 71 (L): N 123.130 123.130 128.862 -5.732 RESID 71 (L): HA 5.060 5.060 4.542 0.518 RESID 71 (L): C 177.830 177.830 176.711 1.119 RESID 71 (L): CA 53.940 53.940 53.720 0.220 RESID 71 (L): CB 42.850 42.850 42.799 0.051 RESID 71 (L): H 8.120 8.120 8.480 -0.360 RESID 72 (R): N 123.490 123.490 127.153 -3.663 RESID 72 (R): HA 4.301 4.301 4.418 -0.117 RESID 72 (R): C 175.350 175.350 175.019 0.331 RESID 72 (R): CA 55.610 55.610 56.245 -0.635 RESID 72 (R): CB 31.350 31.350 31.389 -0.039 RESID 72 (R): H 8.580 8.580 8.261 0.319 N HA C CA CB H RESID 3 (I): -4.096 -0.345 -1.414 0.927 1.589 -0.208 RESID 4 (F): -3.184 0.208 0.105 -0.525 -1.059 0.261 RESID 5 (V): -0.547 -0.250 0.237 -0.254 -0.206 -0.071 RESID 6 (K): -1.374 0.224 1.012 0.817 0.594 0.391 RESID 7 (T): -2.774 0.100 0.672 -0.073 -0.115 -0.150 RESID 8 (L): -0.531 0.103 1.142 -0.684 -0.227 0.677 RESID 9 (T): -2.416 0.170 0.071 -0.965 1.324 -0.242 RESID 10 (G): -2.161 ----- 0.228 0.339 ----- -0.171 RESID 11 (K): 0.251 -0.399 1.436 1.144 -0.399 -0.255 RESID 12 (T): 3.571 -0.378 0.211 0.629 -0.171 0.330 RESID 13 (I): 3.612 -0.258 1.564 0.612 -0.920 0.289 RESID 14 (T): 2.572 -0.216 0.707 1.105 -0.877 0.247 RESID 15 (L): -0.593 0.017 0.295 -1.335 0.723 0.326 RESID 16 (E): -0.997 -0.173 0.507 -0.623 -0.834 -0.311 RESID 17 (V): -3.672 0.199 0.059 -1.247 1.185 0.167 RESID 18 (E): 1.050 0.397 1.241 -0.620 -1.923 0.653 RESID 19 (P): ----- -0.175 -2.744 0.211 -0.188 ----- RESID 20 (S): -9.402 0.178 0.045 -2.310 0.555 -1.337 RESID 21 (D): 0.326 0.021 0.898 0.996 -1.293 0.142 RESID 22 (T): -5.859 0.489 0.967 -1.941 1.300 -0.364 RESID 23 (I): -0.752 -0.090 1.116 -0.059 -1.897 -0.377 RESID 24 (E): 0.748 0.041 -0.331 0.293 -1.062 1.417 RESID 25 (N): 3.055 -0.028 0.174 0.160 -0.235 0.169 RESID 26 (V): -0.453 -0.276 0.936 1.867 -0.986 0.221 RESID 27 (K): -1.331 0.574 2.063 -0.477 1.312 0.013 RESID 28 (A): 1.969 0.130 1.167 0.237 -0.838 0.324 RESID 29 (K): 0.731 0.249 1.131 0.250 1.230 0.238 RESID 30 (I): 1.263 -0.170 0.769 1.495 -0.165 0.300 RESID 31 (Q): 2.729 -0.267 0.720 0.870 -0.884 0.706 RESID 32 (D): 0.040 -0.019 -0.754 0.292 -0.229 -0.132 RESID 33 (K): -2.481 0.059 -0.108 -0.113 0.665 -0.249 RESID 34 (E): -1.131 0.126 0.813 -0.735 0.945 0.816 RESID 35 (G): -0.723 ----- -0.710 0.243 ----- 0.652 RESID 36 (I): 3.728 -0.050 -0.505 -0.128 2.111 -1.333 RESID 37 (P): ----- -0.200 0.536 0.672 0.798 ----- RESID 38 (P): ----- 0.047 0.586 0.555 1.301 ----- RESID 39 (D): -2.706 0.058 -0.048 -0.697 -0.690 0.034 RESID 40 (Q): 0.011 0.098 -0.855 -0.332 0.965 0.061 RESID 41 (Q): -0.395 -0.144 0.646 0.611 1.766 0.204 RESID 42 (R): -0.486 -0.121 0.141 -0.041 -1.065 0.509 RESID 43 (L): -3.706 ----- -0.752 -0.984 2.236 0.148 RESID 44 (I): 0.655 -0.094 1.627 -1.048 -0.480 0.350 RESID 45 (F): -2.223 0.021 -0.105 0.799 0.778 0.332 RESID 46 (A): 2.510 -0.110 -0.888 0.261 -0.373 -0.038 RESID 47 (G): -2.677 ----- -0.496 0.042 ----- -0.468 RESID 48 (K): 0.554 -0.036 -1.051 -0.300 -0.317 -0.064 RESID 49 (Q): 1.468 0.102 -0.621 -0.829 -0.482 0.054 RESID 50 (L): 1.020 0.164 0.292 0.346 0.325 0.405 RESID 51 (E): -2.405 0.287 -1.805 -1.414 1.553 0.172 RESID 52 (D): -5.513 -0.043 -0.650 -0.695 -0.038 -0.649 RESID 53 (G): 2.427 ----- 0.691 0.617 ----- 1.008 RESID 54 (R): -1.323 0.138 -0.659 -0.602 0.342 -0.009 RESID 55 (T): -5.043 0.568 0.657 -2.050 2.162 0.520 RESID 56 (L): -6.097 0.184 1.917 -0.099 -1.095 -0.020 RESID 57 (S): -0.826 0.416 2.500 -0.265 -0.186 0.793 RESID 58 (D): 4.951 -0.018 0.417 0.688 -0.660 0.153 RESID 59 (Y): 1.293 0.104 0.055 0.998 1.449 -0.022 RESID 60 (N): -1.615 0.004 0.026 0.428 0.270 0.685 RESID 61 (I): -1.621 -0.373 -0.985 0.817 -1.206 -0.586 RESID 62 (Q): -0.878 -0.103 0.391 -0.085 -0.551 -0.469 RESID 63 (K): -3.523 0.192 -0.964 -0.533 0.596 -0.419 RESID 64 (E): -5.598 -0.360 -0.757 -0.291 -2.972 0.280 RESID 65 (S): -0.477 0.117 -1.823 0.783 0.357 -0.129 RESID 66 (T): 1.031 -0.132 -0.173 0.321 -1.203 0.382 RESID 67 (L): -0.644 0.099 -0.231 -0.255 0.618 0.210 RESID 68 (H): -5.069 0.063 -0.969 0.162 -2.064 -0.116 RESID 69 (L): -2.094 0.382 1.359 0.127 0.171 0.416 RESID 70 (V): 0.475 0.162 -0.246 -0.808 2.179 1.126 RESID 71 (L): -5.732 0.518 1.119 0.220 0.051 -0.360 RESID 72 (R): -3.663 -0.117 0.331 -0.635 -0.039 0.319 DATA CS_STAT_INFO N RMS: 2.905 ppm Count: 68 Average Difference: 0.960 +/- 2.762 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 74 Average Difference: -0.057 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.974 ppm Count: 71 Average Difference: -0.196 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 0.807 ppm Count: 71 Average Difference: 0.040 +/- 0.811 ppm DATA CS_STAT_INFO CB RMS: 1.102 ppm Count: 67 Average Difference: -0.052 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 68 Average Difference: -0.124 +/- 0.479 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.970 3.250 RESID 2 (Q): HA 5.249 5.249 5.426 -0.177 RESID 2 (Q): C 175.920 175.920 175.394 0.526 RESID 2 (Q): CA 55.080 55.080 54.597 0.483 RESID 2 (Q): CB 30.760 30.760 30.983 -0.223 RESID 2 (Q): H 8.900 8.900 8.464 0.436 RESID 3 (I): N 115.340 115.340 114.806 0.534 RESID 3 (I): HA 4.213 4.213 4.176 0.037 RESID 3 (I): C 172.450 172.450 173.445 -0.995 RESID 3 (I): CA 59.570 59.570 59.721 -0.151 RESID 3 (I): CB 42.210 42.210 41.371 0.839 RESID 3 (I): H 8.320 8.320 8.782 -0.462 RESID 4 (F): N 118.110 118.110 122.030 -3.920 RESID 4 (F): HA 5.630 5.630 5.431 0.199 RESID 4 (F): C 175.320 175.320 175.366 -0.046 RESID 4 (F): CA 55.210 55.210 55.138 0.072 RESID 4 (F): CB 41.480 41.480 40.746 0.734 RESID 4 (F): H 8.610 8.610 7.717 0.893 RESID 5 (V): N 121.000 121.000 125.032 -4.032 RESID 5 (V): HA 4.725 4.725 4.774 -0.049 RESID 5 (V): C 174.870 174.870 175.021 -0.151 RESID 5 (V): CA 60.620 60.620 61.505 -0.885 RESID 5 (V): CB 34.230 34.230 32.889 1.341 RESID 5 (V): H 9.300 9.300 9.209 0.091 RESID 6 (K): N 127.520 127.520 129.805 -2.285 RESID 6 (K): HA 5.367 5.367 5.218 0.149 RESID 6 (K): C 177.140 177.140 176.365 0.775 RESID 6 (K): CA 54.520 54.520 53.778 0.742 RESID 6 (K): CB 35.050 35.050 34.380 0.670 RESID 6 (K): H 8.820 8.820 9.129 -0.309 RESID 7 (T): N 115.400 115.400 119.038 -3.638 RESID 7 (T): HA 4.970 4.970 4.601 0.369 RESID 7 (T): C 176.910 176.910 176.834 0.076 RESID 7 (T): CA 60.470 60.470 61.003 -0.533 RESID 7 (T): CB 70.630 70.630 70.030 0.600 RESID 7 (T): H 8.730 8.730 8.898 -0.168 RESID 8 (L): N 121.330 121.330 122.372 -1.042 RESID 8 (L): HA 4.310 4.310 4.389 -0.079 RESID 8 (L): C 178.800 178.800 177.203 1.597 RESID 8 (L): CA 57.580 57.580 57.422 0.159 RESID 8 (L): CB 41.970 41.970 41.109 0.861 RESID 8 (L): H 9.100 9.100 8.473 0.627 RESID 9 (T): N 105.590 105.590 109.255 -3.665 RESID 9 (T): HA 4.428 4.428 4.278 0.150 RESID 9 (T): C 175.520 175.520 175.734 -0.214 RESID 9 (T): CA 61.400 61.400 62.417 -1.017 RESID 9 (T): CB 69.140 69.140 69.408 -0.268 RESID 9 (T): H 7.630 7.630 7.554 0.076 RESID 10 (G): N 108.890 108.890 111.447 -2.557 RESID 10 (G): C 174.070 174.070 173.269 0.801 RESID 10 (G): CA 45.460 45.460 44.689 0.771 RESID 10 (G): H 7.810 7.810 8.353 -0.543 RESID 11 (K): N 121.600 121.600 122.869 -1.269 RESID 11 (K): HA 4.361 4.361 4.392 -0.031 RESID 11 (K): C 175.940 175.940 176.157 -0.217 RESID 11 (K): CA 56.280 56.280 55.720 0.560 RESID 11 (K): CB 33.200 33.200 33.048 0.152 RESID 11 (K): H 7.280 7.280 7.769 -0.489 RESID 12 (T): N 120.440 120.440 121.228 -0.788 RESID 12 (T): HA 5.046 5.046 4.113 0.933 RESID 12 (T): C 174.320 174.320 174.327 -0.007 RESID 12 (T): CA 62.390 62.390 64.227 -1.837 RESID 12 (T): CB 69.910 69.910 69.381 0.529 RESID 12 (T): H 8.650 8.650 8.430 0.220 RESID 13 (I): N 127.110 127.110 125.653 1.457 RESID 13 (I): HA 4.544 4.544 4.585 -0.041 RESID 13 (I): C 175.220 175.220 175.006 0.214 RESID 13 (I): CA 59.980 59.980 60.000 -0.020 RESID 13 (I): CB 40.950 40.950 42.267 -1.317 RESID 13 (I): H 9.450 9.450 8.956 0.494 RESID 14 (T): N 121.520 121.520 123.189 -1.669 RESID 14 (T): HA 4.964 4.964 5.213 -0.249 RESID 14 (T): C 173.790 173.790 174.079 -0.289 RESID 14 (T): CA 61.940 61.940 61.827 0.113 RESID 14 (T): CB 69.650 69.650 69.759 -0.109 RESID 14 (T): H 8.710 8.710 8.364 0.346 RESID 15 (L): N 124.800 124.800 127.416 -2.616 RESID 15 (L): HA 4.780 4.780 4.720 0.060 RESID 15 (L): C 174.670 174.670 175.560 -0.890 RESID 15 (L): CA 52.830 52.830 53.512 -0.682 RESID 15 (L): CB 47.070 47.070 44.911 2.159 RESID 15 (L): H 8.710 8.710 8.831 -0.121 RESID 16 (E): N 122.160 122.160 124.021 -1.861 RESID 16 (E): HA 4.917 4.917 4.828 0.089 RESID 16 (E): C 175.860 175.860 175.799 0.061 RESID 16 (E): CA 54.820 54.820 55.895 -1.075 RESID 16 (E): CB 29.450 29.450 30.084 -0.634 RESID 16 (E): H 8.140 8.140 8.685 -0.545 RESID 17 (V): N 117.210 117.210 118.406 -1.196 RESID 17 (V): HA 4.714 4.714 4.713 0.001 RESID 17 (V): C 174.160 174.160 174.738 -0.578 RESID 17 (V): CA 58.430 58.430 58.503 -0.073 RESID 17 (V): CB 36.400 36.400 35.032 1.368 RESID 17 (V): H 8.900 8.900 8.940 -0.040 RESID 18 (E): N 118.990 118.990 120.311 -1.321 RESID 18 (E): HA 5.079 5.079 4.878 0.202 RESID 18 (E): C 176.160 176.160 175.329 0.831 RESID 18 (E): CA 52.720 52.720 52.529 0.191 RESID 18 (E): CB 30.310 30.310 30.041 0.269 RESID 18 (E): H 8.640 8.640 8.297 0.343 RESID 19 (P): HA 4.141 4.141 4.310 -0.169 RESID 19 (P): C 175.310 175.310 177.780 -2.470 RESID 19 (P): CA 65.470 65.470 65.201 0.269 RESID 19 (P): CB 31.950 31.950 31.971 -0.021 RESID 20 (S): N 103.400 103.400 110.847 -7.447 RESID 20 (S): HA 4.370 4.370 4.302 0.068 RESID 20 (S): C 174.660 174.660 174.540 0.120 RESID 20 (S): CA 57.400 57.400 60.078 -2.678 RESID 20 (S): CB 63.370 63.370 62.898 0.472 RESID 20 (S): H 7.040 7.040 7.988 -0.948 RESID 21 (D): N 123.480 123.480 122.547 0.933 RESID 21 (D): HA 4.695 4.695 4.721 -0.026 RESID 21 (D): C 176.360 176.360 175.509 0.851 RESID 21 (D): CA 55.700 55.700 54.954 0.746 RESID 21 (D): CB 40.800 40.800 42.031 -1.231 RESID 21 (D): H 8.030 8.030 7.618 0.412 RESID 22 (T): N 108.800 108.800 112.325 -3.525 RESID 22 (T): HA 4.920 4.920 4.533 0.387 RESID 22 (T): C 176.750 176.750 175.620 1.130 RESID 22 (T): CA 59.690 59.690 60.882 -1.192 RESID 22 (T): CB 71.200 71.200 70.936 0.264 RESID 22 (T): H 7.900 7.900 8.123 -0.223 RESID 23 (I): N 121.190 121.190 122.047 -0.857 RESID 23 (I): HA 3.657 3.657 3.796 -0.139 RESID 23 (I): C 179.040 179.040 177.765 1.275 RESID 23 (I): CA 62.260 62.260 61.377 0.883 RESID 23 (I): CB 34.350 34.350 36.360 -2.010 RESID 23 (I): H 8.560 8.560 8.958 -0.398 RESID 24 (E): N 120.830 120.830 120.222 0.608 RESID 24 (E): HA 3.917 3.917 3.824 0.093 RESID 24 (E): C 178.640 178.640 178.653 -0.013 RESID 24 (E): CA 60.220 60.220 60.154 0.066 RESID 24 (E): CB 28.280 28.280 29.413 -1.133 RESID 24 (E): H 9.760 9.760 8.753 1.007 RESID 25 (N): N 120.570 120.570 117.722 2.848 RESID 25 (N): HA 4.525 4.525 4.520 0.005 RESID 25 (N): C 178.380 178.380 177.938 0.442 RESID 25 (N): CA 56.060 56.060 55.868 0.192 RESID 25 (N): CB 38.450 38.450 38.087 0.363 RESID 25 (N): H 7.920 7.920 7.530 0.390 RESID 26 (V): N 121.710 121.710 119.827 1.883 RESID 26 (V): HA 3.397 3.397 3.618 -0.221 RESID 26 (V): C 177.950 177.950 178.069 -0.119 RESID 26 (V): CA 67.660 67.660 66.010 1.650 RESID 26 (V): CB 30.840 30.840 30.783 0.057 RESID 26 (V): H 8.070 8.070 7.714 0.356 RESID 27 (K): N 118.860 118.860 119.863 -1.003 RESID 27 (K): HA 4.580 4.580 4.046 0.534 RESID 27 (K): C 180.550 180.550 179.016 1.534 RESID 27 (K): CA 59.250 59.250 59.802 -0.552 RESID 27 (K): CB 33.730 33.730 32.196 1.534 RESID 27 (K): H 8.560 8.560 8.206 0.354 RESID 28 (A): N 123.440 123.440 122.404 1.036 RESID 28 (A): HA 4.160 4.160 4.005 0.155 RESID 28 (A): C 180.300 180.300 179.117 1.183 RESID 28 (A): CA 55.370 55.370 55.435 -0.065 RESID 28 (A): CB 17.710 17.710 18.336 -0.626 RESID 28 (A): H 8.060 8.060 8.004 0.056 RESID 29 (K): N 119.940 119.940 118.207 1.733 RESID 29 (K): HA 4.207 4.207 4.113 0.094 RESID 29 (K): C 180.320 180.320 178.742 1.578 RESID 29 (K): CA 59.650 59.650 58.949 0.702 RESID 29 (K): CB 33.290 33.290 32.300 0.990 RESID 29 (K): H 7.850 7.850 7.490 0.360 RESID 30 (I): N 121.080 121.080 120.660 0.420 RESID 30 (I): HA 3.507 3.507 3.743 -0.236 RESID 30 (I): C 178.310 178.310 177.002 1.308 RESID 30 (I): CA 66.150 66.150 65.027 1.123 RESID 30 (I): CB 36.800 36.800 37.946 -1.146 RESID 30 (I): H 8.280 8.280 7.788 0.492 RESID 31 (Q): N 123.490 123.490 120.665 2.825 RESID 31 (Q): HA 3.829 3.829 3.851 -0.022 RESID 31 (Q): C 178.890 178.890 178.367 0.523 RESID 31 (Q): CA 60.000 60.000 59.435 0.565 RESID 31 (Q): CB 27.720 27.720 28.467 -0.747 RESID 31 (Q): H 8.580 8.580 8.583 -0.003 RESID 32 (D): N 119.360 119.360 118.873 0.487 RESID 32 (D): HA 4.354 4.354 4.419 -0.065 RESID 32 (D): C 177.250 177.250 177.669 -0.419 RESID 32 (D): CA 57.190 57.190 56.612 0.578 RESID 32 (D): CB 40.580 40.580 40.770 -0.190 RESID 32 (D): H 8.010 8.010 8.329 -0.319 RESID 33 (K): N 115.130 115.130 116.242 -1.112 RESID 33 (K): HA 4.337 4.337 4.480 -0.143 RESID 33 (K): C 177.870 177.870 177.656 0.214 RESID 33 (K): CA 58.050 58.050 56.985 1.065 RESID 33 (K): CB 34.170 34.170 34.902 -0.732 RESID 33 (K): H 7.430 7.430 7.536 -0.106 RESID 34 (E): N 113.870 113.870 116.487 -2.617 RESID 34 (E): HA 4.625 4.625 4.448 0.177 RESID 34 (E): C 177.840 177.840 177.469 0.371 RESID 34 (E): CA 55.170 55.170 55.758 -0.588 RESID 34 (E): CB 32.660 32.660 30.747 1.913 RESID 34 (E): H 8.740 8.740 8.259 0.481 RESID 35 (G): N 108.650 108.650 109.757 -1.107 RESID 35 (G): C 173.960 173.960 174.324 -0.364 RESID 35 (G): CA 46.080 46.080 45.977 0.103 RESID 35 (G): H 8.530 8.530 8.352 0.178 RESID 36 (I): N 119.880 119.880 122.133 -2.253 RESID 36 (I): HA 4.445 4.445 4.269 0.176 RESID 36 (I): C 173.590 173.590 174.549 -0.959 RESID 36 (I): CA 57.750 57.750 58.058 -0.308 RESID 36 (I): CB 40.580 40.580 38.430 2.150 RESID 36 (I): H 6.150 6.150 7.570 -1.420 RESID 37 (P): HA 4.634 4.634 5.073 -0.439 RESID 37 (P): C 176.940 176.940 175.938 1.002 RESID 37 (P): CA 61.660 61.660 60.688 0.973 RESID 37 (P): CB 31.850 31.850 31.598 0.252 RESID 38 (P): HA 4.117 4.117 4.269 -0.152 RESID 38 (P): C 178.320 178.320 177.278 1.042 RESID 38 (P): CA 66.260 66.260 64.858 1.402 RESID 38 (P): CB 32.890 32.890 31.742 1.148 RESID 39 (D): N 113.380 113.380 117.236 -3.856 RESID 39 (D): HA 4.430 4.430 4.229 0.201 RESID 39 (D): C 177.090 177.090 178.070 -0.980 RESID 39 (D): CA 55.640 55.640 57.196 -1.556 RESID 39 (D): CB 39.540 39.540 40.578 -1.038 RESID 39 (D): H 8.550 8.550 8.375 0.175 RESID 40 (Q): N 116.780 116.780 117.138 -0.358 RESID 40 (Q): HA 4.464 4.464 4.264 0.200 RESID 40 (Q): C 175.380 175.380 176.466 -1.086 RESID 40 (Q): CA 55.640 55.640 56.844 -1.204 RESID 40 (Q): CB 30.140 30.140 29.450 0.690 RESID 40 (Q): H 7.820 7.820 8.348 -0.528 RESID 41 (Q): N 117.720 117.720 117.891 -0.171 RESID 41 (Q): HA 4.244 4.244 4.753 -0.509 RESID 41 (Q): C 176.300 176.300 175.329 0.971 RESID 41 (Q): CA 56.470 56.470 55.221 1.249 RESID 41 (Q): CB 31.650 31.650 29.618 2.032 RESID 41 (Q): H 7.480 7.480 7.390 0.090 RESID 42 (R): N 122.680 122.680 122.583 0.097 RESID 42 (R): HA 4.500 4.500 4.623 -0.123 RESID 42 (R): C 174.050 174.050 174.952 -0.902 RESID 42 (R): CA 55.050 55.050 54.979 0.071 RESID 42 (R): CB 31.750 31.750 33.377 -1.627 RESID 42 (R): H 8.530 8.530 9.181 -0.651 RESID 43 (L): N 124.040 124.040 123.064 0.976 RESID 43 (L): C 175.290 175.290 175.699 -0.409 RESID 43 (L): CA 52.980 52.980 53.784 -0.804 RESID 43 (L): CB 45.790 45.790 44.456 1.334 RESID 43 (L): H 8.820 8.820 8.748 0.072 RESID 44 (I): N 121.920 121.920 122.448 -0.528 RESID 44 (I): HA 4.992 4.992 5.037 -0.045 RESID 44 (I): C 176.060 176.060 174.340 1.720 RESID 44 (I): CA 58.980 58.980 60.053 -1.073 RESID 44 (I): CB 41.420 41.420 41.052 0.368 RESID 44 (I): H 9.030 9.030 8.446 0.584 RESID 45 (F): N 125.390 125.390 128.023 -2.633 RESID 45 (F): HA 5.045 5.045 5.083 -0.038 RESID 45 (F): C 174.470 174.470 174.835 -0.365 RESID 45 (F): CA 57.020 57.020 55.617 1.403 RESID 45 (F): CB 43.760 43.760 42.387 1.373 RESID 45 (F): H 8.830 8.830 8.908 -0.078 RESID 46 (A): N 132.200 132.200 130.179 2.021 RESID 46 (A): HA 3.690 3.690 3.709 -0.019 RESID 46 (A): C 177.290 177.290 177.181 0.109 RESID 46 (A): CA 52.540 52.540 52.615 -0.075 RESID 46 (A): CB 16.570 16.570 16.226 0.344 RESID 46 (A): H 8.810 8.810 8.906 -0.096 RESID 47 (G): N 102.340 102.340 102.959 -0.619 RESID 47 (G): C 173.810 173.810 174.139 -0.329 RESID 47 (G): CA 45.350 45.350 45.019 0.331 RESID 47 (G): H 8.130 8.130 8.477 -0.347 RESID 48 (K): N 121.570 121.570 122.295 -0.725 RESID 48 (K): HA 4.622 4.622 4.537 0.085 RESID 48 (K): C 174.700 174.700 175.300 -0.600 RESID 48 (K): CA 54.550 54.550 54.940 -0.390 RESID 48 (K): CB 34.530 34.530 33.695 0.835 RESID 48 (K): H 7.980 7.980 7.460 0.520 RESID 49 (Q): N 122.410 122.410 125.826 -3.416 RESID 49 (Q): HA 4.560 4.560 4.466 0.094 RESID 49 (Q): C 175.670 175.670 175.518 0.152 RESID 49 (Q): CA 55.740 55.740 56.011 -0.271 RESID 49 (Q): CB 29.000 29.000 29.446 -0.446 RESID 49 (Q): H 8.600 8.600 8.712 -0.112 RESID 50 (L): N 125.520 125.520 127.872 -2.352 RESID 50 (L): HA 4.090 4.090 4.210 -0.120 RESID 50 (L): C 176.660 176.660 175.373 1.287 RESID 50 (L): CA 54.240 54.240 54.085 0.155 RESID 50 (L): CB 41.570 41.570 42.634 -1.064 RESID 50 (L): H 8.530 8.530 8.529 0.001 RESID 51 (E): N 122.940 122.940 121.026 1.914 RESID 51 (E): HA 4.488 4.488 4.566 -0.078 RESID 51 (E): C 175.870 175.870 176.529 -0.659 RESID 51 (E): CA 55.960 55.960 54.885 1.075 RESID 51 (E): CB 31.570 31.570 32.805 -1.235 RESID 51 (E): H 8.400 8.400 8.199 0.201 RESID 52 (D): N 120.030 120.030 125.930 -5.900 RESID 52 (D): HA 4.359 4.359 4.572 -0.213 RESID 52 (D): C 177.330 177.330 177.826 -0.496 RESID 52 (D): CA 56.960 56.960 57.307 -0.347 RESID 52 (D): CB 40.850 40.850 41.018 -0.168 RESID 52 (D): H 8.160 8.160 8.839 -0.679 RESID 53 (G): N 106.660 106.660 106.897 -0.237 RESID 53 (G): C 174.870 174.870 174.689 0.181 RESID 53 (G): CA 45.170 45.170 45.324 -0.154 RESID 53 (G): H 9.390 9.390 8.377 1.013 RESID 54 (R): N 119.050 119.050 121.356 -2.306 RESID 54 (R): HA 4.695 4.695 4.493 0.202 RESID 54 (R): C 175.350 175.350 175.827 -0.477 RESID 54 (R): CA 54.390 54.390 55.294 -0.904 RESID 54 (R): CB 32.650 32.650 31.112 1.538 RESID 54 (R): H 7.460 7.460 7.472 -0.012 RESID 55 (T): N 108.400 108.400 115.238 -6.838 RESID 55 (T): HA 5.240 5.240 5.082 0.158 RESID 55 (T): C 176.560 176.560 176.351 0.209 RESID 55 (T): CA 59.690 59.690 60.394 -0.704 RESID 55 (T): CB 72.260 72.260 70.996 1.264 RESID 55 (T): H 8.730 8.730 9.020 -0.290 RESID 56 (L): N 117.920 117.920 122.021 -4.101 RESID 56 (L): HA 4.060 4.060 3.955 0.105 RESID 56 (L): C 180.810 180.810 179.051 1.759 RESID 56 (L): CA 58.710 58.710 58.441 0.269 RESID 56 (L): CB 40.370 40.370 39.956 0.414 RESID 56 (L): H 8.140 8.140 8.290 -0.150 RESID 57 (S): N 113.330 113.330 115.081 -1.751 RESID 57 (S): HA 4.370 4.370 4.158 0.212 RESID 57 (S): C 178.310 178.310 176.895 1.415 RESID 57 (S): CA 61.080 61.080 61.690 -0.610 RESID 57 (S): CB 62.530 62.530 62.687 -0.157 RESID 57 (S): H 8.470 8.470 7.883 0.587 RESID 58 (D): N 124.190 124.190 123.466 0.724 RESID 58 (D): HA 4.296 4.296 4.230 0.066 RESID 58 (D): C 177.400 177.400 177.921 -0.521 RESID 58 (D): CA 57.180 57.180 57.241 -0.061 RESID 58 (D): CB 40.100 40.100 40.249 -0.149 RESID 58 (D): H 7.930 7.930 7.729 0.201 RESID 59 (Y): N 115.510 115.510 114.561 0.949 RESID 59 (Y): HA 4.670 4.670 4.664 0.006 RESID 59 (Y): C 174.700 174.700 175.412 -0.712 RESID 59 (Y): CA 58.250 58.250 57.433 0.817 RESID 59 (Y): CB 40.070 40.070 39.015 1.055 RESID 59 (Y): H 7.250 7.250 7.460 -0.210 RESID 60 (N): N 115.900 115.900 117.428 -1.528 RESID 60 (N): HA 4.355 4.355 4.419 -0.064 RESID 60 (N): C 174.340 174.340 174.147 0.193 RESID 60 (N): CA 54.120 54.120 54.017 0.103 RESID 60 (N): CB 37.410 37.410 37.121 0.289 RESID 60 (N): H 8.150 8.150 7.686 0.464 RESID 61 (I): N 118.600 118.600 119.994 -1.394 RESID 61 (I): HA 3.393 3.393 3.691 -0.298 RESID 61 (I): C 174.610 174.610 175.435 -0.825 RESID 61 (I): CA 62.420 62.420 61.977 0.443 RESID 61 (I): CB 36.740 36.740 37.059 -0.319 RESID 61 (I): H 7.250 7.250 8.351 -1.101 RESID 62 (Q): N 124.740 124.740 125.285 -0.545 RESID 62 (Q): HA 4.506 4.506 4.725 -0.219 RESID 62 (Q): C 175.970 175.970 175.979 -0.009 RESID 62 (Q): CA 53.660 53.660 53.475 0.185 RESID 62 (Q): CB 31.650 31.650 31.872 -0.222 RESID 62 (Q): H 7.610 7.610 8.156 -0.546 RESID 63 (K): N 120.300 120.300 120.484 -0.184 RESID 63 (K): HA 4.001 4.001 4.096 -0.095 RESID 63 (K): C 175.810 175.810 176.759 -0.949 RESID 63 (K): CA 57.790 57.790 57.547 0.243 RESID 63 (K): CB 32.650 32.650 32.151 0.499 RESID 63 (K): H 8.490 8.490 8.577 -0.087 RESID 64 (E): N 113.950 113.950 118.399 -4.449 RESID 64 (E): HA 3.465 3.465 3.549 -0.084 RESID 64 (E): C 175.250 175.250 175.584 -0.334 RESID 64 (E): CA 57.890 57.890 57.873 0.017 RESID 64 (E): CB 25.900 25.900 28.695 -2.795 RESID 64 (E): H 9.280 9.280 8.482 0.798 RESID 65 (S): N 114.730 114.730 116.260 -1.530 RESID 65 (S): HA 4.640 4.640 4.409 0.231 RESID 65 (S): C 172.160 172.160 174.487 -2.327 RESID 65 (S): CA 60.890 60.890 59.543 1.347 RESID 65 (S): CB 64.910 64.910 63.106 1.804 RESID 65 (S): H 7.670 7.670 7.491 0.179 RESID 66 (T): N 117.110 117.110 121.766 -4.656 RESID 66 (T): HA 5.270 5.270 4.833 0.437 RESID 66 (T): C 173.950 173.950 174.738 -0.788 RESID 66 (T): CA 62.340 62.340 63.900 -1.560 RESID 66 (T): CB 70.080 70.080 69.471 0.609 RESID 66 (T): H 8.730 8.730 8.211 0.519 RESID 67 (L): N 127.110 127.110 125.536 1.574 RESID 67 (L): HA 5.060 5.060 5.003 0.057 RESID 67 (L): C 175.770 175.770 174.951 0.819 RESID 67 (L): CA 53.900 53.900 54.243 -0.343 RESID 67 (L): CB 44.260 44.260 45.674 -1.414 RESID 67 (L): H 9.410 9.410 9.001 0.409 RESID 68 (H): N 118.380 118.380 121.825 -3.445 RESID 68 (H): HA 5.240 5.240 5.330 -0.090 RESID 68 (H): C 173.150 173.150 173.977 -0.827 RESID 68 (H): CA 55.000 55.000 53.930 1.070 RESID 68 (H): CB 30.530 30.530 31.467 -0.937 RESID 68 (H): H 9.230 9.230 9.222 0.008 RESID 69 (L): N 124.460 124.460 130.384 -5.924 RESID 69 (L): HA 5.190 5.190 4.923 0.267 RESID 69 (L): C 175.270 175.270 174.598 0.672 RESID 69 (L): CA 53.890 53.890 54.257 -0.367 RESID 69 (L): CB 44.380 44.380 43.863 0.517 RESID 69 (L): H 8.340 8.340 8.524 -0.184 RESID 70 (V): N 126.940 126.940 128.127 -1.187 RESID 70 (V): HA 4.350 4.350 4.239 0.111 RESID 70 (V): C 174.000 174.000 174.086 -0.086 RESID 70 (V): CA 60.800 60.800 61.078 -0.279 RESID 70 (V): CB 34.910 34.910 33.519 1.391 RESID 70 (V): H 9.200 9.200 8.971 0.229 RESID 71 (L): N 123.130 123.130 129.468 -6.338 RESID 71 (L): HA 5.060 5.060 5.126 -0.066 RESID 71 (L): C 177.830 177.830 176.350 1.480 RESID 71 (L): CA 53.940 53.940 54.327 -0.387 RESID 71 (L): CB 42.850 42.850 43.526 -0.676 RESID 71 (L): H 8.120 8.120 8.603 -0.483 RESID 72 (R): N 123.490 123.490 124.691 -1.201 RESID 72 (R): HA 4.301 4.301 4.696 -0.395 RESID 72 (R): C 175.350 175.350 174.915 0.435 RESID 72 (R): CA 55.610 55.610 55.383 0.227 RESID 72 (R): CB 31.350 31.350 31.168 0.182 RESID 72 (R): H 8.580 8.580 8.511 0.069 N HA C CA CB H RESID 3 (I): 0.534 0.037 -0.995 -0.151 0.839 -0.462 RESID 4 (F): -3.920 0.199 -0.046 0.072 0.734 0.893 RESID 5 (V): -4.032 -0.049 -0.151 -0.885 1.341 0.091 RESID 6 (K): -2.285 0.149 0.775 0.742 0.670 -0.309 RESID 7 (T): -3.638 0.369 0.076 -0.533 0.600 -0.168 RESID 8 (L): -1.042 -0.079 1.597 0.159 0.861 0.627 RESID 9 (T): -3.665 0.150 -0.214 -1.017 -0.268 0.076 RESID 10 (G): -2.557 ----- 0.801 0.771 ----- -0.543 RESID 11 (K): -1.269 -0.031 -0.217 0.560 0.152 -0.489 RESID 12 (T): -0.788 0.933 -0.007 -1.837 0.529 0.220 RESID 13 (I): 1.457 -0.041 0.214 -0.020 -1.317 0.494 RESID 14 (T): -1.669 -0.249 -0.289 0.113 -0.109 0.346 RESID 15 (L): -2.616 0.060 -0.890 -0.682 2.159 -0.121 RESID 16 (E): -1.861 0.089 0.061 -1.075 -0.634 -0.545 RESID 17 (V): -1.196 0.001 -0.578 -0.073 1.368 -0.040 RESID 18 (E): -1.321 0.202 0.831 0.191 0.269 0.343 RESID 19 (P): ----- -0.169 -2.470 0.269 -0.021 ----- RESID 20 (S): -7.447 0.068 0.120 -2.678 0.472 -0.948 RESID 21 (D): 0.933 -0.026 0.851 0.746 -1.231 0.412 RESID 22 (T): -3.525 0.387 1.130 -1.192 0.264 -0.223 RESID 23 (I): -0.857 -0.139 1.275 0.883 -2.010 -0.398 RESID 24 (E): 0.608 0.093 -0.013 0.066 -1.133 1.007 RESID 25 (N): 2.848 0.005 0.442 0.192 0.363 0.390 RESID 26 (V): 1.883 -0.221 -0.119 1.650 0.057 0.356 RESID 27 (K): -1.003 0.534 1.534 -0.552 1.534 0.354 RESID 28 (A): 1.036 0.155 1.183 -0.065 -0.626 0.056 RESID 29 (K): 1.733 0.094 1.578 0.702 0.990 0.360 RESID 30 (I): 0.420 -0.236 1.308 1.123 -1.146 0.492 RESID 31 (Q): 2.825 -0.022 0.523 0.565 -0.747 -0.003 RESID 32 (D): 0.487 -0.065 -0.419 0.578 -0.190 -0.319 RESID 33 (K): -1.112 -0.143 0.214 1.065 -0.732 -0.106 RESID 34 (E): -2.617 0.177 0.371 -0.588 1.913 0.481 RESID 35 (G): -1.107 ----- -0.364 0.103 ----- 0.178 RESID 36 (I): -2.253 0.176 -0.959 -0.308 2.150 -1.420 RESID 37 (P): ----- -0.439 1.002 0.973 0.252 ----- RESID 38 (P): ----- -0.152 1.042 1.402 1.148 ----- RESID 39 (D): -3.856 0.201 -0.980 -1.556 -1.038 0.175 RESID 40 (Q): -0.358 0.200 -1.086 -1.204 0.690 -0.528 RESID 41 (Q): -0.171 -0.509 0.971 1.249 2.032 0.090 RESID 42 (R): 0.097 -0.123 -0.902 0.071 -1.627 -0.651 RESID 43 (L): 0.976 ----- -0.409 -0.804 1.334 0.072 RESID 44 (I): -0.528 -0.045 1.720 -1.073 0.368 0.584 RESID 45 (F): -2.633 -0.038 -0.365 1.403 1.373 -0.078 RESID 46 (A): 2.021 -0.019 0.109 -0.075 0.344 -0.096 RESID 47 (G): -0.619 ----- -0.329 0.331 ----- -0.347 RESID 48 (K): -0.725 0.085 -0.600 -0.390 0.835 0.520 RESID 49 (Q): -3.416 0.094 0.152 -0.271 -0.446 -0.112 RESID 50 (L): -2.352 -0.120 1.287 0.155 -1.064 0.001 RESID 51 (E): 1.914 -0.078 -0.659 1.075 -1.235 0.201 RESID 52 (D): -5.900 -0.213 -0.496 -0.347 -0.168 -0.679 RESID 53 (G): -0.237 ----- 0.181 -0.154 ----- 1.013 RESID 54 (R): -2.306 0.202 -0.477 -0.904 1.538 -0.012 RESID 55 (T): -6.838 0.158 0.209 -0.704 1.264 -0.290 RESID 56 (L): -4.101 0.105 1.759 0.269 0.414 -0.150 RESID 57 (S): -1.751 0.212 1.415 -0.610 -0.157 0.587 RESID 58 (D): 0.724 0.066 -0.521 -0.061 -0.149 0.201 RESID 59 (Y): 0.949 0.006 -0.712 0.817 1.055 -0.210 RESID 60 (N): -1.528 -0.064 0.193 0.103 0.289 0.464 RESID 61 (I): -1.394 -0.298 -0.825 0.443 -0.319 -1.101 RESID 62 (Q): -0.545 -0.219 -0.009 0.185 -0.222 -0.546 RESID 63 (K): -0.184 -0.095 -0.949 0.243 0.499 -0.087 RESID 64 (E): -4.449 -0.084 -0.334 0.017 -2.795 0.798 RESID 65 (S): -1.530 0.231 -2.327 1.347 1.804 0.179 RESID 66 (T): -4.656 0.437 -0.788 -1.560 0.609 0.519 RESID 67 (L): 1.574 0.057 0.819 -0.343 -1.414 0.409 RESID 68 (H): -3.445 -0.090 -0.827 1.070 -0.937 0.008 RESID 69 (L): -5.924 0.267 0.672 -0.367 0.517 -0.184 RESID 70 (V): -1.187 0.111 -0.086 -0.279 1.391 0.229 RESID 71 (L): -6.338 -0.066 1.480 -0.387 -0.676 -0.483 RESID 72 (R): -1.201 -0.395 0.435 0.227 0.182 0.069 DATA CS_STAT_INFO N RMS: 2.739 ppm Count: 68 Average Difference: 1.378 +/- 2.385 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 74 Average Difference: -0.054 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.896 ppm Count: 71 Average Difference: -0.105 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 0.826 ppm Count: 71 Average Difference: 0.005 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 1.061 ppm Count: 67 Average Difference: -0.188 +/- 1.053 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 68 Average Difference: -0.031 +/- 0.477 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.162 4.058 RESID 2 (Q): HA 5.249 5.249 5.488 -0.239 RESID 2 (Q): C 175.920 175.920 175.016 0.904 RESID 2 (Q): CA 55.080 55.080 54.168 0.912 RESID 2 (Q): CB 30.760 30.760 32.283 -1.523 RESID 2 (Q): H 8.900 8.900 8.299 0.601 RESID 3 (I): N 115.340 115.340 115.534 -0.194 RESID 3 (I): HA 4.213 4.213 4.131 0.082 RESID 3 (I): C 172.450 172.450 173.910 -1.460 RESID 3 (I): CA 59.570 59.570 59.663 -0.093 RESID 3 (I): CB 42.210 42.210 40.727 1.484 RESID 3 (I): H 8.320 8.320 8.404 -0.084 RESID 4 (F): N 118.110 118.110 118.201 -0.091 RESID 4 (F): HA 5.630 5.630 5.527 0.103 RESID 4 (F): C 175.320 175.320 175.471 -0.151 RESID 4 (F): CA 55.210 55.210 55.533 -0.323 RESID 4 (F): CB 41.480 41.480 41.406 0.074 RESID 4 (F): H 8.610 8.610 7.778 0.832 RESID 5 (V): N 121.000 121.000 124.063 -3.063 RESID 5 (V): HA 4.725 4.725 4.473 0.252 RESID 5 (V): C 174.870 174.870 175.438 -0.568 RESID 5 (V): CA 60.620 60.620 61.507 -0.887 RESID 5 (V): CB 34.230 34.230 32.648 1.581 RESID 5 (V): H 9.300 9.300 8.560 0.740 RESID 6 (K): N 127.520 127.520 127.707 -0.187 RESID 6 (K): HA 5.367 5.367 5.346 0.021 RESID 6 (K): C 177.140 177.140 176.763 0.377 RESID 6 (K): CA 54.520 54.520 54.495 0.025 RESID 6 (K): CB 35.050 35.050 34.423 0.627 RESID 6 (K): H 8.820 8.820 9.000 -0.180 RESID 7 (T): N 115.400 115.400 114.373 1.027 RESID 7 (T): HA 4.970 4.970 4.677 0.293 RESID 7 (T): C 176.910 176.910 176.941 -0.031 RESID 7 (T): CA 60.470 60.470 59.794 0.676 RESID 7 (T): CB 70.630 70.630 70.689 -0.059 RESID 7 (T): H 8.730 8.730 8.099 0.631 RESID 8 (L): N 121.330 121.330 121.535 -0.205 RESID 8 (L): HA 4.310 4.310 4.111 0.199 RESID 8 (L): C 178.800 178.800 177.901 0.899 RESID 8 (L): CA 57.580 57.580 57.713 -0.133 RESID 8 (L): CB 41.970 41.970 41.766 0.205 RESID 8 (L): H 9.100 9.100 8.934 0.166 RESID 9 (T): N 105.590 105.590 108.663 -3.073 RESID 9 (T): HA 4.428 4.428 4.306 0.122 RESID 9 (T): C 175.520 175.520 175.468 0.052 RESID 9 (T): CA 61.400 61.400 62.085 -0.685 RESID 9 (T): CB 69.140 69.140 68.910 0.230 RESID 9 (T): H 7.630 7.630 7.643 -0.013 RESID 10 (G): N 108.890 108.890 110.979 -2.089 RESID 10 (G): C 174.070 174.070 173.819 0.251 RESID 10 (G): CA 45.460 45.460 45.040 0.420 RESID 10 (G): H 7.810 7.810 8.041 -0.231 RESID 11 (K): N 121.600 121.600 121.256 0.344 RESID 11 (K): HA 4.361 4.361 4.315 0.046 RESID 11 (K): C 175.940 175.940 175.653 0.287 RESID 11 (K): CA 56.280 56.280 56.576 -0.296 RESID 11 (K): CB 33.200 33.200 33.255 -0.055 RESID 11 (K): H 7.280 7.280 7.837 -0.557 RESID 12 (T): N 120.440 120.440 120.435 0.005 RESID 12 (T): HA 5.046 5.046 4.788 0.258 RESID 12 (T): C 174.320 174.320 174.286 0.034 RESID 12 (T): CA 62.390 62.390 62.141 0.249 RESID 12 (T): CB 69.910 69.910 69.853 0.057 RESID 12 (T): H 8.650 8.650 8.309 0.341 RESID 13 (I): N 127.110 127.110 127.701 -0.591 RESID 13 (I): HA 4.544 4.544 4.360 0.184 RESID 13 (I): C 175.220 175.220 174.474 0.746 RESID 13 (I): CA 59.980 59.980 60.571 -0.591 RESID 13 (I): CB 40.950 40.950 41.145 -0.195 RESID 13 (I): H 9.450 9.450 8.901 0.549 RESID 14 (T): N 121.520 121.520 123.531 -2.011 RESID 14 (T): HA 4.964 4.964 4.707 0.257 RESID 14 (T): C 173.790 173.790 173.628 0.162 RESID 14 (T): CA 61.940 61.940 62.783 -0.843 RESID 14 (T): CB 69.650 69.650 69.306 0.344 RESID 14 (T): H 8.710 8.710 8.556 0.154 RESID 15 (L): N 124.800 124.800 128.014 -3.214 RESID 15 (L): HA 4.780 4.780 4.784 -0.004 RESID 15 (L): C 174.670 174.670 175.358 -0.688 RESID 15 (L): CA 52.830 52.830 53.601 -0.771 RESID 15 (L): CB 47.070 47.070 43.840 3.230 RESID 15 (L): H 8.710 8.710 8.532 0.178 RESID 16 (E): N 122.160 122.160 124.563 -2.403 RESID 16 (E): HA 4.917 4.917 4.985 -0.068 RESID 16 (E): C 175.860 175.860 175.554 0.306 RESID 16 (E): CA 54.820 54.820 54.089 0.731 RESID 16 (E): CB 29.450 29.450 29.425 0.024 RESID 16 (E): H 8.140 8.140 8.772 -0.632 RESID 17 (V): N 117.210 117.210 118.459 -1.249 RESID 17 (V): HA 4.714 4.714 4.848 -0.134 RESID 17 (V): C 174.160 174.160 174.662 -0.502 RESID 17 (V): CA 58.430 58.430 58.585 -0.155 RESID 17 (V): CB 36.400 36.400 35.638 0.762 RESID 17 (V): H 8.900 8.900 8.735 0.166 RESID 18 (E): N 118.990 118.990 121.064 -2.074 RESID 18 (E): HA 5.079 5.079 4.840 0.239 RESID 18 (E): C 176.160 176.160 174.823 1.337 RESID 18 (E): CA 52.720 52.720 52.674 0.046 RESID 18 (E): CB 30.310 30.310 30.961 -0.651 RESID 18 (E): H 8.640 8.640 8.211 0.429 RESID 19 (P): HA 4.141 4.141 4.361 -0.220 RESID 19 (P): C 175.310 175.310 177.231 -1.921 RESID 19 (P): CA 65.470 65.470 65.129 0.341 RESID 19 (P): CB 31.950 31.950 31.986 -0.036 RESID 20 (S): N 103.400 103.400 109.463 -6.063 RESID 20 (S): HA 4.370 4.370 4.371 -0.001 RESID 20 (S): C 174.660 174.660 174.741 -0.081 RESID 20 (S): CA 57.400 57.400 58.425 -1.025 RESID 20 (S): CB 63.370 63.370 62.931 0.439 RESID 20 (S): H 7.040 7.040 7.909 -0.869 RESID 21 (D): N 123.480 123.480 125.185 -1.705 RESID 21 (D): HA 4.695 4.695 4.724 -0.029 RESID 21 (D): C 176.360 176.360 175.990 0.370 RESID 21 (D): CA 55.700 55.700 55.285 0.416 RESID 21 (D): CB 40.800 40.800 41.487 -0.687 RESID 21 (D): H 8.030 8.030 8.017 0.013 RESID 22 (T): N 108.800 108.800 112.919 -4.119 RESID 22 (T): HA 4.920 4.920 4.617 0.303 RESID 22 (T): C 176.750 176.750 175.968 0.782 RESID 22 (T): CA 59.690 59.690 61.266 -1.576 RESID 22 (T): CB 71.200 71.200 70.490 0.710 RESID 22 (T): H 7.900 7.900 8.125 -0.225 RESID 23 (I): N 121.190 121.190 123.450 -2.260 RESID 23 (I): HA 3.657 3.657 3.682 -0.025 RESID 23 (I): C 179.040 179.040 177.732 1.308 RESID 23 (I): CA 62.260 62.260 63.087 -0.827 RESID 23 (I): CB 34.350 34.350 36.193 -1.843 RESID 23 (I): H 8.560 8.560 9.099 -0.539 RESID 24 (E): N 120.830 120.830 119.825 1.005 RESID 24 (E): HA 3.917 3.917 3.876 0.041 RESID 24 (E): C 178.640 178.640 178.794 -0.154 RESID 24 (E): CA 60.220 60.220 59.978 0.242 RESID 24 (E): CB 28.280 28.280 29.370 -1.090 RESID 24 (E): H 9.760 9.760 8.461 1.299 RESID 25 (N): N 120.570 120.570 117.665 2.905 RESID 25 (N): HA 4.525 4.525 4.519 0.006 RESID 25 (N): C 178.380 178.380 177.867 0.513 RESID 25 (N): CA 56.060 56.060 56.067 -0.007 RESID 25 (N): CB 38.450 38.450 38.914 -0.464 RESID 25 (N): H 7.920 7.920 7.599 0.321 RESID 26 (V): N 121.710 121.710 120.500 1.210 RESID 26 (V): HA 3.397 3.397 3.891 -0.494 RESID 26 (V): C 177.950 177.950 177.637 0.313 RESID 26 (V): CA 67.660 67.660 64.140 3.520 RESID 26 (V): CB 30.840 30.840 31.454 -0.614 RESID 26 (V): H 8.070 8.070 8.028 0.042 RESID 27 (K): N 118.860 118.860 120.567 -1.707 RESID 27 (K): HA 4.580 4.580 4.070 0.510 RESID 27 (K): C 180.550 180.550 178.974 1.576 RESID 27 (K): CA 59.250 59.250 59.649 -0.399 RESID 27 (K): CB 33.730 33.730 32.296 1.434 RESID 27 (K): H 8.560 8.560 8.215 0.345 RESID 28 (A): N 123.440 123.440 122.098 1.342 RESID 28 (A): HA 4.160 4.160 3.991 0.169 RESID 28 (A): C 180.300 180.300 179.106 1.194 RESID 28 (A): CA 55.370 55.370 55.352 0.018 RESID 28 (A): CB 17.710 17.710 18.276 -0.567 RESID 28 (A): H 8.060 8.060 8.164 -0.104 RESID 29 (K): N 119.940 119.940 118.411 1.529 RESID 29 (K): HA 4.207 4.207 4.076 0.131 RESID 29 (K): C 180.320 180.320 178.974 1.346 RESID 29 (K): CA 59.650 59.650 59.215 0.435 RESID 29 (K): CB 33.290 33.290 32.246 1.044 RESID 29 (K): H 7.850 7.850 7.500 0.350 RESID 30 (I): N 121.080 121.080 120.153 0.927 RESID 30 (I): HA 3.507 3.507 3.615 -0.108 RESID 30 (I): C 178.310 178.310 177.554 0.756 RESID 30 (I): CA 66.150 66.150 65.346 0.804 RESID 30 (I): CB 36.800 36.800 37.006 -0.206 RESID 30 (I): H 8.280 8.280 7.544 0.736 RESID 31 (Q): N 123.490 123.490 120.014 3.476 RESID 31 (Q): HA 3.829 3.829 4.123 -0.294 RESID 31 (Q): C 178.890 178.890 178.416 0.474 RESID 31 (Q): CA 60.000 60.000 58.982 1.018 RESID 31 (Q): CB 27.720 27.720 28.484 -0.764 RESID 31 (Q): H 8.580 8.580 7.973 0.607 RESID 32 (D): N 119.360 119.360 120.224 -0.864 RESID 32 (D): HA 4.354 4.354 4.385 -0.030 RESID 32 (D): C 177.250 177.250 178.232 -0.982 RESID 32 (D): CA 57.190 57.190 56.881 0.309 RESID 32 (D): CB 40.580 40.580 40.891 -0.311 RESID 32 (D): H 8.010 8.010 8.238 -0.228 RESID 33 (K): N 115.130 115.130 117.132 -2.002 RESID 33 (K): HA 4.337 4.337 4.325 0.012 RESID 33 (K): C 177.870 177.870 178.359 -0.489 RESID 33 (K): CA 58.050 58.050 58.696 -0.646 RESID 33 (K): CB 34.170 34.170 33.467 0.703 RESID 33 (K): H 7.430 7.430 7.478 -0.048 RESID 34 (E): N 113.870 113.870 115.418 -1.548 RESID 34 (E): HA 4.625 4.625 4.414 0.211 RESID 34 (E): C 177.840 177.840 177.465 0.375 RESID 34 (E): CA 55.170 55.170 56.531 -1.361 RESID 34 (E): CB 32.660 32.660 31.434 1.226 RESID 34 (E): H 8.740 8.740 8.345 0.395 RESID 35 (G): N 108.650 108.650 108.169 0.481 RESID 35 (G): C 173.960 173.960 174.333 -0.373 RESID 35 (G): CA 46.080 46.080 45.367 0.713 RESID 35 (G): H 8.530 8.530 7.918 0.612 RESID 36 (I): N 119.880 119.880 122.069 -2.189 RESID 36 (I): HA 4.445 4.445 4.271 0.174 RESID 36 (I): C 173.590 173.590 174.060 -0.470 RESID 36 (I): CA 57.750 57.750 58.333 -0.583 RESID 36 (I): CB 40.580 40.580 37.929 2.651 RESID 36 (I): H 6.150 6.150 7.746 -1.596 RESID 37 (P): HA 4.634 4.634 4.741 -0.107 RESID 37 (P): C 176.940 176.940 176.277 0.663 RESID 37 (P): CA 61.660 61.660 61.409 0.251 RESID 37 (P): CB 31.850 31.850 31.177 0.673 RESID 38 (P): HA 4.117 4.117 4.159 -0.042 RESID 38 (P): C 178.320 178.320 178.236 0.084 RESID 38 (P): CA 66.260 66.260 66.087 0.173 RESID 38 (P): CB 32.890 32.890 31.884 1.006 RESID 39 (D): N 113.380 113.380 114.061 -0.681 RESID 39 (D): HA 4.430 4.430 4.331 0.099 RESID 39 (D): C 177.090 177.090 177.032 0.058 RESID 39 (D): CA 55.640 55.640 56.143 -0.503 RESID 39 (D): CB 39.540 39.540 40.234 -0.694 RESID 39 (D): H 8.550 8.550 8.751 -0.201 RESID 40 (Q): N 116.780 116.780 115.815 0.965 RESID 40 (Q): HA 4.464 4.464 4.295 0.169 RESID 40 (Q): C 175.380 175.380 176.172 -0.792 RESID 40 (Q): CA 55.640 55.640 57.230 -1.590 RESID 40 (Q): CB 30.140 30.140 29.778 0.362 RESID 40 (Q): H 7.820 7.820 7.479 0.341 RESID 41 (Q): N 117.720 117.720 118.497 -0.777 RESID 41 (Q): HA 4.244 4.244 4.529 -0.285 RESID 41 (Q): C 176.300 176.300 174.722 1.578 RESID 41 (Q): CA 56.470 56.470 55.471 0.999 RESID 41 (Q): CB 31.650 31.650 30.356 1.294 RESID 41 (Q): H 7.480 7.480 7.384 0.096 RESID 42 (R): N 122.680 122.680 124.821 -2.141 RESID 42 (R): HA 4.500 4.500 4.570 -0.070 RESID 42 (R): C 174.050 174.050 174.402 -0.352 RESID 42 (R): CA 55.050 55.050 54.601 0.449 RESID 42 (R): CB 31.750 31.750 31.561 0.189 RESID 42 (R): H 8.530 8.530 8.302 0.228 RESID 43 (L): N 124.040 124.040 127.646 -3.606 RESID 43 (L): C 175.290 175.290 175.816 -0.526 RESID 43 (L): CA 52.980 52.980 54.472 -1.492 RESID 43 (L): CB 45.790 45.790 43.348 2.442 RESID 43 (L): H 8.820 8.820 8.618 0.202 RESID 44 (I): N 121.920 121.920 123.645 -1.725 RESID 44 (I): HA 4.992 4.992 4.780 0.212 RESID 44 (I): C 176.060 176.060 174.237 1.823 RESID 44 (I): CA 58.980 58.980 60.238 -1.258 RESID 44 (I): CB 41.420 41.420 41.880 -0.460 RESID 44 (I): H 9.030 9.030 8.236 0.794 RESID 45 (F): N 125.390 125.390 127.774 -2.384 RESID 45 (F): HA 5.045 5.045 5.182 -0.137 RESID 45 (F): C 174.470 174.470 174.350 0.120 RESID 45 (F): CA 57.020 57.020 56.570 0.450 RESID 45 (F): CB 43.760 43.760 43.167 0.593 RESID 45 (F): H 8.830 8.830 8.823 0.007 RESID 46 (A): N 132.200 132.200 130.032 2.168 RESID 46 (A): HA 3.690 3.690 3.712 -0.022 RESID 46 (A): C 177.290 177.290 178.035 -0.745 RESID 46 (A): CA 52.540 52.540 52.821 -0.281 RESID 46 (A): CB 16.570 16.570 16.428 0.142 RESID 46 (A): H 8.810 8.810 8.925 -0.115 RESID 47 (G): N 102.340 102.340 101.765 0.575 RESID 47 (G): C 173.810 173.810 174.610 -0.800 RESID 47 (G): CA 45.350 45.350 45.324 0.026 RESID 47 (G): H 8.130 8.130 8.691 -0.561 RESID 48 (K): N 121.570 121.570 120.760 0.810 RESID 48 (K): HA 4.622 4.622 4.636 -0.014 RESID 48 (K): C 174.700 174.700 174.776 -0.076 RESID 48 (K): CA 54.550 54.550 54.657 -0.107 RESID 48 (K): CB 34.530 34.530 34.821 -0.291 RESID 48 (K): H 7.980 7.980 7.853 0.127 RESID 49 (Q): N 122.410 122.410 122.931 -0.521 RESID 49 (Q): HA 4.560 4.560 4.655 -0.095 RESID 49 (Q): C 175.670 175.670 175.881 -0.211 RESID 49 (Q): CA 55.740 55.740 55.064 0.676 RESID 49 (Q): CB 29.000 29.000 29.593 -0.593 RESID 49 (Q): H 8.600 8.600 8.609 -0.009 RESID 50 (L): N 125.520 125.520 127.594 -2.074 RESID 50 (L): HA 4.090 4.090 4.176 -0.086 RESID 50 (L): C 176.660 176.660 177.034 -0.374 RESID 50 (L): CA 54.240 54.240 54.844 -0.604 RESID 50 (L): CB 41.570 41.570 41.388 0.182 RESID 50 (L): H 8.530 8.530 8.094 0.436 RESID 51 (E): N 122.940 122.940 124.877 -1.937 RESID 51 (E): HA 4.488 4.488 4.235 0.253 RESID 51 (E): C 175.870 175.870 177.132 -1.262 RESID 51 (E): CA 55.960 55.960 57.209 -1.249 RESID 51 (E): CB 31.570 31.570 30.195 1.375 RESID 51 (E): H 8.400 8.400 8.374 0.026 RESID 52 (D): N 120.030 120.030 125.340 -5.310 RESID 52 (D): HA 4.359 4.359 4.596 -0.237 RESID 52 (D): C 177.330 177.330 177.874 -0.544 RESID 52 (D): CA 56.960 56.960 56.689 0.271 RESID 52 (D): CB 40.850 40.850 41.165 -0.315 RESID 52 (D): H 8.160 8.160 8.880 -0.720 RESID 53 (G): N 106.660 106.660 106.551 0.109 RESID 53 (G): C 174.870 174.870 174.424 0.446 RESID 53 (G): CA 45.170 45.170 44.866 0.304 RESID 53 (G): H 9.390 9.390 8.339 1.051 RESID 54 (R): N 119.050 119.050 120.202 -1.152 RESID 54 (R): HA 4.695 4.695 4.487 0.208 RESID 54 (R): C 175.350 175.350 175.951 -0.601 RESID 54 (R): CA 54.390 54.390 54.884 -0.494 RESID 54 (R): CB 32.650 32.650 31.421 1.229 RESID 54 (R): H 7.460 7.460 7.390 0.070 RESID 55 (T): N 108.400 108.400 112.969 -4.569 RESID 55 (T): HA 5.240 5.240 4.818 0.422 RESID 55 (T): C 176.560 176.560 176.713 -0.153 RESID 55 (T): CA 59.690 59.690 60.991 -1.301 RESID 55 (T): CB 72.260 72.260 70.543 1.717 RESID 55 (T): H 8.730 8.730 8.645 0.085 RESID 56 (L): N 117.920 117.920 122.172 -4.252 RESID 56 (L): HA 4.060 4.060 3.981 0.079 RESID 56 (L): C 180.810 180.810 178.607 2.203 RESID 56 (L): CA 58.710 58.710 58.169 0.541 RESID 56 (L): CB 40.370 40.370 41.194 -0.824 RESID 56 (L): H 8.140 8.140 8.563 -0.423 RESID 57 (S): N 113.330 113.330 114.341 -1.011 RESID 57 (S): HA 4.370 4.370 4.153 0.217 RESID 57 (S): C 178.310 178.310 176.816 1.494 RESID 57 (S): CA 61.080 61.080 61.412 -0.332 RESID 57 (S): CB 62.530 62.530 62.785 -0.255 RESID 57 (S): H 8.470 8.470 7.842 0.628 RESID 58 (D): N 124.190 124.190 122.008 2.182 RESID 58 (D): HA 4.296 4.296 4.271 0.025 RESID 58 (D): C 177.400 177.400 177.193 0.207 RESID 58 (D): CA 57.180 57.180 56.653 0.527 RESID 58 (D): CB 40.100 40.100 40.438 -0.338 RESID 58 (D): H 7.930 7.930 7.682 0.248 RESID 59 (Y): N 115.510 115.510 115.467 0.043 RESID 59 (Y): HA 4.670 4.670 4.685 -0.015 RESID 59 (Y): C 174.700 174.700 174.853 -0.153 RESID 59 (Y): CA 58.250 58.250 56.895 1.355 RESID 59 (Y): CB 40.070 40.070 38.665 1.405 RESID 59 (Y): H 7.250 7.250 7.418 -0.168 RESID 60 (N): N 115.900 115.900 117.237 -1.337 RESID 60 (N): HA 4.355 4.355 4.331 0.024 RESID 60 (N): C 174.340 174.340 174.578 -0.238 RESID 60 (N): CA 54.120 54.120 54.142 -0.022 RESID 60 (N): CB 37.410 37.410 37.917 -0.507 RESID 60 (N): H 8.150 8.150 7.778 0.372 RESID 61 (I): N 118.600 118.600 119.390 -0.790 RESID 61 (I): HA 3.393 3.393 4.007 -0.614 RESID 61 (I): C 174.610 174.610 174.996 -0.386 RESID 61 (I): CA 62.420 62.420 61.315 1.105 RESID 61 (I): CB 36.740 36.740 38.135 -1.395 RESID 61 (I): H 7.250 7.250 7.531 -0.281 RESID 62 (Q): N 124.740 124.740 125.456 -0.716 RESID 62 (Q): HA 4.506 4.506 4.710 -0.204 RESID 62 (Q): C 175.970 175.970 175.398 0.572 RESID 62 (Q): CA 53.660 53.660 53.516 0.144 RESID 62 (Q): CB 31.650 31.650 31.310 0.340 RESID 62 (Q): H 7.610 7.610 7.897 -0.287 RESID 63 (K): N 120.300 120.300 121.346 -1.046 RESID 63 (K): HA 4.001 4.001 3.934 0.067 RESID 63 (K): C 175.810 175.810 176.809 -0.999 RESID 63 (K): CA 57.790 57.790 57.950 -0.161 RESID 63 (K): CB 32.650 32.650 31.066 1.584 RESID 63 (K): H 8.490 8.490 8.545 -0.055 RESID 64 (E): N 113.950 113.950 118.682 -4.732 RESID 64 (E): HA 3.465 3.465 3.273 0.192 RESID 64 (E): C 175.250 175.250 175.512 -0.262 RESID 64 (E): CA 57.890 57.890 57.227 0.663 RESID 64 (E): CB 25.900 25.900 27.287 -1.387 RESID 64 (E): H 9.280 9.280 8.477 0.803 RESID 65 (S): N 114.730 114.730 115.466 -0.736 RESID 65 (S): HA 4.640 4.640 4.412 0.228 RESID 65 (S): C 172.160 172.160 174.461 -2.301 RESID 65 (S): CA 60.890 60.890 60.129 0.761 RESID 65 (S): CB 64.910 64.910 63.639 1.271 RESID 65 (S): H 7.670 7.670 7.535 0.135 RESID 66 (T): N 117.110 117.110 121.875 -4.765 RESID 66 (T): HA 5.270 5.270 4.650 0.620 RESID 66 (T): C 173.950 173.950 174.185 -0.235 RESID 66 (T): CA 62.340 62.340 62.739 -0.399 RESID 66 (T): CB 70.080 70.080 69.580 0.500 RESID 66 (T): H 8.730 8.730 8.235 0.495 RESID 67 (L): N 127.110 127.110 127.112 -0.002 RESID 67 (L): HA 5.060 5.060 4.660 0.400 RESID 67 (L): C 175.770 175.770 175.479 0.291 RESID 67 (L): CA 53.900 53.900 53.625 0.275 RESID 67 (L): CB 44.260 44.260 45.899 -1.639 RESID 67 (L): H 9.410 9.410 8.894 0.516 RESID 68 (H): N 118.380 118.380 117.486 0.894 RESID 68 (H): HA 5.240 5.240 5.519 -0.279 RESID 68 (H): C 173.150 173.150 174.629 -1.479 RESID 68 (H): CA 55.000 55.000 54.967 0.033 RESID 68 (H): CB 30.530 30.530 32.969 -2.439 RESID 68 (H): H 9.230 9.230 8.786 0.444 RESID 69 (L): N 124.460 124.460 121.330 3.130 RESID 69 (L): HA 5.190 5.190 5.073 0.117 RESID 69 (L): C 175.270 175.270 174.338 0.932 RESID 69 (L): CA 53.890 53.890 54.755 -0.866 RESID 69 (L): CB 44.380 44.380 44.935 -0.555 RESID 69 (L): H 8.340 8.340 8.225 0.115 RESID 70 (V): N 126.940 126.940 123.885 3.055 RESID 70 (V): HA 4.350 4.350 4.414 -0.064 RESID 70 (V): C 174.000 174.000 174.869 -0.869 RESID 70 (V): CA 60.800 60.800 60.542 0.258 RESID 70 (V): CB 34.910 34.910 34.153 0.757 RESID 70 (V): H 9.200 9.200 8.393 0.807 RESID 71 (L): N 123.130 123.130 121.126 2.004 RESID 71 (L): HA 5.060 5.060 4.850 0.210 RESID 71 (L): C 177.830 177.830 176.251 1.579 RESID 71 (L): CA 53.940 53.940 53.526 0.414 RESID 71 (L): CB 42.850 42.850 45.189 -2.339 RESID 71 (L): H 8.120 8.120 8.275 -0.155 RESID 72 (R): N 123.490 123.490 122.081 1.409 RESID 72 (R): HA 4.301 4.301 4.706 -0.405 RESID 72 (R): C 175.350 175.350 174.966 0.384 RESID 72 (R): CA 55.610 55.610 54.148 1.462 RESID 72 (R): CB 31.350 31.350 32.454 -1.104 RESID 72 (R): H 8.580 8.580 8.801 -0.221 N HA C CA CB H RESID 3 (I): -0.194 0.082 -1.460 -0.093 1.484 -0.084 RESID 4 (F): -0.091 0.103 -0.151 -0.323 0.074 0.832 RESID 5 (V): -3.063 0.252 -0.568 -0.887 1.581 0.740 RESID 6 (K): -0.187 0.021 0.377 0.025 0.627 -0.180 RESID 7 (T): 1.027 0.293 -0.031 0.676 -0.059 0.631 RESID 8 (L): -0.205 0.199 0.899 -0.133 0.205 0.166 RESID 9 (T): -3.073 0.122 0.052 -0.685 0.230 -0.013 RESID 10 (G): -2.089 ----- 0.251 0.420 ----- -0.231 RESID 11 (K): 0.344 0.046 0.287 -0.296 -0.055 -0.557 RESID 12 (T): 0.005 0.258 0.034 0.249 0.057 0.341 RESID 13 (I): -0.591 0.184 0.746 -0.591 -0.195 0.549 RESID 14 (T): -2.011 0.257 0.162 -0.843 0.344 0.154 RESID 15 (L): -3.214 -0.004 -0.688 -0.771 3.230 0.178 RESID 16 (E): -2.403 -0.068 0.306 0.731 0.024 -0.632 RESID 17 (V): -1.249 -0.134 -0.502 -0.155 0.762 0.166 RESID 18 (E): -2.074 0.239 1.337 0.046 -0.651 0.429 RESID 19 (P): ----- -0.220 -1.921 0.341 -0.036 ----- RESID 20 (S): -6.063 -0.001 -0.081 -1.025 0.439 -0.869 RESID 21 (D): -1.705 -0.029 0.370 0.416 -0.687 0.013 RESID 22 (T): -4.119 0.303 0.782 -1.576 0.710 -0.225 RESID 23 (I): -2.260 -0.025 1.308 -0.827 -1.843 -0.539 RESID 24 (E): 1.005 0.041 -0.154 0.242 -1.090 1.299 RESID 25 (N): 2.905 0.006 0.513 -0.007 -0.464 0.321 RESID 26 (V): 1.210 -0.494 0.313 3.520 -0.614 0.042 RESID 27 (K): -1.707 0.510 1.576 -0.399 1.434 0.345 RESID 28 (A): 1.342 0.169 1.194 0.018 -0.567 -0.104 RESID 29 (K): 1.529 0.131 1.346 0.435 1.044 0.350 RESID 30 (I): 0.927 -0.108 0.756 0.804 -0.206 0.736 RESID 31 (Q): 3.476 -0.294 0.474 1.018 -0.764 0.607 RESID 32 (D): -0.864 -0.030 -0.982 0.309 -0.311 -0.228 RESID 33 (K): -2.002 0.012 -0.489 -0.646 0.703 -0.048 RESID 34 (E): -1.548 0.211 0.375 -1.361 1.226 0.395 RESID 35 (G): 0.481 ----- -0.373 0.713 ----- 0.612 RESID 36 (I): -2.189 0.174 -0.470 -0.583 2.651 -1.596 RESID 37 (P): ----- -0.107 0.663 0.251 0.673 ----- RESID 38 (P): ----- -0.042 0.084 0.173 1.006 ----- RESID 39 (D): -0.681 0.099 0.058 -0.503 -0.694 -0.201 RESID 40 (Q): 0.965 0.169 -0.792 -1.590 0.362 0.341 RESID 41 (Q): -0.777 -0.285 1.578 0.999 1.294 0.096 RESID 42 (R): -2.141 -0.070 -0.352 0.449 0.189 0.228 RESID 43 (L): -3.606 ----- -0.526 -1.492 2.442 0.202 RESID 44 (I): -1.725 0.212 1.823 -1.258 -0.460 0.794 RESID 45 (F): -2.384 -0.137 0.120 0.450 0.593 0.007 RESID 46 (A): 2.168 -0.022 -0.745 -0.281 0.142 -0.115 RESID 47 (G): 0.575 ----- -0.800 0.026 ----- -0.561 RESID 48 (K): 0.810 -0.014 -0.076 -0.107 -0.291 0.127 RESID 49 (Q): -0.521 -0.095 -0.211 0.676 -0.593 -0.009 RESID 50 (L): -2.074 -0.086 -0.374 -0.604 0.182 0.436 RESID 51 (E): -1.937 0.253 -1.262 -1.249 1.375 0.026 RESID 52 (D): -5.310 -0.237 -0.544 0.271 -0.315 -0.720 RESID 53 (G): 0.109 ----- 0.446 0.304 ----- 1.051 RESID 54 (R): -1.152 0.208 -0.601 -0.494 1.229 0.070 RESID 55 (T): -4.569 0.422 -0.153 -1.301 1.717 0.085 RESID 56 (L): -4.252 0.079 2.203 0.541 -0.824 -0.423 RESID 57 (S): -1.011 0.217 1.494 -0.332 -0.255 0.628 RESID 58 (D): 2.182 0.025 0.207 0.527 -0.338 0.248 RESID 59 (Y): 0.043 -0.015 -0.153 1.355 1.405 -0.168 RESID 60 (N): -1.337 0.024 -0.238 -0.022 -0.507 0.372 RESID 61 (I): -0.790 -0.614 -0.386 1.105 -1.395 -0.281 RESID 62 (Q): -0.716 -0.204 0.572 0.144 0.340 -0.287 RESID 63 (K): -1.046 0.067 -0.999 -0.161 1.584 -0.055 RESID 64 (E): -4.732 0.192 -0.262 0.663 -1.387 0.803 RESID 65 (S): -0.736 0.228 -2.301 0.761 1.271 0.135 RESID 66 (T): -4.765 0.620 -0.235 -0.399 0.500 0.495 RESID 67 (L): -0.002 0.400 0.291 0.275 -1.639 0.516 RESID 68 (H): 0.894 -0.279 -1.479 0.033 -2.439 0.444 RESID 69 (L): 3.130 0.117 0.932 -0.866 -0.555 0.115 RESID 70 (V): 3.055 -0.064 -0.869 0.258 0.757 0.807 RESID 71 (L): 2.004 0.210 1.579 0.414 -2.339 -0.155 RESID 72 (R): 1.409 -0.405 0.384 1.462 -1.104 -0.221 DATA CS_STAT_INFO N RMS: 2.314 ppm Count: 68 Average Difference: 0.787 +/- 2.193 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 74 Average Difference: -0.076 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 71 Average Difference: -0.078 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 0.824 ppm Count: 71 Average Difference: -0.002 +/- 0.830 ppm DATA CS_STAT_INFO CB RMS: 1.117 ppm Count: 67 Average Difference: -0.145 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 68 Average Difference: -0.133 +/- 0.483 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 118.498 4.722 RESID 2 (Q): HA 5.249 5.249 5.361 -0.112 RESID 2 (Q): C 175.920 175.920 175.239 0.681 RESID 2 (Q): CA 55.080 55.080 54.438 0.642 RESID 2 (Q): CB 30.760 30.760 31.564 -0.804 RESID 2 (Q): H 8.900 8.900 8.294 0.605 RESID 3 (I): N 115.340 115.340 115.392 -0.052 RESID 3 (I): HA 4.213 4.213 4.068 0.145 RESID 3 (I): C 172.450 172.450 173.152 -0.702 RESID 3 (I): CA 59.570 59.570 59.267 0.303 RESID 3 (I): CB 42.210 42.210 41.063 1.147 RESID 3 (I): H 8.320 8.320 8.641 -0.321 RESID 4 (F): N 118.110 118.110 118.736 -0.626 RESID 4 (F): HA 5.630 5.630 5.403 0.227 RESID 4 (F): C 175.320 175.320 175.429 -0.109 RESID 4 (F): CA 55.210 55.210 55.602 -0.392 RESID 4 (F): CB 41.480 41.480 41.438 0.042 RESID 4 (F): H 8.610 8.610 7.717 0.893 RESID 5 (V): N 121.000 121.000 121.915 -0.915 RESID 5 (V): HA 4.725 4.725 4.797 -0.072 RESID 5 (V): C 174.870 174.870 174.899 -0.029 RESID 5 (V): CA 60.620 60.620 61.324 -0.704 RESID 5 (V): CB 34.230 34.230 33.106 1.124 RESID 5 (V): H 9.300 9.300 8.904 0.396 RESID 6 (K): N 127.520 127.520 129.649 -2.129 RESID 6 (K): HA 5.367 5.367 5.277 0.090 RESID 6 (K): C 177.140 177.140 177.174 -0.034 RESID 6 (K): CA 54.520 54.520 55.078 -0.558 RESID 6 (K): CB 35.050 35.050 34.943 0.107 RESID 6 (K): H 8.820 8.820 9.110 -0.290 RESID 7 (T): N 115.400 115.400 118.912 -3.512 RESID 7 (T): HA 4.970 4.970 4.372 0.598 RESID 7 (T): C 176.910 176.910 176.234 0.676 RESID 7 (T): CA 60.470 60.470 62.224 -1.754 RESID 7 (T): CB 70.630 70.630 69.916 0.714 RESID 7 (T): H 8.730 8.730 8.770 -0.040 RESID 8 (L): N 121.330 121.330 122.190 -0.860 RESID 8 (L): HA 4.310 4.310 4.288 0.022 RESID 8 (L): C 178.800 178.800 177.996 0.804 RESID 8 (L): CA 57.580 57.580 57.542 0.038 RESID 8 (L): CB 41.970 41.970 42.146 -0.176 RESID 8 (L): H 9.100 9.100 8.643 0.457 RESID 9 (T): N 105.590 105.590 107.694 -2.104 RESID 9 (T): HA 4.428 4.428 4.389 0.039 RESID 9 (T): C 175.520 175.520 176.084 -0.564 RESID 9 (T): CA 61.400 61.400 61.611 -0.211 RESID 9 (T): CB 69.140 69.140 68.838 0.302 RESID 9 (T): H 7.630 7.630 7.778 -0.148 RESID 10 (G): N 108.890 108.890 110.959 -2.069 RESID 10 (G): C 174.070 174.070 174.148 -0.078 RESID 10 (G): CA 45.460 45.460 45.246 0.214 RESID 10 (G): H 7.810 7.810 7.838 -0.028 RESID 11 (K): N 121.600 121.600 121.294 0.306 RESID 11 (K): HA 4.361 4.361 4.545 -0.184 RESID 11 (K): C 175.940 175.940 175.431 0.509 RESID 11 (K): CA 56.280 56.280 55.877 0.403 RESID 11 (K): CB 33.200 33.200 33.885 -0.685 RESID 11 (K): H 7.280 7.280 8.150 -0.870 RESID 12 (T): N 120.440 120.440 119.270 1.170 RESID 12 (T): HA 5.046 5.046 5.261 -0.215 RESID 12 (T): C 174.320 174.320 174.337 -0.017 RESID 12 (T): CA 62.390 62.390 61.864 0.526 RESID 12 (T): CB 69.910 69.910 70.228 -0.317 RESID 12 (T): H 8.650 8.650 8.386 0.264 RESID 13 (I): N 127.110 127.110 126.228 0.882 RESID 13 (I): HA 4.544 4.544 4.406 0.138 RESID 13 (I): C 175.220 175.220 174.585 0.635 RESID 13 (I): CA 59.980 59.980 60.672 -0.693 RESID 13 (I): CB 40.950 40.950 41.124 -0.174 RESID 13 (I): H 9.450 9.450 8.873 0.577 RESID 14 (T): N 121.520 121.520 124.086 -2.566 RESID 14 (T): HA 4.964 4.964 4.644 0.320 RESID 14 (T): C 173.790 173.790 173.508 0.282 RESID 14 (T): CA 61.940 61.940 63.134 -1.194 RESID 14 (T): CB 69.650 69.650 69.284 0.366 RESID 14 (T): H 8.710 8.710 8.594 0.117 RESID 15 (L): N 124.800 124.800 127.194 -2.394 RESID 15 (L): HA 4.780 4.780 4.730 0.050 RESID 15 (L): C 174.670 174.670 174.370 0.300 RESID 15 (L): CA 52.830 52.830 53.324 -0.494 RESID 15 (L): CB 47.070 47.070 46.356 0.714 RESID 15 (L): H 8.710 8.710 8.305 0.405 RESID 16 (E): N 122.160 122.160 124.657 -2.497 RESID 16 (E): HA 4.917 4.917 4.889 0.028 RESID 16 (E): C 175.860 175.860 174.976 0.884 RESID 16 (E): CA 54.820 54.820 54.651 0.169 RESID 16 (E): CB 29.450 29.450 30.691 -1.241 RESID 16 (E): H 8.140 8.140 8.509 -0.369 RESID 17 (V): N 117.210 117.210 118.516 -1.306 RESID 17 (V): HA 4.714 4.714 4.678 0.036 RESID 17 (V): C 174.160 174.160 174.243 -0.083 RESID 17 (V): CA 58.430 58.430 59.779 -1.349 RESID 17 (V): CB 36.400 36.400 34.927 1.473 RESID 17 (V): H 8.900 8.900 8.653 0.247 RESID 18 (E): N 118.990 118.990 124.172 -5.182 RESID 18 (E): HA 5.079 5.079 4.827 0.252 RESID 18 (E): C 176.160 176.160 175.779 0.381 RESID 18 (E): CA 52.720 52.720 52.951 -0.231 RESID 18 (E): CB 30.310 30.310 31.064 -0.754 RESID 18 (E): H 8.640 8.640 8.093 0.547 RESID 19 (P): HA 4.141 4.141 4.211 -0.070 RESID 19 (P): C 175.310 175.310 178.111 -2.801 RESID 19 (P): CA 65.470 65.470 65.629 -0.159 RESID 19 (P): CB 31.950 31.950 31.969 -0.019 RESID 20 (S): N 103.400 103.400 110.754 -7.354 RESID 20 (S): HA 4.370 4.370 4.317 0.053 RESID 20 (S): C 174.660 174.660 174.551 0.109 RESID 20 (S): CA 57.400 57.400 58.424 -1.024 RESID 20 (S): CB 63.370 63.370 62.970 0.400 RESID 20 (S): H 7.040 7.040 7.910 -0.870 RESID 21 (D): N 123.480 123.480 123.623 -0.143 RESID 21 (D): HA 4.695 4.695 4.563 0.132 RESID 21 (D): C 176.360 176.360 175.687 0.673 RESID 21 (D): CA 55.700 55.700 55.677 0.023 RESID 21 (D): CB 40.800 40.800 41.361 -0.561 RESID 21 (D): H 8.030 8.030 7.911 0.119 RESID 22 (T): N 108.800 108.800 110.733 -1.933 RESID 22 (T): HA 4.920 4.920 4.844 0.076 RESID 22 (T): C 176.750 176.750 175.897 0.853 RESID 22 (T): CA 59.690 59.690 60.220 -0.530 RESID 22 (T): CB 71.200 71.200 71.434 -0.234 RESID 22 (T): H 7.900 7.900 8.166 -0.266 RESID 23 (I): N 121.190 121.190 122.104 -0.914 RESID 23 (I): HA 3.657 3.657 3.713 -0.056 RESID 23 (I): C 179.040 179.040 177.747 1.293 RESID 23 (I): CA 62.260 62.260 63.164 -0.904 RESID 23 (I): CB 34.350 34.350 36.539 -2.189 RESID 23 (I): H 8.560 8.560 8.998 -0.438 RESID 24 (E): N 120.830 120.830 119.713 1.117 RESID 24 (E): HA 3.917 3.917 3.890 0.027 RESID 24 (E): C 178.640 178.640 178.939 -0.299 RESID 24 (E): CA 60.220 60.220 59.728 0.492 RESID 24 (E): CB 28.280 28.280 29.107 -0.827 RESID 24 (E): H 9.760 9.760 7.850 1.910 RESID 25 (N): N 120.570 120.570 117.832 2.738 RESID 25 (N): HA 4.525 4.525 4.517 0.008 RESID 25 (N): C 178.380 178.380 177.891 0.489 RESID 25 (N): CA 56.060 56.060 55.902 0.158 RESID 25 (N): CB 38.450 38.450 38.202 0.248 RESID 25 (N): H 7.920 7.920 7.622 0.298 RESID 26 (V): N 121.710 121.710 119.411 2.299 RESID 26 (V): HA 3.397 3.397 3.579 -0.182 RESID 26 (V): C 177.950 177.950 177.868 0.082 RESID 26 (V): CA 67.660 67.660 67.057 0.603 RESID 26 (V): CB 30.840 30.840 31.396 -0.556 RESID 26 (V): H 8.070 8.070 7.927 0.143 RESID 27 (K): N 118.860 118.860 119.458 -0.598 RESID 27 (K): HA 4.580 4.580 4.182 0.398 RESID 27 (K): C 180.550 180.550 179.028 1.522 RESID 27 (K): CA 59.250 59.250 59.213 0.037 RESID 27 (K): CB 33.730 33.730 32.178 1.552 RESID 27 (K): H 8.560 8.560 7.457 1.103 RESID 28 (A): N 123.440 123.440 123.274 0.166 RESID 28 (A): HA 4.160 4.160 3.997 0.163 RESID 28 (A): C 180.300 180.300 179.097 1.203 RESID 28 (A): CA 55.370 55.370 55.459 -0.089 RESID 28 (A): CB 17.710 17.710 18.309 -0.599 RESID 28 (A): H 8.060 8.060 8.729 -0.669 RESID 29 (K): N 119.940 119.940 119.146 0.794 RESID 29 (K): HA 4.207 4.207 3.974 0.233 RESID 29 (K): C 180.320 180.320 179.330 0.990 RESID 29 (K): CA 59.650 59.650 59.415 0.235 RESID 29 (K): CB 33.290 33.290 32.298 0.992 RESID 29 (K): H 7.850 7.850 7.537 0.313 RESID 30 (I): N 121.080 121.080 120.212 0.868 RESID 30 (I): HA 3.507 3.507 3.610 -0.103 RESID 30 (I): C 178.310 178.310 177.337 0.973 RESID 30 (I): CA 66.150 66.150 65.421 0.729 RESID 30 (I): CB 36.800 36.800 37.787 -0.987 RESID 30 (I): H 8.280 8.280 8.197 0.083 RESID 31 (Q): N 123.490 123.490 120.569 2.921 RESID 31 (Q): HA 3.829 3.829 4.034 -0.205 RESID 31 (Q): C 178.890 178.890 178.237 0.653 RESID 31 (Q): CA 60.000 60.000 59.049 0.951 RESID 31 (Q): CB 27.720 27.720 28.477 -0.757 RESID 31 (Q): H 8.580 8.580 8.152 0.428 RESID 32 (D): N 119.360 119.360 119.337 0.023 RESID 32 (D): HA 4.354 4.354 4.416 -0.062 RESID 32 (D): C 177.250 177.250 177.716 -0.466 RESID 32 (D): CA 57.190 57.190 57.039 0.151 RESID 32 (D): CB 40.580 40.580 40.722 -0.142 RESID 32 (D): H 8.010 8.010 8.448 -0.438 RESID 33 (K): N 115.130 115.130 118.401 -3.271 RESID 33 (K): HA 4.337 4.337 4.256 0.081 RESID 33 (K): C 177.870 177.870 178.189 -0.319 RESID 33 (K): CA 58.050 58.050 58.529 -0.479 RESID 33 (K): CB 34.170 34.170 33.275 0.895 RESID 33 (K): H 7.430 7.430 7.522 -0.092 RESID 34 (E): N 113.870 113.870 115.039 -1.169 RESID 34 (E): HA 4.625 4.625 4.452 0.173 RESID 34 (E): C 177.840 177.840 177.771 0.069 RESID 34 (E): CA 55.170 55.170 55.956 -0.786 RESID 34 (E): CB 32.660 32.660 31.174 1.486 RESID 34 (E): H 8.740 8.740 7.901 0.839 RESID 35 (G): N 108.650 108.650 109.185 -0.535 RESID 35 (G): C 173.960 173.960 174.121 -0.161 RESID 35 (G): CA 46.080 46.080 45.432 0.648 RESID 35 (G): H 8.530 8.530 8.272 0.258 RESID 36 (I): N 119.880 119.880 122.404 -2.524 RESID 36 (I): HA 4.445 4.445 4.432 0.013 RESID 36 (I): C 173.590 173.590 174.184 -0.594 RESID 36 (I): CA 57.750 57.750 57.505 0.245 RESID 36 (I): CB 40.580 40.580 39.981 0.599 RESID 36 (I): H 6.150 6.150 7.578 -1.428 RESID 37 (P): HA 4.634 4.634 4.887 -0.253 RESID 37 (P): C 176.940 176.940 175.659 1.281 RESID 37 (P): CA 61.660 61.660 61.107 0.553 RESID 37 (P): CB 31.850 31.850 31.192 0.658 RESID 38 (P): HA 4.117 4.117 4.372 -0.255 RESID 38 (P): C 178.320 178.320 177.957 0.363 RESID 38 (P): CA 66.260 66.260 65.370 0.890 RESID 38 (P): CB 32.890 32.890 32.114 0.776 RESID 39 (D): N 113.380 113.380 117.217 -3.837 RESID 39 (D): HA 4.430 4.430 4.247 0.183 RESID 39 (D): C 177.090 177.090 177.883 -0.793 RESID 39 (D): CA 55.640 55.640 57.224 -1.584 RESID 39 (D): CB 39.540 39.540 40.368 -0.828 RESID 39 (D): H 8.550 8.550 8.553 -0.003 RESID 40 (Q): N 116.780 116.780 116.451 0.329 RESID 40 (Q): HA 4.464 4.464 4.277 0.187 RESID 40 (Q): C 175.380 175.380 176.080 -0.700 RESID 40 (Q): CA 55.640 55.640 56.043 -0.403 RESID 40 (Q): CB 30.140 30.140 29.325 0.815 RESID 40 (Q): H 7.820 7.820 8.000 -0.180 RESID 41 (Q): N 117.720 117.720 118.021 -0.301 RESID 41 (Q): HA 4.244 4.244 4.413 -0.169 RESID 41 (Q): C 176.300 176.300 175.604 0.696 RESID 41 (Q): CA 56.470 56.470 56.252 0.218 RESID 41 (Q): CB 31.650 31.650 30.029 1.621 RESID 41 (Q): H 7.480 7.480 7.309 0.171 RESID 42 (R): N 122.680 122.680 119.448 3.232 RESID 42 (R): HA 4.500 4.500 4.603 -0.103 RESID 42 (R): C 174.050 174.050 174.533 -0.483 RESID 42 (R): CA 55.050 55.050 54.936 0.114 RESID 42 (R): CB 31.750 31.750 34.160 -2.410 RESID 42 (R): H 8.530 8.530 8.141 0.389 RESID 43 (L): N 124.040 124.040 122.966 1.074 RESID 43 (L): C 175.290 175.290 175.555 -0.265 RESID 43 (L): CA 52.980 52.980 53.732 -0.752 RESID 43 (L): CB 45.790 45.790 43.516 2.274 RESID 43 (L): H 8.820 8.820 8.772 0.048 RESID 44 (I): N 121.920 121.920 121.319 0.601 RESID 44 (I): HA 4.992 4.992 4.893 0.099 RESID 44 (I): C 176.060 176.060 174.870 1.190 RESID 44 (I): CA 58.980 58.980 58.740 0.240 RESID 44 (I): CB 41.420 41.420 39.498 1.922 RESID 44 (I): H 9.030 9.030 8.497 0.533 RESID 45 (F): N 125.390 125.390 127.799 -2.409 RESID 45 (F): HA 5.045 5.045 4.866 0.179 RESID 45 (F): C 174.470 174.470 174.171 0.299 RESID 45 (F): CA 57.020 57.020 57.274 -0.254 RESID 45 (F): CB 43.760 43.760 42.859 0.901 RESID 45 (F): H 8.830 8.830 8.807 0.023 RESID 46 (A): N 132.200 132.200 129.898 2.302 RESID 46 (A): HA 3.690 3.690 3.654 0.036 RESID 46 (A): C 177.290 177.290 177.855 -0.565 RESID 46 (A): CA 52.540 52.540 52.581 -0.041 RESID 46 (A): CB 16.570 16.570 16.417 0.153 RESID 46 (A): H 8.810 8.810 8.738 0.072 RESID 47 (G): N 102.340 102.340 105.143 -2.803 RESID 47 (G): C 173.810 173.810 173.940 -0.130 RESID 47 (G): CA 45.350 45.350 44.967 0.383 RESID 47 (G): H 8.130 8.130 8.586 -0.456 RESID 48 (K): N 121.570 121.570 121.119 0.451 RESID 48 (K): HA 4.622 4.622 4.600 0.022 RESID 48 (K): C 174.700 174.700 174.966 -0.266 RESID 48 (K): CA 54.550 54.550 55.011 -0.461 RESID 48 (K): CB 34.530 34.530 34.921 -0.391 RESID 48 (K): H 7.980 7.980 7.737 0.243 RESID 49 (Q): N 122.410 122.410 126.076 -3.666 RESID 49 (Q): HA 4.560 4.560 4.506 0.054 RESID 49 (Q): C 175.670 175.670 175.229 0.441 RESID 49 (Q): CA 55.740 55.740 56.242 -0.502 RESID 49 (Q): CB 29.000 29.000 29.400 -0.400 RESID 49 (Q): H 8.600 8.600 8.564 0.036 RESID 50 (L): N 125.520 125.520 128.474 -2.954 RESID 50 (L): HA 4.090 4.090 4.190 -0.100 RESID 50 (L): C 176.660 176.660 176.159 0.501 RESID 50 (L): CA 54.240 54.240 54.092 0.148 RESID 50 (L): CB 41.570 41.570 42.369 -0.799 RESID 50 (L): H 8.530 8.530 8.716 -0.186 RESID 51 (E): N 122.940 122.940 122.624 0.316 RESID 51 (E): HA 4.488 4.488 4.584 -0.096 RESID 51 (E): C 175.870 175.870 176.402 -0.532 RESID 51 (E): CA 55.960 55.960 55.279 0.681 RESID 51 (E): CB 31.570 31.570 31.875 -0.305 RESID 51 (E): H 8.400 8.400 8.141 0.259 RESID 52 (D): N 120.030 120.030 125.198 -5.168 RESID 52 (D): HA 4.359 4.359 4.545 -0.186 RESID 52 (D): C 177.330 177.330 177.960 -0.630 RESID 52 (D): CA 56.960 56.960 57.691 -0.730 RESID 52 (D): CB 40.850 40.850 41.200 -0.350 RESID 52 (D): H 8.160 8.160 8.947 -0.787 RESID 53 (G): N 106.660 106.660 107.237 -0.577 RESID 53 (G): C 174.870 174.870 174.527 0.343 RESID 53 (G): CA 45.170 45.170 45.081 0.089 RESID 53 (G): H 9.390 9.390 8.409 0.981 RESID 54 (R): N 119.050 119.050 121.202 -2.152 RESID 54 (R): HA 4.695 4.695 4.444 0.251 RESID 54 (R): C 175.350 175.350 175.359 -0.009 RESID 54 (R): CA 54.390 54.390 55.431 -1.042 RESID 54 (R): CB 32.650 32.650 31.685 0.965 RESID 54 (R): H 7.460 7.460 7.467 -0.007 RESID 55 (T): N 108.400 108.400 111.982 -3.582 RESID 55 (T): HA 5.240 5.240 4.837 0.403 RESID 55 (T): C 176.560 176.560 176.288 0.272 RESID 55 (T): CA 59.690 59.690 60.682 -0.992 RESID 55 (T): CB 72.260 72.260 70.474 1.786 RESID 55 (T): H 8.730 8.730 9.104 -0.374 RESID 56 (L): N 117.920 117.920 121.313 -3.393 RESID 56 (L): HA 4.060 4.060 4.062 -0.002 RESID 56 (L): C 180.810 180.810 179.108 1.702 RESID 56 (L): CA 58.710 58.710 58.210 0.500 RESID 56 (L): CB 40.370 40.370 40.511 -0.141 RESID 56 (L): H 8.140 8.140 8.134 0.006 RESID 57 (S): N 113.330 113.330 112.531 0.799 RESID 57 (S): HA 4.370 4.370 4.297 0.073 RESID 57 (S): C 178.310 178.310 175.620 2.690 RESID 57 (S): CA 61.080 61.080 61.100 -0.020 RESID 57 (S): CB 62.530 62.530 62.950 -0.420 RESID 57 (S): H 8.470 8.470 8.213 0.257 RESID 58 (D): N 124.190 124.190 121.933 2.257 RESID 58 (D): HA 4.296 4.296 4.247 0.049 RESID 58 (D): C 177.400 177.400 176.649 0.751 RESID 58 (D): CA 57.180 57.180 56.785 0.395 RESID 58 (D): CB 40.100 40.100 40.643 -0.543 RESID 58 (D): H 7.930 7.930 7.741 0.189 RESID 59 (Y): N 115.510 115.510 114.439 1.071 RESID 59 (Y): HA 4.670 4.670 4.702 -0.032 RESID 59 (Y): C 174.700 174.700 175.013 -0.313 RESID 59 (Y): CA 58.250 58.250 56.744 1.506 RESID 59 (Y): CB 40.070 40.070 38.548 1.522 RESID 59 (Y): H 7.250 7.250 7.141 0.109 RESID 60 (N): N 115.900 115.900 115.250 0.650 RESID 60 (N): HA 4.355 4.355 4.347 0.008 RESID 60 (N): C 174.340 174.340 174.237 0.103 RESID 60 (N): CA 54.120 54.120 54.112 0.008 RESID 60 (N): CB 37.410 37.410 37.754 -0.344 RESID 60 (N): H 8.150 8.150 7.624 0.526 RESID 61 (I): N 118.600 118.600 119.574 -0.974 RESID 61 (I): HA 3.393 3.393 3.872 -0.479 RESID 61 (I): C 174.610 174.610 175.105 -0.495 RESID 61 (I): CA 62.420 62.420 61.589 0.831 RESID 61 (I): CB 36.740 36.740 37.082 -0.342 RESID 61 (I): H 7.250 7.250 7.903 -0.653 RESID 62 (Q): N 124.740 124.740 126.877 -2.137 RESID 62 (Q): HA 4.506 4.506 4.666 -0.160 RESID 62 (Q): C 175.970 175.970 175.669 0.301 RESID 62 (Q): CA 53.660 53.660 53.721 -0.061 RESID 62 (Q): CB 31.650 31.650 31.394 0.256 RESID 62 (Q): H 7.610 7.610 7.863 -0.253 RESID 63 (K): N 120.300 120.300 120.055 0.245 RESID 63 (K): HA 4.001 4.001 3.947 0.054 RESID 63 (K): C 175.810 175.810 177.208 -1.398 RESID 63 (K): CA 57.790 57.790 57.966 -0.176 RESID 63 (K): CB 32.650 32.650 31.676 0.974 RESID 63 (K): H 8.490 8.490 8.509 -0.019 RESID 64 (E): N 113.950 113.950 119.878 -5.928 RESID 64 (E): HA 3.465 3.465 3.818 -0.353 RESID 64 (E): C 175.250 175.250 175.701 -0.451 RESID 64 (E): CA 57.890 57.890 58.517 -0.627 RESID 64 (E): CB 25.900 25.900 29.001 -3.101 RESID 64 (E): H 9.280 9.280 9.142 0.138 RESID 65 (S): N 114.730 114.730 117.041 -2.311 RESID 65 (S): HA 4.640 4.640 4.478 0.162 RESID 65 (S): C 172.160 172.160 174.666 -2.506 RESID 65 (S): CA 60.890 60.890 58.798 2.092 RESID 65 (S): CB 64.910 64.910 63.637 1.273 RESID 65 (S): H 7.670 7.670 7.778 -0.108 RESID 66 (T): N 117.110 117.110 121.877 -4.767 RESID 66 (T): HA 5.270 5.270 4.474 0.796 RESID 66 (T): C 173.950 173.950 174.567 -0.617 RESID 66 (T): CA 62.340 62.340 63.720 -1.380 RESID 66 (T): CB 70.080 70.080 69.475 0.605 RESID 66 (T): H 8.730 8.730 8.447 0.283 RESID 67 (L): N 127.110 127.110 127.775 -0.665 RESID 67 (L): HA 5.060 5.060 5.012 0.048 RESID 67 (L): C 175.770 175.770 175.363 0.407 RESID 67 (L): CA 53.900 53.900 53.208 0.692 RESID 67 (L): CB 44.260 44.260 44.953 -0.693 RESID 67 (L): H 9.410 9.410 9.086 0.324 RESID 68 (H): N 118.380 118.380 122.290 -3.910 RESID 68 (H): HA 5.240 5.240 5.108 0.132 RESID 68 (H): C 173.150 173.150 173.954 -0.804 RESID 68 (H): CA 55.000 55.000 53.680 1.320 RESID 68 (H): CB 30.530 30.530 32.184 -1.653 RESID 68 (H): H 9.230 9.230 8.548 0.682 RESID 69 (L): N 124.460 124.460 131.245 -6.785 RESID 69 (L): HA 5.190 5.190 4.744 0.446 RESID 69 (L): C 175.270 175.270 174.366 0.904 RESID 69 (L): CA 53.890 53.890 54.709 -0.819 RESID 69 (L): CB 44.380 44.380 42.838 1.542 RESID 69 (L): H 8.340 8.340 7.968 0.372 RESID 70 (V): N 126.940 126.940 126.201 0.739 RESID 70 (V): HA 4.350 4.350 4.086 0.264 RESID 70 (V): C 174.000 174.000 174.210 -0.210 RESID 70 (V): CA 60.800 60.800 61.547 -0.747 RESID 70 (V): CB 34.910 34.910 33.838 1.072 RESID 70 (V): H 9.200 9.200 8.090 1.110 RESID 71 (L): N 123.130 123.130 123.216 -0.086 RESID 71 (L): HA 5.060 5.060 5.080 -0.020 RESID 71 (L): C 177.830 177.830 177.329 0.501 RESID 71 (L): CA 53.940 53.940 52.451 1.489 RESID 71 (L): CB 42.850 42.850 44.383 -1.533 RESID 71 (L): H 8.120 8.120 8.398 -0.278 RESID 72 (R): N 123.490 123.490 120.904 2.586 RESID 72 (R): HA 4.301 4.301 4.522 -0.221 RESID 72 (R): C 175.350 175.350 175.632 -0.282 RESID 72 (R): CA 55.610 55.610 55.808 -0.198 RESID 72 (R): CB 31.350 31.350 29.888 1.462 RESID 72 (R): H 8.580 8.580 8.228 0.352 N HA C CA CB H RESID 3 (I): -0.052 0.145 -0.702 0.303 1.147 -0.321 RESID 4 (F): -0.626 0.227 -0.109 -0.392 0.042 0.893 RESID 5 (V): -0.915 -0.072 -0.029 -0.704 1.124 0.396 RESID 6 (K): -2.129 0.090 -0.034 -0.558 0.107 -0.290 RESID 7 (T): -3.512 0.598 0.676 -1.754 0.714 -0.040 RESID 8 (L): -0.860 0.022 0.804 0.038 -0.176 0.457 RESID 9 (T): -2.104 0.039 -0.564 -0.211 0.302 -0.148 RESID 10 (G): -2.069 ----- -0.078 0.214 ----- -0.028 RESID 11 (K): 0.306 -0.184 0.509 0.403 -0.685 -0.870 RESID 12 (T): 1.170 -0.215 -0.017 0.526 -0.317 0.264 RESID 13 (I): 0.882 0.138 0.635 -0.693 -0.174 0.577 RESID 14 (T): -2.566 0.320 0.282 -1.194 0.366 0.117 RESID 15 (L): -2.394 0.050 0.300 -0.494 0.714 0.405 RESID 16 (E): -2.497 0.028 0.884 0.169 -1.241 -0.369 RESID 17 (V): -1.306 0.036 -0.083 -1.349 1.473 0.247 RESID 18 (E): -5.182 0.252 0.381 -0.231 -0.754 0.547 RESID 19 (P): ----- -0.070 -2.801 -0.159 -0.019 ----- RESID 20 (S): -7.354 0.053 0.109 -1.024 0.400 -0.870 RESID 21 (D): -0.143 0.132 0.673 0.023 -0.561 0.119 RESID 22 (T): -1.933 0.076 0.853 -0.530 -0.234 -0.266 RESID 23 (I): -0.914 -0.056 1.293 -0.904 -2.189 -0.438 RESID 24 (E): 1.117 0.027 -0.299 0.492 -0.827 1.910 RESID 25 (N): 2.738 0.008 0.489 0.158 0.248 0.298 RESID 26 (V): 2.299 -0.182 0.082 0.603 -0.556 0.143 RESID 27 (K): -0.598 0.398 1.522 0.037 1.552 1.103 RESID 28 (A): 0.166 0.163 1.203 -0.089 -0.599 -0.669 RESID 29 (K): 0.794 0.233 0.990 0.235 0.992 0.313 RESID 30 (I): 0.868 -0.103 0.973 0.729 -0.987 0.083 RESID 31 (Q): 2.921 -0.205 0.653 0.951 -0.757 0.428 RESID 32 (D): 0.023 -0.062 -0.466 0.151 -0.142 -0.438 RESID 33 (K): -3.271 0.081 -0.319 -0.479 0.895 -0.092 RESID 34 (E): -1.169 0.173 0.069 -0.786 1.486 0.839 RESID 35 (G): -0.535 ----- -0.161 0.648 ----- 0.258 RESID 36 (I): -2.524 0.013 -0.594 0.245 0.599 -1.428 RESID 37 (P): ----- -0.253 1.281 0.553 0.658 ----- RESID 38 (P): ----- -0.255 0.363 0.890 0.776 ----- RESID 39 (D): -3.837 0.183 -0.793 -1.584 -0.828 -0.003 RESID 40 (Q): 0.329 0.187 -0.700 -0.403 0.815 -0.180 RESID 41 (Q): -0.301 -0.169 0.696 0.218 1.621 0.171 RESID 42 (R): 3.232 -0.103 -0.483 0.114 -2.410 0.389 RESID 43 (L): 1.074 ----- -0.265 -0.752 2.274 0.048 RESID 44 (I): 0.601 0.099 1.190 0.240 1.922 0.533 RESID 45 (F): -2.409 0.179 0.299 -0.254 0.901 0.023 RESID 46 (A): 2.302 0.036 -0.565 -0.041 0.153 0.072 RESID 47 (G): -2.803 ----- -0.130 0.383 ----- -0.456 RESID 48 (K): 0.451 0.022 -0.266 -0.461 -0.391 0.243 RESID 49 (Q): -3.666 0.054 0.441 -0.502 -0.400 0.036 RESID 50 (L): -2.954 -0.100 0.501 0.148 -0.799 -0.186 RESID 51 (E): 0.316 -0.096 -0.532 0.681 -0.305 0.259 RESID 52 (D): -5.168 -0.186 -0.630 -0.730 -0.350 -0.787 RESID 53 (G): -0.577 ----- 0.343 0.089 ----- 0.981 RESID 54 (R): -2.152 0.251 -0.009 -1.042 0.965 -0.007 RESID 55 (T): -3.582 0.403 0.272 -0.992 1.786 -0.374 RESID 56 (L): -3.393 -0.002 1.702 0.500 -0.141 0.006 RESID 57 (S): 0.799 0.073 2.690 -0.020 -0.420 0.257 RESID 58 (D): 2.257 0.049 0.751 0.395 -0.543 0.189 RESID 59 (Y): 1.071 -0.032 -0.313 1.506 1.522 0.109 RESID 60 (N): 0.650 0.008 0.103 0.008 -0.344 0.526 RESID 61 (I): -0.974 -0.479 -0.495 0.831 -0.342 -0.653 RESID 62 (Q): -2.137 -0.160 0.301 -0.061 0.256 -0.253 RESID 63 (K): 0.245 0.054 -1.398 -0.176 0.974 -0.019 RESID 64 (E): -5.928 -0.353 -0.451 -0.627 -3.101 0.138 RESID 65 (S): -2.311 0.162 -2.506 2.092 1.273 -0.108 RESID 66 (T): -4.767 0.796 -0.617 -1.380 0.605 0.283 RESID 67 (L): -0.665 0.048 0.407 0.692 -0.693 0.324 RESID 68 (H): -3.910 0.132 -0.804 1.320 -1.653 0.682 RESID 69 (L): -6.785 0.446 0.904 -0.819 1.542 0.372 RESID 70 (V): 0.739 0.264 -0.210 -0.747 1.072 1.110 RESID 71 (L): -0.086 -0.020 0.501 1.489 -1.533 -0.278 RESID 72 (R): 2.586 -0.221 -0.282 -0.198 1.462 0.352 DATA CS_STAT_INFO N RMS: 2.630 ppm Count: 68 Average Difference: 1.006 +/- 2.448 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 74 Average Difference: -0.069 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 71 Average Difference: -0.128 +/- 0.843 ppm DATA CS_STAT_INFO CA RMS: 0.739 ppm Count: 71 Average Difference: 0.051 +/- 0.743 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 67 Average Difference: -0.111 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 68 Average Difference: -0.111 +/- 0.522 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.069 2.151 RESID 2 (Q): HA 5.249 5.249 5.037 0.212 RESID 2 (Q): C 175.920 175.920 174.526 1.394 RESID 2 (Q): CA 55.080 55.080 54.735 0.345 RESID 2 (Q): CB 30.760 30.760 30.243 0.517 RESID 2 (Q): H 8.900 8.900 8.448 0.452 RESID 3 (I): N 115.340 115.340 118.797 -3.457 RESID 3 (I): HA 4.213 4.213 4.114 0.099 RESID 3 (I): C 172.450 172.450 173.615 -1.165 RESID 3 (I): CA 59.570 59.570 59.819 -0.249 RESID 3 (I): CB 42.210 42.210 41.463 0.747 RESID 3 (I): H 8.320 8.320 8.202 0.118 RESID 4 (F): N 118.110 118.110 122.275 -4.165 RESID 4 (F): HA 5.630 5.630 4.777 0.853 RESID 4 (F): C 175.320 175.320 175.152 0.168 RESID 4 (F): CA 55.210 55.210 55.569 -0.359 RESID 4 (F): CB 41.480 41.480 40.098 1.382 RESID 4 (F): H 8.610 8.610 7.965 0.645 RESID 5 (V): N 121.000 121.000 122.091 -1.091 RESID 5 (V): HA 4.725 4.725 4.960 -0.235 RESID 5 (V): C 174.870 174.870 174.815 0.055 RESID 5 (V): CA 60.620 60.620 60.923 -0.303 RESID 5 (V): CB 34.230 34.230 34.236 -0.006 RESID 5 (V): H 9.300 9.300 8.732 0.568 RESID 6 (K): N 127.520 127.520 128.509 -0.989 RESID 6 (K): HA 5.367 5.367 5.042 0.325 RESID 6 (K): C 177.140 177.140 176.155 0.985 RESID 6 (K): CA 54.520 54.520 54.516 0.004 RESID 6 (K): CB 35.050 35.050 35.592 -0.542 RESID 6 (K): H 8.820 8.820 8.762 0.058 RESID 7 (T): N 115.400 115.400 116.686 -1.286 RESID 7 (T): HA 4.970 4.970 5.081 -0.111 RESID 7 (T): C 176.910 176.910 176.446 0.464 RESID 7 (T): CA 60.470 60.470 60.205 0.265 RESID 7 (T): CB 70.630 70.630 71.293 -0.663 RESID 7 (T): H 8.730 8.730 8.454 0.276 RESID 8 (L): N 121.330 121.330 118.348 2.982 RESID 8 (L): HA 4.310 4.310 4.433 -0.123 RESID 8 (L): C 178.800 178.800 178.629 0.171 RESID 8 (L): CA 57.580 57.580 57.654 -0.074 RESID 8 (L): CB 41.970 41.970 41.685 0.285 RESID 8 (L): H 9.100 9.100 8.581 0.519 RESID 9 (T): N 105.590 105.590 111.145 -5.555 RESID 9 (T): HA 4.428 4.428 4.153 0.275 RESID 9 (T): C 175.520 175.520 175.526 -0.006 RESID 9 (T): CA 61.400 61.400 63.160 -1.760 RESID 9 (T): CB 69.140 69.140 67.108 2.032 RESID 9 (T): H 7.630 7.630 7.871 -0.241 RESID 10 (G): N 108.890 108.890 109.978 -1.088 RESID 10 (G): C 174.070 174.070 173.916 0.154 RESID 10 (G): CA 45.460 45.460 45.215 0.245 RESID 10 (G): H 7.810 7.810 7.776 0.034 RESID 11 (K): N 121.600 121.600 121.141 0.459 RESID 11 (K): HA 4.361 4.361 4.658 -0.297 RESID 11 (K): C 175.940 175.940 175.330 0.610 RESID 11 (K): CA 56.280 56.280 55.128 1.152 RESID 11 (K): CB 33.200 33.200 34.647 -1.447 RESID 11 (K): H 7.280 7.280 7.566 -0.286 RESID 12 (T): N 120.440 120.440 114.407 6.033 RESID 12 (T): HA 5.046 5.046 5.199 -0.153 RESID 12 (T): C 174.320 174.320 173.461 0.859 RESID 12 (T): CA 62.390 62.390 61.384 1.006 RESID 12 (T): CB 69.910 69.910 71.716 -1.806 RESID 12 (T): H 8.650 8.650 8.319 0.331 RESID 13 (I): N 127.110 127.110 125.467 1.643 RESID 13 (I): HA 4.544 4.544 4.428 0.116 RESID 13 (I): C 175.220 175.220 174.738 0.482 RESID 13 (I): CA 59.980 59.980 61.110 -1.130 RESID 13 (I): CB 40.950 40.950 41.746 -0.796 RESID 13 (I): H 9.450 9.450 9.207 0.243 RESID 14 (T): N 121.520 121.520 122.886 -1.366 RESID 14 (T): HA 4.964 4.964 4.519 0.445 RESID 14 (T): C 173.790 173.790 174.145 -0.355 RESID 14 (T): CA 61.940 61.940 63.704 -1.764 RESID 14 (T): CB 69.650 69.650 69.404 0.246 RESID 14 (T): H 8.710 8.710 8.484 0.226 RESID 15 (L): N 124.800 124.800 128.427 -3.627 RESID 15 (L): HA 4.780 4.780 4.760 0.020 RESID 15 (L): C 174.670 174.670 176.265 -1.595 RESID 15 (L): CA 52.830 52.830 53.545 -0.715 RESID 15 (L): CB 47.070 47.070 44.963 2.107 RESID 15 (L): H 8.710 8.710 8.429 0.281 RESID 16 (E): N 122.160 122.160 122.344 -0.184 RESID 16 (E): HA 4.917 4.917 4.716 0.201 RESID 16 (E): C 175.860 175.860 175.917 -0.057 RESID 16 (E): CA 54.820 54.820 55.558 -0.738 RESID 16 (E): CB 29.450 29.450 30.828 -1.378 RESID 16 (E): H 8.140 8.140 8.461 -0.321 RESID 17 (V): N 117.210 117.210 116.832 0.378 RESID 17 (V): HA 4.714 4.714 4.715 -0.001 RESID 17 (V): C 174.160 174.160 174.889 -0.729 RESID 17 (V): CA 58.430 58.430 59.400 -0.970 RESID 17 (V): CB 36.400 36.400 35.189 1.211 RESID 17 (V): H 8.900 8.900 8.830 0.070 RESID 18 (E): N 118.990 118.990 121.464 -2.474 RESID 18 (E): HA 5.079 5.079 4.959 0.120 RESID 18 (E): C 176.160 176.160 175.696 0.464 RESID 18 (E): CA 52.720 52.720 52.408 0.312 RESID 18 (E): CB 30.310 30.310 30.663 -0.353 RESID 18 (E): H 8.640 8.640 8.507 0.133 RESID 19 (P): HA 4.141 4.141 4.144 -0.003 RESID 19 (P): C 175.310 175.310 178.528 -3.218 RESID 19 (P): CA 65.470 65.470 66.142 -0.672 RESID 19 (P): CB 31.950 31.950 31.885 0.065 RESID 20 (S): N 103.400 103.400 110.122 -6.722 RESID 20 (S): HA 4.370 4.370 4.314 0.056 RESID 20 (S): C 174.660 174.660 174.193 0.467 RESID 20 (S): CA 57.400 57.400 58.538 -1.138 RESID 20 (S): CB 63.370 63.370 62.892 0.478 RESID 20 (S): H 7.040 7.040 8.095 -1.055 RESID 21 (D): N 123.480 123.480 123.401 0.079 RESID 21 (D): HA 4.695 4.695 4.728 -0.033 RESID 21 (D): C 176.360 176.360 175.824 0.536 RESID 21 (D): CA 55.700 55.700 54.869 0.831 RESID 21 (D): CB 40.800 40.800 41.572 -0.772 RESID 21 (D): H 8.030 8.030 7.631 0.399 RESID 22 (T): N 108.800 108.800 112.978 -4.178 RESID 22 (T): HA 4.920 4.920 4.512 0.408 RESID 22 (T): C 176.750 176.750 175.874 0.876 RESID 22 (T): CA 59.690 59.690 61.574 -1.884 RESID 22 (T): CB 71.200 71.200 70.230 0.970 RESID 22 (T): H 7.900 7.900 8.418 -0.518 RESID 23 (I): N 121.190 121.190 123.625 -2.435 RESID 23 (I): HA 3.657 3.657 3.732 -0.075 RESID 23 (I): C 179.040 179.040 177.641 1.399 RESID 23 (I): CA 62.260 62.260 62.886 -0.626 RESID 23 (I): CB 34.350 34.350 36.993 -2.643 RESID 23 (I): H 8.560 8.560 8.994 -0.434 RESID 24 (E): N 120.830 120.830 120.064 0.766 RESID 24 (E): HA 3.917 3.917 3.811 0.106 RESID 24 (E): C 178.640 178.640 178.275 0.365 RESID 24 (E): CA 60.220 60.220 60.064 0.156 RESID 24 (E): CB 28.280 28.280 29.374 -1.094 RESID 24 (E): H 9.760 9.760 8.695 1.065 RESID 25 (N): N 120.570 120.570 118.055 2.515 RESID 25 (N): HA 4.525 4.525 4.474 0.051 RESID 25 (N): C 178.380 178.380 177.855 0.525 RESID 25 (N): CA 56.060 56.060 56.186 -0.126 RESID 25 (N): CB 38.450 38.450 38.285 0.165 RESID 25 (N): H 7.920 7.920 7.499 0.421 RESID 26 (V): N 121.710 121.710 119.833 1.877 RESID 26 (V): HA 3.397 3.397 3.601 -0.204 RESID 26 (V): C 177.950 177.950 178.031 -0.081 RESID 26 (V): CA 67.660 67.660 66.845 0.815 RESID 26 (V): CB 30.840 30.840 31.482 -0.642 RESID 26 (V): H 8.070 8.070 7.744 0.326 RESID 27 (K): N 118.860 118.860 119.689 -0.829 RESID 27 (K): HA 4.580 4.580 4.258 0.322 RESID 27 (K): C 180.550 180.550 179.000 1.550 RESID 27 (K): CA 59.250 59.250 59.333 -0.083 RESID 27 (K): CB 33.730 33.730 32.373 1.357 RESID 27 (K): H 8.560 8.560 7.992 0.568 RESID 28 (A): N 123.440 123.440 123.074 0.366 RESID 28 (A): HA 4.160 4.160 4.065 0.095 RESID 28 (A): C 180.300 180.300 179.069 1.231 RESID 28 (A): CA 55.370 55.370 55.031 0.340 RESID 28 (A): CB 17.710 17.710 18.364 -0.654 RESID 28 (A): H 8.060 8.060 8.601 -0.541 RESID 29 (K): N 119.940 119.940 119.813 0.127 RESID 29 (K): HA 4.207 4.207 3.872 0.335 RESID 29 (K): C 180.320 180.320 178.774 1.546 RESID 29 (K): CA 59.650 59.650 59.762 -0.112 RESID 29 (K): CB 33.290 33.290 32.211 1.079 RESID 29 (K): H 7.850 7.850 7.817 0.033 RESID 30 (I): N 121.080 121.080 119.354 1.726 RESID 30 (I): HA 3.507 3.507 3.555 -0.048 RESID 30 (I): C 178.310 178.310 178.029 0.281 RESID 30 (I): CA 66.150 66.150 64.963 1.188 RESID 30 (I): CB 36.800 36.800 37.520 -0.720 RESID 30 (I): H 8.280 8.280 7.640 0.640 RESID 31 (Q): N 123.490 123.490 119.857 3.633 RESID 31 (Q): HA 3.829 3.829 4.134 -0.305 RESID 31 (Q): C 178.890 178.890 177.999 0.891 RESID 31 (Q): CA 60.000 60.000 58.976 1.024 RESID 31 (Q): CB 27.720 27.720 28.562 -0.842 RESID 31 (Q): H 8.580 8.580 8.228 0.352 RESID 32 (D): N 119.360 119.360 118.507 0.853 RESID 32 (D): HA 4.354 4.354 4.493 -0.139 RESID 32 (D): C 177.250 177.250 178.430 -1.180 RESID 32 (D): CA 57.190 57.190 56.602 0.588 RESID 32 (D): CB 40.580 40.580 41.180 -0.600 RESID 32 (D): H 8.010 8.010 8.103 -0.093 RESID 33 (K): N 115.130 115.130 118.283 -3.153 RESID 33 (K): HA 4.337 4.337 4.317 0.019 RESID 33 (K): C 177.870 177.870 178.097 -0.227 RESID 33 (K): CA 58.050 58.050 57.956 0.094 RESID 33 (K): CB 34.170 34.170 33.691 0.478 RESID 33 (K): H 7.430 7.430 8.000 -0.570 RESID 34 (E): N 113.870 113.870 116.047 -2.177 RESID 34 (E): HA 4.625 4.625 4.514 0.111 RESID 34 (E): C 177.840 177.840 176.786 1.054 RESID 34 (E): CA 55.170 55.170 55.672 -0.502 RESID 34 (E): CB 32.660 32.660 30.989 1.671 RESID 34 (E): H 8.740 8.740 8.049 0.691 RESID 35 (G): N 108.650 108.650 107.297 1.353 RESID 35 (G): C 173.960 173.960 174.048 -0.088 RESID 35 (G): CA 46.080 46.080 45.131 0.949 RESID 35 (G): H 8.530 8.530 7.899 0.631 RESID 36 (I): N 119.880 119.880 122.020 -2.140 RESID 36 (I): HA 4.445 4.445 4.432 0.013 RESID 36 (I): C 173.590 173.590 173.937 -0.347 RESID 36 (I): CA 57.750 57.750 57.740 0.010 RESID 36 (I): CB 40.580 40.580 39.823 0.757 RESID 36 (I): H 6.150 6.150 7.505 -1.355 RESID 37 (P): HA 4.634 4.634 4.618 0.016 RESID 37 (P): C 176.940 176.940 176.023 0.917 RESID 37 (P): CA 61.660 61.660 62.268 -0.608 RESID 37 (P): CB 31.850 31.850 31.553 0.297 RESID 38 (P): HA 4.117 4.117 4.136 -0.019 RESID 38 (P): C 178.320 178.320 178.372 -0.052 RESID 38 (P): CA 66.260 66.260 65.769 0.491 RESID 38 (P): CB 32.890 32.890 31.940 0.950 RESID 39 (D): N 113.380 113.380 115.361 -1.981 RESID 39 (D): HA 4.430 4.430 4.214 0.216 RESID 39 (D): C 177.090 177.090 177.462 -0.372 RESID 39 (D): CA 55.640 55.640 56.858 -1.218 RESID 39 (D): CB 39.540 39.540 40.416 -0.876 RESID 39 (D): H 8.550 8.550 8.742 -0.192 RESID 40 (Q): N 116.780 116.780 115.087 1.693 RESID 40 (Q): HA 4.464 4.464 4.260 0.204 RESID 40 (Q): C 175.380 175.380 176.641 -1.261 RESID 40 (Q): CA 55.640 55.640 56.098 -0.458 RESID 40 (Q): CB 30.140 30.140 29.212 0.928 RESID 40 (Q): H 7.820 7.820 7.742 0.078 RESID 41 (Q): N 117.720 117.720 120.069 -2.349 RESID 41 (Q): HA 4.244 4.244 4.262 -0.018 RESID 41 (Q): C 176.300 176.300 175.322 0.978 RESID 41 (Q): CA 56.470 56.470 56.612 -0.142 RESID 41 (Q): CB 31.650 31.650 29.126 2.524 RESID 41 (Q): H 7.480 7.480 7.691 -0.211 RESID 42 (R): N 122.680 122.680 124.120 -1.440 RESID 42 (R): HA 4.500 4.500 4.590 -0.090 RESID 42 (R): C 174.050 174.050 174.103 -0.053 RESID 42 (R): CA 55.050 55.050 54.958 0.092 RESID 42 (R): CB 31.750 31.750 32.523 -0.773 RESID 42 (R): H 8.530 8.530 8.505 0.025 RESID 43 (L): N 124.040 124.040 126.573 -2.533 RESID 43 (L): C 175.290 175.290 174.910 0.380 RESID 43 (L): CA 52.980 52.980 53.861 -0.881 RESID 43 (L): CB 45.790 45.790 42.502 3.288 RESID 43 (L): H 8.820 8.820 8.871 -0.051 RESID 44 (I): N 121.920 121.920 125.387 -3.467 RESID 44 (I): HA 4.992 4.992 5.062 -0.070 RESID 44 (I): C 176.060 176.060 174.614 1.446 RESID 44 (I): CA 58.980 58.980 59.213 -0.233 RESID 44 (I): CB 41.420 41.420 39.029 2.391 RESID 44 (I): H 9.030 9.030 8.734 0.296 RESID 45 (F): N 125.390 125.390 128.317 -2.927 RESID 45 (F): HA 5.045 5.045 4.961 0.084 RESID 45 (F): C 174.470 174.470 174.310 0.160 RESID 45 (F): CA 57.020 57.020 55.733 1.287 RESID 45 (F): CB 43.760 43.760 43.224 0.536 RESID 45 (F): H 8.830 8.830 8.989 -0.159 RESID 46 (A): N 132.200 132.200 129.322 2.878 RESID 46 (A): HA 3.690 3.690 3.540 0.150 RESID 46 (A): C 177.290 177.290 177.431 -0.141 RESID 46 (A): CA 52.540 52.540 52.897 -0.357 RESID 46 (A): CB 16.570 16.570 16.303 0.267 RESID 46 (A): H 8.810 8.810 8.331 0.479 RESID 47 (G): N 102.340 102.340 105.103 -2.763 RESID 47 (G): C 173.810 173.810 174.362 -0.552 RESID 47 (G): CA 45.350 45.350 45.548 -0.198 RESID 47 (G): H 8.130 8.130 8.447 -0.317 RESID 48 (K): N 121.570 121.570 121.951 -0.381 RESID 48 (K): HA 4.622 4.622 4.672 -0.050 RESID 48 (K): C 174.700 174.700 174.966 -0.266 RESID 48 (K): CA 54.550 54.550 54.982 -0.432 RESID 48 (K): CB 34.530 34.530 34.665 -0.135 RESID 48 (K): H 7.980 7.980 7.874 0.106 RESID 49 (Q): N 122.410 122.410 124.121 -1.711 RESID 49 (Q): HA 4.560 4.560 4.897 -0.337 RESID 49 (Q): C 175.670 175.670 174.955 0.715 RESID 49 (Q): CA 55.740 55.740 55.582 0.158 RESID 49 (Q): CB 29.000 29.000 28.955 0.045 RESID 49 (Q): H 8.600 8.600 8.493 0.107 RESID 50 (L): N 125.520 125.520 127.363 -1.843 RESID 50 (L): HA 4.090 4.090 4.172 -0.082 RESID 50 (L): C 176.660 176.660 175.760 0.900 RESID 50 (L): CA 54.240 54.240 53.802 0.438 RESID 50 (L): CB 41.570 41.570 42.494 -0.924 RESID 50 (L): H 8.530 8.530 8.470 0.060 RESID 51 (E): N 122.940 122.940 123.696 -0.756 RESID 51 (E): HA 4.488 4.488 4.489 -0.001 RESID 51 (E): C 175.870 175.870 176.896 -1.026 RESID 51 (E): CA 55.960 55.960 55.696 0.264 RESID 51 (E): CB 31.570 31.570 31.524 0.046 RESID 51 (E): H 8.400 8.400 8.411 -0.011 RESID 52 (D): N 120.030 120.030 121.265 -1.235 RESID 52 (D): HA 4.359 4.359 4.607 -0.248 RESID 52 (D): C 177.330 177.330 177.413 -0.083 RESID 52 (D): CA 56.960 56.960 56.361 0.599 RESID 52 (D): CB 40.850 40.850 40.885 -0.035 RESID 52 (D): H 8.160 8.160 8.711 -0.551 RESID 53 (G): N 106.660 106.660 106.014 0.646 RESID 53 (G): C 174.870 174.870 174.330 0.540 RESID 53 (G): CA 45.170 45.170 44.983 0.187 RESID 53 (G): H 9.390 9.390 8.608 0.782 RESID 54 (R): N 119.050 119.050 121.887 -2.837 RESID 54 (R): HA 4.695 4.695 4.712 -0.017 RESID 54 (R): C 175.350 175.350 175.618 -0.268 RESID 54 (R): CA 54.390 54.390 54.628 -0.238 RESID 54 (R): CB 32.650 32.650 32.160 0.490 RESID 54 (R): H 7.460 7.460 7.487 -0.027 RESID 55 (T): N 108.400 108.400 113.399 -4.999 RESID 55 (T): HA 5.240 5.240 5.099 0.141 RESID 55 (T): C 176.560 176.560 176.141 0.419 RESID 55 (T): CA 59.690 59.690 60.271 -0.581 RESID 55 (T): CB 72.260 72.260 71.206 1.054 RESID 55 (T): H 8.730 8.730 9.254 -0.524 RESID 56 (L): N 117.920 117.920 120.787 -2.867 RESID 56 (L): HA 4.060 4.060 4.116 -0.056 RESID 56 (L): C 180.810 180.810 179.028 1.782 RESID 56 (L): CA 58.710 58.710 58.480 0.230 RESID 56 (L): CB 40.370 40.370 41.343 -0.973 RESID 56 (L): H 8.140 8.140 8.392 -0.252 RESID 57 (S): N 113.330 113.330 113.446 -0.116 RESID 57 (S): HA 4.370 4.370 4.329 0.041 RESID 57 (S): C 178.310 178.310 176.403 1.907 RESID 57 (S): CA 61.080 61.080 61.922 -0.842 RESID 57 (S): CB 62.530 62.530 62.857 -0.327 RESID 57 (S): H 8.470 8.470 8.414 0.056 RESID 58 (D): N 124.190 124.190 122.119 2.071 RESID 58 (D): HA 4.296 4.296 4.427 -0.131 RESID 58 (D): C 177.400 177.400 177.017 0.383 RESID 58 (D): CA 57.180 57.180 56.776 0.404 RESID 58 (D): CB 40.100 40.100 40.667 -0.567 RESID 58 (D): H 7.930 7.930 7.670 0.260 RESID 59 (Y): N 115.510 115.510 115.653 -0.143 RESID 59 (Y): HA 4.670 4.670 4.688 -0.018 RESID 59 (Y): C 174.700 174.700 174.803 -0.103 RESID 59 (Y): CA 58.250 58.250 57.214 1.036 RESID 59 (Y): CB 40.070 40.070 38.390 1.680 RESID 59 (Y): H 7.250 7.250 7.466 -0.216 RESID 60 (N): N 115.900 115.900 117.346 -1.446 RESID 60 (N): HA 4.355 4.355 4.409 -0.054 RESID 60 (N): C 174.340 174.340 175.156 -0.816 RESID 60 (N): CA 54.120 54.120 54.516 -0.396 RESID 60 (N): CB 37.410 37.410 37.582 -0.172 RESID 60 (N): H 8.150 8.150 7.891 0.259 RESID 61 (I): N 118.600 118.600 119.816 -1.216 RESID 61 (I): HA 3.393 3.393 3.703 -0.310 RESID 61 (I): C 174.610 174.610 175.729 -1.119 RESID 61 (I): CA 62.420 62.420 62.310 0.110 RESID 61 (I): CB 36.740 36.740 36.585 0.155 RESID 61 (I): H 7.250 7.250 8.413 -1.163 RESID 62 (Q): N 124.740 124.740 126.165 -1.425 RESID 62 (Q): HA 4.506 4.506 4.553 -0.047 RESID 62 (Q): C 175.970 175.970 174.937 1.033 RESID 62 (Q): CA 53.660 53.660 52.886 0.774 RESID 62 (Q): CB 31.650 31.650 31.821 -0.171 RESID 62 (Q): H 7.610 7.610 8.141 -0.531 RESID 63 (K): N 120.300 120.300 120.601 -0.301 RESID 63 (K): HA 4.001 4.001 3.788 0.213 RESID 63 (K): C 175.810 175.810 176.658 -0.848 RESID 63 (K): CA 57.790 57.790 58.048 -0.258 RESID 63 (K): CB 32.650 32.650 31.374 1.276 RESID 63 (K): H 8.490 8.490 8.670 -0.180 RESID 64 (E): N 113.950 113.950 116.799 -2.849 RESID 64 (E): HA 3.465 3.465 3.084 0.381 RESID 64 (E): C 175.250 175.250 175.116 0.134 RESID 64 (E): CA 57.890 57.890 57.376 0.514 RESID 64 (E): CB 25.900 25.900 28.359 -2.459 RESID 64 (E): H 9.280 9.280 8.457 0.823 RESID 65 (S): N 114.730 114.730 115.709 -0.979 RESID 65 (S): HA 4.640 4.640 4.265 0.375 RESID 65 (S): C 172.160 172.160 174.300 -2.140 RESID 65 (S): CA 60.890 60.890 60.051 0.839 RESID 65 (S): CB 64.910 64.910 63.214 1.696 RESID 65 (S): H 7.670 7.670 7.425 0.245 RESID 66 (T): N 117.110 117.110 122.401 -5.291 RESID 66 (T): HA 5.270 5.270 4.880 0.390 RESID 66 (T): C 173.950 173.950 174.110 -0.160 RESID 66 (T): CA 62.340 62.340 62.621 -0.281 RESID 66 (T): CB 70.080 70.080 69.840 0.240 RESID 66 (T): H 8.730 8.730 8.338 0.392 RESID 67 (L): N 127.110 127.110 127.416 -0.306 RESID 67 (L): HA 5.060 5.060 4.969 0.091 RESID 67 (L): C 175.770 175.770 175.464 0.306 RESID 67 (L): CA 53.900 53.900 53.492 0.408 RESID 67 (L): CB 44.260 44.260 43.502 0.758 RESID 67 (L): H 9.410 9.410 9.028 0.382 RESID 68 (H): N 118.380 118.380 124.494 -6.114 RESID 68 (H): HA 5.240 5.240 5.112 0.128 RESID 68 (H): C 173.150 173.150 174.204 -1.054 RESID 68 (H): CA 55.000 55.000 53.629 1.371 RESID 68 (H): CB 30.530 30.530 30.839 -0.309 RESID 68 (H): H 9.230 9.230 9.170 0.060 RESID 69 (L): N 124.460 124.460 131.326 -6.866 RESID 69 (L): HA 5.190 5.190 4.624 0.566 RESID 69 (L): C 175.270 175.270 174.950 0.320 RESID 69 (L): CA 53.890 53.890 54.693 -0.803 RESID 69 (L): CB 44.380 44.380 42.189 2.191 RESID 69 (L): H 8.340 8.340 7.883 0.457 RESID 70 (V): N 126.940 126.940 127.297 -0.357 RESID 70 (V): HA 4.350 4.350 4.020 0.330 RESID 70 (V): C 174.000 174.000 174.885 -0.885 RESID 70 (V): CA 60.800 60.800 61.403 -0.603 RESID 70 (V): CB 34.910 34.910 32.456 2.454 RESID 70 (V): H 9.200 9.200 8.963 0.237 RESID 71 (L): N 123.130 123.130 127.158 -4.028 RESID 71 (L): HA 5.060 5.060 4.340 0.720 RESID 71 (L): C 177.830 177.830 176.827 1.003 RESID 71 (L): CA 53.940 53.940 54.348 -0.408 RESID 71 (L): CB 42.850 42.850 42.742 0.108 RESID 71 (L): H 8.120 8.120 8.656 -0.536 RESID 72 (R): N 123.490 123.490 124.042 -0.552 RESID 72 (R): HA 4.301 4.301 4.342 -0.041 RESID 72 (R): C 175.350 175.350 175.700 -0.350 RESID 72 (R): CA 55.610 55.610 55.749 -0.139 RESID 72 (R): CB 31.350 31.350 30.780 0.570 RESID 72 (R): H 8.580 8.580 8.110 0.470 N HA C CA CB H RESID 3 (I): -3.457 0.099 -1.165 -0.249 0.747 0.118 RESID 4 (F): -4.165 0.853 0.168 -0.359 1.382 0.645 RESID 5 (V): -1.091 -0.235 0.055 -0.303 -0.006 0.568 RESID 6 (K): -0.989 0.325 0.985 0.004 -0.542 0.058 RESID 7 (T): -1.286 -0.111 0.464 0.265 -0.663 0.276 RESID 8 (L): 2.982 -0.123 0.171 -0.074 0.285 0.519 RESID 9 (T): -5.555 0.275 -0.006 -1.760 2.032 -0.241 RESID 10 (G): -1.088 ----- 0.154 0.245 ----- 0.034 RESID 11 (K): 0.459 -0.297 0.610 1.152 -1.447 -0.286 RESID 12 (T): 6.033 -0.153 0.859 1.006 -1.806 0.331 RESID 13 (I): 1.643 0.116 0.482 -1.130 -0.796 0.243 RESID 14 (T): -1.366 0.445 -0.355 -1.764 0.246 0.226 RESID 15 (L): -3.627 0.020 -1.595 -0.715 2.107 0.281 RESID 16 (E): -0.184 0.201 -0.057 -0.738 -1.378 -0.321 RESID 17 (V): 0.378 -0.001 -0.729 -0.970 1.211 0.070 RESID 18 (E): -2.474 0.120 0.464 0.312 -0.353 0.133 RESID 19 (P): ----- -0.003 -3.218 -0.672 0.065 ----- RESID 20 (S): -6.722 0.056 0.467 -1.138 0.478 -1.055 RESID 21 (D): 0.079 -0.033 0.536 0.831 -0.772 0.399 RESID 22 (T): -4.178 0.408 0.876 -1.884 0.970 -0.518 RESID 23 (I): -2.435 -0.075 1.399 -0.626 -2.643 -0.434 RESID 24 (E): 0.766 0.106 0.365 0.156 -1.094 1.065 RESID 25 (N): 2.515 0.051 0.525 -0.126 0.165 0.421 RESID 26 (V): 1.877 -0.204 -0.081 0.815 -0.642 0.326 RESID 27 (K): -0.829 0.322 1.550 -0.083 1.357 0.568 RESID 28 (A): 0.366 0.095 1.231 0.340 -0.654 -0.541 RESID 29 (K): 0.127 0.335 1.546 -0.112 1.079 0.033 RESID 30 (I): 1.726 -0.048 0.281 1.188 -0.720 0.640 RESID 31 (Q): 3.633 -0.305 0.891 1.024 -0.842 0.352 RESID 32 (D): 0.853 -0.139 -1.180 0.588 -0.600 -0.093 RESID 33 (K): -3.153 0.019 -0.227 0.094 0.478 -0.570 RESID 34 (E): -2.177 0.111 1.054 -0.502 1.671 0.691 RESID 35 (G): 1.353 ----- -0.088 0.949 ----- 0.631 RESID 36 (I): -2.140 0.013 -0.347 0.010 0.757 -1.355 RESID 37 (P): ----- 0.016 0.917 -0.608 0.297 ----- RESID 38 (P): ----- -0.019 -0.052 0.491 0.950 ----- RESID 39 (D): -1.981 0.216 -0.372 -1.218 -0.876 -0.192 RESID 40 (Q): 1.693 0.204 -1.261 -0.458 0.928 0.078 RESID 41 (Q): -2.349 -0.018 0.978 -0.142 2.524 -0.211 RESID 42 (R): -1.440 -0.090 -0.053 0.092 -0.773 0.025 RESID 43 (L): -2.533 ----- 0.380 -0.881 3.288 -0.051 RESID 44 (I): -3.467 -0.070 1.446 -0.233 2.391 0.296 RESID 45 (F): -2.927 0.084 0.160 1.287 0.536 -0.159 RESID 46 (A): 2.878 0.150 -0.141 -0.357 0.267 0.479 RESID 47 (G): -2.763 ----- -0.552 -0.198 ----- -0.317 RESID 48 (K): -0.381 -0.050 -0.266 -0.432 -0.135 0.106 RESID 49 (Q): -1.711 -0.337 0.715 0.158 0.045 0.107 RESID 50 (L): -1.843 -0.082 0.900 0.438 -0.924 0.060 RESID 51 (E): -0.756 -0.001 -1.026 0.264 0.046 -0.011 RESID 52 (D): -1.235 -0.248 -0.083 0.599 -0.035 -0.551 RESID 53 (G): 0.646 ----- 0.540 0.187 ----- 0.782 RESID 54 (R): -2.837 -0.017 -0.268 -0.238 0.490 -0.027 RESID 55 (T): -4.999 0.141 0.419 -0.581 1.054 -0.524 RESID 56 (L): -2.867 -0.056 1.782 0.230 -0.973 -0.252 RESID 57 (S): -0.116 0.041 1.907 -0.842 -0.327 0.056 RESID 58 (D): 2.071 -0.131 0.383 0.404 -0.567 0.260 RESID 59 (Y): -0.143 -0.018 -0.103 1.036 1.680 -0.216 RESID 60 (N): -1.446 -0.054 -0.816 -0.396 -0.172 0.259 RESID 61 (I): -1.216 -0.310 -1.119 0.110 0.155 -1.163 RESID 62 (Q): -1.425 -0.047 1.033 0.774 -0.171 -0.531 RESID 63 (K): -0.301 0.213 -0.848 -0.258 1.276 -0.180 RESID 64 (E): -2.849 0.381 0.134 0.514 -2.459 0.823 RESID 65 (S): -0.979 0.375 -2.140 0.839 1.696 0.245 RESID 66 (T): -5.291 0.390 -0.160 -0.281 0.240 0.392 RESID 67 (L): -0.306 0.091 0.306 0.408 0.758 0.382 RESID 68 (H): -6.114 0.128 -1.054 1.371 -0.309 0.060 RESID 69 (L): -6.866 0.566 0.320 -0.803 2.191 0.457 RESID 70 (V): -0.357 0.330 -0.885 -0.603 2.454 0.237 RESID 71 (L): -4.028 0.720 1.003 -0.408 0.108 -0.536 RESID 72 (R): -0.552 -0.041 -0.350 -0.139 0.570 0.470 DATA CS_STAT_INFO N RMS: 2.747 ppm Count: 68 Average Difference: 1.158 +/- 2.509 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 74 Average Difference: -0.098 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.926 ppm Count: 71 Average Difference: -0.130 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 0.722 ppm Count: 71 Average Difference: 0.053 +/- 0.725 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 67 Average Difference: -0.251 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 68 Average Difference: -0.063 +/- 0.464 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.419 1.801 RESID 2 (Q): HA 5.249 5.249 5.007 0.242 RESID 2 (Q): C 175.920 175.920 175.829 0.091 RESID 2 (Q): CA 55.080 55.080 55.592 -0.512 RESID 2 (Q): CB 30.760 30.760 29.432 1.328 RESID 2 (Q): H 8.900 8.900 8.587 0.313 RESID 3 (I): N 115.340 115.340 117.220 -1.880 RESID 3 (I): HA 4.213 4.213 4.725 -0.512 RESID 3 (I): C 172.450 172.450 174.267 -1.817 RESID 3 (I): CA 59.570 59.570 59.033 0.537 RESID 3 (I): CB 42.210 42.210 40.577 1.633 RESID 3 (I): H 8.320 8.320 8.530 -0.210 RESID 4 (F): N 118.110 118.110 120.742 -2.632 RESID 4 (F): HA 5.630 5.630 5.296 0.334 RESID 4 (F): C 175.320 175.320 175.232 0.088 RESID 4 (F): CA 55.210 55.210 55.712 -0.502 RESID 4 (F): CB 41.480 41.480 41.757 -0.277 RESID 4 (F): H 8.610 8.610 8.592 0.018 RESID 5 (V): N 121.000 121.000 121.632 -0.632 RESID 5 (V): HA 4.725 4.725 4.884 -0.159 RESID 5 (V): C 174.870 174.870 174.839 0.031 RESID 5 (V): CA 60.620 60.620 61.256 -0.636 RESID 5 (V): CB 34.230 34.230 33.854 0.376 RESID 5 (V): H 9.300 9.300 9.093 0.207 RESID 6 (K): N 127.520 127.520 129.131 -1.611 RESID 6 (K): HA 5.367 5.367 4.699 0.668 RESID 6 (K): C 177.140 177.140 176.129 1.011 RESID 6 (K): CA 54.520 54.520 54.602 -0.082 RESID 6 (K): CB 35.050 35.050 34.068 0.982 RESID 6 (K): H 8.820 8.820 8.660 0.160 RESID 7 (T): N 115.400 115.400 117.761 -2.361 RESID 7 (T): HA 4.970 4.970 4.395 0.575 RESID 7 (T): C 176.910 176.910 176.044 0.866 RESID 7 (T): CA 60.470 60.470 59.986 0.484 RESID 7 (T): CB 70.630 70.630 70.067 0.563 RESID 7 (T): H 8.730 8.730 8.005 0.725 RESID 8 (L): N 121.330 121.330 122.911 -1.581 RESID 8 (L): HA 4.310 4.310 3.983 0.327 RESID 8 (L): C 178.800 178.800 177.498 1.302 RESID 8 (L): CA 57.580 57.580 57.582 -0.002 RESID 8 (L): CB 41.970 41.970 41.752 0.218 RESID 8 (L): H 9.100 9.100 8.406 0.694 RESID 9 (T): N 105.590 105.590 106.759 -1.169 RESID 9 (T): HA 4.428 4.428 4.286 0.142 RESID 9 (T): C 175.520 175.520 175.267 0.253 RESID 9 (T): CA 61.400 61.400 62.021 -0.621 RESID 9 (T): CB 69.140 69.140 68.618 0.521 RESID 9 (T): H 7.630 7.630 7.731 -0.101 RESID 10 (G): N 108.890 108.890 110.340 -1.450 RESID 10 (G): C 174.070 174.070 173.880 0.190 RESID 10 (G): CA 45.460 45.460 44.849 0.612 RESID 10 (G): H 7.810 7.810 7.694 0.116 RESID 11 (K): N 121.600 121.600 121.327 0.273 RESID 11 (K): HA 4.361 4.361 4.401 -0.040 RESID 11 (K): C 175.940 175.940 175.143 0.797 RESID 11 (K): CA 56.280 56.280 56.197 0.083 RESID 11 (K): CB 33.200 33.200 32.833 0.367 RESID 11 (K): H 7.280 7.280 7.860 -0.580 RESID 12 (T): N 120.440 120.440 115.721 4.719 RESID 12 (T): HA 5.046 5.046 5.092 -0.046 RESID 12 (T): C 174.320 174.320 173.912 0.408 RESID 12 (T): CA 62.390 62.390 61.618 0.772 RESID 12 (T): CB 69.910 69.910 70.953 -1.043 RESID 12 (T): H 8.650 8.650 8.180 0.470 RESID 13 (I): N 127.110 127.110 125.422 1.688 RESID 13 (I): HA 4.544 4.544 4.578 -0.034 RESID 13 (I): C 175.220 175.220 174.760 0.460 RESID 13 (I): CA 59.980 59.980 60.451 -0.471 RESID 13 (I): CB 40.950 40.950 41.220 -0.270 RESID 13 (I): H 9.450 9.450 8.666 0.784 RESID 14 (T): N 121.520 121.520 121.885 -0.365 RESID 14 (T): HA 4.964 4.964 5.123 -0.159 RESID 14 (T): C 173.790 173.790 174.145 -0.355 RESID 14 (T): CA 61.940 61.940 61.599 0.341 RESID 14 (T): CB 69.650 69.650 69.934 -0.284 RESID 14 (T): H 8.710 8.710 8.483 0.227 RESID 15 (L): N 124.800 124.800 125.326 -0.526 RESID 15 (L): HA 4.780 4.780 4.803 -0.023 RESID 15 (L): C 174.670 174.670 174.474 0.196 RESID 15 (L): CA 52.830 52.830 53.721 -0.891 RESID 15 (L): CB 47.070 47.070 46.801 0.269 RESID 15 (L): H 8.710 8.710 8.435 0.275 RESID 16 (E): N 122.160 122.160 122.865 -0.705 RESID 16 (E): HA 4.917 4.917 4.944 -0.027 RESID 16 (E): C 175.860 175.860 175.493 0.367 RESID 16 (E): CA 54.820 54.820 55.015 -0.195 RESID 16 (E): CB 29.450 29.450 29.758 -0.307 RESID 16 (E): H 8.140 8.140 8.556 -0.416 RESID 17 (V): N 117.210 117.210 120.679 -3.469 RESID 17 (V): HA 4.714 4.714 4.997 -0.283 RESID 17 (V): C 174.160 174.160 175.162 -1.002 RESID 17 (V): CA 58.430 58.430 59.187 -0.757 RESID 17 (V): CB 36.400 36.400 35.292 1.108 RESID 17 (V): H 8.900 8.900 8.496 0.404 RESID 18 (E): N 118.990 118.990 120.390 -1.400 RESID 18 (E): HA 5.079 5.079 4.658 0.421 RESID 18 (E): C 176.160 176.160 174.914 1.246 RESID 18 (E): CA 52.720 52.720 52.820 -0.100 RESID 18 (E): CB 30.310 30.310 30.652 -0.342 RESID 18 (E): H 8.640 8.640 8.112 0.528 RESID 19 (P): HA 4.141 4.141 4.473 -0.332 RESID 19 (P): C 175.310 175.310 178.066 -2.756 RESID 19 (P): CA 65.470 65.470 64.877 0.593 RESID 19 (P): CB 31.950 31.950 32.574 -0.624 RESID 20 (S): N 103.400 103.400 113.568 -10.168 RESID 20 (S): HA 4.370 4.370 4.207 0.163 RESID 20 (S): C 174.660 174.660 174.575 0.085 RESID 20 (S): CA 57.400 57.400 60.620 -3.220 RESID 20 (S): CB 63.370 63.370 62.903 0.467 RESID 20 (S): H 7.040 7.040 8.279 -1.239 RESID 21 (D): N 123.480 123.480 121.757 1.723 RESID 21 (D): HA 4.695 4.695 4.732 -0.037 RESID 21 (D): C 176.360 176.360 176.096 0.264 RESID 21 (D): CA 55.700 55.700 54.561 1.139 RESID 21 (D): CB 40.800 40.800 41.512 -0.712 RESID 21 (D): H 8.030 8.030 7.959 0.071 RESID 22 (T): N 108.800 108.800 114.083 -5.283 RESID 22 (T): HA 4.920 4.920 4.603 0.317 RESID 22 (T): C 176.750 176.750 176.143 0.607 RESID 22 (T): CA 59.690 59.690 61.267 -1.577 RESID 22 (T): CB 71.200 71.200 70.859 0.341 RESID 22 (T): H 7.900 7.900 8.185 -0.285 RESID 23 (I): N 121.190 121.190 121.830 -0.640 RESID 23 (I): HA 3.657 3.657 3.779 -0.122 RESID 23 (I): C 179.040 179.040 177.922 1.118 RESID 23 (I): CA 62.260 62.260 62.603 -0.343 RESID 23 (I): CB 34.350 34.350 36.257 -1.907 RESID 23 (I): H 8.560 8.560 9.280 -0.720 RESID 24 (E): N 120.830 120.830 120.619 0.211 RESID 24 (E): HA 3.917 3.917 3.925 -0.008 RESID 24 (E): C 178.640 178.640 178.672 -0.032 RESID 24 (E): CA 60.220 60.220 60.132 0.088 RESID 24 (E): CB 28.280 28.280 29.445 -1.165 RESID 24 (E): H 9.760 9.760 8.084 1.676 RESID 25 (N): N 120.570 120.570 118.674 1.896 RESID 25 (N): HA 4.525 4.525 4.471 0.054 RESID 25 (N): C 178.380 178.380 178.003 0.377 RESID 25 (N): CA 56.060 56.060 55.962 0.098 RESID 25 (N): CB 38.450 38.450 38.034 0.416 RESID 25 (N): H 7.920 7.920 7.850 0.070 RESID 26 (V): N 121.710 121.710 120.774 0.936 RESID 26 (V): HA 3.397 3.397 3.529 -0.132 RESID 26 (V): C 177.950 177.950 177.648 0.302 RESID 26 (V): CA 67.660 67.660 66.781 0.879 RESID 26 (V): CB 30.840 30.840 31.008 -0.168 RESID 26 (V): H 8.070 8.070 8.229 -0.159 RESID 27 (K): N 118.860 118.860 119.887 -1.027 RESID 27 (K): HA 4.580 4.580 4.232 0.348 RESID 27 (K): C 180.550 180.550 179.268 1.282 RESID 27 (K): CA 59.250 59.250 59.752 -0.502 RESID 27 (K): CB 33.730 33.730 32.190 1.540 RESID 27 (K): H 8.560 8.560 8.236 0.324 RESID 28 (A): N 123.440 123.440 119.096 4.344 RESID 28 (A): HA 4.160 4.160 4.178 -0.018 RESID 28 (A): C 180.300 180.300 179.062 1.238 RESID 28 (A): CA 55.370 55.370 54.304 1.066 RESID 28 (A): CB 17.710 17.710 18.490 -0.780 RESID 28 (A): H 8.060 8.060 8.030 0.030 RESID 29 (K): N 119.940 119.940 120.923 -0.983 RESID 29 (K): HA 4.207 4.207 4.064 0.143 RESID 29 (K): C 180.320 180.320 178.770 1.550 RESID 29 (K): CA 59.650 59.650 59.336 0.314 RESID 29 (K): CB 33.290 33.290 32.468 0.822 RESID 29 (K): H 7.850 7.850 7.493 0.357 RESID 30 (I): N 121.080 121.080 119.651 1.429 RESID 30 (I): HA 3.507 3.507 3.574 -0.067 RESID 30 (I): C 178.310 178.310 177.683 0.627 RESID 30 (I): CA 66.150 66.150 65.492 0.658 RESID 30 (I): CB 36.800 36.800 36.703 0.097 RESID 30 (I): H 8.280 8.280 8.591 -0.311 RESID 31 (Q): N 123.490 123.490 119.010 4.480 RESID 31 (Q): HA 3.829 3.829 4.069 -0.240 RESID 31 (Q): C 178.890 178.890 178.006 0.884 RESID 31 (Q): CA 60.000 60.000 59.198 0.802 RESID 31 (Q): CB 27.720 27.720 28.458 -0.738 RESID 31 (Q): H 8.580 8.580 7.895 0.685 RESID 32 (D): N 119.360 119.360 119.026 0.334 RESID 32 (D): HA 4.354 4.354 4.373 -0.019 RESID 32 (D): C 177.250 177.250 178.321 -1.071 RESID 32 (D): CA 57.190 57.190 56.662 0.528 RESID 32 (D): CB 40.580 40.580 40.951 -0.371 RESID 32 (D): H 8.010 8.010 7.724 0.286 RESID 33 (K): N 115.130 115.130 118.539 -3.409 RESID 33 (K): HA 4.337 4.337 4.197 0.140 RESID 33 (K): C 177.870 177.870 178.069 -0.199 RESID 33 (K): CA 58.050 58.050 57.454 0.596 RESID 33 (K): CB 34.170 34.170 33.147 1.023 RESID 33 (K): H 7.430 7.430 7.925 -0.495 RESID 34 (E): N 113.870 113.870 115.201 -1.331 RESID 34 (E): HA 4.625 4.625 4.525 0.100 RESID 34 (E): C 177.840 177.840 175.669 2.171 RESID 34 (E): CA 55.170 55.170 55.694 -0.524 RESID 34 (E): CB 32.660 32.660 31.152 1.508 RESID 34 (E): H 8.740 8.740 7.788 0.952 RESID 35 (G): N 108.650 108.650 108.259 0.391 RESID 35 (G): C 173.960 173.960 174.702 -0.742 RESID 35 (G): CA 46.080 46.080 45.853 0.227 RESID 35 (G): H 8.530 8.530 7.906 0.624 RESID 36 (I): N 119.880 119.880 121.590 -1.710 RESID 36 (I): HA 4.445 4.445 4.288 0.157 RESID 36 (I): C 173.590 173.590 174.166 -0.576 RESID 36 (I): CA 57.750 57.750 58.446 -0.696 RESID 36 (I): CB 40.580 40.580 37.782 2.798 RESID 36 (I): H 6.150 6.150 7.625 -1.475 RESID 37 (P): HA 4.634 4.634 4.678 -0.044 RESID 37 (P): C 176.940 176.940 176.182 0.758 RESID 37 (P): CA 61.660 61.660 61.524 0.136 RESID 37 (P): CB 31.850 31.850 31.520 0.330 RESID 38 (P): HA 4.117 4.117 4.160 -0.043 RESID 38 (P): C 178.320 178.320 178.152 0.168 RESID 38 (P): CA 66.260 66.260 65.516 0.744 RESID 38 (P): CB 32.890 32.890 31.811 1.079 RESID 39 (D): N 113.380 113.380 117.641 -4.261 RESID 39 (D): HA 4.430 4.430 4.243 0.187 RESID 39 (D): C 177.090 177.090 178.033 -0.943 RESID 39 (D): CA 55.640 55.640 57.123 -1.483 RESID 39 (D): CB 39.540 39.540 40.326 -0.786 RESID 39 (D): H 8.550 8.550 8.569 -0.019 RESID 40 (Q): N 116.780 116.780 116.723 0.057 RESID 40 (Q): HA 4.464 4.464 4.316 0.148 RESID 40 (Q): C 175.380 175.380 176.676 -1.296 RESID 40 (Q): CA 55.640 55.640 56.153 -0.513 RESID 40 (Q): CB 30.140 30.140 29.041 1.099 RESID 40 (Q): H 7.820 7.820 8.065 -0.245 RESID 41 (Q): N 117.720 117.720 119.496 -1.776 RESID 41 (Q): HA 4.244 4.244 4.434 -0.190 RESID 41 (Q): C 176.300 176.300 174.895 1.405 RESID 41 (Q): CA 56.470 56.470 55.676 0.794 RESID 41 (Q): CB 31.650 31.650 29.218 2.433 RESID 41 (Q): H 7.480 7.480 7.435 0.045 RESID 42 (R): N 122.680 122.680 125.185 -2.505 RESID 42 (R): HA 4.500 4.500 4.404 0.096 RESID 42 (R): C 174.050 174.050 174.244 -0.194 RESID 42 (R): CA 55.050 55.050 56.089 -1.039 RESID 42 (R): CB 31.750 31.750 32.113 -0.363 RESID 42 (R): H 8.530 8.530 7.856 0.674 RESID 43 (L): N 124.040 124.040 125.877 -1.837 RESID 43 (L): C 175.290 175.290 176.005 -0.715 RESID 43 (L): CA 52.980 52.980 54.130 -1.150 RESID 43 (L): CB 45.790 45.790 43.582 2.208 RESID 43 (L): H 8.820 8.820 8.657 0.163 RESID 44 (I): N 121.920 121.920 123.620 -1.700 RESID 44 (I): HA 4.992 4.992 4.840 0.152 RESID 44 (I): C 176.060 176.060 174.345 1.715 RESID 44 (I): CA 58.980 58.980 60.695 -1.715 RESID 44 (I): CB 41.420 41.420 42.041 -0.621 RESID 44 (I): H 9.030 9.030 8.293 0.737 RESID 45 (F): N 125.390 125.390 127.545 -2.155 RESID 45 (F): HA 5.045 5.045 5.050 -0.005 RESID 45 (F): C 174.470 174.470 174.849 -0.379 RESID 45 (F): CA 57.020 57.020 56.204 0.816 RESID 45 (F): CB 43.760 43.760 42.986 0.774 RESID 45 (F): H 8.830 8.830 8.818 0.012 RESID 46 (A): N 132.200 132.200 130.235 1.965 RESID 46 (A): HA 3.690 3.690 3.634 0.056 RESID 46 (A): C 177.290 177.290 177.326 -0.036 RESID 46 (A): CA 52.540 52.540 52.721 -0.181 RESID 46 (A): CB 16.570 16.570 16.341 0.229 RESID 46 (A): H 8.810 8.810 8.976 -0.166 RESID 47 (G): N 102.340 102.340 104.297 -1.957 RESID 47 (G): C 173.810 173.810 174.163 -0.353 RESID 47 (G): CA 45.350 45.350 45.485 -0.135 RESID 47 (G): H 8.130 8.130 8.531 -0.401 RESID 48 (K): N 121.570 121.570 121.041 0.529 RESID 48 (K): HA 4.622 4.622 4.628 -0.006 RESID 48 (K): C 174.700 174.700 175.852 -1.152 RESID 48 (K): CA 54.550 54.550 54.859 -0.309 RESID 48 (K): CB 34.530 34.530 34.429 0.101 RESID 48 (K): H 7.980 7.980 7.993 -0.013 RESID 49 (Q): N 122.410 122.410 123.682 -1.272 RESID 49 (Q): HA 4.560 4.560 4.742 -0.182 RESID 49 (Q): C 175.670 175.670 176.137 -0.467 RESID 49 (Q): CA 55.740 55.740 55.862 -0.122 RESID 49 (Q): CB 29.000 29.000 29.369 -0.369 RESID 49 (Q): H 8.600 8.600 8.604 -0.004 RESID 50 (L): N 125.520 125.520 125.927 -0.407 RESID 50 (L): HA 4.090 4.090 3.875 0.215 RESID 50 (L): C 176.660 176.660 176.103 0.557 RESID 50 (L): CA 54.240 54.240 54.221 0.019 RESID 50 (L): CB 41.570 41.570 41.618 -0.048 RESID 50 (L): H 8.530 8.530 8.291 0.239 RESID 51 (E): N 122.940 122.940 123.940 -1.000 RESID 51 (E): HA 4.488 4.488 4.574 -0.087 RESID 51 (E): C 175.870 175.870 176.629 -0.759 RESID 51 (E): CA 55.960 55.960 55.291 0.669 RESID 51 (E): CB 31.570 31.570 31.460 0.110 RESID 51 (E): H 8.400 8.400 8.813 -0.413 RESID 52 (D): N 120.030 120.030 125.163 -5.133 RESID 52 (D): HA 4.359 4.359 4.380 -0.021 RESID 52 (D): C 177.330 177.330 177.708 -0.378 RESID 52 (D): CA 56.960 56.960 57.365 -0.405 RESID 52 (D): CB 40.850 40.850 40.776 0.074 RESID 52 (D): H 8.160 8.160 8.866 -0.706 RESID 53 (G): N 106.660 106.660 104.910 1.750 RESID 53 (G): C 174.870 174.870 174.157 0.713 RESID 53 (G): CA 45.170 45.170 44.958 0.212 RESID 53 (G): H 9.390 9.390 8.446 0.944 RESID 54 (R): N 119.050 119.050 120.148 -1.098 RESID 54 (R): HA 4.695 4.695 4.719 -0.024 RESID 54 (R): C 175.350 175.350 174.831 0.519 RESID 54 (R): CA 54.390 54.390 54.096 0.294 RESID 54 (R): CB 32.650 32.650 33.730 -1.080 RESID 54 (R): H 7.460 7.460 7.434 0.026 RESID 55 (T): N 108.400 108.400 112.343 -3.943 RESID 55 (T): HA 5.240 5.240 5.125 0.115 RESID 55 (T): C 176.560 176.560 176.163 0.397 RESID 55 (T): CA 59.690 59.690 60.122 -0.432 RESID 55 (T): CB 72.260 72.260 71.326 0.934 RESID 55 (T): H 8.730 8.730 8.655 0.075 RESID 56 (L): N 117.920 117.920 122.167 -4.247 RESID 56 (L): HA 4.060 4.060 3.952 0.108 RESID 56 (L): C 180.810 180.810 178.951 1.859 RESID 56 (L): CA 58.710 58.710 58.217 0.493 RESID 56 (L): CB 40.370 40.370 41.526 -1.156 RESID 56 (L): H 8.140 8.140 8.896 -0.756 RESID 57 (S): N 113.330 113.330 114.569 -1.239 RESID 57 (S): HA 4.370 4.370 4.180 0.190 RESID 57 (S): C 178.310 178.310 176.884 1.426 RESID 57 (S): CA 61.080 61.080 61.629 -0.549 RESID 57 (S): CB 62.530 62.530 62.614 -0.084 RESID 57 (S): H 8.470 8.470 8.283 0.187 RESID 58 (D): N 124.190 124.190 123.642 0.548 RESID 58 (D): HA 4.296 4.296 4.330 -0.034 RESID 58 (D): C 177.400 177.400 177.183 0.217 RESID 58 (D): CA 57.180 57.180 56.932 0.248 RESID 58 (D): CB 40.100 40.100 40.306 -0.206 RESID 58 (D): H 7.930 7.930 7.747 0.183 RESID 59 (Y): N 115.510 115.510 115.464 0.046 RESID 59 (Y): HA 4.670 4.670 4.612 0.058 RESID 59 (Y): C 174.700 174.700 175.051 -0.351 RESID 59 (Y): CA 58.250 58.250 57.484 0.766 RESID 59 (Y): CB 40.070 40.070 38.025 2.045 RESID 59 (Y): H 7.250 7.250 7.359 -0.109 RESID 60 (N): N 115.900 115.900 115.421 0.479 RESID 60 (N): HA 4.355 4.355 4.331 0.024 RESID 60 (N): C 174.340 174.340 174.267 0.073 RESID 60 (N): CA 54.120 54.120 53.958 0.162 RESID 60 (N): CB 37.410 37.410 37.901 -0.491 RESID 60 (N): H 8.150 8.150 7.776 0.374 RESID 61 (I): N 118.600 118.600 119.410 -0.810 RESID 61 (I): HA 3.393 3.393 3.714 -0.321 RESID 61 (I): C 174.610 174.610 175.657 -1.047 RESID 61 (I): CA 62.420 62.420 61.738 0.682 RESID 61 (I): CB 36.740 36.740 37.773 -1.033 RESID 61 (I): H 7.250 7.250 7.647 -0.397 RESID 62 (Q): N 124.740 124.740 126.145 -1.405 RESID 62 (Q): HA 4.506 4.506 4.620 -0.114 RESID 62 (Q): C 175.970 175.970 176.094 -0.124 RESID 62 (Q): CA 53.660 53.660 52.954 0.706 RESID 62 (Q): CB 31.650 31.650 30.688 0.962 RESID 62 (Q): H 7.610 7.610 8.065 -0.455 RESID 63 (K): N 120.300 120.300 125.412 -5.112 RESID 63 (K): HA 4.001 4.001 3.828 0.173 RESID 63 (K): C 175.810 175.810 176.801 -0.991 RESID 63 (K): CA 57.790 57.790 58.172 -0.383 RESID 63 (K): CB 32.650 32.650 32.044 0.606 RESID 63 (K): H 8.490 8.490 8.809 -0.319 RESID 64 (E): N 113.950 113.950 120.194 -6.244 RESID 64 (E): HA 3.465 3.465 3.572 -0.107 RESID 64 (E): C 175.250 175.250 175.775 -0.525 RESID 64 (E): CA 57.890 57.890 58.066 -0.176 RESID 64 (E): CB 25.900 25.900 29.215 -3.316 RESID 64 (E): H 9.280 9.280 8.838 0.442 RESID 65 (S): N 114.730 114.730 114.998 -0.268 RESID 65 (S): HA 4.640 4.640 4.717 -0.077 RESID 65 (S): C 172.160 172.160 174.125 -1.965 RESID 65 (S): CA 60.890 60.890 59.248 1.642 RESID 65 (S): CB 64.910 64.910 65.125 -0.215 RESID 65 (S): H 7.670 7.670 7.895 -0.225 RESID 66 (T): N 117.110 117.110 117.414 -0.304 RESID 66 (T): HA 5.270 5.270 5.213 0.057 RESID 66 (T): C 173.950 173.950 174.197 -0.247 RESID 66 (T): CA 62.340 62.340 62.008 0.332 RESID 66 (T): CB 70.080 70.080 70.137 -0.057 RESID 66 (T): H 8.730 8.730 8.390 0.340 RESID 67 (L): N 127.110 127.110 127.827 -0.717 RESID 67 (L): HA 5.060 5.060 5.317 -0.257 RESID 67 (L): C 175.770 175.770 175.810 -0.040 RESID 67 (L): CA 53.900 53.900 54.375 -0.475 RESID 67 (L): CB 44.260 44.260 43.692 0.568 RESID 67 (L): H 9.410 9.410 9.004 0.406 RESID 68 (H): N 118.380 118.380 118.352 0.028 RESID 68 (H): HA 5.240 5.240 5.478 -0.238 RESID 68 (H): C 173.150 173.150 174.041 -0.891 RESID 68 (H): CA 55.000 55.000 54.203 0.797 RESID 68 (H): CB 30.530 30.530 34.168 -3.638 RESID 68 (H): H 9.230 9.230 9.121 0.109 RESID 69 (L): N 124.460 124.460 122.213 2.247 RESID 69 (L): HA 5.190 5.190 4.972 0.218 RESID 69 (L): C 175.270 175.270 174.376 0.894 RESID 69 (L): CA 53.890 53.890 55.319 -1.429 RESID 69 (L): CB 44.380 44.380 45.519 -1.139 RESID 69 (L): H 8.340 8.340 7.473 0.867 RESID 70 (V): N 126.940 126.940 125.348 1.592 RESID 70 (V): HA 4.350 4.350 4.478 -0.128 RESID 70 (V): C 174.000 174.000 174.657 -0.657 RESID 70 (V): CA 60.800 60.800 60.652 0.148 RESID 70 (V): CB 34.910 34.910 34.351 0.559 RESID 70 (V): H 9.200 9.200 7.962 1.238 RESID 71 (L): N 123.130 123.130 124.209 -1.079 RESID 71 (L): HA 5.060 5.060 4.730 0.330 RESID 71 (L): C 177.830 177.830 177.173 0.657 RESID 71 (L): CA 53.940 53.940 54.234 -0.294 RESID 71 (L): CB 42.850 42.850 42.210 0.640 RESID 71 (L): H 8.120 8.120 8.363 -0.243 RESID 72 (R): N 123.490 123.490 123.788 -0.298 RESID 72 (R): HA 4.301 4.301 4.361 -0.060 RESID 72 (R): C 175.350 175.350 176.289 -0.939 RESID 72 (R): CA 55.610 55.610 55.648 -0.038 RESID 72 (R): CB 31.350 31.350 30.851 0.499 RESID 72 (R): H 8.580 8.580 8.128 0.452 N HA C CA CB H RESID 3 (I): -1.880 -0.512 -1.817 0.537 1.633 -0.210 RESID 4 (F): -2.632 0.334 0.088 -0.502 -0.277 0.018 RESID 5 (V): -0.632 -0.159 0.031 -0.636 0.376 0.207 RESID 6 (K): -1.611 0.668 1.011 -0.082 0.982 0.160 RESID 7 (T): -2.361 0.575 0.866 0.484 0.563 0.725 RESID 8 (L): -1.581 0.327 1.302 -0.002 0.218 0.694 RESID 9 (T): -1.169 0.142 0.253 -0.621 0.521 -0.101 RESID 10 (G): -1.450 ----- 0.190 0.612 ----- 0.116 RESID 11 (K): 0.273 -0.040 0.797 0.083 0.367 -0.580 RESID 12 (T): 4.719 -0.046 0.408 0.772 -1.043 0.470 RESID 13 (I): 1.688 -0.034 0.460 -0.471 -0.270 0.784 RESID 14 (T): -0.365 -0.159 -0.355 0.341 -0.284 0.227 RESID 15 (L): -0.526 -0.023 0.196 -0.891 0.269 0.275 RESID 16 (E): -0.705 -0.027 0.367 -0.195 -0.307 -0.416 RESID 17 (V): -3.469 -0.283 -1.002 -0.757 1.108 0.404 RESID 18 (E): -1.400 0.421 1.246 -0.100 -0.342 0.528 RESID 19 (P): ----- -0.332 -2.756 0.593 -0.624 ----- RESID 20 (S): -10.168 0.163 0.085 -3.220 0.467 -1.239 RESID 21 (D): 1.723 -0.037 0.264 1.139 -0.712 0.071 RESID 22 (T): -5.283 0.317 0.607 -1.577 0.341 -0.285 RESID 23 (I): -0.640 -0.122 1.118 -0.343 -1.907 -0.720 RESID 24 (E): 0.211 -0.008 -0.032 0.088 -1.165 1.676 RESID 25 (N): 1.896 0.054 0.377 0.098 0.416 0.070 RESID 26 (V): 0.936 -0.132 0.302 0.879 -0.168 -0.159 RESID 27 (K): -1.027 0.348 1.282 -0.502 1.540 0.324 RESID 28 (A): 4.344 -0.018 1.238 1.066 -0.780 0.030 RESID 29 (K): -0.983 0.143 1.550 0.314 0.822 0.357 RESID 30 (I): 1.429 -0.067 0.627 0.658 0.097 -0.311 RESID 31 (Q): 4.480 -0.240 0.884 0.802 -0.738 0.685 RESID 32 (D): 0.334 -0.019 -1.071 0.528 -0.371 0.286 RESID 33 (K): -3.409 0.140 -0.199 0.596 1.023 -0.495 RESID 34 (E): -1.331 0.100 2.171 -0.524 1.508 0.952 RESID 35 (G): 0.391 ----- -0.742 0.227 ----- 0.624 RESID 36 (I): -1.710 0.157 -0.576 -0.696 2.798 -1.475 RESID 37 (P): ----- -0.044 0.758 0.136 0.330 ----- RESID 38 (P): ----- -0.043 0.168 0.744 1.079 ----- RESID 39 (D): -4.261 0.187 -0.943 -1.483 -0.786 -0.019 RESID 40 (Q): 0.057 0.148 -1.296 -0.513 1.099 -0.245 RESID 41 (Q): -1.776 -0.190 1.405 0.794 2.433 0.045 RESID 42 (R): -2.505 0.096 -0.194 -1.039 -0.363 0.674 RESID 43 (L): -1.837 ----- -0.715 -1.150 2.208 0.163 RESID 44 (I): -1.700 0.152 1.715 -1.715 -0.621 0.737 RESID 45 (F): -2.155 -0.005 -0.379 0.816 0.774 0.012 RESID 46 (A): 1.965 0.056 -0.036 -0.181 0.229 -0.166 RESID 47 (G): -1.957 ----- -0.353 -0.135 ----- -0.401 RESID 48 (K): 0.529 -0.006 -1.152 -0.309 0.101 -0.013 RESID 49 (Q): -1.272 -0.182 -0.467 -0.122 -0.369 -0.004 RESID 50 (L): -0.407 0.215 0.557 0.019 -0.048 0.239 RESID 51 (E): -1.000 -0.087 -0.759 0.669 0.110 -0.413 RESID 52 (D): -5.133 -0.021 -0.378 -0.405 0.074 -0.706 RESID 53 (G): 1.750 ----- 0.713 0.212 ----- 0.944 RESID 54 (R): -1.098 -0.024 0.519 0.294 -1.080 0.026 RESID 55 (T): -3.943 0.115 0.397 -0.432 0.934 0.075 RESID 56 (L): -4.247 0.108 1.859 0.493 -1.156 -0.756 RESID 57 (S): -1.239 0.190 1.426 -0.549 -0.084 0.187 RESID 58 (D): 0.548 -0.034 0.217 0.248 -0.206 0.183 RESID 59 (Y): 0.046 0.058 -0.351 0.766 2.045 -0.109 RESID 60 (N): 0.479 0.024 0.073 0.162 -0.491 0.374 RESID 61 (I): -0.810 -0.321 -1.047 0.682 -1.033 -0.397 RESID 62 (Q): -1.405 -0.114 -0.124 0.706 0.962 -0.455 RESID 63 (K): -5.112 0.173 -0.991 -0.383 0.606 -0.319 RESID 64 (E): -6.244 -0.107 -0.525 -0.176 -3.316 0.442 RESID 65 (S): -0.268 -0.077 -1.965 1.642 -0.215 -0.225 RESID 66 (T): -0.304 0.057 -0.247 0.332 -0.057 0.340 RESID 67 (L): -0.717 -0.257 -0.040 -0.475 0.568 0.406 RESID 68 (H): 0.028 -0.238 -0.891 0.797 -3.638 0.109 RESID 69 (L): 2.247 0.218 0.894 -1.429 -1.139 0.867 RESID 70 (V): 1.592 -0.128 -0.657 0.148 0.559 1.238 RESID 71 (L): -1.079 0.330 0.657 -0.294 0.640 -0.243 RESID 72 (R): -0.298 -0.060 -0.939 -0.038 0.499 0.452 DATA CS_STAT_INFO N RMS: 2.601 ppm Count: 68 Average Difference: 0.906 +/- 2.456 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 74 Average Difference: -0.064 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.931 ppm Count: 71 Average Difference: -0.087 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 0.778 ppm Count: 71 Average Difference: 0.042 +/- 0.782 ppm DATA CS_STAT_INFO CB RMS: 1.115 ppm Count: 67 Average Difference: -0.120 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 68 Average Difference: -0.104 +/- 0.536 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 123.657 -0.437 RESID 2 (Q): HA 5.249 5.249 5.270 -0.021 RESID 2 (Q): C 175.920 175.920 175.324 0.596 RESID 2 (Q): CA 55.080 55.080 54.804 0.276 RESID 2 (Q): CB 30.760 30.760 29.834 0.926 RESID 2 (Q): H 8.900 8.900 8.703 0.197 RESID 3 (I): N 115.340 115.340 116.606 -1.266 RESID 3 (I): HA 4.213 4.213 4.470 -0.257 RESID 3 (I): C 172.450 172.450 173.036 -0.586 RESID 3 (I): CA 59.570 59.570 60.062 -0.492 RESID 3 (I): CB 42.210 42.210 41.950 0.260 RESID 3 (I): H 8.320 8.320 8.094 0.226 RESID 4 (F): N 118.110 118.110 121.871 -3.761 RESID 4 (F): HA 5.630 5.630 5.412 0.218 RESID 4 (F): C 175.320 175.320 175.211 0.109 RESID 4 (F): CA 55.210 55.210 55.530 -0.320 RESID 4 (F): CB 41.480 41.480 42.529 -1.049 RESID 4 (F): H 8.610 8.610 9.018 -0.408 RESID 5 (V): N 121.000 121.000 122.469 -1.469 RESID 5 (V): HA 4.725 4.725 4.813 -0.088 RESID 5 (V): C 174.870 174.870 174.666 0.204 RESID 5 (V): CA 60.620 60.620 61.184 -0.563 RESID 5 (V): CB 34.230 34.230 34.026 0.204 RESID 5 (V): H 9.300 9.300 8.732 0.568 RESID 6 (K): N 127.520 127.520 129.175 -1.655 RESID 6 (K): HA 5.367 5.367 5.165 0.202 RESID 6 (K): C 177.140 177.140 176.835 0.305 RESID 6 (K): CA 54.520 54.520 54.649 -0.129 RESID 6 (K): CB 35.050 35.050 35.035 0.015 RESID 6 (K): H 8.820 8.820 8.812 0.008 RESID 7 (T): N 115.400 115.400 117.222 -1.822 RESID 7 (T): HA 4.970 4.970 4.478 0.492 RESID 7 (T): C 176.910 176.910 176.029 0.881 RESID 7 (T): CA 60.470 60.470 61.805 -1.335 RESID 7 (T): CB 70.630 70.630 69.789 0.841 RESID 7 (T): H 8.730 8.730 8.610 0.120 RESID 8 (L): N 121.330 121.330 119.931 1.399 RESID 8 (L): HA 4.310 4.310 4.470 -0.160 RESID 8 (L): C 178.800 178.800 178.338 0.462 RESID 8 (L): CA 57.580 57.580 56.835 0.745 RESID 8 (L): CB 41.970 41.970 41.925 0.045 RESID 8 (L): H 9.100 9.100 8.992 0.108 RESID 9 (T): N 105.590 105.590 107.288 -1.698 RESID 9 (T): HA 4.428 4.428 4.315 0.113 RESID 9 (T): C 175.520 175.520 175.713 -0.193 RESID 9 (T): CA 61.400 61.400 61.977 -0.577 RESID 9 (T): CB 69.140 69.140 69.317 -0.177 RESID 9 (T): H 7.630 7.630 7.645 -0.015 RESID 10 (G): N 108.890 108.890 111.240 -2.350 RESID 10 (G): C 174.070 174.070 173.817 0.253 RESID 10 (G): CA 45.460 45.460 44.805 0.655 RESID 10 (G): H 7.810 7.810 7.677 0.133 RESID 11 (K): N 121.600 121.600 122.265 -0.665 RESID 11 (K): HA 4.361 4.361 4.357 0.004 RESID 11 (K): C 175.940 175.940 175.679 0.261 RESID 11 (K): CA 56.280 56.280 56.261 0.019 RESID 11 (K): CB 33.200 33.200 33.335 -0.135 RESID 11 (K): H 7.280 7.280 7.968 -0.688 RESID 12 (T): N 120.440 120.440 121.882 -1.442 RESID 12 (T): HA 5.046 5.046 5.155 -0.109 RESID 12 (T): C 174.320 174.320 173.909 0.411 RESID 12 (T): CA 62.390 62.390 62.104 0.286 RESID 12 (T): CB 69.910 69.910 70.069 -0.159 RESID 12 (T): H 8.650 8.650 8.458 0.192 RESID 13 (I): N 127.110 127.110 126.778 0.332 RESID 13 (I): HA 4.544 4.544 4.522 0.022 RESID 13 (I): C 175.220 175.220 174.890 0.330 RESID 13 (I): CA 59.980 59.980 59.437 0.543 RESID 13 (I): CB 40.950 40.950 39.647 1.303 RESID 13 (I): H 9.450 9.450 9.199 0.251 RESID 14 (T): N 121.520 121.520 122.826 -1.306 RESID 14 (T): HA 4.964 4.964 4.496 0.468 RESID 14 (T): C 173.790 173.790 173.778 0.012 RESID 14 (T): CA 61.940 61.940 62.121 -0.181 RESID 14 (T): CB 69.650 69.650 69.937 -0.287 RESID 14 (T): H 8.710 8.710 8.469 0.241 RESID 15 (L): N 124.800 124.800 126.492 -1.692 RESID 15 (L): HA 4.780 4.780 4.639 0.141 RESID 15 (L): C 174.670 174.670 175.410 -0.740 RESID 15 (L): CA 52.830 52.830 53.248 -0.418 RESID 15 (L): CB 47.070 47.070 45.256 1.814 RESID 15 (L): H 8.710 8.710 8.383 0.327 RESID 16 (E): N 122.160 122.160 123.348 -1.188 RESID 16 (E): HA 4.917 4.917 5.100 -0.183 RESID 16 (E): C 175.860 175.860 176.071 -0.211 RESID 16 (E): CA 54.820 54.820 54.638 0.182 RESID 16 (E): CB 29.450 29.450 29.193 0.257 RESID 16 (E): H 8.140 8.140 8.559 -0.419 RESID 17 (V): N 117.210 117.210 118.272 -1.062 RESID 17 (V): HA 4.714 4.714 4.896 -0.182 RESID 17 (V): C 174.160 174.160 174.785 -0.625 RESID 17 (V): CA 58.430 58.430 58.749 -0.319 RESID 17 (V): CB 36.400 36.400 35.659 0.741 RESID 17 (V): H 8.900 8.900 8.535 0.365 RESID 18 (E): N 118.990 118.990 119.460 -0.470 RESID 18 (E): HA 5.079 5.079 4.820 0.259 RESID 18 (E): C 176.160 176.160 174.971 1.189 RESID 18 (E): CA 52.720 52.720 52.968 -0.248 RESID 18 (E): CB 30.310 30.310 31.138 -0.828 RESID 18 (E): H 8.640 8.640 8.363 0.277 RESID 19 (P): HA 4.141 4.141 4.255 -0.114 RESID 19 (P): C 175.310 175.310 178.363 -3.053 RESID 19 (P): CA 65.470 65.470 65.574 -0.104 RESID 19 (P): CB 31.950 31.950 31.961 -0.011 RESID 20 (S): N 103.400 103.400 109.741 -6.341 RESID 20 (S): HA 4.370 4.370 4.217 0.153 RESID 20 (S): C 174.660 174.660 174.748 -0.088 RESID 20 (S): CA 57.400 57.400 58.795 -1.395 RESID 20 (S): CB 63.370 63.370 62.792 0.578 RESID 20 (S): H 7.040 7.040 8.007 -0.967 RESID 21 (D): N 123.480 123.480 124.408 -0.928 RESID 21 (D): HA 4.695 4.695 4.664 0.031 RESID 21 (D): C 176.360 176.360 176.106 0.254 RESID 21 (D): CA 55.700 55.700 55.268 0.432 RESID 21 (D): CB 40.800 40.800 41.547 -0.748 RESID 21 (D): H 8.030 8.030 7.598 0.432 RESID 22 (T): N 108.800 108.800 113.247 -4.447 RESID 22 (T): HA 4.920 4.920 4.762 0.158 RESID 22 (T): C 176.750 176.750 175.876 0.874 RESID 22 (T): CA 59.690 59.690 61.619 -1.929 RESID 22 (T): CB 71.200 71.200 70.403 0.797 RESID 22 (T): H 7.900 7.900 8.308 -0.408 RESID 23 (I): N 121.190 121.190 121.743 -0.553 RESID 23 (I): HA 3.657 3.657 3.857 -0.200 RESID 23 (I): C 179.040 179.040 177.601 1.439 RESID 23 (I): CA 62.260 62.260 62.217 0.043 RESID 23 (I): CB 34.350 34.350 36.333 -1.983 RESID 23 (I): H 8.560 8.560 9.109 -0.549 RESID 24 (E): N 120.830 120.830 120.644 0.186 RESID 24 (E): HA 3.917 3.917 3.992 -0.075 RESID 24 (E): C 178.640 178.640 178.460 0.180 RESID 24 (E): CA 60.220 60.220 59.879 0.341 RESID 24 (E): CB 28.280 28.280 29.556 -1.276 RESID 24 (E): H 9.760 9.760 8.533 1.227 RESID 25 (N): N 120.570 120.570 118.680 1.890 RESID 25 (N): HA 4.525 4.525 4.533 -0.008 RESID 25 (N): C 178.380 178.380 178.023 0.357 RESID 25 (N): CA 56.060 56.060 55.714 0.346 RESID 25 (N): CB 38.450 38.450 38.263 0.187 RESID 25 (N): H 7.920 7.920 7.553 0.367 RESID 26 (V): N 121.710 121.710 119.453 2.257 RESID 26 (V): HA 3.397 3.397 3.508 -0.111 RESID 26 (V): C 177.950 177.950 177.753 0.197 RESID 26 (V): CA 67.660 67.660 66.426 1.234 RESID 26 (V): CB 30.840 30.840 30.968 -0.128 RESID 26 (V): H 8.070 8.070 7.794 0.276 RESID 27 (K): N 118.860 118.860 119.865 -1.005 RESID 27 (K): HA 4.580 4.580 4.195 0.385 RESID 27 (K): C 180.550 180.550 179.258 1.292 RESID 27 (K): CA 59.250 59.250 59.403 -0.153 RESID 27 (K): CB 33.730 33.730 32.215 1.515 RESID 27 (K): H 8.560 8.560 7.765 0.795 RESID 28 (A): N 123.440 123.440 119.805 3.635 RESID 28 (A): HA 4.160 4.160 4.138 0.022 RESID 28 (A): C 180.300 180.300 178.627 1.673 RESID 28 (A): CA 55.370 55.370 54.638 0.732 RESID 28 (A): CB 17.710 17.710 18.474 -0.763 RESID 28 (A): H 8.060 8.060 8.214 -0.154 RESID 29 (K): N 119.940 119.940 119.663 0.277 RESID 29 (K): HA 4.207 4.207 4.161 0.046 RESID 29 (K): C 180.320 180.320 178.766 1.554 RESID 29 (K): CA 59.650 59.650 58.765 0.885 RESID 29 (K): CB 33.290 33.290 32.669 0.621 RESID 29 (K): H 7.850 7.850 7.409 0.441 RESID 30 (I): N 121.080 121.080 120.206 0.874 RESID 30 (I): HA 3.507 3.507 3.537 -0.030 RESID 30 (I): C 178.310 178.310 177.350 0.960 RESID 30 (I): CA 66.150 66.150 65.991 0.159 RESID 30 (I): CB 36.800 36.800 37.794 -0.994 RESID 30 (I): H 8.280 8.280 8.398 -0.118 RESID 31 (Q): N 123.490 123.490 118.697 4.793 RESID 31 (Q): HA 3.829 3.829 4.028 -0.199 RESID 31 (Q): C 178.890 178.890 177.726 1.164 RESID 31 (Q): CA 60.000 60.000 59.161 0.839 RESID 31 (Q): CB 27.720 27.720 28.440 -0.720 RESID 31 (Q): H 8.580 8.580 7.802 0.778 RESID 32 (D): N 119.360 119.360 119.310 0.050 RESID 32 (D): HA 4.354 4.354 4.416 -0.062 RESID 32 (D): C 177.250 177.250 178.132 -0.882 RESID 32 (D): CA 57.190 57.190 56.609 0.581 RESID 32 (D): CB 40.580 40.580 40.706 -0.126 RESID 32 (D): H 8.010 8.010 7.536 0.474 RESID 33 (K): N 115.130 115.130 118.410 -3.280 RESID 33 (K): HA 4.337 4.337 4.216 0.121 RESID 33 (K): C 177.870 177.870 178.343 -0.473 RESID 33 (K): CA 58.050 58.050 58.609 -0.559 RESID 33 (K): CB 34.170 34.170 32.920 1.250 RESID 33 (K): H 7.430 7.430 7.704 -0.274 RESID 34 (E): N 113.870 113.870 113.700 0.170 RESID 34 (E): HA 4.625 4.625 4.539 0.086 RESID 34 (E): C 177.840 177.840 176.981 0.859 RESID 34 (E): CA 55.170 55.170 55.683 -0.513 RESID 34 (E): CB 32.660 32.660 31.656 1.004 RESID 34 (E): H 8.740 8.740 7.951 0.789 RESID 35 (G): N 108.650 108.650 109.478 -0.828 RESID 35 (G): C 173.960 173.960 174.579 -0.619 RESID 35 (G): CA 46.080 46.080 46.006 0.074 RESID 35 (G): H 8.530 8.530 7.974 0.556 RESID 36 (I): N 119.880 119.880 121.968 -2.088 RESID 36 (I): HA 4.445 4.445 4.298 0.147 RESID 36 (I): C 173.590 173.590 173.916 -0.326 RESID 36 (I): CA 57.750 57.750 58.395 -0.645 RESID 36 (I): CB 40.580 40.580 38.293 2.287 RESID 36 (I): H 6.150 6.150 7.676 -1.526 RESID 37 (P): HA 4.634 4.634 5.040 -0.406 RESID 37 (P): C 176.940 176.940 176.029 0.911 RESID 37 (P): CA 61.660 61.660 60.611 1.049 RESID 37 (P): CB 31.850 31.850 31.317 0.533 RESID 38 (P): HA 4.117 4.117 4.136 -0.019 RESID 38 (P): C 178.320 178.320 178.584 -0.264 RESID 38 (P): CA 66.260 66.260 65.829 0.431 RESID 38 (P): CB 32.890 32.890 31.767 1.123 RESID 39 (D): N 113.380 113.380 115.681 -2.301 RESID 39 (D): HA 4.430 4.430 4.374 0.056 RESID 39 (D): C 177.090 177.090 177.151 -0.061 RESID 39 (D): CA 55.640 55.640 56.469 -0.829 RESID 39 (D): CB 39.540 39.540 40.375 -0.835 RESID 39 (D): H 8.550 8.550 8.565 -0.015 RESID 40 (Q): N 116.780 116.780 115.872 0.908 RESID 40 (Q): HA 4.464 4.464 4.368 0.096 RESID 40 (Q): C 175.380 175.380 175.930 -0.550 RESID 40 (Q): CA 55.640 55.640 56.373 -0.733 RESID 40 (Q): CB 30.140 30.140 28.752 1.388 RESID 40 (Q): H 7.820 7.820 7.935 -0.115 RESID 41 (Q): N 117.720 117.720 118.891 -1.171 RESID 41 (Q): HA 4.244 4.244 4.616 -0.372 RESID 41 (Q): C 176.300 176.300 174.978 1.322 RESID 41 (Q): CA 56.470 56.470 54.956 1.514 RESID 41 (Q): CB 31.650 31.650 30.280 1.370 RESID 41 (Q): H 7.480 7.480 7.425 0.055 RESID 42 (R): N 122.680 122.680 125.489 -2.809 RESID 42 (R): HA 4.500 4.500 4.554 -0.054 RESID 42 (R): C 174.050 174.050 174.212 -0.162 RESID 42 (R): CA 55.050 55.050 55.589 -0.539 RESID 42 (R): CB 31.750 31.750 32.376 -0.626 RESID 42 (R): H 8.530 8.530 8.107 0.423 RESID 43 (L): N 124.040 124.040 127.564 -3.524 RESID 43 (L): C 175.290 175.290 174.752 0.538 RESID 43 (L): CA 52.980 52.980 53.688 -0.708 RESID 43 (L): CB 45.790 45.790 44.640 1.150 RESID 43 (L): H 8.820 8.820 8.726 0.094 RESID 44 (I): N 121.920 121.920 123.580 -1.660 RESID 44 (I): HA 4.992 4.992 5.328 -0.336 RESID 44 (I): C 176.060 176.060 174.544 1.516 RESID 44 (I): CA 58.980 58.980 59.651 -0.671 RESID 44 (I): CB 41.420 41.420 42.187 -0.767 RESID 44 (I): H 9.030 9.030 8.303 0.727 RESID 45 (F): N 125.390 125.390 125.481 -0.091 RESID 45 (F): HA 5.045 5.045 5.064 -0.019 RESID 45 (F): C 174.470 174.470 174.354 0.116 RESID 45 (F): CA 57.020 57.020 56.933 0.087 RESID 45 (F): CB 43.760 43.760 42.888 0.872 RESID 45 (F): H 8.830 8.830 8.532 0.298 RESID 46 (A): N 132.200 132.200 130.159 2.041 RESID 46 (A): HA 3.690 3.690 3.649 0.041 RESID 46 (A): C 177.290 177.290 177.247 0.043 RESID 46 (A): CA 52.540 52.540 52.938 -0.398 RESID 46 (A): CB 16.570 16.570 16.347 0.223 RESID 46 (A): H 8.810 8.810 8.940 -0.130 RESID 47 (G): N 102.340 102.340 103.680 -1.340 RESID 47 (G): C 173.810 173.810 174.650 -0.840 RESID 47 (G): CA 45.350 45.350 45.499 -0.149 RESID 47 (G): H 8.130 8.130 8.469 -0.339 RESID 48 (K): N 121.570 121.570 121.748 -0.178 RESID 48 (K): HA 4.622 4.622 4.402 0.220 RESID 48 (K): C 174.700 174.700 175.930 -1.230 RESID 48 (K): CA 54.550 54.550 54.995 -0.445 RESID 48 (K): CB 34.530 34.530 33.331 1.199 RESID 48 (K): H 7.980 7.980 7.692 0.288 RESID 49 (Q): N 122.410 122.410 123.902 -1.492 RESID 49 (Q): HA 4.560 4.560 3.972 0.588 RESID 49 (Q): C 175.670 175.670 175.213 0.457 RESID 49 (Q): CA 55.740 55.740 56.910 -1.170 RESID 49 (Q): CB 29.000 29.000 28.687 0.313 RESID 49 (Q): H 8.600 8.600 8.559 0.041 RESID 50 (L): N 125.520 125.520 129.430 -3.910 RESID 50 (L): HA 4.090 4.090 4.250 -0.160 RESID 50 (L): C 176.660 176.660 175.722 0.938 RESID 50 (L): CA 54.240 54.240 53.971 0.269 RESID 50 (L): CB 41.570 41.570 43.477 -1.907 RESID 50 (L): H 8.530 8.530 8.098 0.432 RESID 51 (E): N 122.940 122.940 121.675 1.265 RESID 51 (E): HA 4.488 4.488 4.615 -0.127 RESID 51 (E): C 175.870 175.870 176.042 -0.172 RESID 51 (E): CA 55.960 55.960 54.907 1.053 RESID 51 (E): CB 31.570 31.570 33.387 -1.817 RESID 51 (E): H 8.400 8.400 8.667 -0.267 RESID 52 (D): N 120.030 120.030 122.559 -2.529 RESID 52 (D): HA 4.359 4.359 4.482 -0.123 RESID 52 (D): C 177.330 177.330 177.653 -0.323 RESID 52 (D): CA 56.960 56.960 56.779 0.181 RESID 52 (D): CB 40.850 40.850 40.734 0.116 RESID 52 (D): H 8.160 8.160 8.805 -0.645 RESID 53 (G): N 106.660 106.660 105.794 0.866 RESID 53 (G): C 174.870 174.870 174.659 0.211 RESID 53 (G): CA 45.170 45.170 45.120 0.050 RESID 53 (G): H 9.390 9.390 8.427 0.963 RESID 54 (R): N 119.050 119.050 121.307 -2.257 RESID 54 (R): HA 4.695 4.695 4.528 0.167 RESID 54 (R): C 175.350 175.350 175.450 -0.100 RESID 54 (R): CA 54.390 54.390 54.546 -0.156 RESID 54 (R): CB 32.650 32.650 31.486 1.163 RESID 54 (R): H 7.460 7.460 7.541 -0.081 RESID 55 (T): N 108.400 108.400 112.107 -3.707 RESID 55 (T): HA 5.240 5.240 5.004 0.236 RESID 55 (T): C 176.560 176.560 176.530 0.030 RESID 55 (T): CA 59.690 59.690 60.117 -0.427 RESID 55 (T): CB 72.260 72.260 71.210 1.050 RESID 55 (T): H 8.730 8.730 8.754 -0.024 RESID 56 (L): N 117.920 117.920 121.539 -3.619 RESID 56 (L): HA 4.060 4.060 3.828 0.232 RESID 56 (L): C 180.810 180.810 178.852 1.958 RESID 56 (L): CA 58.710 58.710 58.484 0.226 RESID 56 (L): CB 40.370 40.370 41.472 -1.102 RESID 56 (L): H 8.140 8.140 8.220 -0.080 RESID 57 (S): N 113.330 113.330 114.767 -1.437 RESID 57 (S): HA 4.370 4.370 4.229 0.141 RESID 57 (S): C 178.310 178.310 176.956 1.354 RESID 57 (S): CA 61.080 61.080 61.962 -0.882 RESID 57 (S): CB 62.530 62.530 62.570 -0.040 RESID 57 (S): H 8.470 8.470 8.134 0.336 RESID 58 (D): N 124.190 124.190 123.126 1.064 RESID 58 (D): HA 4.296 4.296 4.289 0.007 RESID 58 (D): C 177.400 177.400 177.615 -0.215 RESID 58 (D): CA 57.180 57.180 57.127 0.053 RESID 58 (D): CB 40.100 40.100 40.277 -0.177 RESID 58 (D): H 7.930 7.930 7.792 0.138 RESID 59 (Y): N 115.510 115.510 114.446 1.064 RESID 59 (Y): HA 4.670 4.670 4.698 -0.028 RESID 59 (Y): C 174.700 174.700 175.486 -0.786 RESID 59 (Y): CA 58.250 58.250 55.340 2.910 RESID 59 (Y): CB 40.070 40.070 37.815 2.255 RESID 59 (Y): H 7.250 7.250 7.358 -0.108 RESID 60 (N): N 115.900 115.900 119.079 -3.179 RESID 60 (N): HA 4.355 4.355 4.381 -0.026 RESID 60 (N): C 174.340 174.340 174.487 -0.147 RESID 60 (N): CA 54.120 54.120 54.376 -0.256 RESID 60 (N): CB 37.410 37.410 37.177 0.233 RESID 60 (N): H 8.150 8.150 8.086 0.064 RESID 61 (I): N 118.600 118.600 118.845 -0.245 RESID 61 (I): HA 3.393 3.393 3.954 -0.561 RESID 61 (I): C 174.610 174.610 175.777 -1.167 RESID 61 (I): CA 62.420 62.420 62.018 0.402 RESID 61 (I): CB 36.740 36.740 37.552 -0.812 RESID 61 (I): H 7.250 7.250 8.217 -0.967 RESID 62 (Q): N 124.740 124.740 126.168 -1.428 RESID 62 (Q): HA 4.506 4.506 4.693 -0.187 RESID 62 (Q): C 175.970 175.970 176.082 -0.112 RESID 62 (Q): CA 53.660 53.660 53.722 -0.062 RESID 62 (Q): CB 31.650 31.650 31.017 0.633 RESID 62 (Q): H 7.610 7.610 8.081 -0.471 RESID 63 (K): N 120.300 120.300 121.505 -1.205 RESID 63 (K): HA 4.001 4.001 3.880 0.121 RESID 63 (K): C 175.810 175.810 176.342 -0.532 RESID 63 (K): CA 57.790 57.790 57.841 -0.051 RESID 63 (K): CB 32.650 32.650 31.148 1.502 RESID 63 (K): H 8.490 8.490 8.745 -0.255 RESID 64 (E): N 113.950 113.950 119.147 -5.197 RESID 64 (E): HA 3.465 3.465 4.141 -0.676 RESID 64 (E): C 175.250 175.250 175.293 -0.043 RESID 64 (E): CA 57.890 57.890 57.342 0.548 RESID 64 (E): CB 25.900 25.900 28.054 -2.154 RESID 64 (E): H 9.280 9.280 8.667 0.613 RESID 65 (S): N 114.730 114.730 115.540 -0.810 RESID 65 (S): HA 4.640 4.640 4.456 0.184 RESID 65 (S): C 172.160 172.160 174.763 -2.603 RESID 65 (S): CA 60.890 60.890 59.498 1.392 RESID 65 (S): CB 64.910 64.910 63.501 1.409 RESID 65 (S): H 7.670 7.670 7.580 0.090 RESID 66 (T): N 117.110 117.110 123.921 -6.811 RESID 66 (T): HA 5.270 5.270 4.469 0.801 RESID 66 (T): C 173.950 173.950 174.039 -0.089 RESID 66 (T): CA 62.340 62.340 63.505 -1.165 RESID 66 (T): CB 70.080 70.080 69.037 1.043 RESID 66 (T): H 8.730 8.730 8.675 0.055 RESID 67 (L): N 127.110 127.110 127.619 -0.509 RESID 67 (L): HA 5.060 5.060 5.281 -0.221 RESID 67 (L): C 175.770 175.770 176.353 -0.583 RESID 67 (L): CA 53.900 53.900 53.248 0.652 RESID 67 (L): CB 44.260 44.260 44.580 -0.320 RESID 67 (L): H 9.410 9.410 9.108 0.302 RESID 68 (H): N 118.380 118.380 117.133 1.247 RESID 68 (H): HA 5.240 5.240 5.493 -0.253 RESID 68 (H): C 173.150 173.150 174.660 -1.510 RESID 68 (H): CA 55.000 55.000 54.912 0.088 RESID 68 (H): CB 30.530 30.530 32.425 -1.895 RESID 68 (H): H 9.230 9.230 8.769 0.461 RESID 69 (L): N 124.460 124.460 121.573 2.887 RESID 69 (L): HA 5.190 5.190 5.367 -0.177 RESID 69 (L): C 175.270 175.270 174.394 0.876 RESID 69 (L): CA 53.890 53.890 54.882 -0.992 RESID 69 (L): CB 44.380 44.380 45.447 -1.067 RESID 69 (L): H 8.340 8.340 8.080 0.260 RESID 70 (V): N 126.940 126.940 126.476 0.464 RESID 70 (V): HA 4.350 4.350 4.474 -0.124 RESID 70 (V): C 174.000 174.000 174.619 -0.619 RESID 70 (V): CA 60.800 60.800 60.120 0.680 RESID 70 (V): CB 34.910 34.910 35.011 -0.101 RESID 70 (V): H 9.200 9.200 8.404 0.796 RESID 71 (L): N 123.130 123.130 126.762 -3.632 RESID 71 (L): HA 5.060 5.060 4.793 0.267 RESID 71 (L): C 177.830 177.830 177.170 0.660 RESID 71 (L): CA 53.940 53.940 54.610 -0.670 RESID 71 (L): CB 42.850 42.850 41.810 1.040 RESID 71 (L): H 8.120 8.120 8.413 -0.293 RESID 72 (R): N 123.490 123.490 123.871 -0.381 RESID 72 (R): HA 4.301 4.301 4.685 -0.384 RESID 72 (R): C 175.350 175.350 176.005 -0.655 RESID 72 (R): CA 55.610 55.610 54.070 1.540 RESID 72 (R): CB 31.350 31.350 32.434 -1.084 RESID 72 (R): H 8.580 8.580 8.137 0.443 N HA C CA CB H RESID 3 (I): -1.266 -0.257 -0.586 -0.492 0.260 0.226 RESID 4 (F): -3.761 0.218 0.109 -0.320 -1.049 -0.408 RESID 5 (V): -1.469 -0.088 0.204 -0.563 0.204 0.568 RESID 6 (K): -1.655 0.202 0.305 -0.129 0.015 0.008 RESID 7 (T): -1.822 0.492 0.881 -1.335 0.841 0.120 RESID 8 (L): 1.399 -0.160 0.462 0.745 0.045 0.108 RESID 9 (T): -1.698 0.113 -0.193 -0.577 -0.177 -0.015 RESID 10 (G): -2.350 ----- 0.253 0.655 ----- 0.133 RESID 11 (K): -0.665 0.004 0.261 0.019 -0.135 -0.688 RESID 12 (T): -1.442 -0.109 0.411 0.286 -0.159 0.192 RESID 13 (I): 0.332 0.022 0.330 0.543 1.303 0.251 RESID 14 (T): -1.306 0.468 0.012 -0.181 -0.287 0.241 RESID 15 (L): -1.692 0.141 -0.740 -0.418 1.814 0.327 RESID 16 (E): -1.188 -0.183 -0.211 0.182 0.257 -0.419 RESID 17 (V): -1.062 -0.182 -0.625 -0.319 0.741 0.365 RESID 18 (E): -0.470 0.259 1.189 -0.248 -0.828 0.277 RESID 19 (P): ----- -0.114 -3.053 -0.104 -0.011 ----- RESID 20 (S): -6.341 0.153 -0.088 -1.395 0.578 -0.967 RESID 21 (D): -0.928 0.031 0.254 0.432 -0.748 0.432 RESID 22 (T): -4.447 0.158 0.874 -1.929 0.797 -0.408 RESID 23 (I): -0.553 -0.200 1.439 0.043 -1.983 -0.549 RESID 24 (E): 0.186 -0.075 0.180 0.341 -1.276 1.227 RESID 25 (N): 1.890 -0.008 0.357 0.346 0.187 0.367 RESID 26 (V): 2.257 -0.111 0.197 1.234 -0.128 0.276 RESID 27 (K): -1.005 0.385 1.292 -0.153 1.515 0.795 RESID 28 (A): 3.635 0.022 1.673 0.732 -0.763 -0.154 RESID 29 (K): 0.277 0.046 1.554 0.885 0.621 0.441 RESID 30 (I): 0.874 -0.030 0.960 0.159 -0.994 -0.118 RESID 31 (Q): 4.793 -0.199 1.164 0.839 -0.720 0.778 RESID 32 (D): 0.050 -0.062 -0.882 0.581 -0.126 0.474 RESID 33 (K): -3.280 0.121 -0.473 -0.559 1.250 -0.274 RESID 34 (E): 0.170 0.086 0.859 -0.513 1.004 0.789 RESID 35 (G): -0.828 ----- -0.619 0.074 ----- 0.556 RESID 36 (I): -2.088 0.147 -0.326 -0.645 2.287 -1.526 RESID 37 (P): ----- -0.406 0.911 1.049 0.533 ----- RESID 38 (P): ----- -0.019 -0.264 0.431 1.123 ----- RESID 39 (D): -2.301 0.056 -0.061 -0.829 -0.835 -0.015 RESID 40 (Q): 0.908 0.096 -0.550 -0.733 1.388 -0.115 RESID 41 (Q): -1.171 -0.372 1.322 1.514 1.370 0.055 RESID 42 (R): -2.809 -0.054 -0.162 -0.539 -0.626 0.423 RESID 43 (L): -3.524 ----- 0.538 -0.708 1.150 0.094 RESID 44 (I): -1.660 -0.336 1.516 -0.671 -0.767 0.727 RESID 45 (F): -0.091 -0.019 0.116 0.087 0.872 0.298 RESID 46 (A): 2.041 0.041 0.043 -0.398 0.223 -0.130 RESID 47 (G): -1.340 ----- -0.840 -0.149 ----- -0.339 RESID 48 (K): -0.178 0.220 -1.230 -0.445 1.199 0.288 RESID 49 (Q): -1.492 0.588 0.457 -1.170 0.313 0.041 RESID 50 (L): -3.910 -0.160 0.938 0.269 -1.907 0.432 RESID 51 (E): 1.265 -0.127 -0.172 1.053 -1.817 -0.267 RESID 52 (D): -2.529 -0.123 -0.323 0.181 0.116 -0.645 RESID 53 (G): 0.866 ----- 0.211 0.050 ----- 0.963 RESID 54 (R): -2.257 0.167 -0.100 -0.156 1.163 -0.081 RESID 55 (T): -3.707 0.236 0.030 -0.427 1.050 -0.024 RESID 56 (L): -3.619 0.232 1.958 0.226 -1.102 -0.080 RESID 57 (S): -1.437 0.141 1.354 -0.882 -0.040 0.336 RESID 58 (D): 1.064 0.007 -0.215 0.053 -0.177 0.138 RESID 59 (Y): 1.064 -0.028 -0.786 2.910 2.255 -0.108 RESID 60 (N): -3.179 -0.026 -0.147 -0.256 0.233 0.064 RESID 61 (I): -0.245 -0.561 -1.167 0.402 -0.812 -0.967 RESID 62 (Q): -1.428 -0.187 -0.112 -0.062 0.633 -0.471 RESID 63 (K): -1.205 0.121 -0.532 -0.051 1.502 -0.255 RESID 64 (E): -5.197 -0.676 -0.043 0.548 -2.154 0.613 RESID 65 (S): -0.810 0.184 -2.603 1.392 1.409 0.090 RESID 66 (T): -6.811 0.801 -0.089 -1.165 1.043 0.055 RESID 67 (L): -0.509 -0.221 -0.583 0.652 -0.320 0.302 RESID 68 (H): 1.247 -0.253 -1.510 0.088 -1.895 0.461 RESID 69 (L): 2.887 -0.177 0.876 -0.992 -1.067 0.260 RESID 70 (V): 0.464 -0.124 -0.619 0.680 -0.101 0.796 RESID 71 (L): -3.632 0.267 0.660 -0.670 1.040 -0.293 RESID 72 (R): -0.381 -0.384 -0.655 1.540 -1.084 0.443 DATA CS_STAT_INFO N RMS: 2.360 ppm Count: 68 Average Difference: 1.022 +/- 2.143 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 74 Average Difference: -0.042 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.896 ppm Count: 71 Average Difference: -0.087 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 0.776 ppm Count: 71 Average Difference: -0.019 +/- 0.781 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 67 Average Difference: -0.137 +/- 1.047 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 68 Average Difference: -0.099 +/- 0.475 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.011 3.209 RESID 2 (Q): HA 5.249 5.249 4.867 0.382 RESID 2 (Q): C 175.920 175.920 175.428 0.492 RESID 2 (Q): CA 55.080 55.080 55.493 -0.413 RESID 2 (Q): CB 30.760 30.760 29.618 1.142 RESID 2 (Q): H 8.900 8.900 8.406 0.494 RESID 3 (I): N 115.340 115.340 118.052 -2.712 RESID 3 (I): HA 4.213 4.213 4.288 -0.075 RESID 3 (I): C 172.450 172.450 173.473 -1.023 RESID 3 (I): CA 59.570 59.570 59.445 0.125 RESID 3 (I): CB 42.210 42.210 41.513 0.697 RESID 3 (I): H 8.320 8.320 8.507 -0.187 RESID 4 (F): N 118.110 118.110 120.880 -2.770 RESID 4 (F): HA 5.630 5.630 5.568 0.062 RESID 4 (F): C 175.320 175.320 175.311 0.009 RESID 4 (F): CA 55.210 55.210 55.102 0.108 RESID 4 (F): CB 41.480 41.480 41.831 -0.351 RESID 4 (F): H 8.610 8.610 8.416 0.194 RESID 5 (V): N 121.000 121.000 122.562 -1.562 RESID 5 (V): HA 4.725 4.725 4.912 -0.187 RESID 5 (V): C 174.870 174.870 175.046 -0.176 RESID 5 (V): CA 60.620 60.620 60.975 -0.355 RESID 5 (V): CB 34.230 34.230 32.791 1.438 RESID 5 (V): H 9.300 9.300 8.460 0.840 RESID 6 (K): N 127.520 127.520 129.304 -1.784 RESID 6 (K): HA 5.367 5.367 4.600 0.767 RESID 6 (K): C 177.140 177.140 175.917 1.223 RESID 6 (K): CA 54.520 54.520 54.931 -0.411 RESID 6 (K): CB 35.050 35.050 34.825 0.225 RESID 6 (K): H 8.820 8.820 9.238 -0.418 RESID 7 (T): N 115.400 115.400 117.599 -2.199 RESID 7 (T): HA 4.970 4.970 4.696 0.274 RESID 7 (T): C 176.910 176.910 176.530 0.380 RESID 7 (T): CA 60.470 60.470 60.921 -0.451 RESID 7 (T): CB 70.630 70.630 70.359 0.272 RESID 7 (T): H 8.730 8.730 8.515 0.215 RESID 8 (L): N 121.330 121.330 123.235 -1.905 RESID 8 (L): HA 4.310 4.310 4.150 0.160 RESID 8 (L): C 178.800 178.800 177.557 1.243 RESID 8 (L): CA 57.580 57.580 57.541 0.039 RESID 8 (L): CB 41.970 41.970 42.232 -0.262 RESID 8 (L): H 9.100 9.100 8.914 0.186 RESID 9 (T): N 105.590 105.590 107.229 -1.639 RESID 9 (T): HA 4.428 4.428 4.270 0.158 RESID 9 (T): C 175.520 175.520 175.333 0.187 RESID 9 (T): CA 61.400 61.400 62.155 -0.755 RESID 9 (T): CB 69.140 69.140 68.472 0.668 RESID 9 (T): H 7.630 7.630 7.763 -0.133 RESID 10 (G): N 108.890 108.890 111.379 -2.489 RESID 10 (G): C 174.070 174.070 173.786 0.284 RESID 10 (G): CA 45.460 45.460 44.843 0.617 RESID 10 (G): H 7.810 7.810 7.854 -0.044 RESID 11 (K): N 121.600 121.600 122.973 -1.373 RESID 11 (K): HA 4.361 4.361 4.360 0.001 RESID 11 (K): C 175.940 175.940 175.372 0.568 RESID 11 (K): CA 56.280 56.280 56.320 -0.040 RESID 11 (K): CB 33.200 33.200 33.394 -0.194 RESID 11 (K): H 7.280 7.280 7.721 -0.441 RESID 12 (T): N 120.440 120.440 119.278 1.162 RESID 12 (T): HA 5.046 5.046 5.424 -0.378 RESID 12 (T): C 174.320 174.320 174.046 0.274 RESID 12 (T): CA 62.390 62.390 60.508 1.882 RESID 12 (T): CB 69.910 69.910 71.603 -1.693 RESID 12 (T): H 8.650 8.650 8.193 0.457 RESID 13 (I): N 127.110 127.110 123.514 3.596 RESID 13 (I): HA 4.544 4.544 4.655 -0.111 RESID 13 (I): C 175.220 175.220 174.587 0.633 RESID 13 (I): CA 59.980 59.980 60.337 -0.357 RESID 13 (I): CB 40.950 40.950 42.034 -1.084 RESID 13 (I): H 9.450 9.450 8.894 0.556 RESID 14 (T): N 121.520 121.520 121.318 0.202 RESID 14 (T): HA 4.964 4.964 5.096 -0.132 RESID 14 (T): C 173.790 173.790 173.682 0.108 RESID 14 (T): CA 61.940 61.940 61.631 0.309 RESID 14 (T): CB 69.650 69.650 69.795 -0.145 RESID 14 (T): H 8.710 8.710 8.345 0.365 RESID 15 (L): N 124.800 124.800 125.093 -0.293 RESID 15 (L): HA 4.780 4.780 4.837 -0.057 RESID 15 (L): C 174.670 174.670 174.908 -0.238 RESID 15 (L): CA 52.830 52.830 53.465 -0.634 RESID 15 (L): CB 47.070 47.070 46.361 0.709 RESID 15 (L): H 8.710 8.710 8.642 0.068 RESID 16 (E): N 122.160 122.160 122.681 -0.521 RESID 16 (E): HA 4.917 4.917 5.194 -0.277 RESID 16 (E): C 175.860 175.860 176.483 -0.623 RESID 16 (E): CA 54.820 54.820 55.010 -0.190 RESID 16 (E): CB 29.450 29.450 30.295 -0.845 RESID 16 (E): H 8.140 8.140 8.558 -0.418 RESID 17 (V): N 117.210 117.210 117.245 -0.035 RESID 17 (V): HA 4.714 4.714 4.747 -0.033 RESID 17 (V): C 174.160 174.160 173.948 0.212 RESID 17 (V): CA 58.430 58.430 59.712 -1.282 RESID 17 (V): CB 36.400 36.400 35.754 0.646 RESID 17 (V): H 8.900 8.900 8.848 0.052 RESID 18 (E): N 118.990 118.990 120.983 -1.993 RESID 18 (E): HA 5.079 5.079 4.750 0.329 RESID 18 (E): C 176.160 176.160 175.207 0.953 RESID 18 (E): CA 52.720 52.720 53.377 -0.657 RESID 18 (E): CB 30.310 30.310 30.803 -0.493 RESID 18 (E): H 8.640 8.640 8.590 0.050 RESID 19 (P): HA 4.141 4.141 4.296 -0.155 RESID 19 (P): C 175.310 175.310 177.214 -1.904 RESID 19 (P): CA 65.470 65.470 65.113 0.357 RESID 19 (P): CB 31.950 31.950 32.125 -0.175 RESID 20 (S): N 103.400 103.400 108.135 -4.735 RESID 20 (S): HA 4.370 4.370 4.425 -0.055 RESID 20 (S): C 174.660 174.660 174.184 0.476 RESID 20 (S): CA 57.400 57.400 57.532 -0.132 RESID 20 (S): CB 63.370 63.370 63.108 0.262 RESID 20 (S): H 7.040 7.040 7.940 -0.900 RESID 21 (D): N 123.480 123.480 123.717 -0.237 RESID 21 (D): HA 4.695 4.695 4.673 0.022 RESID 21 (D): C 176.360 176.360 175.783 0.577 RESID 21 (D): CA 55.700 55.700 54.537 1.163 RESID 21 (D): CB 40.800 40.800 42.417 -1.617 RESID 21 (D): H 8.030 8.030 7.706 0.324 RESID 22 (T): N 108.800 108.800 112.968 -4.168 RESID 22 (T): HA 4.920 4.920 4.645 0.275 RESID 22 (T): C 176.750 176.750 175.570 1.180 RESID 22 (T): CA 59.690 59.690 61.443 -1.753 RESID 22 (T): CB 71.200 71.200 70.882 0.318 RESID 22 (T): H 7.900 7.900 8.049 -0.149 RESID 23 (I): N 121.190 121.190 124.167 -2.977 RESID 23 (I): HA 3.657 3.657 3.708 -0.051 RESID 23 (I): C 179.040 179.040 177.565 1.475 RESID 23 (I): CA 62.260 62.260 63.702 -1.442 RESID 23 (I): CB 34.350 34.350 37.468 -3.118 RESID 23 (I): H 8.560 8.560 8.646 -0.086 RESID 24 (E): N 120.830 120.830 119.394 1.436 RESID 24 (E): HA 3.917 3.917 3.830 0.087 RESID 24 (E): C 178.640 178.640 178.710 -0.070 RESID 24 (E): CA 60.220 60.220 59.774 0.446 RESID 24 (E): CB 28.280 28.280 29.429 -1.149 RESID 24 (E): H 9.760 9.760 8.535 1.225 RESID 25 (N): N 120.570 120.570 115.724 4.846 RESID 25 (N): HA 4.525 4.525 4.622 -0.097 RESID 25 (N): C 178.380 178.380 177.676 0.704 RESID 25 (N): CA 56.060 56.060 55.310 0.750 RESID 25 (N): CB 38.450 38.450 38.210 0.240 RESID 25 (N): H 7.920 7.920 7.579 0.341 RESID 26 (V): N 121.710 121.710 120.513 1.197 RESID 26 (V): HA 3.397 3.397 3.435 -0.038 RESID 26 (V): C 177.950 177.950 177.841 0.109 RESID 26 (V): CA 67.660 67.660 66.510 1.150 RESID 26 (V): CB 30.840 30.840 31.218 -0.378 RESID 26 (V): H 8.070 8.070 7.602 0.468 RESID 27 (K): N 118.860 118.860 119.415 -0.555 RESID 27 (K): HA 4.580 4.580 4.132 0.448 RESID 27 (K): C 180.550 180.550 178.879 1.671 RESID 27 (K): CA 59.250 59.250 59.549 -0.299 RESID 27 (K): CB 33.730 33.730 32.337 1.393 RESID 27 (K): H 8.560 8.560 7.538 1.022 RESID 28 (A): N 123.440 123.440 120.733 2.707 RESID 28 (A): HA 4.160 4.160 4.133 0.027 RESID 28 (A): C 180.300 180.300 179.444 0.856 RESID 28 (A): CA 55.370 55.370 55.050 0.320 RESID 28 (A): CB 17.710 17.710 18.392 -0.682 RESID 28 (A): H 8.060 8.060 7.649 0.411 RESID 29 (K): N 119.940 119.940 119.131 0.809 RESID 29 (K): HA 4.207 4.207 4.056 0.151 RESID 29 (K): C 180.320 180.320 179.242 1.078 RESID 29 (K): CA 59.650 59.650 59.067 0.583 RESID 29 (K): CB 33.290 33.290 32.363 0.927 RESID 29 (K): H 7.850 7.850 7.710 0.140 RESID 30 (I): N 121.080 121.080 120.937 0.143 RESID 30 (I): HA 3.507 3.507 3.615 -0.108 RESID 30 (I): C 178.310 178.310 177.196 1.114 RESID 30 (I): CA 66.150 66.150 65.590 0.561 RESID 30 (I): CB 36.800 36.800 37.790 -0.990 RESID 30 (I): H 8.280 8.280 8.399 -0.119 RESID 31 (Q): N 123.490 123.490 120.335 3.155 RESID 31 (Q): HA 3.829 3.829 3.964 -0.135 RESID 31 (Q): C 178.890 178.890 178.442 0.448 RESID 31 (Q): CA 60.000 60.000 59.232 0.768 RESID 31 (Q): CB 27.720 27.720 28.296 -0.576 RESID 31 (Q): H 8.580 8.580 7.934 0.646 RESID 32 (D): N 119.360 119.360 119.138 0.222 RESID 32 (D): HA 4.354 4.354 4.389 -0.035 RESID 32 (D): C 177.250 177.250 177.446 -0.196 RESID 32 (D): CA 57.190 57.190 56.987 0.203 RESID 32 (D): CB 40.580 40.580 40.809 -0.228 RESID 32 (D): H 8.010 8.010 7.991 0.019 RESID 33 (K): N 115.130 115.130 118.297 -3.167 RESID 33 (K): HA 4.337 4.337 4.326 0.011 RESID 33 (K): C 177.870 177.870 178.506 -0.636 RESID 33 (K): CA 58.050 58.050 57.858 0.192 RESID 33 (K): CB 34.170 34.170 32.868 1.302 RESID 33 (K): H 7.430 7.430 7.369 0.061 RESID 34 (E): N 113.870 113.870 115.315 -1.445 RESID 34 (E): HA 4.625 4.625 4.478 0.147 RESID 34 (E): C 177.840 177.840 177.651 0.189 RESID 34 (E): CA 55.170 55.170 56.034 -0.864 RESID 34 (E): CB 32.660 32.660 31.180 1.480 RESID 34 (E): H 8.740 8.740 8.443 0.297 RESID 35 (G): N 108.650 108.650 109.177 -0.527 RESID 35 (G): C 173.960 173.960 174.513 -0.553 RESID 35 (G): CA 46.080 46.080 45.697 0.383 RESID 35 (G): H 8.530 8.530 8.020 0.510 RESID 36 (I): N 119.880 119.880 122.107 -2.227 RESID 36 (I): HA 4.445 4.445 4.247 0.198 RESID 36 (I): C 173.590 173.590 174.398 -0.808 RESID 36 (I): CA 57.750 57.750 58.012 -0.262 RESID 36 (I): CB 40.580 40.580 38.235 2.345 RESID 36 (I): H 6.150 6.150 7.456 -1.306 RESID 37 (P): HA 4.634 4.634 4.820 -0.186 RESID 37 (P): C 176.940 176.940 176.273 0.667 RESID 37 (P): CA 61.660 61.660 61.092 0.568 RESID 37 (P): CB 31.850 31.850 31.302 0.548 RESID 38 (P): HA 4.117 4.117 4.064 0.053 RESID 38 (P): C 178.320 178.320 178.794 -0.474 RESID 38 (P): CA 66.260 66.260 66.305 -0.045 RESID 38 (P): CB 32.890 32.890 31.770 1.120 RESID 39 (D): N 113.380 113.380 115.493 -2.113 RESID 39 (D): HA 4.430 4.430 4.341 0.088 RESID 39 (D): C 177.090 177.090 177.527 -0.437 RESID 39 (D): CA 55.640 55.640 56.694 -1.054 RESID 39 (D): CB 39.540 39.540 40.510 -0.970 RESID 39 (D): H 8.550 8.550 8.719 -0.169 RESID 40 (Q): N 116.780 116.780 116.143 0.637 RESID 40 (Q): HA 4.464 4.464 4.368 0.096 RESID 40 (Q): C 175.380 175.380 176.142 -0.762 RESID 40 (Q): CA 55.640 55.640 55.324 0.316 RESID 40 (Q): CB 30.140 30.140 29.689 0.451 RESID 40 (Q): H 7.820 7.820 7.899 -0.079 RESID 41 (Q): N 117.720 117.720 119.787 -2.067 RESID 41 (Q): HA 4.244 4.244 4.368 -0.124 RESID 41 (Q): C 176.300 176.300 175.484 0.816 RESID 41 (Q): CA 56.470 56.470 55.713 0.757 RESID 41 (Q): CB 31.650 31.650 29.333 2.317 RESID 41 (Q): H 7.480 7.480 7.553 -0.073 RESID 42 (R): N 122.680 122.680 126.343 -3.663 RESID 42 (R): HA 4.500 4.500 4.506 -0.006 RESID 42 (R): C 174.050 174.050 174.518 -0.468 RESID 42 (R): CA 55.050 55.050 55.008 0.042 RESID 42 (R): CB 31.750 31.750 31.619 0.131 RESID 42 (R): H 8.530 8.530 8.959 -0.429 RESID 43 (L): N 124.040 124.040 127.289 -3.249 RESID 43 (L): C 175.290 175.290 174.814 0.476 RESID 43 (L): CA 52.980 52.980 54.063 -1.083 RESID 43 (L): CB 45.790 45.790 44.348 1.442 RESID 43 (L): H 8.820 8.820 8.771 0.049 RESID 44 (I): N 121.920 121.920 124.206 -2.286 RESID 44 (I): HA 4.992 4.992 4.806 0.186 RESID 44 (I): C 176.060 176.060 174.245 1.815 RESID 44 (I): CA 58.980 58.980 59.674 -0.694 RESID 44 (I): CB 41.420 41.420 41.504 -0.084 RESID 44 (I): H 9.030 9.030 8.032 0.998 RESID 45 (F): N 125.390 125.390 127.583 -2.193 RESID 45 (F): HA 5.045 5.045 5.043 0.002 RESID 45 (F): C 174.470 174.470 174.701 -0.231 RESID 45 (F): CA 57.020 57.020 56.258 0.762 RESID 45 (F): CB 43.760 43.760 42.974 0.785 RESID 45 (F): H 8.830 8.830 8.427 0.403 RESID 46 (A): N 132.200 132.200 129.823 2.377 RESID 46 (A): HA 3.690 3.690 3.564 0.126 RESID 46 (A): C 177.290 177.290 177.369 -0.079 RESID 46 (A): CA 52.540 52.540 52.741 -0.201 RESID 46 (A): CB 16.570 16.570 16.482 0.088 RESID 46 (A): H 8.810 8.810 8.309 0.501 RESID 47 (G): N 102.340 102.340 104.359 -2.019 RESID 47 (G): C 173.810 173.810 174.211 -0.401 RESID 47 (G): CA 45.350 45.350 45.518 -0.168 RESID 47 (G): H 8.130 8.130 8.485 -0.355 RESID 48 (K): N 121.570 121.570 121.578 -0.008 RESID 48 (K): HA 4.622 4.622 4.570 0.052 RESID 48 (K): C 174.700 174.700 175.228 -0.528 RESID 48 (K): CA 54.550 54.550 55.007 -0.457 RESID 48 (K): CB 34.530 34.530 34.519 0.011 RESID 48 (K): H 7.980 7.980 7.524 0.456 RESID 49 (Q): N 122.410 122.410 126.244 -3.834 RESID 49 (Q): HA 4.560 4.560 4.375 0.185 RESID 49 (Q): C 175.670 175.670 175.758 -0.088 RESID 49 (Q): CA 55.740 55.740 56.450 -0.710 RESID 49 (Q): CB 29.000 29.000 29.271 -0.271 RESID 49 (Q): H 8.600 8.600 8.596 0.004 RESID 50 (L): N 125.520 125.520 127.775 -2.255 RESID 50 (L): HA 4.090 4.090 3.962 0.128 RESID 50 (L): C 176.660 176.660 175.961 0.699 RESID 50 (L): CA 54.240 54.240 55.036 -0.796 RESID 50 (L): CB 41.570 41.570 42.125 -0.555 RESID 50 (L): H 8.530 8.530 8.359 0.171 RESID 51 (E): N 122.940 122.940 123.750 -0.810 RESID 51 (E): HA 4.488 4.488 4.565 -0.077 RESID 51 (E): C 175.870 175.870 176.495 -0.625 RESID 51 (E): CA 55.960 55.960 54.946 1.014 RESID 51 (E): CB 31.570 31.570 32.703 -1.133 RESID 51 (E): H 8.400 8.400 8.377 0.023 RESID 52 (D): N 120.030 120.030 127.218 -7.188 RESID 52 (D): HA 4.359 4.359 4.444 -0.085 RESID 52 (D): C 177.330 177.330 177.828 -0.498 RESID 52 (D): CA 56.960 56.960 57.843 -0.883 RESID 52 (D): CB 40.850 40.850 40.728 0.122 RESID 52 (D): H 8.160 8.160 8.847 -0.687 RESID 53 (G): N 106.660 106.660 105.674 0.986 RESID 53 (G): C 174.870 174.870 174.565 0.305 RESID 53 (G): CA 45.170 45.170 44.912 0.258 RESID 53 (G): H 9.390 9.390 8.621 0.769 RESID 54 (R): N 119.050 119.050 120.225 -1.175 RESID 54 (R): HA 4.695 4.695 4.472 0.223 RESID 54 (R): C 175.350 175.350 175.789 -0.439 RESID 54 (R): CA 54.390 54.390 55.599 -1.209 RESID 54 (R): CB 32.650 32.650 31.413 1.236 RESID 54 (R): H 7.460 7.460 7.368 0.092 RESID 55 (T): N 108.400 108.400 111.570 -3.170 RESID 55 (T): HA 5.240 5.240 4.982 0.258 RESID 55 (T): C 176.560 176.560 176.010 0.550 RESID 55 (T): CA 59.690 59.690 59.730 -0.040 RESID 55 (T): CB 72.260 72.260 71.820 0.440 RESID 55 (T): H 8.730 8.730 8.741 -0.011 RESID 56 (L): N 117.920 117.920 122.057 -4.137 RESID 56 (L): HA 4.060 4.060 4.099 -0.039 RESID 56 (L): C 180.810 180.810 179.126 1.684 RESID 56 (L): CA 58.710 58.710 58.375 0.335 RESID 56 (L): CB 40.370 40.370 41.370 -1.000 RESID 56 (L): H 8.140 8.140 8.196 -0.056 RESID 57 (S): N 113.330 113.330 115.020 -1.690 RESID 57 (S): HA 4.370 4.370 4.215 0.155 RESID 57 (S): C 178.310 178.310 176.687 1.623 RESID 57 (S): CA 61.080 61.080 61.626 -0.546 RESID 57 (S): CB 62.530 62.530 62.626 -0.096 RESID 57 (S): H 8.470 8.470 8.002 0.468 RESID 58 (D): N 124.190 124.190 122.472 1.718 RESID 58 (D): HA 4.296 4.296 4.354 -0.058 RESID 58 (D): C 177.400 177.400 176.551 0.849 RESID 58 (D): CA 57.180 57.180 56.534 0.646 RESID 58 (D): CB 40.100 40.100 40.318 -0.218 RESID 58 (D): H 7.930 7.930 8.116 -0.186 RESID 59 (Y): N 115.510 115.510 114.763 0.747 RESID 59 (Y): HA 4.670 4.670 4.734 -0.064 RESID 59 (Y): C 174.700 174.700 175.087 -0.387 RESID 59 (Y): CA 58.250 58.250 56.717 1.533 RESID 59 (Y): CB 40.070 40.070 38.227 1.843 RESID 59 (Y): H 7.250 7.250 7.281 -0.031 RESID 60 (N): N 115.900 115.900 118.042 -2.142 RESID 60 (N): HA 4.355 4.355 4.365 -0.010 RESID 60 (N): C 174.340 174.340 174.188 0.152 RESID 60 (N): CA 54.120 54.120 54.186 -0.066 RESID 60 (N): CB 37.410 37.410 37.176 0.234 RESID 60 (N): H 8.150 8.150 7.838 0.312 RESID 61 (I): N 118.600 118.600 119.595 -0.995 RESID 61 (I): HA 3.393 3.393 3.877 -0.484 RESID 61 (I): C 174.610 174.610 175.112 -0.502 RESID 61 (I): CA 62.420 62.420 61.017 1.403 RESID 61 (I): CB 36.740 36.740 38.209 -1.469 RESID 61 (I): H 7.250 7.250 7.503 -0.253 RESID 62 (Q): N 124.740 124.740 125.565 -0.825 RESID 62 (Q): HA 4.506 4.506 4.734 -0.228 RESID 62 (Q): C 175.970 175.970 175.274 0.696 RESID 62 (Q): CA 53.660 53.660 53.463 0.197 RESID 62 (Q): CB 31.650 31.650 31.449 0.201 RESID 62 (Q): H 7.610 7.610 7.970 -0.360 RESID 63 (K): N 120.300 120.300 123.421 -3.121 RESID 63 (K): HA 4.001 4.001 3.925 0.076 RESID 63 (K): C 175.810 175.810 176.873 -1.063 RESID 63 (K): CA 57.790 57.790 57.962 -0.172 RESID 63 (K): CB 32.650 32.650 32.490 0.160 RESID 63 (K): H 8.490 8.490 8.703 -0.213 RESID 64 (E): N 113.950 113.950 120.468 -6.518 RESID 64 (E): HA 3.465 3.465 3.603 -0.138 RESID 64 (E): C 175.250 175.250 175.683 -0.433 RESID 64 (E): CA 57.890 57.890 57.292 0.598 RESID 64 (E): CB 25.900 25.900 28.744 -2.844 RESID 64 (E): H 9.280 9.280 8.830 0.450 RESID 65 (S): N 114.730 114.730 114.816 -0.086 RESID 65 (S): HA 4.640 4.640 4.559 0.081 RESID 65 (S): C 172.160 172.160 173.923 -1.763 RESID 65 (S): CA 60.890 60.890 60.132 0.758 RESID 65 (S): CB 64.910 64.910 63.858 1.052 RESID 65 (S): H 7.670 7.670 7.484 0.186 RESID 66 (T): N 117.110 117.110 122.530 -5.420 RESID 66 (T): HA 5.270 5.270 4.951 0.319 RESID 66 (T): C 173.950 173.950 174.451 -0.501 RESID 66 (T): CA 62.340 62.340 62.831 -0.492 RESID 66 (T): CB 70.080 70.080 69.456 0.624 RESID 66 (T): H 8.730 8.730 8.703 0.027 RESID 67 (L): N 127.110 127.110 127.869 -0.759 RESID 67 (L): HA 5.060 5.060 4.835 0.225 RESID 67 (L): C 175.770 175.770 175.787 -0.017 RESID 67 (L): CA 53.900 53.900 54.507 -0.607 RESID 67 (L): CB 44.260 44.260 43.425 0.835 RESID 67 (L): H 9.410 9.410 9.220 0.190 RESID 68 (H): N 118.380 118.380 124.123 -5.743 RESID 68 (H): HA 5.240 5.240 5.182 0.058 RESID 68 (H): C 173.150 173.150 175.140 -1.990 RESID 68 (H): CA 55.000 55.000 53.203 1.797 RESID 68 (H): CB 30.530 30.530 30.092 0.438 RESID 68 (H): H 9.230 9.230 8.954 0.276 RESID 69 (L): N 124.460 124.460 127.982 -3.522 RESID 69 (L): HA 5.190 5.190 4.198 0.992 RESID 69 (L): C 175.270 175.270 174.604 0.666 RESID 69 (L): CA 53.890 53.890 56.085 -2.195 RESID 69 (L): CB 44.380 44.380 41.971 2.409 RESID 69 (L): H 8.340 8.340 7.943 0.397 RESID 70 (V): N 126.940 126.940 126.185 0.755 RESID 70 (V): HA 4.350 4.350 4.308 0.042 RESID 70 (V): C 174.000 174.000 174.465 -0.465 RESID 70 (V): CA 60.800 60.800 60.658 0.142 RESID 70 (V): CB 34.910 34.910 35.010 -0.100 RESID 70 (V): H 9.200 9.200 8.994 0.206 RESID 71 (L): N 123.130 123.130 125.236 -2.106 RESID 71 (L): HA 5.060 5.060 4.851 0.209 RESID 71 (L): C 177.830 177.830 175.939 1.891 RESID 71 (L): CA 53.940 53.940 53.398 0.542 RESID 71 (L): CB 42.850 42.850 44.428 -1.578 RESID 71 (L): H 8.120 8.120 8.492 -0.372 RESID 72 (R): N 123.490 123.490 124.545 -1.055 RESID 72 (R): HA 4.301 4.301 4.460 -0.159 RESID 72 (R): C 175.350 175.350 175.254 0.096 RESID 72 (R): CA 55.610 55.610 56.384 -0.774 RESID 72 (R): CB 31.350 31.350 30.483 0.868 RESID 72 (R): H 8.580 8.580 8.140 0.440 N HA C CA CB H RESID 3 (I): -2.712 -0.075 -1.023 0.125 0.697 -0.187 RESID 4 (F): -2.770 0.062 0.009 0.108 -0.351 0.194 RESID 5 (V): -1.562 -0.187 -0.176 -0.355 1.438 0.840 RESID 6 (K): -1.784 0.767 1.223 -0.411 0.225 -0.418 RESID 7 (T): -2.199 0.274 0.380 -0.451 0.272 0.215 RESID 8 (L): -1.905 0.160 1.243 0.039 -0.262 0.186 RESID 9 (T): -1.639 0.158 0.187 -0.755 0.668 -0.133 RESID 10 (G): -2.489 ----- 0.284 0.617 ----- -0.044 RESID 11 (K): -1.373 0.001 0.568 -0.040 -0.194 -0.441 RESID 12 (T): 1.162 -0.378 0.274 1.882 -1.693 0.457 RESID 13 (I): 3.596 -0.111 0.633 -0.357 -1.084 0.556 RESID 14 (T): 0.202 -0.132 0.108 0.309 -0.145 0.365 RESID 15 (L): -0.293 -0.057 -0.238 -0.634 0.709 0.068 RESID 16 (E): -0.521 -0.277 -0.623 -0.190 -0.845 -0.418 RESID 17 (V): -0.035 -0.033 0.212 -1.282 0.646 0.052 RESID 18 (E): -1.993 0.329 0.953 -0.657 -0.493 0.050 RESID 19 (P): ----- -0.155 -1.904 0.357 -0.175 ----- RESID 20 (S): -4.735 -0.055 0.476 -0.132 0.262 -0.900 RESID 21 (D): -0.237 0.022 0.577 1.163 -1.617 0.324 RESID 22 (T): -4.168 0.275 1.180 -1.753 0.318 -0.149 RESID 23 (I): -2.977 -0.051 1.475 -1.442 -3.118 -0.086 RESID 24 (E): 1.436 0.087 -0.070 0.446 -1.149 1.225 RESID 25 (N): 4.846 -0.097 0.704 0.750 0.240 0.341 RESID 26 (V): 1.197 -0.038 0.109 1.150 -0.378 0.468 RESID 27 (K): -0.555 0.448 1.671 -0.299 1.393 1.022 RESID 28 (A): 2.707 0.027 0.856 0.320 -0.682 0.411 RESID 29 (K): 0.809 0.151 1.078 0.583 0.927 0.140 RESID 30 (I): 0.143 -0.108 1.114 0.561 -0.990 -0.119 RESID 31 (Q): 3.155 -0.135 0.448 0.768 -0.576 0.646 RESID 32 (D): 0.222 -0.035 -0.196 0.203 -0.228 0.019 RESID 33 (K): -3.167 0.011 -0.636 0.192 1.302 0.061 RESID 34 (E): -1.445 0.147 0.189 -0.864 1.480 0.297 RESID 35 (G): -0.527 ----- -0.553 0.383 ----- 0.510 RESID 36 (I): -2.227 0.198 -0.808 -0.262 2.345 -1.306 RESID 37 (P): ----- -0.186 0.667 0.568 0.548 ----- RESID 38 (P): ----- 0.053 -0.474 -0.045 1.120 ----- RESID 39 (D): -2.113 0.088 -0.437 -1.054 -0.970 -0.169 RESID 40 (Q): 0.637 0.096 -0.762 0.316 0.451 -0.079 RESID 41 (Q): -2.067 -0.124 0.816 0.757 2.317 -0.073 RESID 42 (R): -3.663 -0.006 -0.468 0.042 0.131 -0.429 RESID 43 (L): -3.249 ----- 0.476 -1.083 1.442 0.049 RESID 44 (I): -2.286 0.186 1.815 -0.694 -0.084 0.998 RESID 45 (F): -2.193 0.002 -0.231 0.762 0.785 0.403 RESID 46 (A): 2.377 0.126 -0.079 -0.201 0.088 0.501 RESID 47 (G): -2.019 ----- -0.401 -0.168 ----- -0.355 RESID 48 (K): -0.008 0.052 -0.528 -0.457 0.011 0.456 RESID 49 (Q): -3.834 0.185 -0.088 -0.710 -0.271 0.004 RESID 50 (L): -2.255 0.128 0.699 -0.796 -0.555 0.171 RESID 51 (E): -0.810 -0.077 -0.625 1.014 -1.133 0.023 RESID 52 (D): -7.188 -0.085 -0.498 -0.883 0.122 -0.687 RESID 53 (G): 0.986 ----- 0.305 0.258 ----- 0.769 RESID 54 (R): -1.175 0.223 -0.439 -1.209 1.236 0.092 RESID 55 (T): -3.170 0.258 0.550 -0.040 0.440 -0.011 RESID 56 (L): -4.137 -0.039 1.684 0.335 -1.000 -0.056 RESID 57 (S): -1.690 0.155 1.623 -0.546 -0.096 0.468 RESID 58 (D): 1.718 -0.058 0.849 0.646 -0.218 -0.186 RESID 59 (Y): 0.747 -0.064 -0.387 1.533 1.843 -0.031 RESID 60 (N): -2.142 -0.010 0.152 -0.066 0.234 0.312 RESID 61 (I): -0.995 -0.484 -0.502 1.403 -1.469 -0.253 RESID 62 (Q): -0.825 -0.228 0.696 0.197 0.201 -0.360 RESID 63 (K): -3.121 0.076 -1.063 -0.172 0.160 -0.213 RESID 64 (E): -6.518 -0.138 -0.433 0.598 -2.844 0.450 RESID 65 (S): -0.086 0.081 -1.763 0.758 1.052 0.186 RESID 66 (T): -5.420 0.319 -0.501 -0.492 0.624 0.027 RESID 67 (L): -0.759 0.225 -0.017 -0.607 0.835 0.190 RESID 68 (H): -5.743 0.058 -1.990 1.797 0.438 0.276 RESID 69 (L): -3.522 0.992 0.666 -2.195 2.409 0.397 RESID 70 (V): 0.755 0.042 -0.465 0.142 -0.100 0.206 RESID 71 (L): -2.106 0.209 1.891 0.542 -1.578 -0.372 RESID 72 (R): -1.055 -0.159 0.096 -0.774 0.868 0.440 DATA CS_STAT_INFO N RMS: 2.660 ppm Count: 68 Average Difference: 1.258 +/- 2.361 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 74 Average Difference: -0.082 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 71 Average Difference: -0.156 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 0.787 ppm Count: 71 Average Difference: 0.012 +/- 0.792 ppm DATA CS_STAT_INFO CB RMS: 1.087 ppm Count: 67 Average Difference: -0.106 +/- 1.090 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 68 Average Difference: -0.116 +/- 0.431 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 126.996 -3.776 RESID 2 (Q): HA 5.249 5.249 4.858 0.391 RESID 2 (Q): C 175.920 175.920 173.886 2.034 RESID 2 (Q): CA 55.080 55.080 55.174 -0.094 RESID 2 (Q): CB 30.760 30.760 30.528 0.232 RESID 2 (Q): H 8.900 8.900 8.743 0.157 RESID 3 (I): N 115.340 115.340 119.563 -4.223 RESID 3 (I): HA 4.213 4.213 4.584 -0.371 RESID 3 (I): C 172.450 172.450 173.364 -0.914 RESID 3 (I): CA 59.570 59.570 59.218 0.352 RESID 3 (I): CB 42.210 42.210 41.614 0.596 RESID 3 (I): H 8.320 8.320 8.135 0.185 RESID 4 (F): N 118.110 118.110 120.663 -2.553 RESID 4 (F): HA 5.630 5.630 5.371 0.259 RESID 4 (F): C 175.320 175.320 174.906 0.414 RESID 4 (F): CA 55.210 55.210 56.048 -0.838 RESID 4 (F): CB 41.480 41.480 42.192 -0.712 RESID 4 (F): H 8.610 8.610 8.082 0.528 RESID 5 (V): N 121.000 121.000 122.630 -1.630 RESID 5 (V): HA 4.725 4.725 4.851 -0.126 RESID 5 (V): C 174.870 174.870 174.206 0.664 RESID 5 (V): CA 60.620 60.620 61.297 -0.677 RESID 5 (V): CB 34.230 34.230 34.153 0.077 RESID 5 (V): H 9.300 9.300 9.306 -0.006 RESID 6 (K): N 127.520 127.520 129.445 -1.925 RESID 6 (K): HA 5.367 5.367 4.728 0.639 RESID 6 (K): C 177.140 177.140 174.987 2.153 RESID 6 (K): CA 54.520 54.520 54.965 -0.445 RESID 6 (K): CB 35.050 35.050 35.245 -0.195 RESID 6 (K): H 8.820 8.820 9.084 -0.264 RESID 7 (T): N 115.400 115.400 121.870 -6.470 RESID 7 (T): HA 4.970 4.970 4.545 0.425 RESID 7 (T): C 176.910 176.910 174.781 2.129 RESID 7 (T): CA 60.470 60.470 61.357 -0.887 RESID 7 (T): CB 70.630 70.630 70.710 -0.080 RESID 7 (T): H 8.730 8.730 8.335 0.395 RESID 8 (L): N 121.330 121.330 126.281 -4.951 RESID 8 (L): HA 4.310 4.310 4.071 0.239 RESID 8 (L): C 178.800 178.800 177.275 1.525 RESID 8 (L): CA 57.580 57.580 58.169 -0.589 RESID 8 (L): CB 41.970 41.970 42.042 -0.072 RESID 8 (L): H 9.100 9.100 8.427 0.673 RESID 9 (T): N 105.590 105.590 107.737 -2.147 RESID 9 (T): HA 4.428 4.428 4.299 0.129 RESID 9 (T): C 175.520 175.520 175.399 0.121 RESID 9 (T): CA 61.400 61.400 62.346 -0.946 RESID 9 (T): CB 69.140 69.140 68.189 0.951 RESID 9 (T): H 7.630 7.630 7.873 -0.243 RESID 10 (G): N 108.890 108.890 110.986 -2.096 RESID 10 (G): C 174.070 174.070 174.046 0.024 RESID 10 (G): CA 45.460 45.460 44.749 0.710 RESID 10 (G): H 7.810 7.810 8.181 -0.371 RESID 11 (K): N 121.600 121.600 123.864 -2.264 RESID 11 (K): HA 4.361 4.361 4.003 0.358 RESID 11 (K): C 175.940 175.940 175.341 0.599 RESID 11 (K): CA 56.280 56.280 57.601 -1.321 RESID 11 (K): CB 33.200 33.200 32.819 0.381 RESID 11 (K): H 7.280 7.280 7.938 -0.658 RESID 12 (T): N 120.440 120.440 117.547 2.893 RESID 12 (T): HA 5.046 5.046 4.966 0.080 RESID 12 (T): C 174.320 174.320 174.146 0.174 RESID 12 (T): CA 62.390 62.390 60.901 1.489 RESID 12 (T): CB 69.910 69.910 70.887 -0.977 RESID 12 (T): H 8.650 8.650 8.246 0.404 RESID 13 (I): N 127.110 127.110 120.733 6.377 RESID 13 (I): HA 4.544 4.544 4.842 -0.298 RESID 13 (I): C 175.220 175.220 174.072 1.148 RESID 13 (I): CA 59.980 59.980 59.633 0.347 RESID 13 (I): CB 40.950 40.950 40.907 0.043 RESID 13 (I): H 9.450 9.450 8.899 0.551 RESID 14 (T): N 121.520 121.520 121.527 -0.007 RESID 14 (T): HA 4.964 4.964 4.816 0.148 RESID 14 (T): C 173.790 173.790 173.556 0.234 RESID 14 (T): CA 61.940 61.940 61.945 -0.005 RESID 14 (T): CB 69.650 69.650 69.593 0.057 RESID 14 (T): H 8.710 8.710 8.370 0.340 RESID 15 (L): N 124.800 124.800 126.361 -1.561 RESID 15 (L): HA 4.780 4.780 4.733 0.047 RESID 15 (L): C 174.670 174.670 174.579 0.091 RESID 15 (L): CA 52.830 52.830 53.802 -0.972 RESID 15 (L): CB 47.070 47.070 45.417 1.653 RESID 15 (L): H 8.710 8.710 8.341 0.369 RESID 16 (E): N 122.160 122.160 123.658 -1.498 RESID 16 (E): HA 4.917 4.917 4.692 0.225 RESID 16 (E): C 175.860 175.860 174.946 0.914 RESID 16 (E): CA 54.820 54.820 55.433 -0.613 RESID 16 (E): CB 29.450 29.450 30.078 -0.628 RESID 16 (E): H 8.140 8.140 8.367 -0.227 RESID 17 (V): N 117.210 117.210 120.157 -2.947 RESID 17 (V): HA 4.714 4.714 4.558 0.156 RESID 17 (V): C 174.160 174.160 174.050 0.110 RESID 17 (V): CA 58.430 58.430 59.945 -1.515 RESID 17 (V): CB 36.400 36.400 35.282 1.118 RESID 17 (V): H 8.900 8.900 8.832 0.068 RESID 18 (E): N 118.990 118.990 118.709 0.281 RESID 18 (E): HA 5.079 5.079 4.675 0.404 RESID 18 (E): C 176.160 176.160 175.219 0.941 RESID 18 (E): CA 52.720 52.720 53.782 -1.062 RESID 18 (E): CB 30.310 30.310 31.692 -1.382 RESID 18 (E): H 8.640 8.640 8.536 0.104 RESID 19 (P): HA 4.141 4.141 4.304 -0.163 RESID 19 (P): C 175.310 175.310 177.677 -2.367 RESID 19 (P): CA 65.470 65.470 65.292 0.178 RESID 19 (P): CB 31.950 31.950 32.098 -0.148 RESID 20 (S): N 103.400 103.400 111.710 -8.310 RESID 20 (S): HA 4.370 4.370 4.301 0.069 RESID 20 (S): C 174.660 174.660 174.422 0.238 RESID 20 (S): CA 57.400 57.400 59.011 -1.611 RESID 20 (S): CB 63.370 63.370 62.748 0.622 RESID 20 (S): H 7.040 7.040 8.111 -1.071 RESID 21 (D): N 123.480 123.480 122.449 1.031 RESID 21 (D): HA 4.695 4.695 4.804 -0.109 RESID 21 (D): C 176.360 176.360 175.228 1.132 RESID 21 (D): CA 55.700 55.700 53.859 1.841 RESID 21 (D): CB 40.800 40.800 42.628 -1.828 RESID 21 (D): H 8.030 8.030 7.493 0.537 RESID 22 (T): N 108.800 108.800 113.771 -4.971 RESID 22 (T): HA 4.920 4.920 4.899 0.021 RESID 22 (T): C 176.750 176.750 176.136 0.614 RESID 22 (T): CA 59.690 59.690 60.247 -0.557 RESID 22 (T): CB 71.200 71.200 71.501 -0.302 RESID 22 (T): H 7.900 7.900 8.018 -0.118 RESID 23 (I): N 121.190 121.190 123.076 -1.886 RESID 23 (I): HA 3.657 3.657 3.655 0.002 RESID 23 (I): C 179.040 179.040 177.828 1.212 RESID 23 (I): CA 62.260 62.260 63.778 -1.518 RESID 23 (I): CB 34.350 34.350 36.232 -1.882 RESID 23 (I): H 8.560 8.560 9.066 -0.506 RESID 24 (E): N 120.830 120.830 120.449 0.381 RESID 24 (E): HA 3.917 3.917 3.931 -0.014 RESID 24 (E): C 178.640 178.640 179.154 -0.514 RESID 24 (E): CA 60.220 60.220 59.757 0.463 RESID 24 (E): CB 28.280 28.280 29.399 -1.119 RESID 24 (E): H 9.760 9.760 8.090 1.670 RESID 25 (N): N 120.570 120.570 117.578 2.992 RESID 25 (N): HA 4.525 4.525 4.582 -0.057 RESID 25 (N): C 178.380 178.380 177.760 0.620 RESID 25 (N): CA 56.060 56.060 55.648 0.412 RESID 25 (N): CB 38.450 38.450 38.760 -0.310 RESID 25 (N): H 7.920 7.920 7.690 0.230 RESID 26 (V): N 121.710 121.710 121.041 0.669 RESID 26 (V): HA 3.397 3.397 3.852 -0.455 RESID 26 (V): C 177.950 177.950 176.592 1.358 RESID 26 (V): CA 67.660 67.660 63.880 3.780 RESID 26 (V): CB 30.840 30.840 31.394 -0.554 RESID 26 (V): H 8.070 8.070 8.418 -0.348 RESID 27 (K): N 118.860 118.860 121.057 -2.197 RESID 27 (K): HA 4.580 4.580 4.288 0.292 RESID 27 (K): C 180.550 180.550 178.859 1.691 RESID 27 (K): CA 59.250 59.250 59.860 -0.610 RESID 27 (K): CB 33.730 33.730 32.168 1.562 RESID 27 (K): H 8.560 8.560 8.606 -0.046 RESID 28 (A): N 123.440 123.440 122.395 1.045 RESID 28 (A): HA 4.160 4.160 4.033 0.127 RESID 28 (A): C 180.300 180.300 179.053 1.247 RESID 28 (A): CA 55.370 55.370 55.232 0.138 RESID 28 (A): CB 17.710 17.710 18.250 -0.540 RESID 28 (A): H 8.060 8.060 7.598 0.462 RESID 29 (K): N 119.940 119.940 119.644 0.296 RESID 29 (K): HA 4.207 4.207 4.036 0.171 RESID 29 (K): C 180.320 180.320 179.087 1.233 RESID 29 (K): CA 59.650 59.650 59.326 0.324 RESID 29 (K): CB 33.290 33.290 32.370 0.920 RESID 29 (K): H 7.850 7.850 7.443 0.407 RESID 30 (I): N 121.080 121.080 120.241 0.839 RESID 30 (I): HA 3.507 3.507 3.543 -0.036 RESID 30 (I): C 178.310 178.310 177.437 0.873 RESID 30 (I): CA 66.150 66.150 65.270 0.880 RESID 30 (I): CB 36.800 36.800 37.449 -0.649 RESID 30 (I): H 8.280 8.280 8.246 0.034 RESID 31 (Q): N 123.490 123.490 119.864 3.626 RESID 31 (Q): HA 3.829 3.829 3.938 -0.109 RESID 31 (Q): C 178.890 178.890 178.311 0.579 RESID 31 (Q): CA 60.000 60.000 58.817 1.183 RESID 31 (Q): CB 27.720 27.720 28.559 -0.839 RESID 31 (Q): H 8.580 8.580 8.011 0.569 RESID 32 (D): N 119.360 119.360 119.190 0.170 RESID 32 (D): HA 4.354 4.354 4.407 -0.053 RESID 32 (D): C 177.250 177.250 178.073 -0.823 RESID 32 (D): CA 57.190 57.190 56.754 0.436 RESID 32 (D): CB 40.580 40.580 40.919 -0.339 RESID 32 (D): H 8.010 8.010 8.357 -0.347 RESID 33 (K): N 115.130 115.130 118.572 -3.442 RESID 33 (K): HA 4.337 4.337 4.304 0.033 RESID 33 (K): C 177.870 177.870 178.356 -0.486 RESID 33 (K): CA 58.050 58.050 57.974 0.076 RESID 33 (K): CB 34.170 34.170 33.369 0.801 RESID 33 (K): H 7.430 7.430 7.492 -0.062 RESID 34 (E): N 113.870 113.870 114.746 -0.876 RESID 34 (E): HA 4.625 4.625 4.514 0.111 RESID 34 (E): C 177.840 177.840 177.211 0.629 RESID 34 (E): CA 55.170 55.170 56.206 -1.036 RESID 34 (E): CB 32.660 32.660 31.980 0.680 RESID 34 (E): H 8.740 8.740 8.278 0.462 RESID 35 (G): N 108.650 108.650 108.676 -0.026 RESID 35 (G): C 173.960 173.960 174.758 -0.798 RESID 35 (G): CA 46.080 46.080 45.700 0.381 RESID 35 (G): H 8.530 8.530 7.692 0.838 RESID 36 (I): N 119.880 119.880 122.628 -2.748 RESID 36 (I): HA 4.445 4.445 4.165 0.280 RESID 36 (I): C 173.590 173.590 174.187 -0.597 RESID 36 (I): CA 57.750 57.750 58.696 -0.946 RESID 36 (I): CB 40.580 40.580 37.999 2.581 RESID 36 (I): H 6.150 6.150 7.720 -1.570 RESID 37 (P): HA 4.634 4.634 4.621 0.013 RESID 37 (P): C 176.940 176.940 176.064 0.876 RESID 37 (P): CA 61.660 61.660 61.569 0.091 RESID 37 (P): CB 31.850 31.850 31.021 0.829 RESID 38 (P): HA 4.117 4.117 4.218 -0.101 RESID 38 (P): C 178.320 178.320 178.369 -0.049 RESID 38 (P): CA 66.260 66.260 65.191 1.069 RESID 38 (P): CB 32.890 32.890 31.682 1.208 RESID 39 (D): N 113.380 113.380 118.494 -5.114 RESID 39 (D): HA 4.430 4.430 4.255 0.175 RESID 39 (D): C 177.090 177.090 178.045 -0.955 RESID 39 (D): CA 55.640 55.640 57.916 -2.276 RESID 39 (D): CB 39.540 39.540 40.645 -1.105 RESID 39 (D): H 8.550 8.550 8.523 0.027 RESID 40 (Q): N 116.780 116.780 117.935 -1.155 RESID 40 (Q): HA 4.464 4.464 4.297 0.167 RESID 40 (Q): C 175.380 175.380 176.474 -1.094 RESID 40 (Q): CA 55.640 55.640 56.716 -1.076 RESID 40 (Q): CB 30.140 30.140 29.967 0.173 RESID 40 (Q): H 7.820 7.820 8.007 -0.187 RESID 41 (Q): N 117.720 117.720 119.326 -1.606 RESID 41 (Q): HA 4.244 4.244 3.962 0.282 RESID 41 (Q): C 176.300 176.300 176.010 0.290 RESID 41 (Q): CA 56.470 56.470 57.852 -1.382 RESID 41 (Q): CB 31.650 31.650 28.550 3.100 RESID 41 (Q): H 7.480 7.480 7.307 0.173 RESID 42 (R): N 122.680 122.680 126.862 -4.182 RESID 42 (R): HA 4.500 4.500 4.625 -0.125 RESID 42 (R): C 174.050 174.050 174.649 -0.599 RESID 42 (R): CA 55.050 55.050 53.656 1.394 RESID 42 (R): CB 31.750 31.750 30.678 1.072 RESID 42 (R): H 8.530 8.530 8.510 0.020 RESID 43 (L): N 124.040 124.040 125.100 -1.060 RESID 43 (L): C 175.290 175.290 176.462 -1.172 RESID 43 (L): CA 52.980 52.980 56.322 -3.342 RESID 43 (L): CB 45.790 45.790 42.014 3.776 RESID 43 (L): H 8.820 8.820 8.518 0.302 RESID 44 (I): N 121.920 121.920 122.034 -0.114 RESID 44 (I): HA 4.992 4.992 5.065 -0.073 RESID 44 (I): C 176.060 176.060 174.724 1.336 RESID 44 (I): CA 58.980 58.980 60.108 -1.128 RESID 44 (I): CB 41.420 41.420 41.362 0.058 RESID 44 (I): H 9.030 9.030 7.749 1.281 RESID 45 (F): N 125.390 125.390 127.259 -1.869 RESID 45 (F): HA 5.045 5.045 5.012 0.033 RESID 45 (F): C 174.470 174.470 174.433 0.037 RESID 45 (F): CA 57.020 57.020 56.363 0.657 RESID 45 (F): CB 43.760 43.760 43.347 0.413 RESID 45 (F): H 8.830 8.830 8.621 0.209 RESID 46 (A): N 132.200 132.200 128.065 4.135 RESID 46 (A): HA 3.690 3.690 3.725 -0.035 RESID 46 (A): C 177.290 177.290 177.865 -0.575 RESID 46 (A): CA 52.540 52.540 52.850 -0.310 RESID 46 (A): CB 16.570 16.570 17.029 -0.459 RESID 46 (A): H 8.810 8.810 8.834 -0.024 RESID 47 (G): N 102.340 102.340 102.493 -0.153 RESID 47 (G): C 173.810 173.810 174.257 -0.447 RESID 47 (G): CA 45.350 45.350 45.057 0.293 RESID 47 (G): H 8.130 8.130 8.429 -0.299 RESID 48 (K): N 121.570 121.570 120.724 0.846 RESID 48 (K): HA 4.622 4.622 4.640 -0.018 RESID 48 (K): C 174.700 174.700 175.234 -0.534 RESID 48 (K): CA 54.550 54.550 55.095 -0.545 RESID 48 (K): CB 34.530 34.530 35.252 -0.722 RESID 48 (K): H 7.980 7.980 8.022 -0.042 RESID 49 (Q): N 122.410 122.410 122.130 0.280 RESID 49 (Q): HA 4.560 4.560 4.796 -0.236 RESID 49 (Q): C 175.670 175.670 176.248 -0.578 RESID 49 (Q): CA 55.740 55.740 55.814 -0.074 RESID 49 (Q): CB 29.000 29.000 29.748 -0.748 RESID 49 (Q): H 8.600 8.600 8.540 0.060 RESID 50 (L): N 125.520 125.520 124.634 0.886 RESID 50 (L): HA 4.090 4.090 4.112 -0.022 RESID 50 (L): C 176.660 176.660 176.459 0.201 RESID 50 (L): CA 54.240 54.240 54.110 0.130 RESID 50 (L): CB 41.570 41.570 41.331 0.239 RESID 50 (L): H 8.530 8.530 8.489 0.041 RESID 51 (E): N 122.940 122.940 125.736 -2.796 RESID 51 (E): HA 4.488 4.488 4.294 0.194 RESID 51 (E): C 175.870 175.870 176.951 -1.081 RESID 51 (E): CA 55.960 55.960 56.424 -0.464 RESID 51 (E): CB 31.570 31.570 31.127 0.443 RESID 51 (E): H 8.400 8.400 8.120 0.280 RESID 52 (D): N 120.030 120.030 126.607 -6.577 RESID 52 (D): HA 4.359 4.359 4.510 -0.151 RESID 52 (D): C 177.330 177.330 177.687 -0.357 RESID 52 (D): CA 56.960 56.960 56.968 -0.008 RESID 52 (D): CB 40.850 40.850 40.672 0.178 RESID 52 (D): H 8.160 8.160 8.796 -0.636 RESID 53 (G): N 106.660 106.660 104.256 2.404 RESID 53 (G): C 174.870 174.870 174.554 0.316 RESID 53 (G): CA 45.170 45.170 45.015 0.155 RESID 53 (G): H 9.390 9.390 8.311 1.079 RESID 54 (R): N 119.050 119.050 119.369 -0.319 RESID 54 (R): HA 4.695 4.695 4.492 0.203 RESID 54 (R): C 175.350 175.350 174.978 0.372 RESID 54 (R): CA 54.390 54.390 54.479 -0.089 RESID 54 (R): CB 32.650 32.650 33.469 -0.819 RESID 54 (R): H 7.460 7.460 7.228 0.232 RESID 55 (T): N 108.400 108.400 111.970 -3.570 RESID 55 (T): HA 5.240 5.240 4.841 0.399 RESID 55 (T): C 176.560 176.560 176.125 0.435 RESID 55 (T): CA 59.690 59.690 60.452 -0.762 RESID 55 (T): CB 72.260 72.260 70.375 1.885 RESID 55 (T): H 8.730 8.730 8.802 -0.072 RESID 56 (L): N 117.920 117.920 122.659 -4.739 RESID 56 (L): HA 4.060 4.060 3.968 0.092 RESID 56 (L): C 180.810 180.810 178.667 2.143 RESID 56 (L): CA 58.710 58.710 58.443 0.267 RESID 56 (L): CB 40.370 40.370 41.415 -1.045 RESID 56 (L): H 8.140 8.140 8.564 -0.424 RESID 57 (S): N 113.330 113.330 113.471 -0.141 RESID 57 (S): HA 4.370 4.370 4.122 0.248 RESID 57 (S): C 178.310 178.310 176.452 1.858 RESID 57 (S): CA 61.080 61.080 61.246 -0.166 RESID 57 (S): CB 62.530 62.530 62.684 -0.154 RESID 57 (S): H 8.470 8.470 7.819 0.651 RESID 58 (D): N 124.190 124.190 121.248 2.942 RESID 58 (D): HA 4.296 4.296 4.314 -0.018 RESID 58 (D): C 177.400 177.400 176.541 0.859 RESID 58 (D): CA 57.180 57.180 56.352 0.828 RESID 58 (D): CB 40.100 40.100 40.158 -0.058 RESID 58 (D): H 7.930 7.930 7.904 0.026 RESID 59 (Y): N 115.510 115.510 115.152 0.358 RESID 59 (Y): HA 4.670 4.670 4.721 -0.051 RESID 59 (Y): C 174.700 174.700 175.398 -0.698 RESID 59 (Y): CA 58.250 58.250 56.758 1.492 RESID 59 (Y): CB 40.070 40.070 38.650 1.420 RESID 59 (Y): H 7.250 7.250 7.234 0.016 RESID 60 (N): N 115.900 115.900 117.613 -1.713 RESID 60 (N): HA 4.355 4.355 4.375 -0.020 RESID 60 (N): C 174.340 174.340 174.374 -0.034 RESID 60 (N): CA 54.120 54.120 54.509 -0.389 RESID 60 (N): CB 37.410 37.410 37.740 -0.330 RESID 60 (N): H 8.150 8.150 7.976 0.174 RESID 61 (I): N 118.600 118.600 120.479 -1.879 RESID 61 (I): HA 3.393 3.393 3.639 -0.246 RESID 61 (I): C 174.610 174.610 175.124 -0.514 RESID 61 (I): CA 62.420 62.420 62.271 0.149 RESID 61 (I): CB 36.740 36.740 37.552 -0.812 RESID 61 (I): H 7.250 7.250 7.403 -0.153 RESID 62 (Q): N 124.740 124.740 125.018 -0.278 RESID 62 (Q): HA 4.506 4.506 4.740 -0.234 RESID 62 (Q): C 175.970 175.970 175.648 0.322 RESID 62 (Q): CA 53.660 53.660 53.296 0.364 RESID 62 (Q): CB 31.650 31.650 32.806 -1.156 RESID 62 (Q): H 7.610 7.610 7.935 -0.325 RESID 63 (K): N 120.300 120.300 122.743 -2.443 RESID 63 (K): HA 4.001 4.001 3.816 0.185 RESID 63 (K): C 175.810 175.810 176.775 -0.965 RESID 63 (K): CA 57.790 57.790 58.287 -0.497 RESID 63 (K): CB 32.650 32.650 31.991 0.659 RESID 63 (K): H 8.490 8.490 8.781 -0.291 RESID 64 (E): N 113.950 113.950 120.122 -6.172 RESID 64 (E): HA 3.465 3.465 4.120 -0.655 RESID 64 (E): C 175.250 175.250 175.300 -0.050 RESID 64 (E): CA 57.890 57.890 58.144 -0.254 RESID 64 (E): CB 25.900 25.900 28.412 -2.512 RESID 64 (E): H 9.280 9.280 8.736 0.544 RESID 65 (S): N 114.730 114.730 113.679 1.051 RESID 65 (S): HA 4.640 4.640 4.832 -0.192 RESID 65 (S): C 172.160 172.160 174.092 -1.932 RESID 65 (S): CA 60.890 60.890 58.337 2.553 RESID 65 (S): CB 64.910 64.910 65.790 -0.880 RESID 65 (S): H 7.670 7.670 7.794 -0.124 RESID 66 (T): N 117.110 117.110 119.445 -2.335 RESID 66 (T): HA 5.270 5.270 5.160 0.110 RESID 66 (T): C 173.950 173.950 174.470 -0.520 RESID 66 (T): CA 62.340 62.340 62.310 0.030 RESID 66 (T): CB 70.080 70.080 69.880 0.200 RESID 66 (T): H 8.730 8.730 8.528 0.202 RESID 67 (L): N 127.110 127.110 129.016 -1.906 RESID 67 (L): HA 5.060 5.060 4.743 0.317 RESID 67 (L): C 175.770 175.770 175.477 0.293 RESID 67 (L): CA 53.900 53.900 54.172 -0.272 RESID 67 (L): CB 44.260 44.260 44.044 0.216 RESID 67 (L): H 9.410 9.410 9.299 0.111 RESID 68 (H): N 118.380 118.380 122.666 -4.286 RESID 68 (H): HA 5.240 5.240 5.549 -0.309 RESID 68 (H): C 173.150 173.150 174.212 -1.062 RESID 68 (H): CA 55.000 55.000 54.595 0.405 RESID 68 (H): CB 30.530 30.530 33.113 -2.583 RESID 68 (H): H 9.230 9.230 9.071 0.159 RESID 69 (L): N 124.460 124.460 121.002 3.458 RESID 69 (L): HA 5.190 5.190 4.587 0.603 RESID 69 (L): C 175.270 175.270 173.927 1.343 RESID 69 (L): CA 53.890 53.890 54.818 -0.928 RESID 69 (L): CB 44.380 44.380 45.344 -0.964 RESID 69 (L): H 8.340 8.340 6.484 1.856 RESID 70 (V): N 126.940 126.940 125.159 1.781 RESID 70 (V): HA 4.350 4.350 4.482 -0.132 RESID 70 (V): C 174.000 174.000 174.707 -0.707 RESID 70 (V): CA 60.800 60.800 60.439 0.361 RESID 70 (V): CB 34.910 34.910 34.112 0.798 RESID 70 (V): H 9.200 9.200 8.287 0.913 RESID 71 (L): N 123.130 123.130 123.485 -0.355 RESID 71 (L): HA 5.060 5.060 4.906 0.154 RESID 71 (L): C 177.830 177.830 177.458 0.372 RESID 71 (L): CA 53.940 53.940 53.942 -0.002 RESID 71 (L): CB 42.850 42.850 43.149 -0.299 RESID 71 (L): H 8.120 8.120 8.405 -0.285 RESID 72 (R): N 123.490 123.490 123.284 0.206 RESID 72 (R): HA 4.301 4.301 4.235 0.066 RESID 72 (R): C 175.350 175.350 175.073 0.277 RESID 72 (R): CA 55.610 55.610 56.280 -0.670 RESID 72 (R): CB 31.350 31.350 31.096 0.254 RESID 72 (R): H 8.580 8.580 8.302 0.278 N HA C CA CB H RESID 3 (I): -4.223 -0.371 -0.914 0.352 0.596 0.185 RESID 4 (F): -2.553 0.259 0.414 -0.838 -0.712 0.528 RESID 5 (V): -1.630 -0.126 0.664 -0.677 0.077 -0.006 RESID 6 (K): -1.925 0.639 2.153 -0.445 -0.195 -0.264 RESID 7 (T): -6.470 0.425 2.129 -0.887 -0.080 0.395 RESID 8 (L): -4.951 0.239 1.525 -0.589 -0.072 0.673 RESID 9 (T): -2.147 0.129 0.121 -0.946 0.951 -0.243 RESID 10 (G): -2.096 ----- 0.024 0.710 ----- -0.371 RESID 11 (K): -2.264 0.358 0.599 -1.321 0.381 -0.658 RESID 12 (T): 2.893 0.080 0.174 1.489 -0.977 0.404 RESID 13 (I): 6.377 -0.298 1.148 0.347 0.043 0.551 RESID 14 (T): -0.007 0.148 0.234 -0.005 0.057 0.340 RESID 15 (L): -1.561 0.047 0.091 -0.972 1.653 0.369 RESID 16 (E): -1.498 0.225 0.914 -0.613 -0.628 -0.227 RESID 17 (V): -2.947 0.156 0.110 -1.515 1.118 0.068 RESID 18 (E): 0.281 0.404 0.941 -1.062 -1.382 0.104 RESID 19 (P): ----- -0.163 -2.367 0.178 -0.148 ----- RESID 20 (S): -8.310 0.069 0.238 -1.611 0.622 -1.071 RESID 21 (D): 1.031 -0.109 1.132 1.841 -1.828 0.537 RESID 22 (T): -4.971 0.021 0.614 -0.557 -0.302 -0.118 RESID 23 (I): -1.886 0.002 1.212 -1.518 -1.882 -0.506 RESID 24 (E): 0.381 -0.014 -0.514 0.463 -1.119 1.670 RESID 25 (N): 2.992 -0.057 0.620 0.412 -0.310 0.230 RESID 26 (V): 0.669 -0.455 1.358 3.780 -0.554 -0.348 RESID 27 (K): -2.197 0.292 1.691 -0.610 1.562 -0.046 RESID 28 (A): 1.045 0.127 1.247 0.138 -0.540 0.462 RESID 29 (K): 0.296 0.171 1.233 0.324 0.920 0.407 RESID 30 (I): 0.839 -0.036 0.873 0.880 -0.649 0.034 RESID 31 (Q): 3.626 -0.109 0.579 1.183 -0.839 0.569 RESID 32 (D): 0.170 -0.053 -0.823 0.436 -0.339 -0.347 RESID 33 (K): -3.442 0.033 -0.486 0.076 0.801 -0.062 RESID 34 (E): -0.876 0.111 0.629 -1.036 0.680 0.462 RESID 35 (G): -0.026 ----- -0.798 0.381 ----- 0.838 RESID 36 (I): -2.748 0.280 -0.597 -0.946 2.581 -1.570 RESID 37 (P): ----- 0.013 0.876 0.091 0.829 ----- RESID 38 (P): ----- -0.101 -0.049 1.069 1.208 ----- RESID 39 (D): -5.114 0.175 -0.955 -2.276 -1.105 0.027 RESID 40 (Q): -1.155 0.167 -1.094 -1.076 0.173 -0.187 RESID 41 (Q): -1.606 0.282 0.290 -1.382 3.100 0.173 RESID 42 (R): -4.182 -0.125 -0.599 1.394 1.072 0.020 RESID 43 (L): -1.060 ----- -1.172 -3.342 3.776 0.302 RESID 44 (I): -0.114 -0.073 1.336 -1.128 0.058 1.281 RESID 45 (F): -1.869 0.033 0.037 0.657 0.413 0.209 RESID 46 (A): 4.135 -0.035 -0.575 -0.310 -0.459 -0.024 RESID 47 (G): -0.153 ----- -0.447 0.293 ----- -0.299 RESID 48 (K): 0.846 -0.018 -0.534 -0.545 -0.722 -0.042 RESID 49 (Q): 0.280 -0.236 -0.578 -0.074 -0.748 0.060 RESID 50 (L): 0.886 -0.022 0.201 0.130 0.239 0.041 RESID 51 (E): -2.796 0.194 -1.081 -0.464 0.443 0.280 RESID 52 (D): -6.577 -0.151 -0.357 -0.008 0.178 -0.636 RESID 53 (G): 2.404 ----- 0.316 0.155 ----- 1.079 RESID 54 (R): -0.319 0.203 0.372 -0.089 -0.819 0.232 RESID 55 (T): -3.570 0.399 0.435 -0.762 1.885 -0.072 RESID 56 (L): -4.739 0.092 2.143 0.267 -1.045 -0.424 RESID 57 (S): -0.141 0.248 1.858 -0.166 -0.154 0.651 RESID 58 (D): 2.942 -0.018 0.859 0.828 -0.058 0.026 RESID 59 (Y): 0.358 -0.051 -0.698 1.492 1.420 0.016 RESID 60 (N): -1.713 -0.020 -0.034 -0.389 -0.330 0.174 RESID 61 (I): -1.879 -0.246 -0.514 0.149 -0.812 -0.153 RESID 62 (Q): -0.278 -0.234 0.322 0.364 -1.156 -0.325 RESID 63 (K): -2.443 0.185 -0.965 -0.497 0.659 -0.291 RESID 64 (E): -6.172 -0.655 -0.050 -0.254 -2.512 0.544 RESID 65 (S): 1.051 -0.192 -1.932 2.553 -0.880 -0.124 RESID 66 (T): -2.335 0.110 -0.520 0.030 0.200 0.202 RESID 67 (L): -1.906 0.317 0.293 -0.272 0.216 0.111 RESID 68 (H): -4.286 -0.309 -1.062 0.405 -2.583 0.159 RESID 69 (L): 3.458 0.603 1.343 -0.928 -0.964 1.856 RESID 70 (V): 1.781 -0.132 -0.707 0.361 0.798 0.913 RESID 71 (L): -0.355 0.154 0.372 -0.002 -0.299 -0.285 RESID 72 (R): 0.206 0.066 0.277 -0.670 0.254 0.278 DATA CS_STAT_INFO N RMS: 2.976 ppm Count: 68 Average Difference: 1.152 +/- 2.765 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 74 Average Difference: -0.078 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.985 ppm Count: 71 Average Difference: -0.220 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 71 Average Difference: 0.108 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 67 Average Difference: -0.030 +/- 1.145 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 68 Average Difference: -0.131 +/- 0.539 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 123.489 -0.269 RESID 2 (Q): HA 5.249 5.249 5.052 0.197 RESID 2 (Q): C 175.920 175.920 175.163 0.757 RESID 2 (Q): CA 55.080 55.080 55.297 -0.217 RESID 2 (Q): CB 30.760 30.760 29.456 1.304 RESID 2 (Q): H 8.900 8.900 8.483 0.417 RESID 3 (I): N 115.340 115.340 119.386 -4.046 RESID 3 (I): HA 4.213 4.213 4.588 -0.375 RESID 3 (I): C 172.450 172.450 173.493 -1.043 RESID 3 (I): CA 59.570 59.570 59.503 0.067 RESID 3 (I): CB 42.210 42.210 41.698 0.512 RESID 3 (I): H 8.320 8.320 7.534 0.786 RESID 4 (F): N 118.110 118.110 118.812 -0.702 RESID 4 (F): HA 5.630 5.630 5.148 0.482 RESID 4 (F): C 175.320 175.320 175.104 0.216 RESID 4 (F): CA 55.210 55.210 55.844 -0.635 RESID 4 (F): CB 41.480 41.480 42.466 -0.986 RESID 4 (F): H 8.610 8.610 8.261 0.349 RESID 5 (V): N 121.000 121.000 121.554 -0.554 RESID 5 (V): HA 4.725 4.725 4.614 0.111 RESID 5 (V): C 174.870 174.870 174.911 -0.041 RESID 5 (V): CA 60.620 60.620 61.744 -1.124 RESID 5 (V): CB 34.230 34.230 32.632 1.598 RESID 5 (V): H 9.300 9.300 8.629 0.671 RESID 6 (K): N 127.520 127.520 129.563 -2.043 RESID 6 (K): HA 5.367 5.367 4.900 0.467 RESID 6 (K): C 177.140 177.140 176.152 0.988 RESID 6 (K): CA 54.520 54.520 55.142 -0.622 RESID 6 (K): CB 35.050 35.050 34.668 0.382 RESID 6 (K): H 8.820 8.820 8.878 -0.058 RESID 7 (T): N 115.400 115.400 117.795 -2.395 RESID 7 (T): HA 4.970 4.970 4.702 0.268 RESID 7 (T): C 176.910 176.910 175.678 1.232 RESID 7 (T): CA 60.470 60.470 60.261 0.209 RESID 7 (T): CB 70.630 70.630 70.665 -0.035 RESID 7 (T): H 8.730 8.730 8.320 0.410 RESID 8 (L): N 121.330 121.330 120.804 0.526 RESID 8 (L): HA 4.310 4.310 4.275 0.035 RESID 8 (L): C 178.800 178.800 177.531 1.269 RESID 8 (L): CA 57.580 57.580 57.384 0.196 RESID 8 (L): CB 41.970 41.970 41.944 0.026 RESID 8 (L): H 9.100 9.100 8.672 0.428 RESID 9 (T): N 105.590 105.590 107.821 -2.231 RESID 9 (T): HA 4.428 4.428 4.307 0.121 RESID 9 (T): C 175.520 175.520 175.457 0.063 RESID 9 (T): CA 61.400 61.400 61.713 -0.313 RESID 9 (T): CB 69.140 69.140 68.862 0.278 RESID 9 (T): H 7.630 7.630 7.665 -0.035 RESID 10 (G): N 108.890 108.890 111.078 -2.188 RESID 10 (G): C 174.070 174.070 174.138 -0.068 RESID 10 (G): CA 45.460 45.460 45.034 0.426 RESID 10 (G): H 7.810 7.810 8.098 -0.288 RESID 11 (K): N 121.600 121.600 122.096 -0.496 RESID 11 (K): HA 4.361 4.361 4.256 0.105 RESID 11 (K): C 175.940 175.940 176.291 -0.351 RESID 11 (K): CA 56.280 56.280 55.968 0.312 RESID 11 (K): CB 33.200 33.200 32.656 0.544 RESID 11 (K): H 7.280 7.280 7.648 -0.368 RESID 12 (T): N 120.440 120.440 121.134 -0.694 RESID 12 (T): HA 5.046 5.046 4.444 0.602 RESID 12 (T): C 174.320 174.320 174.706 -0.386 RESID 12 (T): CA 62.390 62.390 63.512 -1.122 RESID 12 (T): CB 69.910 69.910 69.038 0.872 RESID 12 (T): H 8.650 8.650 8.569 0.081 RESID 13 (I): N 127.110 127.110 130.493 -3.383 RESID 13 (I): HA 4.544 4.544 4.235 0.309 RESID 13 (I): C 175.220 175.220 175.102 0.118 RESID 13 (I): CA 59.980 59.980 61.214 -1.234 RESID 13 (I): CB 40.950 40.950 38.880 2.070 RESID 13 (I): H 9.450 9.450 9.200 0.250 RESID 14 (T): N 121.520 121.520 124.596 -3.076 RESID 14 (T): HA 4.964 4.964 4.524 0.440 RESID 14 (T): C 173.790 173.790 173.775 0.015 RESID 14 (T): CA 61.940 61.940 62.826 -0.886 RESID 14 (T): CB 69.650 69.650 69.461 0.189 RESID 14 (T): H 8.710 8.710 8.605 0.105 RESID 15 (L): N 124.800 124.800 127.820 -3.020 RESID 15 (L): HA 4.780 4.780 4.579 0.201 RESID 15 (L): C 174.670 174.670 175.474 -0.804 RESID 15 (L): CA 52.830 52.830 53.539 -0.709 RESID 15 (L): CB 47.070 47.070 44.785 2.285 RESID 15 (L): H 8.710 8.710 7.966 0.744 RESID 16 (E): N 122.160 122.160 121.809 0.351 RESID 16 (E): HA 4.917 4.917 4.902 0.015 RESID 16 (E): C 175.860 175.860 176.101 -0.241 RESID 16 (E): CA 54.820 54.820 55.654 -0.834 RESID 16 (E): CB 29.450 29.450 30.407 -0.957 RESID 16 (E): H 8.140 8.140 8.496 -0.356 RESID 17 (V): N 117.210 117.210 118.595 -1.385 RESID 17 (V): HA 4.714 4.714 4.545 0.169 RESID 17 (V): C 174.160 174.160 174.399 -0.239 RESID 17 (V): CA 58.430 58.430 58.954 -0.524 RESID 17 (V): CB 36.400 36.400 35.268 1.132 RESID 17 (V): H 8.900 8.900 8.926 -0.026 RESID 18 (E): N 118.990 118.990 118.657 0.333 RESID 18 (E): HA 5.079 5.079 4.843 0.236 RESID 18 (E): C 176.160 176.160 174.687 1.473 RESID 18 (E): CA 52.720 52.720 52.702 0.019 RESID 18 (E): CB 30.310 30.310 32.233 -1.923 RESID 18 (E): H 8.640 8.640 8.353 0.287 RESID 19 (P): HA 4.141 4.141 4.437 -0.296 RESID 19 (P): C 175.310 175.310 177.129 -1.819 RESID 19 (P): CA 65.470 65.470 64.765 0.705 RESID 19 (P): CB 31.950 31.950 32.094 -0.144 RESID 20 (S): N 103.400 103.400 111.984 -8.584 RESID 20 (S): HA 4.370 4.370 4.328 0.042 RESID 20 (S): C 174.660 174.660 174.755 -0.095 RESID 20 (S): CA 57.400 57.400 58.417 -1.017 RESID 20 (S): CB 63.370 63.370 62.583 0.787 RESID 20 (S): H 7.040 7.040 7.881 -0.841 RESID 21 (D): N 123.480 123.480 125.312 -1.832 RESID 21 (D): HA 4.695 4.695 4.395 0.300 RESID 21 (D): C 176.360 176.360 175.758 0.602 RESID 21 (D): CA 55.700 55.700 56.229 -0.529 RESID 21 (D): CB 40.800 40.800 41.465 -0.665 RESID 21 (D): H 8.030 8.030 7.835 0.196 RESID 22 (T): N 108.800 108.800 115.385 -6.585 RESID 22 (T): HA 4.920 4.920 4.529 0.391 RESID 22 (T): C 176.750 176.750 175.623 1.127 RESID 22 (T): CA 59.690 59.690 61.983 -2.292 RESID 22 (T): CB 71.200 71.200 69.982 1.218 RESID 22 (T): H 7.900 7.900 8.361 -0.461 RESID 23 (I): N 121.190 121.190 124.578 -3.388 RESID 23 (I): HA 3.657 3.657 3.705 -0.048 RESID 23 (I): C 179.040 179.040 177.702 1.338 RESID 23 (I): CA 62.260 62.260 61.886 0.374 RESID 23 (I): CB 34.350 34.350 36.615 -2.265 RESID 23 (I): H 8.560 8.560 8.758 -0.198 RESID 24 (E): N 120.830 120.830 120.912 -0.082 RESID 24 (E): HA 3.917 3.917 3.795 0.122 RESID 24 (E): C 178.640 178.640 178.722 -0.082 RESID 24 (E): CA 60.220 60.220 60.437 -0.217 RESID 24 (E): CB 28.280 28.280 29.152 -0.872 RESID 24 (E): H 9.760 9.760 8.693 1.067 RESID 25 (N): N 120.570 120.570 116.056 4.514 RESID 25 (N): HA 4.525 4.525 4.554 -0.029 RESID 25 (N): C 178.380 178.380 177.861 0.519 RESID 25 (N): CA 56.060 56.060 55.696 0.364 RESID 25 (N): CB 38.450 38.450 37.893 0.557 RESID 25 (N): H 7.920 7.920 8.542 -0.622 RESID 26 (V): N 121.710 121.710 120.592 1.118 RESID 26 (V): HA 3.397 3.397 3.518 -0.121 RESID 26 (V): C 177.950 177.950 177.773 0.177 RESID 26 (V): CA 67.660 67.660 66.330 1.330 RESID 26 (V): CB 30.840 30.840 31.460 -0.620 RESID 26 (V): H 8.070 8.070 7.744 0.326 RESID 27 (K): N 118.860 118.860 119.706 -0.846 RESID 27 (K): HA 4.580 4.580 4.129 0.451 RESID 27 (K): C 180.550 180.550 179.087 1.463 RESID 27 (K): CA 59.250 59.250 59.458 -0.208 RESID 27 (K): CB 33.730 33.730 32.234 1.496 RESID 27 (K): H 8.560 8.560 8.012 0.548 RESID 28 (A): N 123.440 123.440 121.760 1.680 RESID 28 (A): HA 4.160 4.160 3.914 0.246 RESID 28 (A): C 180.300 180.300 179.256 1.044 RESID 28 (A): CA 55.370 55.370 55.617 -0.247 RESID 28 (A): CB 17.710 17.710 18.178 -0.468 RESID 28 (A): H 8.060 8.060 8.466 -0.406 RESID 29 (K): N 119.940 119.940 119.435 0.505 RESID 29 (K): HA 4.207 4.207 3.928 0.279 RESID 29 (K): C 180.320 180.320 179.272 1.048 RESID 29 (K): CA 59.650 59.650 59.331 0.319 RESID 29 (K): CB 33.290 33.290 32.212 1.078 RESID 29 (K): H 7.850 7.850 7.525 0.325 RESID 30 (I): N 121.080 121.080 119.367 1.713 RESID 30 (I): HA 3.507 3.507 3.603 -0.096 RESID 30 (I): C 178.310 178.310 177.580 0.730 RESID 30 (I): CA 66.150 66.150 64.979 1.171 RESID 30 (I): CB 36.800 36.800 37.568 -0.768 RESID 30 (I): H 8.280 8.280 7.544 0.736 RESID 31 (Q): N 123.490 123.490 120.948 2.542 RESID 31 (Q): HA 3.829 3.829 4.009 -0.180 RESID 31 (Q): C 178.890 178.890 178.354 0.536 RESID 31 (Q): CA 60.000 60.000 59.135 0.866 RESID 31 (Q): CB 27.720 27.720 28.494 -0.773 RESID 31 (Q): H 8.580 8.580 8.488 0.092 RESID 32 (D): N 119.360 119.360 118.777 0.583 RESID 32 (D): HA 4.354 4.354 4.387 -0.033 RESID 32 (D): C 177.250 177.250 177.689 -0.439 RESID 32 (D): CA 57.190 57.190 56.919 0.272 RESID 32 (D): CB 40.580 40.580 40.868 -0.288 RESID 32 (D): H 8.010 8.010 8.435 -0.425 RESID 33 (K): N 115.130 115.130 117.320 -2.190 RESID 33 (K): HA 4.337 4.337 4.384 -0.047 RESID 33 (K): C 177.870 177.870 178.056 -0.186 RESID 33 (K): CA 58.050 58.050 57.230 0.820 RESID 33 (K): CB 34.170 34.170 34.678 -0.508 RESID 33 (K): H 7.430 7.430 7.497 -0.067 RESID 34 (E): N 113.870 113.870 117.139 -3.269 RESID 34 (E): HA 4.625 4.625 4.437 0.188 RESID 34 (E): C 177.840 177.840 177.495 0.345 RESID 34 (E): CA 55.170 55.170 56.346 -1.176 RESID 34 (E): CB 32.660 32.660 30.404 2.256 RESID 34 (E): H 8.740 8.740 8.164 0.576 RESID 35 (G): N 108.650 108.650 108.709 -0.059 RESID 35 (G): C 173.960 173.960 174.342 -0.382 RESID 35 (G): CA 46.080 46.080 45.506 0.574 RESID 35 (G): H 8.530 8.530 8.074 0.456 RESID 36 (I): N 119.880 119.880 122.906 -3.026 RESID 36 (I): HA 4.445 4.445 4.341 0.104 RESID 36 (I): C 173.590 173.590 174.596 -1.006 RESID 36 (I): CA 57.750 57.750 57.752 -0.002 RESID 36 (I): CB 40.580 40.580 38.420 2.160 RESID 36 (I): H 6.150 6.150 7.589 -1.439 RESID 37 (P): HA 4.634 4.634 4.638 -0.004 RESID 37 (P): C 176.940 176.940 176.758 0.182 RESID 37 (P): CA 61.660 61.660 61.760 -0.100 RESID 37 (P): CB 31.850 31.850 31.198 0.652 RESID 38 (P): HA 4.117 4.117 4.254 -0.137 RESID 38 (P): C 178.320 178.320 178.543 -0.223 RESID 38 (P): CA 66.260 66.260 65.581 0.679 RESID 38 (P): CB 32.890 32.890 31.851 1.039 RESID 39 (D): N 113.380 113.380 118.950 -5.570 RESID 39 (D): HA 4.430 4.430 4.244 0.186 RESID 39 (D): C 177.090 177.090 178.175 -1.085 RESID 39 (D): CA 55.640 55.640 57.738 -2.098 RESID 39 (D): CB 39.540 39.540 40.177 -0.637 RESID 39 (D): H 8.550 8.550 8.634 -0.084 RESID 40 (Q): N 116.780 116.780 117.709 -0.929 RESID 40 (Q): HA 4.464 4.464 4.160 0.304 RESID 40 (Q): C 175.380 175.380 175.895 -0.515 RESID 40 (Q): CA 55.640 55.640 57.095 -1.455 RESID 40 (Q): CB 30.140 30.140 29.124 1.016 RESID 40 (Q): H 7.820 7.820 7.714 0.106 RESID 41 (Q): N 117.720 117.720 119.417 -1.697 RESID 41 (Q): HA 4.244 4.244 4.378 -0.134 RESID 41 (Q): C 176.300 176.300 174.733 1.567 RESID 41 (Q): CA 56.470 56.470 55.255 1.215 RESID 41 (Q): CB 31.650 31.650 28.594 3.056 RESID 41 (Q): H 7.480 7.480 7.403 0.077 RESID 42 (R): N 122.680 122.680 126.506 -3.826 RESID 42 (R): HA 4.500 4.500 4.478 0.022 RESID 42 (R): C 174.050 174.050 174.328 -0.278 RESID 42 (R): CA 55.050 55.050 55.808 -0.758 RESID 42 (R): CB 31.750 31.750 31.411 0.339 RESID 42 (R): H 8.530 8.530 7.882 0.648 RESID 43 (L): N 124.040 124.040 127.060 -3.020 RESID 43 (L): C 175.290 175.290 176.382 -1.092 RESID 43 (L): CA 52.980 52.980 53.432 -0.452 RESID 43 (L): CB 45.790 45.790 44.610 1.180 RESID 43 (L): H 8.820 8.820 8.666 0.154 RESID 44 (I): N 121.920 121.920 117.922 3.998 RESID 44 (I): HA 4.992 4.992 5.189 -0.197 RESID 44 (I): C 176.060 176.060 174.281 1.779 RESID 44 (I): CA 58.980 58.980 59.614 -0.634 RESID 44 (I): CB 41.420 41.420 41.658 -0.238 RESID 44 (I): H 9.030 9.030 8.456 0.574 RESID 45 (F): N 125.390 125.390 125.326 0.064 RESID 45 (F): HA 5.045 5.045 5.057 -0.012 RESID 45 (F): C 174.470 174.470 174.481 -0.011 RESID 45 (F): CA 57.020 57.020 57.241 -0.221 RESID 45 (F): CB 43.760 43.760 43.054 0.706 RESID 45 (F): H 8.830 8.830 8.778 0.052 RESID 46 (A): N 132.200 132.200 130.678 1.522 RESID 46 (A): HA 3.690 3.690 3.740 -0.050 RESID 46 (A): C 177.290 177.290 177.593 -0.303 RESID 46 (A): CA 52.540 52.540 53.152 -0.612 RESID 46 (A): CB 16.570 16.570 16.575 -0.005 RESID 46 (A): H 8.810 8.810 9.067 -0.257 RESID 47 (G): N 102.340 102.340 103.368 -1.028 RESID 47 (G): C 173.810 173.810 174.780 -0.970 RESID 47 (G): CA 45.350 45.350 45.423 -0.074 RESID 47 (G): H 8.130 8.130 8.551 -0.421 RESID 48 (K): N 121.570 121.570 122.735 -1.165 RESID 48 (K): HA 4.622 4.622 4.468 0.154 RESID 48 (K): C 174.700 174.700 175.641 -0.941 RESID 48 (K): CA 54.550 54.550 55.180 -0.630 RESID 48 (K): CB 34.530 34.530 33.266 1.264 RESID 48 (K): H 7.980 7.980 8.072 -0.092 RESID 49 (Q): N 122.410 122.410 126.105 -3.695 RESID 49 (Q): HA 4.560 4.560 4.440 0.120 RESID 49 (Q): C 175.670 175.670 175.514 0.156 RESID 49 (Q): CA 55.740 55.740 56.054 -0.314 RESID 49 (Q): CB 29.000 29.000 29.303 -0.303 RESID 49 (Q): H 8.600 8.600 8.751 -0.151 RESID 50 (L): N 125.520 125.520 128.810 -3.290 RESID 50 (L): HA 4.090 4.090 3.934 0.156 RESID 50 (L): C 176.660 176.660 176.034 0.626 RESID 50 (L): CA 54.240 54.240 53.510 0.730 RESID 50 (L): CB 41.570 41.570 40.532 1.038 RESID 50 (L): H 8.530 8.530 8.245 0.285 RESID 51 (E): N 122.940 122.940 123.860 -0.920 RESID 51 (E): HA 4.488 4.488 4.537 -0.049 RESID 51 (E): C 175.870 175.870 176.365 -0.495 RESID 51 (E): CA 55.960 55.960 54.808 1.152 RESID 51 (E): CB 31.570 31.570 31.896 -0.326 RESID 51 (E): H 8.400 8.400 8.711 -0.311 RESID 52 (D): N 120.030 120.030 123.475 -3.445 RESID 52 (D): HA 4.359 4.359 4.502 -0.143 RESID 52 (D): C 177.330 177.330 178.336 -1.006 RESID 52 (D): CA 56.960 56.960 57.195 -0.235 RESID 52 (D): CB 40.850 40.850 40.458 0.392 RESID 52 (D): H 8.160 8.160 8.776 -0.616 RESID 53 (G): N 106.660 106.660 106.268 0.392 RESID 53 (G): C 174.870 174.870 174.488 0.382 RESID 53 (G): CA 45.170 45.170 45.479 -0.309 RESID 53 (G): H 9.390 9.390 8.404 0.986 RESID 54 (R): N 119.050 119.050 119.593 -0.543 RESID 54 (R): HA 4.695 4.695 4.681 0.014 RESID 54 (R): C 175.350 175.350 175.414 -0.064 RESID 54 (R): CA 54.390 54.390 54.619 -0.229 RESID 54 (R): CB 32.650 32.650 33.059 -0.409 RESID 54 (R): H 7.460 7.460 7.800 -0.340 RESID 55 (T): N 108.400 108.400 114.697 -6.297 RESID 55 (T): HA 5.240 5.240 4.964 0.276 RESID 55 (T): C 176.560 176.560 175.952 0.608 RESID 55 (T): CA 59.690 59.690 61.495 -1.805 RESID 55 (T): CB 72.260 72.260 70.820 1.440 RESID 55 (T): H 8.730 8.730 8.341 0.389 RESID 56 (L): N 117.920 117.920 122.118 -4.198 RESID 56 (L): HA 4.060 4.060 4.142 -0.082 RESID 56 (L): C 180.810 180.810 178.875 1.935 RESID 56 (L): CA 58.710 58.710 57.934 0.776 RESID 56 (L): CB 40.370 40.370 41.219 -0.849 RESID 56 (L): H 8.140 8.140 8.581 -0.441 RESID 57 (S): N 113.330 113.330 114.928 -1.598 RESID 57 (S): HA 4.370 4.370 4.237 0.133 RESID 57 (S): C 178.310 178.310 176.870 1.440 RESID 57 (S): CA 61.080 61.080 61.537 -0.457 RESID 57 (S): CB 62.530 62.530 62.617 -0.087 RESID 57 (S): H 8.470 8.470 7.897 0.573 RESID 58 (D): N 124.190 124.190 124.142 0.048 RESID 58 (D): HA 4.296 4.296 4.340 -0.044 RESID 58 (D): C 177.400 177.400 177.728 -0.328 RESID 58 (D): CA 57.180 57.180 57.457 -0.277 RESID 58 (D): CB 40.100 40.100 40.304 -0.204 RESID 58 (D): H 7.930 7.930 7.672 0.258 RESID 59 (Y): N 115.510 115.510 116.240 -0.730 RESID 59 (Y): HA 4.670 4.670 4.510 0.160 RESID 59 (Y): C 174.700 174.700 175.507 -0.807 RESID 59 (Y): CA 58.250 58.250 58.598 -0.348 RESID 59 (Y): CB 40.070 40.070 37.843 2.227 RESID 59 (Y): H 7.250 7.250 7.422 -0.172 RESID 60 (N): N 115.900 115.900 113.806 2.094 RESID 60 (N): HA 4.355 4.355 4.360 -0.005 RESID 60 (N): C 174.340 174.340 174.666 -0.326 RESID 60 (N): CA 54.120 54.120 54.243 -0.123 RESID 60 (N): CB 37.410 37.410 36.320 1.090 RESID 60 (N): H 8.150 8.150 7.877 0.273 RESID 61 (I): N 118.600 118.600 120.813 -2.213 RESID 61 (I): HA 3.393 3.393 3.930 -0.537 RESID 61 (I): C 174.610 174.610 175.279 -0.669 RESID 61 (I): CA 62.420 62.420 63.098 -0.678 RESID 61 (I): CB 36.740 36.740 37.598 -0.858 RESID 61 (I): H 7.250 7.250 7.748 -0.498 RESID 62 (Q): N 124.740 124.740 125.276 -0.536 RESID 62 (Q): HA 4.506 4.506 4.752 -0.246 RESID 62 (Q): C 175.970 175.970 174.984 0.986 RESID 62 (Q): CA 53.660 53.660 53.912 -0.252 RESID 62 (Q): CB 31.650 31.650 33.090 -1.440 RESID 62 (Q): H 7.610 7.610 8.060 -0.450 RESID 63 (K): N 120.300 120.300 120.093 0.207 RESID 63 (K): HA 4.001 4.001 3.928 0.073 RESID 63 (K): C 175.810 175.810 176.437 -0.627 RESID 63 (K): CA 57.790 57.790 58.332 -0.542 RESID 63 (K): CB 32.650 32.650 31.867 0.783 RESID 63 (K): H 8.490 8.490 8.604 -0.114 RESID 64 (E): N 113.950 113.950 116.863 -2.913 RESID 64 (E): HA 3.465 3.465 4.043 -0.578 RESID 64 (E): C 175.250 175.250 175.536 -0.286 RESID 64 (E): CA 57.890 57.890 57.506 0.384 RESID 64 (E): CB 25.900 25.900 28.231 -2.331 RESID 64 (E): H 9.280 9.280 8.711 0.569 RESID 65 (S): N 114.730 114.730 115.723 -0.993 RESID 65 (S): HA 4.640 4.640 4.570 0.070 RESID 65 (S): C 172.160 172.160 173.934 -1.774 RESID 65 (S): CA 60.890 60.890 59.665 1.225 RESID 65 (S): CB 64.910 64.910 64.328 0.582 RESID 65 (S): H 7.670 7.670 7.650 0.020 RESID 66 (T): N 117.110 117.110 118.017 -0.907 RESID 66 (T): HA 5.270 5.270 4.918 0.352 RESID 66 (T): C 173.950 173.950 173.719 0.231 RESID 66 (T): CA 62.340 62.340 61.737 0.603 RESID 66 (T): CB 70.080 70.080 70.280 -0.200 RESID 66 (T): H 8.730 8.730 8.376 0.354 RESID 67 (L): N 127.110 127.110 128.228 -1.118 RESID 67 (L): HA 5.060 5.060 4.361 0.699 RESID 67 (L): C 175.770 175.770 175.417 0.353 RESID 67 (L): CA 53.900 53.900 53.881 0.019 RESID 67 (L): CB 44.260 44.260 43.692 0.568 RESID 67 (L): H 9.410 9.410 9.139 0.271 RESID 68 (H): N 118.380 118.380 118.294 0.086 RESID 68 (H): HA 5.240 5.240 5.178 0.062 RESID 68 (H): C 173.150 173.150 174.443 -1.293 RESID 68 (H): CA 55.000 55.000 55.598 -0.598 RESID 68 (H): CB 30.530 30.530 32.173 -1.643 RESID 68 (H): H 9.230 9.230 8.622 0.608 RESID 69 (L): N 124.460 124.460 124.235 0.225 RESID 69 (L): HA 5.190 5.190 5.326 -0.136 RESID 69 (L): C 175.270 175.270 174.664 0.606 RESID 69 (L): CA 53.890 53.890 53.874 0.016 RESID 69 (L): CB 44.380 44.380 45.591 -1.211 RESID 69 (L): H 8.340 8.340 8.164 0.176 RESID 70 (V): N 126.940 126.940 123.183 3.757 RESID 70 (V): HA 4.350 4.350 4.636 -0.286 RESID 70 (V): C 174.000 174.000 173.628 0.372 RESID 70 (V): CA 60.800 60.800 60.097 0.703 RESID 70 (V): CB 34.910 34.910 35.242 -0.332 RESID 70 (V): H 9.200 9.200 8.144 1.056 RESID 71 (L): N 123.130 123.130 126.145 -3.015 RESID 71 (L): HA 5.060 5.060 4.878 0.182 RESID 71 (L): C 177.830 177.830 177.698 0.132 RESID 71 (L): CA 53.940 53.940 53.874 0.066 RESID 71 (L): CB 42.850 42.850 42.846 0.004 RESID 71 (L): H 8.120 8.120 8.565 -0.445 RESID 72 (R): N 123.490 123.490 122.364 1.126 RESID 72 (R): HA 4.301 4.301 4.310 -0.009 RESID 72 (R): C 175.350 175.350 177.143 -1.793 RESID 72 (R): CA 55.610 55.610 56.245 -0.634 RESID 72 (R): CB 31.350 31.350 29.009 2.341 RESID 72 (R): H 8.580 8.580 8.213 0.367 N HA C CA CB H RESID 3 (I): -4.046 -0.375 -1.043 0.067 0.512 0.786 RESID 4 (F): -0.702 0.482 0.216 -0.635 -0.986 0.349 RESID 5 (V): -0.554 0.111 -0.041 -1.124 1.598 0.671 RESID 6 (K): -2.043 0.467 0.988 -0.622 0.382 -0.058 RESID 7 (T): -2.395 0.268 1.232 0.209 -0.035 0.410 RESID 8 (L): 0.526 0.035 1.269 0.196 0.026 0.428 RESID 9 (T): -2.231 0.121 0.063 -0.313 0.278 -0.035 RESID 10 (G): -2.188 ----- -0.068 0.426 ----- -0.288 RESID 11 (K): -0.496 0.105 -0.351 0.312 0.544 -0.368 RESID 12 (T): -0.694 0.602 -0.386 -1.122 0.872 0.081 RESID 13 (I): -3.383 0.309 0.118 -1.234 2.070 0.250 RESID 14 (T): -3.076 0.440 0.015 -0.886 0.189 0.105 RESID 15 (L): -3.020 0.201 -0.804 -0.709 2.285 0.744 RESID 16 (E): 0.351 0.015 -0.241 -0.834 -0.957 -0.356 RESID 17 (V): -1.385 0.169 -0.239 -0.524 1.132 -0.026 RESID 18 (E): 0.333 0.236 1.473 0.019 -1.923 0.287 RESID 19 (P): ----- -0.296 -1.819 0.705 -0.144 ----- RESID 20 (S): -8.584 0.042 -0.095 -1.017 0.787 -0.841 RESID 21 (D): -1.832 0.300 0.602 -0.529 -0.665 0.196 RESID 22 (T): -6.585 0.391 1.127 -2.292 1.218 -0.461 RESID 23 (I): -3.388 -0.048 1.338 0.374 -2.265 -0.198 RESID 24 (E): -0.082 0.122 -0.082 -0.217 -0.872 1.067 RESID 25 (N): 4.514 -0.029 0.519 0.364 0.557 -0.622 RESID 26 (V): 1.118 -0.121 0.177 1.330 -0.620 0.326 RESID 27 (K): -0.846 0.451 1.463 -0.208 1.496 0.548 RESID 28 (A): 1.680 0.246 1.044 -0.247 -0.468 -0.406 RESID 29 (K): 0.505 0.279 1.048 0.319 1.078 0.325 RESID 30 (I): 1.713 -0.096 0.730 1.171 -0.768 0.736 RESID 31 (Q): 2.542 -0.180 0.536 0.866 -0.773 0.092 RESID 32 (D): 0.583 -0.033 -0.439 0.272 -0.288 -0.425 RESID 33 (K): -2.190 -0.047 -0.186 0.820 -0.508 -0.067 RESID 34 (E): -3.269 0.188 0.345 -1.176 2.256 0.576 RESID 35 (G): -0.059 ----- -0.382 0.574 ----- 0.456 RESID 36 (I): -3.026 0.104 -1.006 -0.002 2.160 -1.439 RESID 37 (P): ----- -0.004 0.182 -0.100 0.652 ----- RESID 38 (P): ----- -0.137 -0.223 0.679 1.039 ----- RESID 39 (D): -5.570 0.186 -1.085 -2.098 -0.637 -0.084 RESID 40 (Q): -0.929 0.304 -0.515 -1.455 1.016 0.106 RESID 41 (Q): -1.697 -0.134 1.567 1.215 3.056 0.077 RESID 42 (R): -3.826 0.022 -0.278 -0.758 0.339 0.648 RESID 43 (L): -3.020 ----- -1.092 -0.452 1.180 0.154 RESID 44 (I): 3.998 -0.197 1.779 -0.634 -0.238 0.574 RESID 45 (F): 0.064 -0.012 -0.011 -0.221 0.706 0.052 RESID 46 (A): 1.522 -0.050 -0.303 -0.612 -0.005 -0.257 RESID 47 (G): -1.028 ----- -0.970 -0.074 ----- -0.421 RESID 48 (K): -1.165 0.154 -0.941 -0.630 1.264 -0.092 RESID 49 (Q): -3.695 0.120 0.156 -0.314 -0.303 -0.151 RESID 50 (L): -3.290 0.156 0.626 0.730 1.038 0.285 RESID 51 (E): -0.920 -0.049 -0.495 1.152 -0.326 -0.311 RESID 52 (D): -3.445 -0.143 -1.006 -0.235 0.392 -0.616 RESID 53 (G): 0.392 ----- 0.382 -0.309 ----- 0.986 RESID 54 (R): -0.543 0.014 -0.064 -0.229 -0.409 -0.340 RESID 55 (T): -6.297 0.276 0.608 -1.805 1.440 0.389 RESID 56 (L): -4.198 -0.082 1.935 0.776 -0.849 -0.441 RESID 57 (S): -1.598 0.133 1.440 -0.457 -0.087 0.573 RESID 58 (D): 0.048 -0.044 -0.328 -0.277 -0.204 0.258 RESID 59 (Y): -0.730 0.160 -0.807 -0.348 2.227 -0.172 RESID 60 (N): 2.094 -0.005 -0.326 -0.123 1.090 0.273 RESID 61 (I): -2.213 -0.537 -0.669 -0.678 -0.858 -0.498 RESID 62 (Q): -0.536 -0.246 0.986 -0.252 -1.440 -0.450 RESID 63 (K): 0.207 0.073 -0.627 -0.542 0.783 -0.114 RESID 64 (E): -2.913 -0.578 -0.286 0.384 -2.331 0.569 RESID 65 (S): -0.993 0.070 -1.774 1.225 0.582 0.020 RESID 66 (T): -0.907 0.352 0.231 0.603 -0.200 0.354 RESID 67 (L): -1.118 0.699 0.353 0.019 0.568 0.271 RESID 68 (H): 0.086 0.062 -1.293 -0.598 -1.643 0.608 RESID 69 (L): 0.225 -0.136 0.606 0.016 -1.211 0.176 RESID 70 (V): 3.757 -0.286 0.372 0.703 -0.332 1.056 RESID 71 (L): -3.015 0.182 0.132 0.066 0.004 -0.445 RESID 72 (R): 1.126 -0.009 -1.793 -0.634 2.341 0.367 DATA CS_STAT_INFO N RMS: 2.670 ppm Count: 68 Average Difference: 1.215 +/- 2.395 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 74 Average Difference: -0.104 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 71 Average Difference: -0.061 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 0.774 ppm Count: 71 Average Difference: 0.171 +/- 0.760 ppm DATA CS_STAT_INFO CB RMS: 1.172 ppm Count: 67 Average Difference: -0.270 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 68 Average Difference: -0.098 +/- 0.474 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.263 1.957 RESID 2 (Q): HA 5.249 5.249 4.187 1.062 RESID 2 (Q): C 175.920 175.920 175.579 0.341 RESID 2 (Q): CA 55.080 55.080 56.860 -1.780 RESID 2 (Q): CB 30.760 30.760 28.707 2.053 RESID 2 (Q): H 8.900 8.900 8.428 0.472 RESID 3 (I): N 115.340 115.340 117.595 -2.255 RESID 3 (I): HA 4.213 4.213 4.339 -0.126 RESID 3 (I): C 172.450 172.450 173.656 -1.206 RESID 3 (I): CA 59.570 59.570 58.922 0.648 RESID 3 (I): CB 42.210 42.210 41.341 0.869 RESID 3 (I): H 8.320 8.320 7.749 0.571 RESID 4 (F): N 118.110 118.110 118.299 -0.189 RESID 4 (F): HA 5.630 5.630 5.239 0.391 RESID 4 (F): C 175.320 175.320 175.021 0.299 RESID 4 (F): CA 55.210 55.210 55.589 -0.379 RESID 4 (F): CB 41.480 41.480 41.397 0.083 RESID 4 (F): H 8.610 8.610 7.976 0.634 RESID 5 (V): N 121.000 121.000 120.354 0.646 RESID 5 (V): HA 4.725 4.725 4.680 0.045 RESID 5 (V): C 174.870 174.870 174.389 0.481 RESID 5 (V): CA 60.620 60.620 61.136 -0.516 RESID 5 (V): CB 34.230 34.230 34.942 -0.712 RESID 5 (V): H 9.300 9.300 8.549 0.751 RESID 6 (K): N 127.520 127.520 127.949 -0.429 RESID 6 (K): HA 5.367 5.367 5.071 0.296 RESID 6 (K): C 177.140 177.140 176.520 0.620 RESID 6 (K): CA 54.520 54.520 54.720 -0.200 RESID 6 (K): CB 35.050 35.050 35.502 -0.452 RESID 6 (K): H 8.820 8.820 9.270 -0.450 RESID 7 (T): N 115.400 115.400 119.340 -3.940 RESID 7 (T): HA 4.970 4.970 4.411 0.559 RESID 7 (T): C 176.910 176.910 175.743 1.167 RESID 7 (T): CA 60.470 60.470 61.344 -0.874 RESID 7 (T): CB 70.630 70.630 70.034 0.596 RESID 7 (T): H 8.730 8.730 8.893 -0.163 RESID 8 (L): N 121.330 121.330 119.927 1.403 RESID 8 (L): HA 4.310 4.310 4.575 -0.265 RESID 8 (L): C 178.800 178.800 177.557 1.243 RESID 8 (L): CA 57.580 57.580 57.104 0.476 RESID 8 (L): CB 41.970 41.970 42.356 -0.386 RESID 8 (L): H 9.100 9.100 8.581 0.519 RESID 9 (T): N 105.590 105.590 107.407 -1.817 RESID 9 (T): HA 4.428 4.428 4.238 0.190 RESID 9 (T): C 175.520 175.520 175.637 -0.117 RESID 9 (T): CA 61.400 61.400 62.972 -1.572 RESID 9 (T): CB 69.140 69.140 69.351 -0.211 RESID 9 (T): H 7.630 7.630 7.785 -0.154 RESID 10 (G): N 108.890 108.890 111.049 -2.159 RESID 10 (G): C 174.070 174.070 173.309 0.761 RESID 10 (G): CA 45.460 45.460 44.992 0.468 RESID 10 (G): H 7.810 7.810 7.792 0.018 RESID 11 (K): N 121.600 121.600 122.306 -0.706 RESID 11 (K): HA 4.361 4.361 4.753 -0.392 RESID 11 (K): C 175.940 175.940 175.113 0.827 RESID 11 (K): CA 56.280 56.280 54.824 1.456 RESID 11 (K): CB 33.200 33.200 34.672 -1.472 RESID 11 (K): H 7.280 7.280 7.975 -0.695 RESID 12 (T): N 120.440 120.440 120.475 -0.035 RESID 12 (T): HA 5.046 5.046 4.705 0.341 RESID 12 (T): C 174.320 174.320 174.472 -0.152 RESID 12 (T): CA 62.390 62.390 61.830 0.560 RESID 12 (T): CB 69.910 69.910 69.967 -0.057 RESID 12 (T): H 8.650 8.650 8.473 0.177 RESID 13 (I): N 127.110 127.110 122.505 4.605 RESID 13 (I): HA 4.544 4.544 4.751 -0.207 RESID 13 (I): C 175.220 175.220 173.605 1.615 RESID 13 (I): CA 59.980 59.980 59.435 0.545 RESID 13 (I): CB 40.950 40.950 41.261 -0.311 RESID 13 (I): H 9.450 9.450 8.529 0.921 RESID 14 (T): N 121.520 121.520 121.823 -0.303 RESID 14 (T): HA 4.964 4.964 4.749 0.215 RESID 14 (T): C 173.790 173.790 173.541 0.249 RESID 14 (T): CA 61.940 61.940 61.646 0.294 RESID 14 (T): CB 69.650 69.650 70.183 -0.533 RESID 14 (T): H 8.710 8.710 8.486 0.225 RESID 15 (L): N 124.800 124.800 127.339 -2.539 RESID 15 (L): HA 4.780 4.780 4.705 0.075 RESID 15 (L): C 174.670 174.670 175.164 -0.494 RESID 15 (L): CA 52.830 52.830 53.783 -0.953 RESID 15 (L): CB 47.070 47.070 43.882 3.188 RESID 15 (L): H 8.710 8.710 8.132 0.578 RESID 16 (E): N 122.160 122.160 123.606 -1.446 RESID 16 (E): HA 4.917 4.917 4.507 0.410 RESID 16 (E): C 175.860 175.860 175.832 0.028 RESID 16 (E): CA 54.820 54.820 53.759 1.061 RESID 16 (E): CB 29.450 29.450 28.363 1.087 RESID 16 (E): H 8.140 8.140 8.736 -0.596 RESID 17 (V): N 117.210 117.210 118.805 -1.595 RESID 17 (V): HA 4.714 4.714 4.893 -0.179 RESID 17 (V): C 174.160 174.160 175.759 -1.599 RESID 17 (V): CA 58.430 58.430 58.889 -0.459 RESID 17 (V): CB 36.400 36.400 34.470 1.930 RESID 17 (V): H 8.900 8.900 7.902 0.998 RESID 18 (E): N 118.990 118.990 119.494 -0.504 RESID 18 (E): HA 5.079 5.079 4.875 0.204 RESID 18 (E): C 176.160 176.160 175.479 0.681 RESID 18 (E): CA 52.720 52.720 52.884 -0.164 RESID 18 (E): CB 30.310 30.310 31.018 -0.708 RESID 18 (E): H 8.640 8.640 8.879 -0.239 RESID 19 (P): HA 4.141 4.141 4.146 -0.005 RESID 19 (P): C 175.310 175.310 178.120 -2.810 RESID 19 (P): CA 65.470 65.470 65.995 -0.525 RESID 19 (P): CB 31.950 31.950 31.912 0.038 RESID 20 (S): N 103.400 103.400 107.877 -4.477 RESID 20 (S): HA 4.370 4.370 4.359 0.011 RESID 20 (S): C 174.660 174.660 174.207 0.453 RESID 20 (S): CA 57.400 57.400 58.553 -1.153 RESID 20 (S): CB 63.370 63.370 62.650 0.720 RESID 20 (S): H 7.040 7.040 8.182 -1.142 RESID 21 (D): N 123.480 123.480 124.409 -0.929 RESID 21 (D): HA 4.695 4.695 4.666 0.029 RESID 21 (D): C 176.360 176.360 175.808 0.552 RESID 21 (D): CA 55.700 55.700 55.221 0.479 RESID 21 (D): CB 40.800 40.800 41.828 -1.028 RESID 21 (D): H 8.030 8.030 7.617 0.413 RESID 22 (T): N 108.800 108.800 113.128 -4.328 RESID 22 (T): HA 4.920 4.920 4.654 0.266 RESID 22 (T): C 176.750 176.750 176.116 0.634 RESID 22 (T): CA 59.690 59.690 61.446 -1.756 RESID 22 (T): CB 71.200 71.200 70.000 1.200 RESID 22 (T): H 7.900 7.900 8.386 -0.486 RESID 23 (I): N 121.190 121.190 122.494 -1.304 RESID 23 (I): HA 3.657 3.657 3.711 -0.054 RESID 23 (I): C 179.040 179.040 177.569 1.471 RESID 23 (I): CA 62.260 62.260 63.176 -0.916 RESID 23 (I): CB 34.350 34.350 36.308 -1.958 RESID 23 (I): H 8.560 8.560 9.214 -0.654 RESID 24 (E): N 120.830 120.830 120.505 0.325 RESID 24 (E): HA 3.917 3.917 3.917 0.000 RESID 24 (E): C 178.640 178.640 178.446 0.194 RESID 24 (E): CA 60.220 60.220 59.883 0.337 RESID 24 (E): CB 28.280 28.280 29.516 -1.236 RESID 24 (E): H 9.760 9.760 7.862 1.898 RESID 25 (N): N 120.570 120.570 117.410 3.160 RESID 25 (N): HA 4.525 4.525 4.541 -0.016 RESID 25 (N): C 178.380 178.380 178.182 0.198 RESID 25 (N): CA 56.060 56.060 55.898 0.162 RESID 25 (N): CB 38.450 38.450 38.444 0.006 RESID 25 (N): H 7.920 7.920 7.384 0.536 RESID 26 (V): N 121.710 121.710 120.899 0.811 RESID 26 (V): HA 3.397 3.397 3.520 -0.123 RESID 26 (V): C 177.950 177.950 177.680 0.270 RESID 26 (V): CA 67.660 67.660 66.739 0.922 RESID 26 (V): CB 30.840 30.840 31.641 -0.801 RESID 26 (V): H 8.070 8.070 7.970 0.100 RESID 27 (K): N 118.860 118.860 118.711 0.149 RESID 27 (K): HA 4.580 4.580 4.248 0.332 RESID 27 (K): C 180.550 180.550 178.994 1.556 RESID 27 (K): CA 59.250 59.250 59.168 0.082 RESID 27 (K): CB 33.730 33.730 32.178 1.552 RESID 27 (K): H 8.560 8.560 7.632 0.928 RESID 28 (A): N 123.440 123.440 122.839 0.601 RESID 28 (A): HA 4.160 4.160 4.041 0.119 RESID 28 (A): C 180.300 180.300 178.975 1.325 RESID 28 (A): CA 55.370 55.370 55.594 -0.224 RESID 28 (A): CB 17.710 17.710 18.358 -0.648 RESID 28 (A): H 8.060 8.060 8.432 -0.372 RESID 29 (K): N 119.940 119.940 119.589 0.351 RESID 29 (K): HA 4.207 4.207 4.010 0.197 RESID 29 (K): C 180.320 180.320 179.290 1.030 RESID 29 (K): CA 59.650 59.650 59.283 0.367 RESID 29 (K): CB 33.290 33.290 32.140 1.150 RESID 29 (K): H 7.850 7.850 7.560 0.290 RESID 30 (I): N 121.080 121.080 120.516 0.564 RESID 30 (I): HA 3.507 3.507 3.533 -0.026 RESID 30 (I): C 178.310 178.310 177.412 0.898 RESID 30 (I): CA 66.150 66.150 65.469 0.681 RESID 30 (I): CB 36.800 36.800 37.171 -0.371 RESID 30 (I): H 8.280 8.280 8.430 -0.150 RESID 31 (Q): N 123.490 123.490 120.193 3.297 RESID 31 (Q): HA 3.829 3.829 4.031 -0.202 RESID 31 (Q): C 178.890 178.890 178.445 0.445 RESID 31 (Q): CA 60.000 60.000 59.182 0.818 RESID 31 (Q): CB 27.720 27.720 28.442 -0.722 RESID 31 (Q): H 8.580 8.580 8.065 0.515 RESID 32 (D): N 119.360 119.360 119.520 -0.160 RESID 32 (D): HA 4.354 4.354 4.333 0.021 RESID 32 (D): C 177.250 177.250 177.919 -0.669 RESID 32 (D): CA 57.190 57.190 57.076 0.114 RESID 32 (D): CB 40.580 40.580 40.712 -0.132 RESID 32 (D): H 8.010 8.010 8.478 -0.468 RESID 33 (K): N 115.130 115.130 118.013 -2.883 RESID 33 (K): HA 4.337 4.337 4.297 0.040 RESID 33 (K): C 177.870 177.870 178.234 -0.364 RESID 33 (K): CA 58.050 58.050 58.001 0.049 RESID 33 (K): CB 34.170 34.170 33.455 0.715 RESID 33 (K): H 7.430 7.430 7.468 -0.038 RESID 34 (E): N 113.870 113.870 114.873 -1.003 RESID 34 (E): HA 4.625 4.625 4.497 0.128 RESID 34 (E): C 177.840 177.840 177.625 0.215 RESID 34 (E): CA 55.170 55.170 55.708 -0.538 RESID 34 (E): CB 32.660 32.660 31.495 1.165 RESID 34 (E): H 8.740 8.740 8.184 0.556 RESID 35 (G): N 108.650 108.650 109.177 -0.527 RESID 35 (G): C 173.960 173.960 174.326 -0.366 RESID 35 (G): CA 46.080 46.080 45.968 0.112 RESID 35 (G): H 8.530 8.530 8.516 0.014 RESID 36 (I): N 119.880 119.880 122.442 -2.562 RESID 36 (I): HA 4.445 4.445 4.304 0.141 RESID 36 (I): C 173.590 173.590 174.255 -0.665 RESID 36 (I): CA 57.750 57.750 58.023 -0.273 RESID 36 (I): CB 40.580 40.580 38.409 2.171 RESID 36 (I): H 6.150 6.150 7.664 -1.514 RESID 37 (P): HA 4.634 4.634 4.924 -0.290 RESID 37 (P): C 176.940 176.940 175.907 1.033 RESID 37 (P): CA 61.660 61.660 60.518 1.142 RESID 37 (P): CB 31.850 31.850 31.278 0.572 RESID 38 (P): HA 4.117 4.117 4.173 -0.056 RESID 38 (P): C 178.320 178.320 178.695 -0.375 RESID 38 (P): CA 66.260 66.260 65.771 0.489 RESID 38 (P): CB 32.890 32.890 31.918 0.972 RESID 39 (D): N 113.380 113.380 115.926 -2.546 RESID 39 (D): HA 4.430 4.430 4.402 0.028 RESID 39 (D): C 177.090 177.090 177.958 -0.868 RESID 39 (D): CA 55.640 55.640 56.623 -0.983 RESID 39 (D): CB 39.540 39.540 40.621 -1.081 RESID 39 (D): H 8.550 8.550 8.497 0.053 RESID 40 (Q): N 116.780 116.780 117.251 -0.471 RESID 40 (Q): HA 4.464 4.464 4.262 0.202 RESID 40 (Q): C 175.380 175.380 175.736 -0.356 RESID 40 (Q): CA 55.640 55.640 55.702 -0.062 RESID 40 (Q): CB 30.140 30.140 28.489 1.651 RESID 40 (Q): H 7.820 7.820 7.706 0.114 RESID 41 (Q): N 117.720 117.720 119.116 -1.396 RESID 41 (Q): HA 4.244 4.244 4.927 -0.683 RESID 41 (Q): C 176.300 176.300 174.678 1.622 RESID 41 (Q): CA 56.470 56.470 55.037 1.433 RESID 41 (Q): CB 31.650 31.650 31.650 -0.000 RESID 41 (Q): H 7.480 7.480 7.496 -0.016 RESID 42 (R): N 122.680 122.680 123.607 -0.927 RESID 42 (R): HA 4.500 4.500 4.738 -0.238 RESID 42 (R): C 174.050 174.050 174.258 -0.208 RESID 42 (R): CA 55.050 55.050 53.684 1.366 RESID 42 (R): CB 31.750 31.750 32.513 -0.763 RESID 42 (R): H 8.530 8.530 8.148 0.382 RESID 43 (L): N 124.040 124.040 124.961 -0.921 RESID 43 (L): C 175.290 175.290 175.506 -0.216 RESID 43 (L): CA 52.980 52.980 53.998 -1.018 RESID 43 (L): CB 45.790 45.790 44.411 1.379 RESID 43 (L): H 8.820 8.820 8.858 -0.038 RESID 44 (I): N 121.920 121.920 121.880 0.040 RESID 44 (I): HA 4.992 4.992 4.842 0.150 RESID 44 (I): C 176.060 176.060 174.450 1.610 RESID 44 (I): CA 58.980 58.980 59.668 -0.688 RESID 44 (I): CB 41.420 41.420 39.513 1.907 RESID 44 (I): H 9.030 9.030 8.250 0.780 RESID 45 (F): N 125.390 125.390 128.423 -3.033 RESID 45 (F): HA 5.045 5.045 4.961 0.084 RESID 45 (F): C 174.470 174.470 174.841 -0.371 RESID 45 (F): CA 57.020 57.020 55.828 1.192 RESID 45 (F): CB 43.760 43.760 42.571 1.189 RESID 45 (F): H 8.830 8.830 8.853 -0.023 RESID 46 (A): N 132.200 132.200 130.421 1.779 RESID 46 (A): HA 3.690 3.690 3.704 -0.014 RESID 46 (A): C 177.290 177.290 176.982 0.308 RESID 46 (A): CA 52.540 52.540 52.713 -0.173 RESID 46 (A): CB 16.570 16.570 16.347 0.223 RESID 46 (A): H 8.810 8.810 8.933 -0.123 RESID 47 (G): N 102.340 102.340 104.473 -2.133 RESID 47 (G): C 173.810 173.810 174.273 -0.463 RESID 47 (G): CA 45.350 45.350 45.405 -0.055 RESID 47 (G): H 8.130 8.130 8.556 -0.426 RESID 48 (K): N 121.570 121.570 120.466 1.104 RESID 48 (K): HA 4.622 4.622 4.542 0.080 RESID 48 (K): C 174.700 174.700 174.875 -0.175 RESID 48 (K): CA 54.550 54.550 55.089 -0.539 RESID 48 (K): CB 34.530 34.530 35.598 -1.068 RESID 48 (K): H 7.980 7.980 7.907 0.073 RESID 49 (Q): N 122.410 122.410 126.051 -3.641 RESID 49 (Q): HA 4.560 4.560 4.598 -0.038 RESID 49 (Q): C 175.670 175.670 175.291 0.379 RESID 49 (Q): CA 55.740 55.740 55.697 0.044 RESID 49 (Q): CB 29.000 29.000 29.229 -0.229 RESID 49 (Q): H 8.600 8.600 8.701 -0.101 RESID 50 (L): N 125.520 125.520 130.086 -4.566 RESID 50 (L): HA 4.090 4.090 4.231 -0.141 RESID 50 (L): C 176.660 176.660 176.436 0.224 RESID 50 (L): CA 54.240 54.240 54.081 0.160 RESID 50 (L): CB 41.570 41.570 41.541 0.029 RESID 50 (L): H 8.530 8.530 8.719 -0.189 RESID 51 (E): N 122.940 122.940 125.020 -2.080 RESID 51 (E): HA 4.488 4.488 4.347 0.141 RESID 51 (E): C 175.870 175.870 176.442 -0.572 RESID 51 (E): CA 55.960 55.960 55.886 0.074 RESID 51 (E): CB 31.570 31.570 30.828 0.742 RESID 51 (E): H 8.400 8.400 8.798 -0.398 RESID 52 (D): N 120.030 120.030 123.763 -3.733 RESID 52 (D): HA 4.359 4.359 4.522 -0.163 RESID 52 (D): C 177.330 177.330 177.941 -0.611 RESID 52 (D): CA 56.960 56.960 57.105 -0.145 RESID 52 (D): CB 40.850 40.850 41.036 -0.186 RESID 52 (D): H 8.160 8.160 8.861 -0.701 RESID 53 (G): N 106.660 106.660 106.654 0.006 RESID 53 (G): C 174.870 174.870 174.022 0.848 RESID 53 (G): CA 45.170 45.170 45.036 0.133 RESID 53 (G): H 9.390 9.390 8.392 0.998 RESID 54 (R): N 119.050 119.050 120.147 -1.097 RESID 54 (R): HA 4.695 4.695 4.583 0.112 RESID 54 (R): C 175.350 175.350 174.961 0.389 RESID 54 (R): CA 54.390 54.390 54.314 0.076 RESID 54 (R): CB 32.650 32.650 33.098 -0.448 RESID 54 (R): H 7.460 7.460 7.307 0.153 RESID 55 (T): N 108.400 108.400 112.639 -4.239 RESID 55 (T): HA 5.240 5.240 4.863 0.377 RESID 55 (T): C 176.560 176.560 175.836 0.724 RESID 55 (T): CA 59.690 59.690 61.178 -1.488 RESID 55 (T): CB 72.260 72.260 70.677 1.583 RESID 55 (T): H 8.730 8.730 8.392 0.338 RESID 56 (L): N 117.920 117.920 120.914 -2.994 RESID 56 (L): HA 4.060 4.060 4.003 0.057 RESID 56 (L): C 180.810 180.810 178.755 2.055 RESID 56 (L): CA 58.710 58.710 58.361 0.349 RESID 56 (L): CB 40.370 40.370 41.830 -1.460 RESID 56 (L): H 8.140 8.140 8.436 -0.296 RESID 57 (S): N 113.330 113.330 113.640 -0.310 RESID 57 (S): HA 4.370 4.370 4.250 0.120 RESID 57 (S): C 178.310 178.310 176.602 1.708 RESID 57 (S): CA 61.080 61.080 61.587 -0.507 RESID 57 (S): CB 62.530 62.530 62.784 -0.254 RESID 57 (S): H 8.470 8.470 7.987 0.483 RESID 58 (D): N 124.190 124.190 122.185 2.005 RESID 58 (D): HA 4.296 4.296 4.350 -0.054 RESID 58 (D): C 177.400 177.400 176.854 0.546 RESID 58 (D): CA 57.180 57.180 56.606 0.574 RESID 58 (D): CB 40.100 40.100 40.408 -0.308 RESID 58 (D): H 7.930 7.930 7.826 0.104 RESID 59 (Y): N 115.510 115.510 115.052 0.458 RESID 59 (Y): HA 4.670 4.670 4.673 -0.003 RESID 59 (Y): C 174.700 174.700 175.337 -0.637 RESID 59 (Y): CA 58.250 58.250 57.372 0.878 RESID 59 (Y): CB 40.070 40.070 38.520 1.550 RESID 59 (Y): H 7.250 7.250 7.285 -0.035 RESID 60 (N): N 115.900 115.900 117.475 -1.575 RESID 60 (N): HA 4.355 4.355 4.364 -0.009 RESID 60 (N): C 174.340 174.340 174.840 -0.500 RESID 60 (N): CA 54.120 54.120 54.293 -0.173 RESID 60 (N): CB 37.410 37.410 37.234 0.176 RESID 60 (N): H 8.150 8.150 7.761 0.389 RESID 61 (I): N 118.600 118.600 118.741 -0.141 RESID 61 (I): HA 3.393 3.393 3.737 -0.344 RESID 61 (I): C 174.610 174.610 175.039 -0.429 RESID 61 (I): CA 62.420 62.420 61.778 0.642 RESID 61 (I): CB 36.740 36.740 38.277 -1.537 RESID 61 (I): H 7.250 7.250 7.677 -0.427 RESID 62 (Q): N 124.740 124.740 123.950 0.790 RESID 62 (Q): HA 4.506 4.506 4.657 -0.151 RESID 62 (Q): C 175.970 175.970 174.655 1.315 RESID 62 (Q): CA 53.660 53.660 53.604 0.056 RESID 62 (Q): CB 31.650 31.650 31.459 0.191 RESID 62 (Q): H 7.610 7.610 7.997 -0.387 RESID 63 (K): N 120.300 120.300 122.263 -1.963 RESID 63 (K): HA 4.001 4.001 3.827 0.174 RESID 63 (K): C 175.810 175.810 176.735 -0.925 RESID 63 (K): CA 57.790 57.790 58.486 -0.696 RESID 63 (K): CB 32.650 32.650 31.884 0.766 RESID 63 (K): H 8.490 8.490 8.594 -0.104 RESID 64 (E): N 113.950 113.950 121.700 -7.750 RESID 64 (E): HA 3.465 3.465 3.717 -0.252 RESID 64 (E): C 175.250 175.250 175.680 -0.430 RESID 64 (E): CA 57.890 57.890 57.629 0.261 RESID 64 (E): CB 25.900 25.900 28.209 -2.309 RESID 64 (E): H 9.280 9.280 8.440 0.840 RESID 65 (S): N 114.730 114.730 114.465 0.265 RESID 65 (S): HA 4.640 4.640 4.495 0.145 RESID 65 (S): C 172.160 172.160 173.925 -1.765 RESID 65 (S): CA 60.890 60.890 60.065 0.825 RESID 65 (S): CB 64.910 64.910 64.118 0.792 RESID 65 (S): H 7.670 7.670 7.626 0.044 RESID 66 (T): N 117.110 117.110 117.045 0.065 RESID 66 (T): HA 5.270 5.270 5.259 0.011 RESID 66 (T): C 173.950 173.950 173.823 0.127 RESID 66 (T): CA 62.340 62.340 62.138 0.202 RESID 66 (T): CB 70.080 70.080 71.166 -1.086 RESID 66 (T): H 8.730 8.730 8.486 0.244 RESID 67 (L): N 127.110 127.110 126.039 1.071 RESID 67 (L): HA 5.060 5.060 5.227 -0.167 RESID 67 (L): C 175.770 175.770 174.986 0.784 RESID 67 (L): CA 53.900 53.900 53.626 0.274 RESID 67 (L): CB 44.260 44.260 45.127 -0.867 RESID 67 (L): H 9.410 9.410 8.515 0.895 RESID 68 (H): N 118.380 118.380 121.522 -3.142 RESID 68 (H): HA 5.240 5.240 5.027 0.213 RESID 68 (H): C 173.150 173.150 174.184 -1.034 RESID 68 (H): CA 55.000 55.000 54.064 0.936 RESID 68 (H): CB 30.530 30.530 31.633 -1.103 RESID 68 (H): H 9.230 9.230 8.796 0.434 RESID 69 (L): N 124.460 124.460 130.665 -6.205 RESID 69 (L): HA 5.190 5.190 4.295 0.895 RESID 69 (L): C 175.270 175.270 175.184 0.086 RESID 69 (L): CA 53.890 53.890 55.031 -1.141 RESID 69 (L): CB 44.380 44.380 42.046 2.334 RESID 69 (L): H 8.340 8.340 8.731 -0.391 RESID 70 (V): N 126.940 126.940 128.392 -1.452 RESID 70 (V): HA 4.350 4.350 3.851 0.499 RESID 70 (V): C 174.000 174.000 174.934 -0.934 RESID 70 (V): CA 60.800 60.800 61.257 -0.457 RESID 70 (V): CB 34.910 34.910 31.942 2.968 RESID 70 (V): H 9.200 9.200 8.620 0.580 RESID 71 (L): N 123.130 123.130 127.388 -4.258 RESID 71 (L): HA 5.060 5.060 4.466 0.594 RESID 71 (L): C 177.830 177.830 177.620 0.210 RESID 71 (L): CA 53.940 53.940 54.036 -0.096 RESID 71 (L): CB 42.850 42.850 41.576 1.274 RESID 71 (L): H 8.120 8.120 8.589 -0.469 RESID 72 (R): N 123.490 123.490 125.453 -1.963 RESID 72 (R): HA 4.301 4.301 4.222 0.079 RESID 72 (R): C 175.350 175.350 175.120 0.230 RESID 72 (R): CA 55.610 55.610 56.702 -1.092 RESID 72 (R): CB 31.350 31.350 29.594 1.756 RESID 72 (R): H 8.580 8.580 8.409 0.171 N HA C CA CB H RESID 3 (I): -2.255 -0.126 -1.206 0.648 0.869 0.571 RESID 4 (F): -0.189 0.391 0.299 -0.379 0.083 0.634 RESID 5 (V): 0.646 0.045 0.481 -0.516 -0.712 0.751 RESID 6 (K): -0.429 0.296 0.620 -0.200 -0.452 -0.450 RESID 7 (T): -3.940 0.559 1.167 -0.874 0.596 -0.163 RESID 8 (L): 1.403 -0.265 1.243 0.476 -0.386 0.519 RESID 9 (T): -1.817 0.190 -0.117 -1.572 -0.211 -0.154 RESID 10 (G): -2.159 ----- 0.761 0.468 ----- 0.018 RESID 11 (K): -0.706 -0.392 0.827 1.456 -1.472 -0.695 RESID 12 (T): -0.035 0.341 -0.152 0.560 -0.057 0.177 RESID 13 (I): 4.605 -0.207 1.615 0.545 -0.311 0.921 RESID 14 (T): -0.303 0.215 0.249 0.294 -0.533 0.225 RESID 15 (L): -2.539 0.075 -0.494 -0.953 3.188 0.578 RESID 16 (E): -1.446 0.410 0.028 1.061 1.087 -0.596 RESID 17 (V): -1.595 -0.179 -1.599 -0.459 1.930 0.998 RESID 18 (E): -0.504 0.204 0.681 -0.164 -0.708 -0.239 RESID 19 (P): ----- -0.005 -2.810 -0.525 0.038 ----- RESID 20 (S): -4.477 0.011 0.453 -1.153 0.720 -1.142 RESID 21 (D): -0.929 0.029 0.552 0.479 -1.028 0.413 RESID 22 (T): -4.328 0.266 0.634 -1.756 1.200 -0.486 RESID 23 (I): -1.304 -0.054 1.471 -0.916 -1.958 -0.654 RESID 24 (E): 0.325 0.000 0.194 0.337 -1.236 1.898 RESID 25 (N): 3.160 -0.016 0.198 0.162 0.006 0.536 RESID 26 (V): 0.811 -0.123 0.270 0.922 -0.801 0.100 RESID 27 (K): 0.149 0.332 1.556 0.082 1.552 0.928 RESID 28 (A): 0.601 0.119 1.325 -0.224 -0.648 -0.372 RESID 29 (K): 0.351 0.197 1.030 0.367 1.150 0.290 RESID 30 (I): 0.564 -0.026 0.898 0.681 -0.371 -0.150 RESID 31 (Q): 3.297 -0.202 0.445 0.818 -0.722 0.515 RESID 32 (D): -0.160 0.021 -0.669 0.114 -0.132 -0.468 RESID 33 (K): -2.883 0.040 -0.364 0.049 0.715 -0.038 RESID 34 (E): -1.003 0.128 0.215 -0.538 1.165 0.556 RESID 35 (G): -0.527 ----- -0.366 0.112 ----- 0.014 RESID 36 (I): -2.562 0.141 -0.665 -0.273 2.171 -1.514 RESID 37 (P): ----- -0.290 1.033 1.142 0.572 ----- RESID 38 (P): ----- -0.056 -0.375 0.489 0.972 ----- RESID 39 (D): -2.546 0.028 -0.868 -0.983 -1.081 0.053 RESID 40 (Q): -0.471 0.202 -0.356 -0.062 1.651 0.114 RESID 41 (Q): -1.396 -0.683 1.622 1.433 -0.000 -0.016 RESID 42 (R): -0.927 -0.238 -0.208 1.366 -0.763 0.382 RESID 43 (L): -0.921 ----- -0.216 -1.018 1.379 -0.038 RESID 44 (I): 0.040 0.150 1.610 -0.688 1.907 0.780 RESID 45 (F): -3.033 0.084 -0.371 1.192 1.189 -0.023 RESID 46 (A): 1.779 -0.014 0.308 -0.173 0.223 -0.123 RESID 47 (G): -2.133 ----- -0.463 -0.055 ----- -0.426 RESID 48 (K): 1.104 0.080 -0.175 -0.539 -1.068 0.073 RESID 49 (Q): -3.641 -0.038 0.379 0.044 -0.229 -0.101 RESID 50 (L): -4.566 -0.141 0.224 0.160 0.029 -0.189 RESID 51 (E): -2.080 0.141 -0.572 0.074 0.742 -0.398 RESID 52 (D): -3.733 -0.163 -0.611 -0.145 -0.186 -0.701 RESID 53 (G): 0.006 ----- 0.848 0.133 ----- 0.998 RESID 54 (R): -1.097 0.112 0.389 0.076 -0.448 0.153 RESID 55 (T): -4.239 0.377 0.724 -1.488 1.583 0.338 RESID 56 (L): -2.994 0.057 2.055 0.349 -1.460 -0.296 RESID 57 (S): -0.310 0.120 1.708 -0.507 -0.254 0.483 RESID 58 (D): 2.005 -0.054 0.546 0.574 -0.308 0.104 RESID 59 (Y): 0.458 -0.003 -0.637 0.878 1.550 -0.035 RESID 60 (N): -1.575 -0.009 -0.500 -0.173 0.176 0.389 RESID 61 (I): -0.141 -0.344 -0.429 0.642 -1.537 -0.427 RESID 62 (Q): 0.790 -0.151 1.315 0.056 0.191 -0.387 RESID 63 (K): -1.963 0.174 -0.925 -0.696 0.766 -0.104 RESID 64 (E): -7.750 -0.252 -0.430 0.261 -2.309 0.840 RESID 65 (S): 0.265 0.145 -1.765 0.825 0.792 0.044 RESID 66 (T): 0.065 0.011 0.127 0.202 -1.086 0.244 RESID 67 (L): 1.071 -0.167 0.784 0.274 -0.867 0.895 RESID 68 (H): -3.142 0.213 -1.034 0.936 -1.103 0.434 RESID 69 (L): -6.205 0.895 0.086 -1.141 2.334 -0.391 RESID 70 (V): -1.452 0.499 -0.934 -0.457 2.968 0.580 RESID 71 (L): -4.258 0.594 0.210 -0.096 1.274 -0.469 RESID 72 (R): -1.963 0.079 0.230 -1.092 1.756 0.171 DATA CS_STAT_INFO N RMS: 2.432 ppm Count: 68 Average Difference: 1.076 +/- 2.197 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 74 Average Difference: -0.094 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 71 Average Difference: -0.175 +/- 0.893 ppm DATA CS_STAT_INFO CA RMS: 0.752 ppm Count: 71 Average Difference: 0.012 +/- 0.757 ppm DATA CS_STAT_INFO CB RMS: 1.208 ppm Count: 67 Average Difference: -0.241 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 68 Average Difference: -0.102 +/- 0.558 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.309 3.911 RESID 2 (Q): HA 5.249 5.249 5.382 -0.133 RESID 2 (Q): C 175.920 175.920 174.749 1.171 RESID 2 (Q): CA 55.080 55.080 54.490 0.590 RESID 2 (Q): CB 30.760 30.760 31.871 -1.111 RESID 2 (Q): H 8.900 8.900 8.177 0.723 RESID 3 (I): N 115.340 115.340 117.499 -2.159 RESID 3 (I): HA 4.213 4.213 4.929 -0.716 RESID 3 (I): C 172.450 172.450 173.669 -1.219 RESID 3 (I): CA 59.570 59.570 59.056 0.514 RESID 3 (I): CB 42.210 42.210 41.046 1.164 RESID 3 (I): H 8.320 8.320 8.281 0.039 RESID 4 (F): N 118.110 118.110 119.772 -1.662 RESID 4 (F): HA 5.630 5.630 5.519 0.111 RESID 4 (F): C 175.320 175.320 174.628 0.692 RESID 4 (F): CA 55.210 55.210 56.049 -0.839 RESID 4 (F): CB 41.480 41.480 42.888 -1.407 RESID 4 (F): H 8.610 8.610 7.983 0.627 RESID 5 (V): N 121.000 121.000 122.708 -1.708 RESID 5 (V): HA 4.725 4.725 5.208 -0.483 RESID 5 (V): C 174.870 174.870 175.250 -0.380 RESID 5 (V): CA 60.620 60.620 60.791 -0.171 RESID 5 (V): CB 34.230 34.230 34.659 -0.429 RESID 5 (V): H 9.300 9.300 9.168 0.132 RESID 6 (K): N 127.520 127.520 128.178 -0.658 RESID 6 (K): HA 5.367 5.367 5.167 0.200 RESID 6 (K): C 177.140 177.140 177.142 -0.002 RESID 6 (K): CA 54.520 54.520 54.041 0.478 RESID 6 (K): CB 35.050 35.050 33.212 1.838 RESID 6 (K): H 8.820 8.820 9.077 -0.257 RESID 7 (T): N 115.400 115.400 115.985 -0.585 RESID 7 (T): HA 4.970 4.970 4.591 0.379 RESID 7 (T): C 176.910 176.910 176.233 0.677 RESID 7 (T): CA 60.470 60.470 60.323 0.147 RESID 7 (T): CB 70.630 70.630 70.382 0.248 RESID 7 (T): H 8.730 8.730 8.005 0.725 RESID 8 (L): N 121.330 121.330 119.258 2.072 RESID 8 (L): HA 4.310 4.310 4.331 -0.021 RESID 8 (L): C 178.800 178.800 177.755 1.045 RESID 8 (L): CA 57.580 57.580 57.632 -0.052 RESID 8 (L): CB 41.970 41.970 41.775 0.195 RESID 8 (L): H 9.100 9.100 8.642 0.458 RESID 9 (T): N 105.590 105.590 110.878 -5.288 RESID 9 (T): HA 4.428 4.428 4.155 0.273 RESID 9 (T): C 175.520 175.520 175.740 -0.220 RESID 9 (T): CA 61.400 61.400 63.129 -1.729 RESID 9 (T): CB 69.140 69.140 69.053 0.087 RESID 9 (T): H 7.630 7.630 7.817 -0.187 RESID 10 (G): N 108.890 108.890 111.411 -2.521 RESID 10 (G): C 174.070 174.070 173.772 0.298 RESID 10 (G): CA 45.460 45.460 44.739 0.721 RESID 10 (G): H 7.810 7.810 7.686 0.124 RESID 11 (K): N 121.600 121.600 121.221 0.379 RESID 11 (K): HA 4.361 4.361 4.108 0.253 RESID 11 (K): C 175.940 175.940 176.166 -0.226 RESID 11 (K): CA 56.280 56.280 57.029 -0.749 RESID 11 (K): CB 33.200 33.200 32.970 0.230 RESID 11 (K): H 7.280 7.280 7.513 -0.233 RESID 12 (T): N 120.440 120.440 123.119 -2.679 RESID 12 (T): HA 5.046 5.046 4.377 0.669 RESID 12 (T): C 174.320 174.320 174.889 -0.569 RESID 12 (T): CA 62.390 62.390 63.376 -0.986 RESID 12 (T): CB 69.910 69.910 68.468 1.442 RESID 12 (T): H 8.650 8.650 8.494 0.156 RESID 13 (I): N 127.110 127.110 127.734 -0.624 RESID 13 (I): HA 4.544 4.544 4.312 0.232 RESID 13 (I): C 175.220 175.220 174.939 0.281 RESID 13 (I): CA 59.980 59.980 62.008 -2.028 RESID 13 (I): CB 40.950 40.950 38.794 2.156 RESID 13 (I): H 9.450 9.450 7.971 1.479 RESID 14 (T): N 121.520 121.520 121.113 0.407 RESID 14 (T): HA 4.964 4.964 4.470 0.494 RESID 14 (T): C 173.790 173.790 173.581 0.209 RESID 14 (T): CA 61.940 61.940 61.863 0.077 RESID 14 (T): CB 69.650 69.650 69.970 -0.320 RESID 14 (T): H 8.710 8.710 8.285 0.425 RESID 15 (L): N 124.800 124.800 128.344 -3.544 RESID 15 (L): HA 4.780 4.780 4.628 0.152 RESID 15 (L): C 174.670 174.670 174.241 0.429 RESID 15 (L): CA 52.830 52.830 53.797 -0.967 RESID 15 (L): CB 47.070 47.070 46.624 0.446 RESID 15 (L): H 8.710 8.710 8.222 0.488 RESID 16 (E): N 122.160 122.160 124.399 -2.239 RESID 16 (E): HA 4.917 4.917 4.812 0.105 RESID 16 (E): C 175.860 175.860 175.699 0.161 RESID 16 (E): CA 54.820 54.820 54.079 0.741 RESID 16 (E): CB 29.450 29.450 28.541 0.909 RESID 16 (E): H 8.140 8.140 8.553 -0.413 RESID 17 (V): N 117.210 117.210 117.281 -0.071 RESID 17 (V): HA 4.714 4.714 4.487 0.227 RESID 17 (V): C 174.160 174.160 175.085 -0.925 RESID 17 (V): CA 58.430 58.430 59.025 -0.595 RESID 17 (V): CB 36.400 36.400 34.929 1.471 RESID 17 (V): H 8.900 8.900 7.921 0.979 RESID 18 (E): N 118.990 118.990 123.822 -4.832 RESID 18 (E): HA 5.079 5.079 4.909 0.170 RESID 18 (E): C 176.160 176.160 175.293 0.867 RESID 18 (E): CA 52.720 52.720 52.379 0.341 RESID 18 (E): CB 30.310 30.310 30.981 -0.671 RESID 18 (E): H 8.640 8.640 8.801 -0.161 RESID 19 (P): HA 4.141 4.141 4.274 -0.133 RESID 19 (P): C 175.310 175.310 177.557 -2.247 RESID 19 (P): CA 65.470 65.470 65.256 0.214 RESID 19 (P): CB 31.950 31.950 31.917 0.033 RESID 20 (S): N 103.400 103.400 110.095 -6.695 RESID 20 (S): HA 4.370 4.370 4.303 0.067 RESID 20 (S): C 174.660 174.660 174.925 -0.265 RESID 20 (S): CA 57.400 57.400 59.252 -1.852 RESID 20 (S): CB 63.370 63.370 62.593 0.777 RESID 20 (S): H 7.040 7.040 8.046 -1.006 RESID 21 (D): N 123.480 123.480 124.943 -1.463 RESID 21 (D): HA 4.695 4.695 4.440 0.255 RESID 21 (D): C 176.360 176.360 176.420 -0.060 RESID 21 (D): CA 55.700 55.700 56.395 -0.695 RESID 21 (D): CB 40.800 40.800 41.233 -0.433 RESID 21 (D): H 8.030 8.030 7.740 0.290 RESID 22 (T): N 108.800 108.800 112.533 -3.733 RESID 22 (T): HA 4.920 4.920 4.824 0.096 RESID 22 (T): C 176.750 176.750 175.879 0.871 RESID 22 (T): CA 59.690 59.690 60.782 -1.092 RESID 22 (T): CB 71.200 71.200 70.704 0.496 RESID 22 (T): H 7.900 7.900 8.152 -0.252 RESID 23 (I): N 121.190 121.190 121.522 -0.332 RESID 23 (I): HA 3.657 3.657 3.856 -0.199 RESID 23 (I): C 179.040 179.040 177.413 1.627 RESID 23 (I): CA 62.260 62.260 63.808 -1.548 RESID 23 (I): CB 34.350 34.350 37.560 -3.210 RESID 23 (I): H 8.560 8.560 8.738 -0.178 RESID 24 (E): N 120.830 120.830 121.567 -0.737 RESID 24 (E): HA 3.917 3.917 3.942 -0.025 RESID 24 (E): C 178.640 178.640 178.442 0.198 RESID 24 (E): CA 60.220 60.220 60.236 -0.016 RESID 24 (E): CB 28.280 28.280 29.359 -1.079 RESID 24 (E): H 9.760 9.760 8.657 1.103 RESID 25 (N): N 120.570 120.570 117.756 2.814 RESID 25 (N): HA 4.525 4.525 4.541 -0.016 RESID 25 (N): C 178.380 178.380 177.618 0.762 RESID 25 (N): CA 56.060 56.060 55.722 0.338 RESID 25 (N): CB 38.450 38.450 38.453 -0.002 RESID 25 (N): H 7.920 7.920 7.877 0.043 RESID 26 (V): N 121.710 121.710 120.779 0.931 RESID 26 (V): HA 3.397 3.397 3.518 -0.121 RESID 26 (V): C 177.950 177.950 177.804 0.146 RESID 26 (V): CA 67.660 67.660 66.216 1.444 RESID 26 (V): CB 30.840 30.840 30.890 -0.050 RESID 26 (V): H 8.070 8.070 8.070 -0.000 RESID 27 (K): N 118.860 118.860 119.835 -0.975 RESID 27 (K): HA 4.580 4.580 3.995 0.585 RESID 27 (K): C 180.550 180.550 178.971 1.579 RESID 27 (K): CA 59.250 59.250 59.620 -0.370 RESID 27 (K): CB 33.730 33.730 32.276 1.454 RESID 27 (K): H 8.560 8.560 8.210 0.350 RESID 28 (A): N 123.440 123.440 120.260 3.180 RESID 28 (A): HA 4.160 4.160 4.094 0.066 RESID 28 (A): C 180.300 180.300 178.913 1.387 RESID 28 (A): CA 55.370 55.370 54.389 0.981 RESID 28 (A): CB 17.710 17.710 18.357 -0.647 RESID 28 (A): H 8.060 8.060 8.385 -0.325 RESID 29 (K): N 119.940 119.940 119.499 0.441 RESID 29 (K): HA 4.207 4.207 4.082 0.125 RESID 29 (K): C 180.320 180.320 179.270 1.050 RESID 29 (K): CA 59.650 59.650 59.084 0.566 RESID 29 (K): CB 33.290 33.290 32.538 0.752 RESID 29 (K): H 7.850 7.850 7.742 0.108 RESID 30 (I): N 121.080 121.080 120.275 0.805 RESID 30 (I): HA 3.507 3.507 3.615 -0.108 RESID 30 (I): C 178.310 178.310 177.358 0.952 RESID 30 (I): CA 66.150 66.150 64.925 1.224 RESID 30 (I): CB 36.800 36.800 37.260 -0.460 RESID 30 (I): H 8.280 8.280 7.566 0.714 RESID 31 (Q): N 123.490 123.490 119.468 4.022 RESID 31 (Q): HA 3.829 3.829 4.173 -0.344 RESID 31 (Q): C 178.890 178.890 177.507 1.383 RESID 31 (Q): CA 60.000 60.000 58.714 1.286 RESID 31 (Q): CB 27.720 27.720 28.756 -1.036 RESID 31 (Q): H 8.580 8.580 8.177 0.403 RESID 32 (D): N 119.360 119.360 119.368 -0.008 RESID 32 (D): HA 4.354 4.354 4.436 -0.082 RESID 32 (D): C 177.250 177.250 177.537 -0.287 RESID 32 (D): CA 57.190 57.190 56.743 0.447 RESID 32 (D): CB 40.580 40.580 40.584 -0.004 RESID 32 (D): H 8.010 8.010 7.777 0.233 RESID 33 (K): N 115.130 115.130 117.093 -1.963 RESID 33 (K): HA 4.337 4.337 4.357 -0.020 RESID 33 (K): C 177.870 177.870 177.556 0.314 RESID 33 (K): CA 58.050 58.050 58.049 0.001 RESID 33 (K): CB 34.170 34.170 33.991 0.179 RESID 33 (K): H 7.430 7.430 7.348 0.082 RESID 34 (E): N 113.870 113.870 114.978 -1.108 RESID 34 (E): HA 4.625 4.625 4.461 0.164 RESID 34 (E): C 177.840 177.840 177.304 0.536 RESID 34 (E): CA 55.170 55.170 55.922 -0.752 RESID 34 (E): CB 32.660 32.660 31.369 1.291 RESID 34 (E): H 8.740 8.740 7.984 0.756 RESID 35 (G): N 108.650 108.650 108.490 0.160 RESID 35 (G): C 173.960 173.960 174.452 -0.492 RESID 35 (G): CA 46.080 46.080 45.817 0.263 RESID 35 (G): H 8.530 8.530 7.899 0.631 RESID 36 (I): N 119.880 119.880 122.772 -2.892 RESID 36 (I): HA 4.445 4.445 4.395 0.050 RESID 36 (I): C 173.590 173.590 174.286 -0.696 RESID 36 (I): CA 57.750 57.750 58.151 -0.401 RESID 36 (I): CB 40.580 40.580 38.283 2.297 RESID 36 (I): H 6.150 6.150 7.669 -1.519 RESID 37 (P): HA 4.634 4.634 4.844 -0.210 RESID 37 (P): C 176.940 176.940 176.191 0.749 RESID 37 (P): CA 61.660 61.660 60.920 0.740 RESID 37 (P): CB 31.850 31.850 31.181 0.669 RESID 38 (P): HA 4.117 4.117 4.115 0.002 RESID 38 (P): C 178.320 178.320 177.398 0.922 RESID 38 (P): CA 66.260 66.260 65.909 0.351 RESID 38 (P): CB 32.890 32.890 31.683 1.206 RESID 39 (D): N 113.380 113.380 114.684 -1.304 RESID 39 (D): HA 4.430 4.430 4.387 0.043 RESID 39 (D): C 177.090 177.090 176.291 0.799 RESID 39 (D): CA 55.640 55.640 55.420 0.220 RESID 39 (D): CB 39.540 39.540 39.994 -0.454 RESID 39 (D): H 8.550 8.550 8.488 0.062 RESID 40 (Q): N 116.780 116.780 118.735 -1.955 RESID 40 (Q): HA 4.464 4.464 4.271 0.193 RESID 40 (Q): C 175.380 175.380 175.580 -0.200 RESID 40 (Q): CA 55.640 55.640 56.480 -0.840 RESID 40 (Q): CB 30.140 30.140 29.690 0.450 RESID 40 (Q): H 7.820 7.820 7.766 0.054 RESID 41 (Q): N 117.720 117.720 119.492 -1.772 RESID 41 (Q): HA 4.244 4.244 4.324 -0.080 RESID 41 (Q): C 176.300 176.300 174.941 1.359 RESID 41 (Q): CA 56.470 56.470 55.956 0.514 RESID 41 (Q): CB 31.650 31.650 29.608 2.042 RESID 41 (Q): H 7.480 7.480 7.377 0.103 RESID 42 (R): N 122.680 122.680 122.446 0.234 RESID 42 (R): HA 4.500 4.500 4.583 -0.083 RESID 42 (R): C 174.050 174.050 173.865 0.185 RESID 42 (R): CA 55.050 55.050 54.759 0.291 RESID 42 (R): CB 31.750 31.750 32.147 -0.397 RESID 42 (R): H 8.530 8.530 8.196 0.334 RESID 43 (L): N 124.040 124.040 125.397 -1.357 RESID 43 (L): C 175.290 175.290 175.143 0.147 RESID 43 (L): CA 52.980 52.980 53.815 -0.835 RESID 43 (L): CB 45.790 45.790 43.440 2.350 RESID 43 (L): H 8.820 8.820 8.740 0.080 RESID 44 (I): N 121.920 121.920 124.270 -2.350 RESID 44 (I): HA 4.992 4.992 4.833 0.159 RESID 44 (I): C 176.060 176.060 174.546 1.514 RESID 44 (I): CA 58.980 58.980 58.463 0.517 RESID 44 (I): CB 41.420 41.420 39.013 2.407 RESID 44 (I): H 9.030 9.030 9.013 0.017 RESID 45 (F): N 125.390 125.390 128.142 -2.752 RESID 45 (F): HA 5.045 5.045 4.917 0.128 RESID 45 (F): C 174.470 174.470 174.705 -0.235 RESID 45 (F): CA 57.020 57.020 55.596 1.425 RESID 45 (F): CB 43.760 43.760 42.573 1.187 RESID 45 (F): H 8.830 8.830 9.097 -0.267 RESID 46 (A): N 132.200 132.200 131.811 0.389 RESID 46 (A): HA 3.690 3.690 3.660 0.030 RESID 46 (A): C 177.290 177.290 177.218 0.072 RESID 46 (A): CA 52.540 52.540 52.606 -0.066 RESID 46 (A): CB 16.570 16.570 16.597 -0.027 RESID 46 (A): H 8.810 8.810 8.780 0.030 RESID 47 (G): N 102.340 102.340 105.162 -2.822 RESID 47 (G): C 173.810 173.810 174.142 -0.332 RESID 47 (G): CA 45.350 45.350 45.337 0.014 RESID 47 (G): H 8.130 8.130 8.539 -0.409 RESID 48 (K): N 121.570 121.570 121.292 0.278 RESID 48 (K): HA 4.622 4.622 4.593 0.029 RESID 48 (K): C 174.700 174.700 175.033 -0.333 RESID 48 (K): CA 54.550 54.550 55.026 -0.476 RESID 48 (K): CB 34.530 34.530 34.971 -0.442 RESID 48 (K): H 7.980 7.980 7.537 0.443 RESID 49 (Q): N 122.410 122.410 124.449 -2.039 RESID 49 (Q): HA 4.560 4.560 4.211 0.349 RESID 49 (Q): C 175.670 175.670 175.532 0.138 RESID 49 (Q): CA 55.740 55.740 56.672 -0.932 RESID 49 (Q): CB 29.000 29.000 29.460 -0.460 RESID 49 (Q): H 8.600 8.600 8.660 -0.060 RESID 50 (L): N 125.520 125.520 127.188 -1.668 RESID 50 (L): HA 4.090 4.090 4.215 -0.125 RESID 50 (L): C 176.660 176.660 176.001 0.659 RESID 50 (L): CA 54.240 54.240 54.425 -0.185 RESID 50 (L): CB 41.570 41.570 43.064 -1.494 RESID 50 (L): H 8.530 8.530 8.320 0.210 RESID 51 (E): N 122.940 122.940 120.401 2.539 RESID 51 (E): HA 4.488 4.488 4.559 -0.071 RESID 51 (E): C 175.870 175.870 176.087 -0.217 RESID 51 (E): CA 55.960 55.960 55.068 0.892 RESID 51 (E): CB 31.570 31.570 31.938 -0.368 RESID 51 (E): H 8.400 8.400 8.465 -0.065 RESID 52 (D): N 120.030 120.030 125.161 -5.131 RESID 52 (D): HA 4.359 4.359 4.481 -0.122 RESID 52 (D): C 177.330 177.330 177.607 -0.277 RESID 52 (D): CA 56.960 56.960 56.771 0.189 RESID 52 (D): CB 40.850 40.850 41.062 -0.212 RESID 52 (D): H 8.160 8.160 8.836 -0.676 RESID 53 (G): N 106.660 106.660 105.290 1.370 RESID 53 (G): C 174.870 174.870 174.059 0.811 RESID 53 (G): CA 45.170 45.170 44.594 0.576 RESID 53 (G): H 9.390 9.390 8.329 1.061 RESID 54 (R): N 119.050 119.050 120.807 -1.757 RESID 54 (R): HA 4.695 4.695 4.750 -0.055 RESID 54 (R): C 175.350 175.350 174.989 0.361 RESID 54 (R): CA 54.390 54.390 54.115 0.275 RESID 54 (R): CB 32.650 32.650 33.556 -0.906 RESID 54 (R): H 7.460 7.460 7.745 -0.285 RESID 55 (T): N 108.400 108.400 112.808 -4.408 RESID 55 (T): HA 5.240 5.240 4.994 0.246 RESID 55 (T): C 176.560 176.560 176.355 0.205 RESID 55 (T): CA 59.690 59.690 60.846 -1.156 RESID 55 (T): CB 72.260 72.260 70.824 1.436 RESID 55 (T): H 8.730 8.730 8.636 0.094 RESID 56 (L): N 117.920 117.920 123.189 -5.269 RESID 56 (L): HA 4.060 4.060 3.998 0.062 RESID 56 (L): C 180.810 180.810 178.656 2.154 RESID 56 (L): CA 58.710 58.710 58.445 0.265 RESID 56 (L): CB 40.370 40.370 41.113 -0.743 RESID 56 (L): H 8.140 8.140 8.754 -0.614 RESID 57 (S): N 113.330 113.330 114.705 -1.375 RESID 57 (S): HA 4.370 4.370 4.201 0.169 RESID 57 (S): C 178.310 178.310 176.457 1.853 RESID 57 (S): CA 61.080 61.080 62.089 -1.009 RESID 57 (S): CB 62.530 62.530 62.772 -0.242 RESID 57 (S): H 8.470 8.470 8.332 0.138 RESID 58 (D): N 124.190 124.190 121.314 2.876 RESID 58 (D): HA 4.296 4.296 4.283 0.013 RESID 58 (D): C 177.400 177.400 176.154 1.246 RESID 58 (D): CA 57.180 57.180 56.581 0.599 RESID 58 (D): CB 40.100 40.100 40.129 -0.029 RESID 58 (D): H 7.930 7.930 7.942 -0.012 RESID 59 (Y): N 115.510 115.510 113.760 1.750 RESID 59 (Y): HA 4.670 4.670 4.682 -0.012 RESID 59 (Y): C 174.700 174.700 174.977 -0.277 RESID 59 (Y): CA 58.250 58.250 57.158 1.092 RESID 59 (Y): CB 40.070 40.070 39.490 0.579 RESID 59 (Y): H 7.250 7.250 7.067 0.183 RESID 60 (N): N 115.900 115.900 118.207 -2.307 RESID 60 (N): HA 4.355 4.355 4.358 -0.003 RESID 60 (N): C 174.340 174.340 174.349 -0.009 RESID 60 (N): CA 54.120 54.120 53.981 0.139 RESID 60 (N): CB 37.410 37.410 37.233 0.176 RESID 60 (N): H 8.150 8.150 7.983 0.167 RESID 61 (I): N 118.600 118.600 119.403 -0.803 RESID 61 (I): HA 3.393 3.393 3.792 -0.399 RESID 61 (I): C 174.610 174.610 175.106 -0.496 RESID 61 (I): CA 62.420 62.420 61.996 0.424 RESID 61 (I): CB 36.740 36.740 37.673 -0.933 RESID 61 (I): H 7.250 7.250 8.187 -0.937 RESID 62 (Q): N 124.740 124.740 124.414 0.326 RESID 62 (Q): HA 4.506 4.506 4.801 -0.295 RESID 62 (Q): C 175.970 175.970 175.776 0.194 RESID 62 (Q): CA 53.660 53.660 52.527 1.133 RESID 62 (Q): CB 31.650 31.650 32.325 -0.675 RESID 62 (Q): H 7.610 7.610 8.426 -0.816 RESID 63 (K): N 120.300 120.300 120.687 -0.387 RESID 63 (K): HA 4.001 4.001 4.160 -0.159 RESID 63 (K): C 175.810 175.810 176.689 -0.879 RESID 63 (K): CA 57.790 57.790 58.055 -0.265 RESID 63 (K): CB 32.650 32.650 30.407 2.244 RESID 63 (K): H 8.490 8.490 8.627 -0.137 RESID 64 (E): N 113.950 113.950 116.987 -3.037 RESID 64 (E): HA 3.465 3.465 4.193 -0.728 RESID 64 (E): C 175.250 175.250 175.943 -0.693 RESID 64 (E): CA 57.890 57.890 57.895 -0.005 RESID 64 (E): CB 25.900 25.900 28.439 -2.539 RESID 64 (E): H 9.280 9.280 9.043 0.237 RESID 65 (S): N 114.730 114.730 117.372 -2.642 RESID 65 (S): HA 4.640 4.640 4.546 0.094 RESID 65 (S): C 172.160 172.160 174.075 -1.915 RESID 65 (S): CA 60.890 60.890 60.370 0.520 RESID 65 (S): CB 64.910 64.910 63.693 1.217 RESID 65 (S): H 7.670 7.670 7.961 -0.291 RESID 66 (T): N 117.110 117.110 122.109 -4.999 RESID 66 (T): HA 5.270 5.270 4.867 0.403 RESID 66 (T): C 173.950 173.950 173.632 0.318 RESID 66 (T): CA 62.340 62.340 62.110 0.230 RESID 66 (T): CB 70.080 70.080 69.784 0.296 RESID 66 (T): H 8.730 8.730 8.555 0.175 RESID 67 (L): N 127.110 127.110 128.361 -1.251 RESID 67 (L): HA 5.060 5.060 5.333 -0.273 RESID 67 (L): C 175.770 175.770 175.474 0.296 RESID 67 (L): CA 53.900 53.900 53.546 0.354 RESID 67 (L): CB 44.260 44.260 44.287 -0.027 RESID 67 (L): H 9.410 9.410 9.275 0.135 RESID 68 (H): N 118.380 118.380 118.983 -0.603 RESID 68 (H): HA 5.240 5.240 5.368 -0.128 RESID 68 (H): C 173.150 173.150 172.901 0.249 RESID 68 (H): CA 55.000 55.000 53.907 1.093 RESID 68 (H): CB 30.530 30.530 34.195 -3.665 RESID 68 (H): H 9.230 9.230 9.188 0.042 RESID 69 (L): N 124.460 124.460 123.335 1.125 RESID 69 (L): HA 5.190 5.190 4.991 0.199 RESID 69 (L): C 175.270 175.270 174.872 0.398 RESID 69 (L): CA 53.890 53.890 54.865 -0.975 RESID 69 (L): CB 44.380 44.380 44.317 0.063 RESID 69 (L): H 8.340 8.340 8.138 0.202 RESID 70 (V): N 126.940 126.940 126.693 0.247 RESID 70 (V): HA 4.350 4.350 4.400 -0.050 RESID 70 (V): C 174.000 174.000 174.738 -0.738 RESID 70 (V): CA 60.800 60.800 60.630 0.170 RESID 70 (V): CB 34.910 34.910 35.315 -0.405 RESID 70 (V): H 9.200 9.200 7.906 1.294 RESID 71 (L): N 123.130 123.130 124.665 -1.535 RESID 71 (L): HA 5.060 5.060 4.845 0.215 RESID 71 (L): C 177.830 177.830 177.162 0.668 RESID 71 (L): CA 53.940 53.940 53.432 0.508 RESID 71 (L): CB 42.850 42.850 43.459 -0.609 RESID 71 (L): H 8.120 8.120 8.459 -0.339 RESID 72 (R): N 123.490 123.490 122.023 1.467 RESID 72 (R): HA 4.301 4.301 4.580 -0.279 RESID 72 (R): C 175.350 175.350 175.116 0.234 RESID 72 (R): CA 55.610 55.610 56.191 -0.580 RESID 72 (R): CB 31.350 31.350 30.845 0.506 RESID 72 (R): H 8.580 8.580 8.052 0.528 N HA C CA CB H RESID 3 (I): -2.159 -0.716 -1.219 0.514 1.164 0.039 RESID 4 (F): -1.662 0.111 0.692 -0.839 -1.407 0.627 RESID 5 (V): -1.708 -0.483 -0.380 -0.171 -0.429 0.132 RESID 6 (K): -0.658 0.200 -0.002 0.478 1.838 -0.257 RESID 7 (T): -0.585 0.379 0.677 0.147 0.248 0.725 RESID 8 (L): 2.072 -0.021 1.045 -0.052 0.195 0.458 RESID 9 (T): -5.288 0.273 -0.220 -1.729 0.087 -0.187 RESID 10 (G): -2.521 ----- 0.298 0.721 ----- 0.124 RESID 11 (K): 0.379 0.253 -0.226 -0.749 0.230 -0.233 RESID 12 (T): -2.679 0.669 -0.569 -0.986 1.442 0.156 RESID 13 (I): -0.624 0.232 0.281 -2.028 2.156 1.479 RESID 14 (T): 0.407 0.494 0.209 0.077 -0.320 0.425 RESID 15 (L): -3.544 0.152 0.429 -0.967 0.446 0.488 RESID 16 (E): -2.239 0.105 0.161 0.741 0.909 -0.413 RESID 17 (V): -0.071 0.227 -0.925 -0.595 1.471 0.979 RESID 18 (E): -4.832 0.170 0.867 0.341 -0.671 -0.161 RESID 19 (P): ----- -0.133 -2.247 0.214 0.033 ----- RESID 20 (S): -6.695 0.067 -0.265 -1.852 0.777 -1.006 RESID 21 (D): -1.463 0.255 -0.060 -0.695 -0.433 0.290 RESID 22 (T): -3.733 0.096 0.871 -1.092 0.496 -0.252 RESID 23 (I): -0.332 -0.199 1.627 -1.548 -3.210 -0.178 RESID 24 (E): -0.737 -0.025 0.198 -0.016 -1.079 1.103 RESID 25 (N): 2.814 -0.016 0.762 0.338 -0.002 0.043 RESID 26 (V): 0.931 -0.121 0.146 1.444 -0.050 -0.000 RESID 27 (K): -0.975 0.585 1.579 -0.370 1.454 0.350 RESID 28 (A): 3.180 0.066 1.387 0.981 -0.647 -0.325 RESID 29 (K): 0.441 0.125 1.050 0.566 0.752 0.108 RESID 30 (I): 0.805 -0.108 0.952 1.224 -0.460 0.714 RESID 31 (Q): 4.022 -0.344 1.383 1.286 -1.036 0.403 RESID 32 (D): -0.008 -0.082 -0.287 0.447 -0.004 0.233 RESID 33 (K): -1.963 -0.020 0.314 0.001 0.179 0.082 RESID 34 (E): -1.108 0.164 0.536 -0.752 1.291 0.756 RESID 35 (G): 0.160 ----- -0.492 0.263 ----- 0.631 RESID 36 (I): -2.892 0.050 -0.696 -0.401 2.297 -1.519 RESID 37 (P): ----- -0.210 0.749 0.740 0.669 ----- RESID 38 (P): ----- 0.002 0.922 0.351 1.206 ----- RESID 39 (D): -1.304 0.043 0.799 0.220 -0.454 0.062 RESID 40 (Q): -1.955 0.193 -0.200 -0.840 0.450 0.054 RESID 41 (Q): -1.772 -0.080 1.359 0.514 2.042 0.103 RESID 42 (R): 0.234 -0.083 0.185 0.291 -0.397 0.334 RESID 43 (L): -1.357 ----- 0.147 -0.835 2.350 0.080 RESID 44 (I): -2.350 0.159 1.514 0.517 2.407 0.017 RESID 45 (F): -2.752 0.128 -0.235 1.425 1.187 -0.267 RESID 46 (A): 0.389 0.030 0.072 -0.066 -0.027 0.030 RESID 47 (G): -2.822 ----- -0.332 0.014 ----- -0.409 RESID 48 (K): 0.278 0.029 -0.333 -0.476 -0.442 0.443 RESID 49 (Q): -2.039 0.349 0.138 -0.932 -0.460 -0.060 RESID 50 (L): -1.668 -0.125 0.659 -0.185 -1.494 0.210 RESID 51 (E): 2.539 -0.071 -0.217 0.892 -0.368 -0.065 RESID 52 (D): -5.131 -0.122 -0.277 0.189 -0.212 -0.676 RESID 53 (G): 1.370 ----- 0.811 0.576 ----- 1.061 RESID 54 (R): -1.757 -0.055 0.361 0.275 -0.906 -0.285 RESID 55 (T): -4.408 0.246 0.205 -1.156 1.436 0.094 RESID 56 (L): -5.269 0.062 2.154 0.265 -0.743 -0.614 RESID 57 (S): -1.375 0.169 1.853 -1.009 -0.242 0.138 RESID 58 (D): 2.876 0.013 1.246 0.599 -0.029 -0.012 RESID 59 (Y): 1.750 -0.012 -0.277 1.092 0.579 0.183 RESID 60 (N): -2.307 -0.003 -0.009 0.139 0.176 0.167 RESID 61 (I): -0.803 -0.399 -0.496 0.424 -0.933 -0.937 RESID 62 (Q): 0.326 -0.295 0.194 1.133 -0.675 -0.816 RESID 63 (K): -0.387 -0.159 -0.879 -0.265 2.244 -0.137 RESID 64 (E): -3.037 -0.728 -0.693 -0.005 -2.539 0.237 RESID 65 (S): -2.642 0.094 -1.915 0.520 1.217 -0.291 RESID 66 (T): -4.999 0.403 0.318 0.230 0.296 0.175 RESID 67 (L): -1.251 -0.273 0.296 0.354 -0.027 0.135 RESID 68 (H): -0.603 -0.128 0.249 1.093 -3.665 0.042 RESID 69 (L): 1.125 0.199 0.398 -0.975 0.063 0.202 RESID 70 (V): 0.247 -0.050 -0.738 0.170 -0.405 1.294 RESID 71 (L): -1.535 0.215 0.668 0.508 -0.609 -0.339 RESID 72 (R): 1.467 -0.279 0.234 -0.580 0.506 0.528 DATA CS_STAT_INFO N RMS: 2.479 ppm Count: 68 Average Difference: 1.033 +/- 2.270 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 74 Average Difference: -0.055 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.844 ppm Count: 71 Average Difference: -0.253 +/- 0.810 ppm DATA CS_STAT_INFO CA RMS: 0.786 ppm Count: 71 Average Difference: -0.010 +/- 0.792 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 67 Average Difference: -0.131 +/- 1.207 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 68 Average Difference: -0.106 +/- 0.520 ppm ############################################################################ For conformer 41: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 123.355 -0.135 RESID 2 (Q): HA 5.249 5.249 5.069 0.180 RESID 2 (Q): C 175.920 175.920 175.298 0.622 RESID 2 (Q): CA 55.080 55.080 54.752 0.328 RESID 2 (Q): CB 30.760 30.760 30.606 0.154 RESID 2 (Q): H 8.900 8.900 8.252 0.648 RESID 3 (I): N 115.340 115.340 116.584 -1.244 RESID 3 (I): HA 4.213 4.213 4.506 -0.293 RESID 3 (I): C 172.450 172.450 174.186 -1.736 RESID 3 (I): CA 59.570 59.570 59.142 0.428 RESID 3 (I): CB 42.210 42.210 40.596 1.614 RESID 3 (I): H 8.320 8.320 7.799 0.521 RESID 4 (F): N 118.110 118.110 121.304 -3.194 RESID 4 (F): HA 5.630 5.630 5.310 0.320 RESID 4 (F): C 175.320 175.320 175.200 0.120 RESID 4 (F): CA 55.210 55.210 54.732 0.478 RESID 4 (F): CB 41.480 41.480 41.015 0.465 RESID 4 (F): H 8.610 8.610 8.090 0.520 RESID 5 (V): N 121.000 121.000 122.964 -1.964 RESID 5 (V): HA 4.725 4.725 5.014 -0.289 RESID 5 (V): C 174.870 174.870 175.829 -0.959 RESID 5 (V): CA 60.620 60.620 60.947 -0.327 RESID 5 (V): CB 34.230 34.230 33.139 1.091 RESID 5 (V): H 9.300 9.300 9.273 0.027 RESID 6 (K): N 127.520 127.520 128.685 -1.165 RESID 6 (K): HA 5.367 5.367 5.272 0.095 RESID 6 (K): C 177.140 177.140 177.226 -0.086 RESID 6 (K): CA 54.520 54.520 54.523 -0.003 RESID 6 (K): CB 35.050 35.050 33.958 1.092 RESID 6 (K): H 8.820 8.820 8.875 -0.055 RESID 7 (T): N 115.400 115.400 113.758 1.642 RESID 7 (T): HA 4.970 4.970 4.654 0.317 RESID 7 (T): C 176.910 176.910 177.348 -0.438 RESID 7 (T): CA 60.470 60.470 60.822 -0.352 RESID 7 (T): CB 70.630 70.630 70.567 0.063 RESID 7 (T): H 8.730 8.730 8.114 0.616 RESID 8 (L): N 121.330 121.330 118.730 2.600 RESID 8 (L): HA 4.310 4.310 4.320 -0.010 RESID 8 (L): C 178.800 178.800 177.034 1.766 RESID 8 (L): CA 57.580 57.580 57.497 0.083 RESID 8 (L): CB 41.970 41.970 41.520 0.450 RESID 8 (L): H 9.100 9.100 8.191 0.909 RESID 9 (T): N 105.590 105.590 107.634 -2.044 RESID 9 (T): HA 4.428 4.428 4.462 -0.034 RESID 9 (T): C 175.520 175.520 175.592 -0.072 RESID 9 (T): CA 61.400 61.400 61.635 -0.235 RESID 9 (T): CB 69.140 69.140 70.016 -0.876 RESID 9 (T): H 7.630 7.630 7.406 0.224 RESID 10 (G): N 108.890 108.890 111.057 -2.167 RESID 10 (G): C 174.070 174.070 173.876 0.194 RESID 10 (G): CA 45.460 45.460 44.990 0.470 RESID 10 (G): H 7.810 7.810 7.843 -0.033 RESID 11 (K): N 121.600 121.600 120.343 1.257 RESID 11 (K): HA 4.361 4.361 4.448 -0.087 RESID 11 (K): C 175.940 175.940 175.403 0.537 RESID 11 (K): CA 56.280 56.280 55.782 0.498 RESID 11 (K): CB 33.200 33.200 33.032 0.168 RESID 11 (K): H 7.280 7.280 7.766 -0.486 RESID 12 (T): N 120.440 120.440 118.343 2.097 RESID 12 (T): HA 5.046 5.046 4.419 0.627 RESID 12 (T): C 174.320 174.320 174.107 0.213 RESID 12 (T): CA 62.390 62.390 62.074 0.316 RESID 12 (T): CB 69.910 69.910 69.254 0.656 RESID 12 (T): H 8.650 8.650 8.231 0.419 RESID 13 (I): N 127.110 127.110 128.854 -1.744 RESID 13 (I): HA 4.544 4.544 4.401 0.143 RESID 13 (I): C 175.220 175.220 174.843 0.377 RESID 13 (I): CA 59.980 59.980 60.914 -0.934 RESID 13 (I): CB 40.950 40.950 40.142 0.808 RESID 13 (I): H 9.450 9.450 8.682 0.768 RESID 14 (T): N 121.520 121.520 122.081 -0.561 RESID 14 (T): HA 4.964 4.964 5.400 -0.436 RESID 14 (T): C 173.790 173.790 173.961 -0.171 RESID 14 (T): CA 61.940 61.940 61.337 0.604 RESID 14 (T): CB 69.650 69.650 70.543 -0.893 RESID 14 (T): H 8.710 8.710 8.407 0.303 RESID 15 (L): N 124.800 124.800 124.847 -0.047 RESID 15 (L): HA 4.780 4.780 4.835 -0.055 RESID 15 (L): C 174.670 174.670 175.005 -0.335 RESID 15 (L): CA 52.830 52.830 53.681 -0.851 RESID 15 (L): CB 47.070 47.070 45.524 1.546 RESID 15 (L): H 8.710 8.710 8.415 0.295 RESID 16 (E): N 122.160 122.160 124.313 -2.153 RESID 16 (E): HA 4.917 4.917 4.517 0.400 RESID 16 (E): C 175.860 175.860 174.938 0.922 RESID 16 (E): CA 54.820 54.820 55.490 -0.670 RESID 16 (E): CB 29.450 29.450 29.355 0.095 RESID 16 (E): H 8.140 8.140 8.674 -0.534 RESID 17 (V): N 117.210 117.210 120.419 -3.209 RESID 17 (V): HA 4.714 4.714 4.429 0.285 RESID 17 (V): C 174.160 174.160 175.004 -0.844 RESID 17 (V): CA 58.430 58.430 59.077 -0.647 RESID 17 (V): CB 36.400 36.400 34.302 2.098 RESID 17 (V): H 8.900 8.900 8.118 0.782 RESID 18 (E): N 118.990 118.990 118.848 0.142 RESID 18 (E): HA 5.079 5.079 4.930 0.149 RESID 18 (E): C 176.160 176.160 175.207 0.953 RESID 18 (E): CA 52.720 52.720 53.026 -0.306 RESID 18 (E): CB 30.310 30.310 31.186 -0.875 RESID 18 (E): H 8.640 8.640 9.237 -0.597 RESID 19 (P): HA 4.141 4.141 4.361 -0.220 RESID 19 (P): C 175.310 175.310 177.440 -2.130 RESID 19 (P): CA 65.470 65.470 65.112 0.358 RESID 19 (P): CB 31.950 31.950 32.092 -0.142 RESID 20 (S): N 103.400 103.400 111.175 -7.775 RESID 20 (S): HA 4.370 4.370 4.344 0.026 RESID 20 (S): C 174.660 174.660 174.519 0.141 RESID 20 (S): CA 57.400 57.400 59.403 -2.003 RESID 20 (S): CB 63.370 63.370 62.611 0.759 RESID 20 (S): H 7.040 7.040 8.022 -0.982 RESID 21 (D): N 123.480 123.480 123.987 -0.507 RESID 21 (D): HA 4.695 4.695 4.494 0.201 RESID 21 (D): C 176.360 176.360 175.496 0.864 RESID 21 (D): CA 55.700 55.700 55.773 -0.073 RESID 21 (D): CB 40.800 40.800 41.169 -0.369 RESID 21 (D): H 8.030 8.030 7.730 0.300 RESID 22 (T): N 108.800 108.800 114.992 -6.192 RESID 22 (T): HA 4.920 4.920 4.684 0.236 RESID 22 (T): C 176.750 176.750 175.528 1.222 RESID 22 (T): CA 59.690 59.690 61.616 -1.926 RESID 22 (T): CB 71.200 71.200 70.052 1.148 RESID 22 (T): H 7.900 7.900 8.477 -0.577 RESID 23 (I): N 121.190 121.190 123.796 -2.606 RESID 23 (I): HA 3.657 3.657 3.698 -0.041 RESID 23 (I): C 179.040 179.040 177.465 1.575 RESID 23 (I): CA 62.260 62.260 65.226 -2.966 RESID 23 (I): CB 34.350 34.350 37.595 -3.245 RESID 23 (I): H 8.560 8.560 9.000 -0.440 RESID 24 (E): N 120.830 120.830 120.579 0.251 RESID 24 (E): HA 3.917 3.917 3.793 0.124 RESID 24 (E): C 178.640 178.640 178.268 0.372 RESID 24 (E): CA 60.220 60.220 60.168 0.052 RESID 24 (E): CB 28.280 28.280 29.358 -1.078 RESID 24 (E): H 9.760 9.760 8.018 1.742 RESID 25 (N): N 120.570 120.570 117.348 3.222 RESID 25 (N): HA 4.525 4.525 4.477 0.048 RESID 25 (N): C 178.380 178.380 178.013 0.367 RESID 25 (N): CA 56.060 56.060 56.049 0.011 RESID 25 (N): CB 38.450 38.450 38.632 -0.182 RESID 25 (N): H 7.920 7.920 7.576 0.344 RESID 26 (V): N 121.710 121.710 120.622 1.088 RESID 26 (V): HA 3.397 3.397 3.672 -0.275 RESID 26 (V): C 177.950 177.950 177.976 -0.026 RESID 26 (V): CA 67.660 67.660 66.230 1.430 RESID 26 (V): CB 30.840 30.840 31.680 -0.840 RESID 26 (V): H 8.070 8.070 8.178 -0.108 RESID 27 (K): N 118.860 118.860 119.826 -0.966 RESID 27 (K): HA 4.580 4.580 4.273 0.307 RESID 27 (K): C 180.550 180.550 178.860 1.690 RESID 27 (K): CA 59.250 59.250 59.245 0.005 RESID 27 (K): CB 33.730 33.730 32.364 1.366 RESID 27 (K): H 8.560 8.560 8.343 0.217 RESID 28 (A): N 123.440 123.440 123.362 0.078 RESID 28 (A): HA 4.160 4.160 4.009 0.151 RESID 28 (A): C 180.300 180.300 179.365 0.935 RESID 28 (A): CA 55.370 55.370 55.322 0.048 RESID 28 (A): CB 17.710 17.710 18.167 -0.457 RESID 28 (A): H 8.060 8.060 8.002 0.058 RESID 29 (K): N 119.940 119.940 119.095 0.845 RESID 29 (K): HA 4.207 4.207 3.916 0.291 RESID 29 (K): C 180.320 180.320 179.472 0.848 RESID 29 (K): CA 59.650 59.650 59.530 0.120 RESID 29 (K): CB 33.290 33.290 32.118 1.172 RESID 29 (K): H 7.850 7.850 7.464 0.386 RESID 30 (I): N 121.080 121.080 119.243 1.837 RESID 30 (I): HA 3.507 3.507 3.637 -0.130 RESID 30 (I): C 178.310 178.310 177.482 0.828 RESID 30 (I): CA 66.150 66.150 65.074 1.076 RESID 30 (I): CB 36.800 36.800 37.277 -0.477 RESID 30 (I): H 8.280 8.280 7.923 0.357 RESID 31 (Q): N 123.490 123.490 120.942 2.548 RESID 31 (Q): HA 3.829 3.829 4.031 -0.202 RESID 31 (Q): C 178.890 178.890 178.449 0.441 RESID 31 (Q): CA 60.000 60.000 59.222 0.778 RESID 31 (Q): CB 27.720 27.720 28.595 -0.875 RESID 31 (Q): H 8.580 8.580 8.436 0.144 RESID 32 (D): N 119.360 119.360 119.234 0.126 RESID 32 (D): HA 4.354 4.354 4.423 -0.069 RESID 32 (D): C 177.250 177.250 177.430 -0.180 RESID 32 (D): CA 57.190 57.190 56.790 0.400 RESID 32 (D): CB 40.580 40.580 40.851 -0.271 RESID 32 (D): H 8.010 8.010 8.309 -0.299 RESID 33 (K): N 115.130 115.130 119.026 -3.896 RESID 33 (K): HA 4.337 4.337 4.251 0.086 RESID 33 (K): C 177.870 177.870 177.927 -0.057 RESID 33 (K): CA 58.050 58.050 57.788 0.262 RESID 33 (K): CB 34.170 34.170 33.440 0.730 RESID 33 (K): H 7.430 7.430 7.329 0.101 RESID 34 (E): N 113.870 113.870 114.740 -0.870 RESID 34 (E): HA 4.625 4.625 4.491 0.134 RESID 34 (E): C 177.840 177.840 176.869 0.971 RESID 34 (E): CA 55.170 55.170 56.152 -0.982 RESID 34 (E): CB 32.660 32.660 32.561 0.099 RESID 34 (E): H 8.740 8.740 8.242 0.498 RESID 35 (G): N 108.650 108.650 109.912 -1.262 RESID 35 (G): C 173.960 173.960 174.326 -0.366 RESID 35 (G): CA 46.080 46.080 45.965 0.115 RESID 35 (G): H 8.530 8.530 8.414 0.116 RESID 36 (I): N 119.880 119.880 119.644 0.236 RESID 36 (I): HA 4.445 4.445 4.277 0.168 RESID 36 (I): C 173.590 173.590 174.054 -0.464 RESID 36 (I): CA 57.750 57.750 57.839 -0.089 RESID 36 (I): CB 40.580 40.580 37.576 3.004 RESID 36 (I): H 6.150 6.150 7.442 -1.292 RESID 37 (P): HA 4.634 4.634 4.499 0.135 RESID 37 (P): C 176.940 176.940 176.039 0.901 RESID 37 (P): CA 61.660 61.660 62.335 -0.675 RESID 37 (P): CB 31.850 31.850 31.377 0.473 RESID 38 (P): HA 4.117 4.117 4.503 -0.386 RESID 38 (P): C 178.320 178.320 177.500 0.820 RESID 38 (P): CA 66.260 66.260 64.609 1.651 RESID 38 (P): CB 32.890 32.890 32.217 0.673 RESID 39 (D): N 113.380 113.380 117.672 -4.292 RESID 39 (D): HA 4.430 4.430 4.367 0.063 RESID 39 (D): C 177.090 177.090 177.816 -0.726 RESID 39 (D): CA 55.640 55.640 57.160 -1.520 RESID 39 (D): CB 39.540 39.540 39.573 -0.033 RESID 39 (D): H 8.550 8.550 8.991 -0.441 RESID 40 (Q): N 116.780 116.780 119.441 -2.661 RESID 40 (Q): HA 4.464 4.464 4.318 0.146 RESID 40 (Q): C 175.380 175.380 175.851 -0.471 RESID 40 (Q): CA 55.640 55.640 56.776 -1.136 RESID 40 (Q): CB 30.140 30.140 30.205 -0.065 RESID 40 (Q): H 7.820 7.820 7.444 0.376 RESID 41 (Q): N 117.720 117.720 119.235 -1.515 RESID 41 (Q): HA 4.244 4.244 4.365 -0.121 RESID 41 (Q): C 176.300 176.300 175.241 1.059 RESID 41 (Q): CA 56.470 56.470 56.691 -0.222 RESID 41 (Q): CB 31.650 31.650 29.306 2.344 RESID 41 (Q): H 7.480 7.480 7.457 0.023 RESID 42 (R): N 122.680 122.680 123.381 -0.701 RESID 42 (R): HA 4.500 4.500 4.614 -0.114 RESID 42 (R): C 174.050 174.050 174.440 -0.390 RESID 42 (R): CA 55.050 55.050 54.486 0.564 RESID 42 (R): CB 31.750 31.750 33.142 -1.393 RESID 42 (R): H 8.530 8.530 8.064 0.466 RESID 43 (L): N 124.040 124.040 125.687 -1.647 RESID 43 (L): C 175.290 175.290 175.495 -0.205 RESID 43 (L): CA 52.980 52.980 53.876 -0.896 RESID 43 (L): CB 45.790 45.790 44.858 0.932 RESID 43 (L): H 8.820 8.820 8.708 0.112 RESID 44 (I): N 121.920 121.920 122.612 -0.692 RESID 44 (I): HA 4.992 4.992 4.708 0.284 RESID 44 (I): C 176.060 176.060 174.732 1.328 RESID 44 (I): CA 58.980 58.980 60.914 -1.935 RESID 44 (I): CB 41.420 41.420 41.260 0.160 RESID 44 (I): H 9.030 9.030 9.173 -0.143 RESID 45 (F): N 125.390 125.390 129.310 -3.920 RESID 45 (F): HA 5.045 5.045 4.949 0.096 RESID 45 (F): C 174.470 174.470 174.749 -0.279 RESID 45 (F): CA 57.020 57.020 57.636 -0.616 RESID 45 (F): CB 43.760 43.760 41.522 2.238 RESID 45 (F): H 8.830 8.830 8.671 0.159 RESID 46 (A): N 132.200 132.200 122.323 9.877 RESID 46 (A): HA 3.690 3.690 4.278 -0.588 RESID 46 (A): C 177.290 177.290 178.484 -1.194 RESID 46 (A): CA 52.540 52.540 52.136 0.404 RESID 46 (A): CB 16.570 16.570 18.279 -1.709 RESID 46 (A): H 8.810 8.810 7.953 0.857 RESID 47 (G): N 102.340 102.340 105.906 -3.566 RESID 47 (G): C 173.810 173.810 174.300 -0.490 RESID 47 (G): CA 45.350 45.350 45.069 0.281 RESID 47 (G): H 8.130 8.130 8.187 -0.057 RESID 48 (K): N 121.570 121.570 119.980 1.590 RESID 48 (K): HA 4.622 4.622 4.549 0.073 RESID 48 (K): C 174.700 174.700 175.358 -0.658 RESID 48 (K): CA 54.550 54.550 55.215 -0.665 RESID 48 (K): CB 34.530 34.530 35.352 -0.822 RESID 48 (K): H 7.980 7.980 7.565 0.415 RESID 49 (Q): N 122.410 122.410 122.110 0.300 RESID 49 (Q): HA 4.560 4.560 4.514 0.046 RESID 49 (Q): C 175.670 175.670 175.463 0.207 RESID 49 (Q): CA 55.740 55.740 56.681 -0.941 RESID 49 (Q): CB 29.000 29.000 28.898 0.103 RESID 49 (Q): H 8.600 8.600 8.537 0.063 RESID 50 (L): N 125.520 125.520 127.492 -1.972 RESID 50 (L): HA 4.090 4.090 4.216 -0.126 RESID 50 (L): C 176.660 176.660 176.010 0.650 RESID 50 (L): CA 54.240 54.240 54.448 -0.208 RESID 50 (L): CB 41.570 41.570 41.355 0.215 RESID 50 (L): H 8.530 8.530 8.802 -0.272 RESID 51 (E): N 122.940 122.940 123.766 -0.826 RESID 51 (E): HA 4.488 4.488 4.693 -0.205 RESID 51 (E): C 175.870 175.870 177.084 -1.214 RESID 51 (E): CA 55.960 55.960 54.551 1.409 RESID 51 (E): CB 31.570 31.570 32.470 -0.900 RESID 51 (E): H 8.400 8.400 8.080 0.320 RESID 52 (D): N 120.030 120.030 120.974 -0.944 RESID 52 (D): HA 4.359 4.359 4.566 -0.207 RESID 52 (D): C 177.330 177.330 177.286 0.044 RESID 52 (D): CA 56.960 56.960 56.438 0.522 RESID 52 (D): CB 40.850 40.850 41.011 -0.161 RESID 52 (D): H 8.160 8.160 8.793 -0.633 RESID 53 (G): N 106.660 106.660 105.850 0.810 RESID 53 (G): C 174.870 174.870 173.942 0.928 RESID 53 (G): CA 45.170 45.170 44.648 0.522 RESID 53 (G): H 9.390 9.390 8.316 1.074 RESID 54 (R): N 119.050 119.050 119.953 -0.903 RESID 54 (R): HA 4.695 4.695 4.744 -0.049 RESID 54 (R): C 175.350 175.350 174.888 0.462 RESID 54 (R): CA 54.390 54.390 54.068 0.322 RESID 54 (R): CB 32.650 32.650 34.694 -2.044 RESID 54 (R): H 7.460 7.460 7.522 -0.062 RESID 55 (T): N 108.400 108.400 111.792 -3.392 RESID 55 (T): HA 5.240 5.240 5.227 0.013 RESID 55 (T): C 176.560 176.560 175.955 0.605 RESID 55 (T): CA 59.690 59.690 59.899 -0.209 RESID 55 (T): CB 72.260 72.260 71.298 0.962 RESID 55 (T): H 8.730 8.730 8.562 0.168 RESID 56 (L): N 117.920 117.920 120.820 -2.900 RESID 56 (L): HA 4.060 4.060 4.028 0.032 RESID 56 (L): C 180.810 180.810 178.945 1.865 RESID 56 (L): CA 58.710 58.710 58.520 0.190 RESID 56 (L): CB 40.370 40.370 41.596 -1.226 RESID 56 (L): H 8.140 8.140 8.874 -0.734 RESID 57 (S): N 113.330 113.330 113.458 -0.128 RESID 57 (S): HA 4.370 4.370 4.156 0.214 RESID 57 (S): C 178.310 178.310 176.669 1.641 RESID 57 (S): CA 61.080 61.080 61.516 -0.436 RESID 57 (S): CB 62.530 62.530 62.685 -0.155 RESID 57 (S): H 8.470 8.470 7.847 0.623 RESID 58 (D): N 124.190 124.190 120.814 3.376 RESID 58 (D): HA 4.296 4.296 4.456 -0.160 RESID 58 (D): C 177.400 177.400 177.360 0.040 RESID 58 (D): CA 57.180 57.180 56.798 0.382 RESID 58 (D): CB 40.100 40.100 40.857 -0.757 RESID 58 (D): H 7.930 7.930 7.860 0.070 RESID 59 (Y): N 115.510 115.510 116.286 -0.776 RESID 59 (Y): HA 4.670 4.670 4.680 -0.010 RESID 59 (Y): C 174.700 174.700 174.423 0.277 RESID 59 (Y): CA 58.250 58.250 57.217 1.033 RESID 59 (Y): CB 40.070 40.070 39.148 0.922 RESID 59 (Y): H 7.250 7.250 7.326 -0.076 RESID 60 (N): N 115.900 115.900 115.948 -0.048 RESID 60 (N): HA 4.355 4.355 4.369 -0.014 RESID 60 (N): C 174.340 174.340 174.488 -0.148 RESID 60 (N): CA 54.120 54.120 54.067 0.053 RESID 60 (N): CB 37.410 37.410 36.855 0.555 RESID 60 (N): H 8.150 8.150 7.921 0.229 RESID 61 (I): N 118.600 118.600 120.849 -2.249 RESID 61 (I): HA 3.393 3.393 3.929 -0.536 RESID 61 (I): C 174.610 174.610 174.973 -0.363 RESID 61 (I): CA 62.420 62.420 61.225 1.195 RESID 61 (I): CB 36.740 36.740 37.209 -0.469 RESID 61 (I): H 7.250 7.250 7.665 -0.415 RESID 62 (Q): N 124.740 124.740 126.834 -2.094 RESID 62 (Q): HA 4.506 4.506 4.534 -0.028 RESID 62 (Q): C 175.970 175.970 174.820 1.150 RESID 62 (Q): CA 53.660 53.660 53.491 0.169 RESID 62 (Q): CB 31.650 31.650 29.827 1.823 RESID 62 (Q): H 7.610 7.610 8.178 -0.568 RESID 63 (K): N 120.300 120.300 121.481 -1.181 RESID 63 (K): HA 4.001 4.001 3.723 0.278 RESID 63 (K): C 175.810 175.810 176.417 -0.607 RESID 63 (K): CA 57.790 57.790 58.020 -0.230 RESID 63 (K): CB 32.650 32.650 31.335 1.315 RESID 63 (K): H 8.490 8.490 8.599 -0.109 RESID 64 (E): N 113.950 113.950 116.921 -2.971 RESID 64 (E): HA 3.465 3.465 3.351 0.114 RESID 64 (E): C 175.250 175.250 174.881 0.369 RESID 64 (E): CA 57.890 57.890 57.441 0.449 RESID 64 (E): CB 25.900 25.900 28.104 -2.204 RESID 64 (E): H 9.280 9.280 8.533 0.747 RESID 65 (S): N 114.730 114.730 114.024 0.706 RESID 65 (S): HA 4.640 4.640 4.726 -0.086 RESID 65 (S): C 172.160 172.160 173.268 -1.108 RESID 65 (S): CA 60.890 60.890 57.836 3.054 RESID 65 (S): CB 64.910 64.910 64.856 0.055 RESID 65 (S): H 7.670 7.670 7.441 0.229 RESID 66 (T): N 117.110 117.110 119.933 -2.823 RESID 66 (T): HA 5.270 5.270 5.317 -0.047 RESID 66 (T): C 173.950 173.950 174.250 -0.300 RESID 66 (T): CA 62.340 62.340 61.987 0.353 RESID 66 (T): CB 70.080 70.080 70.333 -0.253 RESID 66 (T): H 8.730 8.730 8.528 0.202 RESID 67 (L): N 127.110 127.110 125.531 1.579 RESID 67 (L): HA 5.060 5.060 4.827 0.233 RESID 67 (L): C 175.770 175.770 175.323 0.447 RESID 67 (L): CA 53.900 53.900 53.394 0.506 RESID 67 (L): CB 44.260 44.260 44.444 -0.185 RESID 67 (L): H 9.410 9.410 9.216 0.194 RESID 68 (H): N 118.380 118.380 119.188 -0.808 RESID 68 (H): HA 5.240 5.240 5.367 -0.127 RESID 68 (H): C 173.150 173.150 173.690 -0.540 RESID 68 (H): CA 55.000 55.000 54.542 0.458 RESID 68 (H): CB 30.530 30.530 33.155 -2.625 RESID 68 (H): H 9.230 9.230 8.639 0.591 RESID 69 (L): N 124.460 124.460 128.972 -4.512 RESID 69 (L): HA 5.190 5.190 5.310 -0.120 RESID 69 (L): C 175.270 175.270 174.080 1.190 RESID 69 (L): CA 53.890 53.890 53.586 0.304 RESID 69 (L): CB 44.380 44.380 44.939 -0.559 RESID 69 (L): H 8.340 8.340 8.584 -0.244 RESID 70 (V): N 126.940 126.940 124.524 2.416 RESID 70 (V): HA 4.350 4.350 4.370 -0.020 RESID 70 (V): C 174.000 174.000 174.169 -0.169 RESID 70 (V): CA 60.800 60.800 60.200 0.600 RESID 70 (V): CB 34.910 34.910 36.029 -1.119 RESID 70 (V): H 9.200 9.200 8.254 0.946 RESID 71 (L): N 123.130 123.130 121.837 1.293 RESID 71 (L): HA 5.060 5.060 4.921 0.139 RESID 71 (L): C 177.830 177.830 176.092 1.738 RESID 71 (L): CA 53.940 53.940 54.247 -0.307 RESID 71 (L): CB 42.850 42.850 44.083 -1.232 RESID 71 (L): H 8.120 8.120 8.310 -0.190 RESID 72 (R): N 123.490 123.490 126.303 -2.813 RESID 72 (R): HA 4.301 4.301 4.447 -0.146 RESID 72 (R): C 175.350 175.350 175.969 -0.619 RESID 72 (R): CA 55.610 55.610 54.839 0.771 RESID 72 (R): CB 31.350 31.350 29.471 1.879 RESID 72 (R): H 8.580 8.580 9.013 -0.433 N HA C CA CB H RESID 3 (I): -1.244 -0.293 -1.736 0.428 1.614 0.521 RESID 4 (F): -3.194 0.320 0.120 0.478 0.465 0.520 RESID 5 (V): -1.964 -0.289 -0.959 -0.327 1.091 0.027 RESID 6 (K): -1.165 0.095 -0.086 -0.003 1.092 -0.055 RESID 7 (T): 1.642 0.317 -0.438 -0.352 0.063 0.616 RESID 8 (L): 2.600 -0.010 1.766 0.083 0.450 0.909 RESID 9 (T): -2.044 -0.034 -0.072 -0.235 -0.876 0.224 RESID 10 (G): -2.167 ----- 0.194 0.470 ----- -0.033 RESID 11 (K): 1.257 -0.087 0.537 0.498 0.168 -0.486 RESID 12 (T): 2.097 0.627 0.213 0.316 0.656 0.419 RESID 13 (I): -1.744 0.143 0.377 -0.934 0.808 0.768 RESID 14 (T): -0.561 -0.436 -0.171 0.604 -0.893 0.303 RESID 15 (L): -0.047 -0.055 -0.335 -0.851 1.546 0.295 RESID 16 (E): -2.153 0.400 0.922 -0.670 0.095 -0.534 RESID 17 (V): -3.209 0.285 -0.844 -0.647 2.098 0.782 RESID 18 (E): 0.142 0.149 0.953 -0.306 -0.875 -0.597 RESID 19 (P): ----- -0.220 -2.130 0.358 -0.142 ----- RESID 20 (S): -7.775 0.026 0.141 -2.003 0.759 -0.982 RESID 21 (D): -0.507 0.201 0.864 -0.073 -0.369 0.300 RESID 22 (T): -6.192 0.236 1.222 -1.926 1.148 -0.577 RESID 23 (I): -2.606 -0.041 1.575 -2.966 -3.245 -0.440 RESID 24 (E): 0.251 0.124 0.372 0.052 -1.078 1.742 RESID 25 (N): 3.222 0.048 0.367 0.011 -0.182 0.344 RESID 26 (V): 1.088 -0.275 -0.026 1.430 -0.840 -0.108 RESID 27 (K): -0.966 0.307 1.690 0.005 1.366 0.217 RESID 28 (A): 0.078 0.151 0.935 0.048 -0.457 0.058 RESID 29 (K): 0.845 0.291 0.848 0.120 1.172 0.386 RESID 30 (I): 1.837 -0.130 0.828 1.076 -0.477 0.357 RESID 31 (Q): 2.548 -0.202 0.441 0.778 -0.875 0.144 RESID 32 (D): 0.126 -0.069 -0.180 0.400 -0.271 -0.299 RESID 33 (K): -3.896 0.086 -0.057 0.262 0.730 0.101 RESID 34 (E): -0.870 0.134 0.971 -0.982 0.099 0.498 RESID 35 (G): -1.262 ----- -0.366 0.115 ----- 0.116 RESID 36 (I): 0.236 0.168 -0.464 -0.089 3.004 -1.292 RESID 37 (P): ----- 0.135 0.901 -0.675 0.473 ----- RESID 38 (P): ----- -0.386 0.820 1.651 0.673 ----- RESID 39 (D): -4.292 0.063 -0.726 -1.520 -0.033 -0.441 RESID 40 (Q): -2.661 0.146 -0.471 -1.136 -0.065 0.376 RESID 41 (Q): -1.515 -0.121 1.059 -0.222 2.344 0.023 RESID 42 (R): -0.701 -0.114 -0.390 0.564 -1.393 0.466 RESID 43 (L): -1.647 ----- -0.205 -0.896 0.932 0.112 RESID 44 (I): -0.692 0.284 1.328 -1.935 0.160 -0.143 RESID 45 (F): -3.920 0.096 -0.279 -0.616 2.238 0.159 RESID 46 (A): 9.877 -0.588 -1.194 0.404 -1.709 0.857 RESID 47 (G): -3.566 ----- -0.490 0.281 ----- -0.057 RESID 48 (K): 1.590 0.073 -0.658 -0.665 -0.822 0.415 RESID 49 (Q): 0.300 0.046 0.207 -0.941 0.103 0.063 RESID 50 (L): -1.972 -0.126 0.650 -0.208 0.215 -0.272 RESID 51 (E): -0.826 -0.205 -1.214 1.409 -0.900 0.320 RESID 52 (D): -0.944 -0.207 0.044 0.522 -0.161 -0.633 RESID 53 (G): 0.810 ----- 0.928 0.522 ----- 1.074 RESID 54 (R): -0.903 -0.049 0.462 0.322 -2.044 -0.062 RESID 55 (T): -3.392 0.013 0.605 -0.209 0.962 0.168 RESID 56 (L): -2.900 0.032 1.865 0.190 -1.226 -0.734 RESID 57 (S): -0.128 0.214 1.641 -0.436 -0.155 0.623 RESID 58 (D): 3.376 -0.160 0.040 0.382 -0.757 0.070 RESID 59 (Y): -0.776 -0.010 0.277 1.033 0.922 -0.076 RESID 60 (N): -0.048 -0.014 -0.148 0.053 0.555 0.229 RESID 61 (I): -2.249 -0.536 -0.363 1.195 -0.469 -0.415 RESID 62 (Q): -2.094 -0.028 1.150 0.169 1.823 -0.568 RESID 63 (K): -1.181 0.278 -0.607 -0.230 1.315 -0.109 RESID 64 (E): -2.971 0.114 0.369 0.449 -2.204 0.747 RESID 65 (S): 0.706 -0.086 -1.108 3.054 0.055 0.229 RESID 66 (T): -2.823 -0.047 -0.300 0.353 -0.253 0.202 RESID 67 (L): 1.579 0.233 0.447 0.506 -0.185 0.194 RESID 68 (H): -0.808 -0.127 -0.540 0.458 -2.625 0.591 RESID 69 (L): -4.512 -0.120 1.190 0.304 -0.559 -0.244 RESID 70 (V): 2.416 -0.020 -0.169 0.600 -1.119 0.946 RESID 71 (L): 1.293 0.139 1.738 -0.307 -1.232 -0.190 RESID 72 (R): -2.813 -0.146 -0.619 0.771 1.879 -0.433 DATA CS_STAT_INFO N RMS: 2.634 ppm Count: 68 Average Difference: 0.796 +/- 2.530 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 74 Average Difference: -0.030 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.862 ppm Count: 71 Average Difference: -0.202 +/- 0.844 ppm DATA CS_STAT_INFO CA RMS: 0.893 ppm Count: 71 Average Difference: -0.010 +/- 0.899 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 67 Average Difference: -0.071 +/- 1.197 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 68 Average Difference: -0.123 +/- 0.515 ppm ############################################################################ For conformer 42: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.719 2.501 RESID 2 (Q): HA 5.249 5.249 5.268 -0.019 RESID 2 (Q): C 175.920 175.920 175.797 0.123 RESID 2 (Q): CA 55.080 55.080 55.718 -0.638 RESID 2 (Q): CB 30.760 30.760 29.952 0.808 RESID 2 (Q): H 8.900 8.900 8.665 0.235 RESID 3 (I): N 115.340 115.340 116.077 -0.737 RESID 3 (I): HA 4.213 4.213 4.182 0.031 RESID 3 (I): C 172.450 172.450 173.690 -1.240 RESID 3 (I): CA 59.570 59.570 59.546 0.024 RESID 3 (I): CB 42.210 42.210 41.410 0.800 RESID 3 (I): H 8.320 8.320 7.731 0.589 RESID 4 (F): N 118.110 118.110 119.624 -1.514 RESID 4 (F): HA 5.630 5.630 5.155 0.475 RESID 4 (F): C 175.320 175.320 174.903 0.417 RESID 4 (F): CA 55.210 55.210 55.242 -0.033 RESID 4 (F): CB 41.480 41.480 41.671 -0.191 RESID 4 (F): H 8.610 8.610 7.933 0.677 RESID 5 (V): N 121.000 121.000 122.180 -1.180 RESID 5 (V): HA 4.725 4.725 4.821 -0.096 RESID 5 (V): C 174.870 174.870 174.944 -0.074 RESID 5 (V): CA 60.620 60.620 61.198 -0.578 RESID 5 (V): CB 34.230 34.230 33.670 0.560 RESID 5 (V): H 9.300 9.300 8.853 0.447 RESID 6 (K): N 127.520 127.520 128.666 -1.146 RESID 6 (K): HA 5.367 5.367 5.227 0.140 RESID 6 (K): C 177.140 177.140 177.012 0.128 RESID 6 (K): CA 54.520 54.520 55.078 -0.557 RESID 6 (K): CB 35.050 35.050 34.221 0.829 RESID 6 (K): H 8.820 8.820 9.058 -0.238 RESID 7 (T): N 115.400 115.400 119.030 -3.630 RESID 7 (T): HA 4.970 4.970 4.463 0.507 RESID 7 (T): C 176.910 176.910 176.220 0.690 RESID 7 (T): CA 60.470 60.470 61.606 -1.136 RESID 7 (T): CB 70.630 70.630 69.802 0.828 RESID 7 (T): H 8.730 8.730 9.082 -0.352 RESID 8 (L): N 121.330 121.330 124.313 -2.983 RESID 8 (L): HA 4.310 4.310 4.105 0.205 RESID 8 (L): C 178.800 178.800 177.124 1.676 RESID 8 (L): CA 57.580 57.580 57.161 0.419 RESID 8 (L): CB 41.970 41.970 41.934 0.036 RESID 8 (L): H 9.100 9.100 8.605 0.495 RESID 9 (T): N 105.590 105.590 107.671 -2.081 RESID 9 (T): HA 4.428 4.428 4.363 0.065 RESID 9 (T): C 175.520 175.520 175.641 -0.121 RESID 9 (T): CA 61.400 61.400 61.763 -0.363 RESID 9 (T): CB 69.140 69.140 69.130 0.010 RESID 9 (T): H 7.630 7.630 7.671 -0.041 RESID 10 (G): N 108.890 108.890 110.661 -1.771 RESID 10 (G): C 174.070 174.070 174.335 -0.265 RESID 10 (G): CA 45.460 45.460 44.831 0.629 RESID 10 (G): H 7.810 7.810 8.167 -0.357 RESID 11 (K): N 121.600 121.600 122.175 -0.575 RESID 11 (K): HA 4.361 4.361 4.189 0.172 RESID 11 (K): C 175.940 175.940 175.630 0.310 RESID 11 (K): CA 56.280 56.280 56.967 -0.687 RESID 11 (K): CB 33.200 33.200 33.268 -0.068 RESID 11 (K): H 7.280 7.280 7.681 -0.401 RESID 12 (T): N 120.440 120.440 118.086 2.354 RESID 12 (T): HA 5.046 5.046 5.169 -0.123 RESID 12 (T): C 174.320 174.320 173.954 0.366 RESID 12 (T): CA 62.390 62.390 61.291 1.099 RESID 12 (T): CB 69.910 69.910 70.182 -0.272 RESID 12 (T): H 8.650 8.650 8.358 0.292 RESID 13 (I): N 127.110 127.110 129.303 -2.193 RESID 13 (I): HA 4.544 4.544 4.476 0.068 RESID 13 (I): C 175.220 175.220 175.774 -0.554 RESID 13 (I): CA 59.980 59.980 59.314 0.666 RESID 13 (I): CB 40.950 40.950 38.578 2.372 RESID 13 (I): H 9.450 9.450 8.934 0.516 RESID 14 (T): N 121.520 121.520 124.607 -3.087 RESID 14 (T): HA 4.964 4.964 4.673 0.291 RESID 14 (T): C 173.790 173.790 173.996 -0.206 RESID 14 (T): CA 61.940 61.940 62.830 -0.889 RESID 14 (T): CB 69.650 69.650 69.572 0.078 RESID 14 (T): H 8.710 8.710 8.439 0.271 RESID 15 (L): N 124.800 124.800 127.756 -2.956 RESID 15 (L): HA 4.780 4.780 4.720 0.060 RESID 15 (L): C 174.670 174.670 175.675 -1.005 RESID 15 (L): CA 52.830 52.830 53.469 -0.639 RESID 15 (L): CB 47.070 47.070 46.228 0.842 RESID 15 (L): H 8.710 8.710 8.476 0.234 RESID 16 (E): N 122.160 122.160 121.976 0.184 RESID 16 (E): HA 4.917 4.917 4.610 0.307 RESID 16 (E): C 175.860 175.860 176.203 -0.343 RESID 16 (E): CA 54.820 54.820 55.414 -0.594 RESID 16 (E): CB 29.450 29.450 30.645 -1.195 RESID 16 (E): H 8.140 8.140 8.573 -0.433 RESID 17 (V): N 117.210 117.210 120.667 -3.457 RESID 17 (V): HA 4.714 4.714 4.803 -0.089 RESID 17 (V): C 174.160 174.160 175.177 -1.017 RESID 17 (V): CA 58.430 58.430 58.857 -0.427 RESID 17 (V): CB 36.400 36.400 35.485 0.915 RESID 17 (V): H 8.900 8.900 8.715 0.185 RESID 18 (E): N 118.990 118.990 118.058 0.932 RESID 18 (E): HA 5.079 5.079 4.851 0.228 RESID 18 (E): C 176.160 176.160 175.209 0.951 RESID 18 (E): CA 52.720 52.720 53.172 -0.452 RESID 18 (E): CB 30.310 30.310 32.616 -2.306 RESID 18 (E): H 8.640 8.640 8.064 0.576 RESID 19 (P): HA 4.141 4.141 4.301 -0.160 RESID 19 (P): C 175.310 175.310 177.105 -1.795 RESID 19 (P): CA 65.470 65.470 64.738 0.732 RESID 19 (P): CB 31.950 31.950 31.631 0.319 RESID 20 (S): N 103.400 103.400 110.650 -7.250 RESID 20 (S): HA 4.370 4.370 4.314 0.056 RESID 20 (S): C 174.660 174.660 174.790 -0.130 RESID 20 (S): CA 57.400 57.400 58.474 -1.074 RESID 20 (S): CB 63.370 63.370 63.006 0.364 RESID 20 (S): H 7.040 7.040 8.152 -1.112 RESID 21 (D): N 123.480 123.480 124.960 -1.480 RESID 21 (D): HA 4.695 4.695 4.686 0.009 RESID 21 (D): C 176.360 176.360 175.917 0.443 RESID 21 (D): CA 55.700 55.700 55.248 0.452 RESID 21 (D): CB 40.800 40.800 41.881 -1.081 RESID 21 (D): H 8.030 8.030 7.777 0.253 RESID 22 (T): N 108.800 108.800 111.471 -2.671 RESID 22 (T): HA 4.920 4.920 4.910 0.010 RESID 22 (T): C 176.750 176.750 175.656 1.094 RESID 22 (T): CA 59.690 59.690 60.203 -0.513 RESID 22 (T): CB 71.200 71.200 71.641 -0.441 RESID 22 (T): H 7.900 7.900 8.058 -0.158 RESID 23 (I): N 121.190 121.190 121.033 0.157 RESID 23 (I): HA 3.657 3.657 3.796 -0.139 RESID 23 (I): C 179.040 179.040 177.712 1.328 RESID 23 (I): CA 62.260 62.260 61.527 0.733 RESID 23 (I): CB 34.350 34.350 36.520 -2.170 RESID 23 (I): H 8.560 8.560 9.092 -0.532 RESID 24 (E): N 120.830 120.830 119.687 1.143 RESID 24 (E): HA 3.917 3.917 3.861 0.056 RESID 24 (E): C 178.640 178.640 178.647 -0.007 RESID 24 (E): CA 60.220 60.220 59.720 0.500 RESID 24 (E): CB 28.280 28.280 29.375 -1.095 RESID 24 (E): H 9.760 9.760 8.359 1.401 RESID 25 (N): N 120.570 120.570 117.596 2.974 RESID 25 (N): HA 4.525 4.525 4.518 0.007 RESID 25 (N): C 178.380 178.380 177.805 0.575 RESID 25 (N): CA 56.060 56.060 56.132 -0.072 RESID 25 (N): CB 38.450 38.450 38.251 0.199 RESID 25 (N): H 7.920 7.920 7.538 0.382 RESID 26 (V): N 121.710 121.710 119.886 1.824 RESID 26 (V): HA 3.397 3.397 3.621 -0.224 RESID 26 (V): C 177.950 177.950 177.895 0.055 RESID 26 (V): CA 67.660 67.660 66.224 1.436 RESID 26 (V): CB 30.840 30.840 30.962 -0.122 RESID 26 (V): H 8.070 8.070 7.618 0.452 RESID 27 (K): N 118.860 118.860 119.371 -0.511 RESID 27 (K): HA 4.580 4.580 3.969 0.611 RESID 27 (K): C 180.550 180.550 179.066 1.484 RESID 27 (K): CA 59.250 59.250 59.779 -0.529 RESID 27 (K): CB 33.730 33.730 31.976 1.754 RESID 27 (K): H 8.560 8.560 7.616 0.944 RESID 28 (A): N 123.440 123.440 121.801 1.639 RESID 28 (A): HA 4.160 4.160 4.346 -0.186 RESID 28 (A): C 180.300 180.300 179.470 0.830 RESID 28 (A): CA 55.370 55.370 54.682 0.688 RESID 28 (A): CB 17.710 17.710 18.524 -0.814 RESID 28 (A): H 8.060 8.060 7.718 0.342 RESID 29 (K): N 119.940 119.940 119.423 0.517 RESID 29 (K): HA 4.207 4.207 4.013 0.194 RESID 29 (K): C 180.320 180.320 179.101 1.219 RESID 29 (K): CA 59.650 59.650 59.388 0.262 RESID 29 (K): CB 33.290 33.290 32.410 0.880 RESID 29 (K): H 7.850 7.850 7.791 0.059 RESID 30 (I): N 121.080 121.080 119.854 1.226 RESID 30 (I): HA 3.507 3.507 3.633 -0.126 RESID 30 (I): C 178.310 178.310 177.305 1.005 RESID 30 (I): CA 66.150 66.150 65.055 1.095 RESID 30 (I): CB 36.800 36.800 37.727 -0.927 RESID 30 (I): H 8.280 8.280 8.217 0.063 RESID 31 (Q): N 123.490 123.490 120.750 2.740 RESID 31 (Q): HA 3.829 3.829 3.874 -0.045 RESID 31 (Q): C 178.890 178.890 178.581 0.309 RESID 31 (Q): CA 60.000 60.000 59.147 0.854 RESID 31 (Q): CB 27.720 27.720 28.302 -0.582 RESID 31 (Q): H 8.580 8.580 8.298 0.282 RESID 32 (D): N 119.360 119.360 118.664 0.696 RESID 32 (D): HA 4.354 4.354 4.386 -0.032 RESID 32 (D): C 177.250 177.250 177.785 -0.535 RESID 32 (D): CA 57.190 57.190 56.729 0.461 RESID 32 (D): CB 40.580 40.580 40.787 -0.207 RESID 32 (D): H 8.010 8.010 7.844 0.166 RESID 33 (K): N 115.130 115.130 117.639 -2.509 RESID 33 (K): HA 4.337 4.337 4.441 -0.104 RESID 33 (K): C 177.870 177.870 178.457 -0.587 RESID 33 (K): CA 58.050 58.050 57.347 0.703 RESID 33 (K): CB 34.170 34.170 33.533 0.637 RESID 33 (K): H 7.430 7.430 7.759 -0.329 RESID 34 (E): N 113.870 113.870 116.657 -2.787 RESID 34 (E): HA 4.625 4.625 4.447 0.178 RESID 34 (E): C 177.840 177.840 177.407 0.433 RESID 34 (E): CA 55.170 55.170 56.110 -0.940 RESID 34 (E): CB 32.660 32.660 30.979 1.681 RESID 34 (E): H 8.740 8.740 8.421 0.319 RESID 35 (G): N 108.650 108.650 108.910 -0.260 RESID 35 (G): C 173.960 173.960 174.501 -0.541 RESID 35 (G): CA 46.080 46.080 46.072 0.008 RESID 35 (G): H 8.530 8.530 7.805 0.725 RESID 36 (I): N 119.880 119.880 117.429 2.451 RESID 36 (I): HA 4.445 4.445 4.448 -0.003 RESID 36 (I): C 173.590 173.590 174.617 -1.027 RESID 36 (I): CA 57.750 57.750 57.597 0.153 RESID 36 (I): CB 40.580 40.580 38.339 2.241 RESID 36 (I): H 6.150 6.150 7.501 -1.351 RESID 37 (P): HA 4.634 4.634 4.764 -0.130 RESID 37 (P): C 176.940 176.940 176.332 0.608 RESID 37 (P): CA 61.660 61.660 61.490 0.170 RESID 37 (P): CB 31.850 31.850 31.301 0.549 RESID 38 (P): HA 4.117 4.117 4.241 -0.124 RESID 38 (P): C 178.320 178.320 178.429 -0.109 RESID 38 (P): CA 66.260 66.260 65.358 0.902 RESID 38 (P): CB 32.890 32.890 31.786 1.104 RESID 39 (D): N 113.380 113.380 116.030 -2.650 RESID 39 (D): HA 4.430 4.430 4.349 0.081 RESID 39 (D): C 177.090 177.090 177.293 -0.203 RESID 39 (D): CA 55.640 55.640 57.051 -1.411 RESID 39 (D): CB 39.540 39.540 39.879 -0.339 RESID 39 (D): H 8.550 8.550 8.793 -0.243 RESID 40 (Q): N 116.780 116.780 115.791 0.989 RESID 40 (Q): HA 4.464 4.464 4.425 0.039 RESID 40 (Q): C 175.380 175.380 174.985 0.395 RESID 40 (Q): CA 55.640 55.640 55.535 0.105 RESID 40 (Q): CB 30.140 30.140 30.258 -0.118 RESID 40 (Q): H 7.820 7.820 7.572 0.248 RESID 41 (Q): N 117.720 117.720 119.746 -2.026 RESID 41 (Q): HA 4.244 4.244 4.795 -0.551 RESID 41 (Q): C 176.300 176.300 174.936 1.364 RESID 41 (Q): CA 56.470 56.470 55.611 0.860 RESID 41 (Q): CB 31.650 31.650 30.322 1.328 RESID 41 (Q): H 7.480 7.480 7.492 -0.012 RESID 42 (R): N 122.680 122.680 124.812 -2.132 RESID 42 (R): HA 4.500 4.500 4.651 -0.151 RESID 42 (R): C 174.050 174.050 174.126 -0.076 RESID 42 (R): CA 55.050 55.050 55.202 -0.152 RESID 42 (R): CB 31.750 31.750 32.679 -0.929 RESID 42 (R): H 8.530 8.530 8.098 0.432 RESID 43 (L): N 124.040 124.040 127.394 -3.354 RESID 43 (L): C 175.290 175.290 175.609 -0.319 RESID 43 (L): CA 52.980 52.980 54.316 -1.336 RESID 43 (L): CB 45.790 45.790 44.277 1.513 RESID 43 (L): H 8.820 8.820 8.735 0.085 RESID 44 (I): N 121.920 121.920 122.499 -0.579 RESID 44 (I): HA 4.992 4.992 5.268 -0.276 RESID 44 (I): C 176.060 176.060 174.367 1.693 RESID 44 (I): CA 58.980 58.980 59.971 -0.991 RESID 44 (I): CB 41.420 41.420 42.348 -0.928 RESID 44 (I): H 9.030 9.030 8.752 0.278 RESID 45 (F): N 125.390 125.390 125.770 -0.380 RESID 45 (F): HA 5.045 5.045 4.994 0.051 RESID 45 (F): C 174.470 174.470 174.323 0.147 RESID 45 (F): CA 57.020 57.020 57.127 -0.107 RESID 45 (F): CB 43.760 43.760 43.088 0.672 RESID 45 (F): H 8.830 8.830 9.247 -0.417 RESID 46 (A): N 132.200 132.200 130.141 2.059 RESID 46 (A): HA 3.690 3.690 3.683 0.007 RESID 46 (A): C 177.290 177.290 177.907 -0.617 RESID 46 (A): CA 52.540 52.540 52.249 0.291 RESID 46 (A): CB 16.570 16.570 16.628 -0.058 RESID 46 (A): H 8.810 8.810 8.522 0.288 RESID 47 (G): N 102.340 102.340 104.765 -2.425 RESID 47 (G): C 173.810 173.810 174.091 -0.281 RESID 47 (G): CA 45.350 45.350 45.085 0.265 RESID 47 (G): H 8.130 8.130 8.399 -0.269 RESID 48 (K): N 121.570 121.570 120.191 1.379 RESID 48 (K): HA 4.622 4.622 4.666 -0.044 RESID 48 (K): C 174.700 174.700 175.536 -0.836 RESID 48 (K): CA 54.550 54.550 53.914 0.636 RESID 48 (K): CB 34.530 34.530 34.707 -0.177 RESID 48 (K): H 7.980 7.980 8.020 -0.040 RESID 49 (Q): N 122.410 122.410 124.500 -2.090 RESID 49 (Q): HA 4.560 4.560 4.409 0.151 RESID 49 (Q): C 175.670 175.670 175.207 0.463 RESID 49 (Q): CA 55.740 55.740 56.956 -1.216 RESID 49 (Q): CB 29.000 29.000 29.114 -0.114 RESID 49 (Q): H 8.600 8.600 8.655 -0.055 RESID 50 (L): N 125.520 125.520 127.611 -2.091 RESID 50 (L): HA 4.090 4.090 4.520 -0.430 RESID 50 (L): C 176.660 176.660 175.307 1.353 RESID 50 (L): CA 54.240 54.240 53.859 0.381 RESID 50 (L): CB 41.570 41.570 43.363 -1.793 RESID 50 (L): H 8.530 8.530 8.563 -0.033 RESID 51 (E): N 122.940 122.940 121.542 1.398 RESID 51 (E): HA 4.488 4.488 4.694 -0.206 RESID 51 (E): C 175.870 175.870 176.068 -0.198 RESID 51 (E): CA 55.960 55.960 54.919 1.040 RESID 51 (E): CB 31.570 31.570 32.169 -0.599 RESID 51 (E): H 8.400 8.400 8.991 -0.591 RESID 52 (D): N 120.030 120.030 122.372 -2.342 RESID 52 (D): HA 4.359 4.359 4.589 -0.230 RESID 52 (D): C 177.330 177.330 178.123 -0.793 RESID 52 (D): CA 56.960 56.960 57.203 -0.243 RESID 52 (D): CB 40.850 40.850 41.090 -0.240 RESID 52 (D): H 8.160 8.160 8.888 -0.728 RESID 53 (G): N 106.660 106.660 108.092 -1.432 RESID 53 (G): C 174.870 174.870 174.357 0.513 RESID 53 (G): CA 45.170 45.170 45.104 0.066 RESID 53 (G): H 9.390 9.390 8.592 0.798 RESID 54 (R): N 119.050 119.050 121.426 -2.376 RESID 54 (R): HA 4.695 4.695 4.501 0.194 RESID 54 (R): C 175.350 175.350 175.450 -0.100 RESID 54 (R): CA 54.390 54.390 54.952 -0.562 RESID 54 (R): CB 32.650 32.650 31.262 1.388 RESID 54 (R): H 7.460 7.460 7.581 -0.121 RESID 55 (T): N 108.400 108.400 112.479 -4.079 RESID 55 (T): HA 5.240 5.240 5.022 0.218 RESID 55 (T): C 176.560 176.560 176.231 0.329 RESID 55 (T): CA 59.690 59.690 60.146 -0.456 RESID 55 (T): CB 72.260 72.260 71.493 0.767 RESID 55 (T): H 8.730 8.730 8.883 -0.153 RESID 56 (L): N 117.920 117.920 121.815 -3.895 RESID 56 (L): HA 4.060 4.060 3.867 0.193 RESID 56 (L): C 180.810 180.810 178.755 2.055 RESID 56 (L): CA 58.710 58.710 58.532 0.178 RESID 56 (L): CB 40.370 40.370 41.271 -0.901 RESID 56 (L): H 8.140 8.140 8.289 -0.149 RESID 57 (S): N 113.330 113.330 114.770 -1.440 RESID 57 (S): HA 4.370 4.370 4.235 0.135 RESID 57 (S): C 178.310 178.310 176.885 1.425 RESID 57 (S): CA 61.080 61.080 61.889 -0.809 RESID 57 (S): CB 62.530 62.530 62.696 -0.166 RESID 57 (S): H 8.470 8.470 8.031 0.439 RESID 58 (D): N 124.190 124.190 123.614 0.576 RESID 58 (D): HA 4.296 4.296 4.206 0.090 RESID 58 (D): C 177.400 177.400 177.747 -0.347 RESID 58 (D): CA 57.180 57.180 57.109 0.070 RESID 58 (D): CB 40.100 40.100 40.418 -0.318 RESID 58 (D): H 7.930 7.930 7.719 0.211 RESID 59 (Y): N 115.510 115.510 114.891 0.619 RESID 59 (Y): HA 4.670 4.670 4.652 0.018 RESID 59 (Y): C 174.700 174.700 174.951 -0.251 RESID 59 (Y): CA 58.250 58.250 57.473 0.777 RESID 59 (Y): CB 40.070 40.070 37.640 2.430 RESID 59 (Y): H 7.250 7.250 7.417 -0.167 RESID 60 (N): N 115.900 115.900 113.908 1.992 RESID 60 (N): HA 4.355 4.355 4.297 0.058 RESID 60 (N): C 174.340 174.340 174.480 -0.140 RESID 60 (N): CA 54.120 54.120 54.135 -0.015 RESID 60 (N): CB 37.410 37.410 37.719 -0.309 RESID 60 (N): H 8.150 8.150 7.651 0.499 RESID 61 (I): N 118.600 118.600 120.149 -1.549 RESID 61 (I): HA 3.393 3.393 3.560 -0.167 RESID 61 (I): C 174.610 174.610 175.631 -1.021 RESID 61 (I): CA 62.420 62.420 60.652 1.768 RESID 61 (I): CB 36.740 36.740 36.004 0.736 RESID 61 (I): H 7.250 7.250 8.025 -0.775 RESID 62 (Q): N 124.740 124.740 125.757 -1.017 RESID 62 (Q): HA 4.506 4.506 4.552 -0.046 RESID 62 (Q): C 175.970 175.970 175.871 0.099 RESID 62 (Q): CA 53.660 53.660 53.941 -0.281 RESID 62 (Q): CB 31.650 31.650 30.851 0.799 RESID 62 (Q): H 7.610 7.610 7.869 -0.259 RESID 63 (K): N 120.300 120.300 120.677 -0.377 RESID 63 (K): HA 4.001 4.001 4.127 -0.126 RESID 63 (K): C 175.810 175.810 177.439 -1.629 RESID 63 (K): CA 57.790 57.790 57.194 0.596 RESID 63 (K): CB 32.650 32.650 32.349 0.301 RESID 63 (K): H 8.490 8.490 8.599 -0.109 RESID 64 (E): N 113.950 113.950 118.937 -4.987 RESID 64 (E): HA 3.465 3.465 3.181 0.284 RESID 64 (E): C 175.250 175.250 175.825 -0.575 RESID 64 (E): CA 57.890 57.890 58.181 -0.291 RESID 64 (E): CB 25.900 25.900 28.718 -2.818 RESID 64 (E): H 9.280 9.280 8.936 0.344 RESID 65 (S): N 114.730 114.730 115.383 -0.653 RESID 65 (S): HA 4.640 4.640 4.426 0.214 RESID 65 (S): C 172.160 172.160 174.777 -2.617 RESID 65 (S): CA 60.890 60.890 60.062 0.828 RESID 65 (S): CB 64.910 64.910 63.816 1.094 RESID 65 (S): H 7.670 7.670 7.543 0.127 RESID 66 (T): N 117.110 117.110 121.544 -4.434 RESID 66 (T): HA 5.270 5.270 4.894 0.376 RESID 66 (T): C 173.950 173.950 174.574 -0.624 RESID 66 (T): CA 62.340 62.340 63.521 -1.181 RESID 66 (T): CB 70.080 70.080 69.496 0.584 RESID 66 (T): H 8.730 8.730 8.602 0.128 RESID 67 (L): N 127.110 127.110 127.108 0.002 RESID 67 (L): HA 5.060 5.060 4.909 0.151 RESID 67 (L): C 175.770 175.770 175.250 0.520 RESID 67 (L): CA 53.900 53.900 53.592 0.308 RESID 67 (L): CB 44.260 44.260 45.506 -1.246 RESID 67 (L): H 9.410 9.410 8.910 0.500 RESID 68 (H): N 118.380 118.380 123.447 -5.067 RESID 68 (H): HA 5.240 5.240 5.171 0.069 RESID 68 (H): C 173.150 173.150 173.886 -0.736 RESID 68 (H): CA 55.000 55.000 54.388 0.612 RESID 68 (H): CB 30.530 30.530 31.190 -0.660 RESID 68 (H): H 9.230 9.230 9.025 0.205 RESID 69 (L): N 124.460 124.460 130.546 -6.086 RESID 69 (L): HA 5.190 5.190 4.815 0.375 RESID 69 (L): C 175.270 175.270 174.377 0.893 RESID 69 (L): CA 53.890 53.890 53.645 0.245 RESID 69 (L): CB 44.380 44.380 44.267 0.113 RESID 69 (L): H 8.340 8.340 8.241 0.099 RESID 70 (V): N 126.940 126.940 122.573 4.367 RESID 70 (V): HA 4.350 4.350 4.548 -0.198 RESID 70 (V): C 174.000 174.000 173.615 0.385 RESID 70 (V): CA 60.800 60.800 59.605 1.195 RESID 70 (V): CB 34.910 34.910 35.145 -0.235 RESID 70 (V): H 9.200 9.200 8.349 0.851 RESID 71 (L): N 123.130 123.130 124.058 -0.928 RESID 71 (L): HA 5.060 5.060 4.536 0.524 RESID 71 (L): C 177.830 177.830 177.005 0.825 RESID 71 (L): CA 53.940 53.940 54.711 -0.771 RESID 71 (L): CB 42.850 42.850 43.198 -0.348 RESID 71 (L): H 8.120 8.120 8.553 -0.433 RESID 72 (R): N 123.490 123.490 125.581 -2.091 RESID 72 (R): HA 4.301 4.301 4.532 -0.231 RESID 72 (R): C 175.350 175.350 175.653 -0.303 RESID 72 (R): CA 55.610 55.610 54.877 0.733 RESID 72 (R): CB 31.350 31.350 29.506 1.844 RESID 72 (R): H 8.580 8.580 8.188 0.392 N HA C CA CB H RESID 3 (I): -0.737 0.031 -1.240 0.024 0.800 0.589 RESID 4 (F): -1.514 0.475 0.417 -0.033 -0.191 0.677 RESID 5 (V): -1.180 -0.096 -0.074 -0.578 0.560 0.447 RESID 6 (K): -1.146 0.140 0.128 -0.557 0.829 -0.238 RESID 7 (T): -3.630 0.507 0.690 -1.136 0.828 -0.352 RESID 8 (L): -2.983 0.205 1.676 0.419 0.036 0.495 RESID 9 (T): -2.081 0.065 -0.121 -0.363 0.010 -0.041 RESID 10 (G): -1.771 ----- -0.265 0.629 ----- -0.357 RESID 11 (K): -0.575 0.172 0.310 -0.687 -0.068 -0.401 RESID 12 (T): 2.354 -0.123 0.366 1.099 -0.272 0.292 RESID 13 (I): -2.193 0.068 -0.554 0.666 2.372 0.516 RESID 14 (T): -3.087 0.291 -0.206 -0.889 0.078 0.271 RESID 15 (L): -2.956 0.060 -1.005 -0.639 0.842 0.234 RESID 16 (E): 0.184 0.307 -0.343 -0.594 -1.195 -0.433 RESID 17 (V): -3.457 -0.089 -1.017 -0.427 0.915 0.185 RESID 18 (E): 0.932 0.228 0.951 -0.452 -2.306 0.576 RESID 19 (P): ----- -0.160 -1.795 0.732 0.319 ----- RESID 20 (S): -7.250 0.056 -0.130 -1.074 0.364 -1.112 RESID 21 (D): -1.480 0.009 0.443 0.452 -1.081 0.253 RESID 22 (T): -2.671 0.010 1.094 -0.513 -0.441 -0.158 RESID 23 (I): 0.157 -0.139 1.328 0.733 -2.170 -0.532 RESID 24 (E): 1.143 0.056 -0.007 0.500 -1.095 1.401 RESID 25 (N): 2.974 0.007 0.575 -0.072 0.199 0.382 RESID 26 (V): 1.824 -0.224 0.055 1.436 -0.122 0.452 RESID 27 (K): -0.511 0.611 1.484 -0.529 1.754 0.944 RESID 28 (A): 1.639 -0.186 0.830 0.688 -0.814 0.342 RESID 29 (K): 0.517 0.194 1.219 0.262 0.880 0.059 RESID 30 (I): 1.226 -0.126 1.005 1.095 -0.927 0.063 RESID 31 (Q): 2.740 -0.045 0.309 0.854 -0.582 0.282 RESID 32 (D): 0.696 -0.032 -0.535 0.461 -0.207 0.166 RESID 33 (K): -2.509 -0.104 -0.587 0.703 0.637 -0.329 RESID 34 (E): -2.787 0.178 0.433 -0.940 1.681 0.319 RESID 35 (G): -0.260 ----- -0.541 0.008 ----- 0.725 RESID 36 (I): 2.451 -0.003 -1.027 0.153 2.241 -1.351 RESID 37 (P): ----- -0.130 0.608 0.170 0.549 ----- RESID 38 (P): ----- -0.124 -0.109 0.902 1.104 ----- RESID 39 (D): -2.650 0.081 -0.203 -1.411 -0.339 -0.243 RESID 40 (Q): 0.989 0.039 0.395 0.105 -0.118 0.248 RESID 41 (Q): -2.026 -0.551 1.364 0.860 1.328 -0.012 RESID 42 (R): -2.132 -0.151 -0.076 -0.152 -0.929 0.432 RESID 43 (L): -3.354 ----- -0.319 -1.336 1.513 0.085 RESID 44 (I): -0.579 -0.276 1.693 -0.991 -0.928 0.278 RESID 45 (F): -0.380 0.051 0.147 -0.107 0.672 -0.417 RESID 46 (A): 2.059 0.007 -0.617 0.291 -0.058 0.288 RESID 47 (G): -2.425 ----- -0.281 0.265 ----- -0.269 RESID 48 (K): 1.379 -0.044 -0.836 0.636 -0.177 -0.040 RESID 49 (Q): -2.090 0.151 0.463 -1.216 -0.114 -0.055 RESID 50 (L): -2.091 -0.430 1.353 0.381 -1.793 -0.033 RESID 51 (E): 1.398 -0.206 -0.198 1.040 -0.599 -0.591 RESID 52 (D): -2.342 -0.230 -0.793 -0.243 -0.240 -0.728 RESID 53 (G): -1.432 ----- 0.513 0.066 ----- 0.798 RESID 54 (R): -2.376 0.194 -0.100 -0.562 1.388 -0.121 RESID 55 (T): -4.079 0.218 0.329 -0.456 0.767 -0.153 RESID 56 (L): -3.895 0.193 2.055 0.178 -0.901 -0.149 RESID 57 (S): -1.440 0.135 1.425 -0.809 -0.166 0.439 RESID 58 (D): 0.576 0.090 -0.347 0.070 -0.318 0.211 RESID 59 (Y): 0.619 0.018 -0.251 0.777 2.430 -0.167 RESID 60 (N): 1.992 0.058 -0.140 -0.015 -0.309 0.499 RESID 61 (I): -1.549 -0.167 -1.021 1.768 0.736 -0.775 RESID 62 (Q): -1.017 -0.046 0.099 -0.281 0.799 -0.259 RESID 63 (K): -0.377 -0.126 -1.629 0.596 0.301 -0.109 RESID 64 (E): -4.987 0.284 -0.575 -0.291 -2.818 0.344 RESID 65 (S): -0.653 0.214 -2.617 0.828 1.094 0.127 RESID 66 (T): -4.434 0.376 -0.624 -1.181 0.584 0.128 RESID 67 (L): 0.002 0.151 0.520 0.308 -1.246 0.500 RESID 68 (H): -5.067 0.069 -0.736 0.612 -0.660 0.205 RESID 69 (L): -6.086 0.375 0.893 0.245 0.113 0.099 RESID 70 (V): 4.367 -0.198 0.385 1.195 -0.235 0.851 RESID 71 (L): -0.928 0.524 0.825 -0.771 -0.348 -0.433 RESID 72 (R): -2.091 -0.231 -0.303 0.733 1.844 0.392 DATA CS_STAT_INFO N RMS: 2.514 ppm Count: 68 Average Difference: 1.037 +/- 2.307 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 74 Average Difference: -0.065 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 71 Average Difference: -0.074 +/- 0.868 ppm DATA CS_STAT_INFO CA RMS: 0.720 ppm Count: 71 Average Difference: -0.042 +/- 0.724 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 67 Average Difference: -0.114 +/- 1.066 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 68 Average Difference: -0.088 +/- 0.472 ppm ############################################################################ For conformer 43: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 118.155 5.065 RESID 2 (Q): HA 5.249 5.249 5.143 0.106 RESID 2 (Q): C 175.920 175.920 174.108 1.812 RESID 2 (Q): CA 55.080 55.080 54.980 0.100 RESID 2 (Q): CB 30.760 30.760 33.155 -2.395 RESID 2 (Q): H 8.900 8.900 8.532 0.368 RESID 3 (I): N 115.340 115.340 116.462 -1.122 RESID 3 (I): HA 4.213 4.213 4.784 -0.571 RESID 3 (I): C 172.450 172.450 173.566 -1.116 RESID 3 (I): CA 59.570 59.570 58.871 0.699 RESID 3 (I): CB 42.210 42.210 41.242 0.968 RESID 3 (I): H 8.320 8.320 7.864 0.456 RESID 4 (F): N 118.110 118.110 120.190 -2.080 RESID 4 (F): HA 5.630 5.630 5.630 0.000 RESID 4 (F): C 175.320 175.320 175.478 -0.158 RESID 4 (F): CA 55.210 55.210 55.541 -0.331 RESID 4 (F): CB 41.480 41.480 41.831 -0.351 RESID 4 (F): H 8.610 8.610 8.629 -0.019 RESID 5 (V): N 121.000 121.000 120.291 0.709 RESID 5 (V): HA 4.725 4.725 4.830 -0.105 RESID 5 (V): C 174.870 174.870 174.671 0.199 RESID 5 (V): CA 60.620 60.620 60.955 -0.335 RESID 5 (V): CB 34.230 34.230 35.124 -0.894 RESID 5 (V): H 9.300 9.300 8.638 0.662 RESID 6 (K): N 127.520 127.520 126.118 1.402 RESID 6 (K): HA 5.367 5.367 5.097 0.270 RESID 6 (K): C 177.140 177.140 176.408 0.732 RESID 6 (K): CA 54.520 54.520 54.422 0.098 RESID 6 (K): CB 35.050 35.050 34.562 0.487 RESID 6 (K): H 8.820 8.820 8.700 0.120 RESID 7 (T): N 115.400 115.400 114.793 0.607 RESID 7 (T): HA 4.970 4.970 4.132 0.838 RESID 7 (T): C 176.910 176.910 175.539 1.371 RESID 7 (T): CA 60.470 60.470 62.086 -1.616 RESID 7 (T): CB 70.630 70.630 69.399 1.231 RESID 7 (T): H 8.730 8.730 7.925 0.805 RESID 8 (L): N 121.330 121.330 120.105 1.225 RESID 8 (L): HA 4.310 4.310 4.510 -0.200 RESID 8 (L): C 178.800 178.800 177.823 0.977 RESID 8 (L): CA 57.580 57.580 56.712 0.868 RESID 8 (L): CB 41.970 41.970 42.248 -0.278 RESID 8 (L): H 9.100 9.100 8.707 0.393 RESID 9 (T): N 105.590 105.590 109.755 -4.165 RESID 9 (T): HA 4.428 4.428 4.378 0.050 RESID 9 (T): C 175.520 175.520 175.801 -0.281 RESID 9 (T): CA 61.400 61.400 62.005 -0.605 RESID 9 (T): CB 69.140 69.140 69.633 -0.493 RESID 9 (T): H 7.630 7.630 7.678 -0.048 RESID 10 (G): N 108.890 108.890 110.842 -1.952 RESID 10 (G): C 174.070 174.070 173.628 0.442 RESID 10 (G): CA 45.460 45.460 44.684 0.776 RESID 10 (G): H 7.810 7.810 7.917 -0.107 RESID 11 (K): N 121.600 121.600 122.899 -1.299 RESID 11 (K): HA 4.361 4.361 4.449 -0.088 RESID 11 (K): C 175.940 175.940 175.336 0.604 RESID 11 (K): CA 56.280 56.280 55.405 0.875 RESID 11 (K): CB 33.200 33.200 32.988 0.212 RESID 11 (K): H 7.280 7.280 7.947 -0.667 RESID 12 (T): N 120.440 120.440 122.288 -1.848 RESID 12 (T): HA 5.046 5.046 4.909 0.137 RESID 12 (T): C 174.320 174.320 174.471 -0.151 RESID 12 (T): CA 62.390 62.390 61.714 0.676 RESID 12 (T): CB 69.910 69.910 69.603 0.307 RESID 12 (T): H 8.650 8.650 8.342 0.308 RESID 13 (I): N 127.110 127.110 123.589 3.521 RESID 13 (I): HA 4.544 4.544 4.757 -0.213 RESID 13 (I): C 175.220 175.220 173.853 1.367 RESID 13 (I): CA 59.980 59.980 58.809 1.171 RESID 13 (I): CB 40.950 40.950 41.154 -0.204 RESID 13 (I): H 9.450 9.450 8.999 0.451 RESID 14 (T): N 121.520 121.520 117.658 3.862 RESID 14 (T): HA 4.964 4.964 5.224 -0.260 RESID 14 (T): C 173.790 173.790 173.636 0.154 RESID 14 (T): CA 61.940 61.940 61.426 0.514 RESID 14 (T): CB 69.650 69.650 70.343 -0.693 RESID 14 (T): H 8.710 8.710 8.280 0.430 RESID 15 (L): N 124.800 124.800 124.562 0.238 RESID 15 (L): HA 4.780 4.780 4.732 0.048 RESID 15 (L): C 174.670 174.670 174.980 -0.310 RESID 15 (L): CA 52.830 52.830 53.597 -0.767 RESID 15 (L): CB 47.070 47.070 44.307 2.763 RESID 15 (L): H 8.710 8.710 8.326 0.384 RESID 16 (E): N 122.160 122.160 124.649 -2.489 RESID 16 (E): HA 4.917 4.917 4.557 0.360 RESID 16 (E): C 175.860 175.860 176.071 -0.211 RESID 16 (E): CA 54.820 54.820 54.565 0.255 RESID 16 (E): CB 29.450 29.450 29.158 0.292 RESID 16 (E): H 8.140 8.140 8.626 -0.486 RESID 17 (V): N 117.210 117.210 118.690 -1.480 RESID 17 (V): HA 4.714 4.714 5.002 -0.288 RESID 17 (V): C 174.160 174.160 175.022 -0.862 RESID 17 (V): CA 58.430 58.430 58.882 -0.452 RESID 17 (V): CB 36.400 36.400 35.248 1.152 RESID 17 (V): H 8.900 8.900 8.609 0.291 RESID 18 (E): N 118.990 118.990 124.180 -5.190 RESID 18 (E): HA 5.079 5.079 4.854 0.225 RESID 18 (E): C 176.160 176.160 175.435 0.725 RESID 18 (E): CA 52.720 52.720 51.966 0.754 RESID 18 (E): CB 30.310 30.310 32.089 -1.779 RESID 18 (E): H 8.640 8.640 8.536 0.104 RESID 19 (P): HA 4.141 4.141 4.250 -0.109 RESID 19 (P): C 175.310 175.310 177.652 -2.342 RESID 19 (P): CA 65.470 65.470 65.080 0.390 RESID 19 (P): CB 31.950 31.950 31.944 0.006 RESID 20 (S): N 103.400 103.400 111.036 -7.636 RESID 20 (S): HA 4.370 4.370 4.162 0.208 RESID 20 (S): C 174.660 174.660 174.251 0.409 RESID 20 (S): CA 57.400 57.400 59.953 -2.553 RESID 20 (S): CB 63.370 63.370 62.879 0.491 RESID 20 (S): H 7.040 7.040 8.255 -1.215 RESID 21 (D): N 123.480 123.480 122.855 0.625 RESID 21 (D): HA 4.695 4.695 4.581 0.114 RESID 21 (D): C 176.360 176.360 175.809 0.551 RESID 21 (D): CA 55.700 55.700 55.623 0.077 RESID 21 (D): CB 40.800 40.800 41.751 -0.951 RESID 21 (D): H 8.030 8.030 7.819 0.211 RESID 22 (T): N 108.800 108.800 112.730 -3.930 RESID 22 (T): HA 4.920 4.920 4.546 0.374 RESID 22 (T): C 176.750 176.750 176.198 0.552 RESID 22 (T): CA 59.690 59.690 61.742 -2.052 RESID 22 (T): CB 71.200 71.200 70.051 1.149 RESID 22 (T): H 7.900 7.900 8.436 -0.536 RESID 23 (I): N 121.190 121.190 122.473 -1.283 RESID 23 (I): HA 3.657 3.657 3.738 -0.081 RESID 23 (I): C 179.040 179.040 177.921 1.119 RESID 23 (I): CA 62.260 62.260 63.327 -1.067 RESID 23 (I): CB 34.350 34.350 36.342 -1.992 RESID 23 (I): H 8.560 8.560 9.079 -0.519 RESID 24 (E): N 120.830 120.830 119.565 1.265 RESID 24 (E): HA 3.917 3.917 3.975 -0.058 RESID 24 (E): C 178.640 178.640 178.667 -0.027 RESID 24 (E): CA 60.220 60.220 59.660 0.560 RESID 24 (E): CB 28.280 28.280 29.335 -1.055 RESID 24 (E): H 9.760 9.760 8.350 1.410 RESID 25 (N): N 120.570 120.570 117.428 3.142 RESID 25 (N): HA 4.525 4.525 4.552 -0.027 RESID 25 (N): C 178.380 178.380 177.824 0.556 RESID 25 (N): CA 56.060 56.060 55.629 0.431 RESID 25 (N): CB 38.450 38.450 38.128 0.322 RESID 25 (N): H 7.920 7.920 7.515 0.405 RESID 26 (V): N 121.710 121.710 118.799 2.911 RESID 26 (V): HA 3.397 3.397 3.586 -0.189 RESID 26 (V): C 177.950 177.950 177.710 0.240 RESID 26 (V): CA 67.660 67.660 66.657 1.003 RESID 26 (V): CB 30.840 30.840 31.039 -0.199 RESID 26 (V): H 8.070 8.070 8.237 -0.167 RESID 27 (K): N 118.860 118.860 118.591 0.269 RESID 27 (K): HA 4.580 4.580 4.230 0.350 RESID 27 (K): C 180.550 180.550 178.951 1.599 RESID 27 (K): CA 59.250 59.250 58.951 0.299 RESID 27 (K): CB 33.730 33.730 32.000 1.730 RESID 27 (K): H 8.560 8.560 7.375 1.185 RESID 28 (A): N 123.440 123.440 122.734 0.706 RESID 28 (A): HA 4.160 4.160 3.983 0.177 RESID 28 (A): C 180.300 180.300 178.942 1.358 RESID 28 (A): CA 55.370 55.370 55.617 -0.247 RESID 28 (A): CB 17.710 17.710 18.374 -0.664 RESID 28 (A): H 8.060 8.060 7.870 0.190 RESID 29 (K): N 119.940 119.940 117.992 1.948 RESID 29 (K): HA 4.207 4.207 4.157 0.050 RESID 29 (K): C 180.320 180.320 179.233 1.087 RESID 29 (K): CA 59.650 59.650 58.534 1.116 RESID 29 (K): CB 33.290 33.290 32.523 0.767 RESID 29 (K): H 7.850 7.850 7.492 0.358 RESID 30 (I): N 121.080 121.080 121.560 -0.480 RESID 30 (I): HA 3.507 3.507 3.522 -0.015 RESID 30 (I): C 178.310 178.310 177.396 0.914 RESID 30 (I): CA 66.150 66.150 65.341 0.809 RESID 30 (I): CB 36.800 36.800 37.309 -0.509 RESID 30 (I): H 8.280 8.280 7.733 0.547 RESID 31 (Q): N 123.490 123.490 120.138 3.352 RESID 31 (Q): HA 3.829 3.829 4.128 -0.299 RESID 31 (Q): C 178.890 178.890 178.779 0.111 RESID 31 (Q): CA 60.000 60.000 59.106 0.894 RESID 31 (Q): CB 27.720 27.720 28.310 -0.590 RESID 31 (Q): H 8.580 8.580 8.162 0.418 RESID 32 (D): N 119.360 119.360 119.238 0.122 RESID 32 (D): HA 4.354 4.354 4.399 -0.045 RESID 32 (D): C 177.250 177.250 177.748 -0.498 RESID 32 (D): CA 57.190 57.190 56.810 0.380 RESID 32 (D): CB 40.580 40.580 40.913 -0.333 RESID 32 (D): H 8.010 8.010 8.238 -0.228 RESID 33 (K): N 115.130 115.130 117.311 -2.181 RESID 33 (K): HA 4.337 4.337 4.328 0.009 RESID 33 (K): C 177.870 177.870 178.054 -0.184 RESID 33 (K): CA 58.050 58.050 57.775 0.275 RESID 33 (K): CB 34.170 34.170 33.771 0.399 RESID 33 (K): H 7.430 7.430 7.465 -0.035 RESID 34 (E): N 113.870 113.870 115.517 -1.647 RESID 34 (E): HA 4.625 4.625 4.319 0.306 RESID 34 (E): C 177.840 177.840 177.433 0.407 RESID 34 (E): CA 55.170 55.170 56.877 -1.707 RESID 34 (E): CB 32.660 32.660 30.633 2.027 RESID 34 (E): H 8.740 8.740 8.408 0.332 RESID 35 (G): N 108.650 108.650 107.676 0.974 RESID 35 (G): C 173.960 173.960 174.263 -0.303 RESID 35 (G): CA 46.080 46.080 45.523 0.557 RESID 35 (G): H 8.530 8.530 7.804 0.726 RESID 36 (I): N 119.880 119.880 121.054 -1.174 RESID 36 (I): HA 4.445 4.445 4.495 -0.050 RESID 36 (I): C 173.590 173.590 174.155 -0.565 RESID 36 (I): CA 57.750 57.750 57.600 0.150 RESID 36 (I): CB 40.580 40.580 38.901 1.679 RESID 36 (I): H 6.150 6.150 7.641 -1.491 RESID 37 (P): HA 4.634 4.634 4.823 -0.189 RESID 37 (P): C 176.940 176.940 176.225 0.715 RESID 37 (P): CA 61.660 61.660 61.306 0.354 RESID 37 (P): CB 31.850 31.850 31.245 0.605 RESID 38 (P): HA 4.117 4.117 4.184 -0.067 RESID 38 (P): C 178.320 178.320 178.123 0.197 RESID 38 (P): CA 66.260 66.260 65.898 0.362 RESID 38 (P): CB 32.890 32.890 31.877 1.013 RESID 39 (D): N 113.380 113.380 113.813 -0.433 RESID 39 (D): HA 4.430 4.430 4.601 -0.171 RESID 39 (D): C 177.090 177.090 178.156 -1.066 RESID 39 (D): CA 55.640 55.640 54.785 0.855 RESID 39 (D): CB 39.540 39.540 39.675 -0.135 RESID 39 (D): H 8.550 8.550 8.632 -0.082 RESID 40 (Q): N 116.780 116.780 120.262 -3.482 RESID 40 (Q): HA 4.464 4.464 4.378 0.086 RESID 40 (Q): C 175.380 175.380 175.937 -0.557 RESID 40 (Q): CA 55.640 55.640 56.617 -0.977 RESID 40 (Q): CB 30.140 30.140 29.818 0.322 RESID 40 (Q): H 7.820 7.820 7.860 -0.040 RESID 41 (Q): N 117.720 117.720 118.959 -1.239 RESID 41 (Q): HA 4.244 4.244 4.403 -0.159 RESID 41 (Q): C 176.300 176.300 175.777 0.523 RESID 41 (Q): CA 56.470 56.470 56.162 0.308 RESID 41 (Q): CB 31.650 31.650 29.678 1.972 RESID 41 (Q): H 7.480 7.480 7.636 -0.156 RESID 42 (R): N 122.680 122.680 121.147 1.533 RESID 42 (R): HA 4.500 4.500 4.691 -0.191 RESID 42 (R): C 174.050 174.050 175.067 -1.017 RESID 42 (R): CA 55.050 55.050 54.834 0.216 RESID 42 (R): CB 31.750 31.750 33.197 -1.447 RESID 42 (R): H 8.530 8.530 8.041 0.489 RESID 43 (L): N 124.040 124.040 124.216 -0.176 RESID 43 (L): C 175.290 175.290 175.983 -0.693 RESID 43 (L): CA 52.980 52.980 54.319 -1.339 RESID 43 (L): CB 45.790 45.790 43.506 2.284 RESID 43 (L): H 8.820 8.820 8.471 0.349 RESID 44 (I): N 121.920 121.920 121.643 0.277 RESID 44 (I): HA 4.992 4.992 4.806 0.186 RESID 44 (I): C 176.060 176.060 174.442 1.618 RESID 44 (I): CA 58.980 58.980 60.448 -1.468 RESID 44 (I): CB 41.420 41.420 41.899 -0.479 RESID 44 (I): H 9.030 9.030 9.023 0.007 RESID 45 (F): N 125.390 125.390 126.645 -1.255 RESID 45 (F): HA 5.045 5.045 5.014 0.031 RESID 45 (F): C 174.470 174.470 174.350 0.120 RESID 45 (F): CA 57.020 57.020 56.418 0.602 RESID 45 (F): CB 43.760 43.760 42.957 0.803 RESID 45 (F): H 8.830 8.830 9.136 -0.306 RESID 46 (A): N 132.200 132.200 129.646 2.554 RESID 46 (A): HA 3.690 3.690 3.642 0.048 RESID 46 (A): C 177.290 177.290 177.825 -0.535 RESID 46 (A): CA 52.540 52.540 52.386 0.154 RESID 46 (A): CB 16.570 16.570 16.413 0.157 RESID 46 (A): H 8.810 8.810 8.722 0.088 RESID 47 (G): N 102.340 102.340 104.773 -2.433 RESID 47 (G): C 173.810 173.810 174.366 -0.556 RESID 47 (G): CA 45.350 45.350 45.398 -0.048 RESID 47 (G): H 8.130 8.130 8.589 -0.459 RESID 48 (K): N 121.570 121.570 120.398 1.172 RESID 48 (K): HA 4.622 4.622 4.462 0.160 RESID 48 (K): C 174.700 174.700 175.284 -0.584 RESID 48 (K): CA 54.550 54.550 54.867 -0.317 RESID 48 (K): CB 34.530 34.530 33.983 0.547 RESID 48 (K): H 7.980 7.980 7.667 0.313 RESID 49 (Q): N 122.410 122.410 125.009 -2.599 RESID 49 (Q): HA 4.560 4.560 4.154 0.406 RESID 49 (Q): C 175.670 175.670 175.307 0.363 RESID 49 (Q): CA 55.740 55.740 56.282 -0.542 RESID 49 (Q): CB 29.000 29.000 29.181 -0.181 RESID 49 (Q): H 8.600 8.600 8.577 0.023 RESID 50 (L): N 125.520 125.520 127.744 -2.224 RESID 50 (L): HA 4.090 4.090 4.215 -0.125 RESID 50 (L): C 176.660 176.660 176.535 0.125 RESID 50 (L): CA 54.240 54.240 54.712 -0.472 RESID 50 (L): CB 41.570 41.570 42.301 -0.731 RESID 50 (L): H 8.530 8.530 8.719 -0.189 RESID 51 (E): N 122.940 122.940 123.601 -0.661 RESID 51 (E): HA 4.488 4.488 4.426 0.062 RESID 51 (E): C 175.870 175.870 176.899 -1.029 RESID 51 (E): CA 55.960 55.960 55.875 0.085 RESID 51 (E): CB 31.570 31.570 31.232 0.338 RESID 51 (E): H 8.400 8.400 8.652 -0.252 RESID 52 (D): N 120.030 120.030 126.936 -6.906 RESID 52 (D): HA 4.359 4.359 4.606 -0.247 RESID 52 (D): C 177.330 177.330 176.372 0.958 RESID 52 (D): CA 56.960 56.960 55.896 1.064 RESID 52 (D): CB 40.850 40.850 41.053 -0.203 RESID 52 (D): H 8.160 8.160 8.845 -0.685 RESID 53 (G): N 106.660 106.660 105.451 1.209 RESID 53 (G): C 174.870 174.870 174.015 0.855 RESID 53 (G): CA 45.170 45.170 44.645 0.525 RESID 53 (G): H 9.390 9.390 8.448 0.942 RESID 54 (R): N 119.050 119.050 120.713 -1.663 RESID 54 (R): HA 4.695 4.695 4.598 0.097 RESID 54 (R): C 175.350 175.350 175.444 -0.094 RESID 54 (R): CA 54.390 54.390 54.567 -0.177 RESID 54 (R): CB 32.650 32.650 32.941 -0.291 RESID 54 (R): H 7.460 7.460 7.501 -0.041 RESID 55 (T): N 108.400 108.400 112.055 -3.655 RESID 55 (T): HA 5.240 5.240 4.743 0.497 RESID 55 (T): C 176.560 176.560 176.285 0.275 RESID 55 (T): CA 59.690 59.690 60.971 -1.282 RESID 55 (T): CB 72.260 72.260 70.396 1.864 RESID 55 (T): H 8.730 8.730 8.638 0.092 RESID 56 (L): N 117.920 117.920 120.252 -2.332 RESID 56 (L): HA 4.060 4.060 4.043 0.017 RESID 56 (L): C 180.810 180.810 178.730 2.080 RESID 56 (L): CA 58.710 58.710 57.998 0.712 RESID 56 (L): CB 40.370 40.370 41.337 -0.966 RESID 56 (L): H 8.140 8.140 8.221 -0.081 RESID 57 (S): N 113.330 113.330 116.370 -3.040 RESID 57 (S): HA 4.370 4.370 4.131 0.239 RESID 57 (S): C 178.310 178.310 176.866 1.444 RESID 57 (S): CA 61.080 61.080 62.218 -1.138 RESID 57 (S): CB 62.530 62.530 62.731 -0.201 RESID 57 (S): H 8.470 8.470 7.956 0.514 RESID 58 (D): N 124.190 124.190 121.707 2.483 RESID 58 (D): HA 4.296 4.296 4.327 -0.031 RESID 58 (D): C 177.400 177.400 176.719 0.681 RESID 58 (D): CA 57.180 57.180 56.891 0.289 RESID 58 (D): CB 40.100 40.100 40.444 -0.345 RESID 58 (D): H 7.930 7.930 7.954 -0.024 RESID 59 (Y): N 115.510 115.510 114.032 1.478 RESID 59 (Y): HA 4.670 4.670 4.645 0.025 RESID 59 (Y): C 174.700 174.700 175.323 -0.623 RESID 59 (Y): CA 58.250 58.250 57.337 0.912 RESID 59 (Y): CB 40.070 40.070 39.054 1.016 RESID 59 (Y): H 7.250 7.250 7.238 0.012 RESID 60 (N): N 115.900 115.900 117.357 -1.457 RESID 60 (N): HA 4.355 4.355 4.376 -0.021 RESID 60 (N): C 174.340 174.340 174.435 -0.095 RESID 60 (N): CA 54.120 54.120 54.418 -0.298 RESID 60 (N): CB 37.410 37.410 37.579 -0.169 RESID 60 (N): H 8.150 8.150 7.967 0.183 RESID 61 (I): N 118.600 118.600 119.754 -1.154 RESID 61 (I): HA 3.393 3.393 3.798 -0.405 RESID 61 (I): C 174.610 174.610 175.232 -0.622 RESID 61 (I): CA 62.420 62.420 61.913 0.507 RESID 61 (I): CB 36.740 36.740 37.626 -0.886 RESID 61 (I): H 7.250 7.250 7.882 -0.632 RESID 62 (Q): N 124.740 124.740 126.348 -1.608 RESID 62 (Q): HA 4.506 4.506 4.713 -0.207 RESID 62 (Q): C 175.970 175.970 175.498 0.472 RESID 62 (Q): CA 53.660 53.660 53.697 -0.037 RESID 62 (Q): CB 31.650 31.650 30.930 0.720 RESID 62 (Q): H 7.610 7.610 7.963 -0.353 RESID 63 (K): N 120.300 120.300 119.380 0.920 RESID 63 (K): HA 4.001 4.001 4.119 -0.118 RESID 63 (K): C 175.810 175.810 176.628 -0.818 RESID 63 (K): CA 57.790 57.790 57.058 0.732 RESID 63 (K): CB 32.650 32.650 32.194 0.457 RESID 63 (K): H 8.490 8.490 8.318 0.172 RESID 64 (E): N 113.950 113.950 117.954 -4.004 RESID 64 (E): HA 3.465 3.465 3.661 -0.196 RESID 64 (E): C 175.250 175.250 175.628 -0.378 RESID 64 (E): CA 57.890 57.890 57.705 0.185 RESID 64 (E): CB 25.900 25.900 27.776 -1.876 RESID 64 (E): H 9.280 9.280 8.523 0.757 RESID 65 (S): N 114.730 114.730 113.804 0.926 RESID 65 (S): HA 4.640 4.640 4.504 0.136 RESID 65 (S): C 172.160 172.160 174.004 -1.844 RESID 65 (S): CA 60.890 60.890 60.286 0.604 RESID 65 (S): CB 64.910 64.910 64.029 0.881 RESID 65 (S): H 7.670 7.670 7.585 0.085 RESID 66 (T): N 117.110 117.110 118.887 -1.777 RESID 66 (T): HA 5.270 5.270 5.123 0.147 RESID 66 (T): C 173.950 173.950 173.870 0.080 RESID 66 (T): CA 62.340 62.340 62.324 0.016 RESID 66 (T): CB 70.080 70.080 69.876 0.203 RESID 66 (T): H 8.730 8.730 8.407 0.323 RESID 67 (L): N 127.110 127.110 127.010 0.100 RESID 67 (L): HA 5.060 5.060 5.186 -0.126 RESID 67 (L): C 175.770 175.770 175.699 0.071 RESID 67 (L): CA 53.900 53.900 53.751 0.149 RESID 67 (L): CB 44.260 44.260 44.751 -0.491 RESID 67 (L): H 9.410 9.410 9.000 0.410 RESID 68 (H): N 118.380 118.380 120.382 -2.002 RESID 68 (H): HA 5.240 5.240 5.475 -0.235 RESID 68 (H): C 173.150 173.150 174.055 -0.905 RESID 68 (H): CA 55.000 55.000 54.564 0.436 RESID 68 (H): CB 30.530 30.530 33.338 -2.808 RESID 68 (H): H 9.230 9.230 9.008 0.222 RESID 69 (L): N 124.460 124.460 121.554 2.906 RESID 69 (L): HA 5.190 5.190 5.235 -0.045 RESID 69 (L): C 175.270 175.270 174.206 1.064 RESID 69 (L): CA 53.890 53.890 54.388 -0.498 RESID 69 (L): CB 44.380 44.380 45.497 -1.117 RESID 69 (L): H 8.340 8.340 7.121 1.219 RESID 70 (V): N 126.940 126.940 119.623 7.317 RESID 70 (V): HA 4.350 4.350 4.610 -0.260 RESID 70 (V): C 174.000 174.000 173.995 0.005 RESID 70 (V): CA 60.800 60.800 60.017 0.783 RESID 70 (V): CB 34.910 34.910 34.777 0.133 RESID 70 (V): H 9.200 9.200 7.963 1.237 RESID 71 (L): N 123.130 123.130 120.329 2.801 RESID 71 (L): HA 5.060 5.060 4.725 0.335 RESID 71 (L): C 177.830 177.830 177.227 0.603 RESID 71 (L): CA 53.940 53.940 53.100 0.840 RESID 71 (L): CB 42.850 42.850 43.248 -0.398 RESID 71 (L): H 8.120 8.120 8.125 -0.005 RESID 72 (R): N 123.490 123.490 123.291 0.199 RESID 72 (R): HA 4.301 4.301 4.272 0.029 RESID 72 (R): C 175.350 175.350 175.780 -0.430 RESID 72 (R): CA 55.610 55.610 56.103 -0.493 RESID 72 (R): CB 31.350 31.350 30.148 1.202 RESID 72 (R): H 8.580 8.580 8.056 0.524 N HA C CA CB H RESID 3 (I): -1.122 -0.571 -1.116 0.699 0.968 0.456 RESID 4 (F): -2.080 0.000 -0.158 -0.331 -0.351 -0.019 RESID 5 (V): 0.709 -0.105 0.199 -0.335 -0.894 0.662 RESID 6 (K): 1.402 0.270 0.732 0.098 0.487 0.120 RESID 7 (T): 0.607 0.838 1.371 -1.616 1.231 0.805 RESID 8 (L): 1.225 -0.200 0.977 0.868 -0.278 0.393 RESID 9 (T): -4.165 0.050 -0.281 -0.605 -0.493 -0.048 RESID 10 (G): -1.952 ----- 0.442 0.776 ----- -0.107 RESID 11 (K): -1.299 -0.088 0.604 0.875 0.212 -0.667 RESID 12 (T): -1.848 0.137 -0.151 0.676 0.307 0.308 RESID 13 (I): 3.521 -0.213 1.367 1.171 -0.204 0.451 RESID 14 (T): 3.862 -0.260 0.154 0.514 -0.693 0.430 RESID 15 (L): 0.238 0.048 -0.310 -0.767 2.763 0.384 RESID 16 (E): -2.489 0.360 -0.211 0.255 0.292 -0.486 RESID 17 (V): -1.480 -0.288 -0.862 -0.452 1.152 0.291 RESID 18 (E): -5.190 0.225 0.725 0.754 -1.779 0.104 RESID 19 (P): ----- -0.109 -2.342 0.390 0.006 ----- RESID 20 (S): -7.636 0.208 0.409 -2.553 0.491 -1.215 RESID 21 (D): 0.625 0.114 0.551 0.077 -0.951 0.211 RESID 22 (T): -3.930 0.374 0.552 -2.052 1.149 -0.536 RESID 23 (I): -1.283 -0.081 1.119 -1.067 -1.992 -0.519 RESID 24 (E): 1.265 -0.058 -0.027 0.560 -1.055 1.410 RESID 25 (N): 3.142 -0.027 0.556 0.431 0.322 0.405 RESID 26 (V): 2.911 -0.189 0.240 1.003 -0.199 -0.167 RESID 27 (K): 0.269 0.350 1.599 0.299 1.730 1.185 RESID 28 (A): 0.706 0.177 1.358 -0.247 -0.664 0.190 RESID 29 (K): 1.948 0.050 1.087 1.116 0.767 0.358 RESID 30 (I): -0.480 -0.015 0.914 0.809 -0.509 0.547 RESID 31 (Q): 3.352 -0.299 0.111 0.894 -0.590 0.418 RESID 32 (D): 0.122 -0.045 -0.498 0.380 -0.333 -0.228 RESID 33 (K): -2.181 0.009 -0.184 0.275 0.399 -0.035 RESID 34 (E): -1.647 0.306 0.407 -1.707 2.027 0.332 RESID 35 (G): 0.974 ----- -0.303 0.557 ----- 0.726 RESID 36 (I): -1.174 -0.050 -0.565 0.150 1.679 -1.491 RESID 37 (P): ----- -0.189 0.715 0.354 0.605 ----- RESID 38 (P): ----- -0.067 0.197 0.362 1.013 ----- RESID 39 (D): -0.433 -0.171 -1.066 0.855 -0.135 -0.082 RESID 40 (Q): -3.482 0.086 -0.557 -0.977 0.322 -0.040 RESID 41 (Q): -1.239 -0.159 0.523 0.308 1.972 -0.156 RESID 42 (R): 1.533 -0.191 -1.017 0.216 -1.447 0.489 RESID 43 (L): -0.176 ----- -0.693 -1.339 2.284 0.349 RESID 44 (I): 0.277 0.186 1.618 -1.468 -0.479 0.007 RESID 45 (F): -1.255 0.031 0.120 0.602 0.803 -0.306 RESID 46 (A): 2.554 0.048 -0.535 0.154 0.157 0.088 RESID 47 (G): -2.433 ----- -0.556 -0.048 ----- -0.459 RESID 48 (K): 1.172 0.160 -0.584 -0.317 0.547 0.313 RESID 49 (Q): -2.599 0.406 0.363 -0.542 -0.181 0.023 RESID 50 (L): -2.224 -0.125 0.125 -0.472 -0.731 -0.189 RESID 51 (E): -0.661 0.062 -1.029 0.085 0.338 -0.252 RESID 52 (D): -6.906 -0.247 0.958 1.064 -0.203 -0.685 RESID 53 (G): 1.209 ----- 0.855 0.525 ----- 0.942 RESID 54 (R): -1.663 0.097 -0.094 -0.177 -0.291 -0.041 RESID 55 (T): -3.655 0.497 0.275 -1.282 1.864 0.092 RESID 56 (L): -2.332 0.017 2.080 0.712 -0.966 -0.081 RESID 57 (S): -3.040 0.239 1.444 -1.138 -0.201 0.514 RESID 58 (D): 2.483 -0.031 0.681 0.289 -0.345 -0.024 RESID 59 (Y): 1.478 0.025 -0.623 0.912 1.016 0.012 RESID 60 (N): -1.457 -0.021 -0.095 -0.298 -0.169 0.183 RESID 61 (I): -1.154 -0.405 -0.622 0.507 -0.886 -0.632 RESID 62 (Q): -1.608 -0.207 0.472 -0.037 0.720 -0.353 RESID 63 (K): 0.920 -0.118 -0.818 0.732 0.457 0.172 RESID 64 (E): -4.004 -0.196 -0.378 0.185 -1.876 0.757 RESID 65 (S): 0.926 0.136 -1.844 0.604 0.881 0.085 RESID 66 (T): -1.777 0.147 0.080 0.016 0.203 0.323 RESID 67 (L): 0.100 -0.126 0.071 0.149 -0.491 0.410 RESID 68 (H): -2.002 -0.235 -0.905 0.436 -2.808 0.222 RESID 69 (L): 2.906 -0.045 1.064 -0.498 -1.117 1.219 RESID 70 (V): 7.317 -0.260 0.005 0.783 0.133 1.237 RESID 71 (L): 2.801 0.335 0.603 0.840 -0.398 -0.005 RESID 72 (R): 0.199 0.029 -0.430 -0.493 1.202 0.524 DATA CS_STAT_INFO N RMS: 2.654 ppm Count: 68 Average Difference: 0.386 +/- 2.645 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 74 Average Difference: -0.036 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.856 ppm Count: 71 Average Difference: -0.150 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 0.799 ppm Count: 71 Average Difference: -0.051 +/- 0.803 ppm DATA CS_STAT_INFO CB RMS: 1.088 ppm Count: 67 Average Difference: -0.066 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 68 Average Difference: -0.142 +/- 0.521 ppm ############################################################################ For conformer 44: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.969 2.251 RESID 2 (Q): HA 5.249 5.249 5.161 0.088 RESID 2 (Q): C 175.920 175.920 174.997 0.923 RESID 2 (Q): CA 55.080 55.080 55.215 -0.135 RESID 2 (Q): CB 30.760 30.760 29.677 1.083 RESID 2 (Q): H 8.900 8.900 8.562 0.338 RESID 3 (I): N 115.340 115.340 114.399 0.941 RESID 3 (I): HA 4.213 4.213 4.038 0.175 RESID 3 (I): C 172.450 172.450 173.653 -1.203 RESID 3 (I): CA 59.570 59.570 60.053 -0.483 RESID 3 (I): CB 42.210 42.210 41.888 0.322 RESID 3 (I): H 8.320 8.320 8.037 0.283 RESID 4 (F): N 118.110 118.110 120.482 -2.372 RESID 4 (F): HA 5.630 5.630 5.114 0.516 RESID 4 (F): C 175.320 175.320 175.286 0.034 RESID 4 (F): CA 55.210 55.210 55.252 -0.042 RESID 4 (F): CB 41.480 41.480 41.745 -0.265 RESID 4 (F): H 8.610 8.610 8.702 -0.092 RESID 5 (V): N 121.000 121.000 123.136 -2.136 RESID 5 (V): HA 4.725 4.725 4.546 0.179 RESID 5 (V): C 174.870 174.870 174.827 0.043 RESID 5 (V): CA 60.620 60.620 61.980 -1.360 RESID 5 (V): CB 34.230 34.230 32.557 1.673 RESID 5 (V): H 9.300 9.300 8.606 0.694 RESID 6 (K): N 127.520 127.520 129.345 -1.825 RESID 6 (K): HA 5.367 5.367 4.985 0.382 RESID 6 (K): C 177.140 177.140 176.232 0.908 RESID 6 (K): CA 54.520 54.520 55.296 -0.776 RESID 6 (K): CB 35.050 35.050 34.749 0.301 RESID 6 (K): H 8.820 8.820 8.789 0.031 RESID 7 (T): N 115.400 115.400 118.196 -2.796 RESID 7 (T): HA 4.970 4.970 4.364 0.606 RESID 7 (T): C 176.910 176.910 176.430 0.480 RESID 7 (T): CA 60.470 60.470 60.683 -0.213 RESID 7 (T): CB 70.630 70.630 70.020 0.609 RESID 7 (T): H 8.730 8.730 8.847 -0.117 RESID 8 (L): N 121.330 121.330 120.172 1.158 RESID 8 (L): HA 4.310 4.310 4.268 0.042 RESID 8 (L): C 178.800 178.800 177.590 1.210 RESID 8 (L): CA 57.580 57.580 57.767 -0.187 RESID 8 (L): CB 41.970 41.970 41.736 0.234 RESID 8 (L): H 9.100 9.100 8.421 0.679 RESID 9 (T): N 105.590 105.590 107.708 -2.118 RESID 9 (T): HA 4.428 4.428 4.384 0.044 RESID 9 (T): C 175.520 175.520 175.921 -0.401 RESID 9 (T): CA 61.400 61.400 62.187 -0.787 RESID 9 (T): CB 69.140 69.140 69.534 -0.394 RESID 9 (T): H 7.630 7.630 7.712 -0.082 RESID 10 (G): N 108.890 108.890 110.912 -2.022 RESID 10 (G): C 174.070 174.070 174.076 -0.006 RESID 10 (G): CA 45.460 45.460 45.235 0.225 RESID 10 (G): H 7.810 7.810 7.727 0.083 RESID 11 (K): N 121.600 121.600 121.077 0.523 RESID 11 (K): HA 4.361 4.361 4.228 0.133 RESID 11 (K): C 175.940 175.940 175.783 0.157 RESID 11 (K): CA 56.280 56.280 56.810 -0.530 RESID 11 (K): CB 33.200 33.200 33.137 0.063 RESID 11 (K): H 7.280 7.280 7.672 -0.392 RESID 12 (T): N 120.440 120.440 122.551 -2.111 RESID 12 (T): HA 5.046 5.046 5.333 -0.287 RESID 12 (T): C 174.320 174.320 174.466 -0.146 RESID 12 (T): CA 62.390 62.390 61.190 1.200 RESID 12 (T): CB 69.910 69.910 70.050 -0.140 RESID 12 (T): H 8.650 8.650 8.403 0.247 RESID 13 (I): N 127.110 127.110 123.825 3.285 RESID 13 (I): HA 4.544 4.544 4.686 -0.142 RESID 13 (I): C 175.220 175.220 174.805 0.415 RESID 13 (I): CA 59.980 59.980 59.801 0.179 RESID 13 (I): CB 40.950 40.950 39.903 1.047 RESID 13 (I): H 9.450 9.450 8.962 0.488 RESID 14 (T): N 121.520 121.520 119.806 1.714 RESID 14 (T): HA 4.964 4.964 4.828 0.136 RESID 14 (T): C 173.790 173.790 173.218 0.572 RESID 14 (T): CA 61.940 61.940 62.437 -0.497 RESID 14 (T): CB 69.650 69.650 70.245 -0.595 RESID 14 (T): H 8.710 8.710 8.335 0.376 RESID 15 (L): N 124.800 124.800 126.286 -1.486 RESID 15 (L): HA 4.780 4.780 4.692 0.088 RESID 15 (L): C 174.670 174.670 174.915 -0.245 RESID 15 (L): CA 52.830 52.830 53.842 -1.012 RESID 15 (L): CB 47.070 47.070 45.927 1.143 RESID 15 (L): H 8.710 8.710 8.361 0.349 RESID 16 (E): N 122.160 122.160 125.600 -3.440 RESID 16 (E): HA 4.917 4.917 4.414 0.503 RESID 16 (E): C 175.860 175.860 175.852 0.008 RESID 16 (E): CA 54.820 54.820 55.735 -0.915 RESID 16 (E): CB 29.450 29.450 30.059 -0.609 RESID 16 (E): H 8.140 8.140 8.746 -0.606 RESID 17 (V): N 117.210 117.210 121.623 -4.413 RESID 17 (V): HA 4.714 4.714 4.917 -0.203 RESID 17 (V): C 174.160 174.160 175.687 -1.527 RESID 17 (V): CA 58.430 58.430 58.673 -0.243 RESID 17 (V): CB 36.400 36.400 34.711 1.689 RESID 17 (V): H 8.900 8.900 8.562 0.338 RESID 18 (E): N 118.990 118.990 117.045 1.945 RESID 18 (E): HA 5.079 5.079 4.792 0.287 RESID 18 (E): C 176.160 176.160 174.685 1.475 RESID 18 (E): CA 52.720 52.720 53.519 -0.798 RESID 18 (E): CB 30.310 30.310 32.184 -1.873 RESID 18 (E): H 8.640 8.640 7.958 0.682 RESID 19 (P): HA 4.141 4.141 4.497 -0.356 RESID 19 (P): C 175.310 175.310 177.154 -1.844 RESID 19 (P): CA 65.470 65.470 64.388 1.082 RESID 19 (P): CB 31.950 31.950 32.017 -0.067 RESID 20 (S): N 103.400 103.400 112.308 -8.908 RESID 20 (S): HA 4.370 4.370 4.445 -0.075 RESID 20 (S): C 174.660 174.660 174.441 0.219 RESID 20 (S): CA 57.400 57.400 58.544 -1.144 RESID 20 (S): CB 63.370 63.370 62.691 0.679 RESID 20 (S): H 7.040 7.040 7.954 -0.914 RESID 21 (D): N 123.480 123.480 123.364 0.116 RESID 21 (D): HA 4.695 4.695 4.720 -0.025 RESID 21 (D): C 176.360 176.360 175.777 0.583 RESID 21 (D): CA 55.700 55.700 55.140 0.560 RESID 21 (D): CB 40.800 40.800 41.611 -0.811 RESID 21 (D): H 8.030 8.030 7.589 0.441 RESID 22 (T): N 108.800 108.800 111.622 -2.822 RESID 22 (T): HA 4.920 4.920 4.583 0.337 RESID 22 (T): C 176.750 176.750 175.779 0.971 RESID 22 (T): CA 59.690 59.690 60.726 -1.036 RESID 22 (T): CB 71.200 71.200 71.149 0.051 RESID 22 (T): H 7.900 7.900 8.071 -0.171 RESID 23 (I): N 121.190 121.190 122.902 -1.712 RESID 23 (I): HA 3.657 3.657 3.720 -0.063 RESID 23 (I): C 179.040 179.040 177.751 1.289 RESID 23 (I): CA 62.260 62.260 62.099 0.161 RESID 23 (I): CB 34.350 34.350 36.213 -1.863 RESID 23 (I): H 8.560 8.560 8.473 0.087 RESID 24 (E): N 120.830 120.830 119.057 1.773 RESID 24 (E): HA 3.917 3.917 3.900 0.017 RESID 24 (E): C 178.640 178.640 178.664 -0.024 RESID 24 (E): CA 60.220 60.220 59.544 0.676 RESID 24 (E): CB 28.280 28.280 28.667 -0.387 RESID 24 (E): H 9.760 9.760 8.926 0.834 RESID 25 (N): N 120.570 120.570 118.736 1.834 RESID 25 (N): HA 4.525 4.525 4.605 -0.080 RESID 25 (N): C 178.380 178.380 177.824 0.556 RESID 25 (N): CA 56.060 56.060 55.520 0.540 RESID 25 (N): CB 38.450 38.450 38.321 0.129 RESID 25 (N): H 7.920 7.920 7.663 0.257 RESID 26 (V): N 121.710 121.710 121.072 0.638 RESID 26 (V): HA 3.397 3.397 3.515 -0.118 RESID 26 (V): C 177.950 177.950 177.935 0.015 RESID 26 (V): CA 67.660 67.660 67.022 0.638 RESID 26 (V): CB 30.840 30.840 31.480 -0.639 RESID 26 (V): H 8.070 8.070 7.690 0.380 RESID 27 (K): N 118.860 118.860 119.623 -0.763 RESID 27 (K): HA 4.580 4.580 4.159 0.421 RESID 27 (K): C 180.550 180.550 179.224 1.326 RESID 27 (K): CA 59.250 59.250 59.430 -0.180 RESID 27 (K): CB 33.730 33.730 32.322 1.408 RESID 27 (K): H 8.560 8.560 8.015 0.545 RESID 28 (A): N 123.440 123.440 121.765 1.675 RESID 28 (A): HA 4.160 4.160 4.041 0.119 RESID 28 (A): C 180.300 180.300 179.123 1.177 RESID 28 (A): CA 55.370 55.370 55.035 0.335 RESID 28 (A): CB 17.710 17.710 18.373 -0.663 RESID 28 (A): H 8.060 8.060 8.651 -0.591 RESID 29 (K): N 119.940 119.940 119.178 0.762 RESID 29 (K): HA 4.207 4.207 4.039 0.168 RESID 29 (K): C 180.320 180.320 179.036 1.284 RESID 29 (K): CA 59.650 59.650 59.202 0.449 RESID 29 (K): CB 33.290 33.290 32.305 0.985 RESID 29 (K): H 7.850 7.850 7.562 0.288 RESID 30 (I): N 121.080 121.080 120.176 0.904 RESID 30 (I): HA 3.507 3.507 3.706 -0.199 RESID 30 (I): C 178.310 178.310 177.436 0.874 RESID 30 (I): CA 66.150 66.150 65.090 1.060 RESID 30 (I): CB 36.800 36.800 37.670 -0.871 RESID 30 (I): H 8.280 8.280 7.964 0.316 RESID 31 (Q): N 123.490 123.490 121.021 2.469 RESID 31 (Q): HA 3.829 3.829 4.075 -0.246 RESID 31 (Q): C 178.890 178.890 178.434 0.456 RESID 31 (Q): CA 60.000 60.000 59.161 0.839 RESID 31 (Q): CB 27.720 27.720 28.527 -0.807 RESID 31 (Q): H 8.580 8.580 8.032 0.548 RESID 32 (D): N 119.360 119.360 119.782 -0.422 RESID 32 (D): HA 4.354 4.354 4.412 -0.058 RESID 32 (D): C 177.250 177.250 177.839 -0.589 RESID 32 (D): CA 57.190 57.190 56.693 0.497 RESID 32 (D): CB 40.580 40.580 40.828 -0.248 RESID 32 (D): H 8.010 8.010 7.815 0.195 RESID 33 (K): N 115.130 115.130 119.366 -4.236 RESID 33 (K): HA 4.337 4.337 4.136 0.201 RESID 33 (K): C 177.870 177.870 177.911 -0.041 RESID 33 (K): CA 58.050 58.050 58.549 -0.499 RESID 33 (K): CB 34.170 34.170 33.047 1.123 RESID 33 (K): H 7.430 7.430 7.568 -0.138 RESID 34 (E): N 113.870 113.870 114.123 -0.253 RESID 34 (E): HA 4.625 4.625 4.449 0.176 RESID 34 (E): C 177.840 177.840 176.617 1.223 RESID 34 (E): CA 55.170 55.170 55.601 -0.431 RESID 34 (E): CB 32.660 32.660 31.763 0.897 RESID 34 (E): H 8.740 8.740 8.056 0.684 RESID 35 (G): N 108.650 108.650 108.155 0.495 RESID 35 (G): C 173.960 173.960 174.940 -0.980 RESID 35 (G): CA 46.080 46.080 45.785 0.295 RESID 35 (G): H 8.530 8.530 7.887 0.643 RESID 36 (I): N 119.880 119.880 117.879 2.001 RESID 36 (I): HA 4.445 4.445 4.604 -0.159 RESID 36 (I): C 173.590 173.590 173.784 -0.194 RESID 36 (I): CA 57.750 57.750 57.984 -0.234 RESID 36 (I): CB 40.580 40.580 38.356 2.224 RESID 36 (I): H 6.150 6.150 7.443 -1.293 RESID 37 (P): HA 4.634 4.634 4.612 0.022 RESID 37 (P): C 176.940 176.940 176.252 0.688 RESID 37 (P): CA 61.660 61.660 61.842 -0.182 RESID 37 (P): CB 31.850 31.850 31.063 0.787 RESID 38 (P): HA 4.117 4.117 4.172 -0.055 RESID 38 (P): C 178.320 178.320 177.964 0.356 RESID 38 (P): CA 66.260 66.260 65.659 0.601 RESID 38 (P): CB 32.890 32.890 31.893 0.997 RESID 39 (D): N 113.380 113.380 116.327 -2.947 RESID 39 (D): HA 4.430 4.430 4.280 0.150 RESID 39 (D): C 177.090 177.090 177.399 -0.309 RESID 39 (D): CA 55.640 55.640 56.932 -1.292 RESID 39 (D): CB 39.540 39.540 40.615 -1.075 RESID 39 (D): H 8.550 8.550 8.599 -0.049 RESID 40 (Q): N 116.780 116.780 117.356 -0.576 RESID 40 (Q): HA 4.464 4.464 4.292 0.172 RESID 40 (Q): C 175.380 175.380 175.926 -0.546 RESID 40 (Q): CA 55.640 55.640 56.001 -0.361 RESID 40 (Q): CB 30.140 30.140 29.666 0.474 RESID 40 (Q): H 7.820 7.820 7.866 -0.046 RESID 41 (Q): N 117.720 117.720 120.254 -2.534 RESID 41 (Q): HA 4.244 4.244 4.322 -0.078 RESID 41 (Q): C 176.300 176.300 176.065 0.235 RESID 41 (Q): CA 56.470 56.470 56.366 0.104 RESID 41 (Q): CB 31.650 31.650 29.115 2.535 RESID 41 (Q): H 7.480 7.480 7.447 0.033 RESID 42 (R): N 122.680 122.680 127.686 -5.006 RESID 42 (R): HA 4.500 4.500 4.500 0.000 RESID 42 (R): C 174.050 174.050 174.781 -0.731 RESID 42 (R): CA 55.050 55.050 53.643 1.407 RESID 42 (R): CB 31.750 31.750 28.928 2.822 RESID 42 (R): H 8.530 8.530 8.507 0.023 RESID 43 (L): N 124.040 124.040 126.524 -2.484 RESID 43 (L): C 175.290 175.290 175.919 -0.629 RESID 43 (L): CA 52.980 52.980 54.620 -1.639 RESID 43 (L): CB 45.790 45.790 41.250 4.540 RESID 43 (L): H 8.820 8.820 7.851 0.969 RESID 44 (I): N 121.920 121.920 121.207 0.713 RESID 44 (I): HA 4.992 4.992 4.940 0.052 RESID 44 (I): C 176.060 176.060 174.054 2.006 RESID 44 (I): CA 58.980 58.980 59.393 -0.413 RESID 44 (I): CB 41.420 41.420 40.982 0.438 RESID 44 (I): H 9.030 9.030 8.057 0.973 RESID 45 (F): N 125.390 125.390 125.672 -0.282 RESID 45 (F): HA 5.045 5.045 5.037 0.008 RESID 45 (F): C 174.470 174.470 174.518 -0.048 RESID 45 (F): CA 57.020 57.020 56.876 0.144 RESID 45 (F): CB 43.760 43.760 43.141 0.619 RESID 45 (F): H 8.830 8.830 8.660 0.170 RESID 46 (A): N 132.200 132.200 130.161 2.039 RESID 46 (A): HA 3.690 3.690 3.559 0.131 RESID 46 (A): C 177.290 177.290 177.616 -0.326 RESID 46 (A): CA 52.540 52.540 52.546 -0.006 RESID 46 (A): CB 16.570 16.570 16.337 0.233 RESID 46 (A): H 8.810 8.810 8.729 0.081 RESID 47 (G): N 102.340 102.340 103.569 -1.229 RESID 47 (G): C 173.810 173.810 174.715 -0.905 RESID 47 (G): CA 45.350 45.350 45.762 -0.412 RESID 47 (G): H 8.130 8.130 8.550 -0.420 RESID 48 (K): N 121.570 121.570 122.111 -0.541 RESID 48 (K): HA 4.622 4.622 4.649 -0.027 RESID 48 (K): C 174.700 174.700 175.788 -1.088 RESID 48 (K): CA 54.550 54.550 53.806 0.744 RESID 48 (K): CB 34.530 34.530 33.140 1.390 RESID 48 (K): H 7.980 7.980 7.995 -0.015 RESID 49 (Q): N 122.410 122.410 125.096 -2.686 RESID 49 (Q): HA 4.560 4.560 4.178 0.382 RESID 49 (Q): C 175.670 175.670 176.323 -0.653 RESID 49 (Q): CA 55.740 55.740 56.676 -0.936 RESID 49 (Q): CB 29.000 29.000 29.340 -0.340 RESID 49 (Q): H 8.600 8.600 8.863 -0.263 RESID 50 (L): N 125.520 125.520 126.648 -1.128 RESID 50 (L): HA 4.090 4.090 3.505 0.585 RESID 50 (L): C 176.660 176.660 176.572 0.088 RESID 50 (L): CA 54.240 54.240 54.589 -0.348 RESID 50 (L): CB 41.570 41.570 42.221 -0.651 RESID 50 (L): H 8.530 8.530 8.188 0.342 RESID 51 (E): N 122.940 122.940 117.803 5.137 RESID 51 (E): HA 4.488 4.488 4.485 0.003 RESID 51 (E): C 175.870 175.870 175.614 0.256 RESID 51 (E): CA 55.960 55.960 55.766 0.194 RESID 51 (E): CB 31.570 31.570 32.461 -0.891 RESID 51 (E): H 8.400 8.400 8.219 0.181 RESID 52 (D): N 120.030 120.030 124.922 -4.892 RESID 52 (D): HA 4.359 4.359 4.468 -0.109 RESID 52 (D): C 177.330 177.330 177.623 -0.293 RESID 52 (D): CA 56.960 56.960 57.208 -0.248 RESID 52 (D): CB 40.850 40.850 40.933 -0.083 RESID 52 (D): H 8.160 8.160 8.850 -0.690 RESID 53 (G): N 106.660 106.660 105.274 1.386 RESID 53 (G): C 174.870 174.870 174.327 0.543 RESID 53 (G): CA 45.170 45.170 44.728 0.442 RESID 53 (G): H 9.390 9.390 8.178 1.212 RESID 54 (R): N 119.050 119.050 122.383 -3.333 RESID 54 (R): HA 4.695 4.695 4.453 0.242 RESID 54 (R): C 175.350 175.350 175.942 -0.592 RESID 54 (R): CA 54.390 54.390 55.708 -1.318 RESID 54 (R): CB 32.650 32.650 31.897 0.753 RESID 54 (R): H 7.460 7.460 7.753 -0.293 RESID 55 (T): N 108.400 108.400 115.672 -7.272 RESID 55 (T): HA 5.240 5.240 4.745 0.495 RESID 55 (T): C 176.560 176.560 176.270 0.290 RESID 55 (T): CA 59.690 59.690 61.171 -1.481 RESID 55 (T): CB 72.260 72.260 70.336 1.924 RESID 55 (T): H 8.730 8.730 8.346 0.384 RESID 56 (L): N 117.920 117.920 121.767 -3.847 RESID 56 (L): HA 4.060 4.060 3.855 0.205 RESID 56 (L): C 180.810 180.810 178.869 1.941 RESID 56 (L): CA 58.710 58.710 58.736 -0.026 RESID 56 (L): CB 40.370 40.370 41.161 -0.791 RESID 56 (L): H 8.140 8.140 8.057 0.083 RESID 57 (S): N 113.330 113.330 114.145 -0.815 RESID 57 (S): HA 4.370 4.370 4.113 0.257 RESID 57 (S): C 178.310 178.310 176.866 1.444 RESID 57 (S): CA 61.080 61.080 61.956 -0.876 RESID 57 (S): CB 62.530 62.530 62.422 0.108 RESID 57 (S): H 8.470 8.470 8.028 0.442 RESID 58 (D): N 124.190 124.190 122.116 2.074 RESID 58 (D): HA 4.296 4.296 4.451 -0.155 RESID 58 (D): C 177.400 177.400 177.958 -0.558 RESID 58 (D): CA 57.180 57.180 57.050 0.130 RESID 58 (D): CB 40.100 40.100 40.892 -0.792 RESID 58 (D): H 7.930 7.930 7.600 0.330 RESID 59 (Y): N 115.510 115.510 116.259 -0.749 RESID 59 (Y): HA 4.670 4.670 4.484 0.186 RESID 59 (Y): C 174.700 174.700 175.535 -0.835 RESID 59 (Y): CA 58.250 58.250 58.854 -0.604 RESID 59 (Y): CB 40.070 40.070 38.382 1.688 RESID 59 (Y): H 7.250 7.250 7.752 -0.502 RESID 60 (N): N 115.900 115.900 117.074 -1.174 RESID 60 (N): HA 4.355 4.355 4.494 -0.139 RESID 60 (N): C 174.340 174.340 174.598 -0.258 RESID 60 (N): CA 54.120 54.120 53.972 0.148 RESID 60 (N): CB 37.410 37.410 37.141 0.269 RESID 60 (N): H 8.150 8.150 7.721 0.429 RESID 61 (I): N 118.600 118.600 121.141 -2.541 RESID 61 (I): HA 3.393 3.393 3.844 -0.451 RESID 61 (I): C 174.610 174.610 175.088 -0.478 RESID 61 (I): CA 62.420 62.420 60.816 1.604 RESID 61 (I): CB 36.740 36.740 35.794 0.946 RESID 61 (I): H 7.250 7.250 8.303 -1.053 RESID 62 (Q): N 124.740 124.740 125.539 -0.799 RESID 62 (Q): HA 4.506 4.506 4.224 0.282 RESID 62 (Q): C 175.970 175.970 175.918 0.052 RESID 62 (Q): CA 53.660 53.660 55.147 -1.487 RESID 62 (Q): CB 31.650 31.650 29.320 2.330 RESID 62 (Q): H 7.610 7.610 7.862 -0.252 RESID 63 (K): N 120.300 120.300 119.032 1.268 RESID 63 (K): HA 4.001 4.001 3.924 0.077 RESID 63 (K): C 175.810 175.810 176.483 -0.673 RESID 63 (K): CA 57.790 57.790 57.793 -0.003 RESID 63 (K): CB 32.650 32.650 32.264 0.386 RESID 63 (K): H 8.490 8.490 8.331 0.159 RESID 64 (E): N 113.950 113.950 117.629 -3.679 RESID 64 (E): HA 3.465 3.465 3.443 0.022 RESID 64 (E): C 175.250 175.250 175.273 -0.023 RESID 64 (E): CA 57.890 57.890 57.737 0.153 RESID 64 (E): CB 25.900 25.900 28.915 -3.014 RESID 64 (E): H 9.280 9.280 8.940 0.340 RESID 65 (S): N 114.730 114.730 116.421 -1.691 RESID 65 (S): HA 4.640 4.640 4.436 0.204 RESID 65 (S): C 172.160 172.160 174.299 -2.139 RESID 65 (S): CA 60.890 60.890 59.980 0.910 RESID 65 (S): CB 64.910 64.910 63.690 1.220 RESID 65 (S): H 7.670 7.670 7.442 0.228 RESID 66 (T): N 117.110 117.110 122.384 -5.274 RESID 66 (T): HA 5.270 5.270 4.753 0.517 RESID 66 (T): C 173.950 173.950 174.726 -0.776 RESID 66 (T): CA 62.340 62.340 63.602 -1.262 RESID 66 (T): CB 70.080 70.080 69.363 0.717 RESID 66 (T): H 8.730 8.730 8.648 0.082 RESID 67 (L): N 127.110 127.110 127.808 -0.698 RESID 67 (L): HA 5.060 5.060 4.852 0.208 RESID 67 (L): C 175.770 175.770 175.352 0.418 RESID 67 (L): CA 53.900 53.900 54.436 -0.536 RESID 67 (L): CB 44.260 44.260 43.995 0.265 RESID 67 (L): H 9.410 9.410 9.166 0.244 RESID 68 (H): N 118.380 118.380 119.880 -1.500 RESID 68 (H): HA 5.240 5.240 5.371 -0.131 RESID 68 (H): C 173.150 173.150 173.981 -0.831 RESID 68 (H): CA 55.000 55.000 54.479 0.521 RESID 68 (H): CB 30.530 30.530 33.445 -2.915 RESID 68 (H): H 9.230 9.230 8.924 0.306 RESID 69 (L): N 124.460 124.460 123.466 0.994 RESID 69 (L): HA 5.190 5.190 4.619 0.571 RESID 69 (L): C 175.270 175.270 173.985 1.285 RESID 69 (L): CA 53.890 53.890 54.395 -0.505 RESID 69 (L): CB 44.380 44.380 45.572 -1.192 RESID 69 (L): H 8.340 8.340 7.327 1.013 RESID 70 (V): N 126.940 126.940 119.831 7.109 RESID 70 (V): HA 4.350 4.350 4.534 -0.184 RESID 70 (V): C 174.000 174.000 173.938 0.062 RESID 70 (V): CA 60.800 60.800 59.333 1.467 RESID 70 (V): CB 34.910 34.910 34.938 -0.028 RESID 70 (V): H 9.200 9.200 7.805 1.395 RESID 71 (L): N 123.130 123.130 120.821 2.309 RESID 71 (L): HA 5.060 5.060 4.869 0.191 RESID 71 (L): C 177.830 177.830 176.007 1.823 RESID 71 (L): CA 53.940 53.940 54.304 -0.364 RESID 71 (L): CB 42.850 42.850 44.321 -1.471 RESID 71 (L): H 8.120 8.120 8.213 -0.093 RESID 72 (R): N 123.490 123.490 126.189 -2.699 RESID 72 (R): HA 4.301 4.301 4.289 0.012 RESID 72 (R): C 175.350 175.350 175.347 0.003 RESID 72 (R): CA 55.610 55.610 56.053 -0.443 RESID 72 (R): CB 31.350 31.350 29.542 1.808 RESID 72 (R): H 8.580 8.580 8.280 0.300 N HA C CA CB H RESID 3 (I): 0.941 0.175 -1.203 -0.483 0.322 0.283 RESID 4 (F): -2.372 0.516 0.034 -0.042 -0.265 -0.092 RESID 5 (V): -2.136 0.179 0.043 -1.360 1.673 0.694 RESID 6 (K): -1.825 0.382 0.908 -0.776 0.301 0.031 RESID 7 (T): -2.796 0.606 0.480 -0.213 0.609 -0.117 RESID 8 (L): 1.158 0.042 1.210 -0.187 0.234 0.679 RESID 9 (T): -2.118 0.044 -0.401 -0.787 -0.394 -0.082 RESID 10 (G): -2.022 ----- -0.006 0.225 ----- 0.083 RESID 11 (K): 0.523 0.133 0.157 -0.530 0.063 -0.392 RESID 12 (T): -2.111 -0.287 -0.146 1.200 -0.140 0.247 RESID 13 (I): 3.285 -0.142 0.415 0.179 1.047 0.488 RESID 14 (T): 1.714 0.136 0.572 -0.497 -0.595 0.376 RESID 15 (L): -1.486 0.088 -0.245 -1.012 1.143 0.349 RESID 16 (E): -3.440 0.503 0.008 -0.915 -0.609 -0.606 RESID 17 (V): -4.413 -0.203 -1.527 -0.243 1.689 0.338 RESID 18 (E): 1.945 0.287 1.475 -0.798 -1.873 0.682 RESID 19 (P): ----- -0.356 -1.844 1.082 -0.067 ----- RESID 20 (S): -8.908 -0.075 0.219 -1.144 0.679 -0.914 RESID 21 (D): 0.116 -0.025 0.583 0.560 -0.811 0.441 RESID 22 (T): -2.822 0.337 0.971 -1.036 0.051 -0.171 RESID 23 (I): -1.712 -0.063 1.289 0.161 -1.863 0.087 RESID 24 (E): 1.773 0.017 -0.024 0.676 -0.387 0.834 RESID 25 (N): 1.834 -0.080 0.556 0.540 0.129 0.257 RESID 26 (V): 0.638 -0.118 0.015 0.638 -0.639 0.380 RESID 27 (K): -0.763 0.421 1.326 -0.180 1.408 0.545 RESID 28 (A): 1.675 0.119 1.177 0.335 -0.663 -0.591 RESID 29 (K): 0.762 0.168 1.284 0.449 0.985 0.288 RESID 30 (I): 0.904 -0.199 0.874 1.060 -0.871 0.316 RESID 31 (Q): 2.469 -0.246 0.456 0.839 -0.807 0.548 RESID 32 (D): -0.422 -0.058 -0.589 0.497 -0.248 0.195 RESID 33 (K): -4.236 0.201 -0.041 -0.499 1.123 -0.138 RESID 34 (E): -0.253 0.176 1.223 -0.431 0.897 0.684 RESID 35 (G): 0.495 ----- -0.980 0.295 ----- 0.643 RESID 36 (I): 2.001 -0.159 -0.194 -0.234 2.224 -1.293 RESID 37 (P): ----- 0.022 0.688 -0.182 0.787 ----- RESID 38 (P): ----- -0.055 0.356 0.601 0.997 ----- RESID 39 (D): -2.947 0.150 -0.309 -1.292 -1.075 -0.049 RESID 40 (Q): -0.576 0.172 -0.546 -0.361 0.474 -0.046 RESID 41 (Q): -2.534 -0.078 0.235 0.104 2.535 0.033 RESID 42 (R): -5.006 0.000 -0.731 1.407 2.822 0.023 RESID 43 (L): -2.484 ----- -0.629 -1.639 4.540 0.969 RESID 44 (I): 0.713 0.052 2.006 -0.413 0.438 0.973 RESID 45 (F): -0.282 0.008 -0.048 0.144 0.619 0.170 RESID 46 (A): 2.039 0.131 -0.326 -0.006 0.233 0.081 RESID 47 (G): -1.229 ----- -0.905 -0.412 ----- -0.420 RESID 48 (K): -0.541 -0.027 -1.088 0.744 1.390 -0.015 RESID 49 (Q): -2.686 0.382 -0.653 -0.936 -0.340 -0.263 RESID 50 (L): -1.128 0.585 0.088 -0.348 -0.651 0.342 RESID 51 (E): 5.137 0.003 0.256 0.194 -0.891 0.181 RESID 52 (D): -4.892 -0.109 -0.293 -0.248 -0.083 -0.690 RESID 53 (G): 1.386 ----- 0.543 0.442 ----- 1.212 RESID 54 (R): -3.333 0.242 -0.592 -1.318 0.753 -0.293 RESID 55 (T): -7.272 0.495 0.290 -1.481 1.924 0.384 RESID 56 (L): -3.847 0.205 1.941 -0.026 -0.791 0.083 RESID 57 (S): -0.815 0.257 1.444 -0.876 0.108 0.442 RESID 58 (D): 2.074 -0.155 -0.558 0.130 -0.792 0.330 RESID 59 (Y): -0.749 0.186 -0.835 -0.604 1.688 -0.502 RESID 60 (N): -1.174 -0.139 -0.258 0.148 0.269 0.429 RESID 61 (I): -2.541 -0.451 -0.478 1.604 0.946 -1.053 RESID 62 (Q): -0.799 0.282 0.052 -1.487 2.330 -0.252 RESID 63 (K): 1.268 0.077 -0.673 -0.003 0.386 0.159 RESID 64 (E): -3.679 0.022 -0.023 0.153 -3.014 0.340 RESID 65 (S): -1.691 0.204 -2.139 0.910 1.220 0.228 RESID 66 (T): -5.274 0.517 -0.776 -1.262 0.717 0.082 RESID 67 (L): -0.698 0.208 0.418 -0.536 0.265 0.244 RESID 68 (H): -1.500 -0.131 -0.831 0.521 -2.915 0.306 RESID 69 (L): 0.994 0.571 1.285 -0.505 -1.192 1.013 RESID 70 (V): 7.109 -0.184 0.062 1.467 -0.028 1.395 RESID 71 (L): 2.309 0.191 1.823 -0.364 -1.471 -0.093 RESID 72 (R): -2.699 0.012 0.003 -0.443 1.808 0.300 DATA CS_STAT_INFO N RMS: 2.826 ppm Count: 68 Average Difference: 0.834 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 74 Average Difference: -0.114 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.868 ppm Count: 71 Average Difference: -0.110 +/- 0.867 ppm DATA CS_STAT_INFO CA RMS: 0.758 ppm Count: 71 Average Difference: 0.126 +/- 0.752 ppm DATA CS_STAT_INFO CB RMS: 1.309 ppm Count: 67 Average Difference: -0.290 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 68 Average Difference: -0.168 +/- 0.496 ppm ############################################################################ For conformer 45: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.683 1.537 RESID 2 (Q): HA 5.249 5.249 5.302 -0.053 RESID 2 (Q): C 175.920 175.920 174.696 1.224 RESID 2 (Q): CA 55.080 55.080 54.766 0.315 RESID 2 (Q): CB 30.760 30.760 30.506 0.254 RESID 2 (Q): H 8.900 8.900 8.454 0.446 RESID 3 (I): N 115.340 115.340 117.488 -2.148 RESID 3 (I): HA 4.213 4.213 4.143 0.070 RESID 3 (I): C 172.450 172.450 172.845 -0.395 RESID 3 (I): CA 59.570 59.570 60.146 -0.576 RESID 3 (I): CB 42.210 42.210 41.929 0.281 RESID 3 (I): H 8.320 8.320 8.342 -0.022 RESID 4 (F): N 118.110 118.110 119.802 -1.692 RESID 4 (F): HA 5.630 5.630 5.685 -0.055 RESID 4 (F): C 175.320 175.320 174.887 0.433 RESID 4 (F): CA 55.210 55.210 55.167 0.043 RESID 4 (F): CB 41.480 41.480 41.918 -0.438 RESID 4 (F): H 8.610 8.610 8.256 0.354 RESID 5 (V): N 121.000 121.000 120.785 0.215 RESID 5 (V): HA 4.725 4.725 4.931 -0.206 RESID 5 (V): C 174.870 174.870 174.799 0.071 RESID 5 (V): CA 60.620 60.620 60.643 -0.023 RESID 5 (V): CB 34.230 34.230 35.048 -0.818 RESID 5 (V): H 9.300 9.300 8.806 0.494 RESID 6 (K): N 127.520 127.520 126.469 1.051 RESID 6 (K): HA 5.367 5.367 5.459 -0.092 RESID 6 (K): C 177.140 177.140 176.502 0.638 RESID 6 (K): CA 54.520 54.520 53.923 0.597 RESID 6 (K): CB 35.050 35.050 35.544 -0.494 RESID 6 (K): H 8.820 8.820 8.415 0.405 RESID 7 (T): N 115.400 115.400 114.127 1.273 RESID 7 (T): HA 4.970 4.970 4.609 0.361 RESID 7 (T): C 176.910 176.910 176.938 -0.028 RESID 7 (T): CA 60.470 60.470 60.944 -0.474 RESID 7 (T): CB 70.630 70.630 70.346 0.284 RESID 7 (T): H 8.730 8.730 7.969 0.761 RESID 8 (L): N 121.330 121.330 119.087 2.243 RESID 8 (L): HA 4.310 4.310 4.406 -0.096 RESID 8 (L): C 178.800 178.800 177.455 1.345 RESID 8 (L): CA 57.580 57.580 58.083 -0.503 RESID 8 (L): CB 41.970 41.970 41.640 0.330 RESID 8 (L): H 9.100 9.100 8.532 0.568 RESID 9 (T): N 105.590 105.590 106.978 -1.388 RESID 9 (T): HA 4.428 4.428 4.368 0.060 RESID 9 (T): C 175.520 175.520 175.559 -0.039 RESID 9 (T): CA 61.400 61.400 60.977 0.423 RESID 9 (T): CB 69.140 69.140 68.403 0.737 RESID 9 (T): H 7.630 7.630 7.479 0.151 RESID 10 (G): N 108.890 108.890 110.135 -1.245 RESID 10 (G): C 174.070 174.070 174.402 -0.332 RESID 10 (G): CA 45.460 45.460 44.995 0.465 RESID 10 (G): H 7.810 7.810 7.549 0.261 RESID 11 (K): N 121.600 121.600 121.211 0.389 RESID 11 (K): HA 4.361 4.361 4.444 -0.083 RESID 11 (K): C 175.940 175.940 175.850 0.090 RESID 11 (K): CA 56.280 56.280 56.053 0.227 RESID 11 (K): CB 33.200 33.200 33.241 -0.041 RESID 11 (K): H 7.280 7.280 7.774 -0.494 RESID 12 (T): N 120.440 120.440 121.206 -0.766 RESID 12 (T): HA 5.046 5.046 4.585 0.461 RESID 12 (T): C 174.320 174.320 174.677 -0.357 RESID 12 (T): CA 62.390 62.390 62.483 -0.093 RESID 12 (T): CB 69.910 69.910 68.971 0.939 RESID 12 (T): H 8.650 8.650 8.360 0.290 RESID 13 (I): N 127.110 127.110 129.007 -1.897 RESID 13 (I): HA 4.544 4.544 4.372 0.172 RESID 13 (I): C 175.220 175.220 175.986 -0.766 RESID 13 (I): CA 59.980 59.980 61.240 -1.260 RESID 13 (I): CB 40.950 40.950 39.242 1.708 RESID 13 (I): H 9.450 9.450 8.693 0.757 RESID 14 (T): N 121.520 121.520 123.176 -1.656 RESID 14 (T): HA 4.964 4.964 4.942 0.022 RESID 14 (T): C 173.790 173.790 173.915 -0.125 RESID 14 (T): CA 61.940 61.940 61.811 0.129 RESID 14 (T): CB 69.650 69.650 70.034 -0.384 RESID 14 (T): H 8.710 8.710 8.267 0.443 RESID 15 (L): N 124.800 124.800 126.471 -1.671 RESID 15 (L): HA 4.780 4.780 4.714 0.066 RESID 15 (L): C 174.670 174.670 175.471 -0.801 RESID 15 (L): CA 52.830 52.830 53.807 -0.977 RESID 15 (L): CB 47.070 47.070 45.996 1.074 RESID 15 (L): H 8.710 8.710 8.532 0.178 RESID 16 (E): N 122.160 122.160 124.574 -2.414 RESID 16 (E): HA 4.917 4.917 4.856 0.061 RESID 16 (E): C 175.860 175.860 175.562 0.298 RESID 16 (E): CA 54.820 54.820 55.819 -1.000 RESID 16 (E): CB 29.450 29.450 29.611 -0.161 RESID 16 (E): H 8.140 8.140 8.640 -0.500 RESID 17 (V): N 117.210 117.210 118.480 -1.270 RESID 17 (V): HA 4.714 4.714 4.519 0.195 RESID 17 (V): C 174.160 174.160 174.686 -0.526 RESID 17 (V): CA 58.430 58.430 58.988 -0.558 RESID 17 (V): CB 36.400 36.400 34.336 2.064 RESID 17 (V): H 8.900 8.900 8.662 0.238 RESID 18 (E): N 118.990 118.990 122.115 -3.125 RESID 18 (E): HA 5.079 5.079 4.808 0.271 RESID 18 (E): C 176.160 176.160 175.242 0.918 RESID 18 (E): CA 52.720 52.720 52.758 -0.038 RESID 18 (E): CB 30.310 30.310 30.037 0.273 RESID 18 (E): H 8.640 8.640 7.994 0.646 RESID 19 (P): HA 4.141 4.141 4.088 0.053 RESID 19 (P): C 175.310 175.310 177.908 -2.598 RESID 19 (P): CA 65.470 65.470 66.116 -0.646 RESID 19 (P): CB 31.950 31.950 31.906 0.044 RESID 20 (S): N 103.400 103.400 109.418 -6.018 RESID 20 (S): HA 4.370 4.370 4.315 0.055 RESID 20 (S): C 174.660 174.660 173.853 0.807 RESID 20 (S): CA 57.400 57.400 59.018 -1.618 RESID 20 (S): CB 63.370 63.370 62.763 0.607 RESID 20 (S): H 7.040 7.040 8.018 -0.978 RESID 21 (D): N 123.480 123.480 123.704 -0.224 RESID 21 (D): HA 4.695 4.695 4.653 0.042 RESID 21 (D): C 176.360 176.360 175.697 0.663 RESID 21 (D): CA 55.700 55.700 54.974 0.726 RESID 21 (D): CB 40.800 40.800 41.143 -0.343 RESID 21 (D): H 8.030 8.030 7.917 0.113 RESID 22 (T): N 108.800 108.800 114.057 -5.257 RESID 22 (T): HA 4.920 4.920 4.749 0.171 RESID 22 (T): C 176.750 176.750 176.024 0.726 RESID 22 (T): CA 59.690 59.690 61.367 -1.677 RESID 22 (T): CB 71.200 71.200 70.141 1.059 RESID 22 (T): H 7.900 7.900 8.321 -0.421 RESID 23 (I): N 121.190 121.190 122.484 -1.294 RESID 23 (I): HA 3.657 3.657 3.732 -0.075 RESID 23 (I): C 179.040 179.040 177.852 1.188 RESID 23 (I): CA 62.260 62.260 63.154 -0.894 RESID 23 (I): CB 34.350 34.350 36.330 -1.980 RESID 23 (I): H 8.560 8.560 8.759 -0.199 RESID 24 (E): N 120.830 120.830 119.022 1.808 RESID 24 (E): HA 3.917 3.917 3.932 -0.015 RESID 24 (E): C 178.640 178.640 178.673 -0.033 RESID 24 (E): CA 60.220 60.220 59.401 0.819 RESID 24 (E): CB 28.280 28.280 28.602 -0.322 RESID 24 (E): H 9.760 9.760 8.350 1.410 RESID 25 (N): N 120.570 120.570 118.751 1.819 RESID 25 (N): HA 4.525 4.525 4.499 0.026 RESID 25 (N): C 178.380 178.380 177.862 0.518 RESID 25 (N): CA 56.060 56.060 55.890 0.170 RESID 25 (N): CB 38.450 38.450 38.570 -0.120 RESID 25 (N): H 7.920 7.920 7.608 0.312 RESID 26 (V): N 121.710 121.710 119.565 2.145 RESID 26 (V): HA 3.397 3.397 3.536 -0.139 RESID 26 (V): C 177.950 177.950 177.975 -0.025 RESID 26 (V): CA 67.660 67.660 66.564 1.096 RESID 26 (V): CB 30.840 30.840 31.334 -0.494 RESID 26 (V): H 8.070 8.070 7.826 0.244 RESID 27 (K): N 118.860 118.860 119.327 -0.467 RESID 27 (K): HA 4.580 4.580 4.345 0.235 RESID 27 (K): C 180.550 180.550 179.102 1.448 RESID 27 (K): CA 59.250 59.250 59.254 -0.004 RESID 27 (K): CB 33.730 33.730 32.309 1.421 RESID 27 (K): H 8.560 8.560 7.790 0.770 RESID 28 (A): N 123.440 123.440 122.434 1.006 RESID 28 (A): HA 4.160 4.160 4.044 0.116 RESID 28 (A): C 180.300 180.300 178.922 1.378 RESID 28 (A): CA 55.370 55.370 55.291 0.079 RESID 28 (A): CB 17.710 17.710 18.394 -0.684 RESID 28 (A): H 8.060 8.060 8.360 -0.300 RESID 29 (K): N 119.940 119.940 120.019 -0.079 RESID 29 (K): HA 4.207 4.207 3.970 0.237 RESID 29 (K): C 180.320 180.320 178.922 1.398 RESID 29 (K): CA 59.650 59.650 59.558 0.092 RESID 29 (K): CB 33.290 33.290 32.289 1.001 RESID 29 (K): H 7.850 7.850 7.575 0.275 RESID 30 (I): N 121.080 121.080 119.732 1.348 RESID 30 (I): HA 3.507 3.507 3.546 -0.039 RESID 30 (I): C 178.310 178.310 177.626 0.684 RESID 30 (I): CA 66.150 66.150 65.566 0.584 RESID 30 (I): CB 36.800 36.800 37.256 -0.456 RESID 30 (I): H 8.280 8.280 8.377 -0.097 RESID 31 (Q): N 123.490 123.490 119.598 3.892 RESID 31 (Q): HA 3.829 3.829 3.931 -0.102 RESID 31 (Q): C 178.890 178.890 178.420 0.470 RESID 31 (Q): CA 60.000 60.000 59.225 0.775 RESID 31 (Q): CB 27.720 27.720 28.340 -0.620 RESID 31 (Q): H 8.580 8.580 7.966 0.614 RESID 32 (D): N 119.360 119.360 120.823 -1.463 RESID 32 (D): HA 4.354 4.354 4.367 -0.013 RESID 32 (D): C 177.250 177.250 178.186 -0.936 RESID 32 (D): CA 57.190 57.190 57.077 0.113 RESID 32 (D): CB 40.580 40.580 40.807 -0.227 RESID 32 (D): H 8.010 8.010 8.358 -0.348 RESID 33 (K): N 115.130 115.130 117.140 -2.010 RESID 33 (K): HA 4.337 4.337 4.232 0.105 RESID 33 (K): C 177.870 177.870 177.634 0.236 RESID 33 (K): CA 58.050 58.050 57.808 0.242 RESID 33 (K): CB 34.170 34.170 33.126 1.044 RESID 33 (K): H 7.430 7.430 8.110 -0.680 RESID 34 (E): N 113.870 113.870 113.509 0.361 RESID 34 (E): HA 4.625 4.625 4.468 0.157 RESID 34 (E): C 177.840 177.840 176.330 1.510 RESID 34 (E): CA 55.170 55.170 56.189 -1.019 RESID 34 (E): CB 32.660 32.660 32.512 0.148 RESID 34 (E): H 8.740 8.740 7.918 0.822 RESID 35 (G): N 108.650 108.650 109.646 -0.996 RESID 35 (G): C 173.960 173.960 174.581 -0.621 RESID 35 (G): CA 46.080 46.080 46.063 0.017 RESID 35 (G): H 8.530 8.530 8.207 0.323 RESID 36 (I): N 119.880 119.880 121.606 -1.726 RESID 36 (I): HA 4.445 4.445 4.263 0.182 RESID 36 (I): C 173.590 173.590 174.285 -0.695 RESID 36 (I): CA 57.750 57.750 58.343 -0.593 RESID 36 (I): CB 40.580 40.580 38.088 2.492 RESID 36 (I): H 6.150 6.150 7.697 -1.547 RESID 37 (P): HA 4.634 4.634 4.629 0.005 RESID 37 (P): C 176.940 176.940 175.989 0.951 RESID 37 (P): CA 61.660 61.660 61.181 0.479 RESID 37 (P): CB 31.850 31.850 31.370 0.480 RESID 38 (P): HA 4.117 4.117 4.299 -0.182 RESID 38 (P): C 178.320 178.320 177.392 0.928 RESID 38 (P): CA 66.260 66.260 64.972 1.288 RESID 38 (P): CB 32.890 32.890 31.974 0.916 RESID 39 (D): N 113.380 113.380 116.541 -3.161 RESID 39 (D): HA 4.430 4.430 4.350 0.080 RESID 39 (D): C 177.090 177.090 177.597 -0.507 RESID 39 (D): CA 55.640 55.640 56.640 -1.000 RESID 39 (D): CB 39.540 39.540 40.795 -1.255 RESID 39 (D): H 8.550 8.550 8.146 0.404 RESID 40 (Q): N 116.780 116.780 116.863 -0.083 RESID 40 (Q): HA 4.464 4.464 4.216 0.248 RESID 40 (Q): C 175.380 175.380 176.820 -1.440 RESID 40 (Q): CA 55.640 55.640 57.458 -1.818 RESID 40 (Q): CB 30.140 30.140 29.874 0.266 RESID 40 (Q): H 7.820 7.820 7.697 0.123 RESID 41 (Q): N 117.720 117.720 119.354 -1.634 RESID 41 (Q): HA 4.244 4.244 4.150 0.094 RESID 41 (Q): C 176.300 176.300 174.650 1.650 RESID 41 (Q): CA 56.470 56.470 56.694 -0.224 RESID 41 (Q): CB 31.650 31.650 28.167 3.483 RESID 41 (Q): H 7.480 7.480 7.338 0.142 RESID 42 (R): N 122.680 122.680 124.355 -1.675 RESID 42 (R): HA 4.500 4.500 4.586 -0.086 RESID 42 (R): C 174.050 174.050 174.671 -0.621 RESID 42 (R): CA 55.050 55.050 54.689 0.361 RESID 42 (R): CB 31.750 31.750 31.629 0.121 RESID 42 (R): H 8.530 8.530 8.604 -0.074 RESID 43 (L): N 124.040 124.040 125.835 -1.795 RESID 43 (L): C 175.290 175.290 176.199 -0.909 RESID 43 (L): CA 52.980 52.980 54.341 -1.361 RESID 43 (L): CB 45.790 45.790 43.167 2.623 RESID 43 (L): H 8.820 8.820 8.769 0.051 RESID 44 (I): N 121.920 121.920 121.864 0.056 RESID 44 (I): HA 4.992 4.992 5.090 -0.098 RESID 44 (I): C 176.060 176.060 174.656 1.404 RESID 44 (I): CA 58.980 58.980 60.096 -1.116 RESID 44 (I): CB 41.420 41.420 41.782 -0.362 RESID 44 (I): H 9.030 9.030 9.147 -0.117 RESID 45 (F): N 125.390 125.390 126.489 -1.099 RESID 45 (F): HA 5.045 5.045 4.888 0.157 RESID 45 (F): C 174.470 174.470 174.181 0.289 RESID 45 (F): CA 57.020 57.020 58.069 -1.049 RESID 45 (F): CB 43.760 43.760 42.600 1.160 RESID 45 (F): H 8.830 8.830 8.770 0.060 RESID 46 (A): N 132.200 132.200 129.293 2.907 RESID 46 (A): HA 3.690 3.690 3.641 0.049 RESID 46 (A): C 177.290 177.290 177.792 -0.502 RESID 46 (A): CA 52.540 52.540 52.662 -0.122 RESID 46 (A): CB 16.570 16.570 16.693 -0.123 RESID 46 (A): H 8.810 8.810 8.786 0.024 RESID 47 (G): N 102.340 102.340 104.017 -1.677 RESID 47 (G): C 173.810 173.810 174.175 -0.365 RESID 47 (G): CA 45.350 45.350 44.786 0.564 RESID 47 (G): H 8.130 8.130 8.512 -0.382 RESID 48 (K): N 121.570 121.570 120.648 0.922 RESID 48 (K): HA 4.622 4.622 4.749 -0.127 RESID 48 (K): C 174.700 174.700 175.727 -1.027 RESID 48 (K): CA 54.550 54.550 54.538 0.011 RESID 48 (K): CB 34.530 34.530 34.267 0.263 RESID 48 (K): H 7.980 7.980 7.603 0.377 RESID 49 (Q): N 122.410 122.410 120.678 1.732 RESID 49 (Q): HA 4.560 4.560 4.440 0.120 RESID 49 (Q): C 175.670 175.670 176.090 -0.420 RESID 49 (Q): CA 55.740 55.740 56.255 -0.515 RESID 49 (Q): CB 29.000 29.000 29.410 -0.410 RESID 49 (Q): H 8.600 8.600 8.403 0.197 RESID 50 (L): N 125.520 125.520 124.666 0.854 RESID 50 (L): HA 4.090 4.090 4.307 -0.217 RESID 50 (L): C 176.660 176.660 177.171 -0.511 RESID 50 (L): CA 54.240 54.240 54.356 -0.116 RESID 50 (L): CB 41.570 41.570 42.809 -1.239 RESID 50 (L): H 8.530 8.530 8.522 0.008 RESID 51 (E): N 122.940 122.940 122.221 0.719 RESID 51 (E): HA 4.488 4.488 4.508 -0.020 RESID 51 (E): C 175.870 175.870 176.690 -0.820 RESID 51 (E): CA 55.960 55.960 55.660 0.300 RESID 51 (E): CB 31.570 31.570 30.160 1.410 RESID 51 (E): H 8.400 8.400 9.108 -0.708 RESID 52 (D): N 120.030 120.030 125.534 -5.504 RESID 52 (D): HA 4.359 4.359 4.317 0.042 RESID 52 (D): C 177.330 177.330 177.598 -0.268 RESID 52 (D): CA 56.960 56.960 58.266 -1.306 RESID 52 (D): CB 40.850 40.850 40.992 -0.143 RESID 52 (D): H 8.160 8.160 8.896 -0.736 RESID 53 (G): N 106.660 106.660 104.992 1.668 RESID 53 (G): C 174.870 174.870 173.925 0.945 RESID 53 (G): CA 45.170 45.170 44.508 0.662 RESID 53 (G): H 9.390 9.390 8.342 1.048 RESID 54 (R): N 119.050 119.050 120.501 -1.451 RESID 54 (R): HA 4.695 4.695 4.542 0.153 RESID 54 (R): C 175.350 175.350 174.971 0.379 RESID 54 (R): CA 54.390 54.390 54.669 -0.279 RESID 54 (R): CB 32.650 32.650 32.803 -0.153 RESID 54 (R): H 7.460 7.460 8.064 -0.604 RESID 55 (T): N 108.400 108.400 111.156 -2.756 RESID 55 (T): HA 5.240 5.240 5.051 0.189 RESID 55 (T): C 176.560 176.560 176.688 -0.128 RESID 55 (T): CA 59.690 59.690 59.833 -0.143 RESID 55 (T): CB 72.260 72.260 71.136 1.124 RESID 55 (T): H 8.730 8.730 8.717 0.013 RESID 56 (L): N 117.920 117.920 121.875 -3.955 RESID 56 (L): HA 4.060 4.060 3.946 0.114 RESID 56 (L): C 180.810 180.810 178.675 2.135 RESID 56 (L): CA 58.710 58.710 58.606 0.104 RESID 56 (L): CB 40.370 40.370 41.085 -0.715 RESID 56 (L): H 8.140 8.140 8.729 -0.589 RESID 57 (S): N 113.330 113.330 113.585 -0.255 RESID 57 (S): HA 4.370 4.370 4.177 0.193 RESID 57 (S): C 178.310 178.310 176.843 1.467 RESID 57 (S): CA 61.080 61.080 61.266 -0.186 RESID 57 (S): CB 62.530 62.530 62.567 -0.037 RESID 57 (S): H 8.470 8.470 8.109 0.361 RESID 58 (D): N 124.190 124.190 122.074 2.116 RESID 58 (D): HA 4.296 4.296 4.301 -0.005 RESID 58 (D): C 177.400 177.400 177.312 0.088 RESID 58 (D): CA 57.180 57.180 56.889 0.291 RESID 58 (D): CB 40.100 40.100 40.383 -0.283 RESID 58 (D): H 7.930 7.930 7.700 0.230 RESID 59 (Y): N 115.510 115.510 114.701 0.809 RESID 59 (Y): HA 4.670 4.670 4.731 -0.061 RESID 59 (Y): C 174.700 174.700 175.423 -0.723 RESID 59 (Y): CA 58.250 58.250 57.268 0.982 RESID 59 (Y): CB 40.070 40.070 38.551 1.519 RESID 59 (Y): H 7.250 7.250 7.260 -0.010 RESID 60 (N): N 115.900 115.900 117.594 -1.694 RESID 60 (N): HA 4.355 4.355 4.406 -0.051 RESID 60 (N): C 174.340 174.340 174.805 -0.465 RESID 60 (N): CA 54.120 54.120 54.015 0.105 RESID 60 (N): CB 37.410 37.410 37.755 -0.345 RESID 60 (N): H 8.150 8.150 7.753 0.397 RESID 61 (I): N 118.600 118.600 119.886 -1.286 RESID 61 (I): HA 3.393 3.393 3.810 -0.417 RESID 61 (I): C 174.610 174.610 175.495 -0.885 RESID 61 (I): CA 62.420 62.420 61.167 1.253 RESID 61 (I): CB 36.740 36.740 35.881 0.859 RESID 61 (I): H 7.250 7.250 7.619 -0.369 RESID 62 (Q): N 124.740 124.740 125.512 -0.772 RESID 62 (Q): HA 4.506 4.506 4.618 -0.112 RESID 62 (Q): C 175.970 175.970 175.463 0.507 RESID 62 (Q): CA 53.660 53.660 54.213 -0.553 RESID 62 (Q): CB 31.650 31.650 31.867 -0.217 RESID 62 (Q): H 7.610 7.610 7.891 -0.281 RESID 63 (K): N 120.300 120.300 121.975 -1.675 RESID 63 (K): HA 4.001 4.001 3.917 0.084 RESID 63 (K): C 175.810 175.810 177.159 -1.349 RESID 63 (K): CA 57.790 57.790 57.646 0.144 RESID 63 (K): CB 32.650 32.650 31.667 0.983 RESID 63 (K): H 8.490 8.490 8.636 -0.146 RESID 64 (E): N 113.950 113.950 119.346 -5.396 RESID 64 (E): HA 3.465 3.465 3.619 -0.154 RESID 64 (E): C 175.250 175.250 175.277 -0.027 RESID 64 (E): CA 57.890 57.890 57.609 0.280 RESID 64 (E): CB 25.900 25.900 28.471 -2.571 RESID 64 (E): H 9.280 9.280 8.689 0.591 RESID 65 (S): N 114.730 114.730 115.796 -1.066 RESID 65 (S): HA 4.640 4.640 4.560 0.080 RESID 65 (S): C 172.160 172.160 173.846 -1.686 RESID 65 (S): CA 60.890 60.890 59.554 1.336 RESID 65 (S): CB 64.910 64.910 63.790 1.120 RESID 65 (S): H 7.670 7.670 7.703 -0.033 RESID 66 (T): N 117.110 117.110 122.151 -5.041 RESID 66 (T): HA 5.270 5.270 4.602 0.668 RESID 66 (T): C 173.950 173.950 174.500 -0.550 RESID 66 (T): CA 62.340 62.340 63.231 -0.891 RESID 66 (T): CB 70.080 70.080 69.545 0.535 RESID 66 (T): H 8.730 8.730 8.412 0.318 RESID 67 (L): N 127.110 127.110 128.152 -1.042 RESID 67 (L): HA 5.060 5.060 4.791 0.269 RESID 67 (L): C 175.770 175.770 175.866 -0.096 RESID 67 (L): CA 53.900 53.900 54.126 -0.226 RESID 67 (L): CB 44.260 44.260 43.895 0.365 RESID 67 (L): H 9.410 9.410 8.839 0.571 RESID 68 (H): N 118.380 118.380 120.158 -1.778 RESID 68 (H): HA 5.240 5.240 5.269 -0.029 RESID 68 (H): C 173.150 173.150 173.569 -0.419 RESID 68 (H): CA 55.000 55.000 54.383 0.618 RESID 68 (H): CB 30.530 30.530 33.562 -3.032 RESID 68 (H): H 9.230 9.230 8.990 0.240 RESID 69 (L): N 124.460 124.460 124.851 -0.391 RESID 69 (L): HA 5.190 5.190 5.254 -0.064 RESID 69 (L): C 175.270 175.270 174.208 1.062 RESID 69 (L): CA 53.890 53.890 54.017 -0.127 RESID 69 (L): CB 44.380 44.380 46.142 -1.762 RESID 69 (L): H 8.340 8.340 7.970 0.370 RESID 70 (V): N 126.940 126.940 125.863 1.077 RESID 70 (V): HA 4.350 4.350 4.557 -0.207 RESID 70 (V): C 174.000 174.000 174.330 -0.330 RESID 70 (V): CA 60.800 60.800 60.820 -0.020 RESID 70 (V): CB 34.910 34.910 34.478 0.432 RESID 70 (V): H 9.200 9.200 8.312 0.888 RESID 71 (L): N 123.130 123.130 123.904 -0.774 RESID 71 (L): HA 5.060 5.060 4.898 0.162 RESID 71 (L): C 177.830 177.830 176.161 1.669 RESID 71 (L): CA 53.940 53.940 52.732 1.208 RESID 71 (L): CB 42.850 42.850 44.998 -2.148 RESID 71 (L): H 8.120 8.120 8.406 -0.286 RESID 72 (R): N 123.490 123.490 118.346 5.144 RESID 72 (R): HA 4.301 4.301 4.593 -0.292 RESID 72 (R): C 175.350 175.350 174.909 0.441 RESID 72 (R): CA 55.610 55.610 55.646 -0.036 RESID 72 (R): CB 31.350 31.350 32.289 -0.939 RESID 72 (R): H 8.580 8.580 8.185 0.395 N HA C CA CB H RESID 3 (I): -2.148 0.070 -0.395 -0.576 0.281 -0.022 RESID 4 (F): -1.692 -0.055 0.433 0.043 -0.438 0.354 RESID 5 (V): 0.215 -0.206 0.071 -0.023 -0.818 0.494 RESID 6 (K): 1.051 -0.092 0.638 0.597 -0.494 0.405 RESID 7 (T): 1.273 0.361 -0.028 -0.474 0.284 0.761 RESID 8 (L): 2.243 -0.096 1.345 -0.503 0.330 0.568 RESID 9 (T): -1.388 0.060 -0.039 0.423 0.737 0.151 RESID 10 (G): -1.245 ----- -0.332 0.465 ----- 0.261 RESID 11 (K): 0.389 -0.083 0.090 0.227 -0.041 -0.494 RESID 12 (T): -0.766 0.461 -0.357 -0.093 0.939 0.290 RESID 13 (I): -1.897 0.172 -0.766 -1.260 1.708 0.757 RESID 14 (T): -1.656 0.022 -0.125 0.129 -0.384 0.443 RESID 15 (L): -1.671 0.066 -0.801 -0.977 1.074 0.178 RESID 16 (E): -2.414 0.061 0.298 -1.000 -0.161 -0.500 RESID 17 (V): -1.270 0.195 -0.526 -0.558 2.064 0.238 RESID 18 (E): -3.125 0.271 0.918 -0.038 0.273 0.646 RESID 19 (P): ----- 0.053 -2.598 -0.646 0.044 ----- RESID 20 (S): -6.018 0.055 0.807 -1.618 0.607 -0.978 RESID 21 (D): -0.224 0.042 0.663 0.726 -0.343 0.113 RESID 22 (T): -5.257 0.171 0.726 -1.677 1.059 -0.421 RESID 23 (I): -1.294 -0.075 1.188 -0.894 -1.980 -0.199 RESID 24 (E): 1.808 -0.015 -0.033 0.819 -0.322 1.410 RESID 25 (N): 1.819 0.026 0.518 0.170 -0.120 0.312 RESID 26 (V): 2.145 -0.139 -0.025 1.096 -0.494 0.244 RESID 27 (K): -0.467 0.235 1.448 -0.004 1.421 0.770 RESID 28 (A): 1.006 0.116 1.378 0.079 -0.684 -0.300 RESID 29 (K): -0.079 0.237 1.398 0.092 1.001 0.275 RESID 30 (I): 1.348 -0.039 0.684 0.584 -0.456 -0.097 RESID 31 (Q): 3.892 -0.102 0.470 0.775 -0.620 0.614 RESID 32 (D): -1.463 -0.013 -0.936 0.113 -0.227 -0.348 RESID 33 (K): -2.010 0.105 0.236 0.242 1.044 -0.680 RESID 34 (E): 0.361 0.157 1.510 -1.019 0.148 0.822 RESID 35 (G): -0.996 ----- -0.621 0.017 ----- 0.323 RESID 36 (I): -1.726 0.182 -0.695 -0.593 2.492 -1.547 RESID 37 (P): ----- 0.005 0.951 0.479 0.480 ----- RESID 38 (P): ----- -0.182 0.928 1.288 0.916 ----- RESID 39 (D): -3.161 0.080 -0.507 -1.000 -1.255 0.404 RESID 40 (Q): -0.083 0.248 -1.440 -1.818 0.266 0.123 RESID 41 (Q): -1.634 0.094 1.650 -0.224 3.483 0.142 RESID 42 (R): -1.675 -0.086 -0.621 0.361 0.121 -0.074 RESID 43 (L): -1.795 ----- -0.909 -1.361 2.623 0.051 RESID 44 (I): 0.056 -0.098 1.404 -1.116 -0.362 -0.117 RESID 45 (F): -1.099 0.157 0.289 -1.049 1.160 0.060 RESID 46 (A): 2.907 0.049 -0.502 -0.122 -0.123 0.024 RESID 47 (G): -1.677 ----- -0.365 0.564 ----- -0.382 RESID 48 (K): 0.922 -0.127 -1.027 0.011 0.263 0.377 RESID 49 (Q): 1.732 0.120 -0.420 -0.515 -0.410 0.197 RESID 50 (L): 0.854 -0.217 -0.511 -0.116 -1.239 0.008 RESID 51 (E): 0.719 -0.020 -0.820 0.300 1.410 -0.708 RESID 52 (D): -5.504 0.042 -0.268 -1.306 -0.143 -0.736 RESID 53 (G): 1.668 ----- 0.945 0.662 ----- 1.048 RESID 54 (R): -1.451 0.153 0.379 -0.279 -0.153 -0.604 RESID 55 (T): -2.756 0.189 -0.128 -0.143 1.124 0.013 RESID 56 (L): -3.955 0.114 2.135 0.104 -0.715 -0.589 RESID 57 (S): -0.255 0.193 1.467 -0.186 -0.037 0.361 RESID 58 (D): 2.116 -0.005 0.088 0.291 -0.283 0.230 RESID 59 (Y): 0.809 -0.061 -0.723 0.982 1.519 -0.010 RESID 60 (N): -1.694 -0.051 -0.465 0.105 -0.345 0.397 RESID 61 (I): -1.286 -0.417 -0.885 1.253 0.859 -0.369 RESID 62 (Q): -0.772 -0.112 0.507 -0.553 -0.217 -0.281 RESID 63 (K): -1.675 0.084 -1.349 0.144 0.983 -0.146 RESID 64 (E): -5.396 -0.154 -0.027 0.280 -2.571 0.591 RESID 65 (S): -1.066 0.080 -1.686 1.336 1.120 -0.033 RESID 66 (T): -5.041 0.668 -0.550 -0.891 0.535 0.318 RESID 67 (L): -1.042 0.269 -0.096 -0.226 0.365 0.571 RESID 68 (H): -1.778 -0.029 -0.419 0.618 -3.032 0.240 RESID 69 (L): -0.391 -0.064 1.062 -0.127 -1.762 0.370 RESID 70 (V): 1.077 -0.207 -0.330 -0.020 0.432 0.888 RESID 71 (L): -0.774 0.162 1.669 1.208 -2.148 -0.286 RESID 72 (R): 5.144 -0.292 0.441 -0.036 -0.939 0.395 DATA CS_STAT_INFO N RMS: 2.267 ppm Count: 68 Average Difference: 0.701 +/- 2.172 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 74 Average Difference: -0.068 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.913 ppm Count: 71 Average Difference: -0.108 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 0.733 ppm Count: 71 Average Difference: 0.086 +/- 0.733 ppm DATA CS_STAT_INFO CB RMS: 1.147 ppm Count: 67 Average Difference: -0.151 +/- 1.145 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 68 Average Difference: -0.114 +/- 0.502 ppm ############################################################################ For conformer 46: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 124.467 -1.247 RESID 2 (Q): HA 5.249 5.249 5.057 0.192 RESID 2 (Q): C 175.920 175.920 174.276 1.644 RESID 2 (Q): CA 55.080 55.080 54.775 0.305 RESID 2 (Q): CB 30.760 30.760 31.099 -0.339 RESID 2 (Q): H 8.900 8.900 8.536 0.364 RESID 3 (I): N 115.340 115.340 116.967 -1.627 RESID 3 (I): HA 4.213 4.213 4.025 0.188 RESID 3 (I): C 172.450 172.450 172.823 -0.373 RESID 3 (I): CA 59.570 59.570 59.979 -0.409 RESID 3 (I): CB 42.210 42.210 41.747 0.463 RESID 3 (I): H 8.320 8.320 8.475 -0.155 RESID 4 (F): N 118.110 118.110 121.129 -3.019 RESID 4 (F): HA 5.630 5.630 5.475 0.155 RESID 4 (F): C 175.320 175.320 175.162 0.158 RESID 4 (F): CA 55.210 55.210 54.666 0.544 RESID 4 (F): CB 41.480 41.480 41.235 0.245 RESID 4 (F): H 8.610 8.610 8.007 0.603 RESID 5 (V): N 121.000 121.000 123.839 -2.839 RESID 5 (V): HA 4.725 4.725 5.011 -0.286 RESID 5 (V): C 174.870 174.870 174.764 0.106 RESID 5 (V): CA 60.620 60.620 60.804 -0.185 RESID 5 (V): CB 34.230 34.230 32.884 1.346 RESID 5 (V): H 9.300 9.300 8.987 0.313 RESID 6 (K): N 127.520 127.520 129.171 -1.651 RESID 6 (K): HA 5.367 5.367 5.317 0.050 RESID 6 (K): C 177.140 177.140 176.140 1.000 RESID 6 (K): CA 54.520 54.520 53.248 1.272 RESID 6 (K): CB 35.050 35.050 35.822 -0.772 RESID 6 (K): H 8.820 8.820 9.012 -0.192 RESID 7 (T): N 115.400 115.400 118.348 -2.948 RESID 7 (T): HA 4.970 4.970 4.716 0.254 RESID 7 (T): C 176.910 176.910 176.412 0.498 RESID 7 (T): CA 60.470 60.470 60.275 0.195 RESID 7 (T): CB 70.630 70.630 69.938 0.692 RESID 7 (T): H 8.730 8.730 8.140 0.590 RESID 8 (L): N 121.330 121.330 122.318 -0.988 RESID 8 (L): HA 4.310 4.310 4.260 0.050 RESID 8 (L): C 178.800 178.800 177.015 1.785 RESID 8 (L): CA 57.580 57.580 57.108 0.473 RESID 8 (L): CB 41.970 41.970 42.148 -0.178 RESID 8 (L): H 9.100 9.100 9.234 -0.134 RESID 9 (T): N 105.590 105.590 107.095 -1.505 RESID 9 (T): HA 4.428 4.428 4.351 0.077 RESID 9 (T): C 175.520 175.520 175.467 0.053 RESID 9 (T): CA 61.400 61.400 61.622 -0.222 RESID 9 (T): CB 69.140 69.140 69.161 -0.021 RESID 9 (T): H 7.630 7.630 7.520 0.110 RESID 10 (G): N 108.890 108.890 110.869 -1.979 RESID 10 (G): C 174.070 174.070 174.096 -0.026 RESID 10 (G): CA 45.460 45.460 44.759 0.701 RESID 10 (G): H 7.810 7.810 7.893 -0.083 RESID 11 (K): N 121.600 121.600 122.563 -0.963 RESID 11 (K): HA 4.361 4.361 4.161 0.200 RESID 11 (K): C 175.940 175.940 175.489 0.451 RESID 11 (K): CA 56.280 56.280 56.840 -0.560 RESID 11 (K): CB 33.200 33.200 33.319 -0.119 RESID 11 (K): H 7.280 7.280 7.665 -0.385 RESID 12 (T): N 120.440 120.440 119.995 0.445 RESID 12 (T): HA 5.046 5.046 4.850 0.196 RESID 12 (T): C 174.320 174.320 174.662 -0.342 RESID 12 (T): CA 62.390 62.390 62.202 0.188 RESID 12 (T): CB 69.910 69.910 70.008 -0.098 RESID 12 (T): H 8.650 8.650 8.205 0.445 RESID 13 (I): N 127.110 127.110 126.508 0.602 RESID 13 (I): HA 4.544 4.544 4.579 -0.035 RESID 13 (I): C 175.220 175.220 175.017 0.203 RESID 13 (I): CA 59.980 59.980 60.825 -0.845 RESID 13 (I): CB 40.950 40.950 40.080 0.870 RESID 13 (I): H 9.450 9.450 9.042 0.408 RESID 14 (T): N 121.520 121.520 123.154 -1.634 RESID 14 (T): HA 4.964 4.964 5.218 -0.254 RESID 14 (T): C 173.790 173.790 173.737 0.053 RESID 14 (T): CA 61.940 61.940 61.385 0.555 RESID 14 (T): CB 69.650 69.650 70.163 -0.513 RESID 14 (T): H 8.710 8.710 8.273 0.437 RESID 15 (L): N 124.800 124.800 128.144 -3.344 RESID 15 (L): HA 4.780 4.780 4.725 0.055 RESID 15 (L): C 174.670 174.670 175.370 -0.700 RESID 15 (L): CA 52.830 52.830 53.675 -0.845 RESID 15 (L): CB 47.070 47.070 45.044 2.026 RESID 15 (L): H 8.710 8.710 8.415 0.295 RESID 16 (E): N 122.160 122.160 123.113 -0.953 RESID 16 (E): HA 4.917 4.917 4.403 0.514 RESID 16 (E): C 175.860 175.860 175.689 0.171 RESID 16 (E): CA 54.820 54.820 55.276 -0.456 RESID 16 (E): CB 29.450 29.450 29.810 -0.360 RESID 16 (E): H 8.140 8.140 8.507 -0.367 RESID 17 (V): N 117.210 117.210 120.965 -3.755 RESID 17 (V): HA 4.714 4.714 4.710 0.004 RESID 17 (V): C 174.160 174.160 175.311 -1.151 RESID 17 (V): CA 58.430 58.430 59.485 -1.055 RESID 17 (V): CB 36.400 36.400 35.060 1.340 RESID 17 (V): H 8.900 8.900 8.145 0.755 RESID 18 (E): N 118.990 118.990 123.166 -4.176 RESID 18 (E): HA 5.079 5.079 4.936 0.143 RESID 18 (E): C 176.160 176.160 175.823 0.337 RESID 18 (E): CA 52.720 52.720 52.535 0.185 RESID 18 (E): CB 30.310 30.310 31.462 -1.152 RESID 18 (E): H 8.640 8.640 8.141 0.499 RESID 19 (P): HA 4.141 4.141 4.141 -0.000 RESID 19 (P): C 175.310 175.310 177.950 -2.640 RESID 19 (P): CA 65.470 65.470 65.629 -0.159 RESID 19 (P): CB 31.950 31.950 31.981 -0.031 RESID 20 (S): N 103.400 103.400 110.998 -7.598 RESID 20 (S): HA 4.370 4.370 4.358 0.012 RESID 20 (S): C 174.660 174.660 173.795 0.865 RESID 20 (S): CA 57.400 57.400 58.015 -0.615 RESID 20 (S): CB 63.370 63.370 63.051 0.319 RESID 20 (S): H 7.040 7.040 7.922 -0.882 RESID 21 (D): N 123.480 123.480 123.241 0.239 RESID 21 (D): HA 4.695 4.695 4.605 0.090 RESID 21 (D): C 176.360 176.360 175.887 0.473 RESID 21 (D): CA 55.700 55.700 55.513 0.187 RESID 21 (D): CB 40.800 40.800 41.511 -0.711 RESID 21 (D): H 8.030 8.030 8.165 -0.135 RESID 22 (T): N 108.800 108.800 111.363 -2.563 RESID 22 (T): HA 4.920 4.920 4.399 0.521 RESID 22 (T): C 176.750 176.750 175.780 0.970 RESID 22 (T): CA 59.690 59.690 61.428 -1.738 RESID 22 (T): CB 71.200 71.200 70.686 0.514 RESID 22 (T): H 7.900 7.900 8.217 -0.317 RESID 23 (I): N 121.190 121.190 122.361 -1.171 RESID 23 (I): HA 3.657 3.657 3.751 -0.094 RESID 23 (I): C 179.040 179.040 177.689 1.351 RESID 23 (I): CA 62.260 62.260 62.647 -0.387 RESID 23 (I): CB 34.350 34.350 36.438 -2.088 RESID 23 (I): H 8.560 8.560 8.519 0.041 RESID 24 (E): N 120.830 120.830 120.608 0.222 RESID 24 (E): HA 3.917 3.917 3.900 0.017 RESID 24 (E): C 178.640 178.640 178.349 0.291 RESID 24 (E): CA 60.220 60.220 59.731 0.489 RESID 24 (E): CB 28.280 28.280 29.629 -1.349 RESID 24 (E): H 9.760 9.760 8.698 1.062 RESID 25 (N): N 120.570 120.570 118.499 2.071 RESID 25 (N): HA 4.525 4.525 4.510 0.015 RESID 25 (N): C 178.380 178.380 177.860 0.520 RESID 25 (N): CA 56.060 56.060 55.951 0.109 RESID 25 (N): CB 38.450 38.450 38.389 0.061 RESID 25 (N): H 7.920 7.920 7.647 0.273 RESID 26 (V): N 121.710 121.710 119.851 1.859 RESID 26 (V): HA 3.397 3.397 3.591 -0.194 RESID 26 (V): C 177.950 177.950 177.842 0.108 RESID 26 (V): CA 67.660 67.660 66.619 1.041 RESID 26 (V): CB 30.840 30.840 31.361 -0.521 RESID 26 (V): H 8.070 8.070 7.727 0.343 RESID 27 (K): N 118.860 118.860 119.970 -1.110 RESID 27 (K): HA 4.580 4.580 4.274 0.306 RESID 27 (K): C 180.550 180.550 179.001 1.549 RESID 27 (K): CA 59.250 59.250 59.174 0.076 RESID 27 (K): CB 33.730 33.730 32.317 1.413 RESID 27 (K): H 8.560 8.560 8.031 0.529 RESID 28 (A): N 123.440 123.440 122.648 0.792 RESID 28 (A): HA 4.160 4.160 4.064 0.096 RESID 28 (A): C 180.300 180.300 179.102 1.198 RESID 28 (A): CA 55.370 55.370 55.125 0.245 RESID 28 (A): CB 17.710 17.710 18.467 -0.757 RESID 28 (A): H 8.060 8.060 8.152 -0.092 RESID 29 (K): N 119.940 119.940 120.049 -0.109 RESID 29 (K): HA 4.207 4.207 4.217 -0.010 RESID 29 (K): C 180.320 180.320 179.292 1.028 RESID 29 (K): CA 59.650 59.650 59.500 0.150 RESID 29 (K): CB 33.290 33.290 32.359 0.931 RESID 29 (K): H 7.850 7.850 7.402 0.448 RESID 30 (I): N 121.080 121.080 119.526 1.554 RESID 30 (I): HA 3.507 3.507 3.625 -0.118 RESID 30 (I): C 178.310 178.310 177.546 0.764 RESID 30 (I): CA 66.150 66.150 65.345 0.805 RESID 30 (I): CB 36.800 36.800 37.599 -0.799 RESID 30 (I): H 8.280 8.280 8.402 -0.122 RESID 31 (Q): N 123.490 123.490 120.567 2.923 RESID 31 (Q): HA 3.829 3.829 4.028 -0.199 RESID 31 (Q): C 178.890 178.890 177.982 0.908 RESID 31 (Q): CA 60.000 60.000 59.298 0.702 RESID 31 (Q): CB 27.720 27.720 28.496 -0.776 RESID 31 (Q): H 8.580 8.580 7.803 0.777 RESID 32 (D): N 119.360 119.360 118.984 0.376 RESID 32 (D): HA 4.354 4.354 4.434 -0.080 RESID 32 (D): C 177.250 177.250 178.363 -1.113 RESID 32 (D): CA 57.190 57.190 56.593 0.597 RESID 32 (D): CB 40.580 40.580 40.705 -0.125 RESID 32 (D): H 8.010 8.010 7.852 0.158 RESID 33 (K): N 115.130 115.130 117.405 -2.275 RESID 33 (K): HA 4.337 4.337 4.485 -0.148 RESID 33 (K): C 177.870 177.870 177.776 0.094 RESID 33 (K): CA 58.050 58.050 56.661 1.389 RESID 33 (K): CB 34.170 34.170 33.280 0.890 RESID 33 (K): H 7.430 7.430 7.908 -0.478 RESID 34 (E): N 113.870 113.870 116.371 -2.501 RESID 34 (E): HA 4.625 4.625 4.511 0.114 RESID 34 (E): C 177.840 177.840 177.017 0.823 RESID 34 (E): CA 55.170 55.170 56.200 -1.030 RESID 34 (E): CB 32.660 32.660 31.832 0.828 RESID 34 (E): H 8.740 8.740 8.473 0.267 RESID 35 (G): N 108.650 108.650 108.238 0.412 RESID 35 (G): C 173.960 173.960 174.898 -0.938 RESID 35 (G): CA 46.080 46.080 45.483 0.597 RESID 35 (G): H 8.530 8.530 7.757 0.773 RESID 36 (I): N 119.880 119.880 121.664 -1.784 RESID 36 (I): HA 4.445 4.445 4.383 0.062 RESID 36 (I): C 173.590 173.590 174.276 -0.686 RESID 36 (I): CA 57.750 57.750 57.040 0.710 RESID 36 (I): CB 40.580 40.580 36.819 3.761 RESID 36 (I): H 6.150 6.150 7.848 -1.698 RESID 37 (P): HA 4.634 4.634 4.801 -0.167 RESID 37 (P): C 176.940 176.940 176.164 0.776 RESID 37 (P): CA 61.660 61.660 61.488 0.172 RESID 37 (P): CB 31.850 31.850 31.519 0.331 RESID 38 (P): HA 4.117 4.117 4.150 -0.033 RESID 38 (P): C 178.320 178.320 178.409 -0.089 RESID 38 (P): CA 66.260 66.260 65.776 0.484 RESID 38 (P): CB 32.890 32.890 31.892 0.998 RESID 39 (D): N 113.380 113.380 117.240 -3.860 RESID 39 (D): HA 4.430 4.430 4.333 0.097 RESID 39 (D): C 177.090 177.090 177.461 -0.371 RESID 39 (D): CA 55.640 55.640 56.606 -0.966 RESID 39 (D): CB 39.540 39.540 40.235 -0.695 RESID 39 (D): H 8.550 8.550 8.756 -0.206 RESID 40 (Q): N 116.780 116.780 116.666 0.114 RESID 40 (Q): HA 4.464 4.464 4.282 0.182 RESID 40 (Q): C 175.380 175.380 175.184 0.196 RESID 40 (Q): CA 55.640 55.640 56.031 -0.391 RESID 40 (Q): CB 30.140 30.140 29.140 1.000 RESID 40 (Q): H 7.820 7.820 7.764 0.056 RESID 41 (Q): N 117.720 117.720 118.856 -1.136 RESID 41 (Q): HA 4.244 4.244 4.557 -0.313 RESID 41 (Q): C 176.300 176.300 174.681 1.619 RESID 41 (Q): CA 56.470 56.470 55.090 1.380 RESID 41 (Q): CB 31.650 31.650 30.647 1.003 RESID 41 (Q): H 7.480 7.480 7.327 0.153 RESID 42 (R): N 122.680 122.680 124.287 -1.607 RESID 42 (R): HA 4.500 4.500 4.640 -0.140 RESID 42 (R): C 174.050 174.050 174.551 -0.501 RESID 42 (R): CA 55.050 55.050 55.005 0.045 RESID 42 (R): CB 31.750 31.750 32.318 -0.568 RESID 42 (R): H 8.530 8.530 8.151 0.379 RESID 43 (L): N 124.040 124.040 125.867 -1.827 RESID 43 (L): C 175.290 175.290 175.359 -0.069 RESID 43 (L): CA 52.980 52.980 53.676 -0.696 RESID 43 (L): CB 45.790 45.790 44.231 1.559 RESID 43 (L): H 8.820 8.820 8.789 0.031 RESID 44 (I): N 121.920 121.920 123.131 -1.211 RESID 44 (I): HA 4.992 4.992 4.834 0.158 RESID 44 (I): C 176.060 176.060 174.475 1.585 RESID 44 (I): CA 58.980 58.980 60.349 -1.369 RESID 44 (I): CB 41.420 41.420 40.862 0.558 RESID 44 (I): H 9.030 9.030 8.631 0.399 RESID 45 (F): N 125.390 125.390 127.850 -2.460 RESID 45 (F): HA 5.045 5.045 5.076 -0.031 RESID 45 (F): C 174.470 174.470 174.330 0.140 RESID 45 (F): CA 57.020 57.020 56.719 0.301 RESID 45 (F): CB 43.760 43.760 43.402 0.358 RESID 45 (F): H 8.830 8.830 9.044 -0.214 RESID 46 (A): N 132.200 132.200 129.450 2.750 RESID 46 (A): HA 3.690 3.690 3.636 0.054 RESID 46 (A): C 177.290 177.290 177.497 -0.207 RESID 46 (A): CA 52.540 52.540 52.921 -0.381 RESID 46 (A): CB 16.570 16.570 16.773 -0.203 RESID 46 (A): H 8.810 8.810 8.782 0.028 RESID 47 (G): N 102.340 102.340 103.956 -1.616 RESID 47 (G): C 173.810 173.810 174.620 -0.810 RESID 47 (G): CA 45.350 45.350 45.406 -0.056 RESID 47 (G): H 8.130 8.130 8.459 -0.329 RESID 48 (K): N 121.570 121.570 121.652 -0.082 RESID 48 (K): HA 4.622 4.622 4.567 0.055 RESID 48 (K): C 174.700 174.700 175.175 -0.475 RESID 48 (K): CA 54.550 54.550 54.974 -0.424 RESID 48 (K): CB 34.530 34.530 34.451 0.079 RESID 48 (K): H 7.980 7.980 7.876 0.104 RESID 49 (Q): N 122.410 122.410 125.495 -3.085 RESID 49 (Q): HA 4.560 4.560 4.562 -0.002 RESID 49 (Q): C 175.670 175.670 176.148 -0.478 RESID 49 (Q): CA 55.740 55.740 55.716 0.024 RESID 49 (Q): CB 29.000 29.000 29.061 -0.061 RESID 49 (Q): H 8.600 8.600 8.707 -0.107 RESID 50 (L): N 125.520 125.520 127.092 -1.572 RESID 50 (L): HA 4.090 4.090 4.092 -0.002 RESID 50 (L): C 176.660 176.660 176.813 -0.153 RESID 50 (L): CA 54.240 54.240 54.622 -0.382 RESID 50 (L): CB 41.570 41.570 41.800 -0.230 RESID 50 (L): H 8.530 8.530 8.197 0.333 RESID 51 (E): N 122.940 122.940 123.017 -0.077 RESID 51 (E): HA 4.488 4.488 4.336 0.152 RESID 51 (E): C 175.870 175.870 176.903 -1.033 RESID 51 (E): CA 55.960 55.960 55.756 0.204 RESID 51 (E): CB 31.570 31.570 30.761 0.809 RESID 51 (E): H 8.400 8.400 8.104 0.296 RESID 52 (D): N 120.030 120.030 126.916 -6.886 RESID 52 (D): HA 4.359 4.359 4.400 -0.041 RESID 52 (D): C 177.330 177.330 177.190 0.140 RESID 52 (D): CA 56.960 56.960 56.469 0.491 RESID 52 (D): CB 40.850 40.850 40.859 -0.009 RESID 52 (D): H 8.160 8.160 8.806 -0.646 RESID 53 (G): N 106.660 106.660 105.572 1.088 RESID 53 (G): C 174.870 174.870 174.650 0.220 RESID 53 (G): CA 45.170 45.170 44.850 0.320 RESID 53 (G): H 9.390 9.390 8.323 1.067 RESID 54 (R): N 119.050 119.050 121.564 -2.514 RESID 54 (R): HA 4.695 4.695 4.529 0.166 RESID 54 (R): C 175.350 175.350 176.021 -0.671 RESID 54 (R): CA 54.390 54.390 55.857 -1.467 RESID 54 (R): CB 32.650 32.650 31.534 1.116 RESID 54 (R): H 7.460 7.460 7.862 -0.402 RESID 55 (T): N 108.400 108.400 114.573 -6.173 RESID 55 (T): HA 5.240 5.240 4.555 0.685 RESID 55 (T): C 176.560 176.560 175.980 0.580 RESID 55 (T): CA 59.690 59.690 61.299 -1.609 RESID 55 (T): CB 72.260 72.260 70.347 1.914 RESID 55 (T): H 8.730 8.730 8.273 0.457 RESID 56 (L): N 117.920 117.920 121.718 -3.798 RESID 56 (L): HA 4.060 4.060 4.084 -0.024 RESID 56 (L): C 180.810 180.810 179.037 1.773 RESID 56 (L): CA 58.710 58.710 57.837 0.873 RESID 56 (L): CB 40.370 40.370 40.688 -0.318 RESID 56 (L): H 8.140 8.140 8.181 -0.041 RESID 57 (S): N 113.330 113.330 113.388 -0.058 RESID 57 (S): HA 4.370 4.370 4.174 0.196 RESID 57 (S): C 178.310 178.310 176.617 1.693 RESID 57 (S): CA 61.080 61.080 62.369 -1.289 RESID 57 (S): CB 62.530 62.530 62.780 -0.250 RESID 57 (S): H 8.470 8.470 8.242 0.228 RESID 58 (D): N 124.190 124.190 122.950 1.240 RESID 58 (D): HA 4.296 4.296 4.225 0.071 RESID 58 (D): C 177.400 177.400 177.055 0.345 RESID 58 (D): CA 57.180 57.180 56.672 0.507 RESID 58 (D): CB 40.100 40.100 40.557 -0.457 RESID 58 (D): H 7.930 7.930 7.723 0.207 RESID 59 (Y): N 115.510 115.510 115.071 0.439 RESID 59 (Y): HA 4.670 4.670 4.683 -0.013 RESID 59 (Y): C 174.700 174.700 174.712 -0.012 RESID 59 (Y): CA 58.250 58.250 57.333 0.917 RESID 59 (Y): CB 40.070 40.070 38.001 2.069 RESID 59 (Y): H 7.250 7.250 7.366 -0.116 RESID 60 (N): N 115.900 115.900 116.737 -0.837 RESID 60 (N): HA 4.355 4.355 4.322 0.033 RESID 60 (N): C 174.340 174.340 174.434 -0.094 RESID 60 (N): CA 54.120 54.120 54.517 -0.397 RESID 60 (N): CB 37.410 37.410 37.683 -0.273 RESID 60 (N): H 8.150 8.150 7.631 0.519 RESID 61 (I): N 118.600 118.600 119.623 -1.023 RESID 61 (I): HA 3.393 3.393 3.699 -0.306 RESID 61 (I): C 174.610 174.610 175.375 -0.765 RESID 61 (I): CA 62.420 62.420 61.713 0.707 RESID 61 (I): CB 36.740 36.740 36.627 0.113 RESID 61 (I): H 7.250 7.250 8.305 -1.055 RESID 62 (Q): N 124.740 124.740 127.035 -2.295 RESID 62 (Q): HA 4.506 4.506 4.680 -0.174 RESID 62 (Q): C 175.970 175.970 175.527 0.443 RESID 62 (Q): CA 53.660 53.660 53.439 0.221 RESID 62 (Q): CB 31.650 31.650 31.712 -0.062 RESID 62 (Q): H 7.610 7.610 7.820 -0.210 RESID 63 (K): N 120.300 120.300 118.832 1.468 RESID 63 (K): HA 4.001 4.001 3.973 0.028 RESID 63 (K): C 175.810 175.810 177.064 -1.254 RESID 63 (K): CA 57.790 57.790 57.688 0.102 RESID 63 (K): CB 32.650 32.650 31.914 0.736 RESID 63 (K): H 8.490 8.490 8.490 -0.000 RESID 64 (E): N 113.950 113.950 118.167 -4.217 RESID 64 (E): HA 3.465 3.465 3.716 -0.251 RESID 64 (E): C 175.250 175.250 175.027 0.223 RESID 64 (E): CA 57.890 57.890 57.662 0.228 RESID 64 (E): CB 25.900 25.900 28.055 -2.155 RESID 64 (E): H 9.280 9.280 8.516 0.764 RESID 65 (S): N 114.730 114.730 113.787 0.943 RESID 65 (S): HA 4.640 4.640 4.822 -0.182 RESID 65 (S): C 172.160 172.160 173.776 -1.616 RESID 65 (S): CA 60.890 60.890 58.245 2.645 RESID 65 (S): CB 64.910 64.910 65.639 -0.729 RESID 65 (S): H 7.670 7.670 7.506 0.164 RESID 66 (T): N 117.110 117.110 121.952 -4.842 RESID 66 (T): HA 5.270 5.270 5.179 0.091 RESID 66 (T): C 173.950 173.950 173.995 -0.045 RESID 66 (T): CA 62.340 62.340 62.101 0.239 RESID 66 (T): CB 70.080 70.080 69.737 0.343 RESID 66 (T): H 8.730 8.730 8.826 -0.096 RESID 67 (L): N 127.110 127.110 127.179 -0.069 RESID 67 (L): HA 5.060 5.060 4.965 0.095 RESID 67 (L): C 175.770 175.770 176.117 -0.347 RESID 67 (L): CA 53.900 53.900 54.164 -0.264 RESID 67 (L): CB 44.260 44.260 43.682 0.578 RESID 67 (L): H 9.410 9.410 8.984 0.426 RESID 68 (H): N 118.380 118.380 122.165 -3.785 RESID 68 (H): HA 5.240 5.240 5.101 0.139 RESID 68 (H): C 173.150 173.150 174.608 -1.458 RESID 68 (H): CA 55.000 55.000 54.356 0.644 RESID 68 (H): CB 30.530 30.530 28.667 1.863 RESID 68 (H): H 9.230 9.230 8.337 0.893 RESID 69 (L): N 124.460 124.460 123.840 0.620 RESID 69 (L): HA 5.190 5.190 4.228 0.962 RESID 69 (L): C 175.270 175.270 175.689 -0.419 RESID 69 (L): CA 53.890 53.890 55.494 -1.604 RESID 69 (L): CB 44.380 44.380 42.227 2.154 RESID 69 (L): H 8.340 8.340 8.112 0.228 RESID 70 (V): N 126.940 126.940 128.716 -1.776 RESID 70 (V): HA 4.350 4.350 4.346 0.004 RESID 70 (V): C 174.000 174.000 174.758 -0.758 RESID 70 (V): CA 60.800 60.800 60.868 -0.068 RESID 70 (V): CB 34.910 34.910 32.755 2.155 RESID 70 (V): H 9.200 9.200 8.123 1.077 RESID 71 (L): N 123.130 123.130 129.344 -6.214 RESID 71 (L): HA 5.060 5.060 4.857 0.203 RESID 71 (L): C 177.830 177.830 176.285 1.545 RESID 71 (L): CA 53.940 53.940 54.215 -0.275 RESID 71 (L): CB 42.850 42.850 43.803 -0.953 RESID 71 (L): H 8.120 8.120 8.480 -0.360 RESID 72 (R): N 123.490 123.490 126.103 -2.613 RESID 72 (R): HA 4.301 4.301 4.551 -0.250 RESID 72 (R): C 175.350 175.350 174.947 0.403 RESID 72 (R): CA 55.610 55.610 55.479 0.131 RESID 72 (R): CB 31.350 31.350 32.250 -0.900 RESID 72 (R): H 8.580 8.580 8.439 0.141 N HA C CA CB H RESID 3 (I): -1.627 0.188 -0.373 -0.409 0.463 -0.155 RESID 4 (F): -3.019 0.155 0.158 0.544 0.245 0.603 RESID 5 (V): -2.839 -0.286 0.106 -0.185 1.346 0.313 RESID 6 (K): -1.651 0.050 1.000 1.272 -0.772 -0.192 RESID 7 (T): -2.948 0.254 0.498 0.195 0.692 0.590 RESID 8 (L): -0.988 0.050 1.785 0.473 -0.178 -0.134 RESID 9 (T): -1.505 0.077 0.053 -0.222 -0.021 0.110 RESID 10 (G): -1.979 ----- -0.026 0.701 ----- -0.083 RESID 11 (K): -0.963 0.200 0.451 -0.560 -0.119 -0.385 RESID 12 (T): 0.445 0.196 -0.342 0.188 -0.098 0.445 RESID 13 (I): 0.602 -0.035 0.203 -0.845 0.870 0.408 RESID 14 (T): -1.634 -0.254 0.053 0.555 -0.513 0.437 RESID 15 (L): -3.344 0.055 -0.700 -0.845 2.026 0.295 RESID 16 (E): -0.953 0.514 0.171 -0.456 -0.360 -0.367 RESID 17 (V): -3.755 0.004 -1.151 -1.055 1.340 0.755 RESID 18 (E): -4.176 0.143 0.337 0.185 -1.152 0.499 RESID 19 (P): ----- -0.000 -2.640 -0.159 -0.031 ----- RESID 20 (S): -7.598 0.012 0.865 -0.615 0.319 -0.882 RESID 21 (D): 0.239 0.090 0.473 0.187 -0.711 -0.135 RESID 22 (T): -2.563 0.521 0.970 -1.738 0.514 -0.317 RESID 23 (I): -1.171 -0.094 1.351 -0.387 -2.088 0.041 RESID 24 (E): 0.222 0.017 0.291 0.489 -1.349 1.062 RESID 25 (N): 2.071 0.015 0.520 0.109 0.061 0.273 RESID 26 (V): 1.859 -0.194 0.108 1.041 -0.521 0.343 RESID 27 (K): -1.110 0.306 1.549 0.076 1.413 0.529 RESID 28 (A): 0.792 0.096 1.198 0.245 -0.757 -0.092 RESID 29 (K): -0.109 -0.010 1.028 0.150 0.931 0.448 RESID 30 (I): 1.554 -0.118 0.764 0.805 -0.799 -0.122 RESID 31 (Q): 2.923 -0.199 0.908 0.702 -0.776 0.777 RESID 32 (D): 0.376 -0.080 -1.113 0.597 -0.125 0.158 RESID 33 (K): -2.275 -0.148 0.094 1.389 0.890 -0.478 RESID 34 (E): -2.501 0.114 0.823 -1.030 0.828 0.267 RESID 35 (G): 0.412 ----- -0.938 0.597 ----- 0.773 RESID 36 (I): -1.784 0.062 -0.686 0.710 3.761 -1.698 RESID 37 (P): ----- -0.167 0.776 0.172 0.331 ----- RESID 38 (P): ----- -0.033 -0.089 0.484 0.998 ----- RESID 39 (D): -3.860 0.097 -0.371 -0.966 -0.695 -0.206 RESID 40 (Q): 0.114 0.182 0.196 -0.391 1.000 0.056 RESID 41 (Q): -1.136 -0.313 1.619 1.380 1.003 0.153 RESID 42 (R): -1.607 -0.140 -0.501 0.045 -0.568 0.379 RESID 43 (L): -1.827 ----- -0.069 -0.696 1.559 0.031 RESID 44 (I): -1.211 0.158 1.585 -1.369 0.558 0.399 RESID 45 (F): -2.460 -0.031 0.140 0.301 0.358 -0.214 RESID 46 (A): 2.750 0.054 -0.207 -0.381 -0.203 0.028 RESID 47 (G): -1.616 ----- -0.810 -0.056 ----- -0.329 RESID 48 (K): -0.082 0.055 -0.475 -0.424 0.079 0.104 RESID 49 (Q): -3.085 -0.002 -0.478 0.024 -0.061 -0.107 RESID 50 (L): -1.572 -0.002 -0.153 -0.382 -0.230 0.333 RESID 51 (E): -0.077 0.152 -1.033 0.204 0.809 0.296 RESID 52 (D): -6.886 -0.041 0.140 0.491 -0.009 -0.646 RESID 53 (G): 1.088 ----- 0.220 0.320 ----- 1.067 RESID 54 (R): -2.514 0.166 -0.671 -1.467 1.116 -0.402 RESID 55 (T): -6.173 0.685 0.580 -1.609 1.914 0.457 RESID 56 (L): -3.798 -0.024 1.773 0.873 -0.318 -0.041 RESID 57 (S): -0.058 0.196 1.693 -1.289 -0.250 0.228 RESID 58 (D): 1.240 0.071 0.345 0.507 -0.457 0.207 RESID 59 (Y): 0.439 -0.013 -0.012 0.917 2.069 -0.116 RESID 60 (N): -0.837 0.033 -0.094 -0.397 -0.273 0.519 RESID 61 (I): -1.023 -0.306 -0.765 0.707 0.113 -1.055 RESID 62 (Q): -2.295 -0.174 0.443 0.221 -0.062 -0.210 RESID 63 (K): 1.468 0.028 -1.254 0.102 0.736 -0.000 RESID 64 (E): -4.217 -0.251 0.223 0.228 -2.155 0.764 RESID 65 (S): 0.943 -0.182 -1.616 2.645 -0.729 0.164 RESID 66 (T): -4.842 0.091 -0.045 0.239 0.343 -0.096 RESID 67 (L): -0.069 0.095 -0.347 -0.264 0.578 0.426 RESID 68 (H): -3.785 0.139 -1.458 0.644 1.863 0.893 RESID 69 (L): 0.620 0.962 -0.419 -1.604 2.154 0.228 RESID 70 (V): -1.776 0.004 -0.758 -0.068 2.155 1.077 RESID 71 (L): -6.214 0.203 1.545 -0.275 -0.953 -0.360 RESID 72 (R): -2.613 -0.250 0.403 0.131 -0.900 0.141 DATA CS_STAT_INFO N RMS: 2.614 ppm Count: 68 Average Difference: 1.430 +/- 2.205 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 74 Average Difference: -0.078 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.890 ppm Count: 71 Average Difference: -0.134 +/- 0.887 ppm DATA CS_STAT_INFO CA RMS: 0.775 ppm Count: 71 Average Difference: -0.028 +/- 0.780 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 67 Average Difference: -0.252 +/- 1.051 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 68 Average Difference: -0.127 +/- 0.489 ppm ############################################################################ For conformer 47: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.057 3.163 RESID 2 (Q): HA 5.249 5.249 5.170 0.079 RESID 2 (Q): C 175.920 175.920 174.836 1.084 RESID 2 (Q): CA 55.080 55.080 54.933 0.147 RESID 2 (Q): CB 30.760 30.760 30.426 0.334 RESID 2 (Q): H 8.900 8.900 8.365 0.535 RESID 3 (I): N 115.340 115.340 113.812 1.528 RESID 3 (I): HA 4.213 4.213 4.178 0.035 RESID 3 (I): C 172.450 172.450 173.293 -0.843 RESID 3 (I): CA 59.570 59.570 60.046 -0.476 RESID 3 (I): CB 42.210 42.210 41.781 0.429 RESID 3 (I): H 8.320 8.320 8.351 -0.031 RESID 4 (F): N 118.110 118.110 119.884 -1.774 RESID 4 (F): HA 5.630 5.630 5.492 0.138 RESID 4 (F): C 175.320 175.320 175.122 0.198 RESID 4 (F): CA 55.210 55.210 55.133 0.077 RESID 4 (F): CB 41.480 41.480 42.090 -0.610 RESID 4 (F): H 8.610 8.610 8.334 0.276 RESID 5 (V): N 121.000 121.000 121.428 -0.428 RESID 5 (V): HA 4.725 4.725 4.855 -0.130 RESID 5 (V): C 174.870 174.870 175.891 -1.021 RESID 5 (V): CA 60.620 60.620 61.411 -0.791 RESID 5 (V): CB 34.230 34.230 32.649 1.581 RESID 5 (V): H 9.300 9.300 8.808 0.492 RESID 6 (K): N 127.520 127.520 128.852 -1.332 RESID 6 (K): HA 5.367 5.367 5.262 0.105 RESID 6 (K): C 177.140 177.140 176.203 0.937 RESID 6 (K): CA 54.520 54.520 55.426 -0.906 RESID 6 (K): CB 35.050 35.050 34.427 0.623 RESID 6 (K): H 8.820 8.820 8.796 0.024 RESID 7 (T): N 115.400 115.400 114.093 1.307 RESID 7 (T): HA 4.970 4.970 4.576 0.394 RESID 7 (T): C 176.910 176.910 175.864 1.046 RESID 7 (T): CA 60.470 60.470 59.564 0.906 RESID 7 (T): CB 70.630 70.630 71.852 -1.222 RESID 7 (T): H 8.730 8.730 8.604 0.126 RESID 8 (L): N 121.330 121.330 124.138 -2.808 RESID 8 (L): HA 4.310 4.310 4.149 0.161 RESID 8 (L): C 178.800 178.800 177.133 1.667 RESID 8 (L): CA 57.580 57.580 57.596 -0.016 RESID 8 (L): CB 41.970 41.970 42.239 -0.269 RESID 8 (L): H 9.100 9.100 9.109 -0.009 RESID 9 (T): N 105.590 105.590 108.115 -2.525 RESID 9 (T): HA 4.428 4.428 4.446 -0.018 RESID 9 (T): C 175.520 175.520 175.434 0.086 RESID 9 (T): CA 61.400 61.400 61.469 -0.069 RESID 9 (T): CB 69.140 69.140 69.751 -0.611 RESID 9 (T): H 7.630 7.630 7.547 0.083 RESID 10 (G): N 108.890 108.890 111.153 -2.263 RESID 10 (G): C 174.070 174.070 173.495 0.575 RESID 10 (G): CA 45.460 45.460 45.047 0.413 RESID 10 (G): H 7.810 7.810 7.908 -0.098 RESID 11 (K): N 121.600 121.600 120.737 0.863 RESID 11 (K): HA 4.361 4.361 4.770 -0.409 RESID 11 (K): C 175.940 175.940 175.132 0.808 RESID 11 (K): CA 56.280 56.280 54.591 1.689 RESID 11 (K): CB 33.200 33.200 34.594 -1.395 RESID 11 (K): H 7.280 7.280 7.654 -0.374 RESID 12 (T): N 120.440 120.440 117.316 3.124 RESID 12 (T): HA 5.046 5.046 4.740 0.306 RESID 12 (T): C 174.320 174.320 174.127 0.193 RESID 12 (T): CA 62.390 62.390 61.994 0.396 RESID 12 (T): CB 69.910 69.910 69.818 0.092 RESID 12 (T): H 8.650 8.650 8.363 0.287 RESID 13 (I): N 127.110 127.110 127.551 -0.441 RESID 13 (I): HA 4.544 4.544 4.448 0.096 RESID 13 (I): C 175.220 175.220 175.227 -0.007 RESID 13 (I): CA 59.980 59.980 60.305 -0.325 RESID 13 (I): CB 40.950 40.950 41.285 -0.335 RESID 13 (I): H 9.450 9.450 8.857 0.593 RESID 14 (T): N 121.520 121.520 122.434 -0.914 RESID 14 (T): HA 4.964 4.964 4.639 0.325 RESID 14 (T): C 173.790 173.790 174.131 -0.341 RESID 14 (T): CA 61.940 61.940 62.809 -0.869 RESID 14 (T): CB 69.650 69.650 69.521 0.129 RESID 14 (T): H 8.710 8.710 8.520 0.190 RESID 15 (L): N 124.800 124.800 127.400 -2.600 RESID 15 (L): HA 4.780 4.780 4.585 0.195 RESID 15 (L): C 174.670 174.670 175.788 -1.118 RESID 15 (L): CA 52.830 52.830 53.923 -1.093 RESID 15 (L): CB 47.070 47.070 43.227 3.843 RESID 15 (L): H 8.710 8.710 8.631 0.079 RESID 16 (E): N 122.160 122.160 122.889 -0.729 RESID 16 (E): HA 4.917 4.917 4.928 -0.011 RESID 16 (E): C 175.860 175.860 175.951 -0.091 RESID 16 (E): CA 54.820 54.820 55.803 -0.983 RESID 16 (E): CB 29.450 29.450 31.349 -1.899 RESID 16 (E): H 8.140 8.140 8.745 -0.605 RESID 17 (V): N 117.210 117.210 120.064 -2.854 RESID 17 (V): HA 4.714 4.714 4.732 -0.018 RESID 17 (V): C 174.160 174.160 174.413 -0.253 RESID 17 (V): CA 58.430 58.430 59.063 -0.633 RESID 17 (V): CB 36.400 36.400 35.618 0.782 RESID 17 (V): H 8.900 8.900 8.737 0.163 RESID 18 (E): N 118.990 118.990 118.718 0.272 RESID 18 (E): HA 5.079 5.079 4.852 0.227 RESID 18 (E): C 176.160 176.160 175.295 0.865 RESID 18 (E): CA 52.720 52.720 53.079 -0.359 RESID 18 (E): CB 30.310 30.310 30.808 -0.498 RESID 18 (E): H 8.640 8.640 8.758 -0.118 RESID 19 (P): HA 4.141 4.141 4.130 0.011 RESID 19 (P): C 175.310 175.310 178.101 -2.791 RESID 19 (P): CA 65.470 65.470 66.125 -0.655 RESID 19 (P): CB 31.950 31.950 31.949 0.001 RESID 20 (S): N 103.400 103.400 109.071 -5.671 RESID 20 (S): HA 4.370 4.370 4.246 0.124 RESID 20 (S): C 174.660 174.660 174.593 0.067 RESID 20 (S): CA 57.400 57.400 59.651 -2.251 RESID 20 (S): CB 63.370 63.370 62.725 0.645 RESID 20 (S): H 7.040 7.040 7.963 -0.923 RESID 21 (D): N 123.480 123.480 124.765 -1.285 RESID 21 (D): HA 4.695 4.695 4.709 -0.014 RESID 21 (D): C 176.360 176.360 175.917 0.443 RESID 21 (D): CA 55.700 55.700 55.180 0.520 RESID 21 (D): CB 40.800 40.800 41.196 -0.396 RESID 21 (D): H 8.030 8.030 7.621 0.409 RESID 22 (T): N 108.800 108.800 113.957 -5.157 RESID 22 (T): HA 4.920 4.920 4.564 0.356 RESID 22 (T): C 176.750 176.750 176.136 0.614 RESID 22 (T): CA 59.690 59.690 61.802 -2.112 RESID 22 (T): CB 71.200 71.200 69.619 1.581 RESID 22 (T): H 7.900 7.900 8.262 -0.362 RESID 23 (I): N 121.190 121.190 124.963 -3.773 RESID 23 (I): HA 3.657 3.657 3.722 -0.065 RESID 23 (I): C 179.040 179.040 177.575 1.465 RESID 23 (I): CA 62.260 62.260 62.977 -0.717 RESID 23 (I): CB 34.350 34.350 36.408 -2.058 RESID 23 (I): H 8.560 8.560 9.102 -0.542 RESID 24 (E): N 120.830 120.830 118.938 1.892 RESID 24 (E): HA 3.917 3.917 4.008 -0.091 RESID 24 (E): C 178.640 178.640 178.446 0.194 RESID 24 (E): CA 60.220 60.220 59.250 0.970 RESID 24 (E): CB 28.280 28.280 29.128 -0.848 RESID 24 (E): H 9.760 9.760 8.178 1.583 RESID 25 (N): N 120.570 120.570 118.694 1.876 RESID 25 (N): HA 4.525 4.525 4.451 0.074 RESID 25 (N): C 178.380 178.380 177.622 0.758 RESID 25 (N): CA 56.060 56.060 56.192 -0.132 RESID 25 (N): CB 38.450 38.450 38.718 -0.268 RESID 25 (N): H 7.920 7.920 7.715 0.205 RESID 26 (V): N 121.710 121.710 120.407 1.303 RESID 26 (V): HA 3.397 3.397 3.752 -0.355 RESID 26 (V): C 177.950 177.950 177.654 0.296 RESID 26 (V): CA 67.660 67.660 65.402 2.258 RESID 26 (V): CB 30.840 30.840 31.976 -1.136 RESID 26 (V): H 8.070 8.070 8.048 0.022 RESID 27 (K): N 118.860 118.860 120.138 -1.278 RESID 27 (K): HA 4.580 4.580 4.097 0.483 RESID 27 (K): C 180.550 180.550 178.705 1.845 RESID 27 (K): CA 59.250 59.250 59.777 -0.527 RESID 27 (K): CB 33.730 33.730 32.179 1.551 RESID 27 (K): H 8.560 8.560 8.582 -0.022 RESID 28 (A): N 123.440 123.440 121.515 1.925 RESID 28 (A): HA 4.160 4.160 4.033 0.127 RESID 28 (A): C 180.300 180.300 179.263 1.037 RESID 28 (A): CA 55.370 55.370 55.057 0.313 RESID 28 (A): CB 17.710 17.710 18.264 -0.554 RESID 28 (A): H 8.060 8.060 7.785 0.275 RESID 29 (K): N 119.940 119.940 119.160 0.780 RESID 29 (K): HA 4.207 4.207 3.962 0.245 RESID 29 (K): C 180.320 180.320 178.901 1.419 RESID 29 (K): CA 59.650 59.650 59.556 0.094 RESID 29 (K): CB 33.290 33.290 32.156 1.134 RESID 29 (K): H 7.850 7.850 7.603 0.247 RESID 30 (I): N 121.080 121.080 119.507 1.573 RESID 30 (I): HA 3.507 3.507 3.628 -0.121 RESID 30 (I): C 178.310 178.310 177.544 0.766 RESID 30 (I): CA 66.150 66.150 64.740 1.409 RESID 30 (I): CB 36.800 36.800 37.512 -0.712 RESID 30 (I): H 8.280 8.280 7.316 0.964 RESID 31 (Q): N 123.490 123.490 120.057 3.433 RESID 31 (Q): HA 3.829 3.829 3.912 -0.083 RESID 31 (Q): C 178.890 178.890 178.407 0.483 RESID 31 (Q): CA 60.000 60.000 59.373 0.627 RESID 31 (Q): CB 27.720 27.720 28.399 -0.679 RESID 31 (Q): H 8.580 8.580 8.201 0.379 RESID 32 (D): N 119.360 119.360 118.736 0.624 RESID 32 (D): HA 4.354 4.354 4.382 -0.028 RESID 32 (D): C 177.250 177.250 177.734 -0.484 RESID 32 (D): CA 57.190 57.190 56.741 0.449 RESID 32 (D): CB 40.580 40.580 40.851 -0.271 RESID 32 (D): H 8.010 8.010 8.196 -0.186 RESID 33 (K): N 115.130 115.130 115.346 -0.216 RESID 33 (K): HA 4.337 4.337 4.524 -0.187 RESID 33 (K): C 177.870 177.870 177.473 0.397 RESID 33 (K): CA 58.050 58.050 56.292 1.758 RESID 33 (K): CB 34.170 34.170 33.962 0.208 RESID 33 (K): H 7.430 7.430 7.432 -0.002 RESID 34 (E): N 113.870 113.870 117.840 -3.970 RESID 34 (E): HA 4.625 4.625 4.478 0.147 RESID 34 (E): C 177.840 177.840 177.113 0.727 RESID 34 (E): CA 55.170 55.170 55.650 -0.480 RESID 34 (E): CB 32.660 32.660 31.711 0.949 RESID 34 (E): H 8.740 8.740 8.304 0.436 RESID 35 (G): N 108.650 108.650 107.959 0.691 RESID 35 (G): C 173.960 173.960 174.777 -0.817 RESID 35 (G): CA 46.080 46.080 45.714 0.366 RESID 35 (G): H 8.530 8.530 7.748 0.782 RESID 36 (I): N 119.880 119.880 122.099 -2.219 RESID 36 (I): HA 4.445 4.445 4.132 0.313 RESID 36 (I): C 173.590 173.590 174.183 -0.593 RESID 36 (I): CA 57.750 57.750 58.744 -0.994 RESID 36 (I): CB 40.580 40.580 38.525 2.055 RESID 36 (I): H 6.150 6.150 7.795 -1.645 RESID 37 (P): HA 4.634 4.634 4.775 -0.141 RESID 37 (P): C 176.940 176.940 176.153 0.787 RESID 37 (P): CA 61.660 61.660 61.013 0.647 RESID 37 (P): CB 31.850 31.850 31.524 0.326 RESID 38 (P): HA 4.117 4.117 4.156 -0.039 RESID 38 (P): C 178.320 178.320 178.018 0.302 RESID 38 (P): CA 66.260 66.260 65.586 0.674 RESID 38 (P): CB 32.890 32.890 31.916 0.974 RESID 39 (D): N 113.380 113.380 116.749 -3.369 RESID 39 (D): HA 4.430 4.430 4.304 0.126 RESID 39 (D): C 177.090 177.090 178.282 -1.192 RESID 39 (D): CA 55.640 55.640 57.077 -1.437 RESID 39 (D): CB 39.540 39.540 40.251 -0.711 RESID 39 (D): H 8.550 8.550 8.648 -0.098 RESID 40 (Q): N 116.780 116.780 118.037 -1.257 RESID 40 (Q): HA 4.464 4.464 4.200 0.264 RESID 40 (Q): C 175.380 175.380 176.919 -1.539 RESID 40 (Q): CA 55.640 55.640 57.571 -1.931 RESID 40 (Q): CB 30.140 30.140 29.614 0.526 RESID 40 (Q): H 7.820 7.820 7.944 -0.124 RESID 41 (Q): N 117.720 117.720 119.466 -1.746 RESID 41 (Q): HA 4.244 4.244 4.618 -0.374 RESID 41 (Q): C 176.300 176.300 175.183 1.117 RESID 41 (Q): CA 56.470 56.470 55.962 0.508 RESID 41 (Q): CB 31.650 31.650 29.133 2.517 RESID 41 (Q): H 7.480 7.480 7.637 -0.157 RESID 42 (R): N 122.680 122.680 126.581 -3.901 RESID 42 (R): HA 4.500 4.500 4.588 -0.088 RESID 42 (R): C 174.050 174.050 174.134 -0.084 RESID 42 (R): CA 55.050 55.050 54.724 0.327 RESID 42 (R): CB 31.750 31.750 31.150 0.600 RESID 42 (R): H 8.530 8.530 8.652 -0.122 RESID 43 (L): N 124.040 124.040 127.312 -3.272 RESID 43 (L): C 175.290 175.290 175.710 -0.420 RESID 43 (L): CA 52.980 52.980 54.311 -1.331 RESID 43 (L): CB 45.790 45.790 43.260 2.530 RESID 43 (L): H 8.820 8.820 8.793 0.027 RESID 44 (I): N 121.920 121.920 124.333 -2.413 RESID 44 (I): HA 4.992 4.992 4.704 0.288 RESID 44 (I): C 176.060 176.060 174.061 1.999 RESID 44 (I): CA 58.980 58.980 60.355 -1.375 RESID 44 (I): CB 41.420 41.420 40.842 0.578 RESID 44 (I): H 9.030 9.030 9.160 -0.130 RESID 45 (F): N 125.390 125.390 126.943 -1.553 RESID 45 (F): HA 5.045 5.045 4.956 0.089 RESID 45 (F): C 174.470 174.470 174.415 0.055 RESID 45 (F): CA 57.020 57.020 57.200 -0.180 RESID 45 (F): CB 43.760 43.760 43.008 0.752 RESID 45 (F): H 8.830 8.830 8.681 0.149 RESID 46 (A): N 132.200 132.200 129.363 2.837 RESID 46 (A): HA 3.690 3.690 3.515 0.175 RESID 46 (A): C 177.290 177.290 177.723 -0.433 RESID 46 (A): CA 52.540 52.540 52.453 0.087 RESID 46 (A): CB 16.570 16.570 16.350 0.220 RESID 46 (A): H 8.810 8.810 8.438 0.372 RESID 47 (G): N 102.340 102.340 103.847 -1.507 RESID 47 (G): C 173.810 173.810 173.828 -0.018 RESID 47 (G): CA 45.350 45.350 44.847 0.503 RESID 47 (G): H 8.130 8.130 8.465 -0.335 RESID 48 (K): N 121.570 121.570 121.693 -0.123 RESID 48 (K): HA 4.622 4.622 4.632 -0.010 RESID 48 (K): C 174.700 174.700 175.219 -0.519 RESID 48 (K): CA 54.550 54.550 54.836 -0.286 RESID 48 (K): CB 34.530 34.530 34.509 0.021 RESID 48 (K): H 7.980 7.980 7.588 0.392 RESID 49 (Q): N 122.410 122.410 125.097 -2.687 RESID 49 (Q): HA 4.560 4.560 4.552 0.008 RESID 49 (Q): C 175.670 175.670 175.118 0.552 RESID 49 (Q): CA 55.740 55.740 56.321 -0.581 RESID 49 (Q): CB 29.000 29.000 29.285 -0.285 RESID 49 (Q): H 8.600 8.600 8.510 0.090 RESID 50 (L): N 125.520 125.520 125.491 0.029 RESID 50 (L): HA 4.090 4.090 4.260 -0.170 RESID 50 (L): C 176.660 176.660 176.687 -0.027 RESID 50 (L): CA 54.240 54.240 54.130 0.110 RESID 50 (L): CB 41.570 41.570 42.503 -0.933 RESID 50 (L): H 8.530 8.530 8.062 0.468 RESID 51 (E): N 122.940 122.940 123.216 -0.276 RESID 51 (E): HA 4.488 4.488 4.440 0.048 RESID 51 (E): C 175.870 175.870 176.817 -0.947 RESID 51 (E): CA 55.960 55.960 56.416 -0.456 RESID 51 (E): CB 31.570 31.570 30.533 1.037 RESID 51 (E): H 8.400 8.400 8.336 0.064 RESID 52 (D): N 120.030 120.030 124.263 -4.233 RESID 52 (D): HA 4.359 4.359 4.589 -0.230 RESID 52 (D): C 177.330 177.330 177.891 -0.561 RESID 52 (D): CA 56.960 56.960 56.221 0.739 RESID 52 (D): CB 40.850 40.850 41.087 -0.237 RESID 52 (D): H 8.160 8.160 8.815 -0.655 RESID 53 (G): N 106.660 106.660 108.254 -1.594 RESID 53 (G): C 174.870 174.870 173.865 1.005 RESID 53 (G): CA 45.170 45.170 44.927 0.243 RESID 53 (G): H 9.390 9.390 8.571 0.819 RESID 54 (R): N 119.050 119.050 119.415 -0.365 RESID 54 (R): HA 4.695 4.695 4.612 0.083 RESID 54 (R): C 175.350 175.350 174.578 0.772 RESID 54 (R): CA 54.390 54.390 54.102 0.288 RESID 54 (R): CB 32.650 32.650 34.536 -1.886 RESID 54 (R): H 7.460 7.460 7.766 -0.306 RESID 55 (T): N 108.400 108.400 111.780 -3.380 RESID 55 (T): HA 5.240 5.240 5.252 -0.012 RESID 55 (T): C 176.560 176.560 176.311 0.249 RESID 55 (T): CA 59.690 59.690 59.556 0.134 RESID 55 (T): CB 72.260 72.260 71.007 1.253 RESID 55 (T): H 8.730 8.730 9.072 -0.342 RESID 56 (L): N 117.920 117.920 121.640 -3.720 RESID 56 (L): HA 4.060 4.060 3.867 0.193 RESID 56 (L): C 180.810 180.810 178.784 2.026 RESID 56 (L): CA 58.710 58.710 58.866 -0.156 RESID 56 (L): CB 40.370 40.370 41.279 -0.909 RESID 56 (L): H 8.140 8.140 8.227 -0.087 RESID 57 (S): N 113.330 113.330 113.411 -0.081 RESID 57 (S): HA 4.370 4.370 4.080 0.290 RESID 57 (S): C 178.310 178.310 177.103 1.207 RESID 57 (S): CA 61.080 61.080 61.531 -0.451 RESID 57 (S): CB 62.530 62.530 62.528 0.002 RESID 57 (S): H 8.470 8.470 7.807 0.663 RESID 58 (D): N 124.190 124.190 122.109 2.081 RESID 58 (D): HA 4.296 4.296 4.253 0.043 RESID 58 (D): C 177.400 177.400 177.561 -0.161 RESID 58 (D): CA 57.180 57.180 56.683 0.497 RESID 58 (D): CB 40.100 40.100 40.362 -0.262 RESID 58 (D): H 7.930 7.930 7.616 0.314 RESID 59 (Y): N 115.510 115.510 114.894 0.616 RESID 59 (Y): HA 4.670 4.670 4.676 -0.006 RESID 59 (Y): C 174.700 174.700 175.031 -0.331 RESID 59 (Y): CA 58.250 58.250 56.748 1.502 RESID 59 (Y): CB 40.070 40.070 38.268 1.802 RESID 59 (Y): H 7.250 7.250 7.324 -0.074 RESID 60 (N): N 115.900 115.900 117.464 -1.564 RESID 60 (N): HA 4.355 4.355 4.383 -0.028 RESID 60 (N): C 174.340 174.340 174.702 -0.362 RESID 60 (N): CA 54.120 54.120 54.405 -0.285 RESID 60 (N): CB 37.410 37.410 37.670 -0.260 RESID 60 (N): H 8.150 8.150 7.961 0.189 RESID 61 (I): N 118.600 118.600 119.393 -0.793 RESID 61 (I): HA 3.393 3.393 3.724 -0.331 RESID 61 (I): C 174.610 174.610 175.607 -0.997 RESID 61 (I): CA 62.420 62.420 61.417 1.003 RESID 61 (I): CB 36.740 36.740 36.629 0.111 RESID 61 (I): H 7.250 7.250 7.871 -0.621 RESID 62 (Q): N 124.740 124.740 125.430 -0.690 RESID 62 (Q): HA 4.506 4.506 4.668 -0.162 RESID 62 (Q): C 175.970 175.970 175.163 0.807 RESID 62 (Q): CA 53.660 53.660 53.774 -0.114 RESID 62 (Q): CB 31.650 31.650 31.239 0.411 RESID 62 (Q): H 7.610 7.610 8.038 -0.428 RESID 63 (K): N 120.300 120.300 121.939 -1.639 RESID 63 (K): HA 4.001 4.001 3.821 0.180 RESID 63 (K): C 175.810 175.810 176.873 -1.063 RESID 63 (K): CA 57.790 57.790 58.342 -0.552 RESID 63 (K): CB 32.650 32.650 32.063 0.587 RESID 63 (K): H 8.490 8.490 8.615 -0.125 RESID 64 (E): N 113.950 113.950 120.362 -6.412 RESID 64 (E): HA 3.465 3.465 3.729 -0.264 RESID 64 (E): C 175.250 175.250 175.626 -0.376 RESID 64 (E): CA 57.890 57.890 57.775 0.115 RESID 64 (E): CB 25.900 25.900 28.633 -2.733 RESID 64 (E): H 9.280 9.280 8.489 0.791 RESID 65 (S): N 114.730 114.730 113.794 0.936 RESID 65 (S): HA 4.640 4.640 4.628 0.012 RESID 65 (S): C 172.160 172.160 174.276 -2.116 RESID 65 (S): CA 60.890 60.890 59.419 1.471 RESID 65 (S): CB 64.910 64.910 64.690 0.220 RESID 65 (S): H 7.670 7.670 7.449 0.221 RESID 66 (T): N 117.110 117.110 120.325 -3.215 RESID 66 (T): HA 5.270 5.270 5.146 0.124 RESID 66 (T): C 173.950 173.950 174.295 -0.345 RESID 66 (T): CA 62.340 62.340 61.938 0.402 RESID 66 (T): CB 70.080 70.080 70.056 0.024 RESID 66 (T): H 8.730 8.730 8.486 0.244 RESID 67 (L): N 127.110 127.110 127.567 -0.457 RESID 67 (L): HA 5.060 5.060 4.993 0.067 RESID 67 (L): C 175.770 175.770 175.216 0.554 RESID 67 (L): CA 53.900 53.900 53.945 -0.045 RESID 67 (L): CB 44.260 44.260 44.341 -0.081 RESID 67 (L): H 9.410 9.410 8.565 0.845 RESID 68 (H): N 118.380 118.380 118.834 -0.454 RESID 68 (H): HA 5.240 5.240 5.527 -0.287 RESID 68 (H): C 173.150 173.150 173.887 -0.737 RESID 68 (H): CA 55.000 55.000 54.409 0.591 RESID 68 (H): CB 30.530 30.530 33.452 -2.922 RESID 68 (H): H 9.230 9.230 8.914 0.316 RESID 69 (L): N 124.460 124.460 127.028 -2.568 RESID 69 (L): HA 5.190 5.190 5.051 0.139 RESID 69 (L): C 175.270 175.270 174.421 0.849 RESID 69 (L): CA 53.890 53.890 53.442 0.448 RESID 69 (L): CB 44.380 44.380 45.157 -0.777 RESID 69 (L): H 8.340 8.340 7.633 0.707 RESID 70 (V): N 126.940 126.940 121.131 5.809 RESID 70 (V): HA 4.350 4.350 4.775 -0.425 RESID 70 (V): C 174.000 174.000 174.237 -0.237 RESID 70 (V): CA 60.800 60.800 59.238 1.562 RESID 70 (V): CB 34.910 34.910 35.260 -0.350 RESID 70 (V): H 9.200 9.200 8.971 0.229 RESID 71 (L): N 123.130 123.130 119.769 3.361 RESID 71 (L): HA 5.060 5.060 5.148 -0.088 RESID 71 (L): C 177.830 177.830 177.248 0.582 RESID 71 (L): CA 53.940 53.940 53.607 0.333 RESID 71 (L): CB 42.850 42.850 42.865 -0.016 RESID 71 (L): H 8.120 8.120 8.294 -0.174 RESID 72 (R): N 123.490 123.490 123.956 -0.466 RESID 72 (R): HA 4.301 4.301 4.348 -0.047 RESID 72 (R): C 175.350 175.350 175.081 0.269 RESID 72 (R): CA 55.610 55.610 57.202 -1.592 RESID 72 (R): CB 31.350 31.350 30.836 0.514 RESID 72 (R): H 8.580 8.580 8.376 0.204 N HA C CA CB H RESID 3 (I): 1.528 0.035 -0.843 -0.476 0.429 -0.031 RESID 4 (F): -1.774 0.138 0.198 0.077 -0.610 0.276 RESID 5 (V): -0.428 -0.130 -1.021 -0.791 1.581 0.492 RESID 6 (K): -1.332 0.105 0.937 -0.906 0.623 0.024 RESID 7 (T): 1.307 0.394 1.046 0.906 -1.222 0.126 RESID 8 (L): -2.808 0.161 1.667 -0.016 -0.269 -0.009 RESID 9 (T): -2.525 -0.018 0.086 -0.069 -0.611 0.083 RESID 10 (G): -2.263 ----- 0.575 0.413 ----- -0.098 RESID 11 (K): 0.863 -0.409 0.808 1.689 -1.395 -0.374 RESID 12 (T): 3.124 0.306 0.193 0.396 0.092 0.287 RESID 13 (I): -0.441 0.096 -0.007 -0.325 -0.335 0.593 RESID 14 (T): -0.914 0.325 -0.341 -0.869 0.129 0.190 RESID 15 (L): -2.600 0.195 -1.118 -1.093 3.843 0.079 RESID 16 (E): -0.729 -0.011 -0.091 -0.983 -1.899 -0.605 RESID 17 (V): -2.854 -0.018 -0.253 -0.633 0.782 0.163 RESID 18 (E): 0.272 0.227 0.865 -0.359 -0.498 -0.118 RESID 19 (P): ----- 0.011 -2.791 -0.655 0.001 ----- RESID 20 (S): -5.671 0.124 0.067 -2.251 0.645 -0.923 RESID 21 (D): -1.285 -0.014 0.443 0.520 -0.396 0.409 RESID 22 (T): -5.157 0.356 0.614 -2.112 1.581 -0.362 RESID 23 (I): -3.773 -0.065 1.465 -0.717 -2.058 -0.542 RESID 24 (E): 1.892 -0.091 0.194 0.970 -0.848 1.583 RESID 25 (N): 1.876 0.074 0.758 -0.132 -0.268 0.205 RESID 26 (V): 1.303 -0.355 0.296 2.258 -1.136 0.022 RESID 27 (K): -1.278 0.483 1.845 -0.527 1.551 -0.022 RESID 28 (A): 1.925 0.127 1.037 0.313 -0.554 0.275 RESID 29 (K): 0.780 0.245 1.419 0.094 1.134 0.247 RESID 30 (I): 1.573 -0.121 0.766 1.409 -0.712 0.964 RESID 31 (Q): 3.433 -0.083 0.483 0.627 -0.679 0.379 RESID 32 (D): 0.624 -0.028 -0.484 0.449 -0.271 -0.186 RESID 33 (K): -0.216 -0.187 0.397 1.758 0.208 -0.002 RESID 34 (E): -3.970 0.147 0.727 -0.480 0.949 0.436 RESID 35 (G): 0.691 ----- -0.817 0.366 ----- 0.782 RESID 36 (I): -2.219 0.313 -0.593 -0.994 2.055 -1.645 RESID 37 (P): ----- -0.141 0.787 0.647 0.326 ----- RESID 38 (P): ----- -0.039 0.302 0.674 0.974 ----- RESID 39 (D): -3.369 0.126 -1.192 -1.437 -0.711 -0.098 RESID 40 (Q): -1.257 0.264 -1.539 -1.931 0.526 -0.124 RESID 41 (Q): -1.746 -0.374 1.117 0.508 2.517 -0.157 RESID 42 (R): -3.901 -0.088 -0.084 0.327 0.600 -0.122 RESID 43 (L): -3.272 ----- -0.420 -1.331 2.530 0.027 RESID 44 (I): -2.413 0.288 1.999 -1.375 0.578 -0.130 RESID 45 (F): -1.553 0.089 0.055 -0.180 0.752 0.149 RESID 46 (A): 2.837 0.175 -0.433 0.087 0.220 0.372 RESID 47 (G): -1.507 ----- -0.018 0.503 ----- -0.335 RESID 48 (K): -0.123 -0.010 -0.519 -0.286 0.021 0.392 RESID 49 (Q): -2.687 0.008 0.552 -0.581 -0.285 0.090 RESID 50 (L): 0.029 -0.170 -0.027 0.110 -0.933 0.468 RESID 51 (E): -0.276 0.048 -0.947 -0.456 1.037 0.064 RESID 52 (D): -4.233 -0.230 -0.561 0.739 -0.237 -0.655 RESID 53 (G): -1.594 ----- 1.005 0.243 ----- 0.819 RESID 54 (R): -0.365 0.083 0.772 0.288 -1.886 -0.306 RESID 55 (T): -3.380 -0.012 0.249 0.134 1.253 -0.342 RESID 56 (L): -3.720 0.193 2.026 -0.156 -0.909 -0.087 RESID 57 (S): -0.081 0.290 1.207 -0.451 0.002 0.663 RESID 58 (D): 2.081 0.043 -0.161 0.497 -0.262 0.314 RESID 59 (Y): 0.616 -0.006 -0.331 1.502 1.802 -0.074 RESID 60 (N): -1.564 -0.028 -0.362 -0.285 -0.260 0.189 RESID 61 (I): -0.793 -0.331 -0.997 1.003 0.111 -0.621 RESID 62 (Q): -0.690 -0.162 0.807 -0.114 0.411 -0.428 RESID 63 (K): -1.639 0.180 -1.063 -0.552 0.587 -0.125 RESID 64 (E): -6.412 -0.264 -0.376 0.115 -2.733 0.791 RESID 65 (S): 0.936 0.012 -2.116 1.471 0.220 0.221 RESID 66 (T): -3.215 0.124 -0.345 0.402 0.024 0.244 RESID 67 (L): -0.457 0.067 0.554 -0.045 -0.081 0.845 RESID 68 (H): -0.454 -0.287 -0.737 0.591 -2.922 0.316 RESID 69 (L): -2.568 0.139 0.849 0.448 -0.777 0.707 RESID 70 (V): 5.809 -0.425 -0.237 1.562 -0.350 0.229 RESID 71 (L): 3.361 -0.088 0.582 0.333 -0.016 -0.174 RESID 72 (R): -0.466 -0.047 0.269 -1.592 0.514 0.204 DATA CS_STAT_INFO N RMS: 2.485 ppm Count: 68 Average Difference: 0.823 +/- 2.363 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 74 Average Difference: -0.049 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.922 ppm Count: 71 Average Difference: -0.145 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 0.903 ppm Count: 71 Average Difference: 0.008 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 1.167 ppm Count: 67 Average Difference: -0.072 +/- 1.174 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 68 Average Difference: -0.096 +/- 0.476 ppm ############################################################################ For conformer 48: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 118.239 4.981 RESID 2 (Q): HA 5.249 5.249 5.263 -0.014 RESID 2 (Q): C 175.920 175.920 174.287 1.633 RESID 2 (Q): CA 55.080 55.080 54.969 0.111 RESID 2 (Q): CB 30.760 30.760 33.309 -2.549 RESID 2 (Q): H 8.900 8.900 8.562 0.338 RESID 3 (I): N 115.340 115.340 115.694 -0.354 RESID 3 (I): HA 4.213 4.213 4.356 -0.143 RESID 3 (I): C 172.450 172.450 173.361 -0.911 RESID 3 (I): CA 59.570 59.570 59.571 -0.001 RESID 3 (I): CB 42.210 42.210 41.478 0.732 RESID 3 (I): H 8.320 8.320 8.839 -0.519 RESID 4 (F): N 118.110 118.110 119.321 -1.211 RESID 4 (F): HA 5.630 5.630 5.280 0.350 RESID 4 (F): C 175.320 175.320 175.436 -0.116 RESID 4 (F): CA 55.210 55.210 55.397 -0.187 RESID 4 (F): CB 41.480 41.480 42.032 -0.552 RESID 4 (F): H 8.610 8.610 8.727 -0.117 RESID 5 (V): N 121.000 121.000 121.634 -0.634 RESID 5 (V): HA 4.725 4.725 4.919 -0.194 RESID 5 (V): C 174.870 174.870 175.003 -0.133 RESID 5 (V): CA 60.620 60.620 61.242 -0.622 RESID 5 (V): CB 34.230 34.230 33.414 0.815 RESID 5 (V): H 9.300 9.300 8.964 0.336 RESID 6 (K): N 127.520 127.520 127.464 0.056 RESID 6 (K): HA 5.367 5.367 5.170 0.197 RESID 6 (K): C 177.140 177.140 176.192 0.948 RESID 6 (K): CA 54.520 54.520 54.171 0.349 RESID 6 (K): CB 35.050 35.050 35.257 -0.207 RESID 6 (K): H 8.820 8.820 9.042 -0.222 RESID 7 (T): N 115.400 115.400 113.201 2.199 RESID 7 (T): HA 4.970 4.970 4.466 0.504 RESID 7 (T): C 176.910 176.910 176.334 0.576 RESID 7 (T): CA 60.470 60.470 60.018 0.452 RESID 7 (T): CB 70.630 70.630 70.483 0.147 RESID 7 (T): H 8.730 8.730 8.066 0.664 RESID 8 (L): N 121.330 121.330 120.040 1.290 RESID 8 (L): HA 4.310 4.310 4.210 0.100 RESID 8 (L): C 178.800 178.800 177.811 0.989 RESID 8 (L): CA 57.580 57.580 57.877 -0.297 RESID 8 (L): CB 41.970 41.970 41.661 0.309 RESID 8 (L): H 9.100 9.100 8.926 0.174 RESID 9 (T): N 105.590 105.590 107.221 -1.631 RESID 9 (T): HA 4.428 4.428 4.355 0.073 RESID 9 (T): C 175.520 175.520 175.524 -0.004 RESID 9 (T): CA 61.400 61.400 61.602 -0.202 RESID 9 (T): CB 69.140 69.140 68.705 0.435 RESID 9 (T): H 7.630 7.630 7.595 0.035 RESID 10 (G): N 108.890 108.890 111.095 -2.205 RESID 10 (G): C 174.070 174.070 174.172 -0.102 RESID 10 (G): CA 45.460 45.460 45.152 0.308 RESID 10 (G): H 7.810 7.810 7.449 0.361 RESID 11 (K): N 121.600 121.600 122.566 -0.966 RESID 11 (K): HA 4.361 4.361 4.227 0.134 RESID 11 (K): C 175.940 175.940 175.598 0.342 RESID 11 (K): CA 56.280 56.280 56.833 -0.553 RESID 11 (K): CB 33.200 33.200 33.032 0.168 RESID 11 (K): H 7.280 7.280 7.739 -0.459 RESID 12 (T): N 120.440 120.440 120.493 -0.053 RESID 12 (T): HA 5.046 5.046 5.163 -0.117 RESID 12 (T): C 174.320 174.320 174.443 -0.123 RESID 12 (T): CA 62.390 62.390 61.749 0.640 RESID 12 (T): CB 69.910 69.910 70.219 -0.309 RESID 12 (T): H 8.650 8.650 8.252 0.398 RESID 13 (I): N 127.110 127.110 122.609 4.501 RESID 13 (I): HA 4.544 4.544 4.727 -0.183 RESID 13 (I): C 175.220 175.220 174.478 0.742 RESID 13 (I): CA 59.980 59.980 59.355 0.625 RESID 13 (I): CB 40.950 40.950 40.976 -0.026 RESID 13 (I): H 9.450 9.450 9.198 0.252 RESID 14 (T): N 121.520 121.520 120.371 1.149 RESID 14 (T): HA 4.964 4.964 4.979 -0.015 RESID 14 (T): C 173.790 173.790 173.968 -0.178 RESID 14 (T): CA 61.940 61.940 61.671 0.269 RESID 14 (T): CB 69.650 69.650 70.006 -0.356 RESID 14 (T): H 8.710 8.710 8.424 0.286 RESID 15 (L): N 124.800 124.800 125.253 -0.453 RESID 15 (L): HA 4.780 4.780 4.900 -0.120 RESID 15 (L): C 174.670 174.670 174.837 -0.167 RESID 15 (L): CA 52.830 52.830 53.851 -1.021 RESID 15 (L): CB 47.070 47.070 45.982 1.088 RESID 15 (L): H 8.710 8.710 8.345 0.365 RESID 16 (E): N 122.160 122.160 122.861 -0.701 RESID 16 (E): HA 4.917 4.917 5.177 -0.260 RESID 16 (E): C 175.860 175.860 176.008 -0.148 RESID 16 (E): CA 54.820 54.820 54.851 -0.031 RESID 16 (E): CB 29.450 29.450 30.670 -1.220 RESID 16 (E): H 8.140 8.140 8.625 -0.485 RESID 17 (V): N 117.210 117.210 118.126 -0.916 RESID 17 (V): HA 4.714 4.714 4.691 0.023 RESID 17 (V): C 174.160 174.160 175.303 -1.143 RESID 17 (V): CA 58.430 58.430 59.965 -1.535 RESID 17 (V): CB 36.400 36.400 35.214 1.187 RESID 17 (V): H 8.900 8.900 8.166 0.734 RESID 18 (E): N 118.990 118.990 121.848 -2.858 RESID 18 (E): HA 5.079 5.079 4.842 0.237 RESID 18 (E): C 176.160 176.160 176.607 -0.447 RESID 18 (E): CA 52.720 52.720 52.367 0.353 RESID 18 (E): CB 30.310 30.310 30.762 -0.452 RESID 18 (E): H 8.640 8.640 8.765 -0.125 RESID 19 (P): HA 4.141 4.141 4.288 -0.147 RESID 19 (P): C 175.310 175.310 177.003 -1.693 RESID 19 (P): CA 65.470 65.470 65.042 0.428 RESID 19 (P): CB 31.950 31.950 32.078 -0.128 RESID 20 (S): N 103.400 103.400 110.197 -6.797 RESID 20 (S): HA 4.370 4.370 4.396 -0.026 RESID 20 (S): C 174.660 174.660 174.489 0.171 RESID 20 (S): CA 57.400 57.400 57.597 -0.197 RESID 20 (S): CB 63.370 63.370 63.184 0.186 RESID 20 (S): H 7.040 7.040 7.799 -0.759 RESID 21 (D): N 123.480 123.480 125.093 -1.613 RESID 21 (D): HA 4.695 4.695 4.568 0.127 RESID 21 (D): C 176.360 176.360 175.805 0.555 RESID 21 (D): CA 55.700 55.700 55.974 -0.274 RESID 21 (D): CB 40.800 40.800 41.792 -0.993 RESID 21 (D): H 8.030 8.030 7.983 0.047 RESID 22 (T): N 108.800 108.800 112.947 -4.147 RESID 22 (T): HA 4.920 4.920 4.726 0.194 RESID 22 (T): C 176.750 176.750 175.658 1.092 RESID 22 (T): CA 59.690 59.690 60.866 -1.176 RESID 22 (T): CB 71.200 71.200 70.698 0.502 RESID 22 (T): H 7.900 7.900 8.263 -0.363 RESID 23 (I): N 121.190 121.190 122.232 -1.042 RESID 23 (I): HA 3.657 3.657 3.794 -0.137 RESID 23 (I): C 179.040 179.040 177.904 1.136 RESID 23 (I): CA 62.260 62.260 62.355 -0.095 RESID 23 (I): CB 34.350 34.350 36.338 -1.988 RESID 23 (I): H 8.560 8.560 8.848 -0.288 RESID 24 (E): N 120.830 120.830 120.254 0.576 RESID 24 (E): HA 3.917 3.917 3.922 -0.005 RESID 24 (E): C 178.640 178.640 178.511 0.129 RESID 24 (E): CA 60.220 60.220 60.227 -0.007 RESID 24 (E): CB 28.280 28.280 29.461 -1.181 RESID 24 (E): H 9.760 9.760 7.887 1.873 RESID 25 (N): N 120.570 120.570 117.069 3.501 RESID 25 (N): HA 4.525 4.525 4.533 -0.008 RESID 25 (N): C 178.380 178.380 178.105 0.275 RESID 25 (N): CA 56.060 56.060 56.134 -0.074 RESID 25 (N): CB 38.450 38.450 38.273 0.177 RESID 25 (N): H 7.920 7.920 7.560 0.360 RESID 26 (V): N 121.710 121.710 118.582 3.128 RESID 26 (V): HA 3.397 3.397 3.543 -0.146 RESID 26 (V): C 177.950 177.950 177.919 0.031 RESID 26 (V): CA 67.660 67.660 66.141 1.519 RESID 26 (V): CB 30.840 30.840 30.303 0.537 RESID 26 (V): H 8.070 8.070 8.366 -0.296 RESID 27 (K): N 118.860 118.860 120.402 -1.542 RESID 27 (K): HA 4.580 4.580 4.314 0.266 RESID 27 (K): C 180.550 180.550 179.345 1.205 RESID 27 (K): CA 59.250 59.250 59.285 -0.035 RESID 27 (K): CB 33.730 33.730 32.256 1.474 RESID 27 (K): H 8.560 8.560 7.501 1.059 RESID 28 (A): N 123.440 123.440 120.733 2.707 RESID 28 (A): HA 4.160 4.160 4.060 0.100 RESID 28 (A): C 180.300 180.300 178.761 1.539 RESID 28 (A): CA 55.370 55.370 55.053 0.317 RESID 28 (A): CB 17.710 17.710 18.454 -0.744 RESID 28 (A): H 8.060 8.060 8.074 -0.014 RESID 29 (K): N 119.940 119.940 118.557 1.383 RESID 29 (K): HA 4.207 4.207 4.188 0.019 RESID 29 (K): C 180.320 180.320 178.851 1.469 RESID 29 (K): CA 59.650 59.650 58.559 1.091 RESID 29 (K): CB 33.290 33.290 32.569 0.721 RESID 29 (K): H 7.850 7.850 7.202 0.648 RESID 30 (I): N 121.080 121.080 120.761 0.319 RESID 30 (I): HA 3.507 3.507 3.581 -0.074 RESID 30 (I): C 178.310 178.310 177.425 0.885 RESID 30 (I): CA 66.150 66.150 65.048 1.102 RESID 30 (I): CB 36.800 36.800 36.737 0.063 RESID 30 (I): H 8.280 8.280 8.404 -0.124 RESID 31 (Q): N 123.490 123.490 120.059 3.431 RESID 31 (Q): HA 3.829 3.829 3.999 -0.170 RESID 31 (Q): C 178.890 178.890 178.443 0.447 RESID 31 (Q): CA 60.000 60.000 59.219 0.781 RESID 31 (Q): CB 27.720 27.720 28.290 -0.570 RESID 31 (Q): H 8.580 8.580 8.145 0.435 RESID 32 (D): N 119.360 119.360 119.056 0.304 RESID 32 (D): HA 4.354 4.354 4.326 0.028 RESID 32 (D): C 177.250 177.250 177.794 -0.544 RESID 32 (D): CA 57.190 57.190 57.106 0.084 RESID 32 (D): CB 40.580 40.580 40.782 -0.202 RESID 32 (D): H 8.010 8.010 7.858 0.152 RESID 33 (K): N 115.130 115.130 117.538 -2.408 RESID 33 (K): HA 4.337 4.337 4.306 0.031 RESID 33 (K): C 177.870 177.870 178.298 -0.428 RESID 33 (K): CA 58.050 58.050 57.594 0.456 RESID 33 (K): CB 34.170 34.170 33.053 1.117 RESID 33 (K): H 7.430 7.430 7.627 -0.197 RESID 34 (E): N 113.870 113.870 115.137 -1.267 RESID 34 (E): HA 4.625 4.625 4.467 0.158 RESID 34 (E): C 177.840 177.840 177.529 0.311 RESID 34 (E): CA 55.170 55.170 56.055 -0.885 RESID 34 (E): CB 32.660 32.660 32.133 0.527 RESID 34 (E): H 8.740 8.740 8.060 0.680 RESID 35 (G): N 108.650 108.650 110.084 -1.434 RESID 35 (G): C 173.960 173.960 174.186 -0.226 RESID 35 (G): CA 46.080 46.080 46.011 0.069 RESID 35 (G): H 8.530 8.530 8.396 0.134 RESID 36 (I): N 119.880 119.880 116.159 3.721 RESID 36 (I): HA 4.445 4.445 4.561 -0.116 RESID 36 (I): C 173.590 173.590 173.518 0.072 RESID 36 (I): CA 57.750 57.750 57.356 0.394 RESID 36 (I): CB 40.580 40.580 38.619 1.961 RESID 36 (I): H 6.150 6.150 7.273 -1.123 RESID 37 (P): HA 4.634 4.634 4.918 -0.284 RESID 37 (P): C 176.940 176.940 176.212 0.728 RESID 37 (P): CA 61.660 61.660 60.758 0.902 RESID 37 (P): CB 31.850 31.850 31.242 0.608 RESID 38 (P): HA 4.117 4.117 4.106 0.011 RESID 38 (P): C 178.320 178.320 178.419 -0.099 RESID 38 (P): CA 66.260 66.260 66.028 0.232 RESID 38 (P): CB 32.890 32.890 31.889 1.001 RESID 39 (D): N 113.380 113.380 115.989 -2.609 RESID 39 (D): HA 4.430 4.430 4.317 0.113 RESID 39 (D): C 177.090 177.090 177.792 -0.702 RESID 39 (D): CA 55.640 55.640 56.726 -1.086 RESID 39 (D): CB 39.540 39.540 40.352 -0.812 RESID 39 (D): H 8.550 8.550 8.734 -0.184 RESID 40 (Q): N 116.780 116.780 117.019 -0.239 RESID 40 (Q): HA 4.464 4.464 4.220 0.244 RESID 40 (Q): C 175.380 175.380 176.324 -0.944 RESID 40 (Q): CA 55.640 55.640 56.507 -0.867 RESID 40 (Q): CB 30.140 30.140 29.569 0.571 RESID 40 (Q): H 7.820 7.820 7.858 -0.038 RESID 41 (Q): N 117.720 117.720 119.407 -1.687 RESID 41 (Q): HA 4.244 4.244 4.459 -0.215 RESID 41 (Q): C 176.300 176.300 175.467 0.833 RESID 41 (Q): CA 56.470 56.470 56.835 -0.365 RESID 41 (Q): CB 31.650 31.650 29.293 2.357 RESID 41 (Q): H 7.480 7.480 7.455 0.025 RESID 42 (R): N 122.680 122.680 121.599 1.081 RESID 42 (R): HA 4.500 4.500 4.657 -0.157 RESID 42 (R): C 174.050 174.050 175.072 -1.022 RESID 42 (R): CA 55.050 55.050 53.436 1.614 RESID 42 (R): CB 31.750 31.750 32.704 -0.954 RESID 42 (R): H 8.530 8.530 8.766 -0.236 RESID 43 (L): N 124.040 124.040 124.591 -0.551 RESID 43 (L): C 175.290 175.290 176.126 -0.836 RESID 43 (L): CA 52.980 52.980 54.679 -1.699 RESID 43 (L): CB 45.790 45.790 43.476 2.314 RESID 43 (L): H 8.820 8.820 8.741 0.079 RESID 44 (I): N 121.920 121.920 120.199 1.721 RESID 44 (I): HA 4.992 4.992 4.770 0.222 RESID 44 (I): C 176.060 176.060 174.504 1.556 RESID 44 (I): CA 58.980 58.980 60.463 -1.483 RESID 44 (I): CB 41.420 41.420 42.130 -0.710 RESID 44 (I): H 9.030 9.030 8.461 0.569 RESID 45 (F): N 125.390 125.390 126.434 -1.044 RESID 45 (F): HA 5.045 5.045 4.988 0.057 RESID 45 (F): C 174.470 174.470 174.613 -0.143 RESID 45 (F): CA 57.020 57.020 56.433 0.587 RESID 45 (F): CB 43.760 43.760 43.033 0.727 RESID 45 (F): H 8.830 8.830 8.981 -0.151 RESID 46 (A): N 132.200 132.200 129.862 2.338 RESID 46 (A): HA 3.690 3.690 3.758 -0.068 RESID 46 (A): C 177.290 177.290 177.893 -0.603 RESID 46 (A): CA 52.540 52.540 52.295 0.245 RESID 46 (A): CB 16.570 16.570 16.694 -0.124 RESID 46 (A): H 8.810 8.810 8.652 0.158 RESID 47 (G): N 102.340 102.340 104.387 -2.047 RESID 47 (G): C 173.810 173.810 174.263 -0.453 RESID 47 (G): CA 45.350 45.350 45.127 0.223 RESID 47 (G): H 8.130 8.130 8.500 -0.370 RESID 48 (K): N 121.570 121.570 121.596 -0.026 RESID 48 (K): HA 4.622 4.622 4.687 -0.065 RESID 48 (K): C 174.700 174.700 175.378 -0.678 RESID 48 (K): CA 54.550 54.550 55.045 -0.495 RESID 48 (K): CB 34.530 34.530 34.449 0.081 RESID 48 (K): H 7.980 7.980 8.177 -0.197 RESID 49 (Q): N 122.410 122.410 125.846 -3.436 RESID 49 (Q): HA 4.560 4.560 4.476 0.084 RESID 49 (Q): C 175.670 175.670 175.720 -0.050 RESID 49 (Q): CA 55.740 55.740 55.845 -0.105 RESID 49 (Q): CB 29.000 29.000 29.583 -0.583 RESID 49 (Q): H 8.600 8.600 8.730 -0.130 RESID 50 (L): N 125.520 125.520 129.000 -3.480 RESID 50 (L): HA 4.090 4.090 4.058 0.032 RESID 50 (L): C 176.660 176.660 175.729 0.931 RESID 50 (L): CA 54.240 54.240 54.753 -0.513 RESID 50 (L): CB 41.570 41.570 40.422 1.148 RESID 50 (L): H 8.530 8.530 8.946 -0.416 RESID 51 (E): N 122.940 122.940 124.394 -1.454 RESID 51 (E): HA 4.488 4.488 4.569 -0.081 RESID 51 (E): C 175.870 175.870 176.461 -0.591 RESID 51 (E): CA 55.960 55.960 54.393 1.567 RESID 51 (E): CB 31.570 31.570 32.091 -0.521 RESID 51 (E): H 8.400 8.400 7.979 0.421 RESID 52 (D): N 120.030 120.030 120.455 -0.425 RESID 52 (D): HA 4.359 4.359 4.596 -0.237 RESID 52 (D): C 177.330 177.330 177.014 0.316 RESID 52 (D): CA 56.960 56.960 55.414 1.546 RESID 52 (D): CB 40.850 40.850 40.957 -0.107 RESID 52 (D): H 8.160 8.160 8.722 -0.562 RESID 53 (G): N 106.660 106.660 106.500 0.160 RESID 53 (G): C 174.870 174.870 173.986 0.884 RESID 53 (G): CA 45.170 45.170 44.934 0.236 RESID 53 (G): H 9.390 9.390 8.580 0.810 RESID 54 (R): N 119.050 119.050 119.895 -0.845 RESID 54 (R): HA 4.695 4.695 4.693 0.002 RESID 54 (R): C 175.350 175.350 174.617 0.733 RESID 54 (R): CA 54.390 54.390 53.813 0.577 RESID 54 (R): CB 32.650 32.650 33.807 -1.157 RESID 54 (R): H 7.460 7.460 7.671 -0.211 RESID 55 (T): N 108.400 108.400 112.835 -4.435 RESID 55 (T): HA 5.240 5.240 4.684 0.556 RESID 55 (T): C 176.560 176.560 176.194 0.366 RESID 55 (T): CA 59.690 59.690 61.159 -1.469 RESID 55 (T): CB 72.260 72.260 70.230 2.030 RESID 55 (T): H 8.730 8.730 8.709 0.021 RESID 56 (L): N 117.920 117.920 121.719 -3.799 RESID 56 (L): HA 4.060 4.060 4.056 0.004 RESID 56 (L): C 180.810 180.810 178.882 1.928 RESID 56 (L): CA 58.710 58.710 58.208 0.502 RESID 56 (L): CB 40.370 40.370 41.442 -1.072 RESID 56 (L): H 8.140 8.140 8.105 0.035 RESID 57 (S): N 113.330 113.330 115.281 -1.951 RESID 57 (S): HA 4.370 4.370 4.206 0.164 RESID 57 (S): C 178.310 178.310 176.743 1.567 RESID 57 (S): CA 61.080 61.080 62.203 -1.123 RESID 57 (S): CB 62.530 62.530 62.834 -0.304 RESID 57 (S): H 8.470 8.470 8.409 0.061 RESID 58 (D): N 124.190 124.190 121.087 3.103 RESID 58 (D): HA 4.296 4.296 4.268 0.028 RESID 58 (D): C 177.400 177.400 176.531 0.869 RESID 58 (D): CA 57.180 57.180 56.576 0.604 RESID 58 (D): CB 40.100 40.100 40.225 -0.125 RESID 58 (D): H 7.930 7.930 7.921 0.009 RESID 59 (Y): N 115.510 115.510 113.272 2.238 RESID 59 (Y): HA 4.670 4.670 4.668 0.002 RESID 59 (Y): C 174.700 174.700 175.267 -0.567 RESID 59 (Y): CA 58.250 58.250 57.435 0.815 RESID 59 (Y): CB 40.070 40.070 39.364 0.706 RESID 59 (Y): H 7.250 7.250 7.237 0.013 RESID 60 (N): N 115.900 115.900 117.801 -1.901 RESID 60 (N): HA 4.355 4.355 4.382 -0.027 RESID 60 (N): C 174.340 174.340 174.422 -0.082 RESID 60 (N): CA 54.120 54.120 54.170 -0.050 RESID 60 (N): CB 37.410 37.410 37.783 -0.373 RESID 60 (N): H 8.150 8.150 7.960 0.190 RESID 61 (I): N 118.600 118.600 120.167 -1.567 RESID 61 (I): HA 3.393 3.393 3.768 -0.375 RESID 61 (I): C 174.610 174.610 174.630 -0.020 RESID 61 (I): CA 62.420 62.420 61.531 0.889 RESID 61 (I): CB 36.740 36.740 37.257 -0.517 RESID 61 (I): H 7.250 7.250 7.671 -0.421 RESID 62 (Q): N 124.740 124.740 126.070 -1.330 RESID 62 (Q): HA 4.506 4.506 4.669 -0.163 RESID 62 (Q): C 175.970 175.970 176.021 -0.051 RESID 62 (Q): CA 53.660 53.660 53.581 0.079 RESID 62 (Q): CB 31.650 31.650 31.441 0.209 RESID 62 (Q): H 7.610 7.610 7.969 -0.359 RESID 63 (K): N 120.300 120.300 121.524 -1.224 RESID 63 (K): HA 4.001 4.001 4.025 -0.024 RESID 63 (K): C 175.810 175.810 176.403 -0.593 RESID 63 (K): CA 57.790 57.790 57.566 0.224 RESID 63 (K): CB 32.650 32.650 31.580 1.070 RESID 63 (K): H 8.490 8.490 8.647 -0.157 RESID 64 (E): N 113.950 113.950 120.518 -6.568 RESID 64 (E): HA 3.465 3.465 3.465 0.000 RESID 64 (E): C 175.250 175.250 175.786 -0.536 RESID 64 (E): CA 57.890 57.890 57.678 0.212 RESID 64 (E): CB 25.900 25.900 28.245 -2.345 RESID 64 (E): H 9.280 9.280 8.919 0.361 RESID 65 (S): N 114.730 114.730 113.873 0.857 RESID 65 (S): HA 4.640 4.640 4.575 0.065 RESID 65 (S): C 172.160 172.160 173.953 -1.793 RESID 65 (S): CA 60.890 60.890 59.694 1.196 RESID 65 (S): CB 64.910 64.910 64.404 0.506 RESID 65 (S): H 7.670 7.670 7.873 -0.203 RESID 66 (T): N 117.110 117.110 117.099 0.011 RESID 66 (T): HA 5.270 5.270 5.301 -0.031 RESID 66 (T): C 173.950 173.950 174.099 -0.149 RESID 66 (T): CA 62.340 62.340 61.984 0.356 RESID 66 (T): CB 70.080 70.080 70.331 -0.251 RESID 66 (T): H 8.730 8.730 8.243 0.487 RESID 67 (L): N 127.110 127.110 126.349 0.761 RESID 67 (L): HA 5.060 5.060 4.947 0.113 RESID 67 (L): C 175.770 175.770 175.128 0.642 RESID 67 (L): CA 53.900 53.900 54.031 -0.131 RESID 67 (L): CB 44.260 44.260 44.592 -0.332 RESID 67 (L): H 9.410 9.410 8.734 0.676 RESID 68 (H): N 118.380 118.380 122.067 -3.687 RESID 68 (H): HA 5.240 5.240 5.295 -0.055 RESID 68 (H): C 173.150 173.150 173.922 -0.772 RESID 68 (H): CA 55.000 55.000 54.755 0.245 RESID 68 (H): CB 30.530 30.530 32.126 -1.596 RESID 68 (H): H 9.230 9.230 8.343 0.887 RESID 69 (L): N 124.460 124.460 128.127 -3.667 RESID 69 (L): HA 5.190 5.190 4.977 0.213 RESID 69 (L): C 175.270 175.270 174.138 1.132 RESID 69 (L): CA 53.890 53.890 53.584 0.306 RESID 69 (L): CB 44.380 44.380 44.991 -0.611 RESID 69 (L): H 8.340 8.340 8.059 0.281 RESID 70 (V): N 126.940 126.940 122.807 4.133 RESID 70 (V): HA 4.350 4.350 4.534 -0.184 RESID 70 (V): C 174.000 174.000 173.390 0.610 RESID 70 (V): CA 60.800 60.800 59.169 1.631 RESID 70 (V): CB 34.910 34.910 36.130 -1.220 RESID 70 (V): H 9.200 9.200 8.764 0.436 RESID 71 (L): N 123.130 123.130 123.861 -0.731 RESID 71 (L): HA 5.060 5.060 4.996 0.064 RESID 71 (L): C 177.830 177.830 177.120 0.710 RESID 71 (L): CA 53.940 53.940 53.066 0.873 RESID 71 (L): CB 42.850 42.850 42.969 -0.119 RESID 71 (L): H 8.120 8.120 8.323 -0.203 RESID 72 (R): N 123.490 123.490 125.284 -1.794 RESID 72 (R): HA 4.301 4.301 4.241 0.060 RESID 72 (R): C 175.350 175.350 175.102 0.248 RESID 72 (R): CA 55.610 55.610 56.183 -0.573 RESID 72 (R): CB 31.350 31.350 31.146 0.204 RESID 72 (R): H 8.580 8.580 8.235 0.345 N HA C CA CB H RESID 3 (I): -0.354 -0.143 -0.911 -0.001 0.732 -0.519 RESID 4 (F): -1.211 0.350 -0.116 -0.187 -0.552 -0.117 RESID 5 (V): -0.634 -0.194 -0.133 -0.622 0.815 0.336 RESID 6 (K): 0.056 0.197 0.948 0.349 -0.207 -0.222 RESID 7 (T): 2.199 0.504 0.576 0.452 0.147 0.664 RESID 8 (L): 1.290 0.100 0.989 -0.297 0.309 0.174 RESID 9 (T): -1.631 0.073 -0.004 -0.202 0.435 0.035 RESID 10 (G): -2.205 ----- -0.102 0.308 ----- 0.361 RESID 11 (K): -0.966 0.134 0.342 -0.553 0.168 -0.459 RESID 12 (T): -0.053 -0.117 -0.123 0.640 -0.309 0.398 RESID 13 (I): 4.501 -0.183 0.742 0.625 -0.026 0.252 RESID 14 (T): 1.149 -0.015 -0.178 0.269 -0.356 0.286 RESID 15 (L): -0.453 -0.120 -0.167 -1.021 1.088 0.365 RESID 16 (E): -0.701 -0.260 -0.148 -0.031 -1.220 -0.485 RESID 17 (V): -0.916 0.023 -1.143 -1.535 1.187 0.734 RESID 18 (E): -2.858 0.237 -0.447 0.353 -0.452 -0.125 RESID 19 (P): ----- -0.147 -1.693 0.428 -0.128 ----- RESID 20 (S): -6.797 -0.026 0.171 -0.197 0.186 -0.759 RESID 21 (D): -1.613 0.127 0.555 -0.274 -0.993 0.047 RESID 22 (T): -4.147 0.194 1.092 -1.176 0.502 -0.363 RESID 23 (I): -1.042 -0.137 1.136 -0.095 -1.988 -0.288 RESID 24 (E): 0.576 -0.005 0.129 -0.007 -1.181 1.873 RESID 25 (N): 3.501 -0.008 0.275 -0.074 0.177 0.360 RESID 26 (V): 3.128 -0.146 0.031 1.519 0.537 -0.296 RESID 27 (K): -1.542 0.266 1.205 -0.035 1.474 1.059 RESID 28 (A): 2.707 0.100 1.539 0.317 -0.744 -0.014 RESID 29 (K): 1.383 0.019 1.469 1.091 0.721 0.648 RESID 30 (I): 0.319 -0.074 0.885 1.102 0.063 -0.124 RESID 31 (Q): 3.431 -0.170 0.447 0.781 -0.570 0.435 RESID 32 (D): 0.304 0.028 -0.544 0.084 -0.202 0.152 RESID 33 (K): -2.408 0.031 -0.428 0.456 1.117 -0.197 RESID 34 (E): -1.267 0.158 0.311 -0.885 0.527 0.680 RESID 35 (G): -1.434 ----- -0.226 0.069 ----- 0.134 RESID 36 (I): 3.721 -0.116 0.072 0.394 1.961 -1.123 RESID 37 (P): ----- -0.284 0.728 0.902 0.608 ----- RESID 38 (P): ----- 0.011 -0.099 0.232 1.001 ----- RESID 39 (D): -2.609 0.113 -0.702 -1.086 -0.812 -0.184 RESID 40 (Q): -0.239 0.244 -0.944 -0.867 0.571 -0.038 RESID 41 (Q): -1.687 -0.215 0.833 -0.365 2.357 0.025 RESID 42 (R): 1.081 -0.157 -1.022 1.614 -0.954 -0.236 RESID 43 (L): -0.551 ----- -0.836 -1.699 2.314 0.079 RESID 44 (I): 1.721 0.222 1.556 -1.483 -0.710 0.569 RESID 45 (F): -1.044 0.057 -0.143 0.587 0.727 -0.151 RESID 46 (A): 2.338 -0.068 -0.603 0.245 -0.124 0.158 RESID 47 (G): -2.047 ----- -0.453 0.223 ----- -0.370 RESID 48 (K): -0.026 -0.065 -0.678 -0.495 0.081 -0.197 RESID 49 (Q): -3.436 0.084 -0.050 -0.105 -0.583 -0.130 RESID 50 (L): -3.480 0.032 0.931 -0.513 1.148 -0.416 RESID 51 (E): -1.454 -0.081 -0.591 1.567 -0.521 0.421 RESID 52 (D): -0.425 -0.237 0.316 1.546 -0.107 -0.562 RESID 53 (G): 0.160 ----- 0.884 0.236 ----- 0.810 RESID 54 (R): -0.845 0.002 0.733 0.577 -1.157 -0.211 RESID 55 (T): -4.435 0.556 0.366 -1.469 2.030 0.021 RESID 56 (L): -3.799 0.004 1.928 0.502 -1.072 0.035 RESID 57 (S): -1.951 0.164 1.567 -1.123 -0.304 0.061 RESID 58 (D): 3.103 0.028 0.869 0.604 -0.125 0.009 RESID 59 (Y): 2.238 0.002 -0.567 0.815 0.706 0.013 RESID 60 (N): -1.901 -0.027 -0.082 -0.050 -0.373 0.190 RESID 61 (I): -1.567 -0.375 -0.020 0.889 -0.517 -0.421 RESID 62 (Q): -1.330 -0.163 -0.051 0.079 0.209 -0.359 RESID 63 (K): -1.224 -0.024 -0.593 0.224 1.070 -0.157 RESID 64 (E): -6.568 0.000 -0.536 0.212 -2.345 0.361 RESID 65 (S): 0.857 0.065 -1.793 1.196 0.506 -0.203 RESID 66 (T): 0.011 -0.031 -0.149 0.356 -0.251 0.487 RESID 67 (L): 0.761 0.113 0.642 -0.131 -0.332 0.676 RESID 68 (H): -3.687 -0.055 -0.772 0.245 -1.596 0.887 RESID 69 (L): -3.667 0.213 1.132 0.306 -0.611 0.281 RESID 70 (V): 4.133 -0.184 0.610 1.631 -1.220 0.436 RESID 71 (L): -0.731 0.064 0.710 0.873 -0.119 -0.203 RESID 72 (R): -1.794 0.060 0.248 -0.573 0.204 0.345 DATA CS_STAT_INFO N RMS: 2.472 ppm Count: 68 Average Difference: 0.486 +/- 2.441 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 74 Average Difference: -0.044 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.808 ppm Count: 71 Average Difference: -0.163 +/- 0.797 ppm DATA CS_STAT_INFO CA RMS: 0.768 ppm Count: 71 Average Difference: -0.111 +/- 0.765 ppm DATA CS_STAT_INFO CB RMS: 0.987 ppm Count: 67 Average Difference: -0.006 +/- 0.994 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 68 Average Difference: -0.092 +/- 0.466 ppm ############################################################################ For conformer 49: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.360 0.860 RESID 2 (Q): HA 5.249 5.249 5.265 -0.016 RESID 2 (Q): C 175.920 175.920 174.250 1.670 RESID 2 (Q): CA 55.080 55.080 54.126 0.954 RESID 2 (Q): CB 30.760 30.760 30.911 -0.151 RESID 2 (Q): H 8.900 8.900 8.700 0.200 RESID 3 (I): N 115.340 115.340 119.164 -3.824 RESID 3 (I): HA 4.213 4.213 4.597 -0.384 RESID 3 (I): C 172.450 172.450 173.297 -0.847 RESID 3 (I): CA 59.570 59.570 59.213 0.357 RESID 3 (I): CB 42.210 42.210 41.512 0.698 RESID 3 (I): H 8.320 8.320 8.491 -0.171 RESID 4 (F): N 118.110 118.110 122.823 -4.713 RESID 4 (F): HA 5.630 5.630 5.220 0.410 RESID 4 (F): C 175.320 175.320 175.686 -0.366 RESID 4 (F): CA 55.210 55.210 55.514 -0.304 RESID 4 (F): CB 41.480 41.480 40.633 0.847 RESID 4 (F): H 8.610 8.610 9.028 -0.418 RESID 5 (V): N 121.000 121.000 124.968 -3.968 RESID 5 (V): HA 4.725 4.725 4.389 0.336 RESID 5 (V): C 174.870 174.870 175.188 -0.318 RESID 5 (V): CA 60.620 60.620 62.817 -2.197 RESID 5 (V): CB 34.230 34.230 32.631 1.599 RESID 5 (V): H 9.300 9.300 8.854 0.446 RESID 6 (K): N 127.520 127.520 128.955 -1.435 RESID 6 (K): HA 5.367 5.367 4.687 0.680 RESID 6 (K): C 177.140 177.140 176.269 0.871 RESID 6 (K): CA 54.520 54.520 55.258 -0.737 RESID 6 (K): CB 35.050 35.050 34.639 0.410 RESID 6 (K): H 8.820 8.820 8.871 -0.051 RESID 7 (T): N 115.400 115.400 116.812 -1.412 RESID 7 (T): HA 4.970 4.970 4.409 0.561 RESID 7 (T): C 176.910 176.910 176.332 0.578 RESID 7 (T): CA 60.470 60.470 61.489 -1.018 RESID 7 (T): CB 70.630 70.630 69.735 0.895 RESID 7 (T): H 8.730 8.730 7.949 0.781 RESID 8 (L): N 121.330 121.330 121.796 -0.466 RESID 8 (L): HA 4.310 4.310 4.139 0.171 RESID 8 (L): C 178.800 178.800 177.880 0.920 RESID 8 (L): CA 57.580 57.580 57.940 -0.360 RESID 8 (L): CB 41.970 41.970 42.134 -0.164 RESID 8 (L): H 9.100 9.100 8.646 0.454 RESID 9 (T): N 105.590 105.590 107.702 -2.112 RESID 9 (T): HA 4.428 4.428 4.287 0.141 RESID 9 (T): C 175.520 175.520 175.473 0.047 RESID 9 (T): CA 61.400 61.400 61.901 -0.501 RESID 9 (T): CB 69.140 69.140 68.632 0.508 RESID 9 (T): H 7.630 7.630 7.720 -0.090 RESID 10 (G): N 108.890 108.890 111.555 -2.665 RESID 10 (G): C 174.070 174.070 173.706 0.364 RESID 10 (G): CA 45.460 45.460 45.234 0.226 RESID 10 (G): H 7.810 7.810 7.801 0.009 RESID 11 (K): N 121.600 121.600 121.559 0.041 RESID 11 (K): HA 4.361 4.361 4.577 -0.216 RESID 11 (K): C 175.940 175.940 175.877 0.063 RESID 11 (K): CA 56.280 56.280 55.214 1.066 RESID 11 (K): CB 33.200 33.200 32.413 0.787 RESID 11 (K): H 7.280 7.280 7.702 -0.422 RESID 12 (T): N 120.440 120.440 122.221 -1.781 RESID 12 (T): HA 5.046 5.046 4.777 0.269 RESID 12 (T): C 174.320 174.320 174.599 -0.279 RESID 12 (T): CA 62.390 62.390 63.075 -0.685 RESID 12 (T): CB 69.910 69.910 69.421 0.489 RESID 12 (T): H 8.650 8.650 8.489 0.161 RESID 13 (I): N 127.110 127.110 128.821 -1.711 RESID 13 (I): HA 4.544 4.544 4.633 -0.089 RESID 13 (I): C 175.220 175.220 174.725 0.495 RESID 13 (I): CA 59.980 59.980 60.478 -0.498 RESID 13 (I): CB 40.950 40.950 40.865 0.085 RESID 13 (I): H 9.450 9.450 8.836 0.614 RESID 14 (T): N 121.520 121.520 123.927 -2.407 RESID 14 (T): HA 4.964 4.964 4.731 0.234 RESID 14 (T): C 173.790 173.790 173.754 0.036 RESID 14 (T): CA 61.940 61.940 62.102 -0.162 RESID 14 (T): CB 69.650 69.650 69.385 0.265 RESID 14 (T): H 8.710 8.710 8.457 0.253 RESID 15 (L): N 124.800 124.800 127.510 -2.710 RESID 15 (L): HA 4.780 4.780 4.727 0.053 RESID 15 (L): C 174.670 174.670 175.073 -0.403 RESID 15 (L): CA 52.830 52.830 53.933 -1.103 RESID 15 (L): CB 47.070 47.070 44.341 2.729 RESID 15 (L): H 8.710 8.710 8.675 0.035 RESID 16 (E): N 122.160 122.160 123.369 -1.209 RESID 16 (E): HA 4.917 4.917 5.286 -0.369 RESID 16 (E): C 175.860 175.860 175.667 0.193 RESID 16 (E): CA 54.820 54.820 55.155 -0.335 RESID 16 (E): CB 29.450 29.450 32.017 -2.567 RESID 16 (E): H 8.140 8.140 8.510 -0.370 RESID 17 (V): N 117.210 117.210 119.581 -2.371 RESID 17 (V): HA 4.714 4.714 4.496 0.218 RESID 17 (V): C 174.160 174.160 174.306 -0.146 RESID 17 (V): CA 58.430 58.430 59.444 -1.014 RESID 17 (V): CB 36.400 36.400 34.663 1.737 RESID 17 (V): H 8.900 8.900 9.013 -0.113 RESID 18 (E): N 118.990 118.990 118.475 0.515 RESID 18 (E): HA 5.079 5.079 4.877 0.202 RESID 18 (E): C 176.160 176.160 174.810 1.350 RESID 18 (E): CA 52.720 52.720 52.708 0.012 RESID 18 (E): CB 30.310 30.310 29.832 0.478 RESID 18 (E): H 8.640 8.640 8.053 0.587 RESID 19 (P): HA 4.141 4.141 4.233 -0.092 RESID 19 (P): C 175.310 175.310 176.681 -1.371 RESID 19 (P): CA 65.470 65.470 65.242 0.228 RESID 19 (P): CB 31.950 31.950 32.123 -0.173 RESID 20 (S): N 103.400 103.400 107.709 -4.309 RESID 20 (S): HA 4.370 4.370 4.472 -0.102 RESID 20 (S): C 174.660 174.660 173.622 1.038 RESID 20 (S): CA 57.400 57.400 57.018 0.382 RESID 20 (S): CB 63.370 63.370 63.051 0.319 RESID 20 (S): H 7.040 7.040 7.743 -0.703 RESID 21 (D): N 123.480 123.480 125.272 -1.792 RESID 21 (D): HA 4.695 4.695 4.684 0.011 RESID 21 (D): C 176.360 176.360 175.538 0.822 RESID 21 (D): CA 55.700 55.700 55.189 0.511 RESID 21 (D): CB 40.800 40.800 41.781 -0.981 RESID 21 (D): H 8.030 8.030 7.855 0.175 RESID 22 (T): N 108.800 108.800 113.484 -4.684 RESID 22 (T): HA 4.920 4.920 4.532 0.388 RESID 22 (T): C 176.750 176.750 175.905 0.845 RESID 22 (T): CA 59.690 59.690 61.651 -1.962 RESID 22 (T): CB 71.200 71.200 69.902 1.298 RESID 22 (T): H 7.900 7.900 8.449 -0.549 RESID 23 (I): N 121.190 121.190 124.585 -3.395 RESID 23 (I): HA 3.657 3.657 3.715 -0.058 RESID 23 (I): C 179.040 179.040 177.448 1.592 RESID 23 (I): CA 62.260 62.260 62.737 -0.477 RESID 23 (I): CB 34.350 34.350 36.648 -2.298 RESID 23 (I): H 8.560 8.560 8.486 0.074 RESID 24 (E): N 120.830 120.830 120.570 0.260 RESID 24 (E): HA 3.917 3.917 4.024 -0.107 RESID 24 (E): C 178.640 178.640 178.961 -0.321 RESID 24 (E): CA 60.220 60.220 59.821 0.399 RESID 24 (E): CB 28.280 28.280 29.426 -1.146 RESID 24 (E): H 9.760 9.760 8.756 1.004 RESID 25 (N): N 120.570 120.570 117.966 2.604 RESID 25 (N): HA 4.525 4.525 4.533 -0.008 RESID 25 (N): C 178.380 178.380 177.823 0.557 RESID 25 (N): CA 56.060 56.060 56.103 -0.043 RESID 25 (N): CB 38.450 38.450 38.662 -0.212 RESID 25 (N): H 7.920 7.920 8.092 -0.172 RESID 26 (V): N 121.710 121.710 121.693 0.017 RESID 26 (V): HA 3.397 3.397 3.741 -0.344 RESID 26 (V): C 177.950 177.950 177.413 0.537 RESID 26 (V): CA 67.660 67.660 64.904 2.756 RESID 26 (V): CB 30.840 30.840 31.935 -1.095 RESID 26 (V): H 8.070 8.070 8.481 -0.411 RESID 27 (K): N 118.860 118.860 120.313 -1.453 RESID 27 (K): HA 4.580 4.580 4.143 0.437 RESID 27 (K): C 180.550 180.550 179.191 1.359 RESID 27 (K): CA 59.250 59.250 59.780 -0.530 RESID 27 (K): CB 33.730 33.730 32.336 1.394 RESID 27 (K): H 8.560 8.560 8.260 0.300 RESID 28 (A): N 123.440 123.440 120.380 3.060 RESID 28 (A): HA 4.160 4.160 4.078 0.082 RESID 28 (A): C 180.300 180.300 178.967 1.333 RESID 28 (A): CA 55.370 55.370 54.645 0.725 RESID 28 (A): CB 17.710 17.710 18.387 -0.677 RESID 28 (A): H 8.060 8.060 8.266 -0.206 RESID 29 (K): N 119.940 119.940 119.481 0.459 RESID 29 (K): HA 4.207 4.207 4.101 0.106 RESID 29 (K): C 180.320 180.320 179.017 1.303 RESID 29 (K): CA 59.650 59.650 59.109 0.541 RESID 29 (K): CB 33.290 33.290 32.357 0.933 RESID 29 (K): H 7.850 7.850 7.504 0.346 RESID 30 (I): N 121.080 121.080 120.348 0.732 RESID 30 (I): HA 3.507 3.507 3.645 -0.138 RESID 30 (I): C 178.310 178.310 177.139 1.171 RESID 30 (I): CA 66.150 66.150 65.204 0.946 RESID 30 (I): CB 36.800 36.800 37.789 -0.989 RESID 30 (I): H 8.280 8.280 8.006 0.274 RESID 31 (Q): N 123.490 123.490 120.749 2.741 RESID 31 (Q): HA 3.829 3.829 3.944 -0.115 RESID 31 (Q): C 178.890 178.890 178.191 0.699 RESID 31 (Q): CA 60.000 60.000 59.070 0.930 RESID 31 (Q): CB 27.720 27.720 28.474 -0.754 RESID 31 (Q): H 8.580 8.580 7.760 0.820 RESID 32 (D): N 119.360 119.360 118.786 0.574 RESID 32 (D): HA 4.354 4.354 4.396 -0.042 RESID 32 (D): C 177.250 177.250 177.641 -0.391 RESID 32 (D): CA 57.190 57.190 56.882 0.308 RESID 32 (D): CB 40.580 40.580 40.847 -0.267 RESID 32 (D): H 8.010 8.010 7.976 0.034 RESID 33 (K): N 115.130 115.130 116.184 -1.054 RESID 33 (K): HA 4.337 4.337 4.416 -0.079 RESID 33 (K): C 177.870 177.870 177.138 0.732 RESID 33 (K): CA 58.050 58.050 56.741 1.309 RESID 33 (K): CB 34.170 34.170 34.065 0.105 RESID 33 (K): H 7.430 7.430 7.402 0.028 RESID 34 (E): N 113.870 113.870 117.288 -3.418 RESID 34 (E): HA 4.625 4.625 4.438 0.187 RESID 34 (E): C 177.840 177.840 177.213 0.627 RESID 34 (E): CA 55.170 55.170 55.489 -0.319 RESID 34 (E): CB 32.660 32.660 31.342 1.318 RESID 34 (E): H 8.740 8.740 8.035 0.705 RESID 35 (G): N 108.650 108.650 109.303 -0.653 RESID 35 (G): C 173.960 173.960 174.848 -0.888 RESID 35 (G): CA 46.080 46.080 46.172 -0.092 RESID 35 (G): H 8.530 8.530 7.873 0.657 RESID 36 (I): N 119.880 119.880 116.179 3.701 RESID 36 (I): HA 4.445 4.445 4.499 -0.054 RESID 36 (I): C 173.590 173.590 173.407 0.183 RESID 36 (I): CA 57.750 57.750 57.968 -0.218 RESID 36 (I): CB 40.580 40.580 38.844 1.736 RESID 36 (I): H 6.150 6.150 7.437 -1.287 RESID 37 (P): HA 4.634 4.634 4.780 -0.146 RESID 37 (P): C 176.940 176.940 176.459 0.481 RESID 37 (P): CA 61.660 61.660 61.382 0.278 RESID 37 (P): CB 31.850 31.850 31.169 0.681 RESID 38 (P): HA 4.117 4.117 4.229 -0.112 RESID 38 (P): C 178.320 178.320 177.190 1.130 RESID 38 (P): CA 66.260 66.260 65.478 0.782 RESID 38 (P): CB 32.890 32.890 31.778 1.112 RESID 39 (D): N 113.380 113.380 116.906 -3.526 RESID 39 (D): HA 4.430 4.430 4.424 0.006 RESID 39 (D): C 177.090 177.090 176.937 0.153 RESID 39 (D): CA 55.640 55.640 56.158 -0.518 RESID 39 (D): CB 39.540 39.540 40.758 -1.218 RESID 39 (D): H 8.550 8.550 8.522 0.028 RESID 40 (Q): N 116.780 116.780 117.733 -0.953 RESID 40 (Q): HA 4.464 4.464 4.287 0.177 RESID 40 (Q): C 175.380 175.380 176.176 -0.796 RESID 40 (Q): CA 55.640 55.640 56.227 -0.587 RESID 40 (Q): CB 30.140 30.140 29.643 0.497 RESID 40 (Q): H 7.820 7.820 7.631 0.189 RESID 41 (Q): N 117.720 117.720 119.079 -1.359 RESID 41 (Q): HA 4.244 4.244 4.216 0.028 RESID 41 (Q): C 176.300 176.300 176.248 0.052 RESID 41 (Q): CA 56.470 56.470 56.859 -0.389 RESID 41 (Q): CB 31.650 31.650 29.164 2.486 RESID 41 (Q): H 7.480 7.480 7.433 0.047 RESID 42 (R): N 122.680 122.680 125.793 -3.113 RESID 42 (R): HA 4.500 4.500 4.556 -0.056 RESID 42 (R): C 174.050 174.050 174.723 -0.673 RESID 42 (R): CA 55.050 55.050 54.281 0.769 RESID 42 (R): CB 31.750 31.750 30.528 1.222 RESID 42 (R): H 8.530 8.530 8.248 0.282 RESID 43 (L): N 124.040 124.040 125.451 -1.411 RESID 43 (L): C 175.290 175.290 175.594 -0.304 RESID 43 (L): CA 52.980 52.980 54.239 -1.260 RESID 43 (L): CB 45.790 45.790 41.578 4.212 RESID 43 (L): H 8.820 8.820 8.316 0.504 RESID 44 (I): N 121.920 121.920 121.047 0.873 RESID 44 (I): HA 4.992 4.992 4.977 0.015 RESID 44 (I): C 176.060 176.060 173.976 2.084 RESID 44 (I): CA 58.980 58.980 59.105 -0.126 RESID 44 (I): CB 41.420 41.420 41.346 0.074 RESID 44 (I): H 9.030 9.030 7.591 1.439 RESID 45 (F): N 125.390 125.390 126.140 -0.750 RESID 45 (F): HA 5.045 5.045 5.009 0.036 RESID 45 (F): C 174.470 174.470 174.385 0.085 RESID 45 (F): CA 57.020 57.020 57.480 -0.460 RESID 45 (F): CB 43.760 43.760 43.001 0.759 RESID 45 (F): H 8.830 8.830 8.150 0.680 RESID 46 (A): N 132.200 132.200 128.529 3.671 RESID 46 (A): HA 3.690 3.690 3.587 0.103 RESID 46 (A): C 177.290 177.290 177.855 -0.565 RESID 46 (A): CA 52.540 52.540 52.479 0.061 RESID 46 (A): CB 16.570 16.570 16.457 0.113 RESID 46 (A): H 8.810 8.810 8.548 0.262 RESID 47 (G): N 102.340 102.340 104.309 -1.969 RESID 47 (G): C 173.810 173.810 174.229 -0.419 RESID 47 (G): CA 45.350 45.350 45.201 0.149 RESID 47 (G): H 8.130 8.130 8.491 -0.361 RESID 48 (K): N 121.570 121.570 120.894 0.676 RESID 48 (K): HA 4.622 4.622 4.520 0.102 RESID 48 (K): C 174.700 174.700 175.775 -1.075 RESID 48 (K): CA 54.550 54.550 54.916 -0.366 RESID 48 (K): CB 34.530 34.530 34.146 0.384 RESID 48 (K): H 7.980 7.980 7.763 0.217 RESID 49 (Q): N 122.410 122.410 124.795 -2.385 RESID 49 (Q): HA 4.560 4.560 4.098 0.462 RESID 49 (Q): C 175.670 175.670 175.536 0.134 RESID 49 (Q): CA 55.740 55.740 56.451 -0.711 RESID 49 (Q): CB 29.000 29.000 28.808 0.192 RESID 49 (Q): H 8.600 8.600 8.628 -0.028 RESID 50 (L): N 125.520 125.520 125.133 0.387 RESID 50 (L): HA 4.090 4.090 4.269 -0.179 RESID 50 (L): C 176.660 176.660 177.136 -0.476 RESID 50 (L): CA 54.240 54.240 54.010 0.230 RESID 50 (L): CB 41.570 41.570 43.125 -1.555 RESID 50 (L): H 8.530 8.530 7.993 0.537 RESID 51 (E): N 122.940 122.940 120.335 2.605 RESID 51 (E): HA 4.488 4.488 4.536 -0.048 RESID 51 (E): C 175.870 175.870 175.898 -0.028 RESID 51 (E): CA 55.960 55.960 55.126 0.834 RESID 51 (E): CB 31.570 31.570 32.782 -1.212 RESID 51 (E): H 8.400 8.400 8.666 -0.266 RESID 52 (D): N 120.030 120.030 126.591 -6.561 RESID 52 (D): HA 4.359 4.359 4.459 -0.100 RESID 52 (D): C 177.330 177.330 177.765 -0.435 RESID 52 (D): CA 56.960 56.960 58.141 -1.181 RESID 52 (D): CB 40.850 40.850 41.056 -0.206 RESID 52 (D): H 8.160 8.160 8.889 -0.729 RESID 53 (G): N 106.660 106.660 104.918 1.742 RESID 53 (G): C 174.870 174.870 174.463 0.407 RESID 53 (G): CA 45.170 45.170 44.618 0.552 RESID 53 (G): H 9.390 9.390 8.173 1.217 RESID 54 (R): N 119.050 119.050 121.504 -2.454 RESID 54 (R): HA 4.695 4.695 4.461 0.234 RESID 54 (R): C 175.350 175.350 175.913 -0.563 RESID 54 (R): CA 54.390 54.390 55.492 -1.102 RESID 54 (R): CB 32.650 32.650 32.252 0.398 RESID 54 (R): H 7.460 7.460 7.740 -0.280 RESID 55 (T): N 108.400 108.400 113.973 -5.573 RESID 55 (T): HA 5.240 5.240 4.965 0.275 RESID 55 (T): C 176.560 176.560 175.445 1.115 RESID 55 (T): CA 59.690 59.690 60.308 -0.618 RESID 55 (T): CB 72.260 72.260 71.249 1.011 RESID 55 (T): H 8.730 8.730 8.318 0.412 RESID 56 (L): N 117.920 117.920 119.865 -1.945 RESID 56 (L): HA 4.060 4.060 4.201 -0.141 RESID 56 (L): C 180.810 180.810 179.098 1.712 RESID 56 (L): CA 58.710 58.710 58.135 0.575 RESID 56 (L): CB 40.370 40.370 41.940 -1.569 RESID 56 (L): H 8.140 8.140 8.194 -0.054 RESID 57 (S): N 113.330 113.330 114.448 -1.118 RESID 57 (S): HA 4.370 4.370 4.146 0.224 RESID 57 (S): C 178.310 178.310 176.947 1.363 RESID 57 (S): CA 61.080 61.080 61.370 -0.290 RESID 57 (S): CB 62.530 62.530 62.056 0.474 RESID 57 (S): H 8.470 8.470 7.863 0.607 RESID 58 (D): N 124.190 124.190 123.217 0.973 RESID 58 (D): HA 4.296 4.296 4.258 0.038 RESID 58 (D): C 177.400 177.400 176.685 0.715 RESID 58 (D): CA 57.180 57.180 56.699 0.481 RESID 58 (D): CB 40.100 40.100 40.542 -0.443 RESID 58 (D): H 7.930 7.930 7.791 0.139 RESID 59 (Y): N 115.510 115.510 114.689 0.821 RESID 59 (Y): HA 4.670 4.670 4.698 -0.028 RESID 59 (Y): C 174.700 174.700 174.951 -0.251 RESID 59 (Y): CA 58.250 58.250 56.671 1.579 RESID 59 (Y): CB 40.070 40.070 38.717 1.353 RESID 59 (Y): H 7.250 7.250 7.046 0.204 RESID 60 (N): N 115.900 115.900 117.960 -2.060 RESID 60 (N): HA 4.355 4.355 4.402 -0.047 RESID 60 (N): C 174.340 174.340 174.172 0.168 RESID 60 (N): CA 54.120 54.120 54.207 -0.087 RESID 60 (N): CB 37.410 37.410 37.274 0.136 RESID 60 (N): H 8.150 8.150 7.701 0.449 RESID 61 (I): N 118.600 118.600 120.278 -1.678 RESID 61 (I): HA 3.393 3.393 3.927 -0.534 RESID 61 (I): C 174.610 174.610 174.279 0.331 RESID 61 (I): CA 62.420 62.420 60.865 1.555 RESID 61 (I): CB 36.740 36.740 36.697 0.043 RESID 61 (I): H 7.250 7.250 7.961 -0.711 RESID 62 (Q): N 124.740 124.740 125.868 -1.128 RESID 62 (Q): HA 4.506 4.506 4.659 -0.153 RESID 62 (Q): C 175.970 175.970 175.655 0.315 RESID 62 (Q): CA 53.660 53.660 53.523 0.137 RESID 62 (Q): CB 31.650 31.650 30.362 1.288 RESID 62 (Q): H 7.610 7.610 7.915 -0.305 RESID 63 (K): N 120.300 120.300 118.769 1.531 RESID 63 (K): HA 4.001 4.001 3.903 0.098 RESID 63 (K): C 175.810 175.810 176.468 -0.658 RESID 63 (K): CA 57.790 57.790 58.300 -0.509 RESID 63 (K): CB 32.650 32.650 31.917 0.733 RESID 63 (K): H 8.490 8.490 8.430 0.060 RESID 64 (E): N 113.950 113.950 119.046 -5.096 RESID 64 (E): HA 3.465 3.465 4.059 -0.594 RESID 64 (E): C 175.250 175.250 175.787 -0.537 RESID 64 (E): CA 57.890 57.890 58.178 -0.288 RESID 64 (E): CB 25.900 25.900 28.115 -2.215 RESID 64 (E): H 9.280 9.280 8.689 0.591 RESID 65 (S): N 114.730 114.730 114.336 0.394 RESID 65 (S): HA 4.640 4.640 4.579 0.061 RESID 65 (S): C 172.160 172.160 174.480 -2.320 RESID 65 (S): CA 60.890 60.890 60.062 0.828 RESID 65 (S): CB 64.910 64.910 64.273 0.637 RESID 65 (S): H 7.670 7.670 7.624 0.046 RESID 66 (T): N 117.110 117.110 121.307 -4.197 RESID 66 (T): HA 5.270 5.270 4.987 0.283 RESID 66 (T): C 173.950 173.950 174.560 -0.610 RESID 66 (T): CA 62.340 62.340 62.919 -0.579 RESID 66 (T): CB 70.080 70.080 69.303 0.777 RESID 66 (T): H 8.730 8.730 8.609 0.121 RESID 67 (L): N 127.110 127.110 127.605 -0.495 RESID 67 (L): HA 5.060 5.060 4.857 0.203 RESID 67 (L): C 175.770 175.770 175.589 0.181 RESID 67 (L): CA 53.900 53.900 54.153 -0.253 RESID 67 (L): CB 44.260 44.260 43.559 0.700 RESID 67 (L): H 9.410 9.410 8.961 0.449 RESID 68 (H): N 118.380 118.380 119.760 -1.380 RESID 68 (H): HA 5.240 5.240 5.677 -0.437 RESID 68 (H): C 173.150 173.150 173.968 -0.818 RESID 68 (H): CA 55.000 55.000 53.530 1.470 RESID 68 (H): CB 30.530 30.530 34.012 -3.482 RESID 68 (H): H 9.230 9.230 8.809 0.421 RESID 69 (L): N 124.460 124.460 119.592 4.868 RESID 69 (L): HA 5.190 5.190 4.400 0.790 RESID 69 (L): C 175.270 175.270 173.878 1.392 RESID 69 (L): CA 53.890 53.890 55.301 -1.411 RESID 69 (L): CB 44.380 44.380 44.899 -0.519 RESID 69 (L): H 8.340 8.340 6.700 1.640 RESID 70 (V): N 126.940 126.940 123.482 3.458 RESID 70 (V): HA 4.350 4.350 4.346 0.004 RESID 70 (V): C 174.000 174.000 174.577 -0.577 RESID 70 (V): CA 60.800 60.800 60.449 0.351 RESID 70 (V): CB 34.910 34.910 33.900 1.010 RESID 70 (V): H 9.200 9.200 7.844 1.356 RESID 71 (L): N 123.130 123.130 123.824 -0.694 RESID 71 (L): HA 5.060 5.060 4.721 0.339 RESID 71 (L): C 177.830 177.830 176.787 1.043 RESID 71 (L): CA 53.940 53.940 53.487 0.453 RESID 71 (L): CB 42.850 42.850 41.663 1.187 RESID 71 (L): H 8.120 8.120 8.414 -0.294 RESID 72 (R): N 123.490 123.490 126.963 -3.473 RESID 72 (R): HA 4.301 4.301 4.400 -0.099 RESID 72 (R): C 175.350 175.350 174.695 0.655 RESID 72 (R): CA 55.610 55.610 56.385 -0.775 RESID 72 (R): CB 31.350 31.350 30.881 0.469 RESID 72 (R): H 8.580 8.580 8.078 0.502 N HA C CA CB H RESID 3 (I): -3.824 -0.384 -0.847 0.357 0.698 -0.171 RESID 4 (F): -4.713 0.410 -0.366 -0.304 0.847 -0.418 RESID 5 (V): -3.968 0.336 -0.318 -2.197 1.599 0.446 RESID 6 (K): -1.435 0.680 0.871 -0.737 0.410 -0.051 RESID 7 (T): -1.412 0.561 0.578 -1.018 0.895 0.781 RESID 8 (L): -0.466 0.171 0.920 -0.360 -0.164 0.454 RESID 9 (T): -2.112 0.141 0.047 -0.501 0.508 -0.090 RESID 10 (G): -2.665 ----- 0.364 0.226 ----- 0.009 RESID 11 (K): 0.041 -0.216 0.063 1.066 0.787 -0.422 RESID 12 (T): -1.781 0.269 -0.279 -0.685 0.489 0.161 RESID 13 (I): -1.711 -0.089 0.495 -0.498 0.085 0.614 RESID 14 (T): -2.407 0.234 0.036 -0.162 0.265 0.253 RESID 15 (L): -2.710 0.053 -0.403 -1.103 2.729 0.035 RESID 16 (E): -1.209 -0.369 0.193 -0.335 -2.567 -0.370 RESID 17 (V): -2.371 0.218 -0.146 -1.014 1.737 -0.113 RESID 18 (E): 0.515 0.202 1.350 0.012 0.478 0.587 RESID 19 (P): ----- -0.092 -1.371 0.228 -0.173 ----- RESID 20 (S): -4.309 -0.102 1.038 0.382 0.319 -0.703 RESID 21 (D): -1.792 0.011 0.822 0.511 -0.981 0.175 RESID 22 (T): -4.684 0.388 0.845 -1.962 1.298 -0.549 RESID 23 (I): -3.395 -0.058 1.592 -0.477 -2.298 0.074 RESID 24 (E): 0.260 -0.107 -0.321 0.399 -1.146 1.004 RESID 25 (N): 2.604 -0.008 0.557 -0.043 -0.212 -0.172 RESID 26 (V): 0.017 -0.344 0.537 2.756 -1.095 -0.411 RESID 27 (K): -1.453 0.437 1.359 -0.530 1.394 0.300 RESID 28 (A): 3.060 0.082 1.333 0.725 -0.677 -0.206 RESID 29 (K): 0.459 0.106 1.303 0.541 0.933 0.346 RESID 30 (I): 0.732 -0.138 1.171 0.946 -0.989 0.274 RESID 31 (Q): 2.741 -0.115 0.699 0.930 -0.754 0.820 RESID 32 (D): 0.574 -0.042 -0.391 0.308 -0.267 0.034 RESID 33 (K): -1.054 -0.079 0.732 1.309 0.105 0.028 RESID 34 (E): -3.418 0.187 0.627 -0.319 1.318 0.705 RESID 35 (G): -0.653 ----- -0.888 -0.092 ----- 0.657 RESID 36 (I): 3.701 -0.054 0.183 -0.218 1.736 -1.287 RESID 37 (P): ----- -0.146 0.481 0.278 0.681 ----- RESID 38 (P): ----- -0.112 1.130 0.782 1.112 ----- RESID 39 (D): -3.526 0.006 0.153 -0.518 -1.218 0.028 RESID 40 (Q): -0.953 0.177 -0.796 -0.587 0.497 0.189 RESID 41 (Q): -1.359 0.028 0.052 -0.389 2.486 0.047 RESID 42 (R): -3.113 -0.056 -0.673 0.769 1.222 0.282 RESID 43 (L): -1.411 ----- -0.304 -1.260 4.212 0.504 RESID 44 (I): 0.873 0.015 2.084 -0.126 0.074 1.439 RESID 45 (F): -0.750 0.036 0.085 -0.460 0.759 0.680 RESID 46 (A): 3.671 0.103 -0.565 0.061 0.113 0.262 RESID 47 (G): -1.969 ----- -0.419 0.149 ----- -0.361 RESID 48 (K): 0.676 0.102 -1.075 -0.366 0.384 0.217 RESID 49 (Q): -2.385 0.462 0.134 -0.711 0.192 -0.028 RESID 50 (L): 0.387 -0.179 -0.476 0.230 -1.555 0.537 RESID 51 (E): 2.605 -0.048 -0.028 0.834 -1.212 -0.266 RESID 52 (D): -6.561 -0.100 -0.435 -1.181 -0.206 -0.729 RESID 53 (G): 1.742 ----- 0.407 0.552 ----- 1.217 RESID 54 (R): -2.454 0.234 -0.563 -1.102 0.398 -0.280 RESID 55 (T): -5.573 0.275 1.115 -0.618 1.011 0.412 RESID 56 (L): -1.945 -0.141 1.712 0.575 -1.569 -0.054 RESID 57 (S): -1.118 0.224 1.363 -0.290 0.474 0.607 RESID 58 (D): 0.973 0.038 0.715 0.481 -0.443 0.139 RESID 59 (Y): 0.821 -0.028 -0.251 1.579 1.353 0.204 RESID 60 (N): -2.060 -0.047 0.168 -0.087 0.136 0.449 RESID 61 (I): -1.678 -0.534 0.331 1.555 0.043 -0.711 RESID 62 (Q): -1.128 -0.153 0.315 0.137 1.288 -0.305 RESID 63 (K): 1.531 0.098 -0.658 -0.509 0.733 0.060 RESID 64 (E): -5.096 -0.594 -0.537 -0.288 -2.215 0.591 RESID 65 (S): 0.394 0.061 -2.320 0.828 0.637 0.046 RESID 66 (T): -4.197 0.283 -0.610 -0.579 0.777 0.121 RESID 67 (L): -0.495 0.203 0.181 -0.253 0.700 0.449 RESID 68 (H): -1.380 -0.437 -0.818 1.470 -3.482 0.421 RESID 69 (L): 4.868 0.790 1.392 -1.411 -0.519 1.640 RESID 70 (V): 3.458 0.004 -0.577 0.351 1.010 1.356 RESID 71 (L): -0.694 0.339 1.043 0.453 1.187 -0.294 RESID 72 (R): -3.473 -0.099 0.655 -0.775 0.469 0.502 DATA CS_STAT_INFO N RMS: 2.595 ppm Count: 68 Average Difference: 1.019 +/- 2.405 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 74 Average Difference: -0.074 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 71 Average Difference: -0.232 +/- 0.832 ppm DATA CS_STAT_INFO CA RMS: 0.839 ppm Count: 71 Average Difference: 0.019 +/- 0.845 ppm DATA CS_STAT_INFO CB RMS: 1.262 ppm Count: 67 Average Difference: -0.249 +/- 1.246 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 68 Average Difference: -0.182 +/- 0.524 ppm ############################################################################ For conformer 50: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.984 1.236 RESID 2 (Q): HA 5.249 5.249 5.478 -0.229 RESID 2 (Q): C 175.920 175.920 175.755 0.165 RESID 2 (Q): CA 55.080 55.080 54.924 0.156 RESID 2 (Q): CB 30.760 30.760 30.061 0.699 RESID 2 (Q): H 8.900 8.900 8.435 0.465 RESID 3 (I): N 115.340 115.340 117.340 -2.000 RESID 3 (I): HA 4.213 4.213 3.991 0.222 RESID 3 (I): C 172.450 172.450 173.103 -0.653 RESID 3 (I): CA 59.570 59.570 59.136 0.434 RESID 3 (I): CB 42.210 42.210 41.240 0.970 RESID 3 (I): H 8.320 8.320 7.954 0.366 RESID 4 (F): N 118.110 118.110 120.855 -2.745 RESID 4 (F): HA 5.630 5.630 5.491 0.139 RESID 4 (F): C 175.320 175.320 175.619 -0.299 RESID 4 (F): CA 55.210 55.210 55.136 0.073 RESID 4 (F): CB 41.480 41.480 41.196 0.284 RESID 4 (F): H 8.610 8.610 8.038 0.572 RESID 5 (V): N 121.000 121.000 123.929 -2.929 RESID 5 (V): HA 4.725 4.725 4.791 -0.066 RESID 5 (V): C 174.870 174.870 175.303 -0.433 RESID 5 (V): CA 60.620 60.620 61.605 -0.985 RESID 5 (V): CB 34.230 34.230 32.678 1.552 RESID 5 (V): H 9.300 9.300 9.150 0.150 RESID 6 (K): N 127.520 127.520 129.929 -2.409 RESID 6 (K): HA 5.367 5.367 5.436 -0.069 RESID 6 (K): C 177.140 177.140 176.581 0.559 RESID 6 (K): CA 54.520 54.520 53.761 0.758 RESID 6 (K): CB 35.050 35.050 34.497 0.553 RESID 6 (K): H 8.820 8.820 8.967 -0.147 RESID 7 (T): N 115.400 115.400 117.853 -2.453 RESID 7 (T): HA 4.970 4.970 4.686 0.284 RESID 7 (T): C 176.910 176.910 176.902 0.008 RESID 7 (T): CA 60.470 60.470 61.068 -0.598 RESID 7 (T): CB 70.630 70.630 70.398 0.232 RESID 7 (T): H 8.730 8.730 8.506 0.224 RESID 8 (L): N 121.330 121.330 120.641 0.689 RESID 8 (L): HA 4.310 4.310 4.531 -0.221 RESID 8 (L): C 178.800 178.800 177.498 1.302 RESID 8 (L): CA 57.580 57.580 58.070 -0.490 RESID 8 (L): CB 41.970 41.970 41.351 0.619 RESID 8 (L): H 9.100 9.100 8.691 0.409 RESID 9 (T): N 105.590 105.590 108.972 -3.382 RESID 9 (T): HA 4.428 4.428 4.366 0.062 RESID 9 (T): C 175.520 175.520 175.541 -0.021 RESID 9 (T): CA 61.400 61.400 61.979 -0.579 RESID 9 (T): CB 69.140 69.140 69.344 -0.203 RESID 9 (T): H 7.630 7.630 7.698 -0.068 RESID 10 (G): N 108.890 108.890 111.298 -2.408 RESID 10 (G): C 174.070 174.070 173.280 0.790 RESID 10 (G): CA 45.460 45.460 44.733 0.727 RESID 10 (G): H 7.810 7.810 7.982 -0.172 RESID 11 (K): N 121.600 121.600 122.153 -0.553 RESID 11 (K): HA 4.361 4.361 4.315 0.046 RESID 11 (K): C 175.940 175.940 175.671 0.269 RESID 11 (K): CA 56.280 56.280 56.593 -0.313 RESID 11 (K): CB 33.200 33.200 33.543 -0.343 RESID 11 (K): H 7.280 7.280 8.102 -0.822 RESID 12 (T): N 120.440 120.440 120.869 -0.429 RESID 12 (T): HA 5.046 5.046 4.382 0.664 RESID 12 (T): C 174.320 174.320 174.272 0.048 RESID 12 (T): CA 62.390 62.390 62.453 -0.063 RESID 12 (T): CB 69.910 69.910 69.356 0.554 RESID 12 (T): H 8.650 8.650 8.323 0.327 RESID 13 (I): N 127.110 127.110 127.872 -0.762 RESID 13 (I): HA 4.544 4.544 4.541 0.003 RESID 13 (I): C 175.220 175.220 174.806 0.414 RESID 13 (I): CA 59.980 59.980 60.363 -0.383 RESID 13 (I): CB 40.950 40.950 41.203 -0.252 RESID 13 (I): H 9.450 9.450 8.685 0.765 RESID 14 (T): N 121.520 121.520 122.825 -1.305 RESID 14 (T): HA 4.964 4.964 4.881 0.083 RESID 14 (T): C 173.790 173.790 173.856 -0.066 RESID 14 (T): CA 61.940 61.940 62.875 -0.935 RESID 14 (T): CB 69.650 69.650 70.094 -0.444 RESID 14 (T): H 8.710 8.710 8.479 0.231 RESID 15 (L): N 124.800 124.800 125.896 -1.096 RESID 15 (L): HA 4.780 4.780 4.717 0.063 RESID 15 (L): C 174.670 174.670 175.265 -0.595 RESID 15 (L): CA 52.830 52.830 54.013 -1.183 RESID 15 (L): CB 47.070 47.070 46.157 0.913 RESID 15 (L): H 8.710 8.710 8.635 0.075 RESID 16 (E): N 122.160 122.160 123.821 -1.661 RESID 16 (E): HA 4.917 4.917 4.858 0.059 RESID 16 (E): C 175.860 175.860 175.956 -0.096 RESID 16 (E): CA 54.820 54.820 55.489 -0.669 RESID 16 (E): CB 29.450 29.450 29.805 -0.355 RESID 16 (E): H 8.140 8.140 8.749 -0.609 RESID 17 (V): N 117.210 117.210 120.506 -3.296 RESID 17 (V): HA 4.714 4.714 4.912 -0.198 RESID 17 (V): C 174.160 174.160 174.752 -0.592 RESID 17 (V): CA 58.430 58.430 59.189 -0.759 RESID 17 (V): CB 36.400 36.400 36.107 0.293 RESID 17 (V): H 8.900 8.900 8.864 0.036 RESID 18 (E): N 118.990 118.990 121.513 -2.523 RESID 18 (E): HA 5.079 5.079 4.832 0.247 RESID 18 (E): C 176.160 176.160 174.713 1.447 RESID 18 (E): CA 52.720 52.720 52.816 -0.096 RESID 18 (E): CB 30.310 30.310 30.709 -0.399 RESID 18 (E): H 8.640 8.640 8.233 0.407 RESID 19 (P): HA 4.141 4.141 4.240 -0.099 RESID 19 (P): C 175.310 175.310 177.762 -2.452 RESID 19 (P): CA 65.470 65.470 65.485 -0.015 RESID 19 (P): CB 31.950 31.950 32.036 -0.086 RESID 20 (S): N 103.400 103.400 110.154 -6.754 RESID 20 (S): HA 4.370 4.370 4.353 0.017 RESID 20 (S): C 174.660 174.660 174.382 0.278 RESID 20 (S): CA 57.400 57.400 59.316 -1.916 RESID 20 (S): CB 63.370 63.370 63.073 0.297 RESID 20 (S): H 7.040 7.040 7.936 -0.896 RESID 21 (D): N 123.480 123.480 122.404 1.076 RESID 21 (D): HA 4.695 4.695 4.634 0.061 RESID 21 (D): C 176.360 176.360 175.584 0.776 RESID 21 (D): CA 55.700 55.700 55.523 0.177 RESID 21 (D): CB 40.800 40.800 41.419 -0.619 RESID 21 (D): H 8.030 8.030 8.137 -0.107 RESID 22 (T): N 108.800 108.800 110.364 -1.564 RESID 22 (T): HA 4.920 4.920 4.807 0.113 RESID 22 (T): C 176.750 176.750 175.964 0.786 RESID 22 (T): CA 59.690 59.690 61.118 -1.428 RESID 22 (T): CB 71.200 71.200 70.538 0.662 RESID 22 (T): H 7.900 7.900 8.275 -0.375 RESID 23 (I): N 121.190 121.190 123.043 -1.853 RESID 23 (I): HA 3.657 3.657 3.781 -0.124 RESID 23 (I): C 179.040 179.040 177.728 1.312 RESID 23 (I): CA 62.260 62.260 63.541 -1.281 RESID 23 (I): CB 34.350 34.350 36.793 -2.443 RESID 23 (I): H 8.560 8.560 9.081 -0.521 RESID 24 (E): N 120.830 120.830 120.790 0.040 RESID 24 (E): HA 3.917 3.917 3.869 0.048 RESID 24 (E): C 178.640 178.640 178.955 -0.315 RESID 24 (E): CA 60.220 60.220 60.045 0.175 RESID 24 (E): CB 28.280 28.280 29.273 -0.992 RESID 24 (E): H 9.760 9.760 8.339 1.421 RESID 25 (N): N 120.570 120.570 117.303 3.267 RESID 25 (N): HA 4.525 4.525 4.577 -0.052 RESID 25 (N): C 178.380 178.380 177.789 0.591 RESID 25 (N): CA 56.060 56.060 56.165 -0.105 RESID 25 (N): CB 38.450 38.450 38.460 -0.010 RESID 25 (N): H 7.920 7.920 8.290 -0.370 RESID 26 (V): N 121.710 121.710 120.562 1.148 RESID 26 (V): HA 3.397 3.397 3.874 -0.477 RESID 26 (V): C 177.950 177.950 177.576 0.374 RESID 26 (V): CA 67.660 67.660 65.169 2.491 RESID 26 (V): CB 30.840 30.840 31.393 -0.553 RESID 26 (V): H 8.070 8.070 8.158 -0.088 RESID 27 (K): N 118.860 118.860 121.134 -2.274 RESID 27 (K): HA 4.580 4.580 3.983 0.597 RESID 27 (K): C 180.550 180.550 178.978 1.572 RESID 27 (K): CA 59.250 59.250 60.120 -0.870 RESID 27 (K): CB 33.730 33.730 32.183 1.547 RESID 27 (K): H 8.560 8.560 8.605 -0.045 RESID 28 (A): N 123.440 123.440 122.269 1.171 RESID 28 (A): HA 4.160 4.160 3.959 0.201 RESID 28 (A): C 180.300 180.300 179.159 1.141 RESID 28 (A): CA 55.370 55.370 55.356 0.014 RESID 28 (A): CB 17.710 17.710 18.326 -0.616 RESID 28 (A): H 8.060 8.060 8.498 -0.438 RESID 29 (K): N 119.940 119.940 118.816 1.124 RESID 29 (K): HA 4.207 4.207 3.961 0.246 RESID 29 (K): C 180.320 180.320 179.474 0.846 RESID 29 (K): CA 59.650 59.650 59.452 0.198 RESID 29 (K): CB 33.290 33.290 32.246 1.044 RESID 29 (K): H 7.850 7.850 7.533 0.317 RESID 30 (I): N 121.080 121.080 120.124 0.956 RESID 30 (I): HA 3.507 3.507 3.560 -0.053 RESID 30 (I): C 178.310 178.310 177.312 0.998 RESID 30 (I): CA 66.150 66.150 65.255 0.895 RESID 30 (I): CB 36.800 36.800 37.483 -0.683 RESID 30 (I): H 8.280 8.280 8.008 0.272 RESID 31 (Q): N 123.490 123.490 119.607 3.883 RESID 31 (Q): HA 3.829 3.829 3.847 -0.018 RESID 31 (Q): C 178.890 178.890 178.480 0.410 RESID 31 (Q): CA 60.000 60.000 59.441 0.559 RESID 31 (Q): CB 27.720 27.720 28.422 -0.702 RESID 31 (Q): H 8.580 8.580 8.145 0.435 RESID 32 (D): N 119.360 119.360 119.593 -0.233 RESID 32 (D): HA 4.354 4.354 4.357 -0.003 RESID 32 (D): C 177.250 177.250 177.814 -0.564 RESID 32 (D): CA 57.190 57.190 56.865 0.325 RESID 32 (D): CB 40.580 40.580 40.742 -0.162 RESID 32 (D): H 8.010 8.010 8.223 -0.213 RESID 33 (K): N 115.130 115.130 116.832 -1.702 RESID 33 (K): HA 4.337 4.337 4.345 -0.008 RESID 33 (K): C 177.870 177.870 178.172 -0.302 RESID 33 (K): CA 58.050 58.050 57.910 0.140 RESID 33 (K): CB 34.170 34.170 33.876 0.294 RESID 33 (K): H 7.430 7.430 7.553 -0.123 RESID 34 (E): N 113.870 113.870 115.256 -1.386 RESID 34 (E): HA 4.625 4.625 4.428 0.197 RESID 34 (E): C 177.840 177.840 177.417 0.423 RESID 34 (E): CA 55.170 55.170 56.026 -0.857 RESID 34 (E): CB 32.660 32.660 31.475 1.185 RESID 34 (E): H 8.740 8.740 8.323 0.417 RESID 35 (G): N 108.650 108.650 109.564 -0.914 RESID 35 (G): C 173.960 173.960 174.188 -0.228 RESID 35 (G): CA 46.080 46.080 45.795 0.285 RESID 35 (G): H 8.530 8.530 8.206 0.324 RESID 36 (I): N 119.880 119.880 120.783 -0.903 RESID 36 (I): HA 4.445 4.445 4.301 0.144 RESID 36 (I): C 173.590 173.590 174.358 -0.768 RESID 36 (I): CA 57.750 57.750 57.658 0.091 RESID 36 (I): CB 40.580 40.580 38.029 2.551 RESID 36 (I): H 6.150 6.150 7.600 -1.450 RESID 37 (P): HA 4.634 4.634 4.949 -0.315 RESID 37 (P): C 176.940 176.940 176.247 0.693 RESID 37 (P): CA 61.660 61.660 61.050 0.610 RESID 37 (P): CB 31.850 31.850 31.349 0.502 RESID 38 (P): HA 4.117 4.117 4.202 -0.085 RESID 38 (P): C 178.320 178.320 178.329 -0.009 RESID 38 (P): CA 66.260 66.260 65.896 0.364 RESID 38 (P): CB 32.890 32.890 31.955 0.935 RESID 39 (D): N 113.380 113.380 115.525 -2.145 RESID 39 (D): HA 4.430 4.430 4.348 0.082 RESID 39 (D): C 177.090 177.090 177.487 -0.397 RESID 39 (D): CA 55.640 55.640 56.808 -1.168 RESID 39 (D): CB 39.540 39.540 40.353 -0.813 RESID 39 (D): H 8.550 8.550 8.749 -0.199 RESID 40 (Q): N 116.780 116.780 116.108 0.672 RESID 40 (Q): HA 4.464 4.464 4.368 0.096 RESID 40 (Q): C 175.380 175.380 175.095 0.285 RESID 40 (Q): CA 55.640 55.640 54.761 0.879 RESID 40 (Q): CB 30.140 30.140 27.800 2.340 RESID 40 (Q): H 7.820 7.820 7.920 -0.100 RESID 41 (Q): N 117.720 117.720 118.648 -0.928 RESID 41 (Q): HA 4.244 4.244 4.676 -0.432 RESID 41 (Q): C 176.300 176.300 174.413 1.887 RESID 41 (Q): CA 56.470 56.470 55.028 1.442 RESID 41 (Q): CB 31.650 31.650 31.968 -0.319 RESID 41 (Q): H 7.480 7.480 7.461 0.019 RESID 42 (R): N 122.680 122.680 123.671 -0.991 RESID 42 (R): HA 4.500 4.500 4.655 -0.155 RESID 42 (R): C 174.050 174.050 174.360 -0.310 RESID 42 (R): CA 55.050 55.050 54.831 0.219 RESID 42 (R): CB 31.750 31.750 32.538 -0.788 RESID 42 (R): H 8.530 8.530 8.366 0.164 RESID 43 (L): N 124.040 124.040 125.870 -1.830 RESID 43 (L): C 175.290 175.290 175.601 -0.311 RESID 43 (L): CA 52.980 52.980 53.737 -0.757 RESID 43 (L): CB 45.790 45.790 44.623 1.167 RESID 43 (L): H 8.820 8.820 8.761 0.059 RESID 44 (I): N 121.920 121.920 122.128 -0.208 RESID 44 (I): HA 4.992 4.992 4.786 0.206 RESID 44 (I): C 176.060 176.060 173.940 2.120 RESID 44 (I): CA 58.980 58.980 60.843 -1.863 RESID 44 (I): CB 41.420 41.420 42.294 -0.874 RESID 44 (I): H 9.030 9.030 9.053 -0.023 RESID 45 (F): N 125.390 125.390 126.837 -1.447 RESID 45 (F): HA 5.045 5.045 5.009 0.036 RESID 45 (F): C 174.470 174.470 174.321 0.149 RESID 45 (F): CA 57.020 57.020 57.346 -0.326 RESID 45 (F): CB 43.760 43.760 42.782 0.978 RESID 45 (F): H 8.830 8.830 8.984 -0.154 RESID 46 (A): N 132.200 132.200 129.629 2.571 RESID 46 (A): HA 3.690 3.690 3.642 0.048 RESID 46 (A): C 177.290 177.290 177.843 -0.553 RESID 46 (A): CA 52.540 52.540 52.213 0.327 RESID 46 (A): CB 16.570 16.570 16.490 0.080 RESID 46 (A): H 8.810 8.810 8.506 0.304 RESID 47 (G): N 102.340 102.340 105.323 -2.983 RESID 47 (G): C 173.810 173.810 173.747 0.063 RESID 47 (G): CA 45.350 45.350 44.965 0.385 RESID 47 (G): H 8.130 8.130 8.604 -0.474 RESID 48 (K): N 121.570 121.570 119.513 2.057 RESID 48 (K): HA 4.622 4.622 4.606 0.016 RESID 48 (K): C 174.700 174.700 175.481 -0.781 RESID 48 (K): CA 54.550 54.550 54.694 -0.144 RESID 48 (K): CB 34.530 34.530 34.554 -0.024 RESID 48 (K): H 7.980 7.980 7.409 0.571 RESID 49 (Q): N 122.410 122.410 125.341 -2.931 RESID 49 (Q): HA 4.560 4.560 4.378 0.182 RESID 49 (Q): C 175.670 175.670 175.495 0.175 RESID 49 (Q): CA 55.740 55.740 56.574 -0.834 RESID 49 (Q): CB 29.000 29.000 29.399 -0.399 RESID 49 (Q): H 8.600 8.600 8.553 0.047 RESID 50 (L): N 125.520 125.520 124.826 0.694 RESID 50 (L): HA 4.090 4.090 4.243 -0.153 RESID 50 (L): C 176.660 176.660 175.836 0.824 RESID 50 (L): CA 54.240 54.240 53.214 1.026 RESID 50 (L): CB 41.570 41.570 42.974 -1.403 RESID 50 (L): H 8.530 8.530 8.467 0.063 RESID 51 (E): N 122.940 122.940 121.209 1.731 RESID 51 (E): HA 4.488 4.488 4.521 -0.033 RESID 51 (E): C 175.870 175.870 176.336 -0.466 RESID 51 (E): CA 55.960 55.960 55.075 0.885 RESID 51 (E): CB 31.570 31.570 31.995 -0.425 RESID 51 (E): H 8.400 8.400 8.305 0.095 RESID 52 (D): N 120.030 120.030 126.497 -6.467 RESID 52 (D): HA 4.359 4.359 4.535 -0.176 RESID 52 (D): C 177.330 177.330 177.451 -0.121 RESID 52 (D): CA 56.960 56.960 57.212 -0.252 RESID 52 (D): CB 40.850 40.850 41.249 -0.399 RESID 52 (D): H 8.160 8.160 8.928 -0.768 RESID 53 (G): N 106.660 106.660 106.223 0.437 RESID 53 (G): C 174.870 174.870 174.236 0.634 RESID 53 (G): CA 45.170 45.170 44.751 0.419 RESID 53 (G): H 9.390 9.390 8.393 0.997 RESID 54 (R): N 119.050 119.050 120.740 -1.690 RESID 54 (R): HA 4.695 4.695 4.669 0.026 RESID 54 (R): C 175.350 175.350 174.903 0.447 RESID 54 (R): CA 54.390 54.390 54.490 -0.100 RESID 54 (R): CB 32.650 32.650 32.869 -0.219 RESID 54 (R): H 7.460 7.460 7.842 -0.382 RESID 55 (T): N 108.400 108.400 111.448 -3.048 RESID 55 (T): HA 5.240 5.240 5.121 0.119 RESID 55 (T): C 176.560 176.560 175.976 0.584 RESID 55 (T): CA 59.690 59.690 60.150 -0.460 RESID 55 (T): CB 72.260 72.260 71.918 0.342 RESID 55 (T): H 8.730 8.730 8.955 -0.225 RESID 56 (L): N 117.920 117.920 122.831 -4.911 RESID 56 (L): HA 4.060 4.060 4.044 0.016 RESID 56 (L): C 180.810 180.810 178.787 2.023 RESID 56 (L): CA 58.710 58.710 58.204 0.506 RESID 56 (L): CB 40.370 40.370 40.692 -0.322 RESID 56 (L): H 8.140 8.140 8.558 -0.418 RESID 57 (S): N 113.330 113.330 114.519 -1.189 RESID 57 (S): HA 4.370 4.370 4.127 0.243 RESID 57 (S): C 178.310 178.310 177.058 1.252 RESID 57 (S): CA 61.080 61.080 61.799 -0.719 RESID 57 (S): CB 62.530 62.530 62.572 -0.042 RESID 57 (S): H 8.470 8.470 7.947 0.523 RESID 58 (D): N 124.190 124.190 122.851 1.339 RESID 58 (D): HA 4.296 4.296 4.177 0.119 RESID 58 (D): C 177.400 177.400 177.990 -0.590 RESID 58 (D): CA 57.180 57.180 57.322 -0.142 RESID 58 (D): CB 40.100 40.100 40.149 -0.049 RESID 58 (D): H 7.930 7.930 7.729 0.201 RESID 59 (Y): N 115.510 115.510 114.835 0.675 RESID 59 (Y): HA 4.670 4.670 4.635 0.035 RESID 59 (Y): C 174.700 174.700 175.327 -0.627 RESID 59 (Y): CA 58.250 58.250 57.072 1.179 RESID 59 (Y): CB 40.070 40.070 38.334 1.736 RESID 59 (Y): H 7.250 7.250 7.124 0.126 RESID 60 (N): N 115.900 115.900 117.272 -1.372 RESID 60 (N): HA 4.355 4.355 4.333 0.022 RESID 60 (N): C 174.340 174.340 174.486 -0.146 RESID 60 (N): CA 54.120 54.120 54.107 0.013 RESID 60 (N): CB 37.410 37.410 37.691 -0.281 RESID 60 (N): H 8.150 8.150 7.741 0.409 RESID 61 (I): N 118.600 118.600 120.602 -2.002 RESID 61 (I): HA 3.393 3.393 3.807 -0.414 RESID 61 (I): C 174.610 174.610 175.108 -0.498 RESID 61 (I): CA 62.420 62.420 62.650 -0.230 RESID 61 (I): CB 36.740 36.740 37.304 -0.564 RESID 61 (I): H 7.250 7.250 8.527 -1.277 RESID 62 (Q): N 124.740 124.740 125.992 -1.252 RESID 62 (Q): HA 4.506 4.506 4.672 -0.166 RESID 62 (Q): C 175.970 175.970 175.745 0.225 RESID 62 (Q): CA 53.660 53.660 53.663 -0.003 RESID 62 (Q): CB 31.650 31.650 32.466 -0.816 RESID 62 (Q): H 7.610 7.610 7.784 -0.174 RESID 63 (K): N 120.300 120.300 120.431 -0.131 RESID 63 (K): HA 4.001 4.001 3.937 0.064 RESID 63 (K): C 175.810 175.810 177.003 -1.193 RESID 63 (K): CA 57.790 57.790 57.806 -0.016 RESID 63 (K): CB 32.650 32.650 32.069 0.581 RESID 63 (K): H 8.490 8.490 8.701 -0.211 RESID 64 (E): N 113.950 113.950 118.017 -4.067 RESID 64 (E): HA 3.465 3.465 3.412 0.053 RESID 64 (E): C 175.250 175.250 175.770 -0.520 RESID 64 (E): CA 57.890 57.890 57.747 0.143 RESID 64 (E): CB 25.900 25.900 28.352 -2.452 RESID 64 (E): H 9.280 9.280 8.559 0.721 RESID 65 (S): N 114.730 114.730 116.709 -1.979 RESID 65 (S): HA 4.640 4.640 4.198 0.442 RESID 65 (S): C 172.160 172.160 173.713 -1.553 RESID 65 (S): CA 60.890 60.890 59.984 0.906 RESID 65 (S): CB 64.910 64.910 63.098 1.812 RESID 65 (S): H 7.670 7.670 7.399 0.271 RESID 66 (T): N 117.110 117.110 121.522 -4.412 RESID 66 (T): HA 5.270 5.270 4.655 0.615 RESID 66 (T): C 173.950 173.950 174.487 -0.537 RESID 66 (T): CA 62.340 62.340 63.136 -0.796 RESID 66 (T): CB 70.080 70.080 69.796 0.284 RESID 66 (T): H 8.730 8.730 8.233 0.497 RESID 67 (L): N 127.110 127.110 129.284 -2.174 RESID 67 (L): HA 5.060 5.060 4.652 0.408 RESID 67 (L): C 175.770 175.770 175.275 0.495 RESID 67 (L): CA 53.900 53.900 54.120 -0.220 RESID 67 (L): CB 44.260 44.260 44.689 -0.429 RESID 67 (L): H 9.410 9.410 8.697 0.713 RESID 68 (H): N 118.380 118.380 123.056 -4.676 RESID 68 (H): HA 5.240 5.240 5.453 -0.213 RESID 68 (H): C 173.150 173.150 173.562 -0.412 RESID 68 (H): CA 55.000 55.000 54.232 0.768 RESID 68 (H): CB 30.530 30.530 32.300 -1.770 RESID 68 (H): H 9.230 9.230 9.266 -0.036 RESID 69 (L): N 124.460 124.460 128.294 -3.834 RESID 69 (L): HA 5.190 5.190 5.223 -0.033 RESID 69 (L): C 175.270 175.270 173.994 1.276 RESID 69 (L): CA 53.890 53.890 53.094 0.796 RESID 69 (L): CB 44.380 44.380 45.592 -1.212 RESID 69 (L): H 8.340 8.340 7.972 0.368 RESID 70 (V): N 126.940 126.940 125.889 1.051 RESID 70 (V): HA 4.350 4.350 4.336 0.014 RESID 70 (V): C 174.000 174.000 174.548 -0.548 RESID 70 (V): CA 60.800 60.800 60.497 0.303 RESID 70 (V): CB 34.910 34.910 34.450 0.460 RESID 70 (V): H 9.200 9.200 8.785 0.415 RESID 71 (L): N 123.130 123.130 125.050 -1.920 RESID 71 (L): HA 5.060 5.060 4.856 0.204 RESID 71 (L): C 177.830 177.830 177.373 0.457 RESID 71 (L): CA 53.940 53.940 54.242 -0.302 RESID 71 (L): CB 42.850 42.850 42.611 0.239 RESID 71 (L): H 8.120 8.120 8.597 -0.477 RESID 72 (R): N 123.490 123.490 122.443 1.047 RESID 72 (R): HA 4.301 4.301 4.776 -0.475 RESID 72 (R): C 175.350 175.350 174.803 0.547 RESID 72 (R): CA 55.610 55.610 55.006 0.604 RESID 72 (R): CB 31.350 31.350 32.341 -0.991 RESID 72 (R): H 8.580 8.580 8.160 0.420 N HA C CA CB H RESID 3 (I): -2.000 0.222 -0.653 0.434 0.970 0.366 RESID 4 (F): -2.745 0.139 -0.299 0.073 0.284 0.572 RESID 5 (V): -2.929 -0.066 -0.433 -0.985 1.552 0.150 RESID 6 (K): -2.409 -0.069 0.559 0.758 0.553 -0.147 RESID 7 (T): -2.453 0.284 0.008 -0.598 0.232 0.224 RESID 8 (L): 0.689 -0.221 1.302 -0.490 0.619 0.409 RESID 9 (T): -3.382 0.062 -0.021 -0.579 -0.203 -0.068 RESID 10 (G): -2.408 ----- 0.790 0.727 ----- -0.172 RESID 11 (K): -0.553 0.046 0.269 -0.313 -0.343 -0.822 RESID 12 (T): -0.429 0.664 0.048 -0.063 0.554 0.327 RESID 13 (I): -0.762 0.003 0.414 -0.383 -0.252 0.765 RESID 14 (T): -1.305 0.083 -0.066 -0.935 -0.444 0.231 RESID 15 (L): -1.096 0.063 -0.595 -1.183 0.913 0.075 RESID 16 (E): -1.661 0.059 -0.096 -0.669 -0.355 -0.609 RESID 17 (V): -3.296 -0.198 -0.592 -0.759 0.293 0.036 RESID 18 (E): -2.523 0.247 1.447 -0.096 -0.399 0.407 RESID 19 (P): ----- -0.099 -2.452 -0.015 -0.086 ----- RESID 20 (S): -6.754 0.017 0.278 -1.916 0.297 -0.896 RESID 21 (D): 1.076 0.061 0.776 0.177 -0.619 -0.107 RESID 22 (T): -1.564 0.113 0.786 -1.428 0.662 -0.375 RESID 23 (I): -1.853 -0.124 1.312 -1.281 -2.443 -0.521 RESID 24 (E): 0.040 0.048 -0.315 0.175 -0.992 1.421 RESID 25 (N): 3.267 -0.052 0.591 -0.105 -0.010 -0.370 RESID 26 (V): 1.148 -0.477 0.374 2.491 -0.553 -0.088 RESID 27 (K): -2.274 0.597 1.572 -0.870 1.547 -0.045 RESID 28 (A): 1.171 0.201 1.141 0.014 -0.616 -0.438 RESID 29 (K): 1.124 0.246 0.846 0.198 1.044 0.317 RESID 30 (I): 0.956 -0.053 0.998 0.895 -0.683 0.272 RESID 31 (Q): 3.883 -0.018 0.410 0.559 -0.702 0.435 RESID 32 (D): -0.233 -0.003 -0.564 0.325 -0.162 -0.213 RESID 33 (K): -1.702 -0.008 -0.302 0.140 0.294 -0.123 RESID 34 (E): -1.386 0.197 0.423 -0.857 1.185 0.417 RESID 35 (G): -0.914 ----- -0.228 0.285 ----- 0.324 RESID 36 (I): -0.903 0.144 -0.768 0.091 2.551 -1.450 RESID 37 (P): ----- -0.315 0.693 0.610 0.502 ----- RESID 38 (P): ----- -0.085 -0.009 0.364 0.935 ----- RESID 39 (D): -2.145 0.082 -0.397 -1.168 -0.813 -0.199 RESID 40 (Q): 0.672 0.096 0.285 0.879 2.340 -0.100 RESID 41 (Q): -0.928 -0.432 1.887 1.442 -0.319 0.019 RESID 42 (R): -0.991 -0.155 -0.310 0.219 -0.788 0.164 RESID 43 (L): -1.830 ----- -0.311 -0.757 1.167 0.059 RESID 44 (I): -0.208 0.206 2.120 -1.863 -0.874 -0.023 RESID 45 (F): -1.447 0.036 0.149 -0.326 0.978 -0.154 RESID 46 (A): 2.571 0.048 -0.553 0.327 0.080 0.304 RESID 47 (G): -2.983 ----- 0.063 0.385 ----- -0.474 RESID 48 (K): 2.057 0.016 -0.781 -0.144 -0.024 0.571 RESID 49 (Q): -2.931 0.182 0.175 -0.834 -0.399 0.047 RESID 50 (L): 0.694 -0.153 0.824 1.026 -1.403 0.063 RESID 51 (E): 1.731 -0.033 -0.466 0.885 -0.425 0.095 RESID 52 (D): -6.467 -0.176 -0.121 -0.252 -0.399 -0.768 RESID 53 (G): 0.437 ----- 0.634 0.419 ----- 0.997 RESID 54 (R): -1.690 0.026 0.447 -0.100 -0.219 -0.382 RESID 55 (T): -3.048 0.119 0.584 -0.460 0.342 -0.225 RESID 56 (L): -4.911 0.016 2.023 0.506 -0.322 -0.418 RESID 57 (S): -1.189 0.243 1.252 -0.719 -0.042 0.523 RESID 58 (D): 1.339 0.119 -0.590 -0.142 -0.049 0.201 RESID 59 (Y): 0.675 0.035 -0.627 1.179 1.736 0.126 RESID 60 (N): -1.372 0.022 -0.146 0.013 -0.281 0.409 RESID 61 (I): -2.002 -0.414 -0.498 -0.230 -0.564 -1.277 RESID 62 (Q): -1.252 -0.166 0.225 -0.003 -0.816 -0.174 RESID 63 (K): -0.131 0.064 -1.193 -0.016 0.581 -0.211 RESID 64 (E): -4.067 0.053 -0.520 0.143 -2.452 0.721 RESID 65 (S): -1.979 0.442 -1.553 0.906 1.812 0.271 RESID 66 (T): -4.412 0.615 -0.537 -0.796 0.284 0.497 RESID 67 (L): -2.174 0.408 0.495 -0.220 -0.429 0.713 RESID 68 (H): -4.676 -0.213 -0.412 0.768 -1.770 -0.036 RESID 69 (L): -3.834 -0.033 1.276 0.796 -1.212 0.368 RESID 70 (V): 1.051 0.014 -0.548 0.303 0.460 0.415 RESID 71 (L): -1.920 0.204 0.457 -0.302 0.239 -0.477 RESID 72 (R): 1.047 -0.475 0.547 0.604 -0.991 0.420 DATA CS_STAT_INFO N RMS: 2.397 ppm Count: 68 Average Difference: 1.166 +/- 2.110 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 74 Average Difference: -0.060 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.828 ppm Count: 71 Average Difference: -0.165 +/- 0.817 ppm DATA CS_STAT_INFO CA RMS: 0.760 ppm Count: 71 Average Difference: 0.036 +/- 0.764 ppm DATA CS_STAT_INFO CB RMS: 0.956 ppm Count: 67 Average Difference: -0.034 +/- 0.963 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 68 Average Difference: -0.042 +/- 0.492 ppm ############################################################################ For conformer 51: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 126.954 -3.734 RESID 2 (Q): HA 5.249 5.249 4.897 0.352 RESID 2 (Q): C 175.920 175.920 174.639 1.281 RESID 2 (Q): CA 55.080 55.080 54.949 0.131 RESID 2 (Q): CB 30.760 30.760 30.462 0.298 RESID 2 (Q): H 8.900 8.900 8.538 0.362 RESID 3 (I): N 115.340 115.340 119.732 -4.392 RESID 3 (I): HA 4.213 4.213 4.492 -0.279 RESID 3 (I): C 172.450 172.450 173.737 -1.287 RESID 3 (I): CA 59.570 59.570 59.445 0.125 RESID 3 (I): CB 42.210 42.210 40.935 1.275 RESID 3 (I): H 8.320 8.320 7.853 0.467 RESID 4 (F): N 118.110 118.110 121.739 -3.629 RESID 4 (F): HA 5.630 5.630 4.965 0.665 RESID 4 (F): C 175.320 175.320 175.353 -0.033 RESID 4 (F): CA 55.210 55.210 56.622 -1.412 RESID 4 (F): CB 41.480 41.480 41.475 0.005 RESID 4 (F): H 8.610 8.610 8.891 -0.281 RESID 5 (V): N 121.000 121.000 121.432 -0.432 RESID 5 (V): HA 4.725 4.725 4.715 0.010 RESID 5 (V): C 174.870 174.870 174.323 0.547 RESID 5 (V): CA 60.620 60.620 61.410 -0.790 RESID 5 (V): CB 34.230 34.230 33.924 0.306 RESID 5 (V): H 9.300 9.300 9.046 0.254 RESID 6 (K): N 127.520 127.520 129.194 -1.674 RESID 6 (K): HA 5.367 5.367 5.143 0.224 RESID 6 (K): C 177.140 177.140 175.809 1.331 RESID 6 (K): CA 54.520 54.520 54.831 -0.311 RESID 6 (K): CB 35.050 35.050 35.652 -0.602 RESID 6 (K): H 8.820 8.820 8.596 0.224 RESID 7 (T): N 115.400 115.400 120.600 -5.200 RESID 7 (T): HA 4.970 4.970 4.530 0.440 RESID 7 (T): C 176.910 176.910 175.825 1.085 RESID 7 (T): CA 60.470 60.470 60.640 -0.170 RESID 7 (T): CB 70.630 70.630 70.350 0.279 RESID 7 (T): H 8.730 8.730 8.502 0.228 RESID 8 (L): N 121.330 121.330 121.531 -0.201 RESID 8 (L): HA 4.310 4.310 4.323 -0.013 RESID 8 (L): C 178.800 178.800 177.570 1.230 RESID 8 (L): CA 57.580 57.580 57.490 0.090 RESID 8 (L): CB 41.970 41.970 42.144 -0.174 RESID 8 (L): H 9.100 9.100 8.422 0.678 RESID 9 (T): N 105.590 105.590 107.967 -2.377 RESID 9 (T): HA 4.428 4.428 4.430 -0.002 RESID 9 (T): C 175.520 175.520 175.121 0.399 RESID 9 (T): CA 61.400 61.400 61.660 -0.260 RESID 9 (T): CB 69.140 69.140 68.839 0.301 RESID 9 (T): H 7.630 7.630 7.809 -0.179 RESID 10 (G): N 108.890 108.890 110.981 -2.091 RESID 10 (G): C 174.070 174.070 173.575 0.495 RESID 10 (G): CA 45.460 45.460 44.954 0.506 RESID 10 (G): H 7.810 7.810 8.005 -0.195 RESID 11 (K): N 121.600 121.600 121.002 0.598 RESID 11 (K): HA 4.361 4.361 4.465 -0.104 RESID 11 (K): C 175.940 175.940 175.451 0.489 RESID 11 (K): CA 56.280 56.280 55.997 0.283 RESID 11 (K): CB 33.200 33.200 33.195 0.005 RESID 11 (K): H 7.280 7.280 8.044 -0.764 RESID 12 (T): N 120.440 120.440 117.741 2.699 RESID 12 (T): HA 5.046 5.046 5.294 -0.248 RESID 12 (T): C 174.320 174.320 174.107 0.213 RESID 12 (T): CA 62.390 62.390 61.218 1.172 RESID 12 (T): CB 69.910 69.910 70.931 -1.021 RESID 12 (T): H 8.650 8.650 8.223 0.427 RESID 13 (I): N 127.110 127.110 121.794 5.316 RESID 13 (I): HA 4.544 4.544 4.841 -0.297 RESID 13 (I): C 175.220 175.220 173.748 1.472 RESID 13 (I): CA 59.980 59.980 59.745 0.235 RESID 13 (I): CB 40.950 40.950 40.825 0.125 RESID 13 (I): H 9.450 9.450 9.094 0.356 RESID 14 (T): N 121.520 121.520 119.538 1.982 RESID 14 (T): HA 4.964 4.964 5.026 -0.062 RESID 14 (T): C 173.790 173.790 173.350 0.440 RESID 14 (T): CA 61.940 61.940 60.784 1.156 RESID 14 (T): CB 69.650 69.650 70.168 -0.518 RESID 14 (T): H 8.710 8.710 8.232 0.478 RESID 15 (L): N 124.800 124.800 125.778 -0.978 RESID 15 (L): HA 4.780 4.780 4.752 0.028 RESID 15 (L): C 174.670 174.670 175.348 -0.678 RESID 15 (L): CA 52.830 52.830 53.197 -0.367 RESID 15 (L): CB 47.070 47.070 44.777 2.293 RESID 15 (L): H 8.710 8.710 8.175 0.535 RESID 16 (E): N 122.160 122.160 122.665 -0.505 RESID 16 (E): HA 4.917 4.917 4.418 0.499 RESID 16 (E): C 175.860 175.860 175.344 0.516 RESID 16 (E): CA 54.820 54.820 55.514 -0.694 RESID 16 (E): CB 29.450 29.450 29.884 -0.434 RESID 16 (E): H 8.140 8.140 8.398 -0.258 RESID 17 (V): N 117.210 117.210 120.861 -3.651 RESID 17 (V): HA 4.714 4.714 4.516 0.198 RESID 17 (V): C 174.160 174.160 174.624 -0.464 RESID 17 (V): CA 58.430 58.430 59.184 -0.754 RESID 17 (V): CB 36.400 36.400 35.224 1.176 RESID 17 (V): H 8.900 8.900 8.044 0.856 RESID 18 (E): N 118.990 118.990 119.980 -0.990 RESID 18 (E): HA 5.079 5.079 4.882 0.197 RESID 18 (E): C 176.160 176.160 175.817 0.343 RESID 18 (E): CA 52.720 52.720 52.555 0.165 RESID 18 (E): CB 30.310 30.310 31.820 -1.510 RESID 18 (E): H 8.640 8.640 8.379 0.261 RESID 19 (P): HA 4.141 4.141 4.311 -0.170 RESID 19 (P): C 175.310 175.310 177.760 -2.450 RESID 19 (P): CA 65.470 65.470 64.992 0.478 RESID 19 (P): CB 31.950 31.950 32.026 -0.076 RESID 20 (S): N 103.400 103.400 113.038 -9.638 RESID 20 (S): HA 4.370 4.370 4.356 0.014 RESID 20 (S): C 174.660 174.660 174.841 -0.181 RESID 20 (S): CA 57.400 57.400 59.157 -1.757 RESID 20 (S): CB 63.370 63.370 63.011 0.359 RESID 20 (S): H 7.040 7.040 8.206 -1.166 RESID 21 (D): N 123.480 123.480 122.524 0.956 RESID 21 (D): HA 4.695 4.695 4.766 -0.071 RESID 21 (D): C 176.360 176.360 175.133 1.227 RESID 21 (D): CA 55.700 55.700 54.153 1.548 RESID 21 (D): CB 40.800 40.800 42.049 -1.249 RESID 21 (D): H 8.030 8.030 7.956 0.074 RESID 22 (T): N 108.800 108.800 112.836 -4.036 RESID 22 (T): HA 4.920 4.920 4.847 0.073 RESID 22 (T): C 176.750 176.750 176.270 0.480 RESID 22 (T): CA 59.690 59.690 60.860 -1.170 RESID 22 (T): CB 71.200 71.200 71.838 -0.638 RESID 22 (T): H 7.900 7.900 8.114 -0.214 RESID 23 (I): N 121.190 121.190 123.458 -2.268 RESID 23 (I): HA 3.657 3.657 3.682 -0.025 RESID 23 (I): C 179.040 179.040 177.642 1.398 RESID 23 (I): CA 62.260 62.260 63.594 -1.334 RESID 23 (I): CB 34.350 34.350 36.321 -1.971 RESID 23 (I): H 8.560 8.560 9.092 -0.532 RESID 24 (E): N 120.830 120.830 120.689 0.141 RESID 24 (E): HA 3.917 3.917 3.925 -0.008 RESID 24 (E): C 178.640 178.640 178.710 -0.070 RESID 24 (E): CA 60.220 60.220 60.059 0.161 RESID 24 (E): CB 28.280 28.280 29.317 -1.036 RESID 24 (E): H 9.760 9.760 8.269 1.491 RESID 25 (N): N 120.570 120.570 118.336 2.234 RESID 25 (N): HA 4.525 4.525 4.556 -0.031 RESID 25 (N): C 178.380 178.380 178.178 0.202 RESID 25 (N): CA 56.060 56.060 55.984 0.076 RESID 25 (N): CB 38.450 38.450 38.437 0.013 RESID 25 (N): H 7.920 7.920 7.695 0.225 RESID 26 (V): N 121.710 121.710 120.951 0.759 RESID 26 (V): HA 3.397 3.397 3.538 -0.141 RESID 26 (V): C 177.950 177.950 177.686 0.264 RESID 26 (V): CA 67.660 67.660 67.117 0.543 RESID 26 (V): CB 30.840 30.840 31.534 -0.694 RESID 26 (V): H 8.070 8.070 8.127 -0.057 RESID 27 (K): N 118.860 118.860 120.928 -2.068 RESID 27 (K): HA 4.580 4.580 4.213 0.367 RESID 27 (K): C 180.550 180.550 179.180 1.370 RESID 27 (K): CA 59.250 59.250 59.806 -0.556 RESID 27 (K): CB 33.730 33.730 32.324 1.406 RESID 27 (K): H 8.560 8.560 8.540 0.020 RESID 28 (A): N 123.440 123.440 118.752 4.688 RESID 28 (A): HA 4.160 4.160 4.047 0.113 RESID 28 (A): C 180.300 180.300 179.137 1.163 RESID 28 (A): CA 55.370 55.370 54.970 0.400 RESID 28 (A): CB 17.710 17.710 18.495 -0.785 RESID 28 (A): H 8.060 8.060 8.284 -0.224 RESID 29 (K): N 119.940 119.940 118.726 1.214 RESID 29 (K): HA 4.207 4.207 4.215 -0.008 RESID 29 (K): C 180.320 180.320 178.539 1.781 RESID 29 (K): CA 59.650 59.650 58.375 1.275 RESID 29 (K): CB 33.290 33.290 32.473 0.817 RESID 29 (K): H 7.850 7.850 7.209 0.641 RESID 30 (I): N 121.080 121.080 121.640 -0.560 RESID 30 (I): HA 3.507 3.507 3.537 -0.030 RESID 30 (I): C 178.310 178.310 177.616 0.694 RESID 30 (I): CA 66.150 66.150 65.384 0.766 RESID 30 (I): CB 36.800 36.800 36.807 -0.007 RESID 30 (I): H 8.280 8.280 8.796 -0.516 RESID 31 (Q): N 123.490 123.490 119.358 4.132 RESID 31 (Q): HA 3.829 3.829 3.938 -0.109 RESID 31 (Q): C 178.890 178.890 177.939 0.951 RESID 31 (Q): CA 60.000 60.000 59.190 0.810 RESID 31 (Q): CB 27.720 27.720 28.445 -0.725 RESID 31 (Q): H 8.580 8.580 8.002 0.578 RESID 32 (D): N 119.360 119.360 118.682 0.678 RESID 32 (D): HA 4.354 4.354 4.414 -0.060 RESID 32 (D): C 177.250 177.250 177.940 -0.690 RESID 32 (D): CA 57.190 57.190 56.559 0.631 RESID 32 (D): CB 40.580 40.580 40.907 -0.327 RESID 32 (D): H 8.010 8.010 7.709 0.301 RESID 33 (K): N 115.130 115.130 118.781 -3.651 RESID 33 (K): HA 4.337 4.337 4.212 0.125 RESID 33 (K): C 177.870 177.870 178.647 -0.777 RESID 33 (K): CA 58.050 58.050 58.318 -0.268 RESID 33 (K): CB 34.170 34.170 33.663 0.507 RESID 33 (K): H 7.430 7.430 7.803 -0.373 RESID 34 (E): N 113.870 113.870 116.093 -2.223 RESID 34 (E): HA 4.625 4.625 4.424 0.201 RESID 34 (E): C 177.840 177.840 176.860 0.980 RESID 34 (E): CA 55.170 55.170 56.207 -1.037 RESID 34 (E): CB 32.660 32.660 30.702 1.958 RESID 34 (E): H 8.740 8.740 8.156 0.584 RESID 35 (G): N 108.650 108.650 108.139 0.511 RESID 35 (G): C 173.960 173.960 174.706 -0.746 RESID 35 (G): CA 46.080 46.080 45.526 0.554 RESID 35 (G): H 8.530 8.530 7.817 0.713 RESID 36 (I): N 119.880 119.880 122.619 -2.739 RESID 36 (I): HA 4.445 4.445 4.248 0.197 RESID 36 (I): C 173.590 173.590 174.323 -0.733 RESID 36 (I): CA 57.750 57.750 58.628 -0.878 RESID 36 (I): CB 40.580 40.580 37.725 2.855 RESID 36 (I): H 6.150 6.150 7.805 -1.655 RESID 37 (P): HA 4.634 4.634 4.756 -0.122 RESID 37 (P): C 176.940 176.940 176.558 0.382 RESID 37 (P): CA 61.660 61.660 61.144 0.516 RESID 37 (P): CB 31.850 31.850 31.250 0.600 RESID 38 (P): HA 4.117 4.117 4.224 -0.107 RESID 38 (P): C 178.320 178.320 178.709 -0.389 RESID 38 (P): CA 66.260 66.260 65.154 1.106 RESID 38 (P): CB 32.890 32.890 31.852 1.038 RESID 39 (D): N 113.380 113.380 119.080 -5.700 RESID 39 (D): HA 4.430 4.430 4.166 0.264 RESID 39 (D): C 177.090 177.090 178.023 -0.933 RESID 39 (D): CA 55.640 55.640 57.123 -1.483 RESID 39 (D): CB 39.540 39.540 40.288 -0.748 RESID 39 (D): H 8.550 8.550 8.427 0.123 RESID 40 (Q): N 116.780 116.780 117.693 -0.913 RESID 40 (Q): HA 4.464 4.464 4.082 0.382 RESID 40 (Q): C 175.380 175.380 176.651 -1.271 RESID 40 (Q): CA 55.640 55.640 57.581 -1.941 RESID 40 (Q): CB 30.140 30.140 29.495 0.645 RESID 40 (Q): H 7.820 7.820 7.649 0.171 RESID 41 (Q): N 117.720 117.720 117.856 -0.136 RESID 41 (Q): HA 4.244 4.244 4.143 0.101 RESID 41 (Q): C 176.300 176.300 175.794 0.506 RESID 41 (Q): CA 56.470 56.470 57.182 -0.712 RESID 41 (Q): CB 31.650 31.650 29.381 2.269 RESID 41 (Q): H 7.480 7.480 7.335 0.145 RESID 42 (R): N 122.680 122.680 121.070 1.610 RESID 42 (R): HA 4.500 4.500 4.652 -0.152 RESID 42 (R): C 174.050 174.050 174.284 -0.234 RESID 42 (R): CA 55.050 55.050 54.276 0.774 RESID 42 (R): CB 31.750 31.750 33.654 -1.904 RESID 42 (R): H 8.530 8.530 8.243 0.287 RESID 43 (L): N 124.040 124.040 124.840 -0.800 RESID 43 (L): C 175.290 175.290 176.199 -0.909 RESID 43 (L): CA 52.980 52.980 54.234 -1.254 RESID 43 (L): CB 45.790 45.790 43.477 2.313 RESID 43 (L): H 8.820 8.820 8.823 -0.003 RESID 44 (I): N 121.920 121.920 123.449 -1.529 RESID 44 (I): HA 4.992 4.992 4.763 0.229 RESID 44 (I): C 176.060 176.060 174.272 1.788 RESID 44 (I): CA 58.980 58.980 60.810 -1.830 RESID 44 (I): CB 41.420 41.420 41.534 -0.114 RESID 44 (I): H 9.030 9.030 8.538 0.492 RESID 45 (F): N 125.390 125.390 127.703 -2.313 RESID 45 (F): HA 5.045 5.045 5.046 -0.001 RESID 45 (F): C 174.470 174.470 174.445 0.025 RESID 45 (F): CA 57.020 57.020 56.364 0.656 RESID 45 (F): CB 43.760 43.760 43.107 0.653 RESID 45 (F): H 8.830 8.830 8.952 -0.122 RESID 46 (A): N 132.200 132.200 128.512 3.688 RESID 46 (A): HA 3.690 3.690 3.542 0.148 RESID 46 (A): C 177.290 177.290 176.744 0.546 RESID 46 (A): CA 52.540 52.540 52.947 -0.407 RESID 46 (A): CB 16.570 16.570 15.984 0.586 RESID 46 (A): H 8.810 8.810 8.980 -0.170 RESID 47 (G): N 102.340 102.340 103.341 -1.001 RESID 47 (G): C 173.810 173.810 174.280 -0.470 RESID 47 (G): CA 45.350 45.350 45.058 0.292 RESID 47 (G): H 8.130 8.130 8.377 -0.247 RESID 48 (K): N 121.570 121.570 122.356 -0.786 RESID 48 (K): HA 4.622 4.622 4.554 0.068 RESID 48 (K): C 174.700 174.700 175.180 -0.480 RESID 48 (K): CA 54.550 54.550 54.860 -0.310 RESID 48 (K): CB 34.530 34.530 34.295 0.235 RESID 48 (K): H 7.980 7.980 8.117 -0.137 RESID 49 (Q): N 122.410 122.410 126.191 -3.781 RESID 49 (Q): HA 4.560 4.560 4.522 0.038 RESID 49 (Q): C 175.670 175.670 175.459 0.211 RESID 49 (Q): CA 55.740 55.740 55.725 0.015 RESID 49 (Q): CB 29.000 29.000 28.964 0.036 RESID 49 (Q): H 8.600 8.600 8.660 -0.060 RESID 50 (L): N 125.520 125.520 129.480 -3.960 RESID 50 (L): HA 4.090 4.090 3.997 0.093 RESID 50 (L): C 176.660 176.660 175.835 0.825 RESID 50 (L): CA 54.240 54.240 54.609 -0.369 RESID 50 (L): CB 41.570 41.570 41.862 -0.292 RESID 50 (L): H 8.530 8.530 8.698 -0.168 RESID 51 (E): N 122.940 122.940 124.020 -1.080 RESID 51 (E): HA 4.488 4.488 4.518 -0.030 RESID 51 (E): C 175.870 175.870 176.430 -0.560 RESID 51 (E): CA 55.960 55.960 54.429 1.531 RESID 51 (E): CB 31.570 31.570 33.082 -1.512 RESID 51 (E): H 8.400 8.400 7.993 0.407 RESID 52 (D): N 120.030 120.030 124.241 -4.211 RESID 52 (D): HA 4.359 4.359 4.622 -0.263 RESID 52 (D): C 177.330 177.330 176.845 0.485 RESID 52 (D): CA 56.960 56.960 56.170 0.790 RESID 52 (D): CB 40.850 40.850 41.103 -0.254 RESID 52 (D): H 8.160 8.160 8.824 -0.664 RESID 53 (G): N 106.660 106.660 105.774 0.886 RESID 53 (G): C 174.870 174.870 174.619 0.251 RESID 53 (G): CA 45.170 45.170 44.783 0.387 RESID 53 (G): H 9.390 9.390 7.911 1.479 RESID 54 (R): N 119.050 119.050 120.790 -1.740 RESID 54 (R): HA 4.695 4.695 4.638 0.057 RESID 54 (R): C 175.350 175.350 175.250 0.100 RESID 54 (R): CA 54.390 54.390 54.995 -0.605 RESID 54 (R): CB 32.650 32.650 32.783 -0.133 RESID 54 (R): H 7.460 7.460 7.356 0.104 RESID 55 (T): N 108.400 108.400 112.062 -3.662 RESID 55 (T): HA 5.240 5.240 5.021 0.219 RESID 55 (T): C 176.560 176.560 176.112 0.448 RESID 55 (T): CA 59.690 59.690 60.388 -0.698 RESID 55 (T): CB 72.260 72.260 70.705 1.555 RESID 55 (T): H 8.730 8.730 8.801 -0.071 RESID 56 (L): N 117.920 117.920 121.378 -3.458 RESID 56 (L): HA 4.060 4.060 3.993 0.067 RESID 56 (L): C 180.810 180.810 179.136 1.674 RESID 56 (L): CA 58.710 58.710 58.667 0.043 RESID 56 (L): CB 40.370 40.370 41.468 -1.099 RESID 56 (L): H 8.140 8.140 8.281 -0.141 RESID 57 (S): N 113.330 113.330 112.989 0.341 RESID 57 (S): HA 4.370 4.370 4.161 0.209 RESID 57 (S): C 178.310 178.310 175.798 2.512 RESID 57 (S): CA 61.080 61.080 61.645 -0.565 RESID 57 (S): CB 62.530 62.530 62.666 -0.136 RESID 57 (S): H 8.470 8.470 8.101 0.369 RESID 58 (D): N 124.190 124.190 120.008 4.182 RESID 58 (D): HA 4.296 4.296 4.459 -0.163 RESID 58 (D): C 177.400 177.400 176.840 0.560 RESID 58 (D): CA 57.180 57.180 56.154 1.026 RESID 58 (D): CB 40.100 40.100 40.864 -0.764 RESID 58 (D): H 7.930 7.930 7.970 -0.040 RESID 59 (Y): N 115.510 115.510 115.770 -0.260 RESID 59 (Y): HA 4.670 4.670 4.599 0.071 RESID 59 (Y): C 174.700 174.700 175.548 -0.848 RESID 59 (Y): CA 58.250 58.250 57.736 0.514 RESID 59 (Y): CB 40.070 40.070 39.072 0.998 RESID 59 (Y): H 7.250 7.250 7.437 -0.187 RESID 60 (N): N 115.900 115.900 117.489 -1.589 RESID 60 (N): HA 4.355 4.355 4.412 -0.057 RESID 60 (N): C 174.340 174.340 174.698 -0.358 RESID 60 (N): CA 54.120 54.120 54.036 0.084 RESID 60 (N): CB 37.410 37.410 37.317 0.093 RESID 60 (N): H 8.150 8.150 7.978 0.172 RESID 61 (I): N 118.600 118.600 120.419 -1.819 RESID 61 (I): HA 3.393 3.393 3.788 -0.395 RESID 61 (I): C 174.610 174.610 175.043 -0.433 RESID 61 (I): CA 62.420 62.420 62.597 -0.177 RESID 61 (I): CB 36.740 36.740 38.223 -1.483 RESID 61 (I): H 7.250 7.250 8.035 -0.785 RESID 62 (Q): N 124.740 124.740 122.643 2.097 RESID 62 (Q): HA 4.506 4.506 4.570 -0.064 RESID 62 (Q): C 175.970 175.970 174.400 1.570 RESID 62 (Q): CA 53.660 53.660 53.278 0.383 RESID 62 (Q): CB 31.650 31.650 32.349 -0.699 RESID 62 (Q): H 7.610 7.610 8.402 -0.792 RESID 63 (K): N 120.300 120.300 122.581 -2.281 RESID 63 (K): HA 4.001 4.001 4.048 -0.047 RESID 63 (K): C 175.810 175.810 177.199 -1.389 RESID 63 (K): CA 57.790 57.790 57.966 -0.176 RESID 63 (K): CB 32.650 32.650 32.324 0.326 RESID 63 (K): H 8.490 8.490 8.739 -0.249 RESID 64 (E): N 113.950 113.950 121.630 -7.680 RESID 64 (E): HA 3.465 3.465 3.942 -0.477 RESID 64 (E): C 175.250 175.250 176.359 -1.109 RESID 64 (E): CA 57.890 57.890 57.890 0.000 RESID 64 (E): CB 25.900 25.900 28.925 -3.026 RESID 64 (E): H 9.280 9.280 8.724 0.556 RESID 65 (S): N 114.730 114.730 114.929 -0.199 RESID 65 (S): HA 4.640 4.640 4.461 0.179 RESID 65 (S): C 172.160 172.160 173.574 -1.414 RESID 65 (S): CA 60.890 60.890 59.575 1.315 RESID 65 (S): CB 64.910 64.910 64.241 0.669 RESID 65 (S): H 7.670 7.670 7.870 -0.200 RESID 66 (T): N 117.110 117.110 115.653 1.457 RESID 66 (T): HA 5.270 5.270 4.986 0.284 RESID 66 (T): C 173.950 173.950 173.300 0.650 RESID 66 (T): CA 62.340 62.340 62.368 -0.028 RESID 66 (T): CB 70.080 70.080 70.533 -0.453 RESID 66 (T): H 8.730 8.730 8.313 0.417 RESID 67 (L): N 127.110 127.110 126.944 0.166 RESID 67 (L): HA 5.060 5.060 4.753 0.307 RESID 67 (L): C 175.770 175.770 175.634 0.136 RESID 67 (L): CA 53.900 53.900 54.136 -0.235 RESID 67 (L): CB 44.260 44.260 43.887 0.373 RESID 67 (L): H 9.410 9.410 9.036 0.374 RESID 68 (H): N 118.380 118.380 120.526 -2.146 RESID 68 (H): HA 5.240 5.240 5.704 -0.464 RESID 68 (H): C 173.150 173.150 174.424 -1.274 RESID 68 (H): CA 55.000 55.000 53.814 1.186 RESID 68 (H): CB 30.530 30.530 33.412 -2.882 RESID 68 (H): H 9.230 9.230 9.100 0.130 RESID 69 (L): N 124.460 124.460 122.015 2.445 RESID 69 (L): HA 5.190 5.190 4.929 0.261 RESID 69 (L): C 175.270 175.270 174.876 0.394 RESID 69 (L): CA 53.890 53.890 54.576 -0.686 RESID 69 (L): CB 44.380 44.380 44.812 -0.432 RESID 69 (L): H 8.340 8.340 7.178 1.162 RESID 70 (V): N 126.940 126.940 125.544 1.396 RESID 70 (V): HA 4.350 4.350 4.134 0.216 RESID 70 (V): C 174.000 174.000 174.879 -0.879 RESID 70 (V): CA 60.800 60.800 60.905 -0.105 RESID 70 (V): CB 34.910 34.910 33.437 1.473 RESID 70 (V): H 9.200 9.200 7.857 1.343 RESID 71 (L): N 123.130 123.130 126.033 -2.903 RESID 71 (L): HA 5.060 5.060 4.323 0.737 RESID 71 (L): C 177.830 177.830 176.816 1.014 RESID 71 (L): CA 53.940 53.940 53.984 -0.044 RESID 71 (L): CB 42.850 42.850 41.935 0.915 RESID 71 (L): H 8.120 8.120 8.352 -0.232 RESID 72 (R): N 123.490 123.490 125.311 -1.821 RESID 72 (R): HA 4.301 4.301 4.110 0.191 RESID 72 (R): C 175.350 175.350 175.449 -0.099 RESID 72 (R): CA 55.610 55.610 56.620 -1.010 RESID 72 (R): CB 31.350 31.350 30.661 0.689 RESID 72 (R): H 8.580 8.580 7.939 0.641 N HA C CA CB H RESID 3 (I): -4.392 -0.279 -1.287 0.125 1.275 0.467 RESID 4 (F): -3.629 0.665 -0.033 -1.412 0.005 -0.281 RESID 5 (V): -0.432 0.010 0.547 -0.790 0.306 0.254 RESID 6 (K): -1.674 0.224 1.331 -0.311 -0.602 0.224 RESID 7 (T): -5.200 0.440 1.085 -0.170 0.279 0.228 RESID 8 (L): -0.201 -0.013 1.230 0.090 -0.174 0.678 RESID 9 (T): -2.377 -0.002 0.399 -0.260 0.301 -0.179 RESID 10 (G): -2.091 ----- 0.495 0.506 ----- -0.195 RESID 11 (K): 0.598 -0.104 0.489 0.283 0.005 -0.764 RESID 12 (T): 2.699 -0.248 0.213 1.172 -1.021 0.427 RESID 13 (I): 5.316 -0.297 1.472 0.235 0.125 0.356 RESID 14 (T): 1.982 -0.062 0.440 1.156 -0.518 0.478 RESID 15 (L): -0.978 0.028 -0.678 -0.367 2.293 0.535 RESID 16 (E): -0.505 0.499 0.516 -0.694 -0.434 -0.258 RESID 17 (V): -3.651 0.198 -0.464 -0.754 1.176 0.856 RESID 18 (E): -0.990 0.197 0.343 0.165 -1.510 0.261 RESID 19 (P): ----- -0.170 -2.450 0.478 -0.076 ----- RESID 20 (S): -9.638 0.014 -0.181 -1.757 0.359 -1.166 RESID 21 (D): 0.956 -0.071 1.227 1.548 -1.249 0.074 RESID 22 (T): -4.036 0.073 0.480 -1.170 -0.638 -0.214 RESID 23 (I): -2.268 -0.025 1.398 -1.334 -1.971 -0.532 RESID 24 (E): 0.141 -0.008 -0.070 0.161 -1.036 1.491 RESID 25 (N): 2.234 -0.031 0.202 0.076 0.013 0.225 RESID 26 (V): 0.759 -0.141 0.264 0.543 -0.694 -0.057 RESID 27 (K): -2.068 0.367 1.370 -0.556 1.406 0.020 RESID 28 (A): 4.688 0.113 1.163 0.400 -0.785 -0.224 RESID 29 (K): 1.214 -0.008 1.781 1.275 0.817 0.641 RESID 30 (I): -0.560 -0.030 0.694 0.766 -0.007 -0.516 RESID 31 (Q): 4.132 -0.109 0.951 0.810 -0.725 0.578 RESID 32 (D): 0.678 -0.060 -0.690 0.631 -0.327 0.301 RESID 33 (K): -3.651 0.125 -0.777 -0.268 0.507 -0.373 RESID 34 (E): -2.223 0.201 0.980 -1.037 1.958 0.584 RESID 35 (G): 0.511 ----- -0.746 0.554 ----- 0.713 RESID 36 (I): -2.739 0.197 -0.733 -0.878 2.855 -1.655 RESID 37 (P): ----- -0.122 0.382 0.516 0.600 ----- RESID 38 (P): ----- -0.107 -0.389 1.106 1.038 ----- RESID 39 (D): -5.700 0.264 -0.933 -1.483 -0.748 0.123 RESID 40 (Q): -0.913 0.382 -1.271 -1.941 0.645 0.171 RESID 41 (Q): -0.136 0.101 0.506 -0.712 2.269 0.145 RESID 42 (R): 1.610 -0.152 -0.234 0.774 -1.904 0.287 RESID 43 (L): -0.800 ----- -0.909 -1.254 2.313 -0.003 RESID 44 (I): -1.529 0.229 1.788 -1.830 -0.114 0.492 RESID 45 (F): -2.313 -0.001 0.025 0.656 0.653 -0.122 RESID 46 (A): 3.688 0.148 0.546 -0.407 0.586 -0.170 RESID 47 (G): -1.001 ----- -0.470 0.292 ----- -0.247 RESID 48 (K): -0.786 0.068 -0.480 -0.310 0.235 -0.137 RESID 49 (Q): -3.781 0.038 0.211 0.015 0.036 -0.060 RESID 50 (L): -3.960 0.093 0.825 -0.369 -0.292 -0.168 RESID 51 (E): -1.080 -0.030 -0.560 1.531 -1.512 0.407 RESID 52 (D): -4.211 -0.263 0.485 0.790 -0.254 -0.664 RESID 53 (G): 0.886 ----- 0.251 0.387 ----- 1.479 RESID 54 (R): -1.740 0.057 0.100 -0.605 -0.133 0.104 RESID 55 (T): -3.662 0.219 0.448 -0.698 1.555 -0.071 RESID 56 (L): -3.458 0.067 1.674 0.043 -1.099 -0.141 RESID 57 (S): 0.341 0.209 2.512 -0.565 -0.136 0.369 RESID 58 (D): 4.182 -0.163 0.560 1.026 -0.764 -0.040 RESID 59 (Y): -0.260 0.071 -0.848 0.514 0.998 -0.187 RESID 60 (N): -1.589 -0.057 -0.358 0.084 0.093 0.172 RESID 61 (I): -1.819 -0.395 -0.433 -0.177 -1.483 -0.785 RESID 62 (Q): 2.097 -0.064 1.570 0.383 -0.699 -0.792 RESID 63 (K): -2.281 -0.047 -1.389 -0.176 0.326 -0.249 RESID 64 (E): -7.680 -0.477 -1.109 0.000 -3.026 0.556 RESID 65 (S): -0.199 0.179 -1.414 1.315 0.669 -0.200 RESID 66 (T): 1.457 0.284 0.650 -0.028 -0.453 0.417 RESID 67 (L): 0.166 0.307 0.136 -0.235 0.373 0.374 RESID 68 (H): -2.146 -0.464 -1.274 1.186 -2.882 0.130 RESID 69 (L): 2.445 0.261 0.394 -0.686 -0.432 1.162 RESID 70 (V): 1.396 0.216 -0.879 -0.105 1.473 1.343 RESID 71 (L): -2.903 0.737 1.014 -0.044 0.915 -0.232 RESID 72 (R): -1.821 0.191 -0.099 -1.010 0.689 0.641 DATA CS_STAT_INFO N RMS: 2.947 ppm Count: 68 Average Difference: 1.009 +/- 2.789 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 74 Average Difference: -0.077 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.953 ppm Count: 71 Average Difference: -0.187 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 0.816 ppm Count: 71 Average Difference: 0.038 +/- 0.820 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 67 Average Difference: -0.026 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 68 Average Difference: -0.109 +/- 0.555 ppm ############################################################################ For conformer 52: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.286 2.934 RESID 2 (Q): HA 5.249 5.249 5.465 -0.216 RESID 2 (Q): C 175.920 175.920 175.619 0.301 RESID 2 (Q): CA 55.080 55.080 54.111 0.969 RESID 2 (Q): CB 30.760 30.760 30.983 -0.223 RESID 2 (Q): H 8.900 8.900 8.262 0.638 RESID 3 (I): N 115.340 115.340 116.743 -1.403 RESID 3 (I): HA 4.213 4.213 4.282 -0.069 RESID 3 (I): C 172.450 172.450 173.609 -1.159 RESID 3 (I): CA 59.570 59.570 59.469 0.101 RESID 3 (I): CB 42.210 42.210 40.902 1.308 RESID 3 (I): H 8.320 8.320 7.888 0.432 RESID 4 (F): N 118.110 118.110 120.044 -1.934 RESID 4 (F): HA 5.630 5.630 5.557 0.073 RESID 4 (F): C 175.320 175.320 175.331 -0.011 RESID 4 (F): CA 55.210 55.210 55.330 -0.119 RESID 4 (F): CB 41.480 41.480 41.840 -0.360 RESID 4 (F): H 8.610 8.610 8.522 0.088 RESID 5 (V): N 121.000 121.000 122.464 -1.464 RESID 5 (V): HA 4.725 4.725 4.952 -0.227 RESID 5 (V): C 174.870 174.870 174.529 0.341 RESID 5 (V): CA 60.620 60.620 61.112 -0.492 RESID 5 (V): CB 34.230 34.230 34.270 -0.040 RESID 5 (V): H 9.300 9.300 8.885 0.415 RESID 6 (K): N 127.520 127.520 129.007 -1.487 RESID 6 (K): HA 5.367 5.367 5.230 0.137 RESID 6 (K): C 177.140 177.140 176.080 1.060 RESID 6 (K): CA 54.520 54.520 54.164 0.356 RESID 6 (K): CB 35.050 35.050 35.566 -0.516 RESID 6 (K): H 8.820 8.820 9.291 -0.471 RESID 7 (T): N 115.400 115.400 118.885 -3.485 RESID 7 (T): HA 4.970 4.970 5.023 -0.053 RESID 7 (T): C 176.910 176.910 176.866 0.044 RESID 7 (T): CA 60.470 60.470 59.724 0.746 RESID 7 (T): CB 70.630 70.630 70.279 0.351 RESID 7 (T): H 8.730 8.730 7.999 0.731 RESID 8 (L): N 121.330 121.330 122.737 -1.407 RESID 8 (L): HA 4.310 4.310 3.958 0.352 RESID 8 (L): C 178.800 178.800 177.889 0.911 RESID 8 (L): CA 57.580 57.580 57.562 0.018 RESID 8 (L): CB 41.970 41.970 41.006 0.964 RESID 8 (L): H 9.100 9.100 8.958 0.142 RESID 9 (T): N 105.590 105.590 107.903 -2.313 RESID 9 (T): HA 4.428 4.428 4.299 0.129 RESID 9 (T): C 175.520 175.520 175.879 -0.359 RESID 9 (T): CA 61.400 61.400 61.926 -0.526 RESID 9 (T): CB 69.140 69.140 69.661 -0.521 RESID 9 (T): H 7.630 7.630 7.590 0.040 RESID 10 (G): N 108.890 108.890 111.334 -2.444 RESID 10 (G): C 174.070 174.070 174.358 -0.288 RESID 10 (G): CA 45.460 45.460 44.761 0.698 RESID 10 (G): H 7.810 7.810 8.117 -0.307 RESID 11 (K): N 121.600 121.600 122.060 -0.460 RESID 11 (K): HA 4.361 4.361 4.157 0.204 RESID 11 (K): C 175.940 175.940 175.438 0.502 RESID 11 (K): CA 56.280 56.280 57.155 -0.875 RESID 11 (K): CB 33.200 33.200 33.304 -0.104 RESID 11 (K): H 7.280 7.280 7.660 -0.380 RESID 12 (T): N 120.440 120.440 118.129 2.311 RESID 12 (T): HA 5.046 5.046 5.163 -0.117 RESID 12 (T): C 174.320 174.320 174.123 0.197 RESID 12 (T): CA 62.390 62.390 60.935 1.455 RESID 12 (T): CB 69.910 69.910 70.976 -1.066 RESID 12 (T): H 8.650 8.650 8.202 0.448 RESID 13 (I): N 127.110 127.110 124.053 3.057 RESID 13 (I): HA 4.544 4.544 4.596 -0.052 RESID 13 (I): C 175.220 175.220 174.246 0.974 RESID 13 (I): CA 59.980 59.980 60.552 -0.572 RESID 13 (I): CB 40.950 40.950 41.712 -0.762 RESID 13 (I): H 9.450 9.450 8.668 0.782 RESID 14 (T): N 121.520 121.520 118.726 2.794 RESID 14 (T): HA 4.964 4.964 5.113 -0.149 RESID 14 (T): C 173.790 173.790 172.830 0.960 RESID 14 (T): CA 61.940 61.940 60.716 1.224 RESID 14 (T): CB 69.650 69.650 70.860 -1.210 RESID 14 (T): H 8.710 8.710 8.199 0.511 RESID 15 (L): N 124.800 124.800 125.813 -1.013 RESID 15 (L): HA 4.780 4.780 4.746 0.034 RESID 15 (L): C 174.670 174.670 174.812 -0.142 RESID 15 (L): CA 52.830 52.830 53.833 -1.003 RESID 15 (L): CB 47.070 47.070 45.884 1.186 RESID 15 (L): H 8.710 8.710 7.985 0.725 RESID 16 (E): N 122.160 122.160 124.054 -1.894 RESID 16 (E): HA 4.917 4.917 4.423 0.494 RESID 16 (E): C 175.860 175.860 175.878 -0.018 RESID 16 (E): CA 54.820 54.820 55.229 -0.409 RESID 16 (E): CB 29.450 29.450 28.946 0.504 RESID 16 (E): H 8.140 8.140 8.656 -0.516 RESID 17 (V): N 117.210 117.210 120.854 -3.644 RESID 17 (V): HA 4.714 4.714 4.982 -0.268 RESID 17 (V): C 174.160 174.160 175.020 -0.860 RESID 17 (V): CA 58.430 58.430 58.706 -0.276 RESID 17 (V): CB 36.400 36.400 35.054 1.346 RESID 17 (V): H 8.900 8.900 8.232 0.668 RESID 18 (E): N 118.990 118.990 119.378 -0.388 RESID 18 (E): HA 5.079 5.079 4.837 0.242 RESID 18 (E): C 176.160 176.160 175.146 1.014 RESID 18 (E): CA 52.720 52.720 54.256 -1.536 RESID 18 (E): CB 30.310 30.310 30.781 -0.471 RESID 18 (E): H 8.640 8.640 8.585 0.055 RESID 19 (P): HA 4.141 4.141 4.490 -0.349 RESID 19 (P): C 175.310 175.310 177.946 -2.636 RESID 19 (P): CA 65.470 65.470 64.717 0.753 RESID 19 (P): CB 31.950 31.950 31.933 0.017 RESID 20 (S): N 103.400 103.400 114.380 -10.980 RESID 20 (S): HA 4.370 4.370 4.224 0.146 RESID 20 (S): C 174.660 174.660 174.399 0.261 RESID 20 (S): CA 57.400 57.400 60.120 -2.720 RESID 20 (S): CB 63.370 63.370 63.127 0.243 RESID 20 (S): H 7.040 7.040 7.930 -0.890 RESID 21 (D): N 123.480 123.480 121.965 1.515 RESID 21 (D): HA 4.695 4.695 4.754 -0.059 RESID 21 (D): C 176.360 176.360 175.817 0.543 RESID 21 (D): CA 55.700 55.700 55.020 0.680 RESID 21 (D): CB 40.800 40.800 41.618 -0.818 RESID 21 (D): H 8.030 8.030 7.464 0.566 RESID 22 (T): N 108.800 108.800 112.975 -4.175 RESID 22 (T): HA 4.920 4.920 4.796 0.124 RESID 22 (T): C 176.750 176.750 175.853 0.897 RESID 22 (T): CA 59.690 59.690 61.200 -1.510 RESID 22 (T): CB 71.200 71.200 70.401 0.799 RESID 22 (T): H 7.900 7.900 8.152 -0.252 RESID 23 (I): N 121.190 121.190 121.730 -0.540 RESID 23 (I): HA 3.657 3.657 3.792 -0.135 RESID 23 (I): C 179.040 179.040 177.690 1.350 RESID 23 (I): CA 62.260 62.260 62.109 0.151 RESID 23 (I): CB 34.350 34.350 36.233 -1.883 RESID 23 (I): H 8.560 8.560 9.056 -0.496 RESID 24 (E): N 120.830 120.830 120.952 -0.122 RESID 24 (E): HA 3.917 3.917 3.814 0.102 RESID 24 (E): C 178.640 178.640 178.408 0.232 RESID 24 (E): CA 60.220 60.220 60.364 -0.144 RESID 24 (E): CB 28.280 28.280 29.328 -1.048 RESID 24 (E): H 9.760 9.760 8.199 1.561 RESID 25 (N): N 120.570 120.570 116.165 4.405 RESID 25 (N): HA 4.525 4.525 4.599 -0.074 RESID 25 (N): C 178.380 178.380 178.034 0.346 RESID 25 (N): CA 56.060 56.060 55.230 0.830 RESID 25 (N): CB 38.450 38.450 38.153 0.297 RESID 25 (N): H 7.920 7.920 8.492 -0.572 RESID 26 (V): N 121.710 121.710 119.596 2.114 RESID 26 (V): HA 3.397 3.397 3.658 -0.261 RESID 26 (V): C 177.950 177.950 177.535 0.415 RESID 26 (V): CA 67.660 67.660 66.131 1.529 RESID 26 (V): CB 30.840 30.840 31.316 -0.476 RESID 26 (V): H 8.070 8.070 8.166 -0.096 RESID 27 (K): N 118.860 118.860 120.276 -1.416 RESID 27 (K): HA 4.580 4.580 4.150 0.430 RESID 27 (K): C 180.550 180.550 179.174 1.376 RESID 27 (K): CA 59.250 59.250 59.473 -0.223 RESID 27 (K): CB 33.730 33.730 32.166 1.564 RESID 27 (K): H 8.560 8.560 8.404 0.156 RESID 28 (A): N 123.440 123.440 121.482 1.958 RESID 28 (A): HA 4.160 4.160 3.995 0.165 RESID 28 (A): C 180.300 180.300 179.030 1.270 RESID 28 (A): CA 55.370 55.370 55.371 -0.001 RESID 28 (A): CB 17.710 17.710 18.397 -0.687 RESID 28 (A): H 8.060 8.060 8.533 -0.473 RESID 29 (K): N 119.940 119.940 119.220 0.720 RESID 29 (K): HA 4.207 4.207 3.984 0.223 RESID 29 (K): C 180.320 180.320 179.237 1.083 RESID 29 (K): CA 59.650 59.650 59.300 0.350 RESID 29 (K): CB 33.290 33.290 32.196 1.094 RESID 29 (K): H 7.850 7.850 7.492 0.358 RESID 30 (I): N 121.080 121.080 119.604 1.476 RESID 30 (I): HA 3.507 3.507 3.615 -0.108 RESID 30 (I): C 178.310 178.310 177.499 0.811 RESID 30 (I): CA 66.150 66.150 65.156 0.994 RESID 30 (I): CB 36.800 36.800 37.741 -0.941 RESID 30 (I): H 8.280 8.280 7.875 0.406 RESID 31 (Q): N 123.490 123.490 119.545 3.945 RESID 31 (Q): HA 3.829 3.829 4.007 -0.178 RESID 31 (Q): C 178.890 178.890 178.063 0.827 RESID 31 (Q): CA 60.000 60.000 58.743 1.257 RESID 31 (Q): CB 27.720 27.720 28.246 -0.526 RESID 31 (Q): H 8.580 8.580 7.954 0.626 RESID 32 (D): N 119.360 119.360 120.194 -0.834 RESID 32 (D): HA 4.354 4.354 4.376 -0.022 RESID 32 (D): C 177.250 177.250 178.002 -0.752 RESID 32 (D): CA 57.190 57.190 56.954 0.236 RESID 32 (D): CB 40.580 40.580 40.793 -0.213 RESID 32 (D): H 8.010 8.010 8.471 -0.461 RESID 33 (K): N 115.130 115.130 117.614 -2.484 RESID 33 (K): HA 4.337 4.337 4.315 0.022 RESID 33 (K): C 177.870 177.870 178.245 -0.375 RESID 33 (K): CA 58.050 58.050 58.441 -0.391 RESID 33 (K): CB 34.170 34.170 33.434 0.736 RESID 33 (K): H 7.430 7.430 7.697 -0.268 RESID 34 (E): N 113.870 113.870 115.276 -1.406 RESID 34 (E): HA 4.625 4.625 4.418 0.207 RESID 34 (E): C 177.840 177.840 177.611 0.229 RESID 34 (E): CA 55.170 55.170 56.095 -0.925 RESID 34 (E): CB 32.660 32.660 30.902 1.758 RESID 34 (E): H 8.740 8.740 7.792 0.948 RESID 35 (G): N 108.650 108.650 109.216 -0.566 RESID 35 (G): C 173.960 173.960 174.437 -0.477 RESID 35 (G): CA 46.080 46.080 45.897 0.183 RESID 35 (G): H 8.530 8.530 8.065 0.465 RESID 36 (I): N 119.880 119.880 121.663 -1.783 RESID 36 (I): HA 4.445 4.445 4.343 0.102 RESID 36 (I): C 173.590 173.590 174.281 -0.691 RESID 36 (I): CA 57.750 57.750 57.937 -0.187 RESID 36 (I): CB 40.580 40.580 38.760 1.821 RESID 36 (I): H 6.150 6.150 7.691 -1.541 RESID 37 (P): HA 4.634 4.634 5.073 -0.439 RESID 37 (P): C 176.940 176.940 175.973 0.967 RESID 37 (P): CA 61.660 61.660 60.715 0.945 RESID 37 (P): CB 31.850 31.850 31.341 0.509 RESID 38 (P): HA 4.117 4.117 4.105 0.012 RESID 38 (P): C 178.320 178.320 178.554 -0.234 RESID 38 (P): CA 66.260 66.260 65.894 0.366 RESID 38 (P): CB 32.890 32.890 31.696 1.194 RESID 39 (D): N 113.380 113.380 116.326 -2.946 RESID 39 (D): HA 4.430 4.430 4.305 0.125 RESID 39 (D): C 177.090 177.090 177.450 -0.360 RESID 39 (D): CA 55.640 55.640 56.563 -0.923 RESID 39 (D): CB 39.540 39.540 40.235 -0.695 RESID 39 (D): H 8.550 8.550 8.764 -0.214 RESID 40 (Q): N 116.780 116.780 115.849 0.931 RESID 40 (Q): HA 4.464 4.464 4.409 0.055 RESID 40 (Q): C 175.380 175.380 175.659 -0.279 RESID 40 (Q): CA 55.640 55.640 55.687 -0.047 RESID 40 (Q): CB 30.140 30.140 29.316 0.824 RESID 40 (Q): H 7.820 7.820 8.132 -0.312 RESID 41 (Q): N 117.720 117.720 119.139 -1.419 RESID 41 (Q): HA 4.244 4.244 4.726 -0.482 RESID 41 (Q): C 176.300 176.300 174.497 1.803 RESID 41 (Q): CA 56.470 56.470 55.150 1.320 RESID 41 (Q): CB 31.650 31.650 30.337 1.313 RESID 41 (Q): H 7.480 7.480 7.615 -0.135 RESID 42 (R): N 122.680 122.680 122.688 -0.008 RESID 42 (R): HA 4.500 4.500 4.769 -0.269 RESID 42 (R): C 174.050 174.050 173.974 0.076 RESID 42 (R): CA 55.050 55.050 54.385 0.665 RESID 42 (R): CB 31.750 31.750 33.494 -1.744 RESID 42 (R): H 8.530 8.530 8.317 0.213 RESID 43 (L): N 124.040 124.040 122.457 1.583 RESID 43 (L): C 175.290 175.290 175.417 -0.127 RESID 43 (L): CA 52.980 52.980 53.678 -0.698 RESID 43 (L): CB 45.790 45.790 45.078 0.713 RESID 43 (L): H 8.820 8.820 8.747 0.073 RESID 44 (I): N 121.920 121.920 122.436 -0.516 RESID 44 (I): HA 4.992 4.992 5.227 -0.235 RESID 44 (I): C 176.060 176.060 174.334 1.726 RESID 44 (I): CA 58.980 58.980 59.667 -0.687 RESID 44 (I): CB 41.420 41.420 41.565 -0.145 RESID 44 (I): H 9.030 9.030 8.320 0.710 RESID 45 (F): N 125.390 125.390 128.200 -2.810 RESID 45 (F): HA 5.045 5.045 4.972 0.073 RESID 45 (F): C 174.470 174.470 174.231 0.239 RESID 45 (F): CA 57.020 57.020 56.267 0.752 RESID 45 (F): CB 43.760 43.760 42.614 1.146 RESID 45 (F): H 8.830 8.830 8.901 -0.071 RESID 46 (A): N 132.200 132.200 129.688 2.512 RESID 46 (A): HA 3.690 3.690 3.679 0.011 RESID 46 (A): C 177.290 177.290 177.284 0.006 RESID 46 (A): CA 52.540 52.540 53.075 -0.535 RESID 46 (A): CB 16.570 16.570 16.690 -0.120 RESID 46 (A): H 8.810 8.810 8.833 -0.023 RESID 47 (G): N 102.340 102.340 103.411 -1.071 RESID 47 (G): C 173.810 173.810 174.950 -1.140 RESID 47 (G): CA 45.350 45.350 45.520 -0.170 RESID 47 (G): H 8.130 8.130 8.476 -0.346 RESID 48 (K): N 121.570 121.570 122.285 -0.715 RESID 48 (K): HA 4.622 4.622 4.290 0.332 RESID 48 (K): C 174.700 174.700 175.820 -1.120 RESID 48 (K): CA 54.550 54.550 55.737 -1.187 RESID 48 (K): CB 34.530 34.530 32.894 1.636 RESID 48 (K): H 7.980 7.980 7.981 -0.001 RESID 49 (Q): N 122.410 122.410 124.753 -2.343 RESID 49 (Q): HA 4.560 4.560 4.530 0.030 RESID 49 (Q): C 175.670 175.670 175.313 0.357 RESID 49 (Q): CA 55.740 55.740 55.954 -0.214 RESID 49 (Q): CB 29.000 29.000 29.621 -0.621 RESID 49 (Q): H 8.600 8.600 8.605 -0.005 RESID 50 (L): N 125.520 125.520 128.249 -2.729 RESID 50 (L): HA 4.090 4.090 3.953 0.137 RESID 50 (L): C 176.660 176.660 175.208 1.452 RESID 50 (L): CA 54.240 54.240 53.946 0.294 RESID 50 (L): CB 41.570 41.570 42.886 -1.316 RESID 50 (L): H 8.530 8.530 7.956 0.574 RESID 51 (E): N 122.940 122.940 122.896 0.044 RESID 51 (E): HA 4.488 4.488 4.637 -0.149 RESID 51 (E): C 175.870 175.870 176.175 -0.305 RESID 51 (E): CA 55.960 55.960 54.658 1.302 RESID 51 (E): CB 31.570 31.570 32.660 -1.091 RESID 51 (E): H 8.400 8.400 8.285 0.115 RESID 52 (D): N 120.030 120.030 120.622 -0.592 RESID 52 (D): HA 4.359 4.359 4.531 -0.172 RESID 52 (D): C 177.330 177.330 177.851 -0.521 RESID 52 (D): CA 56.960 56.960 56.725 0.235 RESID 52 (D): CB 40.850 40.850 40.712 0.138 RESID 52 (D): H 8.160 8.160 8.795 -0.635 RESID 53 (G): N 106.660 106.660 106.512 0.148 RESID 53 (G): C 174.870 174.870 175.000 -0.130 RESID 53 (G): CA 45.170 45.170 45.241 -0.071 RESID 53 (G): H 9.390 9.390 8.592 0.798 RESID 54 (R): N 119.050 119.050 119.650 -0.600 RESID 54 (R): HA 4.695 4.695 4.576 0.119 RESID 54 (R): C 175.350 175.350 175.510 -0.160 RESID 54 (R): CA 54.390 54.390 54.017 0.373 RESID 54 (R): CB 32.650 32.650 31.603 1.047 RESID 54 (R): H 7.460 7.460 7.530 -0.070 RESID 55 (T): N 108.400 108.400 110.712 -2.312 RESID 55 (T): HA 5.240 5.240 5.169 0.071 RESID 55 (T): C 176.560 176.560 176.202 0.358 RESID 55 (T): CA 59.690 59.690 59.624 0.066 RESID 55 (T): CB 72.260 72.260 71.830 0.430 RESID 55 (T): H 8.730 8.730 9.041 -0.311 RESID 56 (L): N 117.920 117.920 121.563 -3.643 RESID 56 (L): HA 4.060 4.060 3.933 0.127 RESID 56 (L): C 180.810 180.810 178.742 2.068 RESID 56 (L): CA 58.710 58.710 58.800 -0.090 RESID 56 (L): CB 40.370 40.370 41.562 -1.192 RESID 56 (L): H 8.140 8.140 8.235 -0.095 RESID 57 (S): N 113.330 113.330 114.750 -1.420 RESID 57 (S): HA 4.370 4.370 4.145 0.225 RESID 57 (S): C 178.310 178.310 176.789 1.521 RESID 57 (S): CA 61.080 61.080 62.159 -1.079 RESID 57 (S): CB 62.530 62.530 62.641 -0.111 RESID 57 (S): H 8.470 8.470 7.973 0.497 RESID 58 (D): N 124.190 124.190 122.239 1.951 RESID 58 (D): HA 4.296 4.296 4.238 0.058 RESID 58 (D): C 177.400 177.400 177.396 0.004 RESID 58 (D): CA 57.180 57.180 56.845 0.335 RESID 58 (D): CB 40.100 40.100 40.375 -0.275 RESID 58 (D): H 7.930 7.930 7.679 0.251 RESID 59 (Y): N 115.510 115.510 114.959 0.551 RESID 59 (Y): HA 4.670 4.670 4.756 -0.086 RESID 59 (Y): C 174.700 174.700 175.127 -0.427 RESID 59 (Y): CA 58.250 58.250 55.996 2.254 RESID 59 (Y): CB 40.070 40.070 38.806 1.264 RESID 59 (Y): H 7.250 7.250 7.322 -0.072 RESID 60 (N): N 115.900 115.900 118.842 -2.942 RESID 60 (N): HA 4.355 4.355 4.388 -0.033 RESID 60 (N): C 174.340 174.340 174.315 0.025 RESID 60 (N): CA 54.120 54.120 54.657 -0.537 RESID 60 (N): CB 37.410 37.410 37.644 -0.234 RESID 60 (N): H 8.150 8.150 8.136 0.014 RESID 61 (I): N 118.600 118.600 120.149 -1.549 RESID 61 (I): HA 3.393 3.393 3.965 -0.572 RESID 61 (I): C 174.610 174.610 175.031 -0.421 RESID 61 (I): CA 62.420 62.420 62.084 0.336 RESID 61 (I): CB 36.740 36.740 37.240 -0.500 RESID 61 (I): H 7.250 7.250 8.415 -1.165 RESID 62 (Q): N 124.740 124.740 127.653 -2.913 RESID 62 (Q): HA 4.506 4.506 4.696 -0.190 RESID 62 (Q): C 175.970 175.970 175.448 0.522 RESID 62 (Q): CA 53.660 53.660 53.664 -0.004 RESID 62 (Q): CB 31.650 31.650 30.763 0.887 RESID 62 (Q): H 7.610 7.610 8.090 -0.480 RESID 63 (K): N 120.300 120.300 119.243 1.057 RESID 63 (K): HA 4.001 4.001 3.910 0.091 RESID 63 (K): C 175.810 175.810 176.344 -0.534 RESID 63 (K): CA 57.790 57.790 58.015 -0.225 RESID 63 (K): CB 32.650 32.650 32.054 0.596 RESID 63 (K): H 8.490 8.490 8.408 0.082 RESID 64 (E): N 113.950 113.950 118.363 -4.413 RESID 64 (E): HA 3.465 3.465 3.716 -0.251 RESID 64 (E): C 175.250 175.250 175.792 -0.542 RESID 64 (E): CA 57.890 57.890 57.377 0.513 RESID 64 (E): CB 25.900 25.900 28.253 -2.353 RESID 64 (E): H 9.280 9.280 8.677 0.603 RESID 65 (S): N 114.730 114.730 114.808 -0.078 RESID 65 (S): HA 4.640 4.640 4.515 0.125 RESID 65 (S): C 172.160 172.160 173.985 -1.825 RESID 65 (S): CA 60.890 60.890 59.971 0.919 RESID 65 (S): CB 64.910 64.910 63.883 1.027 RESID 65 (S): H 7.670 7.670 7.337 0.333 RESID 66 (T): N 117.110 117.110 118.219 -1.109 RESID 66 (T): HA 5.270 5.270 5.012 0.258 RESID 66 (T): C 173.950 173.950 174.006 -0.056 RESID 66 (T): CA 62.340 62.340 61.901 0.439 RESID 66 (T): CB 70.080 70.080 69.746 0.334 RESID 66 (T): H 8.730 8.730 8.355 0.375 RESID 67 (L): N 127.110 127.110 127.630 -0.520 RESID 67 (L): HA 5.060 5.060 4.433 0.627 RESID 67 (L): C 175.770 175.770 175.486 0.284 RESID 67 (L): CA 53.900 53.900 53.435 0.465 RESID 67 (L): CB 44.260 44.260 44.318 -0.058 RESID 67 (L): H 9.410 9.410 9.025 0.385 RESID 68 (H): N 118.380 118.380 122.371 -3.991 RESID 68 (H): HA 5.240 5.240 5.225 0.015 RESID 68 (H): C 173.150 173.150 174.599 -1.449 RESID 68 (H): CA 55.000 55.000 54.413 0.587 RESID 68 (H): CB 30.530 30.530 29.374 1.156 RESID 68 (H): H 9.230 9.230 8.183 1.047 RESID 69 (L): N 124.460 124.460 128.861 -4.401 RESID 69 (L): HA 5.190 5.190 4.797 0.393 RESID 69 (L): C 175.270 175.270 174.705 0.565 RESID 69 (L): CA 53.890 53.890 54.755 -0.866 RESID 69 (L): CB 44.380 44.380 42.925 1.456 RESID 69 (L): H 8.340 8.340 8.442 -0.102 RESID 70 (V): N 126.940 126.940 127.919 -0.979 RESID 70 (V): HA 4.350 4.350 4.441 -0.091 RESID 70 (V): C 174.000 174.000 174.679 -0.679 RESID 70 (V): CA 60.800 60.800 60.398 0.402 RESID 70 (V): CB 34.910 34.910 34.421 0.489 RESID 70 (V): H 9.200 9.200 8.694 0.506 RESID 71 (L): N 123.130 123.130 126.862 -3.732 RESID 71 (L): HA 5.060 5.060 4.966 0.094 RESID 71 (L): C 177.830 177.830 177.305 0.525 RESID 71 (L): CA 53.940 53.940 54.545 -0.605 RESID 71 (L): CB 42.850 42.850 41.969 0.881 RESID 71 (L): H 8.120 8.120 8.442 -0.322 RESID 72 (R): N 123.490 123.490 121.971 1.519 RESID 72 (R): HA 4.301 4.301 4.628 -0.327 RESID 72 (R): C 175.350 175.350 175.898 -0.548 RESID 72 (R): CA 55.610 55.610 54.102 1.508 RESID 72 (R): CB 31.350 31.350 32.018 -0.668 RESID 72 (R): H 8.580 8.580 8.103 0.477 N HA C CA CB H RESID 3 (I): -1.403 -0.069 -1.159 0.101 1.308 0.432 RESID 4 (F): -1.934 0.073 -0.011 -0.119 -0.360 0.088 RESID 5 (V): -1.464 -0.227 0.341 -0.492 -0.040 0.415 RESID 6 (K): -1.487 0.137 1.060 0.356 -0.516 -0.471 RESID 7 (T): -3.485 -0.053 0.044 0.746 0.351 0.731 RESID 8 (L): -1.407 0.352 0.911 0.018 0.964 0.142 RESID 9 (T): -2.313 0.129 -0.359 -0.526 -0.521 0.040 RESID 10 (G): -2.444 ----- -0.288 0.698 ----- -0.307 RESID 11 (K): -0.460 0.204 0.502 -0.875 -0.104 -0.380 RESID 12 (T): 2.311 -0.117 0.197 1.455 -1.066 0.448 RESID 13 (I): 3.057 -0.052 0.974 -0.572 -0.762 0.782 RESID 14 (T): 2.794 -0.149 0.960 1.224 -1.210 0.511 RESID 15 (L): -1.013 0.034 -0.142 -1.003 1.186 0.725 RESID 16 (E): -1.894 0.494 -0.018 -0.409 0.504 -0.516 RESID 17 (V): -3.644 -0.268 -0.860 -0.276 1.346 0.668 RESID 18 (E): -0.388 0.242 1.014 -1.536 -0.471 0.055 RESID 19 (P): ----- -0.349 -2.636 0.753 0.017 ----- RESID 20 (S): -10.980 0.146 0.261 -2.720 0.243 -0.890 RESID 21 (D): 1.515 -0.059 0.543 0.680 -0.818 0.566 RESID 22 (T): -4.175 0.124 0.897 -1.510 0.799 -0.252 RESID 23 (I): -0.540 -0.135 1.350 0.151 -1.883 -0.496 RESID 24 (E): -0.122 0.102 0.232 -0.144 -1.048 1.561 RESID 25 (N): 4.405 -0.074 0.346 0.830 0.297 -0.572 RESID 26 (V): 2.114 -0.261 0.415 1.529 -0.476 -0.096 RESID 27 (K): -1.416 0.430 1.376 -0.223 1.564 0.156 RESID 28 (A): 1.958 0.165 1.270 -0.001 -0.687 -0.473 RESID 29 (K): 0.720 0.223 1.083 0.350 1.094 0.358 RESID 30 (I): 1.476 -0.108 0.811 0.994 -0.941 0.406 RESID 31 (Q): 3.945 -0.178 0.827 1.257 -0.526 0.626 RESID 32 (D): -0.834 -0.022 -0.752 0.236 -0.213 -0.461 RESID 33 (K): -2.484 0.022 -0.375 -0.391 0.736 -0.268 RESID 34 (E): -1.406 0.207 0.229 -0.925 1.758 0.948 RESID 35 (G): -0.566 ----- -0.477 0.183 ----- 0.465 RESID 36 (I): -1.783 0.102 -0.691 -0.187 1.821 -1.541 RESID 37 (P): ----- -0.439 0.967 0.945 0.509 ----- RESID 38 (P): ----- 0.012 -0.234 0.366 1.194 ----- RESID 39 (D): -2.946 0.125 -0.360 -0.923 -0.695 -0.214 RESID 40 (Q): 0.931 0.055 -0.279 -0.047 0.824 -0.312 RESID 41 (Q): -1.419 -0.482 1.803 1.320 1.313 -0.135 RESID 42 (R): -0.008 -0.269 0.076 0.665 -1.744 0.213 RESID 43 (L): 1.583 ----- -0.127 -0.698 0.713 0.073 RESID 44 (I): -0.516 -0.235 1.726 -0.687 -0.145 0.710 RESID 45 (F): -2.810 0.073 0.239 0.752 1.146 -0.071 RESID 46 (A): 2.512 0.011 0.006 -0.535 -0.120 -0.023 RESID 47 (G): -1.071 ----- -1.140 -0.170 ----- -0.346 RESID 48 (K): -0.715 0.332 -1.120 -1.187 1.636 -0.001 RESID 49 (Q): -2.343 0.030 0.357 -0.214 -0.621 -0.005 RESID 50 (L): -2.729 0.137 1.452 0.294 -1.316 0.574 RESID 51 (E): 0.044 -0.149 -0.305 1.302 -1.091 0.115 RESID 52 (D): -0.592 -0.172 -0.521 0.235 0.138 -0.635 RESID 53 (G): 0.148 ----- -0.130 -0.071 ----- 0.798 RESID 54 (R): -0.600 0.119 -0.160 0.373 1.047 -0.070 RESID 55 (T): -2.312 0.071 0.358 0.066 0.430 -0.311 RESID 56 (L): -3.643 0.127 2.068 -0.090 -1.192 -0.095 RESID 57 (S): -1.420 0.225 1.521 -1.079 -0.111 0.497 RESID 58 (D): 1.951 0.058 0.004 0.335 -0.275 0.251 RESID 59 (Y): 0.551 -0.086 -0.427 2.254 1.264 -0.072 RESID 60 (N): -2.942 -0.033 0.025 -0.537 -0.234 0.014 RESID 61 (I): -1.549 -0.572 -0.421 0.336 -0.500 -1.165 RESID 62 (Q): -2.913 -0.190 0.522 -0.004 0.887 -0.480 RESID 63 (K): 1.057 0.091 -0.534 -0.225 0.596 0.082 RESID 64 (E): -4.413 -0.251 -0.542 0.513 -2.353 0.603 RESID 65 (S): -0.078 0.125 -1.825 0.919 1.027 0.333 RESID 66 (T): -1.109 0.258 -0.056 0.439 0.334 0.375 RESID 67 (L): -0.520 0.627 0.284 0.465 -0.058 0.385 RESID 68 (H): -3.991 0.015 -1.449 0.587 1.156 1.047 RESID 69 (L): -4.401 0.393 0.565 -0.866 1.456 -0.102 RESID 70 (V): -0.979 -0.091 -0.679 0.402 0.489 0.506 RESID 71 (L): -3.732 0.094 0.525 -0.605 0.881 -0.322 RESID 72 (R): 1.519 -0.327 -0.548 1.508 -0.668 0.477 DATA CS_STAT_INFO N RMS: 2.568 ppm Count: 68 Average Difference: 0.880 +/- 2.431 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 74 Average Difference: -0.045 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.863 ppm Count: 71 Average Difference: -0.138 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 0.841 ppm Count: 71 Average Difference: -0.095 +/- 0.841 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 67 Average Difference: -0.120 +/- 0.961 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 68 Average Difference: -0.099 +/- 0.533 ppm ############################################################################ For conformer 53: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.634 0.586 RESID 2 (Q): HA 5.249 5.249 4.952 0.297 RESID 2 (Q): C 175.920 175.920 175.158 0.762 RESID 2 (Q): CA 55.080 55.080 55.849 -0.769 RESID 2 (Q): CB 30.760 30.760 30.147 0.613 RESID 2 (Q): H 8.900 8.900 8.762 0.138 RESID 3 (I): N 115.340 115.340 116.257 -0.917 RESID 3 (I): HA 4.213 4.213 3.740 0.473 RESID 3 (I): C 172.450 172.450 172.748 -0.298 RESID 3 (I): CA 59.570 59.570 59.568 0.002 RESID 3 (I): CB 42.210 42.210 41.153 1.057 RESID 3 (I): H 8.320 8.320 7.479 0.841 RESID 4 (F): N 118.110 118.110 118.201 -0.091 RESID 4 (F): HA 5.630 5.630 5.154 0.476 RESID 4 (F): C 175.320 175.320 174.735 0.585 RESID 4 (F): CA 55.210 55.210 55.645 -0.435 RESID 4 (F): CB 41.480 41.480 42.161 -0.681 RESID 4 (F): H 8.610 8.610 7.505 1.105 RESID 5 (V): N 121.000 121.000 120.952 0.048 RESID 5 (V): HA 4.725 4.725 5.051 -0.326 RESID 5 (V): C 174.870 174.870 175.719 -0.849 RESID 5 (V): CA 60.620 60.620 60.876 -0.256 RESID 5 (V): CB 34.230 34.230 34.466 -0.236 RESID 5 (V): H 9.300 9.300 8.720 0.580 RESID 6 (K): N 127.520 127.520 126.634 0.886 RESID 6 (K): HA 5.367 5.367 5.141 0.226 RESID 6 (K): C 177.140 177.140 176.964 0.176 RESID 6 (K): CA 54.520 54.520 53.453 1.067 RESID 6 (K): CB 35.050 35.050 33.458 1.593 RESID 6 (K): H 8.820 8.820 8.750 0.070 RESID 7 (T): N 115.400 115.400 117.738 -2.338 RESID 7 (T): HA 4.970 4.970 4.309 0.661 RESID 7 (T): C 176.910 176.910 176.491 0.419 RESID 7 (T): CA 60.470 60.470 61.606 -1.136 RESID 7 (T): CB 70.630 70.630 69.637 0.993 RESID 7 (T): H 8.730 8.730 8.561 0.169 RESID 8 (L): N 121.330 121.330 121.317 0.013 RESID 8 (L): HA 4.310 4.310 4.215 0.095 RESID 8 (L): C 178.800 178.800 177.291 1.509 RESID 8 (L): CA 57.580 57.580 57.619 -0.039 RESID 8 (L): CB 41.970 41.970 41.273 0.697 RESID 8 (L): H 9.100 9.100 8.659 0.441 RESID 9 (T): N 105.590 105.590 106.546 -0.956 RESID 9 (T): HA 4.428 4.428 4.355 0.073 RESID 9 (T): C 175.520 175.520 175.445 0.075 RESID 9 (T): CA 61.400 61.400 61.549 -0.149 RESID 9 (T): CB 69.140 69.140 69.449 -0.309 RESID 9 (T): H 7.630 7.630 7.542 0.088 RESID 10 (G): N 108.890 108.890 111.260 -2.370 RESID 10 (G): C 174.070 174.070 173.558 0.512 RESID 10 (G): CA 45.460 45.460 44.801 0.659 RESID 10 (G): H 7.810 7.810 8.080 -0.270 RESID 11 (K): N 121.600 121.600 121.640 -0.040 RESID 11 (K): HA 4.361 4.361 4.186 0.175 RESID 11 (K): C 175.940 175.940 176.020 -0.080 RESID 11 (K): CA 56.280 56.280 56.581 -0.301 RESID 11 (K): CB 33.200 33.200 33.227 -0.027 RESID 11 (K): H 7.280 7.280 7.671 -0.391 RESID 12 (T): N 120.440 120.440 122.507 -2.067 RESID 12 (T): HA 5.046 5.046 4.555 0.491 RESID 12 (T): C 174.320 174.320 174.371 -0.051 RESID 12 (T): CA 62.390 62.390 63.081 -0.691 RESID 12 (T): CB 69.910 69.910 69.399 0.511 RESID 12 (T): H 8.650 8.650 8.356 0.294 RESID 13 (I): N 127.110 127.110 129.570 -2.460 RESID 13 (I): HA 4.544 4.544 4.452 0.092 RESID 13 (I): C 175.220 175.220 175.313 -0.093 RESID 13 (I): CA 59.980 59.980 57.929 2.051 RESID 13 (I): CB 40.950 40.950 36.116 4.834 RESID 13 (I): H 9.450 9.450 9.333 0.117 RESID 14 (T): N 121.520 121.520 123.975 -2.455 RESID 14 (T): HA 4.964 4.964 4.498 0.466 RESID 14 (T): C 173.790 173.790 174.178 -0.388 RESID 14 (T): CA 61.940 61.940 63.801 -1.861 RESID 14 (T): CB 69.650 69.650 69.429 0.221 RESID 14 (T): H 8.710 8.710 8.500 0.210 RESID 15 (L): N 124.800 124.800 127.676 -2.876 RESID 15 (L): HA 4.780 4.780 4.672 0.108 RESID 15 (L): C 174.670 174.670 175.554 -0.884 RESID 15 (L): CA 52.830 52.830 53.725 -0.895 RESID 15 (L): CB 47.070 47.070 44.364 2.706 RESID 15 (L): H 8.710 8.710 8.233 0.477 RESID 16 (E): N 122.160 122.160 124.228 -2.068 RESID 16 (E): HA 4.917 4.917 4.505 0.412 RESID 16 (E): C 175.860 175.860 175.670 0.190 RESID 16 (E): CA 54.820 54.820 55.468 -0.648 RESID 16 (E): CB 29.450 29.450 30.773 -1.323 RESID 16 (E): H 8.140 8.140 8.660 -0.520 RESID 17 (V): N 117.210 117.210 120.542 -3.332 RESID 17 (V): HA 4.714 4.714 4.575 0.139 RESID 17 (V): C 174.160 174.160 174.278 -0.118 RESID 17 (V): CA 58.430 58.430 58.898 -0.468 RESID 17 (V): CB 36.400 36.400 34.659 1.741 RESID 17 (V): H 8.900 8.900 8.875 0.025 RESID 18 (E): N 118.990 118.990 122.122 -3.132 RESID 18 (E): HA 5.079 5.079 4.786 0.293 RESID 18 (E): C 176.160 176.160 175.771 0.389 RESID 18 (E): CA 52.720 52.720 52.844 -0.124 RESID 18 (E): CB 30.310 30.310 30.155 0.155 RESID 18 (E): H 8.640 8.640 8.169 0.471 RESID 19 (P): HA 4.141 4.141 4.140 0.001 RESID 19 (P): C 175.310 175.310 177.872 -2.562 RESID 19 (P): CA 65.470 65.470 65.949 -0.479 RESID 19 (P): CB 31.950 31.950 32.055 -0.105 RESID 20 (S): N 103.400 103.400 108.350 -4.950 RESID 20 (S): HA 4.370 4.370 4.239 0.131 RESID 20 (S): C 174.660 174.660 174.265 0.395 RESID 20 (S): CA 57.400 57.400 58.948 -1.548 RESID 20 (S): CB 63.370 63.370 62.666 0.704 RESID 20 (S): H 7.040 7.040 8.053 -1.013 RESID 21 (D): N 123.480 123.480 123.859 -0.379 RESID 21 (D): HA 4.695 4.695 4.581 0.114 RESID 21 (D): C 176.360 176.360 175.854 0.506 RESID 21 (D): CA 55.700 55.700 55.132 0.568 RESID 21 (D): CB 40.800 40.800 41.727 -0.927 RESID 21 (D): H 8.030 8.030 7.489 0.541 RESID 22 (T): N 108.800 108.800 112.819 -4.019 RESID 22 (T): HA 4.920 4.920 4.999 -0.079 RESID 22 (T): C 176.750 176.750 175.880 0.870 RESID 22 (T): CA 59.690 59.690 60.389 -0.699 RESID 22 (T): CB 71.200 71.200 70.918 0.282 RESID 22 (T): H 7.900 7.900 8.236 -0.336 RESID 23 (I): N 121.190 121.190 121.461 -0.271 RESID 23 (I): HA 3.657 3.657 3.891 -0.234 RESID 23 (I): C 179.040 179.040 177.662 1.378 RESID 23 (I): CA 62.260 62.260 61.940 0.320 RESID 23 (I): CB 34.350 34.350 36.465 -2.115 RESID 23 (I): H 8.560 8.560 8.689 -0.129 RESID 24 (E): N 120.830 120.830 120.259 0.571 RESID 24 (E): HA 3.917 3.917 3.916 0.001 RESID 24 (E): C 178.640 178.640 178.695 -0.055 RESID 24 (E): CA 60.220 60.220 59.578 0.642 RESID 24 (E): CB 28.280 28.280 29.482 -1.202 RESID 24 (E): H 9.760 9.760 8.270 1.490 RESID 25 (N): N 120.570 120.570 117.708 2.862 RESID 25 (N): HA 4.525 4.525 4.500 0.025 RESID 25 (N): C 178.380 178.380 177.918 0.462 RESID 25 (N): CA 56.060 56.060 55.955 0.105 RESID 25 (N): CB 38.450 38.450 38.548 -0.098 RESID 25 (N): H 7.920 7.920 7.690 0.230 RESID 26 (V): N 121.710 121.710 120.208 1.502 RESID 26 (V): HA 3.397 3.397 3.752 -0.355 RESID 26 (V): C 177.950 177.950 176.933 1.017 RESID 26 (V): CA 67.660 67.660 64.379 3.281 RESID 26 (V): CB 30.840 30.840 31.871 -1.031 RESID 26 (V): H 8.070 8.070 7.688 0.382 RESID 27 (K): N 118.860 118.860 120.360 -1.500 RESID 27 (K): HA 4.580 4.580 4.241 0.339 RESID 27 (K): C 180.550 180.550 178.699 1.851 RESID 27 (K): CA 59.250 59.250 59.481 -0.231 RESID 27 (K): CB 33.730 33.730 32.234 1.496 RESID 27 (K): H 8.560 8.560 7.849 0.711 RESID 28 (A): N 123.440 123.440 120.569 2.871 RESID 28 (A): HA 4.160 4.160 4.119 0.041 RESID 28 (A): C 180.300 180.300 178.656 1.644 RESID 28 (A): CA 55.370 55.370 54.437 0.933 RESID 28 (A): CB 17.710 17.710 18.256 -0.546 RESID 28 (A): H 8.060 8.060 7.893 0.167 RESID 29 (K): N 119.940 119.940 118.929 1.011 RESID 29 (K): HA 4.207 4.207 4.101 0.106 RESID 29 (K): C 180.320 180.320 178.926 1.394 RESID 29 (K): CA 59.650 59.650 58.983 0.667 RESID 29 (K): CB 33.290 33.290 32.534 0.756 RESID 29 (K): H 7.850 7.850 7.589 0.261 RESID 30 (I): N 121.080 121.080 120.092 0.988 RESID 30 (I): HA 3.507 3.507 3.675 -0.168 RESID 30 (I): C 178.310 178.310 177.731 0.579 RESID 30 (I): CA 66.150 66.150 64.841 1.309 RESID 30 (I): CB 36.800 36.800 37.124 -0.324 RESID 30 (I): H 8.280 8.280 7.819 0.461 RESID 31 (Q): N 123.490 123.490 120.185 3.305 RESID 31 (Q): HA 3.829 3.829 4.061 -0.232 RESID 31 (Q): C 178.890 178.890 178.251 0.639 RESID 31 (Q): CA 60.000 60.000 59.253 0.747 RESID 31 (Q): CB 27.720 27.720 28.395 -0.675 RESID 31 (Q): H 8.580 8.580 8.189 0.391 RESID 32 (D): N 119.360 119.360 119.061 0.299 RESID 32 (D): HA 4.354 4.354 4.436 -0.082 RESID 32 (D): C 177.250 177.250 177.200 0.050 RESID 32 (D): CA 57.190 57.190 56.666 0.524 RESID 32 (D): CB 40.580 40.580 40.537 0.043 RESID 32 (D): H 8.010 8.010 7.929 0.081 RESID 33 (K): N 115.130 115.130 117.634 -2.504 RESID 33 (K): HA 4.337 4.337 4.426 -0.089 RESID 33 (K): C 177.870 177.870 178.106 -0.236 RESID 33 (K): CA 58.050 58.050 57.487 0.562 RESID 33 (K): CB 34.170 34.170 34.529 -0.359 RESID 33 (K): H 7.430 7.430 7.321 0.109 RESID 34 (E): N 113.870 113.870 116.887 -3.017 RESID 34 (E): HA 4.625 4.625 4.380 0.245 RESID 34 (E): C 177.840 177.840 177.520 0.320 RESID 34 (E): CA 55.170 55.170 55.617 -0.447 RESID 34 (E): CB 32.660 32.660 30.138 2.522 RESID 34 (E): H 8.740 8.740 8.366 0.374 RESID 35 (G): N 108.650 108.650 109.252 -0.602 RESID 35 (G): C 173.960 173.960 174.070 -0.110 RESID 35 (G): CA 46.080 46.080 46.135 -0.055 RESID 35 (G): H 8.530 8.530 7.874 0.656 RESID 36 (I): N 119.880 119.880 121.861 -1.981 RESID 36 (I): HA 4.445 4.445 4.392 0.053 RESID 36 (I): C 173.590 173.590 174.374 -0.784 RESID 36 (I): CA 57.750 57.750 57.681 0.069 RESID 36 (I): CB 40.580 40.580 39.592 0.988 RESID 36 (I): H 6.150 6.150 7.777 -1.627 RESID 37 (P): HA 4.634 4.634 4.871 -0.237 RESID 37 (P): C 176.940 176.940 176.147 0.793 RESID 37 (P): CA 61.660 61.660 61.057 0.603 RESID 37 (P): CB 31.850 31.850 31.110 0.740 RESID 38 (P): HA 4.117 4.117 4.091 0.026 RESID 38 (P): C 178.320 178.320 177.973 0.347 RESID 38 (P): CA 66.260 66.260 65.886 0.374 RESID 38 (P): CB 32.890 32.890 31.608 1.282 RESID 39 (D): N 113.380 113.380 115.108 -1.728 RESID 39 (D): HA 4.430 4.430 4.341 0.089 RESID 39 (D): C 177.090 177.090 177.247 -0.157 RESID 39 (D): CA 55.640 55.640 56.624 -0.985 RESID 39 (D): CB 39.540 39.540 40.218 -0.678 RESID 39 (D): H 8.550 8.550 8.665 -0.115 RESID 40 (Q): N 116.780 116.780 116.254 0.526 RESID 40 (Q): HA 4.464 4.464 4.536 -0.072 RESID 40 (Q): C 175.380 175.380 175.935 -0.555 RESID 40 (Q): CA 55.640 55.640 55.204 0.436 RESID 40 (Q): CB 30.140 30.140 29.611 0.529 RESID 40 (Q): H 7.820 7.820 7.952 -0.132 RESID 41 (Q): N 117.720 117.720 119.924 -2.204 RESID 41 (Q): HA 4.244 4.244 4.399 -0.155 RESID 41 (Q): C 176.300 176.300 175.154 1.146 RESID 41 (Q): CA 56.470 56.470 56.237 0.233 RESID 41 (Q): CB 31.650 31.650 29.816 1.834 RESID 41 (Q): H 7.480 7.480 7.423 0.057 RESID 42 (R): N 122.680 122.680 122.960 -0.280 RESID 42 (R): HA 4.500 4.500 4.626 -0.126 RESID 42 (R): C 174.050 174.050 174.471 -0.421 RESID 42 (R): CA 55.050 55.050 54.788 0.262 RESID 42 (R): CB 31.750 31.750 33.403 -1.653 RESID 42 (R): H 8.530 8.530 8.248 0.282 RESID 43 (L): N 124.040 124.040 124.461 -0.421 RESID 43 (L): C 175.290 175.290 175.870 -0.580 RESID 43 (L): CA 52.980 52.980 53.623 -0.643 RESID 43 (L): CB 45.790 45.790 44.793 0.997 RESID 43 (L): H 8.820 8.820 8.758 0.062 RESID 44 (I): N 121.920 121.920 117.751 4.169 RESID 44 (I): HA 4.992 4.992 5.203 -0.211 RESID 44 (I): C 176.060 176.060 173.559 2.501 RESID 44 (I): CA 58.980 58.980 59.799 -0.819 RESID 44 (I): CB 41.420 41.420 41.520 -0.101 RESID 44 (I): H 9.030 9.030 9.059 -0.029 RESID 45 (F): N 125.390 125.390 128.059 -2.669 RESID 45 (F): HA 5.045 5.045 5.128 -0.083 RESID 45 (F): C 174.470 174.470 174.440 0.030 RESID 45 (F): CA 57.020 57.020 57.018 0.002 RESID 45 (F): CB 43.760 43.760 42.795 0.965 RESID 45 (F): H 8.830 8.830 8.197 0.633 RESID 46 (A): N 132.200 132.200 128.215 3.985 RESID 46 (A): HA 3.690 3.690 3.561 0.129 RESID 46 (A): C 177.290 177.290 177.409 -0.119 RESID 46 (A): CA 52.540 52.540 53.334 -0.793 RESID 46 (A): CB 16.570 16.570 16.892 -0.322 RESID 46 (A): H 8.810 8.810 8.832 -0.022 RESID 47 (G): N 102.340 102.340 103.221 -0.881 RESID 47 (G): C 173.810 173.810 174.518 -0.708 RESID 47 (G): CA 45.350 45.350 45.410 -0.061 RESID 47 (G): H 8.130 8.130 8.578 -0.448 RESID 48 (K): N 121.570 121.570 121.360 0.210 RESID 48 (K): HA 4.622 4.622 4.579 0.043 RESID 48 (K): C 174.700 174.700 175.284 -0.584 RESID 48 (K): CA 54.550 54.550 54.764 -0.214 RESID 48 (K): CB 34.530 34.530 34.337 0.193 RESID 48 (K): H 7.980 7.980 8.047 -0.067 RESID 49 (Q): N 122.410 122.410 124.612 -2.202 RESID 49 (Q): HA 4.560 4.560 4.590 -0.029 RESID 49 (Q): C 175.670 175.670 175.936 -0.266 RESID 49 (Q): CA 55.740 55.740 55.675 0.065 RESID 49 (Q): CB 29.000 29.000 29.397 -0.397 RESID 49 (Q): H 8.600 8.600 8.585 0.015 RESID 50 (L): N 125.520 125.520 130.095 -4.575 RESID 50 (L): HA 4.090 4.090 4.262 -0.172 RESID 50 (L): C 176.660 176.660 176.589 0.071 RESID 50 (L): CA 54.240 54.240 54.386 -0.146 RESID 50 (L): CB 41.570 41.570 41.131 0.439 RESID 50 (L): H 8.530 8.530 8.112 0.418 RESID 51 (E): N 122.940 122.940 124.282 -1.342 RESID 51 (E): HA 4.488 4.488 4.248 0.240 RESID 51 (E): C 175.870 175.870 176.720 -0.850 RESID 51 (E): CA 55.960 55.960 56.495 -0.535 RESID 51 (E): CB 31.570 31.570 30.569 1.001 RESID 51 (E): H 8.400 8.400 8.398 0.002 RESID 52 (D): N 120.030 120.030 124.242 -4.212 RESID 52 (D): HA 4.359 4.359 4.400 -0.041 RESID 52 (D): C 177.330 177.330 178.556 -1.226 RESID 52 (D): CA 56.960 56.960 58.005 -1.045 RESID 52 (D): CB 40.850 40.850 40.670 0.179 RESID 52 (D): H 8.160 8.160 8.800 -0.640 RESID 53 (G): N 106.660 106.660 105.769 0.891 RESID 53 (G): C 174.870 174.870 174.485 0.385 RESID 53 (G): CA 45.170 45.170 45.240 -0.071 RESID 53 (G): H 9.390 9.390 8.478 0.912 RESID 54 (R): N 119.050 119.050 119.497 -0.447 RESID 54 (R): HA 4.695 4.695 4.446 0.249 RESID 54 (R): C 175.350 175.350 175.319 0.031 RESID 54 (R): CA 54.390 54.390 55.365 -0.975 RESID 54 (R): CB 32.650 32.650 31.836 0.814 RESID 54 (R): H 7.460 7.460 7.534 -0.074 RESID 55 (T): N 108.400 108.400 110.916 -2.516 RESID 55 (T): HA 5.240 5.240 5.141 0.099 RESID 55 (T): C 176.560 176.560 176.305 0.255 RESID 55 (T): CA 59.690 59.690 59.785 -0.095 RESID 55 (T): CB 72.260 72.260 71.340 0.920 RESID 55 (T): H 8.730 8.730 8.091 0.639 RESID 56 (L): N 117.920 117.920 121.349 -3.429 RESID 56 (L): HA 4.060 4.060 4.184 -0.124 RESID 56 (L): C 180.810 180.810 178.721 2.089 RESID 56 (L): CA 58.710 58.710 58.472 0.238 RESID 56 (L): CB 40.370 40.370 41.401 -1.031 RESID 56 (L): H 8.140 8.140 8.245 -0.105 RESID 57 (S): N 113.330 113.330 113.298 0.032 RESID 57 (S): HA 4.370 4.370 4.121 0.249 RESID 57 (S): C 178.310 178.310 176.631 1.679 RESID 57 (S): CA 61.080 61.080 61.252 -0.172 RESID 57 (S): CB 62.530 62.530 62.641 -0.111 RESID 57 (S): H 8.470 8.470 7.917 0.553 RESID 58 (D): N 124.190 124.190 123.682 0.508 RESID 58 (D): HA 4.296 4.296 4.205 0.091 RESID 58 (D): C 177.400 177.400 177.134 0.266 RESID 58 (D): CA 57.180 57.180 56.425 0.756 RESID 58 (D): CB 40.100 40.100 40.285 -0.185 RESID 58 (D): H 7.930 7.930 7.901 0.029 RESID 59 (Y): N 115.510 115.510 115.892 -0.382 RESID 59 (Y): HA 4.670 4.670 4.600 0.070 RESID 59 (Y): C 174.700 174.700 175.263 -0.563 RESID 59 (Y): CA 58.250 58.250 57.971 0.279 RESID 59 (Y): CB 40.070 40.070 39.273 0.797 RESID 59 (Y): H 7.250 7.250 7.310 -0.060 RESID 60 (N): N 115.900 115.900 116.171 -0.271 RESID 60 (N): HA 4.355 4.355 4.396 -0.041 RESID 60 (N): C 174.340 174.340 174.793 -0.453 RESID 60 (N): CA 54.120 54.120 54.422 -0.302 RESID 60 (N): CB 37.410 37.410 37.588 -0.178 RESID 60 (N): H 8.150 8.150 7.799 0.351 RESID 61 (I): N 118.600 118.600 120.152 -1.552 RESID 61 (I): HA 3.393 3.393 3.978 -0.585 RESID 61 (I): C 174.610 174.610 175.341 -0.731 RESID 61 (I): CA 62.420 62.420 62.424 -0.004 RESID 61 (I): CB 36.740 36.740 37.758 -1.018 RESID 61 (I): H 7.250 7.250 7.791 -0.541 RESID 62 (Q): N 124.740 124.740 126.623 -1.883 RESID 62 (Q): HA 4.506 4.506 4.732 -0.226 RESID 62 (Q): C 175.970 175.970 175.703 0.267 RESID 62 (Q): CA 53.660 53.660 53.552 0.108 RESID 62 (Q): CB 31.650 31.650 31.212 0.438 RESID 62 (Q): H 7.610 7.610 8.287 -0.677 RESID 63 (K): N 120.300 120.300 119.955 0.345 RESID 63 (K): HA 4.001 4.001 4.019 -0.018 RESID 63 (K): C 175.810 175.810 176.663 -0.853 RESID 63 (K): CA 57.790 57.790 57.933 -0.143 RESID 63 (K): CB 32.650 32.650 31.717 0.933 RESID 63 (K): H 8.490 8.490 8.532 -0.042 RESID 64 (E): N 113.950 113.950 118.130 -4.180 RESID 64 (E): HA 3.465 3.465 3.516 -0.051 RESID 64 (E): C 175.250 175.250 175.519 -0.269 RESID 64 (E): CA 57.890 57.890 57.810 0.080 RESID 64 (E): CB 25.900 25.900 27.939 -2.038 RESID 64 (E): H 9.280 9.280 8.780 0.500 RESID 65 (S): N 114.730 114.730 114.666 0.064 RESID 65 (S): HA 4.640 4.640 4.437 0.203 RESID 65 (S): C 172.160 172.160 173.822 -1.662 RESID 65 (S): CA 60.890 60.890 59.017 1.873 RESID 65 (S): CB 64.910 64.910 63.353 1.557 RESID 65 (S): H 7.670 7.670 7.313 0.357 RESID 66 (T): N 117.110 117.110 122.223 -5.113 RESID 66 (T): HA 5.270 5.270 4.677 0.593 RESID 66 (T): C 173.950 173.950 174.201 -0.251 RESID 66 (T): CA 62.340 62.340 62.863 -0.523 RESID 66 (T): CB 70.080 70.080 69.273 0.807 RESID 66 (T): H 8.730 8.730 8.282 0.448 RESID 67 (L): N 127.110 127.110 127.312 -0.202 RESID 67 (L): HA 5.060 5.060 4.355 0.705 RESID 67 (L): C 175.770 175.770 175.486 0.284 RESID 67 (L): CA 53.900 53.900 53.714 0.187 RESID 67 (L): CB 44.260 44.260 43.122 1.138 RESID 67 (L): H 9.410 9.410 8.733 0.677 RESID 68 (H): N 118.380 118.380 118.381 -0.001 RESID 68 (H): HA 5.240 5.240 5.106 0.134 RESID 68 (H): C 173.150 173.150 173.916 -0.766 RESID 68 (H): CA 55.000 55.000 54.926 0.074 RESID 68 (H): CB 30.530 30.530 32.525 -1.995 RESID 68 (H): H 9.230 9.230 8.396 0.834 RESID 69 (L): N 124.460 124.460 124.715 -0.255 RESID 69 (L): HA 5.190 5.190 5.508 -0.318 RESID 69 (L): C 175.270 175.270 174.182 1.088 RESID 69 (L): CA 53.890 53.890 53.432 0.458 RESID 69 (L): CB 44.380 44.380 45.409 -1.029 RESID 69 (L): H 8.340 8.340 8.177 0.163 RESID 70 (V): N 126.940 126.940 122.969 3.971 RESID 70 (V): HA 4.350 4.350 4.522 -0.172 RESID 70 (V): C 174.000 174.000 173.725 0.275 RESID 70 (V): CA 60.800 60.800 59.874 0.926 RESID 70 (V): CB 34.910 34.910 35.869 -0.959 RESID 70 (V): H 9.200 9.200 8.610 0.590 RESID 71 (L): N 123.130 123.130 125.923 -2.793 RESID 71 (L): HA 5.060 5.060 4.835 0.225 RESID 71 (L): C 177.830 177.830 176.996 0.834 RESID 71 (L): CA 53.940 53.940 54.330 -0.390 RESID 71 (L): CB 42.850 42.850 42.251 0.599 RESID 71 (L): H 8.120 8.120 8.286 -0.166 RESID 72 (R): N 123.490 123.490 124.332 -0.842 RESID 72 (R): HA 4.301 4.301 4.307 -0.006 RESID 72 (R): C 175.350 175.350 175.313 0.037 RESID 72 (R): CA 55.610 55.610 56.537 -0.927 RESID 72 (R): CB 31.350 31.350 30.941 0.409 RESID 72 (R): H 8.580 8.580 8.103 0.477 N HA C CA CB H RESID 3 (I): -0.917 0.473 -0.298 0.002 1.057 0.841 RESID 4 (F): -0.091 0.476 0.585 -0.435 -0.681 1.105 RESID 5 (V): 0.048 -0.326 -0.849 -0.256 -0.236 0.580 RESID 6 (K): 0.886 0.226 0.176 1.067 1.593 0.070 RESID 7 (T): -2.338 0.661 0.419 -1.136 0.993 0.169 RESID 8 (L): 0.013 0.095 1.509 -0.039 0.697 0.441 RESID 9 (T): -0.956 0.073 0.075 -0.149 -0.309 0.088 RESID 10 (G): -2.370 ----- 0.512 0.659 ----- -0.270 RESID 11 (K): -0.040 0.175 -0.080 -0.301 -0.027 -0.391 RESID 12 (T): -2.067 0.491 -0.051 -0.691 0.511 0.294 RESID 13 (I): -2.460 0.092 -0.093 2.051 4.834 0.117 RESID 14 (T): -2.455 0.466 -0.388 -1.861 0.221 0.210 RESID 15 (L): -2.876 0.108 -0.884 -0.895 2.706 0.477 RESID 16 (E): -2.068 0.412 0.190 -0.648 -1.323 -0.520 RESID 17 (V): -3.332 0.139 -0.118 -0.468 1.741 0.025 RESID 18 (E): -3.132 0.293 0.389 -0.124 0.155 0.471 RESID 19 (P): ----- 0.001 -2.562 -0.479 -0.105 ----- RESID 20 (S): -4.950 0.131 0.395 -1.548 0.704 -1.013 RESID 21 (D): -0.379 0.114 0.506 0.568 -0.927 0.541 RESID 22 (T): -4.019 -0.079 0.870 -0.699 0.282 -0.336 RESID 23 (I): -0.271 -0.234 1.378 0.320 -2.115 -0.129 RESID 24 (E): 0.571 0.001 -0.055 0.642 -1.202 1.490 RESID 25 (N): 2.862 0.025 0.462 0.105 -0.098 0.230 RESID 26 (V): 1.502 -0.355 1.017 3.281 -1.031 0.382 RESID 27 (K): -1.500 0.339 1.851 -0.231 1.496 0.711 RESID 28 (A): 2.871 0.041 1.644 0.933 -0.546 0.167 RESID 29 (K): 1.011 0.106 1.394 0.667 0.756 0.261 RESID 30 (I): 0.988 -0.168 0.579 1.309 -0.324 0.461 RESID 31 (Q): 3.305 -0.232 0.639 0.747 -0.675 0.391 RESID 32 (D): 0.299 -0.082 0.050 0.524 0.043 0.081 RESID 33 (K): -2.504 -0.089 -0.236 0.562 -0.359 0.109 RESID 34 (E): -3.017 0.245 0.320 -0.447 2.522 0.374 RESID 35 (G): -0.602 ----- -0.110 -0.055 ----- 0.656 RESID 36 (I): -1.981 0.053 -0.784 0.069 0.988 -1.627 RESID 37 (P): ----- -0.237 0.793 0.603 0.740 ----- RESID 38 (P): ----- 0.026 0.347 0.374 1.282 ----- RESID 39 (D): -1.728 0.089 -0.157 -0.985 -0.678 -0.115 RESID 40 (Q): 0.526 -0.072 -0.555 0.436 0.529 -0.132 RESID 41 (Q): -2.204 -0.155 1.146 0.233 1.834 0.057 RESID 42 (R): -0.280 -0.126 -0.421 0.262 -1.653 0.282 RESID 43 (L): -0.421 ----- -0.580 -0.643 0.997 0.062 RESID 44 (I): 4.169 -0.211 2.501 -0.819 -0.101 -0.029 RESID 45 (F): -2.669 -0.083 0.030 0.002 0.965 0.633 RESID 46 (A): 3.985 0.129 -0.119 -0.793 -0.322 -0.022 RESID 47 (G): -0.881 ----- -0.708 -0.061 ----- -0.448 RESID 48 (K): 0.210 0.043 -0.584 -0.214 0.193 -0.067 RESID 49 (Q): -2.202 -0.029 -0.266 0.065 -0.397 0.015 RESID 50 (L): -4.575 -0.172 0.071 -0.146 0.439 0.418 RESID 51 (E): -1.342 0.240 -0.850 -0.535 1.001 0.002 RESID 52 (D): -4.212 -0.041 -1.226 -1.045 0.179 -0.640 RESID 53 (G): 0.891 ----- 0.385 -0.071 ----- 0.912 RESID 54 (R): -0.447 0.249 0.031 -0.975 0.814 -0.074 RESID 55 (T): -2.516 0.099 0.255 -0.095 0.920 0.639 RESID 56 (L): -3.429 -0.124 2.089 0.238 -1.031 -0.105 RESID 57 (S): 0.032 0.249 1.679 -0.172 -0.111 0.553 RESID 58 (D): 0.508 0.091 0.266 0.756 -0.185 0.029 RESID 59 (Y): -0.382 0.070 -0.563 0.279 0.797 -0.060 RESID 60 (N): -0.271 -0.041 -0.453 -0.302 -0.178 0.351 RESID 61 (I): -1.552 -0.585 -0.731 -0.004 -1.018 -0.541 RESID 62 (Q): -1.883 -0.226 0.267 0.108 0.438 -0.677 RESID 63 (K): 0.345 -0.018 -0.853 -0.143 0.933 -0.042 RESID 64 (E): -4.180 -0.051 -0.269 0.080 -2.038 0.500 RESID 65 (S): 0.064 0.203 -1.662 1.873 1.557 0.357 RESID 66 (T): -5.113 0.593 -0.251 -0.523 0.807 0.448 RESID 67 (L): -0.202 0.705 0.284 0.187 1.138 0.677 RESID 68 (H): -0.001 0.134 -0.766 0.074 -1.995 0.834 RESID 69 (L): -0.255 -0.318 1.088 0.458 -1.029 0.163 RESID 70 (V): 3.971 -0.172 0.275 0.926 -0.959 0.590 RESID 71 (L): -2.793 0.225 0.834 -0.390 0.599 -0.166 RESID 72 (R): -0.842 -0.006 0.037 -0.927 0.409 0.477 DATA CS_STAT_INFO N RMS: 2.259 ppm Count: 68 Average Difference: 0.869 +/- 2.101 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 74 Average Difference: -0.100 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 71 Average Difference: -0.149 +/- 0.859 ppm DATA CS_STAT_INFO CA RMS: 0.799 ppm Count: 71 Average Difference: -0.005 +/- 0.804 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 67 Average Difference: -0.251 +/- 1.169 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 68 Average Difference: -0.169 +/- 0.486 ppm ############################################################################ For conformer 54: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 127.458 -4.238 RESID 2 (Q): HA 5.249 5.249 4.620 0.629 RESID 2 (Q): C 175.920 175.920 174.363 1.557 RESID 2 (Q): CA 55.080 55.080 56.415 -1.335 RESID 2 (Q): CB 30.760 30.760 29.727 1.033 RESID 2 (Q): H 8.900 8.900 8.147 0.753 RESID 3 (I): N 115.340 115.340 116.343 -1.003 RESID 3 (I): HA 4.213 4.213 4.143 0.070 RESID 3 (I): C 172.450 172.450 173.530 -1.080 RESID 3 (I): CA 59.570 59.570 59.628 -0.058 RESID 3 (I): CB 42.210 42.210 41.842 0.368 RESID 3 (I): H 8.320 8.320 8.006 0.314 RESID 4 (F): N 118.110 118.110 119.811 -1.701 RESID 4 (F): HA 5.630 5.630 5.253 0.377 RESID 4 (F): C 175.320 175.320 174.886 0.434 RESID 4 (F): CA 55.210 55.210 55.270 -0.060 RESID 4 (F): CB 41.480 41.480 41.415 0.065 RESID 4 (F): H 8.610 8.610 7.984 0.626 RESID 5 (V): N 121.000 121.000 123.981 -2.981 RESID 5 (V): HA 4.725 4.725 4.892 -0.167 RESID 5 (V): C 174.870 174.870 175.289 -0.419 RESID 5 (V): CA 60.620 60.620 61.153 -0.533 RESID 5 (V): CB 34.230 34.230 33.405 0.825 RESID 5 (V): H 9.300 9.300 9.031 0.269 RESID 6 (K): N 127.520 127.520 129.199 -1.679 RESID 6 (K): HA 5.367 5.367 4.953 0.414 RESID 6 (K): C 177.140 177.140 176.803 0.337 RESID 6 (K): CA 54.520 54.520 55.230 -0.710 RESID 6 (K): CB 35.050 35.050 33.217 1.833 RESID 6 (K): H 8.820 8.820 8.393 0.427 RESID 7 (T): N 115.400 115.400 116.503 -1.103 RESID 7 (T): HA 4.970 4.970 4.103 0.867 RESID 7 (T): C 176.910 176.910 175.892 1.018 RESID 7 (T): CA 60.470 60.470 62.034 -1.564 RESID 7 (T): CB 70.630 70.630 69.657 0.972 RESID 7 (T): H 8.730 8.730 8.008 0.722 RESID 8 (L): N 121.330 121.330 119.590 1.740 RESID 8 (L): HA 4.310 4.310 4.310 -0.000 RESID 8 (L): C 178.800 178.800 177.901 0.899 RESID 8 (L): CA 57.580 57.580 57.210 0.370 RESID 8 (L): CB 41.970 41.970 42.005 -0.035 RESID 8 (L): H 9.100 9.100 8.743 0.357 RESID 9 (T): N 105.590 105.590 107.789 -2.199 RESID 9 (T): HA 4.428 4.428 4.439 -0.011 RESID 9 (T): C 175.520 175.520 175.334 0.186 RESID 9 (T): CA 61.400 61.400 60.279 1.121 RESID 9 (T): CB 69.140 69.140 67.229 1.911 RESID 9 (T): H 7.630 7.630 7.618 0.012 RESID 10 (G): N 108.890 108.890 111.503 -2.613 RESID 10 (G): C 174.070 174.070 173.701 0.369 RESID 10 (G): CA 45.460 45.460 46.116 -0.656 RESID 10 (G): H 7.810 7.810 8.077 -0.267 RESID 11 (K): N 121.600 121.600 121.272 0.328 RESID 11 (K): HA 4.361 4.361 4.633 -0.272 RESID 11 (K): C 175.940 175.940 175.760 0.180 RESID 11 (K): CA 56.280 56.280 54.549 1.731 RESID 11 (K): CB 33.200 33.200 33.984 -0.784 RESID 11 (K): H 7.280 7.280 7.507 -0.227 RESID 12 (T): N 120.440 120.440 120.672 -0.232 RESID 12 (T): HA 5.046 5.046 4.884 0.162 RESID 12 (T): C 174.320 174.320 174.556 -0.236 RESID 12 (T): CA 62.390 62.390 62.766 -0.376 RESID 12 (T): CB 69.910 69.910 69.493 0.417 RESID 12 (T): H 8.650 8.650 8.552 0.098 RESID 13 (I): N 127.110 127.110 129.410 -2.300 RESID 13 (I): HA 4.544 4.544 4.349 0.195 RESID 13 (I): C 175.220 175.220 175.475 -0.255 RESID 13 (I): CA 59.980 59.980 61.055 -1.075 RESID 13 (I): CB 40.950 40.950 39.740 1.210 RESID 13 (I): H 9.450 9.450 9.166 0.284 RESID 14 (T): N 121.520 121.520 122.968 -1.448 RESID 14 (T): HA 4.964 4.964 5.069 -0.105 RESID 14 (T): C 173.790 173.790 173.594 0.196 RESID 14 (T): CA 61.940 61.940 61.681 0.259 RESID 14 (T): CB 69.650 69.650 70.326 -0.676 RESID 14 (T): H 8.710 8.710 8.426 0.284 RESID 15 (L): N 124.800 124.800 125.974 -1.174 RESID 15 (L): HA 4.780 4.780 4.673 0.107 RESID 15 (L): C 174.670 174.670 174.918 -0.248 RESID 15 (L): CA 52.830 52.830 53.979 -1.149 RESID 15 (L): CB 47.070 47.070 46.709 0.361 RESID 15 (L): H 8.710 8.710 8.591 0.119 RESID 16 (E): N 122.160 122.160 124.182 -2.022 RESID 16 (E): HA 4.917 4.917 4.715 0.202 RESID 16 (E): C 175.860 175.860 174.874 0.986 RESID 16 (E): CA 54.820 54.820 54.896 -0.076 RESID 16 (E): CB 29.450 29.450 29.860 -0.410 RESID 16 (E): H 8.140 8.140 8.676 -0.536 RESID 17 (V): N 117.210 117.210 121.195 -3.985 RESID 17 (V): HA 4.714 4.714 4.767 -0.053 RESID 17 (V): C 174.160 174.160 175.120 -0.960 RESID 17 (V): CA 58.430 58.430 58.854 -0.424 RESID 17 (V): CB 36.400 36.400 34.610 1.790 RESID 17 (V): H 8.900 8.900 8.357 0.543 RESID 18 (E): N 118.990 118.990 119.303 -0.313 RESID 18 (E): HA 5.079 5.079 4.936 0.143 RESID 18 (E): C 176.160 176.160 175.701 0.459 RESID 18 (E): CA 52.720 52.720 52.901 -0.180 RESID 18 (E): CB 30.310 30.310 31.074 -0.764 RESID 18 (E): H 8.640 8.640 8.817 -0.177 RESID 19 (P): HA 4.141 4.141 4.284 -0.143 RESID 19 (P): C 175.310 175.310 177.886 -2.576 RESID 19 (P): CA 65.470 65.470 65.535 -0.065 RESID 19 (P): CB 31.950 31.950 31.886 0.064 RESID 20 (S): N 103.400 103.400 110.584 -7.184 RESID 20 (S): HA 4.370 4.370 4.265 0.105 RESID 20 (S): C 174.660 174.660 174.571 0.089 RESID 20 (S): CA 57.400 57.400 59.094 -1.694 RESID 20 (S): CB 63.370 63.370 62.549 0.821 RESID 20 (S): H 7.040 7.040 8.001 -0.961 RESID 21 (D): N 123.480 123.480 123.960 -0.480 RESID 21 (D): HA 4.695 4.695 4.646 0.049 RESID 21 (D): C 176.360 176.360 175.938 0.422 RESID 21 (D): CA 55.700 55.700 55.918 -0.218 RESID 21 (D): CB 40.800 40.800 42.008 -1.208 RESID 21 (D): H 8.030 8.030 7.663 0.367 RESID 22 (T): N 108.800 108.800 113.178 -4.378 RESID 22 (T): HA 4.920 4.920 4.677 0.243 RESID 22 (T): C 176.750 176.750 176.512 0.238 RESID 22 (T): CA 59.690 59.690 61.328 -1.639 RESID 22 (T): CB 71.200 71.200 70.882 0.318 RESID 22 (T): H 7.900 7.900 8.397 -0.497 RESID 23 (I): N 121.190 121.190 124.950 -3.760 RESID 23 (I): HA 3.657 3.657 3.644 0.013 RESID 23 (I): C 179.040 179.040 177.795 1.245 RESID 23 (I): CA 62.260 62.260 63.693 -1.433 RESID 23 (I): CB 34.350 34.350 36.234 -1.884 RESID 23 (I): H 8.560 8.560 9.390 -0.830 RESID 24 (E): N 120.830 120.830 120.233 0.597 RESID 24 (E): HA 3.917 3.917 3.890 0.027 RESID 24 (E): C 178.640 178.640 178.697 -0.057 RESID 24 (E): CA 60.220 60.220 60.124 0.096 RESID 24 (E): CB 28.280 28.280 29.415 -1.135 RESID 24 (E): H 9.760 9.760 8.624 1.136 RESID 25 (N): N 120.570 120.570 117.779 2.791 RESID 25 (N): HA 4.525 4.525 4.500 0.025 RESID 25 (N): C 178.380 178.380 178.109 0.271 RESID 25 (N): CA 56.060 56.060 56.406 -0.346 RESID 25 (N): CB 38.450 38.450 38.706 -0.256 RESID 25 (N): H 7.920 7.920 7.859 0.061 RESID 26 (V): N 121.710 121.710 121.315 0.395 RESID 26 (V): HA 3.397 3.397 3.507 -0.110 RESID 26 (V): C 177.950 177.950 177.558 0.392 RESID 26 (V): CA 67.660 67.660 67.121 0.539 RESID 26 (V): CB 30.840 30.840 31.634 -0.794 RESID 26 (V): H 8.070 8.070 8.279 -0.209 RESID 27 (K): N 118.860 118.860 119.654 -0.794 RESID 27 (K): HA 4.580 4.580 4.032 0.548 RESID 27 (K): C 180.550 180.550 179.163 1.387 RESID 27 (K): CA 59.250 59.250 59.578 -0.328 RESID 27 (K): CB 33.730 33.730 32.181 1.548 RESID 27 (K): H 8.560 8.560 8.196 0.364 RESID 28 (A): N 123.440 123.440 121.044 2.396 RESID 28 (A): HA 4.160 4.160 3.983 0.177 RESID 28 (A): C 180.300 180.300 179.131 1.169 RESID 28 (A): CA 55.370 55.370 55.399 -0.029 RESID 28 (A): CB 17.710 17.710 18.352 -0.643 RESID 28 (A): H 8.060 8.060 8.589 -0.529 RESID 29 (K): N 119.940 119.940 119.403 0.537 RESID 29 (K): HA 4.207 4.207 3.982 0.225 RESID 29 (K): C 180.320 180.320 179.125 1.195 RESID 29 (K): CA 59.650 59.650 59.405 0.245 RESID 29 (K): CB 33.290 33.290 32.133 1.157 RESID 29 (K): H 7.850 7.850 7.596 0.254 RESID 30 (I): N 121.080 121.080 119.726 1.354 RESID 30 (I): HA 3.507 3.507 3.695 -0.188 RESID 30 (I): C 178.310 178.310 177.359 0.951 RESID 30 (I): CA 66.150 66.150 65.121 1.029 RESID 30 (I): CB 36.800 36.800 37.325 -0.525 RESID 30 (I): H 8.280 8.280 7.584 0.696 RESID 31 (Q): N 123.490 123.490 119.988 3.502 RESID 31 (Q): HA 3.829 3.829 4.076 -0.247 RESID 31 (Q): C 178.890 178.890 177.845 1.045 RESID 31 (Q): CA 60.000 60.000 58.917 1.083 RESID 31 (Q): CB 27.720 27.720 28.371 -0.651 RESID 31 (Q): H 8.580 8.580 8.150 0.430 RESID 32 (D): N 119.360 119.360 119.543 -0.183 RESID 32 (D): HA 4.354 4.354 4.482 -0.128 RESID 32 (D): C 177.250 177.250 177.966 -0.716 RESID 32 (D): CA 57.190 57.190 56.188 1.002 RESID 32 (D): CB 40.580 40.580 41.071 -0.491 RESID 32 (D): H 8.010 8.010 8.114 -0.104 RESID 33 (K): N 115.130 115.130 118.840 -3.710 RESID 33 (K): HA 4.337 4.337 4.262 0.075 RESID 33 (K): C 177.870 177.870 177.663 0.207 RESID 33 (K): CA 58.050 58.050 57.805 0.245 RESID 33 (K): CB 34.170 34.170 33.470 0.700 RESID 33 (K): H 7.430 7.430 7.881 -0.451 RESID 34 (E): N 113.870 113.870 115.051 -1.181 RESID 34 (E): HA 4.625 4.625 4.505 0.120 RESID 34 (E): C 177.840 177.840 176.585 1.255 RESID 34 (E): CA 55.170 55.170 56.282 -1.112 RESID 34 (E): CB 32.660 32.660 32.180 0.480 RESID 34 (E): H 8.740 8.740 7.907 0.833 RESID 35 (G): N 108.650 108.650 108.975 -0.325 RESID 35 (G): C 173.960 173.960 174.670 -0.710 RESID 35 (G): CA 46.080 46.080 45.657 0.423 RESID 35 (G): H 8.530 8.530 7.862 0.668 RESID 36 (I): N 119.880 119.880 121.657 -1.777 RESID 36 (I): HA 4.445 4.445 4.272 0.173 RESID 36 (I): C 173.590 173.590 174.453 -0.863 RESID 36 (I): CA 57.750 57.750 57.646 0.104 RESID 36 (I): CB 40.580 40.580 37.311 3.269 RESID 36 (I): H 6.150 6.150 7.588 -1.438 RESID 37 (P): HA 4.634 4.634 4.892 -0.258 RESID 37 (P): C 176.940 176.940 176.246 0.694 RESID 37 (P): CA 61.660 61.660 60.815 0.845 RESID 37 (P): CB 31.850 31.850 31.828 0.022 RESID 38 (P): HA 4.117 4.117 4.183 -0.066 RESID 38 (P): C 178.320 178.320 178.675 -0.355 RESID 38 (P): CA 66.260 66.260 65.606 0.654 RESID 38 (P): CB 32.890 32.890 31.978 0.912 RESID 39 (D): N 113.380 113.380 117.768 -4.388 RESID 39 (D): HA 4.430 4.430 4.292 0.138 RESID 39 (D): C 177.090 177.090 177.964 -0.874 RESID 39 (D): CA 55.640 55.640 57.299 -1.659 RESID 39 (D): CB 39.540 39.540 40.694 -1.154 RESID 39 (D): H 8.550 8.550 8.535 0.015 RESID 40 (Q): N 116.780 116.780 116.237 0.543 RESID 40 (Q): HA 4.464 4.464 4.077 0.387 RESID 40 (Q): C 175.380 175.380 176.655 -1.275 RESID 40 (Q): CA 55.640 55.640 57.395 -1.755 RESID 40 (Q): CB 30.140 30.140 28.972 1.168 RESID 40 (Q): H 7.820 7.820 7.724 0.096 RESID 41 (Q): N 117.720 117.720 118.741 -1.021 RESID 41 (Q): HA 4.244 4.244 4.382 -0.138 RESID 41 (Q): C 176.300 176.300 175.011 1.289 RESID 41 (Q): CA 56.470 56.470 55.863 0.607 RESID 41 (Q): CB 31.650 31.650 29.485 2.165 RESID 41 (Q): H 7.480 7.480 7.393 0.087 RESID 42 (R): N 122.680 122.680 124.511 -1.831 RESID 42 (R): HA 4.500 4.500 4.542 -0.042 RESID 42 (R): C 174.050 174.050 174.892 -0.842 RESID 42 (R): CA 55.050 55.050 55.128 -0.078 RESID 42 (R): CB 31.750 31.750 31.818 -0.068 RESID 42 (R): H 8.530 8.530 7.948 0.582 RESID 43 (L): N 124.040 124.040 126.258 -2.218 RESID 43 (L): C 175.290 175.290 176.017 -0.727 RESID 43 (L): CA 52.980 52.980 53.558 -0.578 RESID 43 (L): CB 45.790 45.790 43.598 2.192 RESID 43 (L): H 8.820 8.820 8.781 0.039 RESID 44 (I): N 121.920 121.920 123.742 -1.822 RESID 44 (I): HA 4.992 4.992 5.118 -0.126 RESID 44 (I): C 176.060 176.060 174.566 1.494 RESID 44 (I): CA 58.980 58.980 60.431 -1.451 RESID 44 (I): CB 41.420 41.420 41.340 0.080 RESID 44 (I): H 9.030 9.030 8.133 0.897 RESID 45 (F): N 125.390 125.390 126.948 -1.558 RESID 45 (F): HA 5.045 5.045 4.928 0.117 RESID 45 (F): C 174.470 174.470 174.089 0.381 RESID 45 (F): CA 57.020 57.020 57.721 -0.701 RESID 45 (F): CB 43.760 43.760 42.798 0.962 RESID 45 (F): H 8.830 8.830 9.205 -0.375 RESID 46 (A): N 132.200 132.200 129.461 2.739 RESID 46 (A): HA 3.690 3.690 3.580 0.110 RESID 46 (A): C 177.290 177.290 177.762 -0.472 RESID 46 (A): CA 52.540 52.540 52.597 -0.057 RESID 46 (A): CB 16.570 16.570 16.417 0.153 RESID 46 (A): H 8.810 8.810 8.714 0.096 RESID 47 (G): N 102.340 102.340 103.896 -1.556 RESID 47 (G): C 173.810 173.810 174.526 -0.716 RESID 47 (G): CA 45.350 45.350 44.936 0.414 RESID 47 (G): H 8.130 8.130 8.381 -0.251 RESID 48 (K): N 121.570 121.570 121.567 0.003 RESID 48 (K): HA 4.622 4.622 4.476 0.146 RESID 48 (K): C 174.700 174.700 175.442 -0.742 RESID 48 (K): CA 54.550 54.550 55.324 -0.774 RESID 48 (K): CB 34.530 34.530 33.766 0.764 RESID 48 (K): H 7.980 7.980 7.728 0.252 RESID 49 (Q): N 122.410 122.410 123.852 -1.442 RESID 49 (Q): HA 4.560 4.560 4.627 -0.067 RESID 49 (Q): C 175.670 175.670 175.800 -0.130 RESID 49 (Q): CA 55.740 55.740 55.716 0.024 RESID 49 (Q): CB 29.000 29.000 29.611 -0.611 RESID 49 (Q): H 8.600 8.600 8.579 0.021 RESID 50 (L): N 125.520 125.520 127.379 -1.859 RESID 50 (L): HA 4.090 4.090 4.245 -0.155 RESID 50 (L): C 176.660 176.660 176.868 -0.208 RESID 50 (L): CA 54.240 54.240 54.286 -0.046 RESID 50 (L): CB 41.570 41.570 41.654 -0.084 RESID 50 (L): H 8.530 8.530 8.826 -0.296 RESID 51 (E): N 122.940 122.940 122.681 0.259 RESID 51 (E): HA 4.488 4.488 4.430 0.058 RESID 51 (E): C 175.870 175.870 176.576 -0.706 RESID 51 (E): CA 55.960 55.960 55.332 0.628 RESID 51 (E): CB 31.570 31.570 31.300 0.270 RESID 51 (E): H 8.400 8.400 8.455 -0.055 RESID 52 (D): N 120.030 120.030 123.898 -3.868 RESID 52 (D): HA 4.359 4.359 4.511 -0.152 RESID 52 (D): C 177.330 177.330 178.151 -0.821 RESID 52 (D): CA 56.960 56.960 57.392 -0.432 RESID 52 (D): CB 40.850 40.850 40.595 0.255 RESID 52 (D): H 8.160 8.160 8.873 -0.713 RESID 53 (G): N 106.660 106.660 105.338 1.322 RESID 53 (G): C 174.870 174.870 174.500 0.370 RESID 53 (G): CA 45.170 45.170 44.810 0.360 RESID 53 (G): H 9.390 9.390 8.344 1.046 RESID 54 (R): N 119.050 119.050 120.655 -1.605 RESID 54 (R): HA 4.695 4.695 4.464 0.231 RESID 54 (R): C 175.350 175.350 174.879 0.471 RESID 54 (R): CA 54.390 54.390 55.899 -1.509 RESID 54 (R): CB 32.650 32.650 31.532 1.118 RESID 54 (R): H 7.460 7.460 7.552 -0.092 RESID 55 (T): N 108.400 108.400 112.767 -4.367 RESID 55 (T): HA 5.240 5.240 5.118 0.122 RESID 55 (T): C 176.560 176.560 175.385 1.175 RESID 55 (T): CA 59.690 59.690 60.182 -0.492 RESID 55 (T): CB 72.260 72.260 71.624 0.636 RESID 55 (T): H 8.730 8.730 7.885 0.845 RESID 56 (L): N 117.920 117.920 121.536 -3.616 RESID 56 (L): HA 4.060 4.060 4.167 -0.107 RESID 56 (L): C 180.810 180.810 178.493 2.317 RESID 56 (L): CA 58.710 58.710 58.313 0.397 RESID 56 (L): CB 40.370 40.370 41.592 -1.222 RESID 56 (L): H 8.140 8.140 8.379 -0.239 RESID 57 (S): N 113.330 113.330 113.641 -0.311 RESID 57 (S): HA 4.370 4.370 4.192 0.178 RESID 57 (S): C 178.310 178.310 176.374 1.936 RESID 57 (S): CA 61.080 61.080 60.833 0.247 RESID 57 (S): CB 62.530 62.530 62.838 -0.308 RESID 57 (S): H 8.470 8.470 7.733 0.737 RESID 58 (D): N 124.190 124.190 123.655 0.535 RESID 58 (D): HA 4.296 4.296 4.269 0.028 RESID 58 (D): C 177.400 177.400 176.962 0.438 RESID 58 (D): CA 57.180 57.180 56.268 0.912 RESID 58 (D): CB 40.100 40.100 40.608 -0.509 RESID 58 (D): H 7.930 7.930 8.246 -0.316 RESID 59 (Y): N 115.510 115.510 116.569 -1.059 RESID 59 (Y): HA 4.670 4.670 4.604 0.066 RESID 59 (Y): C 174.700 174.700 175.668 -0.968 RESID 59 (Y): CA 58.250 58.250 57.256 0.994 RESID 59 (Y): CB 40.070 40.070 37.927 2.143 RESID 59 (Y): H 7.250 7.250 7.292 -0.042 RESID 60 (N): N 115.900 115.900 116.484 -0.584 RESID 60 (N): HA 4.355 4.355 4.357 -0.002 RESID 60 (N): C 174.340 174.340 174.034 0.306 RESID 60 (N): CA 54.120 54.120 54.637 -0.517 RESID 60 (N): CB 37.410 37.410 37.787 -0.377 RESID 60 (N): H 8.150 8.150 7.921 0.229 RESID 61 (I): N 118.600 118.600 120.318 -1.718 RESID 61 (I): HA 3.393 3.393 3.844 -0.451 RESID 61 (I): C 174.610 174.610 175.110 -0.500 RESID 61 (I): CA 62.420 62.420 61.942 0.478 RESID 61 (I): CB 36.740 36.740 37.550 -0.810 RESID 61 (I): H 7.250 7.250 7.494 -0.244 RESID 62 (Q): N 124.740 124.740 126.433 -1.693 RESID 62 (Q): HA 4.506 4.506 4.657 -0.151 RESID 62 (Q): C 175.970 175.970 175.752 0.218 RESID 62 (Q): CA 53.660 53.660 54.097 -0.437 RESID 62 (Q): CB 31.650 31.650 31.537 0.113 RESID 62 (Q): H 7.610 7.610 8.029 -0.419 RESID 63 (K): N 120.300 120.300 120.038 0.262 RESID 63 (K): HA 4.001 4.001 3.913 0.088 RESID 63 (K): C 175.810 175.810 176.694 -0.884 RESID 63 (K): CA 57.790 57.790 57.529 0.261 RESID 63 (K): CB 32.650 32.650 32.338 0.312 RESID 63 (K): H 8.490 8.490 8.479 0.011 RESID 64 (E): N 113.950 113.950 119.445 -5.495 RESID 64 (E): HA 3.465 3.465 3.299 0.166 RESID 64 (E): C 175.250 175.250 176.256 -1.006 RESID 64 (E): CA 57.890 57.890 57.871 0.019 RESID 64 (E): CB 25.900 25.900 28.514 -2.614 RESID 64 (E): H 9.280 9.280 8.735 0.545 RESID 65 (S): N 114.730 114.730 115.343 -0.613 RESID 65 (S): HA 4.640 4.640 4.418 0.222 RESID 65 (S): C 172.160 172.160 174.482 -2.322 RESID 65 (S): CA 60.890 60.890 59.874 1.016 RESID 65 (S): CB 64.910 64.910 63.622 1.288 RESID 65 (S): H 7.670 7.670 7.508 0.162 RESID 66 (T): N 117.110 117.110 122.210 -5.100 RESID 66 (T): HA 5.270 5.270 4.641 0.629 RESID 66 (T): C 173.950 173.950 174.712 -0.762 RESID 66 (T): CA 62.340 62.340 63.312 -0.972 RESID 66 (T): CB 70.080 70.080 68.901 1.179 RESID 66 (T): H 8.730 8.730 8.415 0.315 RESID 67 (L): N 127.110 127.110 128.573 -1.463 RESID 67 (L): HA 5.060 5.060 4.902 0.158 RESID 67 (L): C 175.770 175.770 176.255 -0.485 RESID 67 (L): CA 53.900 53.900 54.597 -0.697 RESID 67 (L): CB 44.260 44.260 42.931 1.329 RESID 67 (L): H 9.410 9.410 8.860 0.550 RESID 68 (H): N 118.380 118.380 119.684 -1.304 RESID 68 (H): HA 5.240 5.240 5.427 -0.187 RESID 68 (H): C 173.150 173.150 174.387 -1.237 RESID 68 (H): CA 55.000 55.000 54.492 0.508 RESID 68 (H): CB 30.530 30.530 33.836 -3.306 RESID 68 (H): H 9.230 9.230 8.970 0.260 RESID 69 (L): N 124.460 124.460 122.113 2.347 RESID 69 (L): HA 5.190 5.190 5.018 0.172 RESID 69 (L): C 175.270 175.270 173.970 1.300 RESID 69 (L): CA 53.890 53.890 54.718 -0.828 RESID 69 (L): CB 44.380 44.380 45.469 -1.089 RESID 69 (L): H 8.340 8.340 6.885 1.455 RESID 70 (V): N 126.940 126.940 124.031 2.909 RESID 70 (V): HA 4.350 4.350 4.527 -0.177 RESID 70 (V): C 174.000 174.000 174.252 -0.252 RESID 70 (V): CA 60.800 60.800 59.808 0.992 RESID 70 (V): CB 34.910 34.910 35.326 -0.416 RESID 70 (V): H 9.200 9.200 7.989 1.211 RESID 71 (L): N 123.130 123.130 120.894 2.236 RESID 71 (L): HA 5.060 5.060 4.838 0.222 RESID 71 (L): C 177.830 177.830 176.832 0.998 RESID 71 (L): CA 53.940 53.940 53.410 0.530 RESID 71 (L): CB 42.850 42.850 45.192 -2.342 RESID 71 (L): H 8.120 8.120 8.185 -0.065 RESID 72 (R): N 123.490 123.490 123.709 -0.219 RESID 72 (R): HA 4.301 4.301 4.438 -0.137 RESID 72 (R): C 175.350 175.350 175.786 -0.436 RESID 72 (R): CA 55.610 55.610 56.690 -1.080 RESID 72 (R): CB 31.350 31.350 31.118 0.232 RESID 72 (R): H 8.580 8.580 8.120 0.460 N HA C CA CB H RESID 3 (I): -1.003 0.070 -1.080 -0.058 0.368 0.314 RESID 4 (F): -1.701 0.377 0.434 -0.060 0.065 0.626 RESID 5 (V): -2.981 -0.167 -0.419 -0.533 0.825 0.269 RESID 6 (K): -1.679 0.414 0.337 -0.710 1.833 0.427 RESID 7 (T): -1.103 0.867 1.018 -1.564 0.972 0.722 RESID 8 (L): 1.740 -0.000 0.899 0.370 -0.035 0.357 RESID 9 (T): -2.199 -0.011 0.186 1.121 1.911 0.012 RESID 10 (G): -2.613 ----- 0.369 -0.656 ----- -0.267 RESID 11 (K): 0.328 -0.272 0.180 1.731 -0.784 -0.227 RESID 12 (T): -0.232 0.162 -0.236 -0.376 0.417 0.098 RESID 13 (I): -2.300 0.195 -0.255 -1.075 1.210 0.284 RESID 14 (T): -1.448 -0.105 0.196 0.259 -0.676 0.284 RESID 15 (L): -1.174 0.107 -0.248 -1.149 0.361 0.119 RESID 16 (E): -2.022 0.202 0.986 -0.076 -0.410 -0.536 RESID 17 (V): -3.985 -0.053 -0.960 -0.424 1.790 0.543 RESID 18 (E): -0.313 0.143 0.459 -0.180 -0.764 -0.177 RESID 19 (P): ----- -0.143 -2.576 -0.065 0.064 ----- RESID 20 (S): -7.184 0.105 0.089 -1.694 0.821 -0.961 RESID 21 (D): -0.480 0.049 0.422 -0.218 -1.208 0.367 RESID 22 (T): -4.378 0.243 0.238 -1.639 0.318 -0.497 RESID 23 (I): -3.760 0.013 1.245 -1.433 -1.884 -0.830 RESID 24 (E): 0.597 0.027 -0.057 0.096 -1.135 1.136 RESID 25 (N): 2.791 0.025 0.271 -0.346 -0.256 0.061 RESID 26 (V): 0.395 -0.110 0.392 0.539 -0.794 -0.209 RESID 27 (K): -0.794 0.548 1.387 -0.328 1.548 0.364 RESID 28 (A): 2.396 0.177 1.169 -0.029 -0.643 -0.529 RESID 29 (K): 0.537 0.225 1.195 0.245 1.157 0.254 RESID 30 (I): 1.354 -0.188 0.951 1.029 -0.525 0.696 RESID 31 (Q): 3.502 -0.247 1.045 1.083 -0.651 0.430 RESID 32 (D): -0.183 -0.128 -0.716 1.002 -0.491 -0.104 RESID 33 (K): -3.710 0.075 0.207 0.245 0.700 -0.451 RESID 34 (E): -1.181 0.120 1.255 -1.112 0.480 0.833 RESID 35 (G): -0.325 ----- -0.710 0.423 ----- 0.668 RESID 36 (I): -1.777 0.173 -0.863 0.104 3.269 -1.438 RESID 37 (P): ----- -0.258 0.694 0.845 0.022 ----- RESID 38 (P): ----- -0.066 -0.355 0.654 0.912 ----- RESID 39 (D): -4.388 0.138 -0.874 -1.659 -1.154 0.015 RESID 40 (Q): 0.543 0.387 -1.275 -1.755 1.168 0.096 RESID 41 (Q): -1.021 -0.138 1.289 0.607 2.165 0.087 RESID 42 (R): -1.831 -0.042 -0.842 -0.078 -0.068 0.582 RESID 43 (L): -2.218 ----- -0.727 -0.578 2.192 0.039 RESID 44 (I): -1.822 -0.126 1.494 -1.451 0.080 0.897 RESID 45 (F): -1.558 0.117 0.381 -0.701 0.962 -0.375 RESID 46 (A): 2.739 0.110 -0.472 -0.057 0.153 0.096 RESID 47 (G): -1.556 ----- -0.716 0.414 ----- -0.251 RESID 48 (K): 0.003 0.146 -0.742 -0.774 0.764 0.252 RESID 49 (Q): -1.442 -0.067 -0.130 0.024 -0.611 0.021 RESID 50 (L): -1.859 -0.155 -0.208 -0.046 -0.084 -0.296 RESID 51 (E): 0.259 0.058 -0.706 0.628 0.270 -0.055 RESID 52 (D): -3.868 -0.152 -0.821 -0.432 0.255 -0.713 RESID 53 (G): 1.322 ----- 0.370 0.360 ----- 1.046 RESID 54 (R): -1.605 0.231 0.471 -1.509 1.118 -0.092 RESID 55 (T): -4.367 0.122 1.175 -0.492 0.636 0.845 RESID 56 (L): -3.616 -0.107 2.317 0.397 -1.222 -0.239 RESID 57 (S): -0.311 0.178 1.936 0.247 -0.308 0.737 RESID 58 (D): 0.535 0.028 0.438 0.912 -0.509 -0.316 RESID 59 (Y): -1.059 0.066 -0.968 0.994 2.143 -0.042 RESID 60 (N): -0.584 -0.002 0.306 -0.517 -0.377 0.229 RESID 61 (I): -1.718 -0.451 -0.500 0.478 -0.810 -0.244 RESID 62 (Q): -1.693 -0.151 0.218 -0.437 0.113 -0.419 RESID 63 (K): 0.262 0.088 -0.884 0.261 0.312 0.011 RESID 64 (E): -5.495 0.166 -1.006 0.019 -2.614 0.545 RESID 65 (S): -0.613 0.222 -2.322 1.016 1.288 0.162 RESID 66 (T): -5.100 0.629 -0.762 -0.972 1.179 0.315 RESID 67 (L): -1.463 0.158 -0.485 -0.697 1.329 0.550 RESID 68 (H): -1.304 -0.187 -1.237 0.508 -3.306 0.260 RESID 69 (L): 2.347 0.172 1.300 -0.828 -1.089 1.455 RESID 70 (V): 2.909 -0.177 -0.252 0.992 -0.416 1.211 RESID 71 (L): 2.236 0.222 0.998 0.530 -2.342 -0.065 RESID 72 (R): -0.219 -0.137 -0.436 -1.080 0.232 0.460 DATA CS_STAT_INFO N RMS: 2.425 ppm Count: 68 Average Difference: 1.128 +/- 2.163 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 74 Average Difference: -0.097 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 71 Average Difference: -0.071 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 0.828 ppm Count: 71 Average Difference: 0.155 +/- 0.819 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 67 Average Difference: -0.168 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 68 Average Difference: -0.150 +/- 0.528 ppm ############################################################################ For conformer 55: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.692 3.528 RESID 2 (Q): HA 5.249 5.249 5.393 -0.144 RESID 2 (Q): C 175.920 175.920 175.473 0.447 RESID 2 (Q): CA 55.080 55.080 54.603 0.477 RESID 2 (Q): CB 30.760 30.760 30.469 0.291 RESID 2 (Q): H 8.900 8.900 8.326 0.574 RESID 3 (I): N 115.340 115.340 115.683 -0.343 RESID 3 (I): HA 4.213 4.213 4.319 -0.106 RESID 3 (I): C 172.450 172.450 173.281 -0.831 RESID 3 (I): CA 59.570 59.570 59.628 -0.058 RESID 3 (I): CB 42.210 42.210 41.879 0.331 RESID 3 (I): H 8.320 8.320 8.727 -0.407 RESID 4 (F): N 118.110 118.110 121.138 -3.028 RESID 4 (F): HA 5.630 5.630 5.130 0.500 RESID 4 (F): C 175.320 175.320 175.354 -0.034 RESID 4 (F): CA 55.210 55.210 56.078 -0.868 RESID 4 (F): CB 41.480 41.480 41.051 0.429 RESID 4 (F): H 8.610 8.610 8.583 0.027 RESID 5 (V): N 121.000 121.000 122.292 -1.292 RESID 5 (V): HA 4.725 4.725 4.984 -0.259 RESID 5 (V): C 174.870 174.870 174.979 -0.109 RESID 5 (V): CA 60.620 60.620 61.097 -0.477 RESID 5 (V): CB 34.230 34.230 33.375 0.855 RESID 5 (V): H 9.300 9.300 8.887 0.413 RESID 6 (K): N 127.520 127.520 129.456 -1.936 RESID 6 (K): HA 5.367 5.367 5.040 0.327 RESID 6 (K): C 177.140 177.140 175.978 1.162 RESID 6 (K): CA 54.520 54.520 54.581 -0.061 RESID 6 (K): CB 35.050 35.050 35.843 -0.793 RESID 6 (K): H 8.820 8.820 8.835 -0.015 RESID 7 (T): N 115.400 115.400 117.200 -1.800 RESID 7 (T): HA 4.970 4.970 4.667 0.303 RESID 7 (T): C 176.910 176.910 175.555 1.355 RESID 7 (T): CA 60.470 60.470 60.285 0.185 RESID 7 (T): CB 70.630 70.630 71.011 -0.381 RESID 7 (T): H 8.730 8.730 8.631 0.099 RESID 8 (L): N 121.330 121.330 122.162 -0.832 RESID 8 (L): HA 4.310 4.310 4.257 0.053 RESID 8 (L): C 178.800 178.800 177.673 1.127 RESID 8 (L): CA 57.580 57.580 57.108 0.472 RESID 8 (L): CB 41.970 41.970 42.134 -0.164 RESID 8 (L): H 9.100 9.100 9.132 -0.032 RESID 9 (T): N 105.590 105.590 107.021 -1.431 RESID 9 (T): HA 4.428 4.428 4.220 0.208 RESID 9 (T): C 175.520 175.520 175.549 -0.029 RESID 9 (T): CA 61.400 61.400 63.018 -1.618 RESID 9 (T): CB 69.140 69.140 68.714 0.426 RESID 9 (T): H 7.630 7.630 7.917 -0.287 RESID 10 (G): N 108.890 108.890 109.486 -0.596 RESID 10 (G): C 174.070 174.070 173.856 0.214 RESID 10 (G): CA 45.460 45.460 44.761 0.699 RESID 10 (G): H 7.810 7.810 7.693 0.117 RESID 11 (K): N 121.600 121.600 121.693 -0.093 RESID 11 (K): HA 4.361 4.361 4.703 -0.342 RESID 11 (K): C 175.940 175.940 175.501 0.439 RESID 11 (K): CA 56.280 56.280 54.987 1.293 RESID 11 (K): CB 33.200 33.200 34.623 -1.423 RESID 11 (K): H 7.280 7.280 7.861 -0.581 RESID 12 (T): N 120.440 120.440 117.915 2.525 RESID 12 (T): HA 5.046 5.046 4.995 0.051 RESID 12 (T): C 174.320 174.320 173.739 0.581 RESID 12 (T): CA 62.390 62.390 61.222 1.168 RESID 12 (T): CB 69.910 69.910 71.139 -1.229 RESID 12 (T): H 8.650 8.650 8.397 0.253 RESID 13 (I): N 127.110 127.110 124.852 2.258 RESID 13 (I): HA 4.544 4.544 4.534 0.010 RESID 13 (I): C 175.220 175.220 174.308 0.912 RESID 13 (I): CA 59.980 59.980 61.053 -1.073 RESID 13 (I): CB 40.950 40.950 42.005 -1.055 RESID 13 (I): H 9.450 9.450 8.550 0.900 RESID 14 (T): N 121.520 121.520 123.523 -2.003 RESID 14 (T): HA 4.964 4.964 4.661 0.303 RESID 14 (T): C 173.790 173.790 173.603 0.187 RESID 14 (T): CA 61.940 61.940 61.952 -0.012 RESID 14 (T): CB 69.650 69.650 69.784 -0.134 RESID 14 (T): H 8.710 8.710 8.363 0.347 RESID 15 (L): N 124.800 124.800 128.424 -3.624 RESID 15 (L): HA 4.780 4.780 4.722 0.058 RESID 15 (L): C 174.670 174.670 174.982 -0.312 RESID 15 (L): CA 52.830 52.830 53.690 -0.859 RESID 15 (L): CB 47.070 47.070 45.550 1.520 RESID 15 (L): H 8.710 8.710 8.669 0.041 RESID 16 (E): N 122.160 122.160 122.962 -0.802 RESID 16 (E): HA 4.917 4.917 5.036 -0.119 RESID 16 (E): C 175.860 175.860 175.767 0.093 RESID 16 (E): CA 54.820 54.820 54.928 -0.108 RESID 16 (E): CB 29.450 29.450 30.794 -1.344 RESID 16 (E): H 8.140 8.140 8.492 -0.352 RESID 17 (V): N 117.210 117.210 118.803 -1.593 RESID 17 (V): HA 4.714 4.714 4.676 0.038 RESID 17 (V): C 174.160 174.160 174.800 -0.640 RESID 17 (V): CA 58.430 58.430 59.116 -0.686 RESID 17 (V): CB 36.400 36.400 34.744 1.656 RESID 17 (V): H 8.900 8.900 8.806 0.093 RESID 18 (E): N 118.990 118.990 119.889 -0.899 RESID 18 (E): HA 5.079 5.079 4.857 0.222 RESID 18 (E): C 176.160 176.160 175.266 0.894 RESID 18 (E): CA 52.720 52.720 52.474 0.246 RESID 18 (E): CB 30.310 30.310 29.913 0.397 RESID 18 (E): H 8.640 8.640 8.340 0.300 RESID 19 (P): HA 4.141 4.141 4.125 0.016 RESID 19 (P): C 175.310 175.310 178.300 -2.990 RESID 19 (P): CA 65.470 65.470 66.082 -0.612 RESID 19 (P): CB 31.950 31.950 31.987 -0.037 RESID 20 (S): N 103.400 103.400 110.154 -6.754 RESID 20 (S): HA 4.370 4.370 4.227 0.143 RESID 20 (S): C 174.660 174.660 174.734 -0.074 RESID 20 (S): CA 57.400 57.400 59.182 -1.782 RESID 20 (S): CB 63.370 63.370 62.918 0.452 RESID 20 (S): H 7.040 7.040 8.120 -1.080 RESID 21 (D): N 123.480 123.480 121.738 1.742 RESID 21 (D): HA 4.695 4.695 4.710 -0.015 RESID 21 (D): C 176.360 176.360 175.722 0.638 RESID 21 (D): CA 55.700 55.700 54.992 0.708 RESID 21 (D): CB 40.800 40.800 41.563 -0.763 RESID 21 (D): H 8.030 8.030 7.678 0.352 RESID 22 (T): N 108.800 108.800 111.411 -2.611 RESID 22 (T): HA 4.920 4.920 4.649 0.271 RESID 22 (T): C 176.750 176.750 176.001 0.749 RESID 22 (T): CA 59.690 59.690 61.415 -1.725 RESID 22 (T): CB 71.200 71.200 70.958 0.242 RESID 22 (T): H 7.900 7.900 8.158 -0.258 RESID 23 (I): N 121.190 121.190 123.299 -2.109 RESID 23 (I): HA 3.657 3.657 3.692 -0.035 RESID 23 (I): C 179.040 179.040 177.685 1.355 RESID 23 (I): CA 62.260 62.260 63.159 -0.899 RESID 23 (I): CB 34.350 34.350 36.822 -2.472 RESID 23 (I): H 8.560 8.560 9.085 -0.525 RESID 24 (E): N 120.830 120.830 119.630 1.200 RESID 24 (E): HA 3.917 3.917 3.890 0.027 RESID 24 (E): C 178.640 178.640 178.568 0.072 RESID 24 (E): CA 60.220 60.220 59.915 0.305 RESID 24 (E): CB 28.280 28.280 29.464 -1.184 RESID 24 (E): H 9.760 9.760 7.896 1.864 RESID 25 (N): N 120.570 120.570 117.766 2.804 RESID 25 (N): HA 4.525 4.525 4.526 -0.001 RESID 25 (N): C 178.380 178.380 178.021 0.359 RESID 25 (N): CA 56.060 56.060 56.085 -0.025 RESID 25 (N): CB 38.450 38.450 38.369 0.081 RESID 25 (N): H 7.920 7.920 7.508 0.412 RESID 26 (V): N 121.710 121.710 117.092 4.618 RESID 26 (V): HA 3.397 3.397 3.670 -0.273 RESID 26 (V): C 177.950 177.950 177.822 0.128 RESID 26 (V): CA 67.660 67.660 66.072 1.588 RESID 26 (V): CB 30.840 30.840 30.081 0.759 RESID 26 (V): H 8.070 8.070 7.727 0.343 RESID 27 (K): N 118.860 118.860 120.651 -1.791 RESID 27 (K): HA 4.580 4.580 4.306 0.274 RESID 27 (K): C 180.550 180.550 178.972 1.578 RESID 27 (K): CA 59.250 59.250 59.417 -0.167 RESID 27 (K): CB 33.730 33.730 32.139 1.591 RESID 27 (K): H 8.560 8.560 7.586 0.974 RESID 28 (A): N 123.440 123.440 122.216 1.224 RESID 28 (A): HA 4.160 4.160 4.118 0.042 RESID 28 (A): C 180.300 180.300 179.095 1.205 RESID 28 (A): CA 55.370 55.370 54.879 0.491 RESID 28 (A): CB 17.710 17.710 18.312 -0.602 RESID 28 (A): H 8.060 8.060 8.123 -0.063 RESID 29 (K): N 119.940 119.940 120.599 -0.659 RESID 29 (K): HA 4.207 4.207 4.053 0.154 RESID 29 (K): C 180.320 180.320 179.216 1.104 RESID 29 (K): CA 59.650 59.650 59.365 0.285 RESID 29 (K): CB 33.290 33.290 32.437 0.853 RESID 29 (K): H 7.850 7.850 7.427 0.423 RESID 30 (I): N 121.080 121.080 120.452 0.628 RESID 30 (I): HA 3.507 3.507 3.528 -0.021 RESID 30 (I): C 178.310 178.310 177.544 0.766 RESID 30 (I): CA 66.150 66.150 65.593 0.557 RESID 30 (I): CB 36.800 36.800 37.745 -0.945 RESID 30 (I): H 8.280 8.280 8.671 -0.391 RESID 31 (Q): N 123.490 123.490 119.543 3.947 RESID 31 (Q): HA 3.829 3.829 3.910 -0.081 RESID 31 (Q): C 178.890 178.890 177.986 0.904 RESID 31 (Q): CA 60.000 60.000 59.593 0.407 RESID 31 (Q): CB 27.720 27.720 28.437 -0.717 RESID 31 (Q): H 8.580 8.580 8.123 0.457 RESID 32 (D): N 119.360 119.360 119.166 0.194 RESID 32 (D): HA 4.354 4.354 4.369 -0.015 RESID 32 (D): C 177.250 177.250 177.859 -0.609 RESID 32 (D): CA 57.190 57.190 57.036 0.154 RESID 32 (D): CB 40.580 40.580 40.570 0.010 RESID 32 (D): H 8.010 8.010 8.142 -0.132 RESID 33 (K): N 115.130 115.130 118.365 -3.235 RESID 33 (K): HA 4.337 4.337 4.202 0.135 RESID 33 (K): C 177.870 177.870 178.112 -0.242 RESID 33 (K): CA 58.050 58.050 58.092 -0.042 RESID 33 (K): CB 34.170 34.170 33.242 0.928 RESID 33 (K): H 7.430 7.430 7.589 -0.159 RESID 34 (E): N 113.870 113.870 113.782 0.088 RESID 34 (E): HA 4.625 4.625 4.506 0.119 RESID 34 (E): C 177.840 177.840 177.488 0.352 RESID 34 (E): CA 55.170 55.170 55.698 -0.528 RESID 34 (E): CB 32.660 32.660 31.172 1.488 RESID 34 (E): H 8.740 8.740 8.268 0.472 RESID 35 (G): N 108.650 108.650 109.727 -1.077 RESID 35 (G): C 173.960 173.960 174.299 -0.339 RESID 35 (G): CA 46.080 46.080 45.970 0.110 RESID 35 (G): H 8.530 8.530 8.404 0.126 RESID 36 (I): N 119.880 119.880 121.451 -1.571 RESID 36 (I): HA 4.445 4.445 4.291 0.154 RESID 36 (I): C 173.590 173.590 173.980 -0.390 RESID 36 (I): CA 57.750 57.750 57.866 -0.116 RESID 36 (I): CB 40.580 40.580 39.066 1.514 RESID 36 (I): H 6.150 6.150 7.524 -1.374 RESID 37 (P): HA 4.634 4.634 4.746 -0.112 RESID 37 (P): C 176.940 176.940 176.129 0.811 RESID 37 (P): CA 61.660 61.660 61.250 0.410 RESID 37 (P): CB 31.850 31.850 31.489 0.361 RESID 38 (P): HA 4.117 4.117 4.164 -0.047 RESID 38 (P): C 178.320 178.320 177.241 1.079 RESID 38 (P): CA 66.260 66.260 65.614 0.646 RESID 38 (P): CB 32.890 32.890 31.699 1.191 RESID 39 (D): N 113.380 113.380 114.261 -0.881 RESID 39 (D): HA 4.430 4.430 4.447 -0.017 RESID 39 (D): C 177.090 177.090 177.149 -0.059 RESID 39 (D): CA 55.640 55.640 55.556 0.084 RESID 39 (D): CB 39.540 39.540 39.638 -0.098 RESID 39 (D): H 8.550 8.550 8.604 -0.054 RESID 40 (Q): N 116.780 116.780 118.405 -1.625 RESID 40 (Q): HA 4.464 4.464 4.257 0.207 RESID 40 (Q): C 175.380 175.380 175.864 -0.484 RESID 40 (Q): CA 55.640 55.640 56.708 -1.067 RESID 40 (Q): CB 30.140 30.140 28.931 1.209 RESID 40 (Q): H 7.820 7.820 8.308 -0.488 RESID 41 (Q): N 117.720 117.720 117.288 0.432 RESID 41 (Q): HA 4.244 4.244 4.962 -0.718 RESID 41 (Q): C 176.300 176.300 175.384 0.916 RESID 41 (Q): CA 56.470 56.470 54.803 1.667 RESID 41 (Q): CB 31.650 31.650 30.130 1.520 RESID 41 (Q): H 7.480 7.480 7.425 0.055 RESID 42 (R): N 122.680 122.680 122.251 0.429 RESID 42 (R): HA 4.500 4.500 4.618 -0.118 RESID 42 (R): C 174.050 174.050 174.519 -0.469 RESID 42 (R): CA 55.050 55.050 54.467 0.583 RESID 42 (R): CB 31.750 31.750 33.483 -1.733 RESID 42 (R): H 8.530 8.530 8.788 -0.258 RESID 43 (L): N 124.040 124.040 122.813 1.227 RESID 43 (L): C 175.290 175.290 175.192 0.098 RESID 43 (L): CA 52.980 52.980 53.694 -0.714 RESID 43 (L): CB 45.790 45.790 44.026 1.764 RESID 43 (L): H 8.820 8.820 8.637 0.183 RESID 44 (I): N 121.920 121.920 122.833 -0.913 RESID 44 (I): HA 4.992 4.992 5.239 -0.247 RESID 44 (I): C 176.060 176.060 174.522 1.538 RESID 44 (I): CA 58.980 58.980 59.194 -0.214 RESID 44 (I): CB 41.420 41.420 40.351 1.069 RESID 44 (I): H 9.030 9.030 9.202 -0.172 RESID 45 (F): N 125.390 125.390 127.248 -1.858 RESID 45 (F): HA 5.045 5.045 4.969 0.076 RESID 45 (F): C 174.470 174.470 174.391 0.079 RESID 45 (F): CA 57.020 57.020 55.850 1.170 RESID 45 (F): CB 43.760 43.760 42.815 0.945 RESID 45 (F): H 8.830 8.830 8.889 -0.059 RESID 46 (A): N 132.200 132.200 129.087 3.113 RESID 46 (A): HA 3.690 3.690 3.663 0.027 RESID 46 (A): C 177.290 177.290 177.592 -0.302 RESID 46 (A): CA 52.540 52.540 52.664 -0.124 RESID 46 (A): CB 16.570 16.570 16.504 0.066 RESID 46 (A): H 8.810 8.810 8.995 -0.185 RESID 47 (G): N 102.340 102.340 103.474 -1.134 RESID 47 (G): C 173.810 173.810 174.160 -0.350 RESID 47 (G): CA 45.350 45.350 44.795 0.555 RESID 47 (G): H 8.130 8.130 8.319 -0.189 RESID 48 (K): N 121.570 121.570 122.149 -0.579 RESID 48 (K): HA 4.622 4.622 4.634 -0.012 RESID 48 (K): C 174.700 174.700 175.473 -0.773 RESID 48 (K): CA 54.550 54.550 54.827 -0.277 RESID 48 (K): CB 34.530 34.530 34.539 -0.009 RESID 48 (K): H 7.980 7.980 7.908 0.072 RESID 49 (Q): N 122.410 122.410 124.561 -2.151 RESID 49 (Q): HA 4.560 4.560 4.680 -0.120 RESID 49 (Q): C 175.670 175.670 175.013 0.657 RESID 49 (Q): CA 55.740 55.740 56.592 -0.852 RESID 49 (Q): CB 29.000 29.000 29.520 -0.520 RESID 49 (Q): H 8.600 8.600 8.525 0.075 RESID 50 (L): N 125.520 125.520 123.261 2.259 RESID 50 (L): HA 4.090 4.090 4.306 -0.216 RESID 50 (L): C 176.660 176.660 175.449 1.211 RESID 50 (L): CA 54.240 54.240 53.831 0.409 RESID 50 (L): CB 41.570 41.570 43.483 -1.913 RESID 50 (L): H 8.530 8.530 8.542 -0.012 RESID 51 (E): N 122.940 122.940 122.926 0.014 RESID 51 (E): HA 4.488 4.488 4.648 -0.160 RESID 51 (E): C 175.870 175.870 176.215 -0.345 RESID 51 (E): CA 55.960 55.960 55.205 0.755 RESID 51 (E): CB 31.570 31.570 32.366 -0.796 RESID 51 (E): H 8.400 8.400 8.331 0.069 RESID 52 (D): N 120.030 120.030 123.083 -3.053 RESID 52 (D): HA 4.359 4.359 4.498 -0.139 RESID 52 (D): C 177.330 177.330 177.555 -0.225 RESID 52 (D): CA 56.960 56.960 57.119 -0.159 RESID 52 (D): CB 40.850 40.850 40.930 -0.080 RESID 52 (D): H 8.160 8.160 8.823 -0.663 RESID 53 (G): N 106.660 106.660 105.639 1.021 RESID 53 (G): C 174.870 174.870 174.140 0.730 RESID 53 (G): CA 45.170 45.170 44.926 0.244 RESID 53 (G): H 9.390 9.390 8.552 0.838 RESID 54 (R): N 119.050 119.050 120.445 -1.395 RESID 54 (R): HA 4.695 4.695 4.776 -0.081 RESID 54 (R): C 175.350 175.350 175.174 0.176 RESID 54 (R): CA 54.390 54.390 54.286 0.104 RESID 54 (R): CB 32.650 32.650 33.878 -1.228 RESID 54 (R): H 7.460 7.460 7.373 0.087 RESID 55 (T): N 108.400 108.400 111.567 -3.167 RESID 55 (T): HA 5.240 5.240 5.228 0.012 RESID 55 (T): C 176.560 176.560 176.057 0.503 RESID 55 (T): CA 59.690 59.690 59.768 -0.078 RESID 55 (T): CB 72.260 72.260 71.660 0.600 RESID 55 (T): H 8.730 8.730 8.970 -0.240 RESID 56 (L): N 117.920 117.920 121.490 -3.570 RESID 56 (L): HA 4.060 4.060 4.091 -0.031 RESID 56 (L): C 180.810 180.810 178.755 2.055 RESID 56 (L): CA 58.710 58.710 58.955 -0.245 RESID 56 (L): CB 40.370 40.370 41.503 -1.133 RESID 56 (L): H 8.140 8.140 8.584 -0.444 RESID 57 (S): N 113.330 113.330 113.692 -0.362 RESID 57 (S): HA 4.370 4.370 4.194 0.176 RESID 57 (S): C 178.310 178.310 176.862 1.448 RESID 57 (S): CA 61.080 61.080 61.676 -0.596 RESID 57 (S): CB 62.530 62.530 62.779 -0.249 RESID 57 (S): H 8.470 8.470 7.940 0.530 RESID 58 (D): N 124.190 124.190 123.022 1.168 RESID 58 (D): HA 4.296 4.296 4.290 0.006 RESID 58 (D): C 177.400 177.400 177.709 -0.309 RESID 58 (D): CA 57.180 57.180 56.741 0.439 RESID 58 (D): CB 40.100 40.100 40.422 -0.322 RESID 58 (D): H 7.930 7.930 7.634 0.296 RESID 59 (Y): N 115.510 115.510 116.273 -0.763 RESID 59 (Y): HA 4.670 4.670 4.656 0.014 RESID 59 (Y): C 174.700 174.700 175.119 -0.419 RESID 59 (Y): CA 58.250 58.250 56.555 1.695 RESID 59 (Y): CB 40.070 40.070 37.120 2.950 RESID 59 (Y): H 7.250 7.250 7.395 -0.145 RESID 60 (N): N 115.900 115.900 116.453 -0.553 RESID 60 (N): HA 4.355 4.355 4.353 0.002 RESID 60 (N): C 174.340 174.340 174.519 -0.179 RESID 60 (N): CA 54.120 54.120 54.820 -0.700 RESID 60 (N): CB 37.410 37.410 37.769 -0.359 RESID 60 (N): H 8.150 8.150 7.850 0.300 RESID 61 (I): N 118.600 118.600 119.376 -0.776 RESID 61 (I): HA 3.393 3.393 3.841 -0.448 RESID 61 (I): C 174.610 174.610 175.710 -1.100 RESID 61 (I): CA 62.420 62.420 61.265 1.155 RESID 61 (I): CB 36.740 36.740 36.021 0.719 RESID 61 (I): H 7.250 7.250 8.234 -0.984 RESID 62 (Q): N 124.740 124.740 126.796 -2.056 RESID 62 (Q): HA 4.506 4.506 4.617 -0.111 RESID 62 (Q): C 175.970 175.970 176.308 -0.338 RESID 62 (Q): CA 53.660 53.660 53.108 0.552 RESID 62 (Q): CB 31.650 31.650 30.703 0.947 RESID 62 (Q): H 7.610 7.610 8.129 -0.519 RESID 63 (K): N 120.300 120.300 124.307 -4.007 RESID 63 (K): HA 4.001 4.001 3.864 0.137 RESID 63 (K): C 175.810 175.810 176.688 -0.878 RESID 63 (K): CA 57.790 57.790 57.715 0.075 RESID 63 (K): CB 32.650 32.650 31.624 1.026 RESID 63 (K): H 8.490 8.490 8.788 -0.298 RESID 64 (E): N 113.950 113.950 118.289 -4.339 RESID 64 (E): HA 3.465 3.465 3.826 -0.361 RESID 64 (E): C 175.250 175.250 175.779 -0.529 RESID 64 (E): CA 57.890 57.890 58.091 -0.201 RESID 64 (E): CB 25.900 25.900 28.667 -2.767 RESID 64 (E): H 9.280 9.280 8.667 0.613 RESID 65 (S): N 114.730 114.730 115.851 -1.121 RESID 65 (S): HA 4.640 4.640 4.397 0.243 RESID 65 (S): C 172.160 172.160 173.638 -1.478 RESID 65 (S): CA 60.890 60.890 59.950 0.940 RESID 65 (S): CB 64.910 64.910 64.060 0.850 RESID 65 (S): H 7.670 7.670 7.761 -0.091 RESID 66 (T): N 117.110 117.110 117.331 -0.221 RESID 66 (T): HA 5.270 5.270 5.061 0.209 RESID 66 (T): C 173.950 173.950 173.789 0.161 RESID 66 (T): CA 62.340 62.340 61.875 0.465 RESID 66 (T): CB 70.080 70.080 70.200 -0.120 RESID 66 (T): H 8.730 8.730 8.391 0.339 RESID 67 (L): N 127.110 127.110 128.590 -1.480 RESID 67 (L): HA 5.060 5.060 4.583 0.477 RESID 67 (L): C 175.770 175.770 175.547 0.223 RESID 67 (L): CA 53.900 53.900 53.822 0.078 RESID 67 (L): CB 44.260 44.260 43.667 0.593 RESID 67 (L): H 9.410 9.410 9.256 0.154 RESID 68 (H): N 118.380 118.380 123.588 -5.208 RESID 68 (H): HA 5.240 5.240 5.057 0.183 RESID 68 (H): C 173.150 173.150 173.674 -0.524 RESID 68 (H): CA 55.000 55.000 55.524 -0.524 RESID 68 (H): CB 30.530 30.530 31.905 -1.375 RESID 68 (H): H 9.230 9.230 9.289 -0.059 RESID 69 (L): N 124.460 124.460 128.720 -4.260 RESID 69 (L): HA 5.190 5.190 5.061 0.129 RESID 69 (L): C 175.270 175.270 174.518 0.752 RESID 69 (L): CA 53.890 53.890 53.657 0.233 RESID 69 (L): CB 44.380 44.380 45.009 -0.629 RESID 69 (L): H 8.340 8.340 7.784 0.556 RESID 70 (V): N 126.940 126.940 127.229 -0.289 RESID 70 (V): HA 4.350 4.350 4.341 0.009 RESID 70 (V): C 174.000 174.000 174.709 -0.709 RESID 70 (V): CA 60.800 60.800 61.153 -0.353 RESID 70 (V): CB 34.910 34.910 33.248 1.663 RESID 70 (V): H 9.200 9.200 8.278 0.922 RESID 71 (L): N 123.130 123.130 126.334 -3.204 RESID 71 (L): HA 5.060 5.060 5.205 -0.145 RESID 71 (L): C 177.830 177.830 177.331 0.499 RESID 71 (L): CA 53.940 53.940 53.042 0.898 RESID 71 (L): CB 42.850 42.850 44.169 -1.319 RESID 71 (L): H 8.120 8.120 8.374 -0.254 RESID 72 (R): N 123.490 123.490 122.465 1.025 RESID 72 (R): HA 4.301 4.301 4.258 0.043 RESID 72 (R): C 175.350 175.350 175.747 -0.397 RESID 72 (R): CA 55.610 55.610 55.951 -0.341 RESID 72 (R): CB 31.350 31.350 31.100 0.250 RESID 72 (R): H 8.580 8.580 8.273 0.307 N HA C CA CB H RESID 3 (I): -0.343 -0.106 -0.831 -0.058 0.331 -0.407 RESID 4 (F): -3.028 0.500 -0.034 -0.868 0.429 0.027 RESID 5 (V): -1.292 -0.259 -0.109 -0.477 0.855 0.413 RESID 6 (K): -1.936 0.327 1.162 -0.061 -0.793 -0.015 RESID 7 (T): -1.800 0.303 1.355 0.185 -0.381 0.099 RESID 8 (L): -0.832 0.053 1.127 0.472 -0.164 -0.032 RESID 9 (T): -1.431 0.208 -0.029 -1.618 0.426 -0.287 RESID 10 (G): -0.596 ----- 0.214 0.699 ----- 0.117 RESID 11 (K): -0.093 -0.342 0.439 1.293 -1.423 -0.581 RESID 12 (T): 2.525 0.051 0.581 1.168 -1.229 0.253 RESID 13 (I): 2.258 0.010 0.912 -1.073 -1.055 0.900 RESID 14 (T): -2.003 0.303 0.187 -0.012 -0.134 0.347 RESID 15 (L): -3.624 0.058 -0.312 -0.859 1.520 0.041 RESID 16 (E): -0.802 -0.119 0.093 -0.108 -1.344 -0.352 RESID 17 (V): -1.593 0.038 -0.640 -0.686 1.656 0.093 RESID 18 (E): -0.899 0.222 0.894 0.246 0.397 0.300 RESID 19 (P): ----- 0.016 -2.990 -0.612 -0.037 ----- RESID 20 (S): -6.754 0.143 -0.074 -1.782 0.452 -1.080 RESID 21 (D): 1.742 -0.015 0.638 0.708 -0.763 0.352 RESID 22 (T): -2.611 0.271 0.749 -1.725 0.242 -0.258 RESID 23 (I): -2.109 -0.035 1.355 -0.899 -2.472 -0.525 RESID 24 (E): 1.200 0.027 0.072 0.305 -1.184 1.864 RESID 25 (N): 2.804 -0.001 0.359 -0.025 0.081 0.412 RESID 26 (V): 4.618 -0.273 0.128 1.588 0.759 0.343 RESID 27 (K): -1.791 0.274 1.578 -0.167 1.591 0.974 RESID 28 (A): 1.224 0.042 1.205 0.491 -0.602 -0.063 RESID 29 (K): -0.659 0.154 1.104 0.285 0.853 0.423 RESID 30 (I): 0.628 -0.021 0.766 0.557 -0.945 -0.391 RESID 31 (Q): 3.947 -0.081 0.904 0.407 -0.717 0.457 RESID 32 (D): 0.194 -0.015 -0.609 0.154 0.010 -0.132 RESID 33 (K): -3.235 0.135 -0.242 -0.042 0.928 -0.159 RESID 34 (E): 0.088 0.119 0.352 -0.528 1.488 0.472 RESID 35 (G): -1.077 ----- -0.339 0.110 ----- 0.126 RESID 36 (I): -1.571 0.154 -0.390 -0.116 1.514 -1.374 RESID 37 (P): ----- -0.112 0.811 0.410 0.361 ----- RESID 38 (P): ----- -0.047 1.079 0.646 1.191 ----- RESID 39 (D): -0.881 -0.017 -0.059 0.084 -0.098 -0.054 RESID 40 (Q): -1.625 0.207 -0.484 -1.067 1.209 -0.488 RESID 41 (Q): 0.432 -0.718 0.916 1.667 1.520 0.055 RESID 42 (R): 0.429 -0.118 -0.469 0.583 -1.733 -0.258 RESID 43 (L): 1.227 ----- 0.098 -0.714 1.764 0.183 RESID 44 (I): -0.913 -0.247 1.538 -0.214 1.069 -0.172 RESID 45 (F): -1.858 0.076 0.079 1.170 0.945 -0.059 RESID 46 (A): 3.113 0.027 -0.302 -0.124 0.066 -0.185 RESID 47 (G): -1.134 ----- -0.350 0.555 ----- -0.189 RESID 48 (K): -0.579 -0.012 -0.773 -0.277 -0.009 0.072 RESID 49 (Q): -2.151 -0.120 0.657 -0.852 -0.520 0.075 RESID 50 (L): 2.259 -0.216 1.211 0.409 -1.913 -0.012 RESID 51 (E): 0.014 -0.160 -0.345 0.755 -0.796 0.069 RESID 52 (D): -3.053 -0.139 -0.225 -0.159 -0.080 -0.663 RESID 53 (G): 1.021 ----- 0.730 0.244 ----- 0.838 RESID 54 (R): -1.395 -0.081 0.176 0.104 -1.228 0.087 RESID 55 (T): -3.167 0.012 0.503 -0.078 0.600 -0.240 RESID 56 (L): -3.570 -0.031 2.055 -0.245 -1.133 -0.444 RESID 57 (S): -0.362 0.176 1.448 -0.596 -0.249 0.530 RESID 58 (D): 1.168 0.006 -0.309 0.439 -0.322 0.296 RESID 59 (Y): -0.763 0.014 -0.419 1.695 2.950 -0.145 RESID 60 (N): -0.553 0.002 -0.179 -0.700 -0.359 0.300 RESID 61 (I): -0.776 -0.448 -1.100 1.155 0.719 -0.984 RESID 62 (Q): -2.056 -0.111 -0.338 0.552 0.947 -0.519 RESID 63 (K): -4.007 0.137 -0.878 0.075 1.026 -0.298 RESID 64 (E): -4.339 -0.361 -0.529 -0.201 -2.767 0.613 RESID 65 (S): -1.121 0.243 -1.478 0.940 0.850 -0.091 RESID 66 (T): -0.221 0.209 0.161 0.465 -0.120 0.339 RESID 67 (L): -1.480 0.477 0.223 0.078 0.593 0.154 RESID 68 (H): -5.208 0.183 -0.524 -0.524 -1.375 -0.059 RESID 69 (L): -4.260 0.129 0.752 0.233 -0.629 0.556 RESID 70 (V): -0.289 0.009 -0.709 -0.353 1.663 0.922 RESID 71 (L): -3.204 -0.145 0.499 0.898 -1.319 -0.254 RESID 72 (R): 1.025 0.043 -0.397 -0.341 0.250 0.307 DATA CS_STAT_INFO N RMS: 2.300 ppm Count: 68 Average Difference: 0.788 +/- 2.177 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 74 Average Difference: -0.038 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 71 Average Difference: -0.184 +/- 0.821 ppm DATA CS_STAT_INFO CA RMS: 0.737 ppm Count: 71 Average Difference: -0.058 +/- 0.740 ppm DATA CS_STAT_INFO CB RMS: 1.102 ppm Count: 67 Average Difference: -0.055 +/- 1.109 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 68 Average Difference: -0.047 +/- 0.500 ppm ############################################################################ For conformer 56: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.734 1.486 RESID 2 (Q): HA 5.249 5.249 5.137 0.112 RESID 2 (Q): C 175.920 175.920 174.474 1.446 RESID 2 (Q): CA 55.080 55.080 54.647 0.433 RESID 2 (Q): CB 30.760 30.760 30.011 0.750 RESID 2 (Q): H 8.900 8.900 8.350 0.550 RESID 3 (I): N 115.340 115.340 118.253 -2.913 RESID 3 (I): HA 4.213 4.213 4.543 -0.330 RESID 3 (I): C 172.450 172.450 173.404 -0.954 RESID 3 (I): CA 59.570 59.570 59.117 0.453 RESID 3 (I): CB 42.210 42.210 41.813 0.397 RESID 3 (I): H 8.320 8.320 8.642 -0.322 RESID 4 (F): N 118.110 118.110 120.907 -2.797 RESID 4 (F): HA 5.630 5.630 5.147 0.483 RESID 4 (F): C 175.320 175.320 175.533 -0.213 RESID 4 (F): CA 55.210 55.210 56.255 -1.046 RESID 4 (F): CB 41.480 41.480 40.221 1.259 RESID 4 (F): H 8.610 8.610 8.419 0.191 RESID 5 (V): N 121.000 121.000 125.226 -4.226 RESID 5 (V): HA 4.725 4.725 4.277 0.448 RESID 5 (V): C 174.870 174.870 174.626 0.244 RESID 5 (V): CA 60.620 60.620 61.926 -1.306 RESID 5 (V): CB 34.230 34.230 32.265 1.965 RESID 5 (V): H 9.300 9.300 8.517 0.783 RESID 6 (K): N 127.520 127.520 129.417 -1.897 RESID 6 (K): HA 5.367 5.367 5.076 0.291 RESID 6 (K): C 177.140 177.140 176.684 0.456 RESID 6 (K): CA 54.520 54.520 55.067 -0.547 RESID 6 (K): CB 35.050 35.050 35.053 -0.003 RESID 6 (K): H 8.820 8.820 8.709 0.111 RESID 7 (T): N 115.400 115.400 117.177 -1.777 RESID 7 (T): HA 4.970 4.970 4.486 0.484 RESID 7 (T): C 176.910 176.910 176.252 0.658 RESID 7 (T): CA 60.470 60.470 61.169 -0.699 RESID 7 (T): CB 70.630 70.630 69.870 0.760 RESID 7 (T): H 8.730 8.730 8.334 0.396 RESID 8 (L): N 121.330 121.330 122.248 -0.918 RESID 8 (L): HA 4.310 4.310 4.129 0.181 RESID 8 (L): C 178.800 178.800 177.912 0.888 RESID 8 (L): CA 57.580 57.580 57.814 -0.234 RESID 8 (L): CB 41.970 41.970 41.844 0.126 RESID 8 (L): H 9.100 9.100 8.965 0.135 RESID 9 (T): N 105.590 105.590 107.153 -1.563 RESID 9 (T): HA 4.428 4.428 4.340 0.088 RESID 9 (T): C 175.520 175.520 175.160 0.360 RESID 9 (T): CA 61.400 61.400 62.351 -0.951 RESID 9 (T): CB 69.140 69.140 69.095 0.045 RESID 9 (T): H 7.630 7.630 8.023 -0.393 RESID 10 (G): N 108.890 108.890 111.194 -2.304 RESID 10 (G): C 174.070 174.070 173.432 0.638 RESID 10 (G): CA 45.460 45.460 45.178 0.282 RESID 10 (G): H 7.810 7.810 7.823 -0.013 RESID 11 (K): N 121.600 121.600 121.458 0.142 RESID 11 (K): HA 4.361 4.361 4.643 -0.282 RESID 11 (K): C 175.940 175.940 175.988 -0.048 RESID 11 (K): CA 56.280 56.280 54.187 2.093 RESID 11 (K): CB 33.200 33.200 33.285 -0.085 RESID 11 (K): H 7.280 7.280 8.329 -1.049 RESID 12 (T): N 120.440 120.440 121.898 -1.458 RESID 12 (T): HA 5.046 5.046 4.254 0.792 RESID 12 (T): C 174.320 174.320 174.284 0.036 RESID 12 (T): CA 62.390 62.390 63.093 -0.703 RESID 12 (T): CB 69.910 69.910 68.931 0.979 RESID 12 (T): H 8.650 8.650 8.648 0.002 RESID 13 (I): N 127.110 127.110 130.585 -3.475 RESID 13 (I): HA 4.544 4.544 4.051 0.493 RESID 13 (I): C 175.220 175.220 175.507 -0.287 RESID 13 (I): CA 59.980 59.980 61.582 -1.602 RESID 13 (I): CB 40.950 40.950 38.629 2.321 RESID 13 (I): H 9.450 9.450 8.534 0.916 RESID 14 (T): N 121.520 121.520 123.089 -1.569 RESID 14 (T): HA 4.964 4.964 4.175 0.789 RESID 14 (T): C 173.790 173.790 174.068 -0.278 RESID 14 (T): CA 61.940 61.940 63.126 -1.186 RESID 14 (T): CB 69.650 69.650 69.079 0.571 RESID 14 (T): H 8.710 8.710 8.439 0.271 RESID 15 (L): N 124.800 124.800 128.077 -3.277 RESID 15 (L): HA 4.780 4.780 4.575 0.205 RESID 15 (L): C 174.670 174.670 175.619 -0.949 RESID 15 (L): CA 52.830 52.830 53.576 -0.746 RESID 15 (L): CB 47.070 47.070 44.692 2.378 RESID 15 (L): H 8.710 8.710 8.778 -0.068 RESID 16 (E): N 122.160 122.160 123.229 -1.069 RESID 16 (E): HA 4.917 4.917 4.794 0.123 RESID 16 (E): C 175.860 175.860 176.122 -0.262 RESID 16 (E): CA 54.820 54.820 55.755 -0.936 RESID 16 (E): CB 29.450 29.450 29.984 -0.534 RESID 16 (E): H 8.140 8.140 8.676 -0.536 RESID 17 (V): N 117.210 117.210 119.973 -2.763 RESID 17 (V): HA 4.714 4.714 4.625 0.089 RESID 17 (V): C 174.160 174.160 174.091 0.069 RESID 17 (V): CA 58.430 58.430 59.508 -1.078 RESID 17 (V): CB 36.400 36.400 35.302 1.098 RESID 17 (V): H 8.900 8.900 8.906 -0.006 RESID 18 (E): N 118.990 118.990 117.396 1.594 RESID 18 (E): HA 5.079 5.079 4.884 0.195 RESID 18 (E): C 176.160 176.160 174.679 1.481 RESID 18 (E): CA 52.720 52.720 53.060 -0.340 RESID 18 (E): CB 30.310 30.310 32.081 -1.771 RESID 18 (E): H 8.640 8.640 8.365 0.275 RESID 19 (P): HA 4.141 4.141 4.409 -0.268 RESID 19 (P): C 175.310 175.310 177.618 -2.308 RESID 19 (P): CA 65.470 65.470 65.087 0.383 RESID 19 (P): CB 31.950 31.950 32.079 -0.129 RESID 20 (S): N 103.400 103.400 109.477 -6.077 RESID 20 (S): HA 4.370 4.370 4.270 0.100 RESID 20 (S): C 174.660 174.660 174.426 0.234 RESID 20 (S): CA 57.400 57.400 59.256 -1.856 RESID 20 (S): CB 63.370 63.370 62.862 0.508 RESID 20 (S): H 7.040 7.040 7.989 -0.949 RESID 21 (D): N 123.480 123.480 123.565 -0.085 RESID 21 (D): HA 4.695 4.695 4.803 -0.108 RESID 21 (D): C 176.360 176.360 175.450 0.910 RESID 21 (D): CA 55.700 55.700 54.096 1.604 RESID 21 (D): CB 40.800 40.800 42.675 -1.875 RESID 21 (D): H 8.030 8.030 7.828 0.202 RESID 22 (T): N 108.800 108.800 113.280 -4.480 RESID 22 (T): HA 4.920 4.920 4.824 0.096 RESID 22 (T): C 176.750 176.750 175.396 1.354 RESID 22 (T): CA 59.690 59.690 60.877 -1.187 RESID 22 (T): CB 71.200 71.200 70.876 0.324 RESID 22 (T): H 7.900 7.900 8.187 -0.287 RESID 23 (I): N 121.190 121.190 123.479 -2.289 RESID 23 (I): HA 3.657 3.657 3.678 -0.021 RESID 23 (I): C 179.040 179.040 177.362 1.678 RESID 23 (I): CA 62.260 62.260 65.345 -3.085 RESID 23 (I): CB 34.350 34.350 37.606 -3.256 RESID 23 (I): H 8.560 8.560 8.561 -0.001 RESID 24 (E): N 120.830 120.830 121.321 -0.491 RESID 24 (E): HA 3.917 3.917 3.781 0.136 RESID 24 (E): C 178.640 178.640 178.344 0.296 RESID 24 (E): CA 60.220 60.220 60.304 -0.084 RESID 24 (E): CB 28.280 28.280 29.390 -1.111 RESID 24 (E): H 9.760 9.760 8.447 1.313 RESID 25 (N): N 120.570 120.570 117.396 3.174 RESID 25 (N): HA 4.525 4.525 4.530 -0.005 RESID 25 (N): C 178.380 178.380 177.899 0.481 RESID 25 (N): CA 56.060 56.060 55.745 0.315 RESID 25 (N): CB 38.450 38.450 37.733 0.717 RESID 25 (N): H 7.920 7.920 8.256 -0.336 RESID 26 (V): N 121.710 121.710 120.346 1.364 RESID 26 (V): HA 3.397 3.397 3.554 -0.157 RESID 26 (V): C 177.950 177.950 178.058 -0.108 RESID 26 (V): CA 67.660 67.660 66.630 1.030 RESID 26 (V): CB 30.840 30.840 30.997 -0.157 RESID 26 (V): H 8.070 8.070 8.160 -0.090 RESID 27 (K): N 118.860 118.860 119.767 -0.907 RESID 27 (K): HA 4.580 4.580 4.136 0.444 RESID 27 (K): C 180.550 180.550 179.077 1.473 RESID 27 (K): CA 59.250 59.250 59.607 -0.357 RESID 27 (K): CB 33.730 33.730 32.164 1.566 RESID 27 (K): H 8.560 8.560 8.188 0.372 RESID 28 (A): N 123.440 123.440 122.230 1.210 RESID 28 (A): HA 4.160 4.160 3.889 0.271 RESID 28 (A): C 180.300 180.300 179.502 0.798 RESID 28 (A): CA 55.370 55.370 55.465 -0.096 RESID 28 (A): CB 17.710 17.710 18.246 -0.536 RESID 28 (A): H 8.060 8.060 8.300 -0.240 RESID 29 (K): N 119.940 119.940 118.517 1.423 RESID 29 (K): HA 4.207 4.207 3.937 0.270 RESID 29 (K): C 180.320 180.320 178.923 1.397 RESID 29 (K): CA 59.650 59.650 59.313 0.337 RESID 29 (K): CB 33.290 33.290 32.302 0.988 RESID 29 (K): H 7.850 7.850 7.416 0.434 RESID 30 (I): N 121.080 121.080 118.900 2.180 RESID 30 (I): HA 3.507 3.507 3.673 -0.166 RESID 30 (I): C 178.310 178.310 178.082 0.228 RESID 30 (I): CA 66.150 66.150 65.246 0.904 RESID 30 (I): CB 36.800 36.800 37.472 -0.672 RESID 30 (I): H 8.280 8.280 7.595 0.685 RESID 31 (Q): N 123.490 123.490 120.526 2.964 RESID 31 (Q): HA 3.829 3.829 3.938 -0.109 RESID 31 (Q): C 178.890 178.890 177.712 1.178 RESID 31 (Q): CA 60.000 60.000 59.192 0.808 RESID 31 (Q): CB 27.720 27.720 28.425 -0.705 RESID 31 (Q): H 8.580 8.580 8.277 0.303 RESID 32 (D): N 119.360 119.360 118.789 0.571 RESID 32 (D): HA 4.354 4.354 4.351 0.003 RESID 32 (D): C 177.250 177.250 177.992 -0.742 RESID 32 (D): CA 57.190 57.190 56.857 0.333 RESID 32 (D): CB 40.580 40.580 40.906 -0.326 RESID 32 (D): H 8.010 8.010 7.985 0.025 RESID 33 (K): N 115.130 115.130 117.146 -2.016 RESID 33 (K): HA 4.337 4.337 4.402 -0.065 RESID 33 (K): C 177.870 177.870 178.102 -0.232 RESID 33 (K): CA 58.050 58.050 57.388 0.662 RESID 33 (K): CB 34.170 34.170 33.603 0.567 RESID 33 (K): H 7.430 7.430 7.776 -0.346 RESID 34 (E): N 113.870 113.870 117.337 -3.467 RESID 34 (E): HA 4.625 4.625 4.379 0.246 RESID 34 (E): C 177.840 177.840 176.620 1.220 RESID 34 (E): CA 55.170 55.170 56.222 -1.052 RESID 34 (E): CB 32.660 32.660 30.293 2.367 RESID 34 (E): H 8.740 8.740 7.766 0.974 RESID 35 (G): N 108.650 108.650 108.504 0.146 RESID 35 (G): C 173.960 173.960 174.196 -0.236 RESID 35 (G): CA 46.080 46.080 45.604 0.476 RESID 35 (G): H 8.530 8.530 7.777 0.753 RESID 36 (I): N 119.880 119.880 120.200 -0.320 RESID 36 (I): HA 4.445 4.445 4.408 0.037 RESID 36 (I): C 173.590 173.590 173.703 -0.113 RESID 36 (I): CA 57.750 57.750 57.397 0.353 RESID 36 (I): CB 40.580 40.580 39.113 1.467 RESID 36 (I): H 6.150 6.150 7.632 -1.482 RESID 37 (P): HA 4.634 4.634 4.987 -0.353 RESID 37 (P): C 176.940 176.940 176.071 0.869 RESID 37 (P): CA 61.660 61.660 61.088 0.572 RESID 37 (P): CB 31.850 31.850 31.195 0.655 RESID 38 (P): HA 4.117 4.117 4.249 -0.132 RESID 38 (P): C 178.320 178.320 178.523 -0.203 RESID 38 (P): CA 66.260 66.260 65.646 0.614 RESID 38 (P): CB 32.890 32.890 31.921 0.969 RESID 39 (D): N 113.380 113.380 118.328 -4.948 RESID 39 (D): HA 4.430 4.430 4.221 0.209 RESID 39 (D): C 177.090 177.090 178.024 -0.934 RESID 39 (D): CA 55.640 55.640 57.522 -1.882 RESID 39 (D): CB 39.540 39.540 40.418 -0.878 RESID 39 (D): H 8.550 8.550 8.560 -0.010 RESID 40 (Q): N 116.780 116.780 118.590 -1.810 RESID 40 (Q): HA 4.464 4.464 4.062 0.402 RESID 40 (Q): C 175.380 175.380 176.233 -0.853 RESID 40 (Q): CA 55.640 55.640 57.658 -2.018 RESID 40 (Q): CB 30.140 30.140 29.315 0.825 RESID 40 (Q): H 7.820 7.820 8.194 -0.374 RESID 41 (Q): N 117.720 117.720 119.208 -1.488 RESID 41 (Q): HA 4.244 4.244 4.629 -0.385 RESID 41 (Q): C 176.300 176.300 175.130 1.170 RESID 41 (Q): CA 56.470 56.470 56.127 0.343 RESID 41 (Q): CB 31.650 31.650 29.303 2.347 RESID 41 (Q): H 7.480 7.480 7.438 0.042 RESID 42 (R): N 122.680 122.680 124.465 -1.785 RESID 42 (R): HA 4.500 4.500 4.566 -0.066 RESID 42 (R): C 174.050 174.050 174.156 -0.106 RESID 42 (R): CA 55.050 55.050 55.003 0.047 RESID 42 (R): CB 31.750 31.750 33.015 -1.265 RESID 42 (R): H 8.530 8.530 8.651 -0.121 RESID 43 (L): N 124.040 124.040 125.263 -1.223 RESID 43 (L): C 175.290 175.290 175.320 -0.030 RESID 43 (L): CA 52.980 52.980 53.760 -0.780 RESID 43 (L): CB 45.790 45.790 45.641 0.149 RESID 43 (L): H 8.820 8.820 8.749 0.071 RESID 44 (I): N 121.920 121.920 120.481 1.439 RESID 44 (I): HA 4.992 4.992 5.209 -0.217 RESID 44 (I): C 176.060 176.060 174.539 1.521 RESID 44 (I): CA 58.980 58.980 60.059 -1.079 RESID 44 (I): CB 41.420 41.420 41.824 -0.404 RESID 44 (I): H 9.030 9.030 8.370 0.660 RESID 45 (F): N 125.390 125.390 126.398 -1.008 RESID 45 (F): HA 5.045 5.045 5.110 -0.065 RESID 45 (F): C 174.470 174.470 174.496 -0.026 RESID 45 (F): CA 57.020 57.020 56.486 0.534 RESID 45 (F): CB 43.760 43.760 43.383 0.376 RESID 45 (F): H 8.830 8.830 9.279 -0.449 RESID 46 (A): N 132.200 132.200 129.547 2.653 RESID 46 (A): HA 3.690 3.690 3.654 0.036 RESID 46 (A): C 177.290 177.290 177.524 -0.234 RESID 46 (A): CA 52.540 52.540 52.901 -0.361 RESID 46 (A): CB 16.570 16.570 16.232 0.338 RESID 46 (A): H 8.810 8.810 9.015 -0.205 RESID 47 (G): N 102.340 102.340 103.589 -1.249 RESID 47 (G): C 173.810 173.810 174.407 -0.597 RESID 47 (G): CA 45.350 45.350 44.819 0.531 RESID 47 (G): H 8.130 8.130 8.381 -0.251 RESID 48 (K): N 121.570 121.570 122.617 -1.047 RESID 48 (K): HA 4.622 4.622 4.645 -0.023 RESID 48 (K): C 174.700 174.700 175.699 -0.999 RESID 48 (K): CA 54.550 54.550 54.771 -0.221 RESID 48 (K): CB 34.530 34.530 33.859 0.671 RESID 48 (K): H 7.980 7.980 8.100 -0.120 RESID 49 (Q): N 122.410 122.410 125.436 -3.026 RESID 49 (Q): HA 4.560 4.560 4.173 0.387 RESID 49 (Q): C 175.670 175.670 175.150 0.520 RESID 49 (Q): CA 55.740 55.740 57.073 -1.333 RESID 49 (Q): CB 29.000 29.000 29.111 -0.111 RESID 49 (Q): H 8.600 8.600 8.713 -0.113 RESID 50 (L): N 125.520 125.520 127.319 -1.799 RESID 50 (L): HA 4.090 4.090 4.093 -0.003 RESID 50 (L): C 176.660 176.660 175.531 1.129 RESID 50 (L): CA 54.240 54.240 53.658 0.582 RESID 50 (L): CB 41.570 41.570 43.559 -1.990 RESID 50 (L): H 8.530 8.530 8.979 -0.449 RESID 51 (E): N 122.940 122.940 119.681 3.259 RESID 51 (E): HA 4.488 4.488 4.421 0.067 RESID 51 (E): C 175.870 175.870 175.722 0.148 RESID 51 (E): CA 55.960 55.960 54.964 0.996 RESID 51 (E): CB 31.570 31.570 32.207 -0.637 RESID 51 (E): H 8.400 8.400 8.138 0.262 RESID 52 (D): N 120.030 120.030 124.277 -4.247 RESID 52 (D): HA 4.359 4.359 4.380 -0.021 RESID 52 (D): C 177.330 177.330 177.213 0.117 RESID 52 (D): CA 56.960 56.960 57.690 -0.730 RESID 52 (D): CB 40.850 40.850 40.838 0.012 RESID 52 (D): H 8.160 8.160 8.757 -0.597 RESID 53 (G): N 106.660 106.660 104.383 2.277 RESID 53 (G): C 174.870 174.870 174.007 0.863 RESID 53 (G): CA 45.170 45.170 44.492 0.678 RESID 53 (G): H 9.390 9.390 8.203 1.187 RESID 54 (R): N 119.050 119.050 121.447 -2.397 RESID 54 (R): HA 4.695 4.695 4.800 -0.104 RESID 54 (R): C 175.350 175.350 175.540 -0.190 RESID 54 (R): CA 54.390 54.390 53.779 0.611 RESID 54 (R): CB 32.650 32.650 32.350 0.300 RESID 54 (R): H 7.460 7.460 7.622 -0.162 RESID 55 (T): N 108.400 108.400 111.356 -2.956 RESID 55 (T): HA 5.240 5.240 5.062 0.178 RESID 55 (T): C 176.560 176.560 175.758 0.802 RESID 55 (T): CA 59.690 59.690 59.743 -0.053 RESID 55 (T): CB 72.260 72.260 72.085 0.175 RESID 55 (T): H 8.730 8.730 9.020 -0.290 RESID 56 (L): N 117.920 117.920 120.490 -2.570 RESID 56 (L): HA 4.060 4.060 4.050 0.010 RESID 56 (L): C 180.810 180.810 178.898 1.912 RESID 56 (L): CA 58.710 58.710 57.977 0.733 RESID 56 (L): CB 40.370 40.370 41.593 -1.223 RESID 56 (L): H 8.140 8.140 8.403 -0.263 RESID 57 (S): N 113.330 113.330 114.848 -1.518 RESID 57 (S): HA 4.370 4.370 4.143 0.227 RESID 57 (S): C 178.310 178.310 176.562 1.748 RESID 57 (S): CA 61.080 61.080 61.586 -0.505 RESID 57 (S): CB 62.530 62.530 62.013 0.517 RESID 57 (S): H 8.470 8.470 8.487 -0.017 RESID 58 (D): N 124.190 124.190 123.156 1.034 RESID 58 (D): HA 4.296 4.296 4.439 -0.143 RESID 58 (D): C 177.400 177.400 177.718 -0.318 RESID 58 (D): CA 57.180 57.180 57.106 0.074 RESID 58 (D): CB 40.100 40.100 41.026 -0.926 RESID 58 (D): H 7.930 7.930 7.599 0.331 RESID 59 (Y): N 115.510 115.510 116.977 -1.467 RESID 59 (Y): HA 4.670 4.670 4.616 0.054 RESID 59 (Y): C 174.700 174.700 174.777 -0.077 RESID 59 (Y): CA 58.250 58.250 58.428 -0.178 RESID 59 (Y): CB 40.070 40.070 39.043 1.027 RESID 59 (Y): H 7.250 7.250 7.691 -0.441 RESID 60 (N): N 115.900 115.900 114.492 1.408 RESID 60 (N): HA 4.355 4.355 4.446 -0.091 RESID 60 (N): C 174.340 174.340 174.205 0.135 RESID 60 (N): CA 54.120 54.120 53.778 0.342 RESID 60 (N): CB 37.410 37.410 37.157 0.252 RESID 60 (N): H 8.150 8.150 7.556 0.594 RESID 61 (I): N 118.600 118.600 120.822 -2.222 RESID 61 (I): HA 3.393 3.393 3.507 -0.114 RESID 61 (I): C 174.610 174.610 175.404 -0.794 RESID 61 (I): CA 62.420 62.420 61.525 0.895 RESID 61 (I): CB 36.740 36.740 37.050 -0.310 RESID 61 (I): H 7.250 7.250 8.354 -1.104 RESID 62 (Q): N 124.740 124.740 126.916 -2.176 RESID 62 (Q): HA 4.506 4.506 4.678 -0.172 RESID 62 (Q): C 175.970 175.970 175.454 0.516 RESID 62 (Q): CA 53.660 53.660 53.001 0.659 RESID 62 (Q): CB 31.650 31.650 30.842 0.808 RESID 62 (Q): H 7.610 7.610 8.332 -0.722 RESID 63 (K): N 120.300 120.300 120.499 -0.199 RESID 63 (K): HA 4.001 4.001 3.905 0.096 RESID 63 (K): C 175.810 175.810 176.347 -0.537 RESID 63 (K): CA 57.790 57.790 58.450 -0.660 RESID 63 (K): CB 32.650 32.650 31.235 1.415 RESID 63 (K): H 8.490 8.490 8.723 -0.233 RESID 64 (E): N 113.950 113.950 116.841 -2.891 RESID 64 (E): HA 3.465 3.465 4.222 -0.757 RESID 64 (E): C 175.250 175.250 176.067 -0.817 RESID 64 (E): CA 57.890 57.890 57.845 0.045 RESID 64 (E): CB 25.900 25.900 27.278 -1.378 RESID 64 (E): H 9.280 9.280 8.619 0.661 RESID 65 (S): N 114.730 114.730 116.077 -1.347 RESID 65 (S): HA 4.640 4.640 4.516 0.124 RESID 65 (S): C 172.160 172.160 174.695 -2.535 RESID 65 (S): CA 60.890 60.890 59.929 0.961 RESID 65 (S): CB 64.910 64.910 63.681 1.229 RESID 65 (S): H 7.670 7.670 8.213 -0.543 RESID 66 (T): N 117.110 117.110 122.218 -5.108 RESID 66 (T): HA 5.270 5.270 4.872 0.398 RESID 66 (T): C 173.950 173.950 174.479 -0.529 RESID 66 (T): CA 62.340 62.340 63.318 -0.978 RESID 66 (T): CB 70.080 70.080 69.624 0.456 RESID 66 (T): H 8.730 8.730 8.466 0.264 RESID 67 (L): N 127.110 127.110 126.610 0.500 RESID 67 (L): HA 5.060 5.060 4.744 0.317 RESID 67 (L): C 175.770 175.770 175.563 0.207 RESID 67 (L): CA 53.900 53.900 53.625 0.275 RESID 67 (L): CB 44.260 44.260 45.126 -0.866 RESID 67 (L): H 9.410 9.410 8.687 0.723 RESID 68 (H): N 118.380 118.380 118.928 -0.548 RESID 68 (H): HA 5.240 5.240 5.041 0.199 RESID 68 (H): C 173.150 173.150 175.321 -2.171 RESID 68 (H): CA 55.000 55.000 54.343 0.658 RESID 68 (H): CB 30.530 30.530 29.071 1.459 RESID 68 (H): H 9.230 9.230 8.624 0.606 RESID 69 (L): N 124.460 124.460 128.299 -3.839 RESID 69 (L): HA 5.190 5.190 4.800 0.390 RESID 69 (L): C 175.270 175.270 175.205 0.065 RESID 69 (L): CA 53.890 53.890 55.983 -2.094 RESID 69 (L): CB 44.380 44.380 42.206 2.174 RESID 69 (L): H 8.340 8.340 7.828 0.512 RESID 70 (V): N 126.940 126.940 122.469 4.471 RESID 70 (V): HA 4.350 4.350 4.638 -0.288 RESID 70 (V): C 174.000 174.000 174.074 -0.074 RESID 70 (V): CA 60.800 60.800 59.492 1.308 RESID 70 (V): CB 34.910 34.910 35.719 -0.809 RESID 70 (V): H 9.200 9.200 8.971 0.229 RESID 71 (L): N 123.130 123.130 120.858 2.272 RESID 71 (L): HA 5.060 5.060 5.017 0.043 RESID 71 (L): C 177.830 177.830 176.849 0.981 RESID 71 (L): CA 53.940 53.940 53.730 0.210 RESID 71 (L): CB 42.850 42.850 43.706 -0.856 RESID 71 (L): H 8.120 8.120 8.370 -0.250 RESID 72 (R): N 123.490 123.490 124.478 -0.988 RESID 72 (R): HA 4.301 4.301 4.526 -0.225 RESID 72 (R): C 175.350 175.350 176.014 -0.664 RESID 72 (R): CA 55.610 55.610 56.016 -0.406 RESID 72 (R): CB 31.350 31.350 29.048 2.302 RESID 72 (R): H 8.580 8.580 8.928 -0.348 N HA C CA CB H RESID 3 (I): -2.913 -0.330 -0.954 0.453 0.397 -0.322 RESID 4 (F): -2.797 0.483 -0.213 -1.046 1.259 0.191 RESID 5 (V): -4.226 0.448 0.244 -1.306 1.965 0.783 RESID 6 (K): -1.897 0.291 0.456 -0.547 -0.003 0.111 RESID 7 (T): -1.777 0.484 0.658 -0.699 0.760 0.396 RESID 8 (L): -0.918 0.181 0.888 -0.234 0.126 0.135 RESID 9 (T): -1.563 0.088 0.360 -0.951 0.045 -0.393 RESID 10 (G): -2.304 ----- 0.638 0.282 ----- -0.013 RESID 11 (K): 0.142 -0.282 -0.048 2.093 -0.085 -1.049 RESID 12 (T): -1.458 0.792 0.036 -0.703 0.979 0.002 RESID 13 (I): -3.475 0.493 -0.287 -1.602 2.321 0.916 RESID 14 (T): -1.569 0.789 -0.278 -1.186 0.571 0.271 RESID 15 (L): -3.277 0.205 -0.949 -0.746 2.378 -0.068 RESID 16 (E): -1.069 0.123 -0.262 -0.936 -0.534 -0.536 RESID 17 (V): -2.763 0.089 0.069 -1.078 1.098 -0.006 RESID 18 (E): 1.594 0.195 1.481 -0.340 -1.771 0.275 RESID 19 (P): ----- -0.268 -2.308 0.383 -0.129 ----- RESID 20 (S): -6.077 0.100 0.234 -1.856 0.508 -0.949 RESID 21 (D): -0.085 -0.108 0.910 1.604 -1.875 0.202 RESID 22 (T): -4.480 0.096 1.354 -1.187 0.324 -0.287 RESID 23 (I): -2.289 -0.021 1.678 -3.085 -3.256 -0.001 RESID 24 (E): -0.491 0.136 0.296 -0.084 -1.111 1.313 RESID 25 (N): 3.174 -0.005 0.481 0.315 0.717 -0.336 RESID 26 (V): 1.364 -0.157 -0.108 1.030 -0.157 -0.090 RESID 27 (K): -0.907 0.444 1.473 -0.357 1.566 0.372 RESID 28 (A): 1.210 0.271 0.798 -0.096 -0.536 -0.240 RESID 29 (K): 1.423 0.270 1.397 0.337 0.988 0.434 RESID 30 (I): 2.180 -0.166 0.228 0.904 -0.672 0.685 RESID 31 (Q): 2.964 -0.109 1.178 0.808 -0.705 0.303 RESID 32 (D): 0.571 0.003 -0.742 0.333 -0.326 0.025 RESID 33 (K): -2.016 -0.065 -0.232 0.662 0.567 -0.346 RESID 34 (E): -3.467 0.246 1.220 -1.052 2.367 0.974 RESID 35 (G): 0.146 ----- -0.236 0.476 ----- 0.753 RESID 36 (I): -0.320 0.037 -0.113 0.353 1.467 -1.482 RESID 37 (P): ----- -0.353 0.869 0.572 0.655 ----- RESID 38 (P): ----- -0.132 -0.203 0.614 0.969 ----- RESID 39 (D): -4.948 0.209 -0.934 -1.882 -0.878 -0.010 RESID 40 (Q): -1.810 0.402 -0.853 -2.018 0.825 -0.374 RESID 41 (Q): -1.488 -0.385 1.170 0.343 2.347 0.042 RESID 42 (R): -1.785 -0.066 -0.106 0.047 -1.265 -0.121 RESID 43 (L): -1.223 ----- -0.030 -0.780 0.149 0.071 RESID 44 (I): 1.439 -0.217 1.521 -1.079 -0.404 0.660 RESID 45 (F): -1.008 -0.065 -0.026 0.534 0.376 -0.449 RESID 46 (A): 2.653 0.036 -0.234 -0.361 0.338 -0.205 RESID 47 (G): -1.249 ----- -0.597 0.531 ----- -0.251 RESID 48 (K): -1.047 -0.023 -0.999 -0.221 0.671 -0.120 RESID 49 (Q): -3.026 0.387 0.520 -1.333 -0.111 -0.113 RESID 50 (L): -1.799 -0.003 1.129 0.582 -1.990 -0.449 RESID 51 (E): 3.259 0.067 0.148 0.996 -0.637 0.262 RESID 52 (D): -4.247 -0.021 0.117 -0.730 0.012 -0.597 RESID 53 (G): 2.277 ----- 0.863 0.678 ----- 1.187 RESID 54 (R): -2.397 -0.104 -0.190 0.611 0.300 -0.162 RESID 55 (T): -2.956 0.178 0.802 -0.053 0.175 -0.290 RESID 56 (L): -2.570 0.010 1.912 0.733 -1.223 -0.263 RESID 57 (S): -1.518 0.227 1.748 -0.505 0.517 -0.017 RESID 58 (D): 1.034 -0.143 -0.318 0.074 -0.926 0.331 RESID 59 (Y): -1.467 0.054 -0.077 -0.178 1.027 -0.441 RESID 60 (N): 1.408 -0.091 0.135 0.342 0.252 0.594 RESID 61 (I): -2.222 -0.114 -0.794 0.895 -0.310 -1.104 RESID 62 (Q): -2.176 -0.172 0.516 0.659 0.808 -0.722 RESID 63 (K): -0.199 0.096 -0.537 -0.660 1.415 -0.233 RESID 64 (E): -2.891 -0.757 -0.817 0.045 -1.378 0.661 RESID 65 (S): -1.347 0.124 -2.535 0.961 1.229 -0.543 RESID 66 (T): -5.108 0.398 -0.529 -0.978 0.456 0.264 RESID 67 (L): 0.500 0.317 0.207 0.275 -0.866 0.723 RESID 68 (H): -0.548 0.199 -2.171 0.658 1.459 0.606 RESID 69 (L): -3.839 0.390 0.065 -2.094 2.174 0.512 RESID 70 (V): 4.471 -0.288 -0.074 1.308 -0.809 0.229 RESID 71 (L): 2.272 0.043 0.981 0.210 -0.856 -0.250 RESID 72 (R): -0.988 -0.225 -0.664 -0.406 2.302 -0.348 DATA CS_STAT_INFO N RMS: 2.452 ppm Count: 68 Average Difference: 1.036 +/- 2.239 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 74 Average Difference: -0.090 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.919 ppm Count: 71 Average Difference: -0.152 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 71 Average Difference: 0.144 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 67 Average Difference: -0.251 +/- 1.157 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 68 Average Difference: -0.024 +/- 0.535 ppm ############################################################################ For conformer 57: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 118.299 4.921 RESID 2 (Q): HA 5.249 5.249 5.034 0.215 RESID 2 (Q): C 175.920 175.920 174.678 1.242 RESID 2 (Q): CA 55.080 55.080 54.553 0.527 RESID 2 (Q): CB 30.760 30.760 32.429 -1.669 RESID 2 (Q): H 8.900 8.900 8.137 0.763 RESID 3 (I): N 115.340 115.340 117.373 -2.033 RESID 3 (I): HA 4.213 4.213 4.139 0.074 RESID 3 (I): C 172.450 172.450 173.613 -1.163 RESID 3 (I): CA 59.570 59.570 59.637 -0.067 RESID 3 (I): CB 42.210 42.210 39.969 2.240 RESID 3 (I): H 8.320 8.320 7.761 0.559 RESID 4 (F): N 118.110 118.110 119.347 -1.237 RESID 4 (F): HA 5.630 5.630 5.117 0.513 RESID 4 (F): C 175.320 175.320 175.390 -0.070 RESID 4 (F): CA 55.210 55.210 55.849 -0.639 RESID 4 (F): CB 41.480 41.480 41.694 -0.214 RESID 4 (F): H 8.610 8.610 7.590 1.020 RESID 5 (V): N 121.000 121.000 119.887 1.113 RESID 5 (V): HA 4.725 4.725 4.947 -0.222 RESID 5 (V): C 174.870 174.870 174.956 -0.086 RESID 5 (V): CA 60.620 60.620 61.046 -0.426 RESID 5 (V): CB 34.230 34.230 35.767 -1.538 RESID 5 (V): H 9.300 9.300 8.435 0.865 RESID 6 (K): N 127.520 127.520 127.500 0.020 RESID 6 (K): HA 5.367 5.367 5.057 0.310 RESID 6 (K): C 177.140 177.140 176.707 0.433 RESID 6 (K): CA 54.520 54.520 55.386 -0.866 RESID 6 (K): CB 35.050 35.050 33.948 1.102 RESID 6 (K): H 8.820 8.820 8.768 0.052 RESID 7 (T): N 115.400 115.400 117.558 -2.158 RESID 7 (T): HA 4.970 4.970 4.567 0.403 RESID 7 (T): C 176.910 176.910 176.044 0.866 RESID 7 (T): CA 60.470 60.470 60.498 -0.028 RESID 7 (T): CB 70.630 70.630 70.059 0.571 RESID 7 (T): H 8.730 8.730 8.894 -0.164 RESID 8 (L): N 121.330 121.330 120.077 1.253 RESID 8 (L): HA 4.310 4.310 4.491 -0.181 RESID 8 (L): C 178.800 178.800 177.220 1.580 RESID 8 (L): CA 57.580 57.580 56.655 0.925 RESID 8 (L): CB 41.970 41.970 42.637 -0.667 RESID 8 (L): H 9.100 9.100 8.525 0.575 RESID 9 (T): N 105.590 105.590 110.430 -4.840 RESID 9 (T): HA 4.428 4.428 4.416 0.012 RESID 9 (T): C 175.520 175.520 175.378 0.142 RESID 9 (T): CA 61.400 61.400 61.672 -0.272 RESID 9 (T): CB 69.140 69.140 69.173 -0.033 RESID 9 (T): H 7.630 7.630 7.641 -0.011 RESID 10 (G): N 108.890 108.890 111.768 -2.878 RESID 10 (G): C 174.070 174.070 173.689 0.381 RESID 10 (G): CA 45.460 45.460 45.403 0.057 RESID 10 (G): H 7.810 7.810 8.766 -0.956 RESID 11 (K): N 121.600 121.600 119.964 1.636 RESID 11 (K): HA 4.361 4.361 4.728 -0.367 RESID 11 (K): C 175.940 175.940 175.210 0.730 RESID 11 (K): CA 56.280 56.280 54.615 1.665 RESID 11 (K): CB 33.200 33.200 34.312 -1.113 RESID 11 (K): H 7.280 7.280 7.717 -0.437 RESID 12 (T): N 120.440 120.440 120.229 0.211 RESID 12 (T): HA 5.046 5.046 4.822 0.224 RESID 12 (T): C 174.320 174.320 174.738 -0.418 RESID 12 (T): CA 62.390 62.390 62.506 -0.116 RESID 12 (T): CB 69.910 69.910 68.710 1.200 RESID 12 (T): H 8.650 8.650 8.501 0.149 RESID 13 (I): N 127.110 127.110 125.374 1.736 RESID 13 (I): HA 4.544 4.544 4.670 -0.126 RESID 13 (I): C 175.220 175.220 175.173 0.047 RESID 13 (I): CA 59.980 59.980 59.639 0.341 RESID 13 (I): CB 40.950 40.950 40.596 0.354 RESID 13 (I): H 9.450 9.450 8.800 0.650 RESID 14 (T): N 121.520 121.520 122.626 -1.106 RESID 14 (T): HA 4.964 4.964 4.640 0.324 RESID 14 (T): C 173.790 173.790 174.291 -0.501 RESID 14 (T): CA 61.940 61.940 63.059 -1.119 RESID 14 (T): CB 69.650 69.650 69.053 0.597 RESID 14 (T): H 8.710 8.710 8.497 0.213 RESID 15 (L): N 124.800 124.800 127.186 -2.386 RESID 15 (L): HA 4.780 4.780 4.661 0.119 RESID 15 (L): C 174.670 174.670 176.048 -1.378 RESID 15 (L): CA 52.830 52.830 53.513 -0.683 RESID 15 (L): CB 47.070 47.070 43.034 4.036 RESID 15 (L): H 8.710 8.710 8.188 0.522 RESID 16 (E): N 122.160 122.160 122.480 -0.320 RESID 16 (E): HA 4.917 4.917 5.018 -0.101 RESID 16 (E): C 175.860 175.860 175.646 0.214 RESID 16 (E): CA 54.820 54.820 54.815 0.005 RESID 16 (E): CB 29.450 29.450 30.149 -0.699 RESID 16 (E): H 8.140 8.140 8.636 -0.496 RESID 17 (V): N 117.210 117.210 117.974 -0.764 RESID 17 (V): HA 4.714 4.714 5.059 -0.345 RESID 17 (V): C 174.160 174.160 174.264 -0.104 RESID 17 (V): CA 58.430 58.430 59.977 -1.547 RESID 17 (V): CB 36.400 36.400 35.679 0.721 RESID 17 (V): H 8.900 8.900 8.501 0.399 RESID 18 (E): N 118.990 118.990 122.107 -3.117 RESID 18 (E): HA 5.079 5.079 4.902 0.177 RESID 18 (E): C 176.160 176.160 175.231 0.929 RESID 18 (E): CA 52.720 52.720 53.259 -0.539 RESID 18 (E): CB 30.310 30.310 31.704 -1.395 RESID 18 (E): H 8.640 8.640 9.605 -0.965 RESID 19 (P): HA 4.141 4.141 4.177 -0.036 RESID 19 (P): C 175.310 175.310 178.036 -2.726 RESID 19 (P): CA 65.470 65.470 65.955 -0.485 RESID 19 (P): CB 31.950 31.950 32.002 -0.051 RESID 20 (S): N 103.400 103.400 108.478 -5.078 RESID 20 (S): HA 4.370 4.370 4.332 0.038 RESID 20 (S): C 174.660 174.660 174.512 0.148 RESID 20 (S): CA 57.400 57.400 59.040 -1.640 RESID 20 (S): CB 63.370 63.370 63.026 0.344 RESID 20 (S): H 7.040 7.040 7.957 -0.917 RESID 21 (D): N 123.480 123.480 125.134 -1.654 RESID 21 (D): HA 4.695 4.695 4.494 0.201 RESID 21 (D): C 176.360 176.360 176.316 0.044 RESID 21 (D): CA 55.700 55.700 56.177 -0.477 RESID 21 (D): CB 40.800 40.800 41.470 -0.670 RESID 21 (D): H 8.030 8.030 8.154 -0.124 RESID 22 (T): N 108.800 108.800 114.081 -5.281 RESID 22 (T): HA 4.920 4.920 4.597 0.323 RESID 22 (T): C 176.750 176.750 176.287 0.463 RESID 22 (T): CA 59.690 59.690 61.831 -2.141 RESID 22 (T): CB 71.200 71.200 70.614 0.586 RESID 22 (T): H 7.900 7.900 8.050 -0.150 RESID 23 (I): N 121.190 121.190 121.909 -0.719 RESID 23 (I): HA 3.657 3.657 3.721 -0.064 RESID 23 (I): C 179.040 179.040 177.791 1.249 RESID 23 (I): CA 62.260 62.260 64.102 -1.841 RESID 23 (I): CB 34.350 34.350 36.742 -2.392 RESID 23 (I): H 8.560 8.560 9.195 -0.635 RESID 24 (E): N 120.830 120.830 119.090 1.740 RESID 24 (E): HA 3.917 3.917 4.124 -0.207 RESID 24 (E): C 178.640 178.640 179.007 -0.367 RESID 24 (E): CA 60.220 60.220 59.094 1.126 RESID 24 (E): CB 28.280 28.280 29.158 -0.878 RESID 24 (E): H 9.760 9.760 8.159 1.601 RESID 25 (N): N 120.570 120.570 119.835 0.735 RESID 25 (N): HA 4.525 4.525 4.519 0.006 RESID 25 (N): C 178.380 178.380 177.801 0.579 RESID 25 (N): CA 56.060 56.060 56.494 -0.434 RESID 25 (N): CB 38.450 38.450 38.475 -0.025 RESID 25 (N): H 7.920 7.920 7.717 0.203 RESID 26 (V): N 121.710 121.710 121.599 0.111 RESID 26 (V): HA 3.397 3.397 3.631 -0.234 RESID 26 (V): C 177.950 177.950 177.440 0.510 RESID 26 (V): CA 67.660 67.660 66.336 1.324 RESID 26 (V): CB 30.840 30.840 31.364 -0.524 RESID 26 (V): H 8.070 8.070 7.946 0.124 RESID 27 (K): N 118.860 118.860 118.937 -0.077 RESID 27 (K): HA 4.580 4.580 4.014 0.566 RESID 27 (K): C 180.550 180.550 178.761 1.789 RESID 27 (K): CA 59.250 59.250 59.584 -0.334 RESID 27 (K): CB 33.730 33.730 31.988 1.742 RESID 27 (K): H 8.560 8.560 8.317 0.243 RESID 28 (A): N 123.440 123.440 122.020 1.420 RESID 28 (A): HA 4.160 4.160 4.139 0.021 RESID 28 (A): C 180.300 180.300 179.492 0.808 RESID 28 (A): CA 55.370 55.370 54.988 0.382 RESID 28 (A): CB 17.710 17.710 18.225 -0.515 RESID 28 (A): H 8.060 8.060 7.846 0.214 RESID 29 (K): N 119.940 119.940 119.757 0.183 RESID 29 (K): HA 4.207 4.207 3.976 0.231 RESID 29 (K): C 180.320 180.320 179.333 0.987 RESID 29 (K): CA 59.650 59.650 59.682 -0.032 RESID 29 (K): CB 33.290 33.290 32.332 0.958 RESID 29 (K): H 7.850 7.850 7.598 0.252 RESID 30 (I): N 121.080 121.080 120.166 0.914 RESID 30 (I): HA 3.507 3.507 3.569 -0.062 RESID 30 (I): C 178.310 178.310 177.461 0.849 RESID 30 (I): CA 66.150 66.150 65.562 0.588 RESID 30 (I): CB 36.800 36.800 37.538 -0.738 RESID 30 (I): H 8.280 8.280 8.010 0.270 RESID 31 (Q): N 123.490 123.490 119.310 4.180 RESID 31 (Q): HA 3.829 3.829 3.988 -0.159 RESID 31 (Q): C 178.890 178.890 178.000 0.890 RESID 31 (Q): CA 60.000 60.000 58.977 1.024 RESID 31 (Q): CB 27.720 27.720 28.195 -0.475 RESID 31 (Q): H 8.580 8.580 8.002 0.578 RESID 32 (D): N 119.360 119.360 119.243 0.117 RESID 32 (D): HA 4.354 4.354 4.443 -0.089 RESID 32 (D): C 177.250 177.250 177.676 -0.426 RESID 32 (D): CA 57.190 57.190 56.787 0.403 RESID 32 (D): CB 40.580 40.580 40.967 -0.387 RESID 32 (D): H 8.010 8.010 8.050 -0.040 RESID 33 (K): N 115.130 115.130 117.197 -2.067 RESID 33 (K): HA 4.337 4.337 4.412 -0.075 RESID 33 (K): C 177.870 177.870 177.455 0.415 RESID 33 (K): CA 58.050 58.050 57.933 0.117 RESID 33 (K): CB 34.170 34.170 33.722 0.448 RESID 33 (K): H 7.430 7.430 7.269 0.161 RESID 34 (E): N 113.870 113.870 115.010 -1.140 RESID 34 (E): HA 4.625 4.625 4.504 0.121 RESID 34 (E): C 177.840 177.840 176.507 1.333 RESID 34 (E): CA 55.170 55.170 55.844 -0.674 RESID 34 (E): CB 32.660 32.660 32.563 0.097 RESID 34 (E): H 8.740 8.740 8.387 0.353 RESID 35 (G): N 108.650 108.650 109.365 -0.715 RESID 35 (G): C 173.960 173.960 174.661 -0.701 RESID 35 (G): CA 46.080 46.080 46.147 -0.067 RESID 35 (G): H 8.530 8.530 7.762 0.768 RESID 36 (I): N 119.880 119.880 120.470 -0.590 RESID 36 (I): HA 4.445 4.445 4.266 0.179 RESID 36 (I): C 173.590 173.590 173.803 -0.213 RESID 36 (I): CA 57.750 57.750 58.126 -0.376 RESID 36 (I): CB 40.580 40.580 37.792 2.788 RESID 36 (I): H 6.150 6.150 7.676 -1.526 RESID 37 (P): HA 4.634 4.634 4.755 -0.121 RESID 37 (P): C 176.940 176.940 176.175 0.765 RESID 37 (P): CA 61.660 61.660 61.452 0.208 RESID 37 (P): CB 31.850 31.850 31.468 0.382 RESID 38 (P): HA 4.117 4.117 4.226 -0.109 RESID 38 (P): C 178.320 178.320 178.494 -0.174 RESID 38 (P): CA 66.260 66.260 65.624 0.636 RESID 38 (P): CB 32.890 32.890 31.951 0.939 RESID 39 (D): N 113.380 113.380 116.616 -3.236 RESID 39 (D): HA 4.430 4.430 4.325 0.105 RESID 39 (D): C 177.090 177.090 177.081 0.009 RESID 39 (D): CA 55.640 55.640 56.300 -0.660 RESID 39 (D): CB 39.540 39.540 40.323 -0.783 RESID 39 (D): H 8.550 8.550 8.747 -0.197 RESID 40 (Q): N 116.780 116.780 116.375 0.405 RESID 40 (Q): HA 4.464 4.464 4.308 0.156 RESID 40 (Q): C 175.380 175.380 176.019 -0.639 RESID 40 (Q): CA 55.640 55.640 56.511 -0.871 RESID 40 (Q): CB 30.140 30.140 29.634 0.506 RESID 40 (Q): H 7.820 7.820 7.891 -0.071 RESID 41 (Q): N 117.720 117.720 118.798 -1.078 RESID 41 (Q): HA 4.244 4.244 4.548 -0.304 RESID 41 (Q): C 176.300 176.300 174.541 1.759 RESID 41 (Q): CA 56.470 56.470 55.602 0.868 RESID 41 (Q): CB 31.650 31.650 30.431 1.219 RESID 41 (Q): H 7.480 7.480 7.777 -0.297 RESID 42 (R): N 122.680 122.680 120.638 2.042 RESID 42 (R): HA 4.500 4.500 4.796 -0.296 RESID 42 (R): C 174.050 174.050 173.912 0.138 RESID 42 (R): CA 55.050 55.050 53.904 1.146 RESID 42 (R): CB 31.750 31.750 33.624 -1.875 RESID 42 (R): H 8.530 8.530 8.079 0.451 RESID 43 (L): N 124.040 124.040 124.180 -0.140 RESID 43 (L): C 175.290 175.290 175.036 0.254 RESID 43 (L): CA 52.980 52.980 53.692 -0.712 RESID 43 (L): CB 45.790 45.790 44.674 1.116 RESID 43 (L): H 8.820 8.820 8.930 -0.110 RESID 44 (I): N 121.920 121.920 122.888 -0.968 RESID 44 (I): HA 4.992 4.992 4.767 0.225 RESID 44 (I): C 176.060 176.060 174.591 1.469 RESID 44 (I): CA 58.980 58.980 58.406 0.574 RESID 44 (I): CB 41.420 41.420 37.480 3.940 RESID 44 (I): H 9.030 9.030 8.064 0.966 RESID 45 (F): N 125.390 125.390 128.106 -2.716 RESID 45 (F): HA 5.045 5.045 5.010 0.035 RESID 45 (F): C 174.470 174.470 174.766 -0.296 RESID 45 (F): CA 57.020 57.020 55.502 1.518 RESID 45 (F): CB 43.760 43.760 42.929 0.831 RESID 45 (F): H 8.830 8.830 8.852 -0.022 RESID 46 (A): N 132.200 132.200 130.139 2.061 RESID 46 (A): HA 3.690 3.690 3.708 -0.018 RESID 46 (A): C 177.290 177.290 177.695 -0.405 RESID 46 (A): CA 52.540 52.540 52.283 0.257 RESID 46 (A): CB 16.570 16.570 16.599 -0.030 RESID 46 (A): H 8.810 8.810 8.554 0.256 RESID 47 (G): N 102.340 102.340 103.399 -1.059 RESID 47 (G): C 173.810 173.810 174.035 -0.225 RESID 47 (G): CA 45.350 45.350 45.255 0.094 RESID 47 (G): H 8.130 8.130 8.570 -0.440 RESID 48 (K): N 121.570 121.570 120.056 1.514 RESID 48 (K): HA 4.622 4.622 4.552 0.070 RESID 48 (K): C 174.700 174.700 175.119 -0.419 RESID 48 (K): CA 54.550 54.550 54.841 -0.291 RESID 48 (K): CB 34.530 34.530 35.115 -0.585 RESID 48 (K): H 7.980 7.980 7.767 0.213 RESID 49 (Q): N 122.410 122.410 125.136 -2.726 RESID 49 (Q): HA 4.560 4.560 4.498 0.062 RESID 49 (Q): C 175.670 175.670 175.899 -0.229 RESID 49 (Q): CA 55.740 55.740 55.959 -0.219 RESID 49 (Q): CB 29.000 29.000 29.364 -0.364 RESID 49 (Q): H 8.600 8.600 8.740 -0.140 RESID 50 (L): N 125.520 125.520 128.355 -2.835 RESID 50 (L): HA 4.090 4.090 3.553 0.537 RESID 50 (L): C 176.660 176.660 175.903 0.757 RESID 50 (L): CA 54.240 54.240 53.918 0.322 RESID 50 (L): CB 41.570 41.570 40.572 0.998 RESID 50 (L): H 8.530 8.530 8.456 0.074 RESID 51 (E): N 122.940 122.940 126.270 -3.330 RESID 51 (E): HA 4.488 4.488 4.101 0.387 RESID 51 (E): C 175.870 175.870 176.484 -0.614 RESID 51 (E): CA 55.960 55.960 56.988 -1.028 RESID 51 (E): CB 31.570 31.570 30.578 0.991 RESID 51 (E): H 8.400 8.400 7.783 0.617 RESID 52 (D): N 120.030 120.030 124.426 -4.396 RESID 52 (D): HA 4.359 4.359 4.645 -0.286 RESID 52 (D): C 177.330 177.330 176.707 0.623 RESID 52 (D): CA 56.960 56.960 55.971 0.989 RESID 52 (D): CB 40.850 40.850 41.023 -0.173 RESID 52 (D): H 8.160 8.160 8.550 -0.390 RESID 53 (G): N 106.660 106.660 104.931 1.729 RESID 53 (G): C 174.870 174.870 174.530 0.340 RESID 53 (G): CA 45.170 45.170 44.452 0.718 RESID 53 (G): H 9.390 9.390 8.020 1.370 RESID 54 (R): N 119.050 119.050 120.849 -1.799 RESID 54 (R): HA 4.695 4.695 4.567 0.128 RESID 54 (R): C 175.350 175.350 176.513 -1.163 RESID 54 (R): CA 54.390 54.390 55.198 -0.808 RESID 54 (R): CB 32.650 32.650 31.451 1.199 RESID 54 (R): H 7.460 7.460 7.404 0.056 RESID 55 (T): N 108.400 108.400 113.168 -4.768 RESID 55 (T): HA 5.240 5.240 4.580 0.660 RESID 55 (T): C 176.560 176.560 176.207 0.353 RESID 55 (T): CA 59.690 59.690 62.117 -2.427 RESID 55 (T): CB 72.260 72.260 70.272 1.988 RESID 55 (T): H 8.730 8.730 8.965 -0.235 RESID 56 (L): N 117.920 117.920 123.269 -5.349 RESID 56 (L): HA 4.060 4.060 3.951 0.109 RESID 56 (L): C 180.810 180.810 178.646 2.164 RESID 56 (L): CA 58.710 58.710 59.020 -0.310 RESID 56 (L): CB 40.370 40.370 41.710 -1.340 RESID 56 (L): H 8.140 8.140 8.282 -0.142 RESID 57 (S): N 113.330 113.330 113.410 -0.080 RESID 57 (S): HA 4.370 4.370 4.306 0.064 RESID 57 (S): C 178.310 178.310 176.664 1.646 RESID 57 (S): CA 61.080 61.080 61.085 -0.005 RESID 57 (S): CB 62.530 62.530 62.490 0.040 RESID 57 (S): H 8.470 8.470 7.878 0.592 RESID 58 (D): N 124.190 124.190 121.868 2.322 RESID 58 (D): HA 4.296 4.296 4.416 -0.120 RESID 58 (D): C 177.400 177.400 176.998 0.402 RESID 58 (D): CA 57.180 57.180 56.812 0.368 RESID 58 (D): CB 40.100 40.100 40.728 -0.628 RESID 58 (D): H 7.930 7.930 8.005 -0.075 RESID 59 (Y): N 115.510 115.510 115.834 -0.324 RESID 59 (Y): HA 4.670 4.670 4.523 0.147 RESID 59 (Y): C 174.700 174.700 174.749 -0.049 RESID 59 (Y): CA 58.250 58.250 58.643 -0.393 RESID 59 (Y): CB 40.070 40.070 39.071 0.999 RESID 59 (Y): H 7.250 7.250 7.439 -0.189 RESID 60 (N): N 115.900 115.900 118.161 -2.261 RESID 60 (N): HA 4.355 4.355 4.381 -0.026 RESID 60 (N): C 174.340 174.340 174.732 -0.392 RESID 60 (N): CA 54.120 54.120 54.124 -0.004 RESID 60 (N): CB 37.410 37.410 37.079 0.331 RESID 60 (N): H 8.150 8.150 7.512 0.638 RESID 61 (I): N 118.600 118.600 119.893 -1.293 RESID 61 (I): HA 3.393 3.393 3.679 -0.286 RESID 61 (I): C 174.610 174.610 175.737 -1.127 RESID 61 (I): CA 62.420 62.420 61.998 0.422 RESID 61 (I): CB 36.740 36.740 36.566 0.174 RESID 61 (I): H 7.250 7.250 8.448 -1.198 RESID 62 (Q): N 124.740 124.740 127.180 -2.440 RESID 62 (Q): HA 4.506 4.506 4.459 0.047 RESID 62 (Q): C 175.970 175.970 176.413 -0.443 RESID 62 (Q): CA 53.660 53.660 54.061 -0.401 RESID 62 (Q): CB 31.650 31.650 30.167 1.483 RESID 62 (Q): H 7.610 7.610 8.056 -0.446 RESID 63 (K): N 120.300 120.300 119.375 0.925 RESID 63 (K): HA 4.001 4.001 4.067 -0.066 RESID 63 (K): C 175.810 175.810 177.270 -1.460 RESID 63 (K): CA 57.790 57.790 57.837 -0.047 RESID 63 (K): CB 32.650 32.650 31.919 0.731 RESID 63 (K): H 8.490 8.490 8.637 -0.147 RESID 64 (E): N 113.950 113.950 118.575 -4.625 RESID 64 (E): HA 3.465 3.465 3.372 0.093 RESID 64 (E): C 175.250 175.250 175.624 -0.374 RESID 64 (E): CA 57.890 57.890 57.813 0.077 RESID 64 (E): CB 25.900 25.900 29.023 -3.123 RESID 64 (E): H 9.280 9.280 8.720 0.560 RESID 65 (S): N 114.730 114.730 116.346 -1.616 RESID 65 (S): HA 4.640 4.640 4.306 0.334 RESID 65 (S): C 172.160 172.160 174.053 -1.893 RESID 65 (S): CA 60.890 60.890 60.078 0.812 RESID 65 (S): CB 64.910 64.910 63.053 1.857 RESID 65 (S): H 7.670 7.670 7.456 0.214 RESID 66 (T): N 117.110 117.110 122.547 -5.437 RESID 66 (T): HA 5.270 5.270 5.051 0.219 RESID 66 (T): C 173.950 173.950 174.532 -0.582 RESID 66 (T): CA 62.340 62.340 62.800 -0.460 RESID 66 (T): CB 70.080 70.080 69.724 0.356 RESID 66 (T): H 8.730 8.730 8.306 0.424 RESID 67 (L): N 127.110 127.110 127.036 0.074 RESID 67 (L): HA 5.060 5.060 5.103 -0.043 RESID 67 (L): C 175.770 175.770 175.753 0.017 RESID 67 (L): CA 53.900 53.900 53.510 0.390 RESID 67 (L): CB 44.260 44.260 44.758 -0.498 RESID 67 (L): H 9.410 9.410 8.412 0.998 RESID 68 (H): N 118.380 118.380 119.344 -0.964 RESID 68 (H): HA 5.240 5.240 5.226 0.014 RESID 68 (H): C 173.150 173.150 174.277 -1.127 RESID 68 (H): CA 55.000 55.000 53.136 1.864 RESID 68 (H): CB 30.530 30.530 29.558 0.972 RESID 68 (H): H 9.230 9.230 8.742 0.488 RESID 69 (L): N 124.460 124.460 129.253 -4.793 RESID 69 (L): HA 5.190 5.190 4.398 0.792 RESID 69 (L): C 175.270 175.270 175.678 -0.408 RESID 69 (L): CA 53.890 53.890 56.213 -2.323 RESID 69 (L): CB 44.380 44.380 42.505 1.875 RESID 69 (L): H 8.340 8.340 8.242 0.098 RESID 70 (V): N 126.940 126.940 122.324 4.616 RESID 70 (V): HA 4.350 4.350 4.533 -0.183 RESID 70 (V): C 174.000 174.000 173.909 0.091 RESID 70 (V): CA 60.800 60.800 59.184 1.615 RESID 70 (V): CB 34.910 34.910 35.732 -0.822 RESID 70 (V): H 9.200 9.200 8.445 0.755 RESID 71 (L): N 123.130 123.130 122.256 0.874 RESID 71 (L): HA 5.060 5.060 4.484 0.576 RESID 71 (L): C 177.830 177.830 177.249 0.581 RESID 71 (L): CA 53.940 53.940 55.002 -1.062 RESID 71 (L): CB 42.850 42.850 42.642 0.208 RESID 71 (L): H 8.120 8.120 8.485 -0.365 RESID 72 (R): N 123.490 123.490 121.532 1.958 RESID 72 (R): HA 4.301 4.301 4.450 -0.149 RESID 72 (R): C 175.350 175.350 175.110 0.240 RESID 72 (R): CA 55.610 55.610 55.992 -0.382 RESID 72 (R): CB 31.350 31.350 31.522 -0.172 RESID 72 (R): H 8.580 8.580 8.013 0.567 N HA C CA CB H RESID 3 (I): -2.033 0.074 -1.163 -0.067 2.240 0.559 RESID 4 (F): -1.237 0.513 -0.070 -0.639 -0.214 1.020 RESID 5 (V): 1.113 -0.222 -0.086 -0.426 -1.538 0.865 RESID 6 (K): 0.020 0.310 0.433 -0.866 1.102 0.052 RESID 7 (T): -2.158 0.403 0.866 -0.028 0.571 -0.164 RESID 8 (L): 1.253 -0.181 1.580 0.925 -0.667 0.575 RESID 9 (T): -4.840 0.012 0.142 -0.272 -0.033 -0.011 RESID 10 (G): -2.878 ----- 0.381 0.057 ----- -0.956 RESID 11 (K): 1.636 -0.367 0.730 1.665 -1.113 -0.437 RESID 12 (T): 0.211 0.224 -0.418 -0.116 1.200 0.149 RESID 13 (I): 1.736 -0.126 0.047 0.341 0.354 0.650 RESID 14 (T): -1.106 0.324 -0.501 -1.119 0.597 0.213 RESID 15 (L): -2.386 0.119 -1.378 -0.683 4.036 0.522 RESID 16 (E): -0.320 -0.101 0.214 0.005 -0.699 -0.496 RESID 17 (V): -0.764 -0.345 -0.104 -1.547 0.721 0.399 RESID 18 (E): -3.117 0.177 0.929 -0.539 -1.395 -0.965 RESID 19 (P): ----- -0.036 -2.726 -0.485 -0.051 ----- RESID 20 (S): -5.078 0.038 0.148 -1.640 0.344 -0.917 RESID 21 (D): -1.654 0.201 0.044 -0.477 -0.670 -0.124 RESID 22 (T): -5.281 0.323 0.463 -2.141 0.586 -0.150 RESID 23 (I): -0.719 -0.064 1.249 -1.841 -2.392 -0.635 RESID 24 (E): 1.740 -0.207 -0.367 1.126 -0.878 1.601 RESID 25 (N): 0.735 0.006 0.579 -0.434 -0.025 0.203 RESID 26 (V): 0.111 -0.234 0.510 1.324 -0.524 0.124 RESID 27 (K): -0.077 0.566 1.789 -0.334 1.742 0.243 RESID 28 (A): 1.420 0.021 0.808 0.382 -0.515 0.214 RESID 29 (K): 0.183 0.231 0.987 -0.032 0.958 0.252 RESID 30 (I): 0.914 -0.062 0.849 0.588 -0.738 0.270 RESID 31 (Q): 4.180 -0.159 0.890 1.024 -0.475 0.578 RESID 32 (D): 0.117 -0.089 -0.426 0.403 -0.387 -0.040 RESID 33 (K): -2.067 -0.075 0.415 0.117 0.448 0.161 RESID 34 (E): -1.140 0.121 1.333 -0.674 0.097 0.353 RESID 35 (G): -0.715 ----- -0.701 -0.067 ----- 0.768 RESID 36 (I): -0.590 0.179 -0.213 -0.376 2.788 -1.526 RESID 37 (P): ----- -0.121 0.765 0.208 0.382 ----- RESID 38 (P): ----- -0.109 -0.174 0.636 0.939 ----- RESID 39 (D): -3.236 0.105 0.009 -0.660 -0.783 -0.197 RESID 40 (Q): 0.405 0.156 -0.639 -0.871 0.506 -0.071 RESID 41 (Q): -1.078 -0.304 1.759 0.868 1.219 -0.297 RESID 42 (R): 2.042 -0.296 0.138 1.146 -1.875 0.451 RESID 43 (L): -0.140 ----- 0.254 -0.712 1.116 -0.110 RESID 44 (I): -0.968 0.225 1.469 0.574 3.940 0.966 RESID 45 (F): -2.716 0.035 -0.296 1.518 0.831 -0.022 RESID 46 (A): 2.061 -0.018 -0.405 0.257 -0.030 0.256 RESID 47 (G): -1.059 ----- -0.225 0.094 ----- -0.440 RESID 48 (K): 1.514 0.070 -0.419 -0.291 -0.585 0.213 RESID 49 (Q): -2.726 0.062 -0.229 -0.219 -0.364 -0.140 RESID 50 (L): -2.835 0.537 0.757 0.322 0.998 0.074 RESID 51 (E): -3.330 0.387 -0.614 -1.028 0.991 0.617 RESID 52 (D): -4.396 -0.286 0.623 0.989 -0.173 -0.390 RESID 53 (G): 1.729 ----- 0.340 0.718 ----- 1.370 RESID 54 (R): -1.799 0.128 -1.163 -0.808 1.199 0.056 RESID 55 (T): -4.768 0.660 0.353 -2.427 1.988 -0.235 RESID 56 (L): -5.349 0.109 2.164 -0.310 -1.340 -0.142 RESID 57 (S): -0.080 0.064 1.646 -0.005 0.040 0.592 RESID 58 (D): 2.322 -0.120 0.402 0.368 -0.628 -0.075 RESID 59 (Y): -0.324 0.147 -0.049 -0.393 0.999 -0.189 RESID 60 (N): -2.261 -0.026 -0.392 -0.004 0.331 0.638 RESID 61 (I): -1.293 -0.286 -1.127 0.422 0.174 -1.198 RESID 62 (Q): -2.440 0.047 -0.443 -0.401 1.483 -0.446 RESID 63 (K): 0.925 -0.066 -1.460 -0.047 0.731 -0.147 RESID 64 (E): -4.625 0.093 -0.374 0.077 -3.123 0.560 RESID 65 (S): -1.616 0.334 -1.893 0.812 1.857 0.214 RESID 66 (T): -5.437 0.219 -0.582 -0.460 0.356 0.424 RESID 67 (L): 0.074 -0.043 0.017 0.390 -0.498 0.998 RESID 68 (H): -0.964 0.014 -1.127 1.864 0.972 0.488 RESID 69 (L): -4.793 0.792 -0.408 -2.323 1.875 0.098 RESID 70 (V): 4.616 -0.183 0.091 1.615 -0.822 0.755 RESID 71 (L): 0.874 0.576 0.581 -1.062 0.208 -0.365 RESID 72 (R): 1.958 -0.149 0.240 -0.382 -0.172 0.567 DATA CS_STAT_INFO N RMS: 2.536 ppm Count: 68 Average Difference: 0.847 +/- 2.408 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 74 Average Difference: -0.085 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.890 ppm Count: 71 Average Difference: -0.114 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 0.899 ppm Count: 71 Average Difference: 0.082 +/- 0.902 ppm DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 67 Average Difference: -0.247 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 68 Average Difference: -0.132 +/- 0.573 ppm ############################################################################ For conformer 58: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.322 2.898 RESID 2 (Q): HA 5.249 5.249 5.298 -0.049 RESID 2 (Q): C 175.920 175.920 175.860 0.060 RESID 2 (Q): CA 55.080 55.080 54.944 0.137 RESID 2 (Q): CB 30.760 30.760 29.949 0.811 RESID 2 (Q): H 8.900 8.900 8.427 0.473 RESID 3 (I): N 115.340 115.340 114.753 0.587 RESID 3 (I): HA 4.213 4.213 4.544 -0.331 RESID 3 (I): C 172.450 172.450 173.767 -1.317 RESID 3 (I): CA 59.570 59.570 59.245 0.325 RESID 3 (I): CB 42.210 42.210 41.581 0.629 RESID 3 (I): H 8.320 8.320 7.951 0.369 RESID 4 (F): N 118.110 118.110 120.686 -2.576 RESID 4 (F): HA 5.630 5.630 5.324 0.306 RESID 4 (F): C 175.320 175.320 175.316 0.004 RESID 4 (F): CA 55.210 55.210 55.185 0.024 RESID 4 (F): CB 41.480 41.480 41.231 0.249 RESID 4 (F): H 8.610 8.610 8.750 -0.140 RESID 5 (V): N 121.000 121.000 121.826 -0.826 RESID 5 (V): HA 4.725 4.725 5.095 -0.370 RESID 5 (V): C 174.870 174.870 175.599 -0.729 RESID 5 (V): CA 60.620 60.620 60.843 -0.223 RESID 5 (V): CB 34.230 34.230 33.394 0.836 RESID 5 (V): H 9.300 9.300 9.084 0.216 RESID 6 (K): N 127.520 127.520 127.945 -0.425 RESID 6 (K): HA 5.367 5.367 5.269 0.098 RESID 6 (K): C 177.140 177.140 177.237 -0.097 RESID 6 (K): CA 54.520 54.520 54.312 0.208 RESID 6 (K): CB 35.050 35.050 34.209 0.841 RESID 6 (K): H 8.820 8.820 8.502 0.318 RESID 7 (T): N 115.400 115.400 116.599 -1.199 RESID 7 (T): HA 4.970 4.970 4.212 0.758 RESID 7 (T): C 176.910 176.910 176.562 0.348 RESID 7 (T): CA 60.470 60.470 61.521 -1.051 RESID 7 (T): CB 70.630 70.630 69.745 0.885 RESID 7 (T): H 8.730 8.730 8.102 0.628 RESID 8 (L): N 121.330 121.330 116.837 4.493 RESID 8 (L): HA 4.310 4.310 4.310 0.000 RESID 8 (L): C 178.800 178.800 177.486 1.314 RESID 8 (L): CA 57.580 57.580 57.510 0.070 RESID 8 (L): CB 41.970 41.970 41.611 0.359 RESID 8 (L): H 9.100 9.100 8.424 0.676 RESID 9 (T): N 105.590 105.590 107.544 -1.954 RESID 9 (T): HA 4.428 4.428 4.341 0.087 RESID 9 (T): C 175.520 175.520 175.620 -0.100 RESID 9 (T): CA 61.400 61.400 61.268 0.132 RESID 9 (T): CB 69.140 69.140 68.609 0.531 RESID 9 (T): H 7.630 7.630 7.488 0.142 RESID 10 (G): N 108.890 108.890 110.831 -1.941 RESID 10 (G): C 174.070 174.070 173.797 0.273 RESID 10 (G): CA 45.460 45.460 45.181 0.279 RESID 10 (G): H 7.810 7.810 7.884 -0.074 RESID 11 (K): N 121.600 121.600 121.091 0.509 RESID 11 (K): HA 4.361 4.361 4.402 -0.041 RESID 11 (K): C 175.940 175.940 176.095 -0.155 RESID 11 (K): CA 56.280 56.280 56.169 0.111 RESID 11 (K): CB 33.200 33.200 33.000 0.200 RESID 11 (K): H 7.280 7.280 7.921 -0.641 RESID 12 (T): N 120.440 120.440 118.102 2.338 RESID 12 (T): HA 5.046 5.046 4.833 0.213 RESID 12 (T): C 174.320 174.320 174.324 -0.004 RESID 12 (T): CA 62.390 62.390 62.489 -0.099 RESID 12 (T): CB 69.910 69.910 69.514 0.396 RESID 12 (T): H 8.650 8.650 8.285 0.365 RESID 13 (I): N 127.110 127.110 127.077 0.033 RESID 13 (I): HA 4.544 4.544 4.566 -0.022 RESID 13 (I): C 175.220 175.220 174.398 0.822 RESID 13 (I): CA 59.980 59.980 60.271 -0.291 RESID 13 (I): CB 40.950 40.950 40.649 0.301 RESID 13 (I): H 9.450 9.450 8.769 0.681 RESID 14 (T): N 121.520 121.520 123.569 -2.049 RESID 14 (T): HA 4.964 4.964 4.925 0.039 RESID 14 (T): C 173.790 173.790 174.204 -0.414 RESID 14 (T): CA 61.940 61.940 62.255 -0.315 RESID 14 (T): CB 69.650 69.650 69.662 -0.012 RESID 14 (T): H 8.710 8.710 8.429 0.281 RESID 15 (L): N 124.800 124.800 129.057 -4.257 RESID 15 (L): HA 4.780 4.780 4.702 0.078 RESID 15 (L): C 174.670 174.670 175.211 -0.541 RESID 15 (L): CA 52.830 52.830 53.832 -1.002 RESID 15 (L): CB 47.070 47.070 44.898 2.172 RESID 15 (L): H 8.710 8.710 8.528 0.182 RESID 16 (E): N 122.160 122.160 123.863 -1.703 RESID 16 (E): HA 4.917 4.917 4.546 0.371 RESID 16 (E): C 175.860 175.860 175.847 0.013 RESID 16 (E): CA 54.820 54.820 55.736 -0.916 RESID 16 (E): CB 29.450 29.450 29.826 -0.376 RESID 16 (E): H 8.140 8.140 8.688 -0.548 RESID 17 (V): N 117.210 117.210 119.936 -2.726 RESID 17 (V): HA 4.714 4.714 4.548 0.166 RESID 17 (V): C 174.160 174.160 174.663 -0.503 RESID 17 (V): CA 58.430 58.430 58.964 -0.534 RESID 17 (V): CB 36.400 36.400 35.507 0.893 RESID 17 (V): H 8.900 8.900 8.939 -0.039 RESID 18 (E): N 118.990 118.990 121.818 -2.828 RESID 18 (E): HA 5.079 5.079 4.936 0.143 RESID 18 (E): C 176.160 176.160 175.856 0.304 RESID 18 (E): CA 52.720 52.720 52.868 -0.148 RESID 18 (E): CB 30.310 30.310 30.227 0.083 RESID 18 (E): H 8.640 8.640 8.923 -0.283 RESID 19 (P): HA 4.141 4.141 4.203 -0.062 RESID 19 (P): C 175.310 175.310 177.816 -2.506 RESID 19 (P): CA 65.470 65.470 65.945 -0.475 RESID 19 (P): CB 31.950 31.950 32.027 -0.077 RESID 20 (S): N 103.400 103.400 110.550 -7.150 RESID 20 (S): HA 4.370 4.370 4.345 0.025 RESID 20 (S): C 174.660 174.660 174.594 0.066 RESID 20 (S): CA 57.400 57.400 59.518 -2.118 RESID 20 (S): CB 63.370 63.370 62.697 0.673 RESID 20 (S): H 7.040 7.040 8.100 -1.060 RESID 21 (D): N 123.480 123.480 123.021 0.459 RESID 21 (D): HA 4.695 4.695 4.516 0.179 RESID 21 (D): C 176.360 176.360 175.472 0.888 RESID 21 (D): CA 55.700 55.700 55.903 -0.203 RESID 21 (D): CB 40.800 40.800 41.114 -0.314 RESID 21 (D): H 8.030 8.030 7.542 0.488 RESID 22 (T): N 108.800 108.800 114.546 -5.746 RESID 22 (T): HA 4.920 4.920 4.211 0.709 RESID 22 (T): C 176.750 176.750 175.412 1.338 RESID 22 (T): CA 59.690 59.690 62.239 -2.549 RESID 22 (T): CB 71.200 71.200 70.043 1.157 RESID 22 (T): H 7.900 7.900 8.183 -0.283 RESID 23 (I): N 121.190 121.190 124.991 -3.801 RESID 23 (I): HA 3.657 3.657 3.653 0.004 RESID 23 (I): C 179.040 179.040 177.523 1.517 RESID 23 (I): CA 62.260 62.260 62.821 -0.561 RESID 23 (I): CB 34.350 34.350 36.490 -2.140 RESID 23 (I): H 8.560 8.560 8.505 0.055 RESID 24 (E): N 120.830 120.830 120.807 0.023 RESID 24 (E): HA 3.917 3.917 3.801 0.116 RESID 24 (E): C 178.640 178.640 178.604 0.036 RESID 24 (E): CA 60.220 60.220 60.208 0.012 RESID 24 (E): CB 28.280 28.280 29.124 -0.844 RESID 24 (E): H 9.760 9.760 7.907 1.853 RESID 25 (N): N 120.570 120.570 116.566 4.004 RESID 25 (N): HA 4.525 4.525 4.604 -0.079 RESID 25 (N): C 178.380 178.380 177.905 0.475 RESID 25 (N): CA 56.060 56.060 55.721 0.339 RESID 25 (N): CB 38.450 38.450 38.515 -0.065 RESID 25 (N): H 7.920 7.920 8.253 -0.333 RESID 26 (V): N 121.710 121.710 120.680 1.030 RESID 26 (V): HA 3.397 3.397 3.741 -0.344 RESID 26 (V): C 177.950 177.950 177.885 0.065 RESID 26 (V): CA 67.660 67.660 65.777 1.883 RESID 26 (V): CB 30.840 30.840 31.184 -0.344 RESID 26 (V): H 8.070 8.070 7.765 0.305 RESID 27 (K): N 118.860 118.860 120.801 -1.941 RESID 27 (K): HA 4.580 4.580 4.057 0.523 RESID 27 (K): C 180.550 180.550 179.022 1.528 RESID 27 (K): CA 59.250 59.250 59.870 -0.620 RESID 27 (K): CB 33.730 33.730 32.239 1.491 RESID 27 (K): H 8.560 8.560 8.444 0.116 RESID 28 (A): N 123.440 123.440 120.446 2.994 RESID 28 (A): HA 4.160 4.160 4.141 0.019 RESID 28 (A): C 180.300 180.300 179.345 0.955 RESID 28 (A): CA 55.370 55.370 54.932 0.438 RESID 28 (A): CB 17.710 17.710 18.318 -0.608 RESID 28 (A): H 8.060 8.060 8.363 -0.303 RESID 29 (K): N 119.940 119.940 119.660 0.280 RESID 29 (K): HA 4.207 4.207 4.014 0.193 RESID 29 (K): C 180.320 180.320 179.046 1.274 RESID 29 (K): CA 59.650 59.650 59.291 0.359 RESID 29 (K): CB 33.290 33.290 32.308 0.982 RESID 29 (K): H 7.850 7.850 7.515 0.335 RESID 30 (I): N 121.080 121.080 120.916 0.164 RESID 30 (I): HA 3.507 3.507 3.544 -0.037 RESID 30 (I): C 178.310 178.310 177.583 0.727 RESID 30 (I): CA 66.150 66.150 65.759 0.391 RESID 30 (I): CB 36.800 36.800 37.681 -0.881 RESID 30 (I): H 8.280 8.280 7.802 0.478 RESID 31 (Q): N 123.490 123.490 119.894 3.596 RESID 31 (Q): HA 3.829 3.829 4.006 -0.177 RESID 31 (Q): C 178.890 178.890 177.949 0.941 RESID 31 (Q): CA 60.000 60.000 59.128 0.872 RESID 31 (Q): CB 27.720 27.720 28.503 -0.783 RESID 31 (Q): H 8.580 8.580 8.335 0.245 RESID 32 (D): N 119.360 119.360 118.113 1.247 RESID 32 (D): HA 4.354 4.354 4.411 -0.057 RESID 32 (D): C 177.250 177.250 178.137 -0.887 RESID 32 (D): CA 57.190 57.190 56.677 0.513 RESID 32 (D): CB 40.580 40.580 41.032 -0.452 RESID 32 (D): H 8.010 8.010 8.050 -0.040 RESID 33 (K): N 115.130 115.130 118.719 -3.589 RESID 33 (K): HA 4.337 4.337 4.243 0.094 RESID 33 (K): C 177.870 177.870 177.964 -0.094 RESID 33 (K): CA 58.050 58.050 57.771 0.279 RESID 33 (K): CB 34.170 34.170 33.274 0.896 RESID 33 (K): H 7.430 7.430 7.700 -0.270 RESID 34 (E): N 113.870 113.870 114.354 -0.484 RESID 34 (E): HA 4.625 4.625 4.521 0.104 RESID 34 (E): C 177.840 177.840 176.818 1.022 RESID 34 (E): CA 55.170 55.170 56.063 -0.893 RESID 34 (E): CB 32.660 32.660 31.348 1.312 RESID 34 (E): H 8.740 8.740 8.170 0.570 RESID 35 (G): N 108.650 108.650 108.542 0.108 RESID 35 (G): C 173.960 173.960 174.547 -0.587 RESID 35 (G): CA 46.080 46.080 45.585 0.495 RESID 35 (G): H 8.530 8.530 7.984 0.546 RESID 36 (I): N 119.880 119.880 121.327 -1.447 RESID 36 (I): HA 4.445 4.445 4.301 0.144 RESID 36 (I): C 173.590 173.590 174.221 -0.631 RESID 36 (I): CA 57.750 57.750 58.300 -0.550 RESID 36 (I): CB 40.580 40.580 38.055 2.525 RESID 36 (I): H 6.150 6.150 7.601 -1.451 RESID 37 (P): HA 4.634 4.634 4.566 0.068 RESID 37 (P): C 176.940 176.940 176.228 0.712 RESID 37 (P): CA 61.660 61.660 61.676 -0.016 RESID 37 (P): CB 31.850 31.850 31.455 0.395 RESID 38 (P): HA 4.117 4.117 4.338 -0.221 RESID 38 (P): C 178.320 178.320 177.446 0.874 RESID 38 (P): CA 66.260 66.260 64.925 1.335 RESID 38 (P): CB 32.890 32.890 32.010 0.880 RESID 39 (D): N 113.380 113.380 116.664 -3.284 RESID 39 (D): HA 4.430 4.430 4.388 0.042 RESID 39 (D): C 177.090 177.090 177.869 -0.779 RESID 39 (D): CA 55.640 55.640 56.782 -1.142 RESID 39 (D): CB 39.540 39.540 39.388 0.152 RESID 39 (D): H 8.550 8.550 8.939 -0.389 RESID 40 (Q): N 116.780 116.780 119.554 -2.774 RESID 40 (Q): HA 4.464 4.464 4.275 0.189 RESID 40 (Q): C 175.380 175.380 176.118 -0.738 RESID 40 (Q): CA 55.640 55.640 57.007 -1.367 RESID 40 (Q): CB 30.140 30.140 30.205 -0.065 RESID 40 (Q): H 7.820 7.820 7.539 0.281 RESID 41 (Q): N 117.720 117.720 120.341 -2.621 RESID 41 (Q): HA 4.244 4.244 4.218 0.026 RESID 41 (Q): C 176.300 176.300 175.225 1.075 RESID 41 (Q): CA 56.470 56.470 56.821 -0.351 RESID 41 (Q): CB 31.650 31.650 28.552 3.098 RESID 41 (Q): H 7.480 7.480 7.407 0.073 RESID 42 (R): N 122.680 122.680 124.366 -1.686 RESID 42 (R): HA 4.500 4.500 4.560 -0.060 RESID 42 (R): C 174.050 174.050 174.757 -0.707 RESID 42 (R): CA 55.050 55.050 55.170 -0.120 RESID 42 (R): CB 31.750 31.750 32.446 -0.696 RESID 42 (R): H 8.530 8.530 8.234 0.296 RESID 43 (L): N 124.040 124.040 124.552 -0.512 RESID 43 (L): C 175.290 175.290 175.771 -0.481 RESID 43 (L): CA 52.980 52.980 53.770 -0.790 RESID 43 (L): CB 45.790 45.790 44.283 1.507 RESID 43 (L): H 8.820 8.820 8.651 0.169 RESID 44 (I): N 121.920 121.920 122.166 -0.246 RESID 44 (I): HA 4.992 4.992 4.441 0.551 RESID 44 (I): C 176.060 176.060 174.154 1.906 RESID 44 (I): CA 58.980 58.980 61.188 -2.208 RESID 44 (I): CB 41.420 41.420 41.573 -0.153 RESID 44 (I): H 9.030 9.030 9.141 -0.111 RESID 45 (F): N 125.390 125.390 129.064 -3.674 RESID 45 (F): HA 5.045 5.045 5.102 -0.057 RESID 45 (F): C 174.470 174.470 175.255 -0.785 RESID 45 (F): CA 57.020 57.020 56.999 0.021 RESID 45 (F): CB 43.760 43.760 42.307 1.453 RESID 45 (F): H 8.830 8.830 8.168 0.662 RESID 46 (A): N 132.200 132.200 122.680 9.520 RESID 46 (A): HA 3.690 3.690 4.309 -0.619 RESID 46 (A): C 177.290 177.290 177.460 -0.170 RESID 46 (A): CA 52.540 52.540 51.412 1.128 RESID 46 (A): CB 16.570 16.570 17.416 -0.846 RESID 46 (A): H 8.810 8.810 8.405 0.405 RESID 47 (G): N 102.340 102.340 107.710 -5.370 RESID 47 (G): C 173.810 173.810 174.217 -0.407 RESID 47 (G): CA 45.350 45.350 45.289 0.061 RESID 47 (G): H 8.130 8.130 8.207 -0.077 RESID 48 (K): N 121.570 121.570 121.765 -0.195 RESID 48 (K): HA 4.622 4.622 4.615 0.007 RESID 48 (K): C 174.700 174.700 175.404 -0.704 RESID 48 (K): CA 54.550 54.550 55.286 -0.737 RESID 48 (K): CB 34.530 34.530 34.150 0.380 RESID 48 (K): H 7.980 7.980 7.751 0.229 RESID 49 (Q): N 122.410 122.410 123.490 -1.080 RESID 49 (Q): HA 4.560 4.560 4.662 -0.102 RESID 49 (Q): C 175.670 175.670 175.695 -0.025 RESID 49 (Q): CA 55.740 55.740 55.404 0.337 RESID 49 (Q): CB 29.000 29.000 28.985 0.015 RESID 49 (Q): H 8.600 8.600 8.493 0.107 RESID 50 (L): N 125.520 125.520 125.847 -0.327 RESID 50 (L): HA 4.090 4.090 3.946 0.144 RESID 50 (L): C 176.660 176.660 176.491 0.169 RESID 50 (L): CA 54.240 54.240 54.359 -0.119 RESID 50 (L): CB 41.570 41.570 40.521 1.049 RESID 50 (L): H 8.530 8.530 8.133 0.397 RESID 51 (E): N 122.940 122.940 124.305 -1.365 RESID 51 (E): HA 4.488 4.488 4.398 0.090 RESID 51 (E): C 175.870 175.870 177.308 -1.438 RESID 51 (E): CA 55.960 55.960 55.051 0.909 RESID 51 (E): CB 31.570 31.570 30.795 0.775 RESID 51 (E): H 8.400 8.400 8.415 -0.015 RESID 52 (D): N 120.030 120.030 122.503 -2.473 RESID 52 (D): HA 4.359 4.359 4.469 -0.110 RESID 52 (D): C 177.330 177.330 177.835 -0.505 RESID 52 (D): CA 56.960 56.960 57.753 -0.793 RESID 52 (D): CB 40.850 40.850 40.887 -0.037 RESID 52 (D): H 8.160 8.160 8.885 -0.725 RESID 53 (G): N 106.660 106.660 105.416 1.244 RESID 53 (G): C 174.870 174.870 174.084 0.786 RESID 53 (G): CA 45.170 45.170 44.536 0.633 RESID 53 (G): H 9.390 9.390 8.209 1.181 RESID 54 (R): N 119.050 119.050 121.781 -2.731 RESID 54 (R): HA 4.695 4.695 4.582 0.113 RESID 54 (R): C 175.350 175.350 175.405 -0.055 RESID 54 (R): CA 54.390 54.390 54.774 -0.384 RESID 54 (R): CB 32.650 32.650 32.258 0.392 RESID 54 (R): H 7.460 7.460 7.337 0.123 RESID 55 (T): N 108.400 108.400 115.819 -7.419 RESID 55 (T): HA 5.240 5.240 5.148 0.092 RESID 55 (T): C 176.560 176.560 175.730 0.830 RESID 55 (T): CA 59.690 59.690 59.970 -0.280 RESID 55 (T): CB 72.260 72.260 71.308 0.952 RESID 55 (T): H 8.730 8.730 8.170 0.560 RESID 56 (L): N 117.920 117.920 121.520 -3.600 RESID 56 (L): HA 4.060 4.060 4.163 -0.103 RESID 56 (L): C 180.810 180.810 178.748 2.062 RESID 56 (L): CA 58.710 58.710 58.083 0.627 RESID 56 (L): CB 40.370 40.370 41.454 -1.084 RESID 56 (L): H 8.140 8.140 8.494 -0.354 RESID 57 (S): N 113.330 113.330 113.824 -0.494 RESID 57 (S): HA 4.370 4.370 4.221 0.149 RESID 57 (S): C 178.310 178.310 176.675 1.635 RESID 57 (S): CA 61.080 61.080 60.983 0.097 RESID 57 (S): CB 62.530 62.530 62.948 -0.418 RESID 57 (S): H 8.470 8.470 7.947 0.523 RESID 58 (D): N 124.190 124.190 122.822 1.368 RESID 58 (D): HA 4.296 4.296 4.416 -0.120 RESID 58 (D): C 177.400 177.400 177.896 -0.496 RESID 58 (D): CA 57.180 57.180 56.797 0.383 RESID 58 (D): CB 40.100 40.100 40.533 -0.433 RESID 58 (D): H 7.930 7.930 7.669 0.261 RESID 59 (Y): N 115.510 115.510 117.448 -1.938 RESID 59 (Y): HA 4.670 4.670 4.579 0.091 RESID 59 (Y): C 174.700 174.700 174.721 -0.021 RESID 59 (Y): CA 58.250 58.250 57.282 0.968 RESID 59 (Y): CB 40.070 40.070 37.686 2.384 RESID 59 (Y): H 7.250 7.250 7.362 -0.112 RESID 60 (N): N 115.900 115.900 115.587 0.313 RESID 60 (N): HA 4.355 4.355 4.377 -0.022 RESID 60 (N): C 174.340 174.340 174.430 -0.090 RESID 60 (N): CA 54.120 54.120 54.147 -0.027 RESID 60 (N): CB 37.410 37.410 37.224 0.186 RESID 60 (N): H 8.150 8.150 7.836 0.314 RESID 61 (I): N 118.600 118.600 119.961 -1.361 RESID 61 (I): HA 3.393 3.393 4.045 -0.652 RESID 61 (I): C 174.610 174.610 175.704 -1.094 RESID 61 (I): CA 62.420 62.420 61.584 0.836 RESID 61 (I): CB 36.740 36.740 37.039 -0.299 RESID 61 (I): H 7.250 7.250 8.258 -1.008 RESID 62 (Q): N 124.740 124.740 126.719 -1.979 RESID 62 (Q): HA 4.506 4.506 4.681 -0.175 RESID 62 (Q): C 175.970 175.970 175.819 0.151 RESID 62 (Q): CA 53.660 53.660 54.268 -0.608 RESID 62 (Q): CB 31.650 31.650 30.662 0.988 RESID 62 (Q): H 7.610 7.610 8.016 -0.406 RESID 63 (K): N 120.300 120.300 122.223 -1.923 RESID 63 (K): HA 4.001 4.001 4.059 -0.058 RESID 63 (K): C 175.810 175.810 176.681 -0.871 RESID 63 (K): CA 57.790 57.790 57.538 0.252 RESID 63 (K): CB 32.650 32.650 31.881 0.769 RESID 63 (K): H 8.490 8.490 8.666 -0.176 RESID 64 (E): N 113.950 113.950 118.316 -4.366 RESID 64 (E): HA 3.465 3.465 3.470 -0.005 RESID 64 (E): C 175.250 175.250 175.602 -0.352 RESID 64 (E): CA 57.890 57.890 57.349 0.541 RESID 64 (E): CB 25.900 25.900 28.016 -2.116 RESID 64 (E): H 9.280 9.280 8.681 0.599 RESID 65 (S): N 114.730 114.730 114.114 0.616 RESID 65 (S): HA 4.640 4.640 4.759 -0.119 RESID 65 (S): C 172.160 172.160 173.350 -1.190 RESID 65 (S): CA 60.890 60.890 58.750 2.140 RESID 65 (S): CB 64.910 64.910 64.677 0.233 RESID 65 (S): H 7.670 7.670 7.566 0.104 RESID 66 (T): N 117.110 117.110 117.356 -0.246 RESID 66 (T): HA 5.270 5.270 5.302 -0.032 RESID 66 (T): C 173.950 173.950 173.554 0.396 RESID 66 (T): CA 62.340 62.340 61.976 0.364 RESID 66 (T): CB 70.080 70.080 70.577 -0.497 RESID 66 (T): H 8.730 8.730 8.119 0.611 RESID 67 (L): N 127.110 127.110 126.539 0.571 RESID 67 (L): HA 5.060 5.060 5.174 -0.114 RESID 67 (L): C 175.770 175.770 175.367 0.403 RESID 67 (L): CA 53.900 53.900 53.600 0.300 RESID 67 (L): CB 44.260 44.260 43.902 0.358 RESID 67 (L): H 9.410 9.410 8.935 0.474 RESID 68 (H): N 118.380 118.380 122.576 -4.196 RESID 68 (H): HA 5.240 5.240 5.481 -0.241 RESID 68 (H): C 173.150 173.150 173.669 -0.519 RESID 68 (H): CA 55.000 55.000 54.459 0.541 RESID 68 (H): CB 30.530 30.530 33.107 -2.577 RESID 68 (H): H 9.230 9.230 8.965 0.265 RESID 69 (L): N 124.460 124.460 127.472 -3.012 RESID 69 (L): HA 5.190 5.190 5.236 -0.046 RESID 69 (L): C 175.270 175.270 174.122 1.148 RESID 69 (L): CA 53.890 53.890 53.677 0.213 RESID 69 (L): CB 44.380 44.380 45.197 -0.817 RESID 69 (L): H 8.340 8.340 7.438 0.902 RESID 70 (V): N 126.940 126.940 122.619 4.321 RESID 70 (V): HA 4.350 4.350 4.399 -0.049 RESID 70 (V): C 174.000 174.000 173.967 0.033 RESID 70 (V): CA 60.800 60.800 60.457 0.343 RESID 70 (V): CB 34.910 34.910 36.155 -1.245 RESID 70 (V): H 9.200 9.200 8.446 0.754 RESID 71 (L): N 123.130 123.130 122.628 0.502 RESID 71 (L): HA 5.060 5.060 5.069 -0.009 RESID 71 (L): C 177.830 177.830 176.215 1.615 RESID 71 (L): CA 53.940 53.940 52.806 1.134 RESID 71 (L): CB 42.850 42.850 44.408 -1.558 RESID 71 (L): H 8.120 8.120 8.209 -0.089 RESID 72 (R): N 123.490 123.490 125.691 -2.201 RESID 72 (R): HA 4.301 4.301 4.129 0.172 RESID 72 (R): C 175.350 175.350 174.970 0.380 RESID 72 (R): CA 55.610 55.610 57.087 -1.477 RESID 72 (R): CB 31.350 31.350 30.550 0.800 RESID 72 (R): H 8.580 8.580 8.079 0.501 N HA C CA CB H RESID 3 (I): 0.587 -0.331 -1.317 0.325 0.629 0.369 RESID 4 (F): -2.576 0.306 0.004 0.024 0.249 -0.140 RESID 5 (V): -0.826 -0.370 -0.729 -0.223 0.836 0.216 RESID 6 (K): -0.425 0.098 -0.097 0.208 0.841 0.318 RESID 7 (T): -1.199 0.758 0.348 -1.051 0.885 0.628 RESID 8 (L): 4.493 0.000 1.314 0.070 0.359 0.676 RESID 9 (T): -1.954 0.087 -0.100 0.132 0.531 0.142 RESID 10 (G): -1.941 ----- 0.273 0.279 ----- -0.074 RESID 11 (K): 0.509 -0.041 -0.155 0.111 0.200 -0.641 RESID 12 (T): 2.338 0.213 -0.004 -0.099 0.396 0.365 RESID 13 (I): 0.033 -0.022 0.822 -0.291 0.301 0.681 RESID 14 (T): -2.049 0.039 -0.414 -0.315 -0.012 0.281 RESID 15 (L): -4.257 0.078 -0.541 -1.002 2.172 0.182 RESID 16 (E): -1.703 0.371 0.013 -0.916 -0.376 -0.548 RESID 17 (V): -2.726 0.166 -0.503 -0.534 0.893 -0.039 RESID 18 (E): -2.828 0.143 0.304 -0.148 0.083 -0.283 RESID 19 (P): ----- -0.062 -2.506 -0.475 -0.077 ----- RESID 20 (S): -7.150 0.025 0.066 -2.118 0.673 -1.060 RESID 21 (D): 0.459 0.179 0.888 -0.203 -0.314 0.488 RESID 22 (T): -5.746 0.709 1.338 -2.549 1.157 -0.283 RESID 23 (I): -3.801 0.004 1.517 -0.561 -2.140 0.055 RESID 24 (E): 0.023 0.116 0.036 0.012 -0.844 1.853 RESID 25 (N): 4.004 -0.079 0.475 0.339 -0.065 -0.333 RESID 26 (V): 1.030 -0.344 0.065 1.883 -0.344 0.305 RESID 27 (K): -1.941 0.523 1.528 -0.620 1.491 0.116 RESID 28 (A): 2.994 0.019 0.955 0.438 -0.608 -0.303 RESID 29 (K): 0.280 0.193 1.274 0.359 0.982 0.335 RESID 30 (I): 0.164 -0.037 0.727 0.391 -0.881 0.478 RESID 31 (Q): 3.596 -0.177 0.941 0.872 -0.783 0.245 RESID 32 (D): 1.247 -0.057 -0.887 0.513 -0.452 -0.040 RESID 33 (K): -3.589 0.094 -0.094 0.279 0.896 -0.270 RESID 34 (E): -0.484 0.104 1.022 -0.893 1.312 0.570 RESID 35 (G): 0.108 ----- -0.587 0.495 ----- 0.546 RESID 36 (I): -1.447 0.144 -0.631 -0.550 2.525 -1.451 RESID 37 (P): ----- 0.068 0.712 -0.016 0.395 ----- RESID 38 (P): ----- -0.221 0.874 1.335 0.880 ----- RESID 39 (D): -3.284 0.042 -0.779 -1.142 0.152 -0.389 RESID 40 (Q): -2.774 0.189 -0.738 -1.367 -0.065 0.281 RESID 41 (Q): -2.621 0.026 1.075 -0.351 3.098 0.073 RESID 42 (R): -1.686 -0.060 -0.707 -0.120 -0.696 0.296 RESID 43 (L): -0.512 ----- -0.481 -0.790 1.507 0.169 RESID 44 (I): -0.246 0.551 1.906 -2.208 -0.153 -0.111 RESID 45 (F): -3.674 -0.057 -0.785 0.021 1.453 0.662 RESID 46 (A): 9.520 -0.619 -0.170 1.128 -0.846 0.405 RESID 47 (G): -5.370 ----- -0.407 0.061 ----- -0.077 RESID 48 (K): -0.195 0.007 -0.704 -0.737 0.380 0.229 RESID 49 (Q): -1.080 -0.102 -0.025 0.337 0.015 0.107 RESID 50 (L): -0.327 0.144 0.169 -0.119 1.049 0.397 RESID 51 (E): -1.365 0.090 -1.438 0.909 0.775 -0.015 RESID 52 (D): -2.473 -0.110 -0.505 -0.793 -0.037 -0.725 RESID 53 (G): 1.244 ----- 0.786 0.633 ----- 1.181 RESID 54 (R): -2.731 0.113 -0.055 -0.384 0.392 0.123 RESID 55 (T): -7.419 0.092 0.830 -0.280 0.952 0.560 RESID 56 (L): -3.600 -0.103 2.062 0.627 -1.084 -0.354 RESID 57 (S): -0.494 0.149 1.635 0.097 -0.418 0.523 RESID 58 (D): 1.368 -0.120 -0.496 0.383 -0.433 0.261 RESID 59 (Y): -1.938 0.091 -0.021 0.968 2.384 -0.112 RESID 60 (N): 0.313 -0.022 -0.090 -0.027 0.186 0.314 RESID 61 (I): -1.361 -0.652 -1.094 0.836 -0.299 -1.008 RESID 62 (Q): -1.979 -0.175 0.151 -0.608 0.988 -0.406 RESID 63 (K): -1.923 -0.058 -0.871 0.252 0.769 -0.176 RESID 64 (E): -4.366 -0.005 -0.352 0.541 -2.116 0.599 RESID 65 (S): 0.616 -0.119 -1.190 2.140 0.233 0.104 RESID 66 (T): -0.246 -0.032 0.396 0.364 -0.497 0.611 RESID 67 (L): 0.571 -0.114 0.403 0.300 0.358 0.474 RESID 68 (H): -4.196 -0.241 -0.519 0.541 -2.577 0.265 RESID 69 (L): -3.012 -0.046 1.148 0.213 -0.817 0.902 RESID 70 (V): 4.321 -0.049 0.033 0.343 -1.245 0.754 RESID 71 (L): 0.502 -0.009 1.615 1.134 -1.558 -0.089 RESID 72 (R): -2.201 0.172 0.380 -1.477 0.800 0.501 DATA CS_STAT_INFO N RMS: 2.930 ppm Count: 68 Average Difference: 0.948 +/- 2.793 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 74 Average Difference: -0.051 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 71 Average Difference: -0.115 +/- 0.873 ppm DATA CS_STAT_INFO CA RMS: 0.827 ppm Count: 71 Average Difference: 0.041 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 67 Average Difference: -0.228 +/- 1.047 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 68 Average Difference: -0.150 +/- 0.514 ppm ############################################################################ For conformer 59: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.658 0.562 RESID 2 (Q): HA 5.249 5.249 5.065 0.184 RESID 2 (Q): C 175.920 175.920 175.662 0.258 RESID 2 (Q): CA 55.080 55.080 55.506 -0.426 RESID 2 (Q): CB 30.760 30.760 29.630 1.130 RESID 2 (Q): H 8.900 8.900 8.654 0.246 RESID 3 (I): N 115.340 115.340 117.158 -1.818 RESID 3 (I): HA 4.213 4.213 4.345 -0.132 RESID 3 (I): C 172.450 172.450 173.832 -1.382 RESID 3 (I): CA 59.570 59.570 59.331 0.239 RESID 3 (I): CB 42.210 42.210 41.046 1.164 RESID 3 (I): H 8.320 8.320 8.554 -0.234 RESID 4 (F): N 118.110 118.110 120.786 -2.676 RESID 4 (F): HA 5.630 5.630 5.441 0.189 RESID 4 (F): C 175.320 175.320 175.618 -0.298 RESID 4 (F): CA 55.210 55.210 55.568 -0.358 RESID 4 (F): CB 41.480 41.480 41.381 0.099 RESID 4 (F): H 8.610 8.610 8.670 -0.060 RESID 5 (V): N 121.000 121.000 120.611 0.389 RESID 5 (V): HA 4.725 4.725 5.051 -0.326 RESID 5 (V): C 174.870 174.870 174.741 0.129 RESID 5 (V): CA 60.620 60.620 61.092 -0.472 RESID 5 (V): CB 34.230 34.230 34.359 -0.129 RESID 5 (V): H 9.300 9.300 8.805 0.495 RESID 6 (K): N 127.520 127.520 129.423 -1.903 RESID 6 (K): HA 5.367 5.367 4.990 0.377 RESID 6 (K): C 177.140 177.140 176.432 0.708 RESID 6 (K): CA 54.520 54.520 55.168 -0.648 RESID 6 (K): CB 35.050 35.050 34.970 0.080 RESID 6 (K): H 8.820 8.820 8.838 -0.018 RESID 7 (T): N 115.400 115.400 117.685 -2.285 RESID 7 (T): HA 4.970 4.970 4.451 0.519 RESID 7 (T): C 176.910 176.910 176.223 0.687 RESID 7 (T): CA 60.470 60.470 60.837 -0.366 RESID 7 (T): CB 70.630 70.630 70.707 -0.076 RESID 7 (T): H 8.730 8.730 8.835 -0.105 RESID 8 (L): N 121.330 121.330 122.060 -0.730 RESID 8 (L): HA 4.310 4.310 4.219 0.091 RESID 8 (L): C 178.800 178.800 177.961 0.839 RESID 8 (L): CA 57.580 57.580 57.896 -0.316 RESID 8 (L): CB 41.970 41.970 42.266 -0.295 RESID 8 (L): H 9.100 9.100 8.833 0.267 RESID 9 (T): N 105.590 105.590 105.847 -0.257 RESID 9 (T): HA 4.428 4.428 4.299 0.129 RESID 9 (T): C 175.520 175.520 175.445 0.075 RESID 9 (T): CA 61.400 61.400 62.073 -0.673 RESID 9 (T): CB 69.140 69.140 68.893 0.247 RESID 9 (T): H 7.630 7.630 7.802 -0.172 RESID 10 (G): N 108.890 108.890 110.237 -1.347 RESID 10 (G): C 174.070 174.070 173.588 0.482 RESID 10 (G): CA 45.460 45.460 44.746 0.714 RESID 10 (G): H 7.810 7.810 7.583 0.227 RESID 11 (K): N 121.600 121.600 122.701 -1.101 RESID 11 (K): HA 4.361 4.361 4.586 -0.225 RESID 11 (K): C 175.940 175.940 175.492 0.448 RESID 11 (K): CA 56.280 56.280 55.697 0.583 RESID 11 (K): CB 33.200 33.200 33.684 -0.484 RESID 11 (K): H 7.280 7.280 7.892 -0.612 RESID 12 (T): N 120.440 120.440 119.999 0.441 RESID 12 (T): HA 5.046 5.046 5.404 -0.358 RESID 12 (T): C 174.320 174.320 174.140 0.180 RESID 12 (T): CA 62.390 62.390 60.961 1.429 RESID 12 (T): CB 69.910 69.910 70.636 -0.726 RESID 12 (T): H 8.650 8.650 8.391 0.259 RESID 13 (I): N 127.110 127.110 120.195 6.915 RESID 13 (I): HA 4.544 4.544 4.760 -0.216 RESID 13 (I): C 175.220 175.220 174.291 0.929 RESID 13 (I): CA 59.980 59.980 59.150 0.830 RESID 13 (I): CB 40.950 40.950 40.794 0.156 RESID 13 (I): H 9.450 9.450 8.967 0.483 RESID 14 (T): N 121.520 121.520 119.286 2.234 RESID 14 (T): HA 4.964 4.964 5.344 -0.380 RESID 14 (T): C 173.790 173.790 174.571 -0.781 RESID 14 (T): CA 61.940 61.940 61.580 0.360 RESID 14 (T): CB 69.650 69.650 69.690 -0.040 RESID 14 (T): H 8.710 8.710 8.293 0.417 RESID 15 (L): N 124.800 124.800 125.915 -1.115 RESID 15 (L): HA 4.780 4.780 4.751 0.029 RESID 15 (L): C 174.670 174.670 175.238 -0.568 RESID 15 (L): CA 52.830 52.830 53.510 -0.680 RESID 15 (L): CB 47.070 47.070 45.489 1.581 RESID 15 (L): H 8.710 8.710 8.620 0.090 RESID 16 (E): N 122.160 122.160 123.937 -1.777 RESID 16 (E): HA 4.917 4.917 4.540 0.377 RESID 16 (E): C 175.860 175.860 175.242 0.618 RESID 16 (E): CA 54.820 54.820 55.073 -0.253 RESID 16 (E): CB 29.450 29.450 29.453 -0.003 RESID 16 (E): H 8.140 8.140 8.734 -0.594 RESID 17 (V): N 117.210 117.210 122.290 -5.080 RESID 17 (V): HA 4.714 4.714 4.724 -0.010 RESID 17 (V): C 174.160 174.160 174.986 -0.826 RESID 17 (V): CA 58.430 58.430 59.881 -1.451 RESID 17 (V): CB 36.400 36.400 35.245 1.155 RESID 17 (V): H 8.900 8.900 8.217 0.683 RESID 18 (E): N 118.990 118.990 124.514 -5.524 RESID 18 (E): HA 5.079 5.079 4.788 0.291 RESID 18 (E): C 176.160 176.160 176.133 0.027 RESID 18 (E): CA 52.720 52.720 53.366 -0.646 RESID 18 (E): CB 30.310 30.310 29.710 0.600 RESID 18 (E): H 8.640 8.640 8.146 0.494 RESID 19 (P): HA 4.141 4.141 4.289 -0.148 RESID 19 (P): C 175.310 175.310 177.646 -2.336 RESID 19 (P): CA 65.470 65.470 65.924 -0.454 RESID 19 (P): CB 31.950 31.950 32.016 -0.066 RESID 20 (S): N 103.400 103.400 109.175 -5.775 RESID 20 (S): HA 4.370 4.370 4.413 -0.043 RESID 20 (S): C 174.660 174.660 174.185 0.475 RESID 20 (S): CA 57.400 57.400 58.537 -1.137 RESID 20 (S): CB 63.370 63.370 62.623 0.747 RESID 20 (S): H 7.040 7.040 8.080 -1.040 RESID 21 (D): N 123.480 123.480 124.064 -0.584 RESID 21 (D): HA 4.695 4.695 4.478 0.217 RESID 21 (D): C 176.360 176.360 175.744 0.616 RESID 21 (D): CA 55.700 55.700 55.982 -0.282 RESID 21 (D): CB 40.800 40.800 41.447 -0.647 RESID 21 (D): H 8.030 8.030 7.512 0.518 RESID 22 (T): N 108.800 108.800 114.845 -6.045 RESID 22 (T): HA 4.920 4.920 4.607 0.313 RESID 22 (T): C 176.750 176.750 176.230 0.520 RESID 22 (T): CA 59.690 59.690 62.002 -2.312 RESID 22 (T): CB 71.200 71.200 69.755 1.445 RESID 22 (T): H 7.900 7.900 8.337 -0.437 RESID 23 (I): N 121.190 121.190 123.046 -1.856 RESID 23 (I): HA 3.657 3.657 3.690 -0.033 RESID 23 (I): C 179.040 179.040 177.785 1.255 RESID 23 (I): CA 62.260 62.260 62.749 -0.489 RESID 23 (I): CB 34.350 34.350 36.036 -1.686 RESID 23 (I): H 8.560 8.560 8.778 -0.218 RESID 24 (E): N 120.830 120.830 120.133 0.697 RESID 24 (E): HA 3.917 3.917 3.900 0.017 RESID 24 (E): C 178.640 178.640 178.717 -0.077 RESID 24 (E): CA 60.220 60.220 59.706 0.514 RESID 24 (E): CB 28.280 28.280 29.436 -1.156 RESID 24 (E): H 9.760 9.760 8.235 1.525 RESID 25 (N): N 120.570 120.570 118.289 2.281 RESID 25 (N): HA 4.525 4.525 4.466 0.059 RESID 25 (N): C 178.380 178.380 177.979 0.401 RESID 25 (N): CA 56.060 56.060 56.289 -0.230 RESID 25 (N): CB 38.450 38.450 38.184 0.266 RESID 25 (N): H 7.920 7.920 8.231 -0.311 RESID 26 (V): N 121.710 121.710 119.541 2.169 RESID 26 (V): HA 3.397 3.397 3.587 -0.190 RESID 26 (V): C 177.950 177.950 178.251 -0.301 RESID 26 (V): CA 67.660 67.660 66.802 0.858 RESID 26 (V): CB 30.840 30.840 31.117 -0.277 RESID 26 (V): H 8.070 8.070 8.013 0.057 RESID 27 (K): N 118.860 118.860 118.465 0.395 RESID 27 (K): HA 4.580 4.580 4.312 0.268 RESID 27 (K): C 180.550 180.550 179.143 1.407 RESID 27 (K): CA 59.250 59.250 59.066 0.183 RESID 27 (K): CB 33.730 33.730 32.202 1.528 RESID 27 (K): H 8.560 8.560 8.115 0.445 RESID 28 (A): N 123.440 123.440 122.326 1.114 RESID 28 (A): HA 4.160 4.160 4.080 0.080 RESID 28 (A): C 180.300 180.300 178.792 1.508 RESID 28 (A): CA 55.370 55.370 55.242 0.128 RESID 28 (A): CB 17.710 17.710 18.352 -0.642 RESID 28 (A): H 8.060 8.060 7.968 0.092 RESID 29 (K): N 119.940 119.940 120.008 -0.068 RESID 29 (K): HA 4.207 4.207 3.987 0.220 RESID 29 (K): C 180.320 180.320 179.002 1.318 RESID 29 (K): CA 59.650 59.650 59.416 0.234 RESID 29 (K): CB 33.290 33.290 32.276 1.014 RESID 29 (K): H 7.850 7.850 7.422 0.428 RESID 30 (I): N 121.080 121.080 120.225 0.855 RESID 30 (I): HA 3.507 3.507 3.511 -0.004 RESID 30 (I): C 178.310 178.310 177.484 0.826 RESID 30 (I): CA 66.150 66.150 65.862 0.288 RESID 30 (I): CB 36.800 36.800 37.225 -0.425 RESID 30 (I): H 8.280 8.280 8.236 0.044 RESID 31 (Q): N 123.490 123.490 120.223 3.267 RESID 31 (Q): HA 3.829 3.829 4.075 -0.246 RESID 31 (Q): C 178.890 178.890 178.092 0.798 RESID 31 (Q): CA 60.000 60.000 58.977 1.023 RESID 31 (Q): CB 27.720 27.720 28.354 -0.634 RESID 31 (Q): H 8.580 8.580 7.912 0.668 RESID 32 (D): N 119.360 119.360 118.612 0.748 RESID 32 (D): HA 4.354 4.354 4.405 -0.051 RESID 32 (D): C 177.250 177.250 178.272 -1.022 RESID 32 (D): CA 57.190 57.190 56.719 0.471 RESID 32 (D): CB 40.580 40.580 40.995 -0.415 RESID 32 (D): H 8.010 8.010 8.237 -0.227 RESID 33 (K): N 115.130 115.130 118.820 -3.690 RESID 33 (K): HA 4.337 4.337 4.274 0.063 RESID 33 (K): C 177.870 177.870 177.907 -0.037 RESID 33 (K): CA 58.050 58.050 57.544 0.506 RESID 33 (K): CB 34.170 34.170 33.428 0.741 RESID 33 (K): H 7.430 7.430 7.953 -0.523 RESID 34 (E): N 113.870 113.870 115.191 -1.321 RESID 34 (E): HA 4.625 4.625 4.514 0.111 RESID 34 (E): C 177.840 177.840 176.710 1.130 RESID 34 (E): CA 55.170 55.170 55.922 -0.752 RESID 34 (E): CB 32.660 32.660 31.922 0.738 RESID 34 (E): H 8.740 8.740 8.262 0.478 RESID 35 (G): N 108.650 108.650 108.864 -0.214 RESID 35 (G): C 173.960 173.960 174.321 -0.361 RESID 35 (G): CA 46.080 46.080 45.961 0.120 RESID 35 (G): H 8.530 8.530 7.953 0.577 RESID 36 (I): N 119.880 119.880 122.323 -2.443 RESID 36 (I): HA 4.445 4.445 4.420 0.025 RESID 36 (I): C 173.590 173.590 174.205 -0.615 RESID 36 (I): CA 57.750 57.750 57.839 -0.089 RESID 36 (I): CB 40.580 40.580 38.827 1.753 RESID 36 (I): H 6.150 6.150 7.632 -1.482 RESID 37 (P): HA 4.634 4.634 4.922 -0.288 RESID 37 (P): C 176.940 176.940 175.984 0.956 RESID 37 (P): CA 61.660 61.660 60.979 0.681 RESID 37 (P): CB 31.850 31.850 31.598 0.252 RESID 38 (P): HA 4.117 4.117 4.210 -0.093 RESID 38 (P): C 178.320 178.320 178.397 -0.077 RESID 38 (P): CA 66.260 66.260 65.636 0.624 RESID 38 (P): CB 32.890 32.890 31.887 1.003 RESID 39 (D): N 113.380 113.380 116.648 -3.268 RESID 39 (D): HA 4.430 4.430 4.328 0.102 RESID 39 (D): C 177.090 177.090 177.381 -0.291 RESID 39 (D): CA 55.640 55.640 56.814 -1.174 RESID 39 (D): CB 39.540 39.540 40.565 -1.025 RESID 39 (D): H 8.550 8.550 8.511 0.039 RESID 40 (Q): N 116.780 116.780 117.236 -0.456 RESID 40 (Q): HA 4.464 4.464 4.312 0.152 RESID 40 (Q): C 175.380 175.380 175.298 0.082 RESID 40 (Q): CA 55.640 55.640 54.890 0.750 RESID 40 (Q): CB 30.140 30.140 28.316 1.824 RESID 40 (Q): H 7.820 7.820 7.875 -0.055 RESID 41 (Q): N 117.720 117.720 119.144 -1.424 RESID 41 (Q): HA 4.244 4.244 4.586 -0.342 RESID 41 (Q): C 176.300 176.300 174.585 1.715 RESID 41 (Q): CA 56.470 56.470 55.177 1.293 RESID 41 (Q): CB 31.650 31.650 29.881 1.769 RESID 41 (Q): H 7.480 7.480 7.284 0.196 RESID 42 (R): N 122.680 122.680 126.419 -3.739 RESID 42 (R): HA 4.500 4.500 4.621 -0.121 RESID 42 (R): C 174.050 174.050 173.924 0.126 RESID 42 (R): CA 55.050 55.050 55.023 0.027 RESID 42 (R): CB 31.750 31.750 31.891 -0.141 RESID 42 (R): H 8.530 8.530 8.341 0.189 RESID 43 (L): N 124.040 124.040 126.806 -2.766 RESID 43 (L): C 175.290 175.290 176.040 -0.750 RESID 43 (L): CA 52.980 52.980 53.227 -0.247 RESID 43 (L): CB 45.790 45.790 44.968 0.822 RESID 43 (L): H 8.820 8.820 8.713 0.107 RESID 44 (I): N 121.920 121.920 118.705 3.215 RESID 44 (I): HA 4.992 4.992 4.974 0.018 RESID 44 (I): C 176.060 176.060 174.235 1.825 RESID 44 (I): CA 58.980 58.980 60.406 -1.426 RESID 44 (I): CB 41.420 41.420 42.405 -0.985 RESID 44 (I): H 9.030 9.030 8.693 0.337 RESID 45 (F): N 125.390 125.390 124.785 0.605 RESID 45 (F): HA 5.045 5.045 5.041 0.004 RESID 45 (F): C 174.470 174.470 174.469 0.001 RESID 45 (F): CA 57.020 57.020 56.775 0.245 RESID 45 (F): CB 43.760 43.760 42.704 1.056 RESID 45 (F): H 8.830 8.830 9.100 -0.270 RESID 46 (A): N 132.200 132.200 130.656 1.544 RESID 46 (A): HA 3.690 3.690 3.694 -0.004 RESID 46 (A): C 177.290 177.290 177.518 -0.228 RESID 46 (A): CA 52.540 52.540 52.532 0.008 RESID 46 (A): CB 16.570 16.570 16.292 0.278 RESID 46 (A): H 8.810 8.810 9.017 -0.207 RESID 47 (G): N 102.340 102.340 104.303 -1.963 RESID 47 (G): C 173.810 173.810 174.091 -0.281 RESID 47 (G): CA 45.350 45.350 44.953 0.397 RESID 47 (G): H 8.130 8.130 8.490 -0.360 RESID 48 (K): N 121.570 121.570 121.070 0.500 RESID 48 (K): HA 4.622 4.622 4.581 0.041 RESID 48 (K): C 174.700 174.700 174.972 -0.272 RESID 48 (K): CA 54.550 54.550 55.110 -0.560 RESID 48 (K): CB 34.530 34.530 34.961 -0.430 RESID 48 (K): H 7.980 7.980 7.703 0.277 RESID 49 (Q): N 122.410 122.410 124.863 -2.453 RESID 49 (Q): HA 4.560 4.560 4.534 0.026 RESID 49 (Q): C 175.670 175.670 175.672 -0.002 RESID 49 (Q): CA 55.740 55.740 56.072 -0.331 RESID 49 (Q): CB 29.000 29.000 29.453 -0.453 RESID 49 (Q): H 8.600 8.600 8.713 -0.113 RESID 50 (L): N 125.520 125.520 127.920 -2.400 RESID 50 (L): HA 4.090 4.090 4.277 -0.187 RESID 50 (L): C 176.660 176.660 176.412 0.248 RESID 50 (L): CA 54.240 54.240 54.695 -0.455 RESID 50 (L): CB 41.570 41.570 42.779 -1.209 RESID 50 (L): H 8.530 8.530 8.327 0.203 RESID 51 (E): N 122.940 122.940 121.548 1.392 RESID 51 (E): HA 4.488 4.488 4.586 -0.098 RESID 51 (E): C 175.870 175.870 176.400 -0.530 RESID 51 (E): CA 55.960 55.960 55.629 0.331 RESID 51 (E): CB 31.570 31.570 32.241 -0.671 RESID 51 (E): H 8.400 8.400 8.269 0.131 RESID 52 (D): N 120.030 120.030 124.843 -4.813 RESID 52 (D): HA 4.359 4.359 4.321 0.038 RESID 52 (D): C 177.330 177.330 177.911 -0.581 RESID 52 (D): CA 56.960 56.960 58.329 -1.369 RESID 52 (D): CB 40.850 40.850 40.699 0.151 RESID 52 (D): H 8.160 8.160 8.919 -0.759 RESID 53 (G): N 106.660 106.660 103.819 2.841 RESID 53 (G): C 174.870 174.870 174.556 0.314 RESID 53 (G): CA 45.170 45.170 44.604 0.566 RESID 53 (G): H 9.390 9.390 8.142 1.248 RESID 54 (R): N 119.050 119.050 121.879 -2.829 RESID 54 (R): HA 4.695 4.695 4.273 0.422 RESID 54 (R): C 175.350 175.350 175.671 -0.321 RESID 54 (R): CA 54.390 54.390 56.268 -1.878 RESID 54 (R): CB 32.650 32.650 31.425 1.225 RESID 54 (R): H 7.460 7.460 7.619 -0.159 RESID 55 (T): N 108.400 108.400 116.305 -7.905 RESID 55 (T): HA 5.240 5.240 4.397 0.843 RESID 55 (T): C 176.560 176.560 176.086 0.474 RESID 55 (T): CA 59.690 59.690 61.596 -1.905 RESID 55 (T): CB 72.260 72.260 69.974 2.286 RESID 55 (T): H 8.730 8.730 8.531 0.199 RESID 56 (L): N 117.920 117.920 125.609 -7.689 RESID 56 (L): HA 4.060 4.060 4.109 -0.049 RESID 56 (L): C 180.810 180.810 178.128 2.682 RESID 56 (L): CA 58.710 58.710 57.875 0.835 RESID 56 (L): CB 40.370 40.370 41.130 -0.760 RESID 56 (L): H 8.140 8.140 8.884 -0.744 RESID 57 (S): N 113.330 113.330 111.751 1.579 RESID 57 (S): HA 4.370 4.370 4.139 0.231 RESID 57 (S): C 178.310 178.310 175.811 2.499 RESID 57 (S): CA 61.080 61.080 60.844 0.236 RESID 57 (S): CB 62.530 62.530 62.744 -0.214 RESID 57 (S): H 8.470 8.470 7.982 0.488 RESID 58 (D): N 124.190 124.190 121.814 2.376 RESID 58 (D): HA 4.296 4.296 4.435 -0.139 RESID 58 (D): C 177.400 177.400 177.680 -0.280 RESID 58 (D): CA 57.180 57.180 55.840 1.340 RESID 58 (D): CB 40.100 40.100 40.742 -0.642 RESID 58 (D): H 7.930 7.930 7.556 0.374 RESID 59 (Y): N 115.510 115.510 116.069 -0.559 RESID 59 (Y): HA 4.670 4.670 4.392 0.278 RESID 59 (Y): C 174.700 174.700 175.695 -0.995 RESID 59 (Y): CA 58.250 58.250 58.340 -0.090 RESID 59 (Y): CB 40.070 40.070 37.788 2.282 RESID 59 (Y): H 7.250 7.250 7.512 -0.262 RESID 60 (N): N 115.900 115.900 116.095 -0.195 RESID 60 (N): HA 4.355 4.355 4.362 -0.007 RESID 60 (N): C 174.340 174.340 174.458 -0.118 RESID 60 (N): CA 54.120 54.120 53.781 0.339 RESID 60 (N): CB 37.410 37.410 37.354 0.056 RESID 60 (N): H 8.150 8.150 7.624 0.526 RESID 61 (I): N 118.600 118.600 120.107 -1.507 RESID 61 (I): HA 3.393 3.393 3.870 -0.477 RESID 61 (I): C 174.610 174.610 175.266 -0.656 RESID 61 (I): CA 62.420 62.420 61.351 1.069 RESID 61 (I): CB 36.740 36.740 37.367 -0.627 RESID 61 (I): H 7.250 7.250 7.489 -0.239 RESID 62 (Q): N 124.740 124.740 126.066 -1.326 RESID 62 (Q): HA 4.506 4.506 4.571 -0.064 RESID 62 (Q): C 175.970 175.970 176.041 -0.071 RESID 62 (Q): CA 53.660 53.660 54.112 -0.452 RESID 62 (Q): CB 31.650 31.650 30.298 1.352 RESID 62 (Q): H 7.610 7.610 8.080 -0.470 RESID 63 (K): N 120.300 120.300 122.431 -2.131 RESID 63 (K): HA 4.001 4.001 3.800 0.201 RESID 63 (K): C 175.810 175.810 176.825 -1.015 RESID 63 (K): CA 57.790 57.790 57.917 -0.127 RESID 63 (K): CB 32.650 32.650 32.411 0.239 RESID 63 (K): H 8.490 8.490 8.700 -0.210 RESID 64 (E): N 113.950 113.950 121.758 -7.808 RESID 64 (E): HA 3.465 3.465 3.745 -0.280 RESID 64 (E): C 175.250 175.250 175.700 -0.450 RESID 64 (E): CA 57.890 57.890 57.869 0.021 RESID 64 (E): CB 25.900 25.900 28.890 -2.990 RESID 64 (E): H 9.280 9.280 8.573 0.707 RESID 65 (S): N 114.730 114.730 113.600 1.130 RESID 65 (S): HA 4.640 4.640 4.559 0.081 RESID 65 (S): C 172.160 172.160 173.950 -1.790 RESID 65 (S): CA 60.890 60.890 59.947 0.943 RESID 65 (S): CB 64.910 64.910 64.503 0.407 RESID 65 (S): H 7.670 7.670 7.505 0.165 RESID 66 (T): N 117.110 117.110 117.787 -0.677 RESID 66 (T): HA 5.270 5.270 5.305 -0.035 RESID 66 (T): C 173.950 173.950 174.020 -0.070 RESID 66 (T): CA 62.340 62.340 62.144 0.196 RESID 66 (T): CB 70.080 70.080 70.537 -0.457 RESID 66 (T): H 8.730 8.730 8.564 0.166 RESID 67 (L): N 127.110 127.110 126.852 0.258 RESID 67 (L): HA 5.060 5.060 5.107 -0.047 RESID 67 (L): C 175.770 175.770 175.112 0.658 RESID 67 (L): CA 53.900 53.900 53.777 0.123 RESID 67 (L): CB 44.260 44.260 44.800 -0.540 RESID 67 (L): H 9.410 9.410 9.286 0.124 RESID 68 (H): N 118.380 118.380 120.926 -2.546 RESID 68 (H): HA 5.240 5.240 5.498 -0.258 RESID 68 (H): C 173.150 173.150 173.617 -0.467 RESID 68 (H): CA 55.000 55.000 53.840 1.160 RESID 68 (H): CB 30.530 30.530 33.549 -3.019 RESID 68 (H): H 9.230 9.230 8.944 0.286 RESID 69 (L): N 124.460 124.460 127.093 -2.633 RESID 69 (L): HA 5.190 5.190 5.019 0.171 RESID 69 (L): C 175.270 175.270 174.116 1.154 RESID 69 (L): CA 53.890 53.890 53.712 0.178 RESID 69 (L): CB 44.380 44.380 44.483 -0.103 RESID 69 (L): H 8.340 8.340 7.567 0.773 RESID 70 (V): N 126.940 126.940 125.850 1.090 RESID 70 (V): HA 4.350 4.350 4.373 -0.023 RESID 70 (V): C 174.000 174.000 174.491 -0.491 RESID 70 (V): CA 60.800 60.800 60.090 0.710 RESID 70 (V): CB 34.910 34.910 35.741 -0.831 RESID 70 (V): H 9.200 9.200 9.021 0.179 RESID 71 (L): N 123.130 123.130 122.269 0.861 RESID 71 (L): HA 5.060 5.060 5.061 -0.001 RESID 71 (L): C 177.830 177.830 177.592 0.238 RESID 71 (L): CA 53.940 53.940 53.113 0.827 RESID 71 (L): CB 42.850 42.850 42.663 0.187 RESID 71 (L): H 8.120 8.120 8.520 -0.400 RESID 72 (R): N 123.490 123.490 121.048 2.442 RESID 72 (R): HA 4.301 4.301 4.374 -0.073 RESID 72 (R): C 175.350 175.350 175.638 -0.288 RESID 72 (R): CA 55.610 55.610 55.990 -0.380 RESID 72 (R): CB 31.350 31.350 30.887 0.463 RESID 72 (R): H 8.580 8.580 8.247 0.333 N HA C CA CB H RESID 3 (I): -1.818 -0.132 -1.382 0.239 1.164 -0.234 RESID 4 (F): -2.676 0.189 -0.298 -0.358 0.099 -0.060 RESID 5 (V): 0.389 -0.326 0.129 -0.472 -0.129 0.495 RESID 6 (K): -1.903 0.377 0.708 -0.648 0.080 -0.018 RESID 7 (T): -2.285 0.519 0.687 -0.366 -0.076 -0.105 RESID 8 (L): -0.730 0.091 0.839 -0.316 -0.295 0.267 RESID 9 (T): -0.257 0.129 0.075 -0.673 0.247 -0.172 RESID 10 (G): -1.347 ----- 0.482 0.714 ----- 0.227 RESID 11 (K): -1.101 -0.225 0.448 0.583 -0.484 -0.612 RESID 12 (T): 0.441 -0.358 0.180 1.429 -0.726 0.259 RESID 13 (I): 6.915 -0.216 0.929 0.830 0.156 0.483 RESID 14 (T): 2.234 -0.380 -0.781 0.360 -0.040 0.417 RESID 15 (L): -1.115 0.029 -0.568 -0.680 1.581 0.090 RESID 16 (E): -1.777 0.377 0.618 -0.253 -0.003 -0.594 RESID 17 (V): -5.080 -0.010 -0.826 -1.451 1.155 0.683 RESID 18 (E): -5.524 0.291 0.027 -0.646 0.600 0.494 RESID 19 (P): ----- -0.148 -2.336 -0.454 -0.066 ----- RESID 20 (S): -5.775 -0.043 0.475 -1.137 0.747 -1.040 RESID 21 (D): -0.584 0.217 0.616 -0.282 -0.647 0.518 RESID 22 (T): -6.045 0.313 0.520 -2.312 1.445 -0.437 RESID 23 (I): -1.856 -0.033 1.255 -0.489 -1.686 -0.218 RESID 24 (E): 0.697 0.017 -0.077 0.514 -1.156 1.525 RESID 25 (N): 2.281 0.059 0.401 -0.230 0.266 -0.311 RESID 26 (V): 2.169 -0.190 -0.301 0.858 -0.277 0.057 RESID 27 (K): 0.395 0.268 1.407 0.183 1.528 0.445 RESID 28 (A): 1.114 0.080 1.508 0.128 -0.642 0.092 RESID 29 (K): -0.068 0.220 1.318 0.234 1.014 0.428 RESID 30 (I): 0.855 -0.004 0.826 0.288 -0.425 0.044 RESID 31 (Q): 3.267 -0.246 0.798 1.023 -0.634 0.668 RESID 32 (D): 0.748 -0.051 -1.022 0.471 -0.415 -0.227 RESID 33 (K): -3.690 0.063 -0.037 0.506 0.741 -0.523 RESID 34 (E): -1.321 0.111 1.130 -0.752 0.738 0.478 RESID 35 (G): -0.214 ----- -0.361 0.120 ----- 0.577 RESID 36 (I): -2.443 0.025 -0.615 -0.089 1.753 -1.482 RESID 37 (P): ----- -0.288 0.956 0.681 0.252 ----- RESID 38 (P): ----- -0.093 -0.077 0.624 1.003 ----- RESID 39 (D): -3.268 0.102 -0.291 -1.174 -1.025 0.039 RESID 40 (Q): -0.456 0.152 0.082 0.750 1.824 -0.055 RESID 41 (Q): -1.424 -0.342 1.715 1.293 1.769 0.196 RESID 42 (R): -3.739 -0.121 0.126 0.027 -0.141 0.189 RESID 43 (L): -2.766 ----- -0.750 -0.247 0.822 0.107 RESID 44 (I): 3.215 0.018 1.825 -1.426 -0.985 0.337 RESID 45 (F): 0.605 0.004 0.001 0.245 1.056 -0.270 RESID 46 (A): 1.544 -0.004 -0.228 0.008 0.278 -0.207 RESID 47 (G): -1.963 ----- -0.281 0.397 ----- -0.360 RESID 48 (K): 0.500 0.041 -0.272 -0.560 -0.430 0.277 RESID 49 (Q): -2.453 0.026 -0.002 -0.331 -0.453 -0.113 RESID 50 (L): -2.400 -0.187 0.248 -0.455 -1.209 0.203 RESID 51 (E): 1.392 -0.098 -0.530 0.331 -0.671 0.131 RESID 52 (D): -4.813 0.038 -0.581 -1.369 0.151 -0.759 RESID 53 (G): 2.841 ----- 0.314 0.566 ----- 1.248 RESID 54 (R): -2.829 0.422 -0.321 -1.878 1.225 -0.159 RESID 55 (T): -7.905 0.843 0.474 -1.905 2.286 0.199 RESID 56 (L): -7.689 -0.049 2.682 0.835 -0.760 -0.744 RESID 57 (S): 1.579 0.231 2.499 0.236 -0.214 0.488 RESID 58 (D): 2.376 -0.139 -0.280 1.340 -0.642 0.374 RESID 59 (Y): -0.559 0.278 -0.995 -0.090 2.282 -0.262 RESID 60 (N): -0.195 -0.007 -0.118 0.339 0.056 0.526 RESID 61 (I): -1.507 -0.477 -0.656 1.069 -0.627 -0.239 RESID 62 (Q): -1.326 -0.064 -0.071 -0.452 1.352 -0.470 RESID 63 (K): -2.131 0.201 -1.015 -0.127 0.239 -0.210 RESID 64 (E): -7.808 -0.280 -0.450 0.021 -2.990 0.707 RESID 65 (S): 1.130 0.081 -1.790 0.943 0.407 0.165 RESID 66 (T): -0.677 -0.035 -0.070 0.196 -0.457 0.166 RESID 67 (L): 0.258 -0.047 0.658 0.123 -0.540 0.124 RESID 68 (H): -2.546 -0.258 -0.467 1.160 -3.019 0.286 RESID 69 (L): -2.633 0.171 1.154 0.178 -0.103 0.773 RESID 70 (V): 1.090 -0.023 -0.491 0.710 -0.831 0.179 RESID 71 (L): 0.861 -0.001 0.238 0.827 0.187 -0.400 RESID 72 (R): 2.442 -0.073 -0.288 -0.380 0.463 0.333 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 68 Average Difference: 0.982 +/- 2.780 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 74 Average Difference: -0.048 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 71 Average Difference: -0.141 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 0.783 ppm Count: 71 Average Difference: 0.015 +/- 0.788 ppm DATA CS_STAT_INFO CB RMS: 1.041 ppm Count: 67 Average Difference: -0.109 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 68 Average Difference: -0.077 +/- 0.488 ppm ############################################################################ For conformer 60: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.753 2.467 RESID 2 (Q): HA 5.249 5.249 5.240 0.009 RESID 2 (Q): C 175.920 175.920 174.928 0.992 RESID 2 (Q): CA 55.080 55.080 54.278 0.802 RESID 2 (Q): CB 30.760 30.760 30.676 0.084 RESID 2 (Q): H 8.900 8.900 8.344 0.556 RESID 3 (I): N 115.340 115.340 119.238 -3.898 RESID 3 (I): HA 4.213 4.213 4.225 -0.012 RESID 3 (I): C 172.450 172.450 173.409 -0.959 RESID 3 (I): CA 59.570 59.570 58.981 0.589 RESID 3 (I): CB 42.210 42.210 41.067 1.143 RESID 3 (I): H 8.320 8.320 7.840 0.480 RESID 4 (F): N 118.110 118.110 117.769 0.341 RESID 4 (F): HA 5.630 5.630 5.331 0.299 RESID 4 (F): C 175.320 175.320 175.340 -0.020 RESID 4 (F): CA 55.210 55.210 55.666 -0.456 RESID 4 (F): CB 41.480 41.480 42.075 -0.595 RESID 4 (F): H 8.610 8.610 8.074 0.536 RESID 5 (V): N 121.000 121.000 121.072 -0.072 RESID 5 (V): HA 4.725 4.725 4.739 -0.014 RESID 5 (V): C 174.870 174.870 174.899 -0.029 RESID 5 (V): CA 60.620 60.620 61.187 -0.567 RESID 5 (V): CB 34.230 34.230 34.423 -0.193 RESID 5 (V): H 9.300 9.300 8.410 0.890 RESID 6 (K): N 127.520 127.520 128.740 -1.220 RESID 6 (K): HA 5.367 5.367 5.229 0.138 RESID 6 (K): C 177.140 177.140 177.062 0.078 RESID 6 (K): CA 54.520 54.520 54.893 -0.373 RESID 6 (K): CB 35.050 35.050 33.825 1.225 RESID 6 (K): H 8.820 8.820 8.628 0.192 RESID 7 (T): N 115.400 115.400 117.869 -2.469 RESID 7 (T): HA 4.970 4.970 4.254 0.716 RESID 7 (T): C 176.910 176.910 176.792 0.118 RESID 7 (T): CA 60.470 60.470 62.505 -2.034 RESID 7 (T): CB 70.630 70.630 69.695 0.935 RESID 7 (T): H 8.730 8.730 8.441 0.289 RESID 8 (L): N 121.330 121.330 121.583 -0.253 RESID 8 (L): HA 4.310 4.310 4.149 0.161 RESID 8 (L): C 178.800 178.800 178.454 0.346 RESID 8 (L): CA 57.580 57.580 57.875 -0.295 RESID 8 (L): CB 41.970 41.970 39.979 1.991 RESID 8 (L): H 9.100 9.100 8.639 0.461 RESID 9 (T): N 105.590 105.590 108.417 -2.827 RESID 9 (T): HA 4.428 4.428 4.338 0.090 RESID 9 (T): C 175.520 175.520 175.197 0.323 RESID 9 (T): CA 61.400 61.400 62.178 -0.778 RESID 9 (T): CB 69.140 69.140 69.183 -0.043 RESID 9 (T): H 7.630 7.630 8.089 -0.459 RESID 10 (G): N 108.890 108.890 111.360 -2.470 RESID 10 (G): C 174.070 174.070 173.716 0.354 RESID 10 (G): CA 45.460 45.460 45.003 0.457 RESID 10 (G): H 7.810 7.810 7.742 0.068 RESID 11 (K): N 121.600 121.600 121.076 0.524 RESID 11 (K): HA 4.361 4.361 4.255 0.106 RESID 11 (K): C 175.940 175.940 175.271 0.669 RESID 11 (K): CA 56.280 56.280 57.269 -0.989 RESID 11 (K): CB 33.200 33.200 33.382 -0.182 RESID 11 (K): H 7.280 7.280 7.638 -0.358 RESID 12 (T): N 120.440 120.440 117.335 3.105 RESID 12 (T): HA 5.046 5.046 5.537 -0.491 RESID 12 (T): C 174.320 174.320 173.965 0.355 RESID 12 (T): CA 62.390 62.390 60.761 1.629 RESID 12 (T): CB 69.910 69.910 71.417 -1.507 RESID 12 (T): H 8.650 8.650 7.966 0.684 RESID 13 (I): N 127.110 127.110 124.190 2.920 RESID 13 (I): HA 4.544 4.544 4.407 0.137 RESID 13 (I): C 175.220 175.220 174.748 0.472 RESID 13 (I): CA 59.980 59.980 60.736 -0.756 RESID 13 (I): CB 40.950 40.950 42.075 -1.125 RESID 13 (I): H 9.450 9.450 8.387 1.063 RESID 14 (T): N 121.520 121.520 122.646 -1.126 RESID 14 (T): HA 4.964 4.964 4.778 0.186 RESID 14 (T): C 173.790 173.790 173.145 0.645 RESID 14 (T): CA 61.940 61.940 62.285 -0.345 RESID 14 (T): CB 69.650 69.650 69.600 0.050 RESID 14 (T): H 8.710 8.710 8.550 0.160 RESID 15 (L): N 124.800 124.800 127.965 -3.165 RESID 15 (L): HA 4.780 4.780 4.654 0.126 RESID 15 (L): C 174.670 174.670 175.106 -0.436 RESID 15 (L): CA 52.830 52.830 53.564 -0.734 RESID 15 (L): CB 47.070 47.070 44.948 2.122 RESID 15 (L): H 8.710 8.710 8.017 0.693 RESID 16 (E): N 122.160 122.160 123.801 -1.641 RESID 16 (E): HA 4.917 4.917 4.466 0.451 RESID 16 (E): C 175.860 175.860 176.316 -0.456 RESID 16 (E): CA 54.820 54.820 55.350 -0.530 RESID 16 (E): CB 29.450 29.450 29.464 -0.014 RESID 16 (E): H 8.140 8.140 8.586 -0.446 RESID 17 (V): N 117.210 117.210 121.838 -4.628 RESID 17 (V): HA 4.714 4.714 4.860 -0.146 RESID 17 (V): C 174.160 174.160 174.956 -0.796 RESID 17 (V): CA 58.430 58.430 59.370 -0.940 RESID 17 (V): CB 36.400 36.400 34.571 1.829 RESID 17 (V): H 8.900 8.900 8.420 0.480 RESID 18 (E): N 118.990 118.990 117.768 1.222 RESID 18 (E): HA 5.079 5.079 4.837 0.242 RESID 18 (E): C 176.160 176.160 174.267 1.893 RESID 18 (E): CA 52.720 52.720 53.315 -0.595 RESID 18 (E): CB 30.310 30.310 32.183 -1.873 RESID 18 (E): H 8.640 8.640 8.515 0.125 RESID 19 (P): HA 4.141 4.141 4.443 -0.302 RESID 19 (P): C 175.310 175.310 177.235 -1.925 RESID 19 (P): CA 65.470 65.470 64.461 1.009 RESID 19 (P): CB 31.950 31.950 32.022 -0.072 RESID 20 (S): N 103.400 103.400 110.039 -6.639 RESID 20 (S): HA 4.370 4.370 4.363 0.007 RESID 20 (S): C 174.660 174.660 174.301 0.359 RESID 20 (S): CA 57.400 57.400 58.389 -0.989 RESID 20 (S): CB 63.370 63.370 63.031 0.339 RESID 20 (S): H 7.040 7.040 7.939 -0.899 RESID 21 (D): N 123.480 123.480 124.034 -0.554 RESID 21 (D): HA 4.695 4.695 4.803 -0.108 RESID 21 (D): C 176.360 176.360 175.855 0.505 RESID 21 (D): CA 55.700 55.700 54.417 1.283 RESID 21 (D): CB 40.800 40.800 42.270 -1.470 RESID 21 (D): H 8.030 8.030 7.951 0.079 RESID 22 (T): N 108.800 108.800 113.337 -4.537 RESID 22 (T): HA 4.920 4.920 4.664 0.256 RESID 22 (T): C 176.750 176.750 175.849 0.901 RESID 22 (T): CA 59.690 59.690 61.815 -2.125 RESID 22 (T): CB 71.200 71.200 70.108 1.092 RESID 22 (T): H 7.900 7.900 8.471 -0.571 RESID 23 (I): N 121.190 121.190 122.586 -1.396 RESID 23 (I): HA 3.657 3.657 3.771 -0.114 RESID 23 (I): C 179.040 179.040 177.662 1.378 RESID 23 (I): CA 62.260 62.260 61.328 0.932 RESID 23 (I): CB 34.350 34.350 36.481 -2.131 RESID 23 (I): H 8.560 8.560 8.986 -0.426 RESID 24 (E): N 120.830 120.830 120.273 0.557 RESID 24 (E): HA 3.917 3.917 3.796 0.121 RESID 24 (E): C 178.640 178.640 178.808 -0.168 RESID 24 (E): CA 60.220 60.220 59.987 0.233 RESID 24 (E): CB 28.280 28.280 29.355 -1.075 RESID 24 (E): H 9.760 9.760 8.315 1.445 RESID 25 (N): N 120.570 120.570 117.125 3.445 RESID 25 (N): HA 4.525 4.525 4.487 0.038 RESID 25 (N): C 178.380 178.380 177.951 0.429 RESID 25 (N): CA 56.060 56.060 56.128 -0.068 RESID 25 (N): CB 38.450 38.450 38.666 -0.216 RESID 25 (N): H 7.920 7.920 7.661 0.259 RESID 26 (V): N 121.710 121.710 119.237 2.473 RESID 26 (V): HA 3.397 3.397 3.612 -0.215 RESID 26 (V): C 177.950 177.950 177.671 0.279 RESID 26 (V): CA 67.660 67.660 66.354 1.306 RESID 26 (V): CB 30.840 30.840 31.434 -0.594 RESID 26 (V): H 8.070 8.070 7.502 0.568 RESID 27 (K): N 118.860 118.860 119.339 -0.479 RESID 27 (K): HA 4.580 4.580 4.195 0.385 RESID 27 (K): C 180.550 180.550 179.115 1.435 RESID 27 (K): CA 59.250 59.250 59.170 0.080 RESID 27 (K): CB 33.730 33.730 31.970 1.760 RESID 27 (K): H 8.560 8.560 7.683 0.877 RESID 28 (A): N 123.440 123.440 123.057 0.383 RESID 28 (A): HA 4.160 4.160 4.035 0.125 RESID 28 (A): C 180.300 180.300 178.788 1.512 RESID 28 (A): CA 55.370 55.370 55.566 -0.196 RESID 28 (A): CB 17.710 17.710 18.429 -0.719 RESID 28 (A): H 8.060 8.060 8.141 -0.081 RESID 29 (K): N 119.940 119.940 120.268 -0.328 RESID 29 (K): HA 4.207 4.207 4.137 0.070 RESID 29 (K): C 180.320 180.320 179.363 0.957 RESID 29 (K): CA 59.650 59.650 59.551 0.099 RESID 29 (K): CB 33.290 33.290 32.148 1.143 RESID 29 (K): H 7.850 7.850 7.367 0.483 RESID 30 (I): N 121.080 121.080 118.713 2.367 RESID 30 (I): HA 3.507 3.507 3.573 -0.066 RESID 30 (I): C 178.310 178.310 177.687 0.623 RESID 30 (I): CA 66.150 66.150 64.901 1.249 RESID 30 (I): CB 36.800 36.800 37.759 -0.959 RESID 30 (I): H 8.280 8.280 8.676 -0.396 RESID 31 (Q): N 123.490 123.490 119.451 4.039 RESID 31 (Q): HA 3.829 3.829 4.045 -0.216 RESID 31 (Q): C 178.890 178.890 178.148 0.742 RESID 31 (Q): CA 60.000 60.000 58.538 1.462 RESID 31 (Q): CB 27.720 27.720 28.111 -0.391 RESID 31 (Q): H 8.580 8.580 7.547 1.033 RESID 32 (D): N 119.360 119.360 121.449 -2.089 RESID 32 (D): HA 4.354 4.354 4.296 0.058 RESID 32 (D): C 177.250 177.250 178.410 -1.160 RESID 32 (D): CA 57.190 57.190 56.963 0.227 RESID 32 (D): CB 40.580 40.580 40.440 0.140 RESID 32 (D): H 8.010 8.010 8.652 -0.642 RESID 33 (K): N 115.130 115.130 117.231 -2.101 RESID 33 (K): HA 4.337 4.337 4.279 0.058 RESID 33 (K): C 177.870 177.870 177.852 0.018 RESID 33 (K): CA 58.050 58.050 57.691 0.359 RESID 33 (K): CB 34.170 34.170 33.116 1.054 RESID 33 (K): H 7.430 7.430 7.594 -0.164 RESID 34 (E): N 113.870 113.870 114.763 -0.893 RESID 34 (E): HA 4.625 4.625 4.534 0.091 RESID 34 (E): C 177.840 177.840 176.968 0.872 RESID 34 (E): CA 55.170 55.170 55.847 -0.677 RESID 34 (E): CB 32.660 32.660 32.207 0.453 RESID 34 (E): H 8.740 8.740 7.869 0.871 RESID 35 (G): N 108.650 108.650 109.269 -0.619 RESID 35 (G): C 173.960 173.960 174.371 -0.411 RESID 35 (G): CA 46.080 46.080 45.725 0.355 RESID 35 (G): H 8.530 8.530 8.336 0.194 RESID 36 (I): N 119.880 119.880 120.986 -1.106 RESID 36 (I): HA 4.445 4.445 4.213 0.232 RESID 36 (I): C 173.590 173.590 174.127 -0.537 RESID 36 (I): CA 57.750 57.750 58.308 -0.558 RESID 36 (I): CB 40.580 40.580 37.850 2.729 RESID 36 (I): H 6.150 6.150 7.564 -1.414 RESID 37 (P): HA 4.634 4.634 4.958 -0.324 RESID 37 (P): C 176.940 176.940 176.246 0.694 RESID 37 (P): CA 61.660 61.660 61.486 0.173 RESID 37 (P): CB 31.850 31.850 31.638 0.212 RESID 38 (P): HA 4.117 4.117 4.195 -0.078 RESID 38 (P): C 178.320 178.320 178.803 -0.483 RESID 38 (P): CA 66.260 66.260 65.403 0.857 RESID 38 (P): CB 32.890 32.890 31.904 0.987 RESID 39 (D): N 113.380 113.380 115.824 -2.444 RESID 39 (D): HA 4.430 4.430 4.394 0.036 RESID 39 (D): C 177.090 177.090 177.192 -0.102 RESID 39 (D): CA 55.640 55.640 56.499 -0.859 RESID 39 (D): CB 39.540 39.540 40.306 -0.766 RESID 39 (D): H 8.550 8.550 8.896 -0.346 RESID 40 (Q): N 116.780 116.780 115.197 1.583 RESID 40 (Q): HA 4.464 4.464 4.865 -0.401 RESID 40 (Q): C 175.380 175.380 175.234 0.146 RESID 40 (Q): CA 55.640 55.640 55.063 0.577 RESID 40 (Q): CB 30.140 30.140 31.419 -1.278 RESID 40 (Q): H 7.820 7.820 7.591 0.229 RESID 41 (Q): N 117.720 117.720 120.412 -2.692 RESID 41 (Q): HA 4.244 4.244 4.456 -0.212 RESID 41 (Q): C 176.300 176.300 175.314 0.986 RESID 41 (Q): CA 56.470 56.470 56.263 0.207 RESID 41 (Q): CB 31.650 31.650 29.834 1.816 RESID 41 (Q): H 7.480 7.480 7.413 0.067 RESID 42 (R): N 122.680 122.680 123.265 -0.585 RESID 42 (R): HA 4.500 4.500 4.791 -0.291 RESID 42 (R): C 174.050 174.050 174.528 -0.478 RESID 42 (R): CA 55.050 55.050 54.299 0.751 RESID 42 (R): CB 31.750 31.750 32.091 -0.341 RESID 42 (R): H 8.530 8.530 8.330 0.200 RESID 43 (L): N 124.040 124.040 126.319 -2.279 RESID 43 (L): C 175.290 175.290 176.054 -0.764 RESID 43 (L): CA 52.980 52.980 54.144 -1.164 RESID 43 (L): CB 45.790 45.790 42.928 2.862 RESID 43 (L): H 8.820 8.820 8.926 -0.106 RESID 44 (I): N 121.920 121.920 121.164 0.756 RESID 44 (I): HA 4.992 4.992 5.353 -0.361 RESID 44 (I): C 176.060 176.060 173.705 2.355 RESID 44 (I): CA 58.980 58.980 59.265 -0.285 RESID 44 (I): CB 41.420 41.420 41.914 -0.494 RESID 44 (I): H 9.030 9.030 8.923 0.107 RESID 45 (F): N 125.390 125.390 128.275 -2.885 RESID 45 (F): HA 5.045 5.045 5.025 0.020 RESID 45 (F): C 174.470 174.470 174.387 0.083 RESID 45 (F): CA 57.020 57.020 57.431 -0.411 RESID 45 (F): CB 43.760 43.760 42.783 0.977 RESID 45 (F): H 8.830 8.830 8.772 0.058 RESID 46 (A): N 132.200 132.200 129.849 2.351 RESID 46 (A): HA 3.690 3.690 3.653 0.037 RESID 46 (A): C 177.290 177.290 177.604 -0.314 RESID 46 (A): CA 52.540 52.540 52.853 -0.313 RESID 46 (A): CB 16.570 16.570 16.660 -0.090 RESID 46 (A): H 8.810 8.810 8.699 0.111 RESID 47 (G): N 102.340 102.340 104.228 -1.888 RESID 47 (G): C 173.810 173.810 174.283 -0.473 RESID 47 (G): CA 45.350 45.350 45.633 -0.283 RESID 47 (G): H 8.130 8.130 8.480 -0.350 RESID 48 (K): N 121.570 121.570 120.632 0.938 RESID 48 (K): HA 4.622 4.622 4.602 0.020 RESID 48 (K): C 174.700 174.700 175.130 -0.430 RESID 48 (K): CA 54.550 54.550 54.892 -0.342 RESID 48 (K): CB 34.530 34.530 35.014 -0.484 RESID 48 (K): H 7.980 7.980 7.612 0.368 RESID 49 (Q): N 122.410 122.410 125.017 -2.607 RESID 49 (Q): HA 4.560 4.560 4.546 0.014 RESID 49 (Q): C 175.670 175.670 175.433 0.237 RESID 49 (Q): CA 55.740 55.740 56.284 -0.544 RESID 49 (Q): CB 29.000 29.000 29.618 -0.618 RESID 49 (Q): H 8.600 8.600 8.589 0.011 RESID 50 (L): N 125.520 125.520 126.212 -0.692 RESID 50 (L): HA 4.090 4.090 4.147 -0.057 RESID 50 (L): C 176.660 176.660 176.602 0.058 RESID 50 (L): CA 54.240 54.240 53.973 0.267 RESID 50 (L): CB 41.570 41.570 42.002 -0.432 RESID 50 (L): H 8.530 8.530 8.558 -0.028 RESID 51 (E): N 122.940 122.940 124.592 -1.652 RESID 51 (E): HA 4.488 4.488 4.359 0.129 RESID 51 (E): C 175.870 175.870 177.065 -1.195 RESID 51 (E): CA 55.960 55.960 56.400 -0.440 RESID 51 (E): CB 31.570 31.570 31.680 -0.110 RESID 51 (E): H 8.400 8.400 8.655 -0.255 RESID 52 (D): N 120.030 120.030 126.498 -6.468 RESID 52 (D): HA 4.359 4.359 4.508 -0.149 RESID 52 (D): C 177.330 177.330 177.346 -0.016 RESID 52 (D): CA 56.960 56.960 57.301 -0.341 RESID 52 (D): CB 40.850 40.850 41.012 -0.162 RESID 52 (D): H 8.160 8.160 8.818 -0.658 RESID 53 (G): N 106.660 106.660 106.619 0.041 RESID 53 (G): C 174.870 174.870 174.761 0.109 RESID 53 (G): CA 45.170 45.170 45.115 0.055 RESID 53 (G): H 9.390 9.390 8.261 1.129 RESID 54 (R): N 119.050 119.050 121.520 -2.470 RESID 54 (R): HA 4.695 4.695 4.553 0.142 RESID 54 (R): C 175.350 175.350 175.514 -0.164 RESID 54 (R): CA 54.390 54.390 54.772 -0.382 RESID 54 (R): CB 32.650 32.650 31.676 0.974 RESID 54 (R): H 7.460 7.460 7.513 -0.053 RESID 55 (T): N 108.400 108.400 110.703 -2.303 RESID 55 (T): HA 5.240 5.240 5.155 0.085 RESID 55 (T): C 176.560 176.560 175.684 0.876 RESID 55 (T): CA 59.690 59.690 59.867 -0.177 RESID 55 (T): CB 72.260 72.260 71.759 0.501 RESID 55 (T): H 8.730 8.730 8.602 0.128 RESID 56 (L): N 117.920 117.920 121.495 -3.575 RESID 56 (L): HA 4.060 4.060 3.965 0.095 RESID 56 (L): C 180.810 180.810 178.874 1.936 RESID 56 (L): CA 58.710 58.710 58.306 0.404 RESID 56 (L): CB 40.370 40.370 41.746 -1.376 RESID 56 (L): H 8.140 8.140 8.565 -0.425 RESID 57 (S): N 113.330 113.330 115.461 -2.131 RESID 57 (S): HA 4.370 4.370 4.081 0.289 RESID 57 (S): C 178.310 178.310 176.569 1.741 RESID 57 (S): CA 61.080 61.080 62.565 -1.484 RESID 57 (S): CB 62.530 62.530 62.599 -0.069 RESID 57 (S): H 8.470 8.470 8.311 0.159 RESID 58 (D): N 124.190 124.190 120.055 4.135 RESID 58 (D): HA 4.296 4.296 4.266 0.030 RESID 58 (D): C 177.400 177.400 176.473 0.927 RESID 58 (D): CA 57.180 57.180 56.614 0.566 RESID 58 (D): CB 40.100 40.100 40.444 -0.344 RESID 58 (D): H 7.930 7.930 7.877 0.053 RESID 59 (Y): N 115.510 115.510 115.169 0.341 RESID 59 (Y): HA 4.670 4.670 4.611 0.059 RESID 59 (Y): C 174.700 174.700 174.863 -0.163 RESID 59 (Y): CA 58.250 58.250 56.879 1.371 RESID 59 (Y): CB 40.070 40.070 39.330 0.740 RESID 59 (Y): H 7.250 7.250 7.171 0.079 RESID 60 (N): N 115.900 115.900 118.337 -2.437 RESID 60 (N): HA 4.355 4.355 4.374 -0.019 RESID 60 (N): C 174.340 174.340 174.566 -0.226 RESID 60 (N): CA 54.120 54.120 54.397 -0.277 RESID 60 (N): CB 37.410 37.410 37.700 -0.290 RESID 60 (N): H 8.150 8.150 8.301 -0.151 RESID 61 (I): N 118.600 118.600 119.583 -0.983 RESID 61 (I): HA 3.393 3.393 4.046 -0.653 RESID 61 (I): C 174.610 174.610 175.170 -0.560 RESID 61 (I): CA 62.420 62.420 61.906 0.514 RESID 61 (I): CB 36.740 36.740 37.170 -0.430 RESID 61 (I): H 7.250 7.250 8.194 -0.944 RESID 62 (Q): N 124.740 124.740 126.807 -2.067 RESID 62 (Q): HA 4.506 4.506 4.678 -0.172 RESID 62 (Q): C 175.970 175.970 175.530 0.440 RESID 62 (Q): CA 53.660 53.660 53.668 -0.008 RESID 62 (Q): CB 31.650 31.650 30.353 1.297 RESID 62 (Q): H 7.610 7.610 8.060 -0.450 RESID 63 (K): N 120.300 120.300 119.426 0.874 RESID 63 (K): HA 4.001 4.001 4.040 -0.039 RESID 63 (K): C 175.810 175.810 176.487 -0.677 RESID 63 (K): CA 57.790 57.790 58.015 -0.225 RESID 63 (K): CB 32.650 32.650 31.765 0.885 RESID 63 (K): H 8.490 8.490 8.427 0.063 RESID 64 (E): N 113.950 113.950 119.857 -5.907 RESID 64 (E): HA 3.465 3.465 3.657 -0.192 RESID 64 (E): C 175.250 175.250 175.763 -0.513 RESID 64 (E): CA 57.890 57.890 57.719 0.171 RESID 64 (E): CB 25.900 25.900 27.732 -1.832 RESID 64 (E): H 9.280 9.280 8.867 0.413 RESID 65 (S): N 114.730 114.730 115.572 -0.842 RESID 65 (S): HA 4.640 4.640 4.471 0.169 RESID 65 (S): C 172.160 172.160 174.264 -2.104 RESID 65 (S): CA 60.890 60.890 60.086 0.804 RESID 65 (S): CB 64.910 64.910 63.610 1.300 RESID 65 (S): H 7.670 7.670 7.552 0.118 RESID 66 (T): N 117.110 117.110 122.618 -5.508 RESID 66 (T): HA 5.270 5.270 4.481 0.789 RESID 66 (T): C 173.950 173.950 173.912 0.038 RESID 66 (T): CA 62.340 62.340 63.115 -0.776 RESID 66 (T): CB 70.080 70.080 69.497 0.583 RESID 66 (T): H 8.730 8.730 8.553 0.177 RESID 67 (L): N 127.110 127.110 127.726 -0.616 RESID 67 (L): HA 5.060 5.060 4.687 0.373 RESID 67 (L): C 175.770 175.770 175.649 0.121 RESID 67 (L): CA 53.900 53.900 53.881 0.019 RESID 67 (L): CB 44.260 44.260 44.125 0.135 RESID 67 (L): H 9.410 9.410 8.702 0.708 RESID 68 (H): N 118.380 118.380 118.104 0.276 RESID 68 (H): HA 5.240 5.240 5.389 -0.149 RESID 68 (H): C 173.150 173.150 174.346 -1.196 RESID 68 (H): CA 55.000 55.000 55.085 -0.085 RESID 68 (H): CB 30.530 30.530 33.272 -2.742 RESID 68 (H): H 9.230 9.230 9.113 0.117 RESID 69 (L): N 124.460 124.460 121.630 2.830 RESID 69 (L): HA 5.190 5.190 5.056 0.134 RESID 69 (L): C 175.270 175.270 174.458 0.812 RESID 69 (L): CA 53.890 53.890 55.246 -1.356 RESID 69 (L): CB 44.380 44.380 44.487 -0.107 RESID 69 (L): H 8.340 8.340 8.062 0.278 RESID 70 (V): N 126.940 126.940 125.715 1.225 RESID 70 (V): HA 4.350 4.350 4.543 -0.193 RESID 70 (V): C 174.000 174.000 174.341 -0.341 RESID 70 (V): CA 60.800 60.800 60.389 0.411 RESID 70 (V): CB 34.910 34.910 36.187 -1.277 RESID 70 (V): H 9.200 9.200 7.986 1.214 RESID 71 (L): N 123.130 123.130 123.288 -0.158 RESID 71 (L): HA 5.060 5.060 5.378 -0.318 RESID 71 (L): C 177.830 177.830 176.892 0.938 RESID 71 (L): CA 53.940 53.940 53.510 0.430 RESID 71 (L): CB 42.850 42.850 44.099 -1.249 RESID 71 (L): H 8.120 8.120 8.268 -0.148 RESID 72 (R): N 123.490 123.490 121.135 2.355 RESID 72 (R): HA 4.301 4.301 4.687 -0.386 RESID 72 (R): C 175.350 175.350 176.291 -0.941 RESID 72 (R): CA 55.610 55.610 54.025 1.585 RESID 72 (R): CB 31.350 31.350 33.070 -1.720 RESID 72 (R): H 8.580 8.580 8.617 -0.037 N HA C CA CB H RESID 3 (I): -3.898 -0.012 -0.959 0.589 1.143 0.480 RESID 4 (F): 0.341 0.299 -0.020 -0.456 -0.595 0.536 RESID 5 (V): -0.072 -0.014 -0.029 -0.567 -0.193 0.890 RESID 6 (K): -1.220 0.138 0.078 -0.373 1.225 0.192 RESID 7 (T): -2.469 0.716 0.118 -2.034 0.935 0.289 RESID 8 (L): -0.253 0.161 0.346 -0.295 1.991 0.461 RESID 9 (T): -2.827 0.090 0.323 -0.778 -0.043 -0.459 RESID 10 (G): -2.470 ----- 0.354 0.457 ----- 0.068 RESID 11 (K): 0.524 0.106 0.669 -0.989 -0.182 -0.358 RESID 12 (T): 3.105 -0.491 0.355 1.629 -1.507 0.684 RESID 13 (I): 2.920 0.137 0.472 -0.756 -1.125 1.063 RESID 14 (T): -1.126 0.186 0.645 -0.345 0.050 0.160 RESID 15 (L): -3.165 0.126 -0.436 -0.734 2.122 0.693 RESID 16 (E): -1.641 0.451 -0.456 -0.530 -0.014 -0.446 RESID 17 (V): -4.628 -0.146 -0.796 -0.940 1.829 0.480 RESID 18 (E): 1.222 0.242 1.893 -0.595 -1.873 0.125 RESID 19 (P): ----- -0.302 -1.925 1.009 -0.072 ----- RESID 20 (S): -6.639 0.007 0.359 -0.989 0.339 -0.899 RESID 21 (D): -0.554 -0.108 0.505 1.283 -1.470 0.079 RESID 22 (T): -4.537 0.256 0.901 -2.125 1.092 -0.571 RESID 23 (I): -1.396 -0.114 1.378 0.932 -2.131 -0.426 RESID 24 (E): 0.557 0.121 -0.168 0.233 -1.075 1.445 RESID 25 (N): 3.445 0.038 0.429 -0.068 -0.216 0.259 RESID 26 (V): 2.473 -0.215 0.279 1.306 -0.594 0.568 RESID 27 (K): -0.479 0.385 1.435 0.080 1.760 0.877 RESID 28 (A): 0.383 0.125 1.512 -0.196 -0.719 -0.081 RESID 29 (K): -0.328 0.070 0.957 0.099 1.143 0.483 RESID 30 (I): 2.367 -0.066 0.623 1.249 -0.959 -0.396 RESID 31 (Q): 4.039 -0.216 0.742 1.462 -0.391 1.033 RESID 32 (D): -2.089 0.058 -1.160 0.227 0.140 -0.642 RESID 33 (K): -2.101 0.058 0.018 0.359 1.054 -0.164 RESID 34 (E): -0.893 0.091 0.872 -0.677 0.453 0.871 RESID 35 (G): -0.619 ----- -0.411 0.355 ----- 0.194 RESID 36 (I): -1.106 0.232 -0.537 -0.558 2.729 -1.414 RESID 37 (P): ----- -0.324 0.694 0.173 0.212 ----- RESID 38 (P): ----- -0.078 -0.483 0.857 0.987 ----- RESID 39 (D): -2.444 0.036 -0.102 -0.859 -0.766 -0.346 RESID 40 (Q): 1.583 -0.401 0.146 0.577 -1.278 0.229 RESID 41 (Q): -2.692 -0.212 0.986 0.207 1.816 0.067 RESID 42 (R): -0.585 -0.291 -0.478 0.751 -0.341 0.200 RESID 43 (L): -2.279 ----- -0.764 -1.164 2.862 -0.106 RESID 44 (I): 0.756 -0.361 2.355 -0.285 -0.494 0.107 RESID 45 (F): -2.885 0.020 0.083 -0.411 0.977 0.058 RESID 46 (A): 2.351 0.037 -0.314 -0.313 -0.090 0.111 RESID 47 (G): -1.888 ----- -0.473 -0.283 ----- -0.350 RESID 48 (K): 0.938 0.020 -0.430 -0.342 -0.484 0.368 RESID 49 (Q): -2.607 0.014 0.237 -0.544 -0.618 0.011 RESID 50 (L): -0.692 -0.057 0.058 0.267 -0.432 -0.028 RESID 51 (E): -1.652 0.129 -1.195 -0.440 -0.110 -0.255 RESID 52 (D): -6.468 -0.149 -0.016 -0.341 -0.162 -0.658 RESID 53 (G): 0.041 ----- 0.109 0.055 ----- 1.129 RESID 54 (R): -2.470 0.142 -0.164 -0.382 0.974 -0.053 RESID 55 (T): -2.303 0.085 0.876 -0.177 0.501 0.128 RESID 56 (L): -3.575 0.095 1.936 0.404 -1.376 -0.425 RESID 57 (S): -2.131 0.289 1.741 -1.484 -0.069 0.159 RESID 58 (D): 4.135 0.030 0.927 0.566 -0.344 0.053 RESID 59 (Y): 0.341 0.059 -0.163 1.371 0.740 0.079 RESID 60 (N): -2.437 -0.019 -0.226 -0.277 -0.290 -0.151 RESID 61 (I): -0.983 -0.653 -0.560 0.514 -0.430 -0.944 RESID 62 (Q): -2.067 -0.172 0.440 -0.008 1.297 -0.450 RESID 63 (K): 0.874 -0.039 -0.677 -0.225 0.885 0.063 RESID 64 (E): -5.907 -0.192 -0.513 0.171 -1.832 0.413 RESID 65 (S): -0.842 0.169 -2.104 0.804 1.300 0.118 RESID 66 (T): -5.508 0.789 0.038 -0.776 0.583 0.177 RESID 67 (L): -0.616 0.373 0.121 0.019 0.135 0.708 RESID 68 (H): 0.276 -0.149 -1.196 -0.085 -2.742 0.117 RESID 69 (L): 2.830 0.134 0.812 -1.356 -0.107 0.278 RESID 70 (V): 1.225 -0.193 -0.341 0.411 -1.277 1.214 RESID 71 (L): -0.158 -0.318 0.938 0.430 -1.249 -0.148 RESID 72 (R): 2.355 -0.386 -0.941 1.585 -1.720 -0.037 DATA CS_STAT_INFO N RMS: 2.568 ppm Count: 68 Average Difference: 0.826 +/- 2.450 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 74 Average Difference: -0.049 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 71 Average Difference: -0.151 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 0.795 ppm Count: 71 Average Difference: 0.036 +/- 0.800 ppm DATA CS_STAT_INFO CB RMS: 1.158 ppm Count: 67 Average Difference: -0.030 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 68 Average Difference: -0.125 +/- 0.533 ppm ############################################################################ For conformer 61: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 118.586 4.634 RESID 2 (Q): HA 5.249 5.249 5.366 -0.117 RESID 2 (Q): C 175.920 175.920 175.235 0.685 RESID 2 (Q): CA 55.080 55.080 54.228 0.852 RESID 2 (Q): CB 30.760 30.760 31.211 -0.451 RESID 2 (Q): H 8.900 8.900 8.241 0.659 RESID 3 (I): N 115.340 115.340 116.463 -1.123 RESID 3 (I): HA 4.213 4.213 4.459 -0.246 RESID 3 (I): C 172.450 172.450 173.909 -1.459 RESID 3 (I): CA 59.570 59.570 59.250 0.320 RESID 3 (I): CB 42.210 42.210 40.801 1.409 RESID 3 (I): H 8.320 8.320 8.731 -0.411 RESID 4 (F): N 118.110 118.110 119.260 -1.150 RESID 4 (F): HA 5.630 5.630 4.970 0.660 RESID 4 (F): C 175.320 175.320 175.208 0.112 RESID 4 (F): CA 55.210 55.210 56.401 -1.190 RESID 4 (F): CB 41.480 41.480 41.784 -0.304 RESID 4 (F): H 8.610 8.610 8.674 -0.064 RESID 5 (V): N 121.000 121.000 120.787 0.213 RESID 5 (V): HA 4.725 4.725 5.125 -0.400 RESID 5 (V): C 174.870 174.870 174.476 0.394 RESID 5 (V): CA 60.620 60.620 60.984 -0.364 RESID 5 (V): CB 34.230 34.230 34.681 -0.451 RESID 5 (V): H 9.300 9.300 8.412 0.888 RESID 6 (K): N 127.520 127.520 129.121 -1.601 RESID 6 (K): HA 5.367 5.367 5.160 0.207 RESID 6 (K): C 177.140 177.140 176.260 0.880 RESID 6 (K): CA 54.520 54.520 54.639 -0.119 RESID 6 (K): CB 35.050 35.050 35.149 -0.099 RESID 6 (K): H 8.820 8.820 8.984 -0.164 RESID 7 (T): N 115.400 115.400 117.543 -2.143 RESID 7 (T): HA 4.970 4.970 4.531 0.439 RESID 7 (T): C 176.910 176.910 175.853 1.057 RESID 7 (T): CA 60.470 60.470 60.671 -0.201 RESID 7 (T): CB 70.630 70.630 70.496 0.134 RESID 7 (T): H 8.730 8.730 8.921 -0.191 RESID 8 (L): N 121.330 121.330 121.653 -0.323 RESID 8 (L): HA 4.310 4.310 4.165 0.145 RESID 8 (L): C 178.800 178.800 177.578 1.222 RESID 8 (L): CA 57.580 57.580 57.066 0.514 RESID 8 (L): CB 41.970 41.970 41.979 -0.009 RESID 8 (L): H 9.100 9.100 8.842 0.258 RESID 9 (T): N 105.590 105.590 109.287 -3.697 RESID 9 (T): HA 4.428 4.428 4.318 0.110 RESID 9 (T): C 175.520 175.520 175.492 0.028 RESID 9 (T): CA 61.400 61.400 61.816 -0.416 RESID 9 (T): CB 69.140 69.140 69.302 -0.162 RESID 9 (T): H 7.630 7.630 7.553 0.077 RESID 10 (G): N 108.890 108.890 111.559 -2.669 RESID 10 (G): C 174.070 174.070 174.357 -0.287 RESID 10 (G): CA 45.460 45.460 45.075 0.385 RESID 10 (G): H 7.810 7.810 7.576 0.234 RESID 11 (K): N 121.600 121.600 121.632 -0.032 RESID 11 (K): HA 4.361 4.361 4.169 0.192 RESID 11 (K): C 175.940 175.940 175.355 0.585 RESID 11 (K): CA 56.280 56.280 57.216 -0.936 RESID 11 (K): CB 33.200 33.200 32.963 0.237 RESID 11 (K): H 7.280 7.280 7.561 -0.281 RESID 12 (T): N 120.440 120.440 114.242 6.198 RESID 12 (T): HA 5.046 5.046 5.425 -0.379 RESID 12 (T): C 174.320 174.320 174.038 0.282 RESID 12 (T): CA 62.390 62.390 61.255 1.135 RESID 12 (T): CB 69.910 69.910 71.419 -1.509 RESID 12 (T): H 8.650 8.650 8.111 0.539 RESID 13 (I): N 127.110 127.110 121.513 5.597 RESID 13 (I): HA 4.544 4.544 4.813 -0.269 RESID 13 (I): C 175.220 175.220 174.736 0.484 RESID 13 (I): CA 59.980 59.980 59.141 0.839 RESID 13 (I): CB 40.950 40.950 41.686 -0.736 RESID 13 (I): H 9.450 9.450 8.788 0.662 RESID 14 (T): N 121.520 121.520 120.972 0.548 RESID 14 (T): HA 4.964 4.964 4.560 0.404 RESID 14 (T): C 173.790 173.790 173.561 0.229 RESID 14 (T): CA 61.940 61.940 62.459 -0.519 RESID 14 (T): CB 69.650 69.650 69.549 0.101 RESID 14 (T): H 8.710 8.710 8.338 0.372 RESID 15 (L): N 124.800 124.800 125.999 -1.199 RESID 15 (L): HA 4.780 4.780 4.674 0.106 RESID 15 (L): C 174.670 174.670 175.730 -1.060 RESID 15 (L): CA 52.830 52.830 53.121 -0.291 RESID 15 (L): CB 47.070 47.070 42.802 4.268 RESID 15 (L): H 8.710 8.710 8.118 0.592 RESID 16 (E): N 122.160 122.160 123.957 -1.797 RESID 16 (E): HA 4.917 4.917 4.957 -0.040 RESID 16 (E): C 175.860 175.860 176.056 -0.196 RESID 16 (E): CA 54.820 54.820 55.920 -1.101 RESID 16 (E): CB 29.450 29.450 30.586 -1.136 RESID 16 (E): H 8.140 8.140 8.831 -0.691 RESID 17 (V): N 117.210 117.210 120.191 -2.981 RESID 17 (V): HA 4.714 4.714 4.728 -0.014 RESID 17 (V): C 174.160 174.160 175.057 -0.897 RESID 17 (V): CA 58.430 58.430 58.896 -0.466 RESID 17 (V): CB 36.400 36.400 35.568 0.832 RESID 17 (V): H 8.900 8.900 8.944 -0.044 RESID 18 (E): N 118.990 118.990 119.924 -0.934 RESID 18 (E): HA 5.079 5.079 4.880 0.199 RESID 18 (E): C 176.160 176.160 174.822 1.338 RESID 18 (E): CA 52.720 52.720 52.616 0.104 RESID 18 (E): CB 30.310 30.310 30.768 -0.458 RESID 18 (E): H 8.640 8.640 8.246 0.394 RESID 19 (P): HA 4.141 4.141 4.367 -0.226 RESID 19 (P): C 175.310 175.310 177.155 -1.845 RESID 19 (P): CA 65.470 65.470 64.882 0.588 RESID 19 (P): CB 31.950 31.950 31.810 0.140 RESID 20 (S): N 103.400 103.400 109.673 -6.273 RESID 20 (S): HA 4.370 4.370 4.340 0.030 RESID 20 (S): C 174.660 174.660 174.490 0.170 RESID 20 (S): CA 57.400 57.400 58.213 -0.813 RESID 20 (S): CB 63.370 63.370 63.075 0.295 RESID 20 (S): H 7.040 7.040 7.833 -0.793 RESID 21 (D): N 123.480 123.480 123.824 -0.344 RESID 21 (D): HA 4.695 4.695 4.642 0.053 RESID 21 (D): C 176.360 176.360 176.293 0.067 RESID 21 (D): CA 55.700 55.700 56.118 -0.418 RESID 21 (D): CB 40.800 40.800 42.318 -1.518 RESID 21 (D): H 8.030 8.030 7.811 0.219 RESID 22 (T): N 108.800 108.800 113.258 -4.458 RESID 22 (T): HA 4.920 4.920 4.509 0.411 RESID 22 (T): C 176.750 176.750 175.509 1.241 RESID 22 (T): CA 59.690 59.690 60.813 -1.123 RESID 22 (T): CB 71.200 71.200 70.673 0.527 RESID 22 (T): H 7.900 7.900 8.276 -0.376 RESID 23 (I): N 121.190 121.190 120.974 0.216 RESID 23 (I): HA 3.657 3.657 3.922 -0.265 RESID 23 (I): C 179.040 179.040 177.668 1.372 RESID 23 (I): CA 62.260 62.260 61.876 0.384 RESID 23 (I): CB 34.350 34.350 36.650 -2.300 RESID 23 (I): H 8.560 8.560 8.520 0.040 RESID 24 (E): N 120.830 120.830 121.389 -0.559 RESID 24 (E): HA 3.917 3.917 4.025 -0.108 RESID 24 (E): C 178.640 178.640 178.500 0.140 RESID 24 (E): CA 60.220 60.220 59.962 0.258 RESID 24 (E): CB 28.280 28.280 29.452 -1.172 RESID 24 (E): H 9.760 9.760 8.030 1.730 RESID 25 (N): N 120.570 120.570 117.193 3.377 RESID 25 (N): HA 4.525 4.525 4.530 -0.005 RESID 25 (N): C 178.380 178.380 177.882 0.498 RESID 25 (N): CA 56.060 56.060 55.302 0.758 RESID 25 (N): CB 38.450 38.450 38.639 -0.189 RESID 25 (N): H 7.920 7.920 7.704 0.216 RESID 26 (V): N 121.710 121.710 121.165 0.545 RESID 26 (V): HA 3.397 3.397 3.557 -0.160 RESID 26 (V): C 177.950 177.950 177.520 0.430 RESID 26 (V): CA 67.660 67.660 66.888 0.772 RESID 26 (V): CB 30.840 30.840 31.637 -0.797 RESID 26 (V): H 8.070 8.070 8.013 0.057 RESID 27 (K): N 118.860 118.860 119.622 -0.762 RESID 27 (K): HA 4.580 4.580 4.156 0.424 RESID 27 (K): C 180.550 180.550 178.742 1.808 RESID 27 (K): CA 59.250 59.250 59.577 -0.327 RESID 27 (K): CB 33.730 33.730 32.189 1.541 RESID 27 (K): H 8.560 8.560 7.770 0.790 RESID 28 (A): N 123.440 123.440 120.541 2.899 RESID 28 (A): HA 4.160 4.160 4.146 0.014 RESID 28 (A): C 180.300 180.300 178.956 1.344 RESID 28 (A): CA 55.370 55.370 54.337 1.032 RESID 28 (A): CB 17.710 17.710 18.305 -0.595 RESID 28 (A): H 8.060 8.060 7.864 0.196 RESID 29 (K): N 119.940 119.940 120.475 -0.535 RESID 29 (K): HA 4.207 4.207 4.050 0.157 RESID 29 (K): C 180.320 180.320 178.795 1.525 RESID 29 (K): CA 59.650 59.650 59.405 0.245 RESID 29 (K): CB 33.290 33.290 32.419 0.871 RESID 29 (K): H 7.850 7.850 7.907 -0.057 RESID 30 (I): N 121.080 121.080 120.563 0.517 RESID 30 (I): HA 3.507 3.507 3.616 -0.109 RESID 30 (I): C 178.310 178.310 177.569 0.741 RESID 30 (I): CA 66.150 66.150 65.498 0.652 RESID 30 (I): CB 36.800 36.800 37.479 -0.679 RESID 30 (I): H 8.280 8.280 7.951 0.329 RESID 31 (Q): N 123.490 123.490 118.806 4.684 RESID 31 (Q): HA 3.829 3.829 4.017 -0.188 RESID 31 (Q): C 178.890 178.890 177.962 0.928 RESID 31 (Q): CA 60.000 60.000 58.675 1.325 RESID 31 (Q): CB 27.720 27.720 28.667 -0.947 RESID 31 (Q): H 8.580 8.580 8.276 0.304 RESID 32 (D): N 119.360 119.360 120.326 -0.966 RESID 32 (D): HA 4.354 4.354 4.470 -0.116 RESID 32 (D): C 177.250 177.250 178.050 -0.800 RESID 32 (D): CA 57.190 57.190 56.586 0.604 RESID 32 (D): CB 40.580 40.580 41.040 -0.460 RESID 32 (D): H 8.010 8.010 7.774 0.236 RESID 33 (K): N 115.130 115.130 118.435 -3.305 RESID 33 (K): HA 4.337 4.337 4.216 0.121 RESID 33 (K): C 177.870 177.870 178.206 -0.336 RESID 33 (K): CA 58.050 58.050 58.954 -0.904 RESID 33 (K): CB 34.170 34.170 33.489 0.681 RESID 33 (K): H 7.430 7.430 8.054 -0.624 RESID 34 (E): N 113.870 113.870 114.198 -0.328 RESID 34 (E): HA 4.625 4.625 4.544 0.081 RESID 34 (E): C 177.840 177.840 176.845 0.995 RESID 34 (E): CA 55.170 55.170 55.705 -0.535 RESID 34 (E): CB 32.660 32.660 31.989 0.671 RESID 34 (E): H 8.740 8.740 7.963 0.777 RESID 35 (G): N 108.650 108.650 107.990 0.660 RESID 35 (G): C 173.960 173.960 174.595 -0.635 RESID 35 (G): CA 46.080 46.080 45.682 0.398 RESID 35 (G): H 8.530 8.530 7.971 0.559 RESID 36 (I): N 119.880 119.880 122.703 -2.823 RESID 36 (I): HA 4.445 4.445 4.301 0.144 RESID 36 (I): C 173.590 173.590 174.086 -0.496 RESID 36 (I): CA 57.750 57.750 58.384 -0.634 RESID 36 (I): CB 40.580 40.580 38.147 2.433 RESID 36 (I): H 6.150 6.150 7.672 -1.522 RESID 37 (P): HA 4.634 4.634 4.549 0.085 RESID 37 (P): C 176.940 176.940 176.033 0.907 RESID 37 (P): CA 61.660 61.660 61.741 -0.081 RESID 37 (P): CB 31.850 31.850 31.165 0.685 RESID 38 (P): HA 4.117 4.117 4.079 0.038 RESID 38 (P): C 178.320 178.320 178.511 -0.191 RESID 38 (P): CA 66.260 66.260 65.957 0.303 RESID 38 (P): CB 32.890 32.890 31.874 1.016 RESID 39 (D): N 113.380 113.380 115.614 -2.234 RESID 39 (D): HA 4.430 4.430 4.312 0.118 RESID 39 (D): C 177.090 177.090 178.036 -0.946 RESID 39 (D): CA 55.640 55.640 57.202 -1.562 RESID 39 (D): CB 39.540 39.540 40.373 -0.833 RESID 39 (D): H 8.550 8.550 8.771 -0.221 RESID 40 (Q): N 116.780 116.780 117.107 -0.327 RESID 40 (Q): HA 4.464 4.464 4.316 0.148 RESID 40 (Q): C 175.380 175.380 175.994 -0.614 RESID 40 (Q): CA 55.640 55.640 56.437 -0.797 RESID 40 (Q): CB 30.140 30.140 29.691 0.449 RESID 40 (Q): H 7.820 7.820 7.562 0.258 RESID 41 (Q): N 117.720 117.720 119.462 -1.742 RESID 41 (Q): HA 4.244 4.244 4.440 -0.196 RESID 41 (Q): C 176.300 176.300 175.170 1.130 RESID 41 (Q): CA 56.470 56.470 56.078 0.393 RESID 41 (Q): CB 31.650 31.650 29.465 2.185 RESID 41 (Q): H 7.480 7.480 7.656 -0.176 RESID 42 (R): N 122.680 122.680 123.476 -0.796 RESID 42 (R): HA 4.500 4.500 4.676 -0.176 RESID 42 (R): C 174.050 174.050 174.575 -0.525 RESID 42 (R): CA 55.050 55.050 55.146 -0.096 RESID 42 (R): CB 31.750 31.750 33.961 -2.211 RESID 42 (R): H 8.530 8.530 8.090 0.440 RESID 43 (L): N 124.040 124.040 121.337 2.703 RESID 43 (L): C 175.290 175.290 174.570 0.720 RESID 43 (L): CA 52.980 52.980 53.873 -0.893 RESID 43 (L): CB 45.790 45.790 45.200 0.590 RESID 43 (L): H 8.820 8.820 8.649 0.171 RESID 44 (I): N 121.920 121.920 123.010 -1.090 RESID 44 (I): HA 4.992 4.992 5.068 -0.076 RESID 44 (I): C 176.060 176.060 174.400 1.660 RESID 44 (I): CA 58.980 58.980 60.081 -1.101 RESID 44 (I): CB 41.420 41.420 41.231 0.189 RESID 44 (I): H 9.030 9.030 7.998 1.032 RESID 45 (F): N 125.390 125.390 128.646 -3.256 RESID 45 (F): HA 5.045 5.045 5.058 -0.013 RESID 45 (F): C 174.470 174.470 174.284 0.186 RESID 45 (F): CA 57.020 57.020 56.010 1.010 RESID 45 (F): CB 43.760 43.760 42.942 0.818 RESID 45 (F): H 8.830 8.830 8.937 -0.107 RESID 46 (A): N 132.200 132.200 130.157 2.043 RESID 46 (A): HA 3.690 3.690 3.694 -0.004 RESID 46 (A): C 177.290 177.290 177.780 -0.490 RESID 46 (A): CA 52.540 52.540 52.390 0.150 RESID 46 (A): CB 16.570 16.570 16.328 0.242 RESID 46 (A): H 8.810 8.810 8.982 -0.172 RESID 47 (G): N 102.340 102.340 105.286 -2.946 RESID 47 (G): C 173.810 173.810 174.400 -0.590 RESID 47 (G): CA 45.350 45.350 45.288 0.062 RESID 47 (G): H 8.130 8.130 8.614 -0.484 RESID 48 (K): N 121.570 121.570 122.000 -0.430 RESID 48 (K): HA 4.622 4.622 4.409 0.213 RESID 48 (K): C 174.700 174.700 175.380 -0.680 RESID 48 (K): CA 54.550 54.550 54.960 -0.410 RESID 48 (K): CB 34.530 34.530 33.391 1.139 RESID 48 (K): H 7.980 7.980 7.503 0.477 RESID 49 (Q): N 122.410 122.410 125.409 -2.999 RESID 49 (Q): HA 4.560 4.560 4.141 0.419 RESID 49 (Q): C 175.670 175.670 175.135 0.535 RESID 49 (Q): CA 55.740 55.740 56.261 -0.521 RESID 49 (Q): CB 29.000 29.000 28.946 0.054 RESID 49 (Q): H 8.600 8.600 8.684 -0.084 RESID 50 (L): N 125.520 125.520 130.176 -4.656 RESID 50 (L): HA 4.090 4.090 3.863 0.227 RESID 50 (L): C 176.660 176.660 175.379 1.281 RESID 50 (L): CA 54.240 54.240 53.795 0.445 RESID 50 (L): CB 41.570 41.570 41.671 -0.101 RESID 50 (L): H 8.530 8.530 8.965 -0.435 RESID 51 (E): N 122.940 122.940 123.978 -1.038 RESID 51 (E): HA 4.488 4.488 4.526 -0.038 RESID 51 (E): C 175.870 175.870 177.219 -1.349 RESID 51 (E): CA 55.960 55.960 55.132 0.828 RESID 51 (E): CB 31.570 31.570 32.433 -0.863 RESID 51 (E): H 8.400 8.400 8.164 0.236 RESID 52 (D): N 120.030 120.030 123.106 -3.076 RESID 52 (D): HA 4.359 4.359 4.582 -0.223 RESID 52 (D): C 177.330 177.330 178.339 -1.009 RESID 52 (D): CA 56.960 56.960 57.434 -0.474 RESID 52 (D): CB 40.850 40.850 40.782 0.068 RESID 52 (D): H 8.160 8.160 8.818 -0.658 RESID 53 (G): N 106.660 106.660 107.810 -1.150 RESID 53 (G): C 174.870 174.870 174.223 0.647 RESID 53 (G): CA 45.170 45.170 45.139 0.031 RESID 53 (G): H 9.390 9.390 8.393 0.997 RESID 54 (R): N 119.050 119.050 120.304 -1.254 RESID 54 (R): HA 4.695 4.695 4.528 0.167 RESID 54 (R): C 175.350 175.350 176.052 -0.702 RESID 54 (R): CA 54.390 54.390 53.528 0.862 RESID 54 (R): CB 32.650 32.650 31.860 0.790 RESID 54 (R): H 7.460 7.460 7.627 -0.167 RESID 55 (T): N 108.400 108.400 113.695 -5.295 RESID 55 (T): HA 5.240 5.240 4.857 0.383 RESID 55 (T): C 176.560 176.560 176.145 0.415 RESID 55 (T): CA 59.690 59.690 60.708 -1.018 RESID 55 (T): CB 72.260 72.260 70.608 1.652 RESID 55 (T): H 8.730 8.730 8.011 0.719 RESID 56 (L): N 117.920 117.920 122.929 -5.009 RESID 56 (L): HA 4.060 4.060 3.882 0.178 RESID 56 (L): C 180.810 180.810 179.061 1.749 RESID 56 (L): CA 58.710 58.710 58.643 0.067 RESID 56 (L): CB 40.370 40.370 41.197 -0.827 RESID 56 (L): H 8.140 8.140 8.610 -0.470 RESID 57 (S): N 113.330 113.330 113.587 -0.257 RESID 57 (S): HA 4.370 4.370 4.182 0.188 RESID 57 (S): C 178.310 178.310 177.094 1.216 RESID 57 (S): CA 61.080 61.080 61.267 -0.188 RESID 57 (S): CB 62.530 62.530 62.280 0.250 RESID 57 (S): H 8.470 8.470 8.180 0.290 RESID 58 (D): N 124.190 124.190 124.175 0.015 RESID 58 (D): HA 4.296 4.296 4.306 -0.010 RESID 58 (D): C 177.400 177.400 177.736 -0.336 RESID 58 (D): CA 57.180 57.180 57.037 0.143 RESID 58 (D): CB 40.100 40.100 40.537 -0.437 RESID 58 (D): H 7.930 7.930 7.686 0.243 RESID 59 (Y): N 115.510 115.510 116.121 -0.611 RESID 59 (Y): HA 4.670 4.670 4.543 0.127 RESID 59 (Y): C 174.700 174.700 175.363 -0.663 RESID 59 (Y): CA 58.250 58.250 57.010 1.240 RESID 59 (Y): CB 40.070 40.070 37.711 2.359 RESID 59 (Y): H 7.250 7.250 7.580 -0.330 RESID 60 (N): N 115.900 115.900 117.906 -2.006 RESID 60 (N): HA 4.355 4.355 4.446 -0.091 RESID 60 (N): C 174.340 174.340 174.274 0.066 RESID 60 (N): CA 54.120 54.120 54.708 -0.588 RESID 60 (N): CB 37.410 37.410 37.247 0.163 RESID 60 (N): H 8.150 8.150 7.794 0.356 RESID 61 (I): N 118.600 118.600 120.119 -1.519 RESID 61 (I): HA 3.393 3.393 3.615 -0.222 RESID 61 (I): C 174.610 174.610 174.708 -0.098 RESID 61 (I): CA 62.420 62.420 61.496 0.924 RESID 61 (I): CB 36.740 36.740 38.019 -1.279 RESID 61 (I): H 7.250 7.250 8.286 -1.036 RESID 62 (Q): N 124.740 124.740 125.144 -0.404 RESID 62 (Q): HA 4.506 4.506 4.666 -0.160 RESID 62 (Q): C 175.970 175.970 176.342 -0.372 RESID 62 (Q): CA 53.660 53.660 53.523 0.138 RESID 62 (Q): CB 31.650 31.650 31.135 0.515 RESID 62 (Q): H 7.610 7.610 8.133 -0.523 RESID 63 (K): N 120.300 120.300 120.600 -0.300 RESID 63 (K): HA 4.001 4.001 3.944 0.057 RESID 63 (K): C 175.810 175.810 177.061 -1.251 RESID 63 (K): CA 57.790 57.790 57.693 0.097 RESID 63 (K): CB 32.650 32.650 31.622 1.028 RESID 63 (K): H 8.490 8.490 8.583 -0.093 RESID 64 (E): N 113.950 113.950 118.037 -4.087 RESID 64 (E): HA 3.465 3.465 3.829 -0.364 RESID 64 (E): C 175.250 175.250 176.052 -0.802 RESID 64 (E): CA 57.890 57.890 57.791 0.099 RESID 64 (E): CB 25.900 25.900 27.748 -1.849 RESID 64 (E): H 9.280 9.280 8.509 0.771 RESID 65 (S): N 114.730 114.730 116.569 -1.839 RESID 65 (S): HA 4.640 4.640 4.543 0.097 RESID 65 (S): C 172.160 172.160 173.845 -1.685 RESID 65 (S): CA 60.890 60.890 60.251 0.639 RESID 65 (S): CB 64.910 64.910 64.138 0.772 RESID 65 (S): H 7.670 7.670 7.656 0.014 RESID 66 (T): N 117.110 117.110 120.559 -3.449 RESID 66 (T): HA 5.270 5.270 4.939 0.331 RESID 66 (T): C 173.950 173.950 174.089 -0.139 RESID 66 (T): CA 62.340 62.340 62.172 0.168 RESID 66 (T): CB 70.080 70.080 69.844 0.236 RESID 66 (T): H 8.730 8.730 8.290 0.440 RESID 67 (L): N 127.110 127.110 127.238 -0.128 RESID 67 (L): HA 5.060 5.060 5.132 -0.072 RESID 67 (L): C 175.770 175.770 175.273 0.497 RESID 67 (L): CA 53.900 53.900 54.027 -0.127 RESID 67 (L): CB 44.260 44.260 44.019 0.241 RESID 67 (L): H 9.410 9.410 9.249 0.161 RESID 68 (H): N 118.380 118.380 123.244 -4.864 RESID 68 (H): HA 5.240 5.240 5.336 -0.096 RESID 68 (H): C 173.150 173.150 175.010 -1.860 RESID 68 (H): CA 55.000 55.000 53.953 1.047 RESID 68 (H): CB 30.530 30.530 30.980 -0.450 RESID 68 (H): H 9.230 9.230 8.881 0.349 RESID 69 (L): N 124.460 124.460 128.079 -3.619 RESID 69 (L): HA 5.190 5.190 5.019 0.171 RESID 69 (L): C 175.270 175.270 174.262 1.008 RESID 69 (L): CA 53.890 53.890 53.984 -0.094 RESID 69 (L): CB 44.380 44.380 43.830 0.551 RESID 69 (L): H 8.340 8.340 7.753 0.587 RESID 70 (V): N 126.940 126.940 120.184 6.756 RESID 70 (V): HA 4.350 4.350 4.441 -0.091 RESID 70 (V): C 174.000 174.000 173.784 0.216 RESID 70 (V): CA 60.800 60.800 60.276 0.524 RESID 70 (V): CB 34.910 34.910 35.850 -0.940 RESID 70 (V): H 9.200 9.200 8.279 0.921 RESID 71 (L): N 123.130 123.130 126.115 -2.985 RESID 71 (L): HA 5.060 5.060 5.109 -0.049 RESID 71 (L): C 177.830 177.830 176.591 1.239 RESID 71 (L): CA 53.940 53.940 53.639 0.301 RESID 71 (L): CB 42.850 42.850 43.156 -0.306 RESID 71 (L): H 8.120 8.120 8.341 -0.221 RESID 72 (R): N 123.490 123.490 124.355 -0.865 RESID 72 (R): HA 4.301 4.301 4.536 -0.235 RESID 72 (R): C 175.350 175.350 175.365 -0.015 RESID 72 (R): CA 55.610 55.610 55.875 -0.265 RESID 72 (R): CB 31.350 31.350 30.906 0.444 RESID 72 (R): H 8.580 8.580 8.608 -0.028 N HA C CA CB H RESID 3 (I): -1.123 -0.246 -1.459 0.320 1.409 -0.411 RESID 4 (F): -1.150 0.660 0.112 -1.190 -0.304 -0.064 RESID 5 (V): 0.213 -0.400 0.394 -0.364 -0.451 0.888 RESID 6 (K): -1.601 0.207 0.880 -0.119 -0.099 -0.164 RESID 7 (T): -2.143 0.439 1.057 -0.201 0.134 -0.191 RESID 8 (L): -0.323 0.145 1.222 0.514 -0.009 0.258 RESID 9 (T): -3.697 0.110 0.028 -0.416 -0.162 0.077 RESID 10 (G): -2.669 ----- -0.287 0.385 ----- 0.234 RESID 11 (K): -0.032 0.192 0.585 -0.936 0.237 -0.281 RESID 12 (T): 6.198 -0.379 0.282 1.135 -1.509 0.539 RESID 13 (I): 5.597 -0.269 0.484 0.839 -0.736 0.662 RESID 14 (T): 0.548 0.404 0.229 -0.519 0.101 0.372 RESID 15 (L): -1.199 0.106 -1.060 -0.291 4.268 0.592 RESID 16 (E): -1.797 -0.040 -0.196 -1.101 -1.136 -0.691 RESID 17 (V): -2.981 -0.014 -0.897 -0.466 0.832 -0.044 RESID 18 (E): -0.934 0.199 1.338 0.104 -0.458 0.394 RESID 19 (P): ----- -0.226 -1.845 0.588 0.140 ----- RESID 20 (S): -6.273 0.030 0.170 -0.813 0.295 -0.793 RESID 21 (D): -0.344 0.053 0.067 -0.418 -1.518 0.219 RESID 22 (T): -4.458 0.411 1.241 -1.123 0.527 -0.376 RESID 23 (I): 0.216 -0.265 1.372 0.384 -2.300 0.040 RESID 24 (E): -0.559 -0.108 0.140 0.258 -1.172 1.730 RESID 25 (N): 3.377 -0.005 0.498 0.758 -0.189 0.216 RESID 26 (V): 0.545 -0.160 0.430 0.772 -0.797 0.057 RESID 27 (K): -0.762 0.424 1.808 -0.327 1.541 0.790 RESID 28 (A): 2.899 0.014 1.344 1.032 -0.595 0.196 RESID 29 (K): -0.535 0.157 1.525 0.245 0.871 -0.057 RESID 30 (I): 0.517 -0.109 0.741 0.652 -0.679 0.329 RESID 31 (Q): 4.684 -0.188 0.928 1.325 -0.947 0.304 RESID 32 (D): -0.966 -0.116 -0.800 0.604 -0.460 0.236 RESID 33 (K): -3.305 0.121 -0.336 -0.904 0.681 -0.624 RESID 34 (E): -0.328 0.081 0.995 -0.535 0.671 0.777 RESID 35 (G): 0.660 ----- -0.635 0.398 ----- 0.559 RESID 36 (I): -2.823 0.144 -0.496 -0.634 2.433 -1.522 RESID 37 (P): ----- 0.085 0.907 -0.081 0.685 ----- RESID 38 (P): ----- 0.038 -0.191 0.303 1.016 ----- RESID 39 (D): -2.234 0.118 -0.946 -1.562 -0.833 -0.221 RESID 40 (Q): -0.327 0.148 -0.614 -0.797 0.449 0.258 RESID 41 (Q): -1.742 -0.196 1.130 0.393 2.185 -0.176 RESID 42 (R): -0.796 -0.176 -0.525 -0.096 -2.211 0.440 RESID 43 (L): 2.703 ----- 0.720 -0.893 0.590 0.171 RESID 44 (I): -1.090 -0.076 1.660 -1.101 0.189 1.032 RESID 45 (F): -3.256 -0.013 0.186 1.010 0.818 -0.107 RESID 46 (A): 2.043 -0.004 -0.490 0.150 0.242 -0.172 RESID 47 (G): -2.946 ----- -0.590 0.062 ----- -0.484 RESID 48 (K): -0.430 0.213 -0.680 -0.410 1.139 0.477 RESID 49 (Q): -2.999 0.419 0.535 -0.521 0.054 -0.084 RESID 50 (L): -4.656 0.227 1.281 0.445 -0.101 -0.435 RESID 51 (E): -1.038 -0.038 -1.349 0.828 -0.863 0.236 RESID 52 (D): -3.076 -0.223 -1.009 -0.474 0.068 -0.658 RESID 53 (G): -1.150 ----- 0.647 0.031 ----- 0.997 RESID 54 (R): -1.254 0.167 -0.702 0.862 0.790 -0.167 RESID 55 (T): -5.295 0.383 0.415 -1.018 1.652 0.719 RESID 56 (L): -5.009 0.178 1.749 0.067 -0.827 -0.470 RESID 57 (S): -0.257 0.188 1.216 -0.188 0.250 0.290 RESID 58 (D): 0.015 -0.010 -0.336 0.143 -0.437 0.243 RESID 59 (Y): -0.611 0.127 -0.663 1.240 2.359 -0.330 RESID 60 (N): -2.006 -0.091 0.066 -0.588 0.163 0.356 RESID 61 (I): -1.519 -0.222 -0.098 0.924 -1.279 -1.036 RESID 62 (Q): -0.404 -0.160 -0.372 0.138 0.515 -0.523 RESID 63 (K): -0.300 0.057 -1.251 0.097 1.028 -0.093 RESID 64 (E): -4.087 -0.364 -0.802 0.099 -1.849 0.771 RESID 65 (S): -1.839 0.097 -1.685 0.639 0.772 0.014 RESID 66 (T): -3.449 0.331 -0.139 0.168 0.236 0.440 RESID 67 (L): -0.128 -0.072 0.497 -0.127 0.241 0.161 RESID 68 (H): -4.864 -0.096 -1.860 1.047 -0.450 0.349 RESID 69 (L): -3.619 0.171 1.008 -0.094 0.551 0.587 RESID 70 (V): 6.756 -0.091 0.216 0.524 -0.940 0.921 RESID 71 (L): -2.985 -0.049 1.239 0.301 -0.306 -0.221 RESID 72 (R): -0.865 -0.235 -0.015 -0.265 0.444 -0.028 DATA CS_STAT_INFO N RMS: 2.789 ppm Count: 68 Average Difference: 0.921 +/- 2.653 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 74 Average Difference: -0.066 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.917 ppm Count: 71 Average Difference: -0.137 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 0.666 ppm Count: 71 Average Difference: -0.029 +/- 0.670 ppm DATA CS_STAT_INFO CB RMS: 1.104 ppm Count: 67 Average Difference: -0.097 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 68 Average Difference: -0.120 +/- 0.536 ppm ############################################################################ For conformer 62: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.208 2.012 RESID 2 (Q): HA 5.249 5.249 5.301 -0.052 RESID 2 (Q): C 175.920 175.920 175.059 0.861 RESID 2 (Q): CA 55.080 55.080 54.660 0.420 RESID 2 (Q): CB 30.760 30.760 30.696 0.064 RESID 2 (Q): H 8.900 8.900 8.709 0.191 RESID 3 (I): N 115.340 115.340 118.167 -2.827 RESID 3 (I): HA 4.213 4.213 4.119 0.094 RESID 3 (I): C 172.450 172.450 173.705 -1.255 RESID 3 (I): CA 59.570 59.570 59.195 0.375 RESID 3 (I): CB 42.210 42.210 40.451 1.759 RESID 3 (I): H 8.320 8.320 7.819 0.501 RESID 4 (F): N 118.110 118.110 122.266 -4.156 RESID 4 (F): HA 5.630 5.630 5.319 0.311 RESID 4 (F): C 175.320 175.320 175.536 -0.216 RESID 4 (F): CA 55.210 55.210 54.946 0.264 RESID 4 (F): CB 41.480 41.480 40.296 1.184 RESID 4 (F): H 8.610 8.610 8.108 0.502 RESID 5 (V): N 121.000 121.000 116.373 4.627 RESID 5 (V): HA 4.725 4.725 5.254 -0.529 RESID 5 (V): C 174.870 174.870 174.175 0.695 RESID 5 (V): CA 60.620 60.620 60.034 0.586 RESID 5 (V): CB 34.230 34.230 34.515 -0.285 RESID 5 (V): H 9.300 9.300 9.307 -0.007 RESID 6 (K): N 127.520 127.520 127.423 0.097 RESID 6 (K): HA 5.367 5.367 5.376 -0.009 RESID 6 (K): C 177.140 177.140 175.672 1.468 RESID 6 (K): CA 54.520 54.520 54.086 0.435 RESID 6 (K): CB 35.050 35.050 36.784 -1.734 RESID 6 (K): H 8.820 8.820 9.338 -0.518 RESID 7 (T): N 115.400 115.400 114.542 0.858 RESID 7 (T): HA 4.970 4.970 4.873 0.097 RESID 7 (T): C 176.910 176.910 175.669 1.241 RESID 7 (T): CA 60.470 60.470 60.400 0.070 RESID 7 (T): CB 70.630 70.630 71.767 -1.137 RESID 7 (T): H 8.730 8.730 8.612 0.118 RESID 8 (L): N 121.330 121.330 124.321 -2.991 RESID 8 (L): HA 4.310 4.310 4.148 0.162 RESID 8 (L): C 178.800 178.800 177.081 1.719 RESID 8 (L): CA 57.580 57.580 57.665 -0.085 RESID 8 (L): CB 41.970 41.970 42.308 -0.338 RESID 8 (L): H 9.100 9.100 9.258 -0.158 RESID 9 (T): N 105.590 105.590 107.396 -1.806 RESID 9 (T): HA 4.428 4.428 4.196 0.232 RESID 9 (T): C 175.520 175.520 175.429 0.091 RESID 9 (T): CA 61.400 61.400 62.871 -1.471 RESID 9 (T): CB 69.140 69.140 68.274 0.866 RESID 9 (T): H 7.630 7.630 7.873 -0.243 RESID 10 (G): N 108.890 108.890 109.456 -0.566 RESID 10 (G): C 174.070 174.070 173.472 0.598 RESID 10 (G): CA 45.460 45.460 44.603 0.857 RESID 10 (G): H 7.810 7.810 7.580 0.230 RESID 11 (K): N 121.600 121.600 122.871 -1.271 RESID 11 (K): HA 4.361 4.361 4.538 -0.177 RESID 11 (K): C 175.940 175.940 175.347 0.593 RESID 11 (K): CA 56.280 56.280 55.168 1.112 RESID 11 (K): CB 33.200 33.200 33.832 -0.632 RESID 11 (K): H 7.280 7.280 8.130 -0.850 RESID 12 (T): N 120.440 120.440 121.633 -1.193 RESID 12 (T): HA 5.046 5.046 4.391 0.655 RESID 12 (T): C 174.320 174.320 173.925 0.395 RESID 12 (T): CA 62.390 62.390 62.532 -0.142 RESID 12 (T): CB 69.910 69.910 69.587 0.323 RESID 12 (T): H 8.650 8.650 8.461 0.189 RESID 13 (I): N 127.110 127.110 126.783 0.327 RESID 13 (I): HA 4.544 4.544 4.415 0.129 RESID 13 (I): C 175.220 175.220 174.628 0.592 RESID 13 (I): CA 59.980 59.980 60.504 -0.524 RESID 13 (I): CB 40.950 40.950 41.629 -0.679 RESID 13 (I): H 9.450 9.450 8.602 0.848 RESID 14 (T): N 121.520 121.520 120.777 0.743 RESID 14 (T): HA 4.964 4.964 5.014 -0.050 RESID 14 (T): C 173.790 173.790 173.742 0.048 RESID 14 (T): CA 61.940 61.940 62.062 -0.122 RESID 14 (T): CB 69.650 69.650 70.293 -0.643 RESID 14 (T): H 8.710 8.710 8.362 0.348 RESID 15 (L): N 124.800 124.800 125.969 -1.169 RESID 15 (L): HA 4.780 4.780 4.749 0.031 RESID 15 (L): C 174.670 174.670 175.174 -0.504 RESID 15 (L): CA 52.830 52.830 53.570 -0.740 RESID 15 (L): CB 47.070 47.070 46.030 1.040 RESID 15 (L): H 8.710 8.710 8.915 -0.205 RESID 16 (E): N 122.160 122.160 122.768 -0.608 RESID 16 (E): HA 4.917 4.917 4.553 0.364 RESID 16 (E): C 175.860 175.860 175.914 -0.054 RESID 16 (E): CA 54.820 54.820 55.725 -0.905 RESID 16 (E): CB 29.450 29.450 30.411 -0.961 RESID 16 (E): H 8.140 8.140 8.668 -0.528 RESID 17 (V): N 117.210 117.210 121.145 -3.935 RESID 17 (V): HA 4.714 4.714 4.856 -0.142 RESID 17 (V): C 174.160 174.160 174.622 -0.462 RESID 17 (V): CA 58.430 58.430 59.096 -0.666 RESID 17 (V): CB 36.400 36.400 36.071 0.329 RESID 17 (V): H 8.900 8.900 8.498 0.402 RESID 18 (E): N 118.990 118.990 119.382 -0.392 RESID 18 (E): HA 5.079 5.079 4.875 0.204 RESID 18 (E): C 176.160 176.160 175.173 0.987 RESID 18 (E): CA 52.720 52.720 53.110 -0.390 RESID 18 (E): CB 30.310 30.310 32.576 -2.266 RESID 18 (E): H 8.640 8.640 8.345 0.295 RESID 19 (P): HA 4.141 4.141 4.297 -0.156 RESID 19 (P): C 175.310 175.310 177.687 -2.377 RESID 19 (P): CA 65.470 65.470 65.173 0.297 RESID 19 (P): CB 31.950 31.950 31.969 -0.019 RESID 20 (S): N 103.400 103.400 110.290 -6.890 RESID 20 (S): HA 4.370 4.370 4.354 0.016 RESID 20 (S): C 174.660 174.660 174.450 0.210 RESID 20 (S): CA 57.400 57.400 58.321 -0.921 RESID 20 (S): CB 63.370 63.370 62.968 0.402 RESID 20 (S): H 7.040 7.040 7.954 -0.914 RESID 21 (D): N 123.480 123.480 125.260 -1.780 RESID 21 (D): HA 4.695 4.695 4.624 0.071 RESID 21 (D): C 176.360 176.360 175.985 0.375 RESID 21 (D): CA 55.700 55.700 55.289 0.411 RESID 21 (D): CB 40.800 40.800 41.410 -0.610 RESID 21 (D): H 8.030 8.030 7.966 0.064 RESID 22 (T): N 108.800 108.800 114.183 -5.383 RESID 22 (T): HA 4.920 4.920 4.487 0.433 RESID 22 (T): C 176.750 176.750 176.101 0.649 RESID 22 (T): CA 59.690 59.690 62.227 -2.537 RESID 22 (T): CB 71.200 71.200 69.617 1.583 RESID 22 (T): H 7.900 7.900 8.451 -0.551 RESID 23 (I): N 121.190 121.190 123.116 -1.926 RESID 23 (I): HA 3.657 3.657 3.737 -0.080 RESID 23 (I): C 179.040 179.040 177.687 1.353 RESID 23 (I): CA 62.260 62.260 62.411 -0.151 RESID 23 (I): CB 34.350 34.350 36.236 -1.886 RESID 23 (I): H 8.560 8.560 8.938 -0.378 RESID 24 (E): N 120.830 120.830 120.405 0.425 RESID 24 (E): HA 3.917 3.917 3.845 0.072 RESID 24 (E): C 178.640 178.640 178.522 0.118 RESID 24 (E): CA 60.220 60.220 59.983 0.237 RESID 24 (E): CB 28.280 28.280 29.397 -1.117 RESID 24 (E): H 9.760 9.760 7.942 1.818 RESID 25 (N): N 120.570 120.570 118.047 2.523 RESID 25 (N): HA 4.525 4.525 4.478 0.047 RESID 25 (N): C 178.380 178.380 178.094 0.286 RESID 25 (N): CA 56.060 56.060 56.110 -0.050 RESID 25 (N): CB 38.450 38.450 38.252 0.198 RESID 25 (N): H 7.920 7.920 7.679 0.241 RESID 26 (V): N 121.710 121.710 120.116 1.594 RESID 26 (V): HA 3.397 3.397 3.621 -0.224 RESID 26 (V): C 177.950 177.950 177.919 0.031 RESID 26 (V): CA 67.660 67.660 66.756 0.904 RESID 26 (V): CB 30.840 30.840 31.517 -0.677 RESID 26 (V): H 8.070 8.070 7.903 0.167 RESID 27 (K): N 118.860 118.860 119.886 -1.026 RESID 27 (K): HA 4.580 4.580 4.276 0.304 RESID 27 (K): C 180.550 180.550 178.970 1.580 RESID 27 (K): CA 59.250 59.250 59.321 -0.071 RESID 27 (K): CB 33.730 33.730 32.376 1.354 RESID 27 (K): H 8.560 8.560 7.843 0.717 RESID 28 (A): N 123.440 123.440 122.608 0.832 RESID 28 (A): HA 4.160 4.160 4.122 0.038 RESID 28 (A): C 180.300 180.300 179.213 1.087 RESID 28 (A): CA 55.370 55.370 55.079 0.291 RESID 28 (A): CB 17.710 17.710 18.310 -0.600 RESID 28 (A): H 8.060 8.060 8.585 -0.525 RESID 29 (K): N 119.940 119.940 119.585 0.355 RESID 29 (K): HA 4.207 4.207 4.064 0.143 RESID 29 (K): C 180.320 180.320 179.105 1.215 RESID 29 (K): CA 59.650 59.650 59.525 0.125 RESID 29 (K): CB 33.290 33.290 32.438 0.852 RESID 29 (K): H 7.850 7.850 7.465 0.385 RESID 30 (I): N 121.080 121.080 120.734 0.346 RESID 30 (I): HA 3.507 3.507 3.554 -0.047 RESID 30 (I): C 178.310 178.310 177.384 0.926 RESID 30 (I): CA 66.150 66.150 66.078 0.072 RESID 30 (I): CB 36.800 36.800 37.868 -1.068 RESID 30 (I): H 8.280 8.280 8.397 -0.117 RESID 31 (Q): N 123.490 123.490 119.104 4.386 RESID 31 (Q): HA 3.829 3.829 4.009 -0.180 RESID 31 (Q): C 178.890 178.890 178.545 0.345 RESID 31 (Q): CA 60.000 60.000 58.963 1.037 RESID 31 (Q): CB 27.720 27.720 28.510 -0.790 RESID 31 (Q): H 8.580 8.580 8.196 0.384 RESID 32 (D): N 119.360 119.360 120.308 -0.948 RESID 32 (D): HA 4.354 4.354 4.395 -0.041 RESID 32 (D): C 177.250 177.250 177.749 -0.499 RESID 32 (D): CA 57.190 57.190 56.811 0.379 RESID 32 (D): CB 40.580 40.580 40.813 -0.233 RESID 32 (D): H 8.010 8.010 8.281 -0.271 RESID 33 (K): N 115.130 115.130 119.131 -4.001 RESID 33 (K): HA 4.337 4.337 4.156 0.181 RESID 33 (K): C 177.870 177.870 178.374 -0.504 RESID 33 (K): CA 58.050 58.050 58.207 -0.157 RESID 33 (K): CB 34.170 34.170 32.971 1.199 RESID 33 (K): H 7.430 7.430 7.790 -0.360 RESID 34 (E): N 113.870 113.870 113.932 -0.062 RESID 34 (E): HA 4.625 4.625 4.501 0.124 RESID 34 (E): C 177.840 177.840 177.151 0.689 RESID 34 (E): CA 55.170 55.170 56.037 -0.867 RESID 34 (E): CB 32.660 32.660 32.313 0.347 RESID 34 (E): H 8.740 8.740 8.278 0.462 RESID 35 (G): N 108.650 108.650 108.596 0.054 RESID 35 (G): C 173.960 173.960 174.308 -0.348 RESID 35 (G): CA 46.080 46.080 45.525 0.555 RESID 35 (G): H 8.530 8.530 7.968 0.562 RESID 36 (I): N 119.880 119.880 120.543 -0.663 RESID 36 (I): HA 4.445 4.445 4.272 0.173 RESID 36 (I): C 173.590 173.590 174.163 -0.573 RESID 36 (I): CA 57.750 57.750 57.291 0.459 RESID 36 (I): CB 40.580 40.580 36.931 3.649 RESID 36 (I): H 6.150 6.150 7.748 -1.598 RESID 37 (P): HA 4.634 4.634 4.867 -0.233 RESID 37 (P): C 176.940 176.940 176.167 0.773 RESID 37 (P): CA 61.660 61.660 60.985 0.675 RESID 37 (P): CB 31.850 31.850 31.294 0.556 RESID 38 (P): HA 4.117 4.117 4.087 0.030 RESID 38 (P): C 178.320 178.320 178.706 -0.386 RESID 38 (P): CA 66.260 66.260 66.470 -0.210 RESID 38 (P): CB 32.890 32.890 31.865 1.025 RESID 39 (D): N 113.380 113.380 116.158 -2.778 RESID 39 (D): HA 4.430 4.430 4.358 0.072 RESID 39 (D): C 177.090 177.090 177.979 -0.889 RESID 39 (D): CA 55.640 55.640 57.553 -1.913 RESID 39 (D): CB 39.540 39.540 40.472 -0.932 RESID 39 (D): H 8.550 8.550 8.820 -0.270 RESID 40 (Q): N 116.780 116.780 117.562 -0.782 RESID 40 (Q): HA 4.464 4.464 4.287 0.177 RESID 40 (Q): C 175.380 175.380 175.884 -0.504 RESID 40 (Q): CA 55.640 55.640 56.313 -0.673 RESID 40 (Q): CB 30.140 30.140 29.599 0.541 RESID 40 (Q): H 7.820 7.820 7.839 -0.019 RESID 41 (Q): N 117.720 117.720 120.014 -2.294 RESID 41 (Q): HA 4.244 4.244 4.773 -0.529 RESID 41 (Q): C 176.300 176.300 174.908 1.392 RESID 41 (Q): CA 56.470 56.470 55.419 1.051 RESID 41 (Q): CB 31.650 31.650 29.000 2.650 RESID 41 (Q): H 7.480 7.480 7.450 0.030 RESID 42 (R): N 122.680 122.680 125.781 -3.101 RESID 42 (R): HA 4.500 4.500 4.521 -0.021 RESID 42 (R): C 174.050 174.050 174.367 -0.317 RESID 42 (R): CA 55.050 55.050 55.258 -0.208 RESID 42 (R): CB 31.750 31.750 31.827 -0.077 RESID 42 (R): H 8.530 8.530 9.053 -0.523 RESID 43 (L): N 124.040 124.040 126.861 -2.821 RESID 43 (L): C 175.290 175.290 175.715 -0.425 RESID 43 (L): CA 52.980 52.980 53.835 -0.855 RESID 43 (L): CB 45.790 45.790 43.324 2.466 RESID 43 (L): H 8.820 8.820 8.753 0.067 RESID 44 (I): N 121.920 121.920 121.726 0.194 RESID 44 (I): HA 4.992 4.992 5.137 -0.145 RESID 44 (I): C 176.060 176.060 174.667 1.393 RESID 44 (I): CA 58.980 58.980 59.955 -0.975 RESID 44 (I): CB 41.420 41.420 41.697 -0.277 RESID 44 (I): H 9.030 9.030 9.193 -0.163 RESID 45 (F): N 125.390 125.390 126.710 -1.320 RESID 45 (F): HA 5.045 5.045 5.009 0.036 RESID 45 (F): C 174.470 174.470 174.474 -0.004 RESID 45 (F): CA 57.020 57.020 56.741 0.279 RESID 45 (F): CB 43.760 43.760 42.873 0.886 RESID 45 (F): H 8.830 8.830 8.496 0.334 RESID 46 (A): N 132.200 132.200 129.395 2.805 RESID 46 (A): HA 3.690 3.690 3.690 0.000 RESID 46 (A): C 177.290 177.290 177.773 -0.483 RESID 46 (A): CA 52.540 52.540 52.635 -0.095 RESID 46 (A): CB 16.570 16.570 16.664 -0.094 RESID 46 (A): H 8.810 8.810 8.917 -0.107 RESID 47 (G): N 102.340 102.340 104.254 -1.914 RESID 47 (G): C 173.810 173.810 174.264 -0.454 RESID 47 (G): CA 45.350 45.350 44.969 0.381 RESID 47 (G): H 8.130 8.130 8.635 -0.505 RESID 48 (K): N 121.570 121.570 121.473 0.097 RESID 48 (K): HA 4.622 4.622 4.587 0.035 RESID 48 (K): C 174.700 174.700 175.325 -0.625 RESID 48 (K): CA 54.550 54.550 54.749 -0.199 RESID 48 (K): CB 34.530 34.530 33.814 0.716 RESID 48 (K): H 7.980 7.980 7.761 0.219 RESID 49 (Q): N 122.410 122.410 124.575 -2.165 RESID 49 (Q): HA 4.560 4.560 4.310 0.250 RESID 49 (Q): C 175.670 175.670 175.126 0.544 RESID 49 (Q): CA 55.740 55.740 56.448 -0.708 RESID 49 (Q): CB 29.000 29.000 29.301 -0.301 RESID 49 (Q): H 8.600 8.600 8.486 0.114 RESID 50 (L): N 125.520 125.520 128.045 -2.525 RESID 50 (L): HA 4.090 4.090 4.284 -0.194 RESID 50 (L): C 176.660 176.660 175.187 1.473 RESID 50 (L): CA 54.240 54.240 53.903 0.337 RESID 50 (L): CB 41.570 41.570 43.531 -1.961 RESID 50 (L): H 8.530 8.530 8.729 -0.199 RESID 51 (E): N 122.940 122.940 121.610 1.330 RESID 51 (E): HA 4.488 4.488 4.540 -0.052 RESID 51 (E): C 175.870 175.870 176.400 -0.530 RESID 51 (E): CA 55.960 55.960 55.555 0.405 RESID 51 (E): CB 31.570 31.570 33.511 -1.941 RESID 51 (E): H 8.400 8.400 8.564 -0.164 RESID 52 (D): N 120.030 120.030 125.206 -5.176 RESID 52 (D): HA 4.359 4.359 4.601 -0.242 RESID 52 (D): C 177.330 177.330 177.204 0.126 RESID 52 (D): CA 56.960 56.960 56.327 0.633 RESID 52 (D): CB 40.850 40.850 40.961 -0.111 RESID 52 (D): H 8.160 8.160 8.757 -0.597 RESID 53 (G): N 106.660 106.660 106.208 0.452 RESID 53 (G): C 174.870 174.870 174.826 0.044 RESID 53 (G): CA 45.170 45.170 44.673 0.497 RESID 53 (G): H 9.390 9.390 8.534 0.856 RESID 54 (R): N 119.050 119.050 120.132 -1.082 RESID 54 (R): HA 4.695 4.695 4.383 0.312 RESID 54 (R): C 175.350 175.350 175.654 -0.304 RESID 54 (R): CA 54.390 54.390 54.906 -0.516 RESID 54 (R): CB 32.650 32.650 31.110 1.540 RESID 54 (R): H 7.460 7.460 7.364 0.096 RESID 55 (T): N 108.400 108.400 111.300 -2.900 RESID 55 (T): HA 5.240 5.240 5.030 0.210 RESID 55 (T): C 176.560 176.560 176.196 0.364 RESID 55 (T): CA 59.690 59.690 59.941 -0.251 RESID 55 (T): CB 72.260 72.260 70.676 1.584 RESID 55 (T): H 8.730 8.730 8.310 0.420 RESID 56 (L): N 117.920 117.920 120.720 -2.800 RESID 56 (L): HA 4.060 4.060 3.781 0.279 RESID 56 (L): C 180.810 180.810 178.725 2.085 RESID 56 (L): CA 58.710 58.710 58.568 0.142 RESID 56 (L): CB 40.370 40.370 41.264 -0.894 RESID 56 (L): H 8.140 8.140 8.284 -0.144 RESID 57 (S): N 113.330 113.330 115.066 -1.736 RESID 57 (S): HA 4.370 4.370 4.091 0.279 RESID 57 (S): C 178.310 178.310 176.825 1.485 RESID 57 (S): CA 61.080 61.080 62.326 -1.246 RESID 57 (S): CB 62.530 62.530 62.599 -0.069 RESID 57 (S): H 8.470 8.470 7.914 0.556 RESID 58 (D): N 124.190 124.190 122.107 2.083 RESID 58 (D): HA 4.296 4.296 4.317 -0.021 RESID 58 (D): C 177.400 177.400 177.780 -0.380 RESID 58 (D): CA 57.180 57.180 57.030 0.150 RESID 58 (D): CB 40.100 40.100 40.518 -0.418 RESID 58 (D): H 7.930 7.930 7.582 0.348 RESID 59 (Y): N 115.510 115.510 115.896 -0.386 RESID 59 (Y): HA 4.670 4.670 4.706 -0.036 RESID 59 (Y): C 174.700 174.700 174.924 -0.224 RESID 59 (Y): CA 58.250 58.250 56.587 1.663 RESID 59 (Y): CB 40.070 40.070 37.355 2.715 RESID 59 (Y): H 7.250 7.250 7.235 0.015 RESID 60 (N): N 115.900 115.900 115.745 0.155 RESID 60 (N): HA 4.355 4.355 4.411 -0.056 RESID 60 (N): C 174.340 174.340 174.069 0.271 RESID 60 (N): CA 54.120 54.120 54.293 -0.173 RESID 60 (N): CB 37.410 37.410 37.286 0.124 RESID 60 (N): H 8.150 8.150 8.029 0.121 RESID 61 (I): N 118.600 118.600 120.842 -2.242 RESID 61 (I): HA 3.393 3.393 4.048 -0.655 RESID 61 (I): C 174.610 174.610 175.024 -0.414 RESID 61 (I): CA 62.420 62.420 61.258 1.162 RESID 61 (I): CB 36.740 36.740 38.002 -1.262 RESID 61 (I): H 7.250 7.250 7.993 -0.743 RESID 62 (Q): N 124.740 124.740 128.011 -3.271 RESID 62 (Q): HA 4.506 4.506 4.565 -0.059 RESID 62 (Q): C 175.970 175.970 175.543 0.427 RESID 62 (Q): CA 53.660 53.660 53.720 -0.060 RESID 62 (Q): CB 31.650 31.650 30.146 1.504 RESID 62 (Q): H 7.610 7.610 8.258 -0.648 RESID 63 (K): N 120.300 120.300 121.463 -1.163 RESID 63 (K): HA 4.001 4.001 3.880 0.121 RESID 63 (K): C 175.810 175.810 176.334 -0.524 RESID 63 (K): CA 57.790 57.790 57.794 -0.004 RESID 63 (K): CB 32.650 32.650 31.770 0.880 RESID 63 (K): H 8.490 8.490 8.385 0.105 RESID 64 (E): N 113.950 113.950 117.063 -3.113 RESID 64 (E): HA 3.465 3.465 3.541 -0.076 RESID 64 (E): C 175.250 175.250 175.458 -0.208 RESID 64 (E): CA 57.890 57.890 58.302 -0.412 RESID 64 (E): CB 25.900 25.900 27.545 -1.645 RESID 64 (E): H 9.280 9.280 8.620 0.660 RESID 65 (S): N 114.730 114.730 117.068 -2.338 RESID 65 (S): HA 4.640 4.640 4.455 0.185 RESID 65 (S): C 172.160 172.160 173.976 -1.816 RESID 65 (S): CA 60.890 60.890 59.383 1.507 RESID 65 (S): CB 64.910 64.910 63.344 1.566 RESID 65 (S): H 7.670 7.670 7.544 0.126 RESID 66 (T): N 117.110 117.110 121.557 -4.447 RESID 66 (T): HA 5.270 5.270 4.438 0.832 RESID 66 (T): C 173.950 173.950 174.666 -0.716 RESID 66 (T): CA 62.340 62.340 64.016 -1.676 RESID 66 (T): CB 70.080 70.080 69.505 0.575 RESID 66 (T): H 8.730 8.730 8.386 0.344 RESID 67 (L): N 127.110 127.110 127.882 -0.772 RESID 67 (L): HA 5.060 5.060 4.604 0.456 RESID 67 (L): C 175.770 175.770 175.725 0.045 RESID 67 (L): CA 53.900 53.900 53.734 0.166 RESID 67 (L): CB 44.260 44.260 44.029 0.231 RESID 67 (L): H 9.410 9.410 9.171 0.239 RESID 68 (H): N 118.380 118.380 122.986 -4.606 RESID 68 (H): HA 5.240 5.240 5.102 0.138 RESID 68 (H): C 173.150 173.150 173.432 -0.282 RESID 68 (H): CA 55.000 55.000 53.999 1.001 RESID 68 (H): CB 30.530 30.530 31.410 -0.879 RESID 68 (H): H 9.230 9.230 8.963 0.267 RESID 69 (L): N 124.460 124.460 130.403 -5.943 RESID 69 (L): HA 5.190 5.190 5.046 0.144 RESID 69 (L): C 175.270 175.270 174.499 0.771 RESID 69 (L): CA 53.890 53.890 54.127 -0.236 RESID 69 (L): CB 44.380 44.380 43.750 0.630 RESID 69 (L): H 8.340 8.340 8.652 -0.312 RESID 70 (V): N 126.940 126.940 127.221 -0.281 RESID 70 (V): HA 4.350 4.350 4.330 0.020 RESID 70 (V): C 174.000 174.000 174.385 -0.385 RESID 70 (V): CA 60.800 60.800 60.825 -0.025 RESID 70 (V): CB 34.910 34.910 34.985 -0.075 RESID 70 (V): H 9.200 9.200 9.083 0.117 RESID 71 (L): N 123.130 123.130 125.940 -2.810 RESID 71 (L): HA 5.060 5.060 4.960 0.100 RESID 71 (L): C 177.830 177.830 177.509 0.321 RESID 71 (L): CA 53.940 53.940 53.969 -0.029 RESID 71 (L): CB 42.850 42.850 42.663 0.187 RESID 71 (L): H 8.120 8.120 8.693 -0.573 RESID 72 (R): N 123.490 123.490 125.710 -2.220 RESID 72 (R): HA 4.301 4.301 4.254 0.047 RESID 72 (R): C 175.350 175.350 175.933 -0.583 RESID 72 (R): CA 55.610 55.610 56.376 -0.766 RESID 72 (R): CB 31.350 31.350 28.190 3.160 RESID 72 (R): H 8.580 8.580 8.714 -0.134 N HA C CA CB H RESID 3 (I): -2.827 0.094 -1.255 0.375 1.759 0.501 RESID 4 (F): -4.156 0.311 -0.216 0.264 1.184 0.502 RESID 5 (V): 4.627 -0.529 0.695 0.586 -0.285 -0.007 RESID 6 (K): 0.097 -0.009 1.468 0.435 -1.734 -0.518 RESID 7 (T): 0.858 0.097 1.241 0.070 -1.137 0.118 RESID 8 (L): -2.991 0.162 1.719 -0.085 -0.338 -0.158 RESID 9 (T): -1.806 0.232 0.091 -1.471 0.866 -0.243 RESID 10 (G): -0.566 ----- 0.598 0.857 ----- 0.230 RESID 11 (K): -1.271 -0.177 0.593 1.112 -0.632 -0.850 RESID 12 (T): -1.193 0.655 0.395 -0.142 0.323 0.189 RESID 13 (I): 0.327 0.129 0.592 -0.524 -0.679 0.848 RESID 14 (T): 0.743 -0.050 0.048 -0.122 -0.643 0.348 RESID 15 (L): -1.169 0.031 -0.504 -0.740 1.040 -0.205 RESID 16 (E): -0.608 0.364 -0.054 -0.905 -0.961 -0.528 RESID 17 (V): -3.935 -0.142 -0.462 -0.666 0.329 0.402 RESID 18 (E): -0.392 0.204 0.987 -0.390 -2.266 0.295 RESID 19 (P): ----- -0.156 -2.377 0.297 -0.019 ----- RESID 20 (S): -6.890 0.016 0.210 -0.921 0.402 -0.914 RESID 21 (D): -1.780 0.071 0.375 0.411 -0.610 0.064 RESID 22 (T): -5.383 0.433 0.649 -2.537 1.583 -0.551 RESID 23 (I): -1.926 -0.080 1.353 -0.151 -1.886 -0.378 RESID 24 (E): 0.425 0.072 0.118 0.237 -1.117 1.818 RESID 25 (N): 2.523 0.047 0.286 -0.050 0.198 0.241 RESID 26 (V): 1.594 -0.224 0.031 0.904 -0.677 0.167 RESID 27 (K): -1.026 0.304 1.580 -0.071 1.354 0.717 RESID 28 (A): 0.832 0.038 1.087 0.291 -0.600 -0.525 RESID 29 (K): 0.355 0.143 1.215 0.125 0.852 0.385 RESID 30 (I): 0.346 -0.047 0.926 0.072 -1.068 -0.117 RESID 31 (Q): 4.386 -0.180 0.345 1.037 -0.790 0.384 RESID 32 (D): -0.948 -0.041 -0.499 0.379 -0.233 -0.271 RESID 33 (K): -4.001 0.181 -0.504 -0.157 1.199 -0.360 RESID 34 (E): -0.062 0.124 0.689 -0.867 0.347 0.462 RESID 35 (G): 0.054 ----- -0.348 0.555 ----- 0.562 RESID 36 (I): -0.663 0.173 -0.573 0.459 3.649 -1.598 RESID 37 (P): ----- -0.233 0.773 0.675 0.556 ----- RESID 38 (P): ----- 0.030 -0.386 -0.210 1.025 ----- RESID 39 (D): -2.778 0.072 -0.889 -1.913 -0.932 -0.270 RESID 40 (Q): -0.782 0.177 -0.504 -0.673 0.541 -0.019 RESID 41 (Q): -2.294 -0.529 1.392 1.051 2.650 0.030 RESID 42 (R): -3.101 -0.021 -0.317 -0.208 -0.077 -0.523 RESID 43 (L): -2.821 ----- -0.425 -0.855 2.466 0.067 RESID 44 (I): 0.194 -0.145 1.393 -0.975 -0.277 -0.163 RESID 45 (F): -1.320 0.036 -0.004 0.279 0.886 0.334 RESID 46 (A): 2.805 0.000 -0.483 -0.095 -0.094 -0.107 RESID 47 (G): -1.914 ----- -0.454 0.381 ----- -0.505 RESID 48 (K): 0.097 0.035 -0.625 -0.199 0.716 0.219 RESID 49 (Q): -2.165 0.250 0.544 -0.708 -0.301 0.114 RESID 50 (L): -2.525 -0.194 1.473 0.337 -1.961 -0.199 RESID 51 (E): 1.330 -0.052 -0.530 0.405 -1.941 -0.164 RESID 52 (D): -5.176 -0.242 0.126 0.633 -0.111 -0.597 RESID 53 (G): 0.452 ----- 0.044 0.497 ----- 0.856 RESID 54 (R): -1.082 0.312 -0.304 -0.516 1.540 0.096 RESID 55 (T): -2.900 0.210 0.364 -0.251 1.584 0.420 RESID 56 (L): -2.800 0.279 2.085 0.142 -0.894 -0.144 RESID 57 (S): -1.736 0.279 1.485 -1.246 -0.069 0.556 RESID 58 (D): 2.083 -0.021 -0.380 0.150 -0.418 0.348 RESID 59 (Y): -0.386 -0.036 -0.224 1.663 2.715 0.015 RESID 60 (N): 0.155 -0.056 0.271 -0.173 0.124 0.121 RESID 61 (I): -2.242 -0.655 -0.414 1.162 -1.262 -0.743 RESID 62 (Q): -3.271 -0.059 0.427 -0.060 1.504 -0.648 RESID 63 (K): -1.163 0.121 -0.524 -0.004 0.880 0.105 RESID 64 (E): -3.113 -0.076 -0.208 -0.412 -1.645 0.660 RESID 65 (S): -2.338 0.185 -1.816 1.507 1.566 0.126 RESID 66 (T): -4.447 0.832 -0.716 -1.676 0.575 0.344 RESID 67 (L): -0.772 0.456 0.045 0.166 0.231 0.239 RESID 68 (H): -4.606 0.138 -0.282 1.001 -0.879 0.267 RESID 69 (L): -5.943 0.144 0.771 -0.236 0.630 -0.312 RESID 70 (V): -0.281 0.020 -0.385 -0.025 -0.075 0.117 RESID 71 (L): -2.810 0.100 0.321 -0.029 0.187 -0.573 RESID 72 (R): -2.220 0.047 -0.583 -0.766 3.160 -0.134 DATA CS_STAT_INFO N RMS: 2.565 ppm Count: 68 Average Difference: 1.239 +/- 2.262 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 74 Average Difference: -0.076 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 71 Average Difference: -0.175 +/- 0.829 ppm DATA CS_STAT_INFO CA RMS: 0.756 ppm Count: 71 Average Difference: 0.030 +/- 0.760 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 67 Average Difference: -0.180 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 68 Average Difference: -0.017 +/- 0.503 ppm ############################################################################ For conformer 63: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 123.145 0.075 RESID 2 (Q): HA 5.249 5.249 4.948 0.301 RESID 2 (Q): C 175.920 175.920 174.741 1.179 RESID 2 (Q): CA 55.080 55.080 55.050 0.030 RESID 2 (Q): CB 30.760 30.760 29.633 1.127 RESID 2 (Q): H 8.900 8.900 8.474 0.426 RESID 3 (I): N 115.340 115.340 120.254 -4.914 RESID 3 (I): HA 4.213 4.213 4.563 -0.350 RESID 3 (I): C 172.450 172.450 173.744 -1.294 RESID 3 (I): CA 59.570 59.570 59.697 -0.127 RESID 3 (I): CB 42.210 42.210 40.300 1.910 RESID 3 (I): H 8.320 8.320 8.533 -0.213 RESID 4 (F): N 118.110 118.110 121.308 -3.198 RESID 4 (F): HA 5.630 5.630 5.345 0.285 RESID 4 (F): C 175.320 175.320 175.197 0.123 RESID 4 (F): CA 55.210 55.210 55.829 -0.619 RESID 4 (F): CB 41.480 41.480 42.526 -1.046 RESID 4 (F): H 8.610 8.610 9.080 -0.470 RESID 5 (V): N 121.000 121.000 123.518 -2.518 RESID 5 (V): HA 4.725 4.725 4.966 -0.241 RESID 5 (V): C 174.870 174.870 175.718 -0.848 RESID 5 (V): CA 60.620 60.620 60.980 -0.360 RESID 5 (V): CB 34.230 34.230 31.692 2.538 RESID 5 (V): H 9.300 9.300 8.841 0.459 RESID 6 (K): N 127.520 127.520 128.893 -1.373 RESID 6 (K): HA 5.367 5.367 4.794 0.573 RESID 6 (K): C 177.140 177.140 176.634 0.506 RESID 6 (K): CA 54.520 54.520 56.089 -1.569 RESID 6 (K): CB 35.050 35.050 32.905 2.145 RESID 6 (K): H 8.820 8.820 8.095 0.725 RESID 7 (T): N 115.400 115.400 114.781 0.619 RESID 7 (T): HA 4.970 4.970 4.631 0.339 RESID 7 (T): C 176.910 176.910 175.978 0.932 RESID 7 (T): CA 60.470 60.470 59.422 1.048 RESID 7 (T): CB 70.630 70.630 71.398 -0.768 RESID 7 (T): H 8.730 8.730 7.838 0.892 RESID 8 (L): N 121.330 121.330 118.688 2.642 RESID 8 (L): HA 4.310 4.310 4.336 -0.026 RESID 8 (L): C 178.800 178.800 178.385 0.415 RESID 8 (L): CA 57.580 57.580 56.747 0.833 RESID 8 (L): CB 41.970 41.970 41.949 0.021 RESID 8 (L): H 9.100 9.100 8.346 0.754 RESID 9 (T): N 105.590 105.590 110.073 -4.483 RESID 9 (T): HA 4.428 4.428 4.489 -0.061 RESID 9 (T): C 175.520 175.520 174.827 0.693 RESID 9 (T): CA 61.400 61.400 61.316 0.083 RESID 9 (T): CB 69.140 69.140 69.118 0.022 RESID 9 (T): H 7.630 7.630 7.756 -0.126 RESID 10 (G): N 108.890 108.890 109.432 -0.542 RESID 10 (G): C 174.070 174.070 173.907 0.163 RESID 10 (G): CA 45.460 45.460 44.662 0.798 RESID 10 (G): H 7.810 7.810 7.981 -0.171 RESID 11 (K): N 121.600 121.600 120.740 0.860 RESID 11 (K): HA 4.361 4.361 4.724 -0.363 RESID 11 (K): C 175.940 175.940 175.137 0.803 RESID 11 (K): CA 56.280 56.280 54.964 1.317 RESID 11 (K): CB 33.200 33.200 34.653 -1.453 RESID 11 (K): H 7.280 7.280 7.808 -0.528 RESID 12 (T): N 120.440 120.440 117.958 2.482 RESID 12 (T): HA 5.046 5.046 4.921 0.125 RESID 12 (T): C 174.320 174.320 173.731 0.589 RESID 12 (T): CA 62.390 62.390 61.802 0.588 RESID 12 (T): CB 69.910 69.910 69.861 0.049 RESID 12 (T): H 8.650 8.650 8.349 0.301 RESID 13 (I): N 127.110 127.110 123.666 3.444 RESID 13 (I): HA 4.544 4.544 4.867 -0.323 RESID 13 (I): C 175.220 175.220 174.404 0.816 RESID 13 (I): CA 59.980 59.980 58.886 1.094 RESID 13 (I): CB 40.950 40.950 41.626 -0.676 RESID 13 (I): H 9.450 9.450 8.605 0.845 RESID 14 (T): N 121.520 121.520 119.069 2.451 RESID 14 (T): HA 4.964 4.964 4.661 0.303 RESID 14 (T): C 173.790 173.790 172.801 0.989 RESID 14 (T): CA 61.940 61.940 61.059 0.881 RESID 14 (T): CB 69.650 69.650 69.393 0.257 RESID 14 (T): H 8.710 8.710 8.363 0.347 RESID 15 (L): N 124.800 124.800 127.648 -2.848 RESID 15 (L): HA 4.780 4.780 4.751 0.029 RESID 15 (L): C 174.670 174.670 174.244 0.426 RESID 15 (L): CA 52.830 52.830 54.157 -1.327 RESID 15 (L): CB 47.070 47.070 46.528 0.542 RESID 15 (L): H 8.710 8.710 8.342 0.368 RESID 16 (E): N 122.160 122.160 123.917 -1.757 RESID 16 (E): HA 4.917 4.917 5.050 -0.133 RESID 16 (E): C 175.860 175.860 176.013 -0.153 RESID 16 (E): CA 54.820 54.820 55.236 -0.416 RESID 16 (E): CB 29.450 29.450 30.472 -1.022 RESID 16 (E): H 8.140 8.140 8.426 -0.286 RESID 17 (V): N 117.210 117.210 121.648 -4.438 RESID 17 (V): HA 4.714 4.714 4.342 0.372 RESID 17 (V): C 174.160 174.160 173.775 0.385 RESID 17 (V): CA 58.430 58.430 60.046 -1.616 RESID 17 (V): CB 36.400 36.400 35.048 1.352 RESID 17 (V): H 8.900 8.900 8.829 0.071 RESID 18 (E): N 118.990 118.990 119.551 -0.561 RESID 18 (E): HA 5.079 5.079 4.769 0.310 RESID 18 (E): C 176.160 176.160 175.978 0.182 RESID 18 (E): CA 52.720 52.720 53.150 -0.430 RESID 18 (E): CB 30.310 30.310 30.612 -0.302 RESID 18 (E): H 8.640 8.640 8.839 -0.199 RESID 19 (P): HA 4.141 4.141 4.435 -0.294 RESID 19 (P): C 175.310 175.310 178.201 -2.891 RESID 19 (P): CA 65.470 65.470 65.151 0.319 RESID 19 (P): CB 31.950 31.950 32.019 -0.069 RESID 20 (S): N 103.400 103.400 112.474 -9.074 RESID 20 (S): HA 4.370 4.370 4.264 0.106 RESID 20 (S): C 174.660 174.660 174.648 0.012 RESID 20 (S): CA 57.400 57.400 60.259 -2.859 RESID 20 (S): CB 63.370 63.370 63.016 0.354 RESID 20 (S): H 7.040 7.040 8.080 -1.040 RESID 21 (D): N 123.480 123.480 121.885 1.595 RESID 21 (D): HA 4.695 4.695 4.678 0.017 RESID 21 (D): C 176.360 176.360 175.508 0.852 RESID 21 (D): CA 55.700 55.700 55.529 0.171 RESID 21 (D): CB 40.800 40.800 41.506 -0.706 RESID 21 (D): H 8.030 8.030 7.783 0.247 RESID 22 (T): N 108.800 108.800 111.262 -2.462 RESID 22 (T): HA 4.920 4.920 4.789 0.131 RESID 22 (T): C 176.750 176.750 176.013 0.737 RESID 22 (T): CA 59.690 59.690 60.943 -1.253 RESID 22 (T): CB 71.200 71.200 70.590 0.610 RESID 22 (T): H 7.900 7.900 8.227 -0.327 RESID 23 (I): N 121.190 121.190 122.124 -0.934 RESID 23 (I): HA 3.657 3.657 3.737 -0.080 RESID 23 (I): C 179.040 179.040 177.600 1.440 RESID 23 (I): CA 62.260 62.260 63.171 -0.911 RESID 23 (I): CB 34.350 34.350 36.507 -2.157 RESID 23 (I): H 8.560 8.560 8.852 -0.292 RESID 24 (E): N 120.830 120.830 120.212 0.618 RESID 24 (E): HA 3.917 3.917 3.924 -0.007 RESID 24 (E): C 178.640 178.640 178.584 0.056 RESID 24 (E): CA 60.220 60.220 59.553 0.667 RESID 24 (E): CB 28.280 28.280 29.505 -1.225 RESID 24 (E): H 9.760 9.760 8.047 1.713 RESID 25 (N): N 120.570 120.570 118.254 2.316 RESID 25 (N): HA 4.525 4.525 4.473 0.052 RESID 25 (N): C 178.380 178.380 177.856 0.524 RESID 25 (N): CA 56.060 56.060 56.363 -0.303 RESID 25 (N): CB 38.450 38.450 38.582 -0.132 RESID 25 (N): H 7.920 7.920 7.507 0.413 RESID 26 (V): N 121.710 121.710 118.909 2.801 RESID 26 (V): HA 3.397 3.397 3.616 -0.219 RESID 26 (V): C 177.950 177.950 178.161 -0.211 RESID 26 (V): CA 67.660 67.660 66.268 1.392 RESID 26 (V): CB 30.840 30.840 30.781 0.059 RESID 26 (V): H 8.070 8.070 8.030 0.040 RESID 27 (K): N 118.860 118.860 119.292 -0.432 RESID 27 (K): HA 4.580 4.580 4.317 0.263 RESID 27 (K): C 180.550 180.550 179.174 1.376 RESID 27 (K): CA 59.250 59.250 59.215 0.035 RESID 27 (K): CB 33.730 33.730 32.263 1.467 RESID 27 (K): H 8.560 8.560 7.600 0.960 RESID 28 (A): N 123.440 123.440 123.043 0.397 RESID 28 (A): HA 4.160 4.160 3.981 0.179 RESID 28 (A): C 180.300 180.300 179.179 1.121 RESID 28 (A): CA 55.370 55.370 55.439 -0.069 RESID 28 (A): CB 17.710 17.710 18.285 -0.575 RESID 28 (A): H 8.060 8.060 8.312 -0.252 RESID 29 (K): N 119.940 119.940 118.906 1.034 RESID 29 (K): HA 4.207 4.207 4.070 0.137 RESID 29 (K): C 180.320 180.320 179.272 1.048 RESID 29 (K): CA 59.650 59.650 59.236 0.415 RESID 29 (K): CB 33.290 33.290 32.369 0.921 RESID 29 (K): H 7.850 7.850 7.401 0.449 RESID 30 (I): N 121.080 121.080 120.639 0.441 RESID 30 (I): HA 3.507 3.507 3.551 -0.044 RESID 30 (I): C 178.310 178.310 177.427 0.883 RESID 30 (I): CA 66.150 66.150 65.568 0.582 RESID 30 (I): CB 36.800 36.800 37.240 -0.440 RESID 30 (I): H 8.280 8.280 7.797 0.483 RESID 31 (Q): N 123.490 123.490 120.195 3.295 RESID 31 (Q): HA 3.829 3.829 4.172 -0.343 RESID 31 (Q): C 178.890 178.890 178.597 0.293 RESID 31 (Q): CA 60.000 60.000 58.911 1.089 RESID 31 (Q): CB 27.720 27.720 28.516 -0.796 RESID 31 (Q): H 8.580 8.580 7.824 0.756 RESID 32 (D): N 119.360 119.360 119.843 -0.483 RESID 32 (D): HA 4.354 4.354 4.369 -0.015 RESID 32 (D): C 177.250 177.250 177.937 -0.687 RESID 32 (D): CA 57.190 57.190 57.009 0.181 RESID 32 (D): CB 40.580 40.580 40.859 -0.279 RESID 32 (D): H 8.010 8.010 8.119 -0.109 RESID 33 (K): N 115.130 115.130 117.712 -2.582 RESID 33 (K): HA 4.337 4.337 4.196 0.141 RESID 33 (K): C 177.870 177.870 177.787 0.083 RESID 33 (K): CA 58.050 58.050 58.121 -0.071 RESID 33 (K): CB 34.170 34.170 33.582 0.588 RESID 33 (K): H 7.430 7.430 7.473 -0.043 RESID 34 (E): N 113.870 113.870 114.701 -0.831 RESID 34 (E): HA 4.625 4.625 4.439 0.185 RESID 34 (E): C 177.840 177.840 176.078 1.762 RESID 34 (E): CA 55.170 55.170 56.255 -1.085 RESID 34 (E): CB 32.660 32.660 31.861 0.799 RESID 34 (E): H 8.740 8.740 7.902 0.838 RESID 35 (G): N 108.650 108.650 108.924 -0.274 RESID 35 (G): C 173.960 173.960 173.929 0.031 RESID 35 (G): CA 46.080 46.080 45.581 0.499 RESID 35 (G): H 8.530 8.530 8.056 0.474 RESID 36 (I): N 119.880 119.880 118.379 1.501 RESID 36 (I): HA 4.445 4.445 4.461 -0.016 RESID 36 (I): C 173.590 173.590 173.819 -0.229 RESID 36 (I): CA 57.750 57.750 57.439 0.311 RESID 36 (I): CB 40.580 40.580 39.096 1.484 RESID 36 (I): H 6.150 6.150 7.549 -1.399 RESID 37 (P): HA 4.634 4.634 5.140 -0.506 RESID 37 (P): C 176.940 176.940 176.376 0.564 RESID 37 (P): CA 61.660 61.660 61.268 0.392 RESID 37 (P): CB 31.850 31.850 31.181 0.669 RESID 38 (P): HA 4.117 4.117 4.294 -0.177 RESID 38 (P): C 178.320 178.320 177.744 0.576 RESID 38 (P): CA 66.260 66.260 65.319 0.941 RESID 38 (P): CB 32.890 32.890 31.794 1.096 RESID 39 (D): N 113.380 113.380 117.009 -3.629 RESID 39 (D): HA 4.430 4.430 4.290 0.140 RESID 39 (D): C 177.090 177.090 177.103 -0.013 RESID 39 (D): CA 55.640 55.640 56.811 -1.171 RESID 39 (D): CB 39.540 39.540 40.350 -0.810 RESID 39 (D): H 8.550 8.550 8.659 -0.109 RESID 40 (Q): N 116.780 116.780 117.017 -0.237 RESID 40 (Q): HA 4.464 4.464 4.081 0.383 RESID 40 (Q): C 175.380 175.380 176.176 -0.796 RESID 40 (Q): CA 55.640 55.640 56.863 -1.223 RESID 40 (Q): CB 30.140 30.140 28.687 1.453 RESID 40 (Q): H 7.820 7.820 7.640 0.180 RESID 41 (Q): N 117.720 117.720 117.918 -0.198 RESID 41 (Q): HA 4.244 4.244 4.424 -0.180 RESID 41 (Q): C 176.300 176.300 175.434 0.866 RESID 41 (Q): CA 56.470 56.470 55.325 1.145 RESID 41 (Q): CB 31.650 31.650 29.204 2.446 RESID 41 (Q): H 7.480 7.480 7.217 0.263 RESID 42 (R): N 122.680 122.680 125.540 -2.860 RESID 42 (R): HA 4.500 4.500 4.537 -0.037 RESID 42 (R): C 174.050 174.050 174.792 -0.742 RESID 42 (R): CA 55.050 55.050 55.179 -0.129 RESID 42 (R): CB 31.750 31.750 31.675 0.075 RESID 42 (R): H 8.530 8.530 8.110 0.420 RESID 43 (L): N 124.040 124.040 123.725 0.315 RESID 43 (L): C 175.290 175.290 175.939 -0.649 RESID 43 (L): CA 52.980 52.980 53.209 -0.229 RESID 43 (L): CB 45.790 45.790 45.217 0.573 RESID 43 (L): H 8.820 8.820 8.628 0.192 RESID 44 (I): N 121.920 121.920 120.674 1.246 RESID 44 (I): HA 4.992 4.992 5.226 -0.234 RESID 44 (I): C 176.060 176.060 174.652 1.408 RESID 44 (I): CA 58.980 58.980 60.191 -1.211 RESID 44 (I): CB 41.420 41.420 41.104 0.316 RESID 44 (I): H 9.030 9.030 8.675 0.355 RESID 45 (F): N 125.390 125.390 127.095 -1.705 RESID 45 (F): HA 5.045 5.045 5.057 -0.012 RESID 45 (F): C 174.470 174.470 174.770 -0.300 RESID 45 (F): CA 57.020 57.020 56.604 0.416 RESID 45 (F): CB 43.760 43.760 43.321 0.439 RESID 45 (F): H 8.830 8.830 8.640 0.190 RESID 46 (A): N 132.200 132.200 128.135 4.065 RESID 46 (A): HA 3.690 3.690 3.613 0.077 RESID 46 (A): C 177.290 177.290 177.764 -0.474 RESID 46 (A): CA 52.540 52.540 52.920 -0.380 RESID 46 (A): CB 16.570 16.570 16.296 0.274 RESID 46 (A): H 8.810 8.810 8.976 -0.166 RESID 47 (G): N 102.340 102.340 103.395 -1.055 RESID 47 (G): C 173.810 173.810 174.097 -0.287 RESID 47 (G): CA 45.350 45.350 44.659 0.691 RESID 47 (G): H 8.130 8.130 8.336 -0.206 RESID 48 (K): N 121.570 121.570 122.481 -0.911 RESID 48 (K): HA 4.622 4.622 4.608 0.014 RESID 48 (K): C 174.700 174.700 175.157 -0.457 RESID 48 (K): CA 54.550 54.550 54.864 -0.314 RESID 48 (K): CB 34.530 34.530 34.463 0.067 RESID 48 (K): H 7.980 7.980 7.948 0.032 RESID 49 (Q): N 122.410 122.410 127.361 -4.951 RESID 49 (Q): HA 4.560 4.560 4.684 -0.124 RESID 49 (Q): C 175.670 175.670 175.787 -0.117 RESID 49 (Q): CA 55.740 55.740 55.757 -0.016 RESID 49 (Q): CB 29.000 29.000 29.141 -0.141 RESID 49 (Q): H 8.600 8.600 8.740 -0.140 RESID 50 (L): N 125.520 125.520 129.424 -3.904 RESID 50 (L): HA 4.090 4.090 4.397 -0.307 RESID 50 (L): C 176.660 176.660 177.025 -0.365 RESID 50 (L): CA 54.240 54.240 55.357 -1.117 RESID 50 (L): CB 41.570 41.570 41.716 -0.146 RESID 50 (L): H 8.530 8.530 8.587 -0.057 RESID 51 (E): N 122.940 122.940 124.051 -1.111 RESID 51 (E): HA 4.488 4.488 4.445 0.043 RESID 51 (E): C 175.870 175.870 176.572 -0.702 RESID 51 (E): CA 55.960 55.960 55.796 0.164 RESID 51 (E): CB 31.570 31.570 31.055 0.515 RESID 51 (E): H 8.400 8.400 8.438 -0.038 RESID 52 (D): N 120.030 120.030 124.924 -4.894 RESID 52 (D): HA 4.359 4.359 4.483 -0.124 RESID 52 (D): C 177.330 177.330 177.382 -0.052 RESID 52 (D): CA 56.960 56.960 57.362 -0.402 RESID 52 (D): CB 40.850 40.850 40.819 0.031 RESID 52 (D): H 8.160 8.160 8.815 -0.655 RESID 53 (G): N 106.660 106.660 104.312 2.348 RESID 53 (G): C 174.870 174.870 174.285 0.585 RESID 53 (G): CA 45.170 45.170 44.526 0.644 RESID 53 (G): H 9.390 9.390 8.052 1.338 RESID 54 (R): N 119.050 119.050 121.928 -2.878 RESID 54 (R): HA 4.695 4.695 4.597 0.098 RESID 54 (R): C 175.350 175.350 175.164 0.186 RESID 54 (R): CA 54.390 54.390 55.120 -0.730 RESID 54 (R): CB 32.650 32.650 31.411 1.239 RESID 54 (R): H 7.460 7.460 7.859 -0.399 RESID 55 (T): N 108.400 108.400 114.881 -6.481 RESID 55 (T): HA 5.240 5.240 5.138 0.102 RESID 55 (T): C 176.560 176.560 175.842 0.718 RESID 55 (T): CA 59.690 59.690 60.617 -0.927 RESID 55 (T): CB 72.260 72.260 70.775 1.485 RESID 55 (T): H 8.730 8.730 8.173 0.557 RESID 56 (L): N 117.920 117.920 123.568 -5.648 RESID 56 (L): HA 4.060 4.060 4.048 0.012 RESID 56 (L): C 180.810 180.810 178.763 2.047 RESID 56 (L): CA 58.710 58.710 58.641 0.069 RESID 56 (L): CB 40.370 40.370 41.417 -1.047 RESID 56 (L): H 8.140 8.140 8.810 -0.670 RESID 57 (S): N 113.330 113.330 113.507 -0.177 RESID 57 (S): HA 4.370 4.370 4.073 0.297 RESID 57 (S): C 178.310 178.310 176.795 1.515 RESID 57 (S): CA 61.080 61.080 61.300 -0.220 RESID 57 (S): CB 62.530 62.530 62.224 0.306 RESID 57 (S): H 8.470 8.470 7.871 0.599 RESID 58 (D): N 124.190 124.190 122.451 1.739 RESID 58 (D): HA 4.296 4.296 4.422 -0.126 RESID 58 (D): C 177.400 177.400 177.189 0.211 RESID 58 (D): CA 57.180 57.180 56.269 0.911 RESID 58 (D): CB 40.100 40.100 40.792 -0.693 RESID 58 (D): H 7.930 7.930 7.899 0.031 RESID 59 (Y): N 115.510 115.510 116.104 -0.594 RESID 59 (Y): HA 4.670 4.670 4.530 0.140 RESID 59 (Y): C 174.700 174.700 175.163 -0.463 RESID 59 (Y): CA 58.250 58.250 58.767 -0.517 RESID 59 (Y): CB 40.070 40.070 38.795 1.275 RESID 59 (Y): H 7.250 7.250 7.474 -0.224 RESID 60 (N): N 115.900 115.900 115.565 0.335 RESID 60 (N): HA 4.355 4.355 4.371 -0.016 RESID 60 (N): C 174.340 174.340 174.033 0.307 RESID 60 (N): CA 54.120 54.120 54.339 -0.219 RESID 60 (N): CB 37.410 37.410 37.159 0.251 RESID 60 (N): H 8.150 8.150 7.760 0.390 RESID 61 (I): N 118.600 118.600 120.392 -1.792 RESID 61 (I): HA 3.393 3.393 3.618 -0.225 RESID 61 (I): C 174.610 174.610 175.118 -0.508 RESID 61 (I): CA 62.420 62.420 62.126 0.294 RESID 61 (I): CB 36.740 36.740 37.582 -0.842 RESID 61 (I): H 7.250 7.250 7.379 -0.129 RESID 62 (Q): N 124.740 124.740 125.927 -1.187 RESID 62 (Q): HA 4.506 4.506 4.746 -0.240 RESID 62 (Q): C 175.970 175.970 175.513 0.457 RESID 62 (Q): CA 53.660 53.660 53.779 -0.119 RESID 62 (Q): CB 31.650 31.650 32.735 -1.085 RESID 62 (Q): H 7.610 7.610 7.993 -0.383 RESID 63 (K): N 120.300 120.300 121.705 -1.405 RESID 63 (K): HA 4.001 4.001 4.037 -0.036 RESID 63 (K): C 175.810 175.810 176.697 -0.887 RESID 63 (K): CA 57.790 57.790 57.477 0.313 RESID 63 (K): CB 32.650 32.650 32.041 0.609 RESID 63 (K): H 8.490 8.490 8.631 -0.141 RESID 64 (E): N 113.950 113.950 118.651 -4.701 RESID 64 (E): HA 3.465 3.465 4.099 -0.634 RESID 64 (E): C 175.250 175.250 175.658 -0.408 RESID 64 (E): CA 57.890 57.890 57.465 0.425 RESID 64 (E): CB 25.900 25.900 27.623 -1.723 RESID 64 (E): H 9.280 9.280 8.684 0.596 RESID 65 (S): N 114.730 114.730 114.468 0.262 RESID 65 (S): HA 4.640 4.640 4.651 -0.011 RESID 65 (S): C 172.160 172.160 173.887 -1.727 RESID 65 (S): CA 60.890 60.890 59.648 1.242 RESID 65 (S): CB 64.910 64.910 64.496 0.414 RESID 65 (S): H 7.670 7.670 7.852 -0.182 RESID 66 (T): N 117.110 117.110 117.283 -0.173 RESID 66 (T): HA 5.270 5.270 5.256 0.014 RESID 66 (T): C 173.950 173.950 173.434 0.516 RESID 66 (T): CA 62.340 62.340 62.052 0.288 RESID 66 (T): CB 70.080 70.080 70.915 -0.835 RESID 66 (T): H 8.730 8.730 8.474 0.256 RESID 67 (L): N 127.110 127.110 127.053 0.057 RESID 67 (L): HA 5.060 5.060 5.179 -0.119 RESID 67 (L): C 175.770 175.770 175.895 -0.125 RESID 67 (L): CA 53.900 53.900 53.673 0.227 RESID 67 (L): CB 44.260 44.260 42.947 1.313 RESID 67 (L): H 9.410 9.410 8.975 0.435 RESID 68 (H): N 118.380 118.380 121.755 -3.375 RESID 68 (H): HA 5.240 5.240 5.384 -0.144 RESID 68 (H): C 173.150 173.150 174.263 -1.113 RESID 68 (H): CA 55.000 55.000 54.988 0.012 RESID 68 (H): CB 30.530 30.530 32.881 -2.351 RESID 68 (H): H 9.230 9.230 9.183 0.047 RESID 69 (L): N 124.460 124.460 126.461 -2.001 RESID 69 (L): HA 5.190 5.190 5.058 0.132 RESID 69 (L): C 175.270 175.270 174.335 0.935 RESID 69 (L): CA 53.890 53.890 53.947 -0.057 RESID 69 (L): CB 44.380 44.380 44.809 -0.429 RESID 69 (L): H 8.340 8.340 7.536 0.804 RESID 70 (V): N 126.940 126.940 127.099 -0.159 RESID 70 (V): HA 4.350 4.350 4.383 -0.033 RESID 70 (V): C 174.000 174.000 174.738 -0.738 RESID 70 (V): CA 60.800 60.800 61.404 -0.605 RESID 70 (V): CB 34.910 34.910 33.291 1.619 RESID 70 (V): H 9.200 9.200 7.896 1.304 RESID 71 (L): N 123.130 123.130 125.663 -2.533 RESID 71 (L): HA 5.060 5.060 5.209 -0.149 RESID 71 (L): C 177.830 177.830 177.187 0.643 RESID 71 (L): CA 53.940 53.940 53.319 0.621 RESID 71 (L): CB 42.850 42.850 43.860 -1.010 RESID 71 (L): H 8.120 8.120 8.488 -0.368 RESID 72 (R): N 123.490 123.490 120.164 3.326 RESID 72 (R): HA 4.301 4.301 4.723 -0.422 RESID 72 (R): C 175.350 175.350 174.608 0.742 RESID 72 (R): CA 55.610 55.610 55.756 -0.146 RESID 72 (R): CB 31.350 31.350 32.078 -0.728 RESID 72 (R): H 8.580 8.580 8.379 0.201 N HA C CA CB H RESID 3 (I): -4.914 -0.350 -1.294 -0.127 1.910 -0.213 RESID 4 (F): -3.198 0.285 0.123 -0.619 -1.046 -0.470 RESID 5 (V): -2.518 -0.241 -0.848 -0.360 2.538 0.459 RESID 6 (K): -1.373 0.573 0.506 -1.569 2.145 0.725 RESID 7 (T): 0.619 0.339 0.932 1.048 -0.768 0.892 RESID 8 (L): 2.642 -0.026 0.415 0.833 0.021 0.754 RESID 9 (T): -4.483 -0.061 0.693 0.083 0.022 -0.126 RESID 10 (G): -0.542 ----- 0.163 0.798 ----- -0.171 RESID 11 (K): 0.860 -0.363 0.803 1.317 -1.453 -0.528 RESID 12 (T): 2.482 0.125 0.589 0.588 0.049 0.301 RESID 13 (I): 3.444 -0.323 0.816 1.094 -0.676 0.845 RESID 14 (T): 2.451 0.303 0.989 0.881 0.257 0.347 RESID 15 (L): -2.848 0.029 0.426 -1.327 0.542 0.368 RESID 16 (E): -1.757 -0.133 -0.153 -0.416 -1.022 -0.286 RESID 17 (V): -4.438 0.372 0.385 -1.616 1.352 0.071 RESID 18 (E): -0.561 0.310 0.182 -0.430 -0.302 -0.199 RESID 19 (P): ----- -0.294 -2.891 0.319 -0.069 ----- RESID 20 (S): -9.074 0.106 0.012 -2.859 0.354 -1.040 RESID 21 (D): 1.595 0.017 0.852 0.171 -0.706 0.247 RESID 22 (T): -2.462 0.131 0.737 -1.253 0.610 -0.327 RESID 23 (I): -0.934 -0.080 1.440 -0.911 -2.157 -0.292 RESID 24 (E): 0.618 -0.007 0.056 0.667 -1.225 1.713 RESID 25 (N): 2.316 0.052 0.524 -0.303 -0.132 0.413 RESID 26 (V): 2.801 -0.219 -0.211 1.392 0.059 0.040 RESID 27 (K): -0.432 0.263 1.376 0.035 1.467 0.960 RESID 28 (A): 0.397 0.179 1.121 -0.069 -0.575 -0.252 RESID 29 (K): 1.034 0.137 1.048 0.415 0.921 0.449 RESID 30 (I): 0.441 -0.044 0.883 0.582 -0.440 0.483 RESID 31 (Q): 3.295 -0.343 0.293 1.089 -0.796 0.756 RESID 32 (D): -0.483 -0.015 -0.687 0.181 -0.279 -0.109 RESID 33 (K): -2.582 0.141 0.083 -0.071 0.588 -0.043 RESID 34 (E): -0.831 0.185 1.762 -1.085 0.799 0.838 RESID 35 (G): -0.274 ----- 0.031 0.499 ----- 0.474 RESID 36 (I): 1.501 -0.016 -0.229 0.311 1.484 -1.399 RESID 37 (P): ----- -0.506 0.564 0.392 0.669 ----- RESID 38 (P): ----- -0.177 0.576 0.941 1.096 ----- RESID 39 (D): -3.629 0.140 -0.013 -1.171 -0.810 -0.109 RESID 40 (Q): -0.237 0.383 -0.796 -1.223 1.453 0.180 RESID 41 (Q): -0.198 -0.180 0.866 1.145 2.446 0.263 RESID 42 (R): -2.860 -0.037 -0.742 -0.129 0.075 0.420 RESID 43 (L): 0.315 ----- -0.649 -0.229 0.573 0.192 RESID 44 (I): 1.246 -0.234 1.408 -1.211 0.316 0.355 RESID 45 (F): -1.705 -0.012 -0.300 0.416 0.439 0.190 RESID 46 (A): 4.065 0.077 -0.474 -0.380 0.274 -0.166 RESID 47 (G): -1.055 ----- -0.287 0.691 ----- -0.206 RESID 48 (K): -0.911 0.014 -0.457 -0.314 0.067 0.032 RESID 49 (Q): -4.951 -0.124 -0.117 -0.016 -0.141 -0.140 RESID 50 (L): -3.904 -0.307 -0.365 -1.117 -0.146 -0.057 RESID 51 (E): -1.111 0.043 -0.702 0.164 0.515 -0.038 RESID 52 (D): -4.894 -0.124 -0.052 -0.402 0.031 -0.655 RESID 53 (G): 2.348 ----- 0.585 0.644 ----- 1.338 RESID 54 (R): -2.878 0.098 0.186 -0.730 1.239 -0.399 RESID 55 (T): -6.481 0.102 0.718 -0.927 1.485 0.557 RESID 56 (L): -5.648 0.012 2.047 0.069 -1.047 -0.670 RESID 57 (S): -0.177 0.297 1.515 -0.220 0.306 0.599 RESID 58 (D): 1.739 -0.126 0.211 0.911 -0.693 0.031 RESID 59 (Y): -0.594 0.140 -0.463 -0.517 1.275 -0.224 RESID 60 (N): 0.335 -0.016 0.307 -0.219 0.251 0.390 RESID 61 (I): -1.792 -0.225 -0.508 0.294 -0.842 -0.129 RESID 62 (Q): -1.187 -0.240 0.457 -0.119 -1.085 -0.383 RESID 63 (K): -1.405 -0.036 -0.887 0.313 0.609 -0.141 RESID 64 (E): -4.701 -0.634 -0.408 0.425 -1.723 0.596 RESID 65 (S): 0.262 -0.011 -1.727 1.242 0.414 -0.182 RESID 66 (T): -0.173 0.014 0.516 0.288 -0.835 0.256 RESID 67 (L): 0.057 -0.119 -0.125 0.227 1.313 0.435 RESID 68 (H): -3.375 -0.144 -1.113 0.012 -2.351 0.047 RESID 69 (L): -2.001 0.132 0.935 -0.057 -0.429 0.804 RESID 70 (V): -0.159 -0.033 -0.738 -0.605 1.619 1.304 RESID 71 (L): -2.533 -0.149 0.643 0.621 -1.010 -0.368 RESID 72 (R): 3.326 -0.422 0.742 -0.146 -0.728 0.201 DATA CS_STAT_INFO N RMS: 2.756 ppm Count: 68 Average Difference: 0.912 +/- 2.620 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 74 Average Difference: -0.006 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 71 Average Difference: -0.190 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 0.801 ppm Count: 71 Average Difference: 0.023 +/- 0.807 ppm DATA CS_STAT_INFO CB RMS: 1.053 ppm Count: 67 Average Difference: -0.138 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 68 Average Difference: -0.153 +/- 0.538 ppm ############################################################################ For conformer 64: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.698 0.522 RESID 2 (Q): HA 5.249 5.249 4.813 0.436 RESID 2 (Q): C 175.920 175.920 175.495 0.425 RESID 2 (Q): CA 55.080 55.080 56.247 -1.167 RESID 2 (Q): CB 30.760 30.760 29.518 1.242 RESID 2 (Q): H 8.900 8.900 8.507 0.393 RESID 3 (I): N 115.340 115.340 116.720 -1.380 RESID 3 (I): HA 4.213 4.213 4.205 0.008 RESID 3 (I): C 172.450 172.450 173.312 -0.862 RESID 3 (I): CA 59.570 59.570 59.528 0.042 RESID 3 (I): CB 42.210 42.210 41.398 0.812 RESID 3 (I): H 8.320 8.320 8.248 0.072 RESID 4 (F): N 118.110 118.110 120.426 -2.316 RESID 4 (F): HA 5.630 5.630 5.171 0.459 RESID 4 (F): C 175.320 175.320 175.304 0.016 RESID 4 (F): CA 55.210 55.210 55.903 -0.693 RESID 4 (F): CB 41.480 41.480 41.441 0.039 RESID 4 (F): H 8.610 8.610 8.375 0.235 RESID 5 (V): N 121.000 121.000 123.032 -2.032 RESID 5 (V): HA 4.725 4.725 4.964 -0.239 RESID 5 (V): C 174.870 174.870 175.013 -0.143 RESID 5 (V): CA 60.620 60.620 61.257 -0.637 RESID 5 (V): CB 34.230 34.230 33.094 1.136 RESID 5 (V): H 9.300 9.300 8.958 0.342 RESID 6 (K): N 127.520 127.520 128.981 -1.461 RESID 6 (K): HA 5.367 5.367 4.768 0.599 RESID 6 (K): C 177.140 177.140 175.557 1.583 RESID 6 (K): CA 54.520 54.520 54.795 -0.275 RESID 6 (K): CB 35.050 35.050 35.410 -0.360 RESID 6 (K): H 8.820 8.820 8.841 -0.021 RESID 7 (T): N 115.400 115.400 116.158 -0.758 RESID 7 (T): HA 4.970 4.970 4.358 0.612 RESID 7 (T): C 176.910 176.910 175.743 1.167 RESID 7 (T): CA 60.470 60.470 60.635 -0.165 RESID 7 (T): CB 70.630 70.630 70.358 0.272 RESID 7 (T): H 8.730 8.730 8.088 0.642 RESID 8 (L): N 121.330 121.330 122.729 -1.399 RESID 8 (L): HA 4.310 4.310 4.491 -0.181 RESID 8 (L): C 178.800 178.800 177.062 1.738 RESID 8 (L): CA 57.580 57.580 56.427 1.153 RESID 8 (L): CB 41.970 41.970 42.152 -0.182 RESID 8 (L): H 9.100 9.100 8.372 0.728 RESID 9 (T): N 105.590 105.590 107.454 -1.864 RESID 9 (T): HA 4.428 4.428 4.428 -0.000 RESID 9 (T): C 175.520 175.520 175.419 0.101 RESID 9 (T): CA 61.400 61.400 60.669 0.731 RESID 9 (T): CB 69.140 69.140 68.431 0.709 RESID 9 (T): H 7.630 7.630 7.570 0.060 RESID 10 (G): N 108.890 108.890 110.775 -1.885 RESID 10 (G): C 174.070 174.070 173.659 0.411 RESID 10 (G): CA 45.460 45.460 45.037 0.423 RESID 10 (G): H 7.810 7.810 7.726 0.084 RESID 11 (K): N 121.600 121.600 124.073 -2.473 RESID 11 (K): HA 4.361 4.361 4.533 -0.172 RESID 11 (K): C 175.940 175.940 175.503 0.437 RESID 11 (K): CA 56.280 56.280 55.537 0.743 RESID 11 (K): CB 33.200 33.200 33.059 0.141 RESID 11 (K): H 7.280 7.280 7.573 -0.293 RESID 12 (T): N 120.440 120.440 122.642 -2.202 RESID 12 (T): HA 5.046 5.046 4.888 0.158 RESID 12 (T): C 174.320 174.320 174.556 -0.236 RESID 12 (T): CA 62.390 62.390 62.379 0.011 RESID 12 (T): CB 69.910 69.910 69.680 0.230 RESID 12 (T): H 8.650 8.650 8.484 0.166 RESID 13 (I): N 127.110 127.110 126.711 0.399 RESID 13 (I): HA 4.544 4.544 4.407 0.137 RESID 13 (I): C 175.220 175.220 175.230 -0.010 RESID 13 (I): CA 59.980 59.980 60.382 -0.402 RESID 13 (I): CB 40.950 40.950 42.017 -1.067 RESID 13 (I): H 9.450 9.450 9.074 0.376 RESID 14 (T): N 121.520 121.520 123.240 -1.720 RESID 14 (T): HA 4.964 4.964 4.701 0.263 RESID 14 (T): C 173.790 173.790 173.800 -0.010 RESID 14 (T): CA 61.940 61.940 63.192 -1.252 RESID 14 (T): CB 69.650 69.650 69.161 0.489 RESID 14 (T): H 8.710 8.710 8.587 0.123 RESID 15 (L): N 124.800 124.800 129.039 -4.239 RESID 15 (L): HA 4.780 4.780 4.607 0.173 RESID 15 (L): C 174.670 174.670 174.978 -0.308 RESID 15 (L): CA 52.830 52.830 53.798 -0.968 RESID 15 (L): CB 47.070 47.070 45.245 1.825 RESID 15 (L): H 8.710 8.710 8.522 0.188 RESID 16 (E): N 122.160 122.160 124.475 -2.315 RESID 16 (E): HA 4.917 4.917 4.733 0.184 RESID 16 (E): C 175.860 175.860 175.980 -0.120 RESID 16 (E): CA 54.820 54.820 55.494 -0.674 RESID 16 (E): CB 29.450 29.450 30.167 -0.717 RESID 16 (E): H 8.140 8.140 8.659 -0.519 RESID 17 (V): N 117.210 117.210 119.244 -2.034 RESID 17 (V): HA 4.714 4.714 4.470 0.244 RESID 17 (V): C 174.160 174.160 174.506 -0.346 RESID 17 (V): CA 58.430 58.430 59.238 -0.808 RESID 17 (V): CB 36.400 36.400 34.562 1.838 RESID 17 (V): H 8.900 8.900 8.629 0.271 RESID 18 (E): N 118.990 118.990 120.093 -1.103 RESID 18 (E): HA 5.079 5.079 4.886 0.193 RESID 18 (E): C 176.160 176.160 175.213 0.947 RESID 18 (E): CA 52.720 52.720 53.101 -0.381 RESID 18 (E): CB 30.310 30.310 32.546 -2.236 RESID 18 (E): H 8.640 8.640 8.444 0.196 RESID 19 (P): HA 4.141 4.141 4.204 -0.063 RESID 19 (P): C 175.310 175.310 177.719 -2.409 RESID 19 (P): CA 65.470 65.470 65.712 -0.242 RESID 19 (P): CB 31.950 31.950 31.981 -0.031 RESID 20 (S): N 103.400 103.400 108.336 -4.936 RESID 20 (S): HA 4.370 4.370 4.409 -0.039 RESID 20 (S): C 174.660 174.660 174.390 0.270 RESID 20 (S): CA 57.400 57.400 57.724 -0.324 RESID 20 (S): CB 63.370 63.370 62.596 0.774 RESID 20 (S): H 7.040 7.040 7.884 -0.844 RESID 21 (D): N 123.480 123.480 124.923 -1.443 RESID 21 (D): HA 4.695 4.695 4.653 0.042 RESID 21 (D): C 176.360 176.360 175.774 0.586 RESID 21 (D): CA 55.700 55.700 55.252 0.448 RESID 21 (D): CB 40.800 40.800 42.229 -1.429 RESID 21 (D): H 8.030 8.030 7.862 0.168 RESID 22 (T): N 108.800 108.800 115.381 -6.581 RESID 22 (T): HA 4.920 4.920 4.454 0.466 RESID 22 (T): C 176.750 176.750 175.842 0.908 RESID 22 (T): CA 59.690 59.690 62.335 -2.645 RESID 22 (T): CB 71.200 71.200 69.583 1.617 RESID 22 (T): H 7.900 7.900 8.246 -0.346 RESID 23 (I): N 121.190 121.190 122.757 -1.567 RESID 23 (I): HA 3.657 3.657 3.881 -0.224 RESID 23 (I): C 179.040 179.040 177.446 1.594 RESID 23 (I): CA 62.260 62.260 62.822 -0.562 RESID 23 (I): CB 34.350 34.350 36.910 -2.560 RESID 23 (I): H 8.560 8.560 8.882 -0.322 RESID 24 (E): N 120.830 120.830 120.309 0.521 RESID 24 (E): HA 3.917 3.917 3.957 -0.040 RESID 24 (E): C 178.640 178.640 178.217 0.423 RESID 24 (E): CA 60.220 60.220 59.724 0.496 RESID 24 (E): CB 28.280 28.280 29.620 -1.340 RESID 24 (E): H 9.760 9.760 8.263 1.497 RESID 25 (N): N 120.570 120.570 118.842 1.728 RESID 25 (N): HA 4.525 4.525 4.516 0.009 RESID 25 (N): C 178.380 178.380 177.877 0.503 RESID 25 (N): CA 56.060 56.060 56.009 0.051 RESID 25 (N): CB 38.450 38.450 38.220 0.230 RESID 25 (N): H 7.920 7.920 7.480 0.440 RESID 26 (V): N 121.710 121.710 120.566 1.144 RESID 26 (V): HA 3.397 3.397 3.532 -0.135 RESID 26 (V): C 177.950 177.950 178.326 -0.376 RESID 26 (V): CA 67.660 67.660 66.910 0.750 RESID 26 (V): CB 30.840 30.840 31.547 -0.708 RESID 26 (V): H 8.070 8.070 8.401 -0.331 RESID 27 (K): N 118.860 118.860 118.241 0.619 RESID 27 (K): HA 4.580 4.580 4.105 0.475 RESID 27 (K): C 180.550 180.550 178.948 1.602 RESID 27 (K): CA 59.250 59.250 58.696 0.554 RESID 27 (K): CB 33.730 33.730 32.477 1.253 RESID 27 (K): H 8.560 8.560 7.896 0.664 RESID 28 (A): N 123.440 123.440 122.015 1.425 RESID 28 (A): HA 4.160 4.160 4.046 0.114 RESID 28 (A): C 180.300 180.300 179.108 1.192 RESID 28 (A): CA 55.370 55.370 55.413 -0.042 RESID 28 (A): CB 17.710 17.710 18.234 -0.524 RESID 28 (A): H 8.060 8.060 8.401 -0.341 RESID 29 (K): N 119.940 119.940 118.483 1.457 RESID 29 (K): HA 4.207 4.207 4.097 0.110 RESID 29 (K): C 180.320 180.320 179.154 1.166 RESID 29 (K): CA 59.650 59.650 58.964 0.686 RESID 29 (K): CB 33.290 33.290 32.316 0.974 RESID 29 (K): H 7.850 7.850 7.547 0.303 RESID 30 (I): N 121.080 121.080 120.695 0.385 RESID 30 (I): HA 3.507 3.507 3.606 -0.099 RESID 30 (I): C 178.310 178.310 177.435 0.875 RESID 30 (I): CA 66.150 66.150 65.689 0.461 RESID 30 (I): CB 36.800 36.800 37.620 -0.820 RESID 30 (I): H 8.280 8.280 7.708 0.572 RESID 31 (Q): N 123.490 123.490 119.908 3.582 RESID 31 (Q): HA 3.829 3.829 3.985 -0.156 RESID 31 (Q): C 178.890 178.890 178.228 0.662 RESID 31 (Q): CA 60.000 60.000 59.203 0.797 RESID 31 (Q): CB 27.720 27.720 28.394 -0.674 RESID 31 (Q): H 8.580 8.580 7.801 0.779 RESID 32 (D): N 119.360 119.360 119.727 -0.367 RESID 32 (D): HA 4.354 4.354 4.384 -0.030 RESID 32 (D): C 177.250 177.250 177.817 -0.567 RESID 32 (D): CA 57.190 57.190 56.909 0.281 RESID 32 (D): CB 40.580 40.580 40.721 -0.141 RESID 32 (D): H 8.010 8.010 8.235 -0.225 RESID 33 (K): N 115.130 115.130 117.031 -1.901 RESID 33 (K): HA 4.337 4.337 4.439 -0.102 RESID 33 (K): C 177.870 177.870 177.334 0.536 RESID 33 (K): CA 58.050 58.050 56.992 1.058 RESID 33 (K): CB 34.170 34.170 34.071 0.099 RESID 33 (K): H 7.430 7.430 7.503 -0.073 RESID 34 (E): N 113.870 113.870 115.370 -1.500 RESID 34 (E): HA 4.625 4.625 4.510 0.115 RESID 34 (E): C 177.840 177.840 176.467 1.373 RESID 34 (E): CA 55.170 55.170 55.780 -0.610 RESID 34 (E): CB 32.660 32.660 31.293 1.367 RESID 34 (E): H 8.740 8.740 8.124 0.616 RESID 35 (G): N 108.650 108.650 109.168 -0.518 RESID 35 (G): C 173.960 173.960 174.726 -0.766 RESID 35 (G): CA 46.080 46.080 46.286 -0.206 RESID 35 (G): H 8.530 8.530 8.304 0.226 RESID 36 (I): N 119.880 119.880 121.307 -1.427 RESID 36 (I): HA 4.445 4.445 4.425 0.020 RESID 36 (I): C 173.590 173.590 174.090 -0.500 RESID 36 (I): CA 57.750 57.750 56.721 1.029 RESID 36 (I): CB 40.580 40.580 36.956 3.624 RESID 36 (I): H 6.150 6.150 7.804 -1.654 RESID 37 (P): HA 4.634 4.634 4.693 -0.059 RESID 37 (P): C 176.940 176.940 176.584 0.356 RESID 37 (P): CA 61.660 61.660 61.944 -0.284 RESID 37 (P): CB 31.850 31.850 31.630 0.220 RESID 38 (P): HA 4.117 4.117 4.204 -0.087 RESID 38 (P): C 178.320 178.320 178.343 -0.023 RESID 38 (P): CA 66.260 66.260 66.034 0.226 RESID 38 (P): CB 32.890 32.890 32.089 0.801 RESID 39 (D): N 113.380 113.380 117.195 -3.815 RESID 39 (D): HA 4.430 4.430 4.408 0.022 RESID 39 (D): C 177.090 177.090 178.778 -1.688 RESID 39 (D): CA 55.640 55.640 57.197 -1.556 RESID 39 (D): CB 39.540 39.540 40.602 -1.062 RESID 39 (D): H 8.550 8.550 8.648 -0.098 RESID 40 (Q): N 116.780 116.780 118.854 -2.074 RESID 40 (Q): HA 4.464 4.464 4.016 0.448 RESID 40 (Q): C 175.380 175.380 176.967 -1.587 RESID 40 (Q): CA 55.640 55.640 58.391 -2.751 RESID 40 (Q): CB 30.140 30.140 29.231 0.909 RESID 40 (Q): H 7.820 7.820 7.717 0.103 RESID 41 (Q): N 117.720 117.720 117.797 -0.077 RESID 41 (Q): HA 4.244 4.244 4.192 0.052 RESID 41 (Q): C 176.300 176.300 175.377 0.923 RESID 41 (Q): CA 56.470 56.470 56.726 -0.256 RESID 41 (Q): CB 31.650 31.650 29.320 2.330 RESID 41 (Q): H 7.480 7.480 7.528 -0.048 RESID 42 (R): N 122.680 122.680 122.215 0.465 RESID 42 (R): HA 4.500 4.500 4.649 -0.149 RESID 42 (R): C 174.050 174.050 174.998 -0.948 RESID 42 (R): CA 55.050 55.050 53.662 1.388 RESID 42 (R): CB 31.750 31.750 32.037 -0.287 RESID 42 (R): H 8.530 8.530 7.990 0.540 RESID 43 (L): N 124.040 124.040 125.153 -1.113 RESID 43 (L): C 175.290 175.290 176.283 -0.993 RESID 43 (L): CA 52.980 52.980 53.861 -0.881 RESID 43 (L): CB 45.790 45.790 43.179 2.611 RESID 43 (L): H 8.820 8.820 8.774 0.046 RESID 44 (I): N 121.920 121.920 123.034 -1.114 RESID 44 (I): HA 4.992 4.992 5.056 -0.064 RESID 44 (I): C 176.060 176.060 174.734 1.326 RESID 44 (I): CA 58.980 58.980 59.400 -0.420 RESID 44 (I): CB 41.420 41.420 40.556 0.864 RESID 44 (I): H 9.030 9.030 8.108 0.922 RESID 45 (F): N 125.390 125.390 126.741 -1.351 RESID 45 (F): HA 5.045 5.045 4.915 0.130 RESID 45 (F): C 174.470 174.470 174.147 0.323 RESID 45 (F): CA 57.020 57.020 56.938 0.082 RESID 45 (F): CB 43.760 43.760 43.050 0.710 RESID 45 (F): H 8.830 8.830 8.935 -0.105 RESID 46 (A): N 132.200 132.200 128.699 3.501 RESID 46 (A): HA 3.690 3.690 3.527 0.163 RESID 46 (A): C 177.290 177.290 177.199 0.091 RESID 46 (A): CA 52.540 52.540 53.110 -0.570 RESID 46 (A): CB 16.570 16.570 16.391 0.179 RESID 46 (A): H 8.810 8.810 8.481 0.329 RESID 47 (G): N 102.340 102.340 102.417 -0.077 RESID 47 (G): C 173.810 173.810 174.491 -0.681 RESID 47 (G): CA 45.350 45.350 44.794 0.556 RESID 47 (G): H 8.130 8.130 8.156 -0.026 RESID 48 (K): N 121.570 121.570 120.890 0.680 RESID 48 (K): HA 4.622 4.622 4.692 -0.070 RESID 48 (K): C 174.700 174.700 174.898 -0.198 RESID 48 (K): CA 54.550 54.550 54.982 -0.432 RESID 48 (K): CB 34.530 34.530 34.743 -0.213 RESID 48 (K): H 7.980 7.980 7.748 0.232 RESID 49 (Q): N 122.410 122.410 123.548 -1.138 RESID 49 (Q): HA 4.560 4.560 4.629 -0.069 RESID 49 (Q): C 175.670 175.670 175.631 0.039 RESID 49 (Q): CA 55.740 55.740 55.461 0.279 RESID 49 (Q): CB 29.000 29.000 29.442 -0.442 RESID 49 (Q): H 8.600 8.600 8.474 0.126 RESID 50 (L): N 125.520 125.520 125.592 -0.072 RESID 50 (L): HA 4.090 4.090 3.836 0.254 RESID 50 (L): C 176.660 176.660 176.476 0.184 RESID 50 (L): CA 54.240 54.240 54.508 -0.268 RESID 50 (L): CB 41.570 41.570 41.699 -0.129 RESID 50 (L): H 8.530 8.530 8.247 0.283 RESID 51 (E): N 122.940 122.940 124.654 -1.714 RESID 51 (E): HA 4.488 4.488 4.482 0.006 RESID 51 (E): C 175.870 175.870 177.308 -1.438 RESID 51 (E): CA 55.960 55.960 56.216 -0.256 RESID 51 (E): CB 31.570 31.570 30.665 0.905 RESID 51 (E): H 8.400 8.400 8.324 0.076 RESID 52 (D): N 120.030 120.030 125.387 -5.357 RESID 52 (D): HA 4.359 4.359 4.426 -0.067 RESID 52 (D): C 177.330 177.330 178.134 -0.804 RESID 52 (D): CA 56.960 56.960 57.713 -0.753 RESID 52 (D): CB 40.850 40.850 40.636 0.214 RESID 52 (D): H 8.160 8.160 8.876 -0.716 RESID 53 (G): N 106.660 106.660 104.664 1.996 RESID 53 (G): C 174.870 174.870 174.809 0.061 RESID 53 (G): CA 45.170 45.170 44.923 0.247 RESID 53 (G): H 9.390 9.390 8.282 1.108 RESID 54 (R): N 119.050 119.050 121.134 -2.084 RESID 54 (R): HA 4.695 4.695 4.292 0.403 RESID 54 (R): C 175.350 175.350 175.808 -0.458 RESID 54 (R): CA 54.390 54.390 56.109 -1.719 RESID 54 (R): CB 32.650 32.650 31.470 1.180 RESID 54 (R): H 7.460 7.460 7.391 0.069 RESID 55 (T): N 108.400 108.400 112.476 -4.076 RESID 55 (T): HA 5.240 5.240 4.769 0.471 RESID 55 (T): C 176.560 176.560 175.758 0.802 RESID 55 (T): CA 59.690 59.690 60.726 -1.036 RESID 55 (T): CB 72.260 72.260 70.851 1.409 RESID 55 (T): H 8.730 8.730 8.518 0.212 RESID 56 (L): N 117.920 117.920 123.371 -5.451 RESID 56 (L): HA 4.060 4.060 3.779 0.281 RESID 56 (L): C 180.810 180.810 178.757 2.053 RESID 56 (L): CA 58.710 58.710 58.603 0.106 RESID 56 (L): CB 40.370 40.370 41.176 -0.806 RESID 56 (L): H 8.140 8.140 8.423 -0.283 RESID 57 (S): N 113.330 113.330 113.652 -0.322 RESID 57 (S): HA 4.370 4.370 4.035 0.335 RESID 57 (S): C 178.310 178.310 176.873 1.437 RESID 57 (S): CA 61.080 61.080 61.629 -0.548 RESID 57 (S): CB 62.530 62.530 62.713 -0.183 RESID 57 (S): H 8.470 8.470 7.938 0.532 RESID 58 (D): N 124.190 124.190 122.693 1.497 RESID 58 (D): HA 4.296 4.296 4.283 0.013 RESID 58 (D): C 177.400 177.400 177.938 -0.538 RESID 58 (D): CA 57.180 57.180 56.949 0.231 RESID 58 (D): CB 40.100 40.100 40.418 -0.318 RESID 58 (D): H 7.930 7.930 7.419 0.511 RESID 59 (Y): N 115.510 115.510 115.824 -0.314 RESID 59 (Y): HA 4.670 4.670 4.681 -0.011 RESID 59 (Y): C 174.700 174.700 175.080 -0.380 RESID 59 (Y): CA 58.250 58.250 56.647 1.603 RESID 59 (Y): CB 40.070 40.070 36.954 3.116 RESID 59 (Y): H 7.250 7.250 7.256 -0.006 RESID 60 (N): N 115.900 115.900 115.223 0.677 RESID 60 (N): HA 4.355 4.355 4.359 -0.004 RESID 60 (N): C 174.340 174.340 174.366 -0.026 RESID 60 (N): CA 54.120 54.120 54.331 -0.211 RESID 60 (N): CB 37.410 37.410 37.919 -0.509 RESID 60 (N): H 8.150 8.150 7.690 0.460 RESID 61 (I): N 118.600 118.600 119.531 -0.931 RESID 61 (I): HA 3.393 3.393 3.734 -0.341 RESID 61 (I): C 174.610 174.610 175.197 -0.587 RESID 61 (I): CA 62.420 62.420 60.503 1.917 RESID 61 (I): CB 36.740 36.740 34.916 1.823 RESID 61 (I): H 7.250 7.250 7.377 -0.127 RESID 62 (Q): N 124.740 124.740 126.239 -1.499 RESID 62 (Q): HA 4.506 4.506 4.464 0.042 RESID 62 (Q): C 175.970 175.970 176.144 -0.174 RESID 62 (Q): CA 53.660 53.660 54.711 -1.051 RESID 62 (Q): CB 31.650 31.650 30.801 0.849 RESID 62 (Q): H 7.610 7.610 7.897 -0.287 RESID 63 (K): N 120.300 120.300 120.275 0.025 RESID 63 (K): HA 4.001 4.001 3.893 0.108 RESID 63 (K): C 175.810 175.810 176.980 -1.170 RESID 63 (K): CA 57.790 57.790 57.676 0.114 RESID 63 (K): CB 32.650 32.650 31.578 1.072 RESID 63 (K): H 8.490 8.490 8.491 -0.001 RESID 64 (E): N 113.950 113.950 119.586 -5.636 RESID 64 (E): HA 3.465 3.465 3.606 -0.141 RESID 64 (E): C 175.250 175.250 176.625 -1.375 RESID 64 (E): CA 57.890 57.890 58.252 -0.362 RESID 64 (E): CB 25.900 25.900 28.246 -2.346 RESID 64 (E): H 9.280 9.280 8.959 0.321 RESID 65 (S): N 114.730 114.730 116.449 -1.719 RESID 65 (S): HA 4.640 4.640 4.409 0.231 RESID 65 (S): C 172.160 172.160 174.037 -1.877 RESID 65 (S): CA 60.890 60.890 59.725 1.165 RESID 65 (S): CB 64.910 64.910 63.395 1.514 RESID 65 (S): H 7.670 7.670 7.592 0.078 RESID 66 (T): N 117.110 117.110 122.418 -5.308 RESID 66 (T): HA 5.270 5.270 4.569 0.701 RESID 66 (T): C 173.950 173.950 174.556 -0.606 RESID 66 (T): CA 62.340 62.340 62.798 -0.458 RESID 66 (T): CB 70.080 70.080 69.366 0.714 RESID 66 (T): H 8.730 8.730 8.443 0.287 RESID 67 (L): N 127.110 127.110 128.763 -1.653 RESID 67 (L): HA 5.060 5.060 4.713 0.347 RESID 67 (L): C 175.770 175.770 176.180 -0.410 RESID 67 (L): CA 53.900 53.900 55.242 -1.342 RESID 67 (L): CB 44.260 44.260 42.749 1.511 RESID 67 (L): H 9.410 9.410 9.067 0.343 RESID 68 (H): N 118.380 118.380 120.819 -2.439 RESID 68 (H): HA 5.240 5.240 5.642 -0.402 RESID 68 (H): C 173.150 173.150 173.922 -0.772 RESID 68 (H): CA 55.000 55.000 53.976 1.024 RESID 68 (H): CB 30.530 30.530 33.822 -3.292 RESID 68 (H): H 9.230 9.230 9.141 0.089 RESID 69 (L): N 124.460 124.460 120.672 3.788 RESID 69 (L): HA 5.190 5.190 4.862 0.328 RESID 69 (L): C 175.270 175.270 173.909 1.361 RESID 69 (L): CA 53.890 53.890 54.940 -1.050 RESID 69 (L): CB 44.380 44.380 44.733 -0.353 RESID 69 (L): H 8.340 8.340 6.793 1.547 RESID 70 (V): N 126.940 126.940 126.438 0.502 RESID 70 (V): HA 4.350 4.350 4.487 -0.137 RESID 70 (V): C 174.000 174.000 174.589 -0.589 RESID 70 (V): CA 60.800 60.800 60.463 0.337 RESID 70 (V): CB 34.910 34.910 33.836 1.074 RESID 70 (V): H 9.200 9.200 7.939 1.261 RESID 71 (L): N 123.130 123.130 126.846 -3.716 RESID 71 (L): HA 5.060 5.060 4.759 0.301 RESID 71 (L): C 177.830 177.830 177.222 0.608 RESID 71 (L): CA 53.940 53.940 53.689 0.251 RESID 71 (L): CB 42.850 42.850 43.031 -0.181 RESID 71 (L): H 8.120 8.120 8.427 -0.307 RESID 72 (R): N 123.490 123.490 122.710 0.780 RESID 72 (R): HA 4.301 4.301 4.263 0.038 RESID 72 (R): C 175.350 175.350 176.338 -0.988 RESID 72 (R): CA 55.610 55.610 56.245 -0.635 RESID 72 (R): CB 31.350 31.350 30.740 0.610 RESID 72 (R): H 8.580 8.580 8.085 0.495 N HA C CA CB H RESID 3 (I): -1.380 0.008 -0.862 0.042 0.812 0.072 RESID 4 (F): -2.316 0.459 0.016 -0.693 0.039 0.235 RESID 5 (V): -2.032 -0.239 -0.143 -0.637 1.136 0.342 RESID 6 (K): -1.461 0.599 1.583 -0.275 -0.360 -0.021 RESID 7 (T): -0.758 0.612 1.167 -0.165 0.272 0.642 RESID 8 (L): -1.399 -0.181 1.738 1.153 -0.182 0.728 RESID 9 (T): -1.864 -0.000 0.101 0.731 0.709 0.060 RESID 10 (G): -1.885 ----- 0.411 0.423 ----- 0.084 RESID 11 (K): -2.473 -0.172 0.437 0.743 0.141 -0.293 RESID 12 (T): -2.202 0.158 -0.236 0.011 0.230 0.166 RESID 13 (I): 0.399 0.137 -0.010 -0.402 -1.067 0.376 RESID 14 (T): -1.720 0.263 -0.010 -1.252 0.489 0.123 RESID 15 (L): -4.239 0.173 -0.308 -0.968 1.825 0.188 RESID 16 (E): -2.315 0.184 -0.120 -0.674 -0.717 -0.519 RESID 17 (V): -2.034 0.244 -0.346 -0.808 1.838 0.271 RESID 18 (E): -1.103 0.193 0.947 -0.381 -2.236 0.196 RESID 19 (P): ----- -0.063 -2.409 -0.242 -0.031 ----- RESID 20 (S): -4.936 -0.039 0.270 -0.324 0.774 -0.844 RESID 21 (D): -1.443 0.042 0.586 0.448 -1.429 0.168 RESID 22 (T): -6.581 0.466 0.908 -2.645 1.617 -0.346 RESID 23 (I): -1.567 -0.224 1.594 -0.562 -2.560 -0.322 RESID 24 (E): 0.521 -0.040 0.423 0.496 -1.340 1.497 RESID 25 (N): 1.728 0.009 0.503 0.051 0.230 0.440 RESID 26 (V): 1.144 -0.135 -0.376 0.750 -0.708 -0.331 RESID 27 (K): 0.619 0.475 1.602 0.554 1.253 0.664 RESID 28 (A): 1.425 0.114 1.192 -0.042 -0.524 -0.341 RESID 29 (K): 1.457 0.110 1.166 0.686 0.974 0.303 RESID 30 (I): 0.385 -0.099 0.875 0.461 -0.820 0.572 RESID 31 (Q): 3.582 -0.156 0.662 0.797 -0.674 0.779 RESID 32 (D): -0.367 -0.030 -0.567 0.281 -0.141 -0.225 RESID 33 (K): -1.901 -0.102 0.536 1.058 0.099 -0.073 RESID 34 (E): -1.500 0.115 1.373 -0.610 1.367 0.616 RESID 35 (G): -0.518 ----- -0.766 -0.206 ----- 0.226 RESID 36 (I): -1.427 0.020 -0.500 1.029 3.624 -1.654 RESID 37 (P): ----- -0.059 0.356 -0.284 0.220 ----- RESID 38 (P): ----- -0.087 -0.023 0.226 0.801 ----- RESID 39 (D): -3.815 0.022 -1.688 -1.556 -1.062 -0.098 RESID 40 (Q): -2.074 0.448 -1.587 -2.751 0.909 0.103 RESID 41 (Q): -0.077 0.052 0.923 -0.256 2.330 -0.048 RESID 42 (R): 0.465 -0.149 -0.948 1.388 -0.287 0.540 RESID 43 (L): -1.113 ----- -0.993 -0.881 2.611 0.046 RESID 44 (I): -1.114 -0.064 1.326 -0.420 0.864 0.922 RESID 45 (F): -1.351 0.130 0.323 0.082 0.710 -0.105 RESID 46 (A): 3.501 0.163 0.091 -0.570 0.179 0.329 RESID 47 (G): -0.077 ----- -0.681 0.556 ----- -0.026 RESID 48 (K): 0.680 -0.070 -0.198 -0.432 -0.213 0.232 RESID 49 (Q): -1.138 -0.069 0.039 0.279 -0.442 0.126 RESID 50 (L): -0.072 0.254 0.184 -0.268 -0.129 0.283 RESID 51 (E): -1.714 0.006 -1.438 -0.256 0.905 0.076 RESID 52 (D): -5.357 -0.067 -0.804 -0.753 0.214 -0.716 RESID 53 (G): 1.996 ----- 0.061 0.247 ----- 1.108 RESID 54 (R): -2.084 0.403 -0.458 -1.719 1.180 0.069 RESID 55 (T): -4.076 0.471 0.802 -1.036 1.409 0.212 RESID 56 (L): -5.451 0.281 2.053 0.106 -0.806 -0.283 RESID 57 (S): -0.322 0.335 1.437 -0.548 -0.183 0.532 RESID 58 (D): 1.497 0.013 -0.538 0.231 -0.318 0.511 RESID 59 (Y): -0.314 -0.011 -0.380 1.603 3.116 -0.006 RESID 60 (N): 0.677 -0.004 -0.026 -0.211 -0.509 0.460 RESID 61 (I): -0.931 -0.341 -0.587 1.917 1.823 -0.127 RESID 62 (Q): -1.499 0.042 -0.174 -1.051 0.849 -0.287 RESID 63 (K): 0.025 0.108 -1.170 0.114 1.072 -0.001 RESID 64 (E): -5.636 -0.141 -1.375 -0.362 -2.346 0.321 RESID 65 (S): -1.719 0.231 -1.877 1.165 1.514 0.078 RESID 66 (T): -5.308 0.701 -0.606 -0.458 0.714 0.287 RESID 67 (L): -1.653 0.347 -0.410 -1.342 1.511 0.343 RESID 68 (H): -2.439 -0.402 -0.772 1.024 -3.292 0.089 RESID 69 (L): 3.788 0.328 1.361 -1.050 -0.353 1.547 RESID 70 (V): 0.502 -0.137 -0.589 0.337 1.074 1.261 RESID 71 (L): -3.716 0.301 0.608 0.251 -0.181 -0.307 RESID 72 (R): 0.780 0.038 -0.988 -0.635 0.610 0.495 DATA CS_STAT_INFO N RMS: 2.422 ppm Count: 68 Average Difference: 1.129 +/- 2.159 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 74 Average Difference: -0.124 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.936 ppm Count: 71 Average Difference: -0.044 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 0.875 ppm Count: 71 Average Difference: 0.136 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 67 Average Difference: -0.304 +/- 1.259 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 68 Average Difference: -0.178 +/- 0.503 ppm ############################################################################ For conformer 65: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.424 0.796 RESID 2 (Q): HA 5.249 5.249 5.170 0.079 RESID 2 (Q): C 175.920 175.920 174.149 1.771 RESID 2 (Q): CA 55.080 55.080 53.851 1.229 RESID 2 (Q): CB 30.760 30.760 32.068 -1.308 RESID 2 (Q): H 8.900 8.900 8.515 0.385 RESID 3 (I): N 115.340 115.340 117.409 -2.069 RESID 3 (I): HA 4.213 4.213 4.709 -0.496 RESID 3 (I): C 172.450 172.450 173.457 -1.007 RESID 3 (I): CA 59.570 59.570 58.949 0.621 RESID 3 (I): CB 42.210 42.210 41.482 0.728 RESID 3 (I): H 8.320 8.320 7.533 0.787 RESID 4 (F): N 118.110 118.110 120.580 -2.470 RESID 4 (F): HA 5.630 5.630 5.313 0.317 RESID 4 (F): C 175.320 175.320 174.700 0.620 RESID 4 (F): CA 55.210 55.210 55.548 -0.338 RESID 4 (F): CB 41.480 41.480 40.855 0.625 RESID 4 (F): H 8.610 8.610 8.418 0.192 RESID 5 (V): N 121.000 121.000 118.296 2.704 RESID 5 (V): HA 4.725 4.725 4.923 -0.198 RESID 5 (V): C 174.870 174.870 174.429 0.441 RESID 5 (V): CA 60.620 60.620 60.113 0.507 RESID 5 (V): CB 34.230 34.230 34.196 0.034 RESID 5 (V): H 9.300 9.300 9.119 0.181 RESID 6 (K): N 127.520 127.520 128.510 -0.990 RESID 6 (K): HA 5.367 5.367 4.972 0.395 RESID 6 (K): C 177.140 177.140 176.063 1.077 RESID 6 (K): CA 54.520 54.520 54.782 -0.263 RESID 6 (K): CB 35.050 35.050 35.656 -0.606 RESID 6 (K): H 8.820 8.820 8.982 -0.162 RESID 7 (T): N 115.400 115.400 117.648 -2.248 RESID 7 (T): HA 4.970 4.970 4.653 0.317 RESID 7 (T): C 176.910 176.910 176.184 0.726 RESID 7 (T): CA 60.470 60.470 60.211 0.259 RESID 7 (T): CB 70.630 70.630 70.891 -0.261 RESID 7 (T): H 8.730 8.730 8.845 -0.115 RESID 8 (L): N 121.330 121.330 120.910 0.420 RESID 8 (L): HA 4.310 4.310 4.380 -0.070 RESID 8 (L): C 178.800 178.800 177.516 1.284 RESID 8 (L): CA 57.580 57.580 56.524 1.056 RESID 8 (L): CB 41.970 41.970 42.283 -0.313 RESID 8 (L): H 9.100 9.100 8.779 0.321 RESID 9 (T): N 105.590 105.590 110.100 -4.510 RESID 9 (T): HA 4.428 4.428 4.437 -0.009 RESID 9 (T): C 175.520 175.520 175.302 0.218 RESID 9 (T): CA 61.400 61.400 61.622 -0.222 RESID 9 (T): CB 69.140 69.140 70.036 -0.896 RESID 9 (T): H 7.630 7.630 7.517 0.113 RESID 10 (G): N 108.890 108.890 111.276 -2.386 RESID 10 (G): C 174.070 174.070 174.184 -0.114 RESID 10 (G): CA 45.460 45.460 44.957 0.503 RESID 10 (G): H 7.810 7.810 7.775 0.035 RESID 11 (K): N 121.600 121.600 121.954 -0.354 RESID 11 (K): HA 4.361 4.361 4.397 -0.036 RESID 11 (K): C 175.940 175.940 175.186 0.754 RESID 11 (K): CA 56.280 56.280 55.977 0.303 RESID 11 (K): CB 33.200 33.200 33.366 -0.166 RESID 11 (K): H 7.280 7.280 7.638 -0.358 RESID 12 (T): N 120.440 120.440 118.440 2.000 RESID 12 (T): HA 5.046 5.046 4.684 0.362 RESID 12 (T): C 174.320 174.320 174.207 0.113 RESID 12 (T): CA 62.390 62.390 62.133 0.258 RESID 12 (T): CB 69.910 69.910 69.368 0.542 RESID 12 (T): H 8.650 8.650 8.307 0.343 RESID 13 (I): N 127.110 127.110 129.540 -2.430 RESID 13 (I): HA 4.544 4.544 4.146 0.398 RESID 13 (I): C 175.220 175.220 175.467 -0.247 RESID 13 (I): CA 59.980 59.980 61.762 -1.782 RESID 13 (I): CB 40.950 40.950 38.551 2.399 RESID 13 (I): H 9.450 9.450 9.149 0.301 RESID 14 (T): N 121.520 121.520 123.288 -1.768 RESID 14 (T): HA 4.964 4.964 4.851 0.113 RESID 14 (T): C 173.790 173.790 173.941 -0.151 RESID 14 (T): CA 61.940 61.940 62.242 -0.302 RESID 14 (T): CB 69.650 69.650 69.594 0.057 RESID 14 (T): H 8.710 8.710 8.571 0.139 RESID 15 (L): N 124.800 124.800 127.948 -3.148 RESID 15 (L): HA 4.780 4.780 4.646 0.134 RESID 15 (L): C 174.670 174.670 175.460 -0.790 RESID 15 (L): CA 52.830 52.830 53.700 -0.870 RESID 15 (L): CB 47.070 47.070 44.562 2.508 RESID 15 (L): H 8.710 8.710 8.264 0.446 RESID 16 (E): N 122.160 122.160 122.933 -0.773 RESID 16 (E): HA 4.917 4.917 5.172 -0.255 RESID 16 (E): C 175.860 175.860 175.646 0.214 RESID 16 (E): CA 54.820 54.820 55.386 -0.566 RESID 16 (E): CB 29.450 29.450 30.922 -1.472 RESID 16 (E): H 8.140 8.140 8.454 -0.314 RESID 17 (V): N 117.210 117.210 120.811 -3.601 RESID 17 (V): HA 4.714 4.714 4.671 0.043 RESID 17 (V): C 174.160 174.160 174.093 0.067 RESID 17 (V): CA 58.430 58.430 59.024 -0.594 RESID 17 (V): CB 36.400 36.400 35.267 1.133 RESID 17 (V): H 8.900 8.900 8.473 0.427 RESID 18 (E): N 118.990 118.990 119.578 -0.588 RESID 18 (E): HA 5.079 5.079 4.824 0.255 RESID 18 (E): C 176.160 176.160 174.930 1.230 RESID 18 (E): CA 52.720 52.720 53.285 -0.565 RESID 18 (E): CB 30.310 30.310 31.015 -0.705 RESID 18 (E): H 8.640 8.640 7.826 0.814 RESID 19 (P): HA 4.141 4.141 4.170 -0.029 RESID 19 (P): C 175.310 175.310 177.592 -2.282 RESID 19 (P): CA 65.470 65.470 65.838 -0.368 RESID 19 (P): CB 31.950 31.950 31.998 -0.048 RESID 20 (S): N 103.400 103.400 110.095 -6.695 RESID 20 (S): HA 4.370 4.370 4.398 -0.028 RESID 20 (S): C 174.660 174.660 173.292 1.368 RESID 20 (S): CA 57.400 57.400 58.299 -0.899 RESID 20 (S): CB 63.370 63.370 63.288 0.083 RESID 20 (S): H 7.040 7.040 7.833 -0.793 RESID 21 (D): N 123.480 123.480 122.763 0.717 RESID 21 (D): HA 4.695 4.695 4.570 0.125 RESID 21 (D): C 176.360 176.360 175.547 0.813 RESID 21 (D): CA 55.700 55.700 54.416 1.284 RESID 21 (D): CB 40.800 40.800 41.825 -1.025 RESID 21 (D): H 8.030 8.030 7.569 0.461 RESID 22 (T): N 108.800 108.800 113.861 -5.061 RESID 22 (T): HA 4.920 4.920 4.717 0.203 RESID 22 (T): C 176.750 176.750 175.724 1.026 RESID 22 (T): CA 59.690 59.690 60.445 -0.755 RESID 22 (T): CB 71.200 71.200 70.945 0.255 RESID 22 (T): H 7.900 7.900 8.319 -0.419 RESID 23 (I): N 121.190 121.190 122.447 -1.257 RESID 23 (I): HA 3.657 3.657 3.847 -0.190 RESID 23 (I): C 179.040 179.040 177.746 1.294 RESID 23 (I): CA 62.260 62.260 62.355 -0.096 RESID 23 (I): CB 34.350 34.350 36.283 -1.933 RESID 23 (I): H 8.560 8.560 8.894 -0.334 RESID 24 (E): N 120.830 120.830 120.302 0.528 RESID 24 (E): HA 3.917 3.917 3.870 0.047 RESID 24 (E): C 178.640 178.640 178.940 -0.300 RESID 24 (E): CA 60.220 60.220 60.210 0.010 RESID 24 (E): CB 28.280 28.280 29.380 -1.100 RESID 24 (E): H 9.760 9.760 8.447 1.313 RESID 25 (N): N 120.570 120.570 117.949 2.621 RESID 25 (N): HA 4.525 4.525 4.553 -0.028 RESID 25 (N): C 178.380 178.380 177.645 0.735 RESID 25 (N): CA 56.060 56.060 55.672 0.388 RESID 25 (N): CB 38.450 38.450 38.313 0.137 RESID 25 (N): H 7.920 7.920 7.640 0.280 RESID 26 (V): N 121.710 121.710 120.200 1.510 RESID 26 (V): HA 3.397 3.397 3.812 -0.415 RESID 26 (V): C 177.950 177.950 177.689 0.261 RESID 26 (V): CA 67.660 67.660 64.537 3.123 RESID 26 (V): CB 30.840 30.840 31.198 -0.357 RESID 26 (V): H 8.070 8.070 8.334 -0.264 RESID 27 (K): N 118.860 118.860 120.271 -1.411 RESID 27 (K): HA 4.580 4.580 4.309 0.271 RESID 27 (K): C 180.550 180.550 178.818 1.732 RESID 27 (K): CA 59.250 59.250 59.622 -0.372 RESID 27 (K): CB 33.730 33.730 32.366 1.364 RESID 27 (K): H 8.560 8.560 8.520 0.040 RESID 28 (A): N 123.440 123.440 123.150 0.290 RESID 28 (A): HA 4.160 4.160 4.051 0.109 RESID 28 (A): C 180.300 180.300 179.198 1.102 RESID 28 (A): CA 55.370 55.370 54.995 0.375 RESID 28 (A): CB 17.710 17.710 18.367 -0.657 RESID 28 (A): H 8.060 8.060 8.016 0.044 RESID 29 (K): N 119.940 119.940 119.702 0.238 RESID 29 (K): HA 4.207 4.207 3.887 0.320 RESID 29 (K): C 180.320 180.320 179.186 1.134 RESID 29 (K): CA 59.650 59.650 59.660 -0.010 RESID 29 (K): CB 33.290 33.290 32.229 1.061 RESID 29 (K): H 7.850 7.850 8.105 -0.255 RESID 30 (I): N 121.080 121.080 119.061 2.019 RESID 30 (I): HA 3.507 3.507 3.657 -0.150 RESID 30 (I): C 178.310 178.310 177.691 0.619 RESID 30 (I): CA 66.150 66.150 64.650 1.500 RESID 30 (I): CB 36.800 36.800 37.568 -0.768 RESID 30 (I): H 8.280 8.280 7.430 0.850 RESID 31 (Q): N 123.490 123.490 119.736 3.754 RESID 31 (Q): HA 3.829 3.829 3.956 -0.127 RESID 31 (Q): C 178.890 178.890 178.567 0.323 RESID 31 (Q): CA 60.000 60.000 59.138 0.862 RESID 31 (Q): CB 27.720 27.720 28.469 -0.749 RESID 31 (Q): H 8.580 8.580 7.979 0.601 RESID 32 (D): N 119.360 119.360 118.036 1.324 RESID 32 (D): HA 4.354 4.354 4.439 -0.085 RESID 32 (D): C 177.250 177.250 177.156 0.094 RESID 32 (D): CA 57.190 57.190 56.317 0.873 RESID 32 (D): CB 40.580 40.580 40.747 -0.167 RESID 32 (D): H 8.010 8.010 8.212 -0.202 RESID 33 (K): N 115.130 115.130 118.580 -3.450 RESID 33 (K): HA 4.337 4.337 4.388 -0.051 RESID 33 (K): C 177.870 177.870 178.273 -0.403 RESID 33 (K): CA 58.050 58.050 57.304 0.746 RESID 33 (K): CB 34.170 34.170 33.308 0.862 RESID 33 (K): H 7.430 7.430 7.545 -0.115 RESID 34 (E): N 113.870 113.870 118.009 -4.139 RESID 34 (E): HA 4.625 4.625 4.362 0.263 RESID 34 (E): C 177.840 177.840 177.138 0.702 RESID 34 (E): CA 55.170 55.170 56.477 -1.307 RESID 34 (E): CB 32.660 32.660 30.474 2.186 RESID 34 (E): H 8.740 8.740 7.995 0.745 RESID 35 (G): N 108.650 108.650 107.588 1.062 RESID 35 (G): C 173.960 173.960 174.417 -0.457 RESID 35 (G): CA 46.080 46.080 45.412 0.668 RESID 35 (G): H 8.530 8.530 7.801 0.729 RESID 36 (I): N 119.880 119.880 120.332 -0.452 RESID 36 (I): HA 4.445 4.445 4.337 0.108 RESID 36 (I): C 173.590 173.590 173.840 -0.250 RESID 36 (I): CA 57.750 57.750 58.058 -0.308 RESID 36 (I): CB 40.580 40.580 37.965 2.615 RESID 36 (I): H 6.150 6.150 7.627 -1.477 RESID 37 (P): HA 4.634 4.634 4.682 -0.048 RESID 37 (P): C 176.940 176.940 176.141 0.799 RESID 37 (P): CA 61.660 61.660 61.686 -0.026 RESID 37 (P): CB 31.850 31.850 31.524 0.326 RESID 38 (P): HA 4.117 4.117 4.137 -0.020 RESID 38 (P): C 178.320 178.320 178.505 -0.185 RESID 38 (P): CA 66.260 66.260 65.625 0.635 RESID 38 (P): CB 32.890 32.890 32.009 0.881 RESID 39 (D): N 113.380 113.380 117.342 -3.962 RESID 39 (D): HA 4.430 4.430 4.216 0.214 RESID 39 (D): C 177.090 177.090 178.284 -1.194 RESID 39 (D): CA 55.640 55.640 57.510 -1.870 RESID 39 (D): CB 39.540 39.540 40.468 -0.928 RESID 39 (D): H 8.550 8.550 8.905 -0.355 RESID 40 (Q): N 116.780 116.780 116.610 0.170 RESID 40 (Q): HA 4.464 4.464 4.311 0.153 RESID 40 (Q): C 175.380 175.380 175.786 -0.406 RESID 40 (Q): CA 55.640 55.640 55.760 -0.119 RESID 40 (Q): CB 30.140 30.140 29.201 0.939 RESID 40 (Q): H 7.820 7.820 7.726 0.094 RESID 41 (Q): N 117.720 117.720 120.043 -2.323 RESID 41 (Q): HA 4.244 4.244 4.507 -0.263 RESID 41 (Q): C 176.300 176.300 175.142 1.158 RESID 41 (Q): CA 56.470 56.470 56.473 -0.003 RESID 41 (Q): CB 31.650 31.650 29.247 2.403 RESID 41 (Q): H 7.480 7.480 7.406 0.074 RESID 42 (R): N 122.680 122.680 124.910 -2.230 RESID 42 (R): HA 4.500 4.500 4.607 -0.107 RESID 42 (R): C 174.050 174.050 173.971 0.079 RESID 42 (R): CA 55.050 55.050 55.078 -0.028 RESID 42 (R): CB 31.750 31.750 32.806 -1.056 RESID 42 (R): H 8.530 8.530 8.850 -0.320 RESID 43 (L): N 124.040 124.040 127.899 -3.859 RESID 43 (L): C 175.290 175.290 174.848 0.442 RESID 43 (L): CA 52.980 52.980 54.302 -1.322 RESID 43 (L): CB 45.790 45.790 43.538 2.252 RESID 43 (L): H 8.820 8.820 8.847 -0.027 RESID 44 (I): N 121.920 121.920 123.550 -1.630 RESID 44 (I): HA 4.992 4.992 4.748 0.244 RESID 44 (I): C 176.060 176.060 174.629 1.431 RESID 44 (I): CA 58.980 58.980 59.426 -0.446 RESID 44 (I): CB 41.420 41.420 40.119 1.301 RESID 44 (I): H 9.030 9.030 8.104 0.926 RESID 45 (F): N 125.390 125.390 127.803 -2.413 RESID 45 (F): HA 5.045 5.045 4.923 0.122 RESID 45 (F): C 174.470 174.470 174.480 -0.010 RESID 45 (F): CA 57.020 57.020 56.382 0.638 RESID 45 (F): CB 43.760 43.760 42.581 1.179 RESID 45 (F): H 8.830 8.830 8.699 0.131 RESID 46 (A): N 132.200 132.200 129.706 2.494 RESID 46 (A): HA 3.690 3.690 3.648 0.042 RESID 46 (A): C 177.290 177.290 177.337 -0.047 RESID 46 (A): CA 52.540 52.540 52.823 -0.283 RESID 46 (A): CB 16.570 16.570 16.599 -0.029 RESID 46 (A): H 8.810 8.810 8.914 -0.104 RESID 47 (G): N 102.340 102.340 104.184 -1.844 RESID 47 (G): C 173.810 173.810 174.633 -0.823 RESID 47 (G): CA 45.350 45.350 45.350 0.000 RESID 47 (G): H 8.130 8.130 8.430 -0.300 RESID 48 (K): N 121.570 121.570 122.917 -1.347 RESID 48 (K): HA 4.622 4.622 4.521 0.101 RESID 48 (K): C 174.700 174.700 175.131 -0.431 RESID 48 (K): CA 54.550 54.550 54.889 -0.339 RESID 48 (K): CB 34.530 34.530 34.022 0.508 RESID 48 (K): H 7.980 7.980 7.688 0.292 RESID 49 (Q): N 122.410 122.410 125.967 -3.557 RESID 49 (Q): HA 4.560 4.560 4.546 0.014 RESID 49 (Q): C 175.670 175.670 175.325 0.345 RESID 49 (Q): CA 55.740 55.740 56.327 -0.587 RESID 49 (Q): CB 29.000 29.000 29.380 -0.380 RESID 49 (Q): H 8.600 8.600 8.663 -0.063 RESID 50 (L): N 125.520 125.520 128.636 -3.116 RESID 50 (L): HA 4.090 4.090 3.987 0.103 RESID 50 (L): C 176.660 176.660 175.982 0.678 RESID 50 (L): CA 54.240 54.240 54.057 0.183 RESID 50 (L): CB 41.570 41.570 41.918 -0.348 RESID 50 (L): H 8.530 8.530 8.281 0.249 RESID 51 (E): N 122.940 122.940 124.617 -1.677 RESID 51 (E): HA 4.488 4.488 4.581 -0.093 RESID 51 (E): C 175.870 175.870 176.943 -1.073 RESID 51 (E): CA 55.960 55.960 55.393 0.567 RESID 51 (E): CB 31.570 31.570 31.558 0.012 RESID 51 (E): H 8.400 8.400 8.737 -0.337 RESID 52 (D): N 120.030 120.030 125.114 -5.084 RESID 52 (D): HA 4.359 4.359 4.440 -0.081 RESID 52 (D): C 177.330 177.330 178.221 -0.891 RESID 52 (D): CA 56.960 56.960 57.509 -0.549 RESID 52 (D): CB 40.850 40.850 40.659 0.191 RESID 52 (D): H 8.160 8.160 8.836 -0.676 RESID 53 (G): N 106.660 106.660 106.398 0.262 RESID 53 (G): C 174.870 174.870 174.196 0.674 RESID 53 (G): CA 45.170 45.170 45.203 -0.033 RESID 53 (G): H 9.390 9.390 8.535 0.855 RESID 54 (R): N 119.050 119.050 119.904 -0.854 RESID 54 (R): HA 4.695 4.695 4.550 0.145 RESID 54 (R): C 175.350 175.350 175.061 0.289 RESID 54 (R): CA 54.390 54.390 53.569 0.821 RESID 54 (R): CB 32.650 32.650 32.249 0.401 RESID 54 (R): H 7.460 7.460 7.162 0.298 RESID 55 (T): N 108.400 108.400 110.805 -2.405 RESID 55 (T): HA 5.240 5.240 5.119 0.121 RESID 55 (T): C 176.560 176.560 176.116 0.444 RESID 55 (T): CA 59.690 59.690 59.698 -0.008 RESID 55 (T): CB 72.260 72.260 71.640 0.620 RESID 55 (T): H 8.730 8.730 8.817 -0.087 RESID 56 (L): N 117.920 117.920 121.450 -3.530 RESID 56 (L): HA 4.060 4.060 4.018 0.042 RESID 56 (L): C 180.810 180.810 178.856 1.954 RESID 56 (L): CA 58.710 58.710 58.295 0.415 RESID 56 (L): CB 40.370 40.370 41.425 -1.055 RESID 56 (L): H 8.140 8.140 8.403 -0.263 RESID 57 (S): N 113.330 113.330 115.454 -2.124 RESID 57 (S): HA 4.370 4.370 4.055 0.315 RESID 57 (S): C 178.310 178.310 176.834 1.476 RESID 57 (S): CA 61.080 61.080 61.383 -0.303 RESID 57 (S): CB 62.530 62.530 62.721 -0.192 RESID 57 (S): H 8.470 8.470 7.867 0.603 RESID 58 (D): N 124.190 124.190 123.122 1.068 RESID 58 (D): HA 4.296 4.296 4.320 -0.024 RESID 58 (D): C 177.400 177.400 176.709 0.691 RESID 58 (D): CA 57.180 57.180 56.713 0.467 RESID 58 (D): CB 40.100 40.100 40.225 -0.125 RESID 58 (D): H 7.930 7.930 8.014 -0.084 RESID 59 (Y): N 115.510 115.510 115.442 0.068 RESID 59 (Y): HA 4.670 4.670 4.607 0.063 RESID 59 (Y): C 174.700 174.700 175.437 -0.737 RESID 59 (Y): CA 58.250 58.250 56.625 1.625 RESID 59 (Y): CB 40.070 40.070 37.486 2.584 RESID 59 (Y): H 7.250 7.250 7.042 0.208 RESID 60 (N): N 115.900 115.900 114.742 1.158 RESID 60 (N): HA 4.355 4.355 4.367 -0.012 RESID 60 (N): C 174.340 174.340 174.632 -0.292 RESID 60 (N): CA 54.120 54.120 54.641 -0.521 RESID 60 (N): CB 37.410 37.410 37.631 -0.221 RESID 60 (N): H 8.150 8.150 8.218 -0.068 RESID 61 (I): N 118.600 118.600 119.279 -0.679 RESID 61 (I): HA 3.393 3.393 3.610 -0.217 RESID 61 (I): C 174.610 174.610 175.031 -0.421 RESID 61 (I): CA 62.420 62.420 62.451 -0.031 RESID 61 (I): CB 36.740 36.740 37.599 -0.859 RESID 61 (I): H 7.250 7.250 7.609 -0.359 RESID 62 (Q): N 124.740 124.740 123.443 1.297 RESID 62 (Q): HA 4.506 4.506 4.741 -0.235 RESID 62 (Q): C 175.970 175.970 175.278 0.692 RESID 62 (Q): CA 53.660 53.660 53.618 0.042 RESID 62 (Q): CB 31.650 31.650 33.516 -1.866 RESID 62 (Q): H 7.610 7.610 7.854 -0.244 RESID 63 (K): N 120.300 120.300 123.196 -2.896 RESID 63 (K): HA 4.001 4.001 4.004 -0.003 RESID 63 (K): C 175.810 175.810 176.146 -0.336 RESID 63 (K): CA 57.790 57.790 58.320 -0.530 RESID 63 (K): CB 32.650 32.650 31.424 1.226 RESID 63 (K): H 8.490 8.490 8.645 -0.155 RESID 64 (E): N 113.950 113.950 117.581 -3.631 RESID 64 (E): HA 3.465 3.465 3.992 -0.527 RESID 64 (E): C 175.250 175.250 175.396 -0.146 RESID 64 (E): CA 57.890 57.890 56.972 0.917 RESID 64 (E): CB 25.900 25.900 26.884 -0.984 RESID 64 (E): H 9.280 9.280 8.538 0.742 RESID 65 (S): N 114.730 114.730 116.332 -1.602 RESID 65 (S): HA 4.640 4.640 4.535 0.105 RESID 65 (S): C 172.160 172.160 174.060 -1.900 RESID 65 (S): CA 60.890 60.890 59.977 0.913 RESID 65 (S): CB 64.910 64.910 64.097 0.813 RESID 65 (S): H 7.670 7.670 7.792 -0.122 RESID 66 (T): N 117.110 117.110 118.266 -1.156 RESID 66 (T): HA 5.270 5.270 5.067 0.203 RESID 66 (T): C 173.950 173.950 173.527 0.423 RESID 66 (T): CA 62.340 62.340 61.432 0.908 RESID 66 (T): CB 70.080 70.080 70.712 -0.632 RESID 66 (T): H 8.730 8.730 8.359 0.371 RESID 67 (L): N 127.110 127.110 125.930 1.180 RESID 67 (L): HA 5.060 5.060 4.877 0.183 RESID 67 (L): C 175.770 175.770 175.943 -0.173 RESID 67 (L): CA 53.900 53.900 53.465 0.435 RESID 67 (L): CB 44.260 44.260 43.911 0.348 RESID 67 (L): H 9.410 9.410 8.022 1.388 RESID 68 (H): N 118.380 118.380 120.833 -2.453 RESID 68 (H): HA 5.240 5.240 5.005 0.235 RESID 68 (H): C 173.150 173.150 174.879 -1.729 RESID 68 (H): CA 55.000 55.000 54.862 0.138 RESID 68 (H): CB 30.530 30.530 29.546 0.984 RESID 68 (H): H 9.230 9.230 8.392 0.838 RESID 69 (L): N 124.460 124.460 127.698 -3.238 RESID 69 (L): HA 5.190 5.190 4.285 0.905 RESID 69 (L): C 175.270 175.270 175.433 -0.163 RESID 69 (L): CA 53.890 53.890 55.741 -1.851 RESID 69 (L): CB 44.380 44.380 41.863 2.517 RESID 69 (L): H 8.340 8.340 8.610 -0.270 RESID 70 (V): N 126.940 126.940 123.368 3.572 RESID 70 (V): HA 4.350 4.350 4.613 -0.263 RESID 70 (V): C 174.000 174.000 174.131 -0.131 RESID 70 (V): CA 60.800 60.800 59.651 1.149 RESID 70 (V): CB 34.910 34.910 35.602 -0.692 RESID 70 (V): H 9.200 9.200 8.984 0.216 RESID 71 (L): N 123.130 123.130 123.175 -0.045 RESID 71 (L): HA 5.060 5.060 5.180 -0.120 RESID 71 (L): C 177.830 177.830 177.856 -0.026 RESID 71 (L): CA 53.940 53.940 53.718 0.222 RESID 71 (L): CB 42.850 42.850 43.059 -0.209 RESID 71 (L): H 8.120 8.120 8.435 -0.315 RESID 72 (R): N 123.490 123.490 122.207 1.283 RESID 72 (R): HA 4.301 4.301 4.450 -0.149 RESID 72 (R): C 175.350 175.350 178.460 -3.110 RESID 72 (R): CA 55.610 55.610 57.444 -1.834 RESID 72 (R): CB 31.350 31.350 30.123 1.226 RESID 72 (R): H 8.580 8.580 8.829 -0.249 N HA C CA CB H RESID 3 (I): -2.069 -0.496 -1.007 0.621 0.728 0.787 RESID 4 (F): -2.470 0.317 0.620 -0.338 0.625 0.192 RESID 5 (V): 2.704 -0.198 0.441 0.507 0.034 0.181 RESID 6 (K): -0.990 0.395 1.077 -0.263 -0.606 -0.162 RESID 7 (T): -2.248 0.317 0.726 0.259 -0.261 -0.115 RESID 8 (L): 0.420 -0.070 1.284 1.056 -0.313 0.321 RESID 9 (T): -4.510 -0.009 0.218 -0.222 -0.896 0.113 RESID 10 (G): -2.386 ----- -0.114 0.503 ----- 0.035 RESID 11 (K): -0.354 -0.036 0.754 0.303 -0.166 -0.358 RESID 12 (T): 2.000 0.362 0.113 0.258 0.542 0.343 RESID 13 (I): -2.430 0.398 -0.247 -1.782 2.399 0.301 RESID 14 (T): -1.768 0.113 -0.151 -0.302 0.057 0.139 RESID 15 (L): -3.148 0.134 -0.790 -0.870 2.508 0.446 RESID 16 (E): -0.773 -0.255 0.214 -0.566 -1.472 -0.314 RESID 17 (V): -3.601 0.043 0.067 -0.594 1.133 0.427 RESID 18 (E): -0.588 0.255 1.230 -0.565 -0.705 0.814 RESID 19 (P): ----- -0.029 -2.282 -0.368 -0.048 ----- RESID 20 (S): -6.695 -0.028 1.368 -0.899 0.083 -0.793 RESID 21 (D): 0.717 0.125 0.813 1.284 -1.025 0.461 RESID 22 (T): -5.061 0.203 1.026 -0.755 0.255 -0.419 RESID 23 (I): -1.257 -0.190 1.294 -0.096 -1.933 -0.334 RESID 24 (E): 0.528 0.047 -0.300 0.010 -1.100 1.313 RESID 25 (N): 2.621 -0.028 0.735 0.388 0.137 0.280 RESID 26 (V): 1.510 -0.415 0.261 3.123 -0.357 -0.264 RESID 27 (K): -1.411 0.271 1.732 -0.372 1.364 0.040 RESID 28 (A): 0.290 0.109 1.102 0.375 -0.657 0.044 RESID 29 (K): 0.238 0.320 1.134 -0.010 1.061 -0.255 RESID 30 (I): 2.019 -0.150 0.619 1.500 -0.768 0.850 RESID 31 (Q): 3.754 -0.127 0.323 0.862 -0.749 0.601 RESID 32 (D): 1.324 -0.085 0.094 0.873 -0.167 -0.202 RESID 33 (K): -3.450 -0.051 -0.403 0.746 0.862 -0.115 RESID 34 (E): -4.139 0.263 0.702 -1.307 2.186 0.745 RESID 35 (G): 1.062 ----- -0.457 0.668 ----- 0.729 RESID 36 (I): -0.452 0.108 -0.250 -0.308 2.615 -1.477 RESID 37 (P): ----- -0.048 0.799 -0.026 0.326 ----- RESID 38 (P): ----- -0.020 -0.185 0.635 0.881 ----- RESID 39 (D): -3.962 0.214 -1.194 -1.870 -0.928 -0.355 RESID 40 (Q): 0.170 0.153 -0.406 -0.119 0.939 0.094 RESID 41 (Q): -2.323 -0.263 1.158 -0.003 2.403 0.074 RESID 42 (R): -2.230 -0.107 0.079 -0.028 -1.056 -0.320 RESID 43 (L): -3.859 ----- 0.442 -1.322 2.252 -0.027 RESID 44 (I): -1.630 0.244 1.431 -0.446 1.301 0.926 RESID 45 (F): -2.413 0.122 -0.010 0.638 1.179 0.131 RESID 46 (A): 2.494 0.042 -0.047 -0.283 -0.029 -0.104 RESID 47 (G): -1.844 ----- -0.823 0.000 ----- -0.300 RESID 48 (K): -1.347 0.101 -0.431 -0.339 0.508 0.292 RESID 49 (Q): -3.557 0.014 0.345 -0.587 -0.380 -0.063 RESID 50 (L): -3.116 0.103 0.678 0.183 -0.348 0.249 RESID 51 (E): -1.677 -0.093 -1.073 0.567 0.012 -0.337 RESID 52 (D): -5.084 -0.081 -0.891 -0.549 0.191 -0.676 RESID 53 (G): 0.262 ----- 0.674 -0.033 ----- 0.855 RESID 54 (R): -0.854 0.145 0.289 0.821 0.401 0.298 RESID 55 (T): -2.405 0.121 0.444 -0.008 0.620 -0.087 RESID 56 (L): -3.530 0.042 1.954 0.415 -1.055 -0.263 RESID 57 (S): -2.124 0.315 1.476 -0.303 -0.192 0.603 RESID 58 (D): 1.068 -0.024 0.691 0.467 -0.125 -0.084 RESID 59 (Y): 0.068 0.063 -0.737 1.625 2.584 0.208 RESID 60 (N): 1.158 -0.012 -0.292 -0.521 -0.221 -0.068 RESID 61 (I): -0.679 -0.217 -0.421 -0.031 -0.859 -0.359 RESID 62 (Q): 1.297 -0.235 0.692 0.042 -1.866 -0.244 RESID 63 (K): -2.896 -0.003 -0.336 -0.530 1.226 -0.155 RESID 64 (E): -3.631 -0.527 -0.146 0.917 -0.984 0.742 RESID 65 (S): -1.602 0.105 -1.900 0.913 0.813 -0.122 RESID 66 (T): -1.156 0.203 0.423 0.908 -0.632 0.371 RESID 67 (L): 1.180 0.183 -0.173 0.435 0.348 1.388 RESID 68 (H): -2.453 0.235 -1.729 0.138 0.984 0.838 RESID 69 (L): -3.238 0.905 -0.163 -1.851 2.517 -0.270 RESID 70 (V): 3.572 -0.263 -0.131 1.149 -0.692 0.216 RESID 71 (L): -0.045 -0.120 -0.026 0.222 -0.209 -0.315 RESID 72 (R): 1.283 -0.149 -3.110 -1.834 1.226 -0.249 DATA CS_STAT_INFO N RMS: 2.485 ppm Count: 68 Average Difference: 1.102 +/- 2.244 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 74 Average Difference: -0.078 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.945 ppm Count: 71 Average Difference: -0.156 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 0.852 ppm Count: 71 Average Difference: -0.061 +/- 0.856 ppm DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 67 Average Difference: -0.227 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 68 Average Difference: -0.112 +/- 0.492 ppm ############################################################################ For conformer 66: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.442 2.778 RESID 2 (Q): HA 5.249 5.249 5.398 -0.149 RESID 2 (Q): C 175.920 175.920 175.764 0.156 RESID 2 (Q): CA 55.080 55.080 54.621 0.459 RESID 2 (Q): CB 30.760 30.760 30.490 0.270 RESID 2 (Q): H 8.900 8.900 8.338 0.562 RESID 3 (I): N 115.340 115.340 115.973 -0.633 RESID 3 (I): HA 4.213 4.213 4.346 -0.133 RESID 3 (I): C 172.450 172.450 173.625 -1.175 RESID 3 (I): CA 59.570 59.570 58.792 0.778 RESID 3 (I): CB 42.210 42.210 41.111 1.099 RESID 3 (I): H 8.320 8.320 8.160 0.160 RESID 4 (F): N 118.110 118.110 116.508 1.602 RESID 4 (F): HA 5.630 5.630 5.417 0.213 RESID 4 (F): C 175.320 175.320 175.019 0.301 RESID 4 (F): CA 55.210 55.210 55.324 -0.114 RESID 4 (F): CB 41.480 41.480 42.203 -0.723 RESID 4 (F): H 8.610 8.610 8.202 0.408 RESID 5 (V): N 121.000 121.000 119.911 1.089 RESID 5 (V): HA 4.725 4.725 4.890 -0.165 RESID 5 (V): C 174.870 174.870 175.113 -0.243 RESID 5 (V): CA 60.620 60.620 61.121 -0.501 RESID 5 (V): CB 34.230 34.230 33.605 0.625 RESID 5 (V): H 9.300 9.300 9.089 0.211 RESID 6 (K): N 127.520 127.520 128.234 -0.714 RESID 6 (K): HA 5.367 5.367 4.970 0.397 RESID 6 (K): C 177.140 177.140 176.558 0.582 RESID 6 (K): CA 54.520 54.520 55.186 -0.666 RESID 6 (K): CB 35.050 35.050 35.436 -0.386 RESID 6 (K): H 8.820 8.820 8.649 0.171 RESID 7 (T): N 115.400 115.400 117.168 -1.768 RESID 7 (T): HA 4.970 4.970 4.601 0.369 RESID 7 (T): C 176.910 176.910 175.925 0.985 RESID 7 (T): CA 60.470 60.470 60.575 -0.105 RESID 7 (T): CB 70.630 70.630 70.558 0.072 RESID 7 (T): H 8.730 8.730 8.378 0.352 RESID 8 (L): N 121.330 121.330 121.167 0.163 RESID 8 (L): HA 4.310 4.310 4.329 -0.019 RESID 8 (L): C 178.800 178.800 177.952 0.848 RESID 8 (L): CA 57.580 57.580 57.405 0.175 RESID 8 (L): CB 41.970 41.970 41.874 0.096 RESID 8 (L): H 9.100 9.100 8.877 0.223 RESID 9 (T): N 105.590 105.590 108.219 -2.629 RESID 9 (T): HA 4.428 4.428 4.301 0.127 RESID 9 (T): C 175.520 175.520 175.045 0.475 RESID 9 (T): CA 61.400 61.400 62.492 -1.092 RESID 9 (T): CB 69.140 69.140 68.901 0.239 RESID 9 (T): H 7.630 7.630 7.940 -0.310 RESID 10 (G): N 108.890 108.890 110.570 -1.680 RESID 10 (G): C 174.070 174.070 173.734 0.336 RESID 10 (G): CA 45.460 45.460 44.767 0.693 RESID 10 (G): H 7.810 7.810 7.447 0.363 RESID 11 (K): N 121.600 121.600 122.022 -0.422 RESID 11 (K): HA 4.361 4.361 4.335 0.026 RESID 11 (K): C 175.940 175.940 175.824 0.116 RESID 11 (K): CA 56.280 56.280 56.689 -0.409 RESID 11 (K): CB 33.200 33.200 33.594 -0.394 RESID 11 (K): H 7.280 7.280 7.964 -0.684 RESID 12 (T): N 120.440 120.440 120.252 0.188 RESID 12 (T): HA 5.046 5.046 5.131 -0.085 RESID 12 (T): C 174.320 174.320 174.203 0.117 RESID 12 (T): CA 62.390 62.390 61.531 0.860 RESID 12 (T): CB 69.910 69.910 70.513 -0.603 RESID 12 (T): H 8.650 8.650 8.305 0.345 RESID 13 (I): N 127.110 127.110 126.580 0.530 RESID 13 (I): HA 4.544 4.544 4.503 0.041 RESID 13 (I): C 175.220 175.220 174.778 0.442 RESID 13 (I): CA 59.980 59.980 60.060 -0.080 RESID 13 (I): CB 40.950 40.950 40.971 -0.021 RESID 13 (I): H 9.450 9.450 8.663 0.787 RESID 14 (T): N 121.520 121.520 123.871 -2.351 RESID 14 (T): HA 4.964 4.964 4.890 0.074 RESID 14 (T): C 173.790 173.790 173.915 -0.125 RESID 14 (T): CA 61.940 61.940 62.059 -0.119 RESID 14 (T): CB 69.650 69.650 69.533 0.117 RESID 14 (T): H 8.710 8.710 8.448 0.262 RESID 15 (L): N 124.800 124.800 127.916 -3.116 RESID 15 (L): HA 4.780 4.780 4.708 0.072 RESID 15 (L): C 174.670 174.670 174.557 0.113 RESID 15 (L): CA 52.830 52.830 54.037 -1.207 RESID 15 (L): CB 47.070 47.070 46.232 0.838 RESID 15 (L): H 8.710 8.710 8.467 0.243 RESID 16 (E): N 122.160 122.160 124.956 -2.796 RESID 16 (E): HA 4.917 4.917 4.812 0.105 RESID 16 (E): C 175.860 175.860 175.997 -0.137 RESID 16 (E): CA 54.820 54.820 55.193 -0.373 RESID 16 (E): CB 29.450 29.450 30.381 -0.931 RESID 16 (E): H 8.140 8.140 8.583 -0.443 RESID 17 (V): N 117.210 117.210 121.479 -4.269 RESID 17 (V): HA 4.714 4.714 5.124 -0.410 RESID 17 (V): C 174.160 174.160 174.485 -0.325 RESID 17 (V): CA 58.430 58.430 59.105 -0.675 RESID 17 (V): CB 36.400 36.400 35.129 1.271 RESID 17 (V): H 8.900 8.900 8.762 0.138 RESID 18 (E): N 118.990 118.990 121.022 -2.032 RESID 18 (E): HA 5.079 5.079 4.925 0.154 RESID 18 (E): C 176.160 176.160 175.159 1.001 RESID 18 (E): CA 52.720 52.720 52.847 -0.127 RESID 18 (E): CB 30.310 30.310 32.952 -2.642 RESID 18 (E): H 8.640 8.640 8.199 0.441 RESID 19 (P): HA 4.141 4.141 4.226 -0.085 RESID 19 (P): C 175.310 175.310 177.495 -2.185 RESID 19 (P): CA 65.470 65.470 65.247 0.223 RESID 19 (P): CB 31.950 31.950 32.068 -0.118 RESID 20 (S): N 103.400 103.400 109.899 -6.499 RESID 20 (S): HA 4.370 4.370 4.389 -0.019 RESID 20 (S): C 174.660 174.660 174.127 0.533 RESID 20 (S): CA 57.400 57.400 58.450 -1.050 RESID 20 (S): CB 63.370 63.370 63.096 0.274 RESID 20 (S): H 7.040 7.040 7.965 -0.925 RESID 21 (D): N 123.480 123.480 122.884 0.596 RESID 21 (D): HA 4.695 4.695 4.723 -0.028 RESID 21 (D): C 176.360 176.360 175.486 0.874 RESID 21 (D): CA 55.700 55.700 55.108 0.592 RESID 21 (D): CB 40.800 40.800 41.736 -0.936 RESID 21 (D): H 8.030 8.030 7.786 0.244 RESID 22 (T): N 108.800 108.800 112.458 -3.658 RESID 22 (T): HA 4.920 4.920 4.886 0.034 RESID 22 (T): C 176.750 176.750 176.102 0.648 RESID 22 (T): CA 59.690 59.690 60.422 -0.732 RESID 22 (T): CB 71.200 71.200 70.468 0.732 RESID 22 (T): H 7.900 7.900 8.367 -0.467 RESID 23 (I): N 121.190 121.190 121.633 -0.443 RESID 23 (I): HA 3.657 3.657 3.787 -0.130 RESID 23 (I): C 179.040 179.040 177.597 1.443 RESID 23 (I): CA 62.260 62.260 63.244 -0.984 RESID 23 (I): CB 34.350 34.350 36.271 -1.921 RESID 23 (I): H 8.560 8.560 8.662 -0.102 RESID 24 (E): N 120.830 120.830 119.441 1.389 RESID 24 (E): HA 3.917 3.917 3.971 -0.054 RESID 24 (E): C 178.640 178.640 178.993 -0.353 RESID 24 (E): CA 60.220 60.220 59.432 0.788 RESID 24 (E): CB 28.280 28.280 29.091 -0.811 RESID 24 (E): H 9.760 9.760 8.004 1.756 RESID 25 (N): N 120.570 120.570 118.441 2.129 RESID 25 (N): HA 4.525 4.525 4.584 -0.059 RESID 25 (N): C 178.380 178.380 177.822 0.558 RESID 25 (N): CA 56.060 56.060 55.853 0.207 RESID 25 (N): CB 38.450 38.450 38.130 0.320 RESID 25 (N): H 7.920 7.920 7.895 0.025 RESID 26 (V): N 121.710 121.710 120.299 1.411 RESID 26 (V): HA 3.397 3.397 3.546 -0.149 RESID 26 (V): C 177.950 177.950 177.877 0.073 RESID 26 (V): CA 67.660 67.660 66.954 0.706 RESID 26 (V): CB 30.840 30.840 31.325 -0.485 RESID 26 (V): H 8.070 8.070 8.131 -0.061 RESID 27 (K): N 118.860 118.860 119.363 -0.503 RESID 27 (K): HA 4.580 4.580 4.232 0.348 RESID 27 (K): C 180.550 180.550 178.673 1.877 RESID 27 (K): CA 59.250 59.250 59.330 -0.080 RESID 27 (K): CB 33.730 33.730 32.266 1.464 RESID 27 (K): H 8.560 8.560 8.144 0.416 RESID 28 (A): N 123.440 123.440 121.382 2.058 RESID 28 (A): HA 4.160 4.160 4.151 0.009 RESID 28 (A): C 180.300 180.300 179.199 1.101 RESID 28 (A): CA 55.370 55.370 54.628 0.742 RESID 28 (A): CB 17.710 17.710 18.392 -0.683 RESID 28 (A): H 8.060 8.060 8.242 -0.182 RESID 29 (K): N 119.940 119.940 119.616 0.324 RESID 29 (K): HA 4.207 4.207 4.113 0.094 RESID 29 (K): C 180.320 180.320 178.734 1.586 RESID 29 (K): CA 59.650 59.650 58.987 0.663 RESID 29 (K): CB 33.290 33.290 32.466 0.824 RESID 29 (K): H 7.850 7.850 7.491 0.359 RESID 30 (I): N 121.080 121.080 120.728 0.352 RESID 30 (I): HA 3.507 3.507 3.695 -0.188 RESID 30 (I): C 178.310 178.310 177.103 1.207 RESID 30 (I): CA 66.150 66.150 65.998 0.152 RESID 30 (I): CB 36.800 36.800 37.939 -1.139 RESID 30 (I): H 8.280 8.280 8.122 0.158 RESID 31 (Q): N 123.490 123.490 119.406 4.084 RESID 31 (Q): HA 3.829 3.829 4.053 -0.224 RESID 31 (Q): C 178.890 178.890 177.911 0.979 RESID 31 (Q): CA 60.000 60.000 58.555 1.445 RESID 31 (Q): CB 27.720 27.720 27.604 0.116 RESID 31 (Q): H 8.580 8.580 8.478 0.102 RESID 32 (D): N 119.360 119.360 120.666 -1.306 RESID 32 (D): HA 4.354 4.354 4.347 0.007 RESID 32 (D): C 177.250 177.250 178.072 -0.822 RESID 32 (D): CA 57.190 57.190 56.924 0.266 RESID 32 (D): CB 40.580 40.580 40.824 -0.244 RESID 32 (D): H 8.010 8.010 7.821 0.189 RESID 33 (K): N 115.130 115.130 115.878 -0.748 RESID 33 (K): HA 4.337 4.337 4.379 -0.042 RESID 33 (K): C 177.870 177.870 177.863 0.007 RESID 33 (K): CA 58.050 58.050 57.643 0.407 RESID 33 (K): CB 34.170 34.170 33.873 0.297 RESID 33 (K): H 7.430 7.430 7.542 -0.112 RESID 34 (E): N 113.870 113.870 116.132 -2.262 RESID 34 (E): HA 4.625 4.625 4.434 0.191 RESID 34 (E): C 177.840 177.840 177.638 0.202 RESID 34 (E): CA 55.170 55.170 56.115 -0.945 RESID 34 (E): CB 32.660 32.660 31.414 1.246 RESID 34 (E): H 8.740 8.740 8.075 0.665 RESID 35 (G): N 108.650 108.650 109.763 -1.113 RESID 35 (G): C 173.960 173.960 174.441 -0.481 RESID 35 (G): CA 46.080 46.080 46.254 -0.174 RESID 35 (G): H 8.530 8.530 8.313 0.217 RESID 36 (I): N 119.880 119.880 122.420 -2.540 RESID 36 (I): HA 4.445 4.445 4.223 0.222 RESID 36 (I): C 173.590 173.590 174.528 -0.938 RESID 36 (I): CA 57.750 57.750 58.227 -0.477 RESID 36 (I): CB 40.580 40.580 38.094 2.486 RESID 36 (I): H 6.150 6.150 7.627 -1.477 RESID 37 (P): HA 4.634 4.634 4.741 -0.107 RESID 37 (P): C 176.940 176.940 176.149 0.791 RESID 37 (P): CA 61.660 61.660 61.279 0.381 RESID 37 (P): CB 31.850 31.850 31.414 0.436 RESID 38 (P): HA 4.117 4.117 4.114 0.003 RESID 38 (P): C 178.320 178.320 178.721 -0.401 RESID 38 (P): CA 66.260 66.260 66.059 0.201 RESID 38 (P): CB 32.890 32.890 31.804 1.086 RESID 39 (D): N 113.380 113.380 116.209 -2.829 RESID 39 (D): HA 4.430 4.430 4.293 0.137 RESID 39 (D): C 177.090 177.090 177.844 -0.754 RESID 39 (D): CA 55.640 55.640 56.927 -1.287 RESID 39 (D): CB 39.540 39.540 40.409 -0.869 RESID 39 (D): H 8.550 8.550 8.533 0.017 RESID 40 (Q): N 116.780 116.780 116.125 0.655 RESID 40 (Q): HA 4.464 4.464 4.387 0.077 RESID 40 (Q): C 175.380 175.380 175.809 -0.429 RESID 40 (Q): CA 55.640 55.640 55.578 0.062 RESID 40 (Q): CB 30.140 30.140 29.619 0.521 RESID 40 (Q): H 7.820 7.820 8.080 -0.260 RESID 41 (Q): N 117.720 117.720 119.340 -1.620 RESID 41 (Q): HA 4.244 4.244 4.397 -0.153 RESID 41 (Q): C 176.300 176.300 174.911 1.389 RESID 41 (Q): CA 56.470 56.470 56.110 0.360 RESID 41 (Q): CB 31.650 31.650 29.597 2.053 RESID 41 (Q): H 7.480 7.480 7.358 0.122 RESID 42 (R): N 122.680 122.680 124.590 -1.910 RESID 42 (R): HA 4.500 4.500 4.537 -0.037 RESID 42 (R): C 174.050 174.050 174.055 -0.005 RESID 42 (R): CA 55.050 55.050 54.898 0.152 RESID 42 (R): CB 31.750 31.750 32.669 -0.919 RESID 42 (R): H 8.530 8.530 8.347 0.183 RESID 43 (L): N 124.040 124.040 126.767 -2.727 RESID 43 (L): C 175.290 175.290 175.057 0.233 RESID 43 (L): CA 52.980 52.980 53.719 -0.739 RESID 43 (L): CB 45.790 45.790 44.568 1.222 RESID 43 (L): H 8.820 8.820 8.733 0.087 RESID 44 (I): N 121.920 121.920 119.176 2.744 RESID 44 (I): HA 4.992 4.992 5.108 -0.116 RESID 44 (I): C 176.060 176.060 173.655 2.405 RESID 44 (I): CA 58.980 58.980 59.739 -0.759 RESID 44 (I): CB 41.420 41.420 41.007 0.413 RESID 44 (I): H 9.030 9.030 8.719 0.311 RESID 45 (F): N 125.390 125.390 128.556 -3.166 RESID 45 (F): HA 5.045 5.045 5.020 0.025 RESID 45 (F): C 174.470 174.470 175.327 -0.857 RESID 45 (F): CA 57.020 57.020 55.924 1.096 RESID 45 (F): CB 43.760 43.760 42.675 1.085 RESID 45 (F): H 8.830 8.830 9.012 -0.182 RESID 46 (A): N 132.200 132.200 130.600 1.600 RESID 46 (A): HA 3.690 3.690 3.855 -0.165 RESID 46 (A): C 177.290 177.290 177.338 -0.048 RESID 46 (A): CA 52.540 52.540 52.001 0.539 RESID 46 (A): CB 16.570 16.570 16.471 0.099 RESID 46 (A): H 8.810 8.810 8.952 -0.142 RESID 47 (G): N 102.340 102.340 105.157 -2.817 RESID 47 (G): C 173.810 173.810 174.114 -0.304 RESID 47 (G): CA 45.350 45.350 45.779 -0.429 RESID 47 (G): H 8.130 8.130 8.466 -0.336 RESID 48 (K): N 121.570 121.570 120.089 1.481 RESID 48 (K): HA 4.622 4.622 4.524 0.098 RESID 48 (K): C 174.700 174.700 174.613 0.087 RESID 48 (K): CA 54.550 54.550 55.262 -0.712 RESID 48 (K): CB 34.530 34.530 36.246 -1.716 RESID 48 (K): H 7.980 7.980 7.852 0.128 RESID 49 (Q): N 122.410 122.410 121.982 0.428 RESID 49 (Q): HA 4.560 4.560 4.282 0.278 RESID 49 (Q): C 175.670 175.670 175.344 0.326 RESID 49 (Q): CA 55.740 55.740 56.040 -0.300 RESID 49 (Q): CB 29.000 29.000 29.269 -0.269 RESID 49 (Q): H 8.600 8.600 8.514 0.086 RESID 50 (L): N 125.520 125.520 128.567 -3.047 RESID 50 (L): HA 4.090 4.090 4.150 -0.060 RESID 50 (L): C 176.660 176.660 176.422 0.238 RESID 50 (L): CA 54.240 54.240 53.844 0.396 RESID 50 (L): CB 41.570 41.570 43.088 -1.518 RESID 50 (L): H 8.530 8.530 8.113 0.417 RESID 51 (E): N 122.940 122.940 122.812 0.128 RESID 51 (E): HA 4.488 4.488 4.603 -0.115 RESID 51 (E): C 175.870 175.870 176.691 -0.821 RESID 51 (E): CA 55.960 55.960 55.128 0.832 RESID 51 (E): CB 31.570 31.570 31.695 -0.125 RESID 51 (E): H 8.400 8.400 8.594 -0.194 RESID 52 (D): N 120.030 120.030 122.626 -2.596 RESID 52 (D): HA 4.359 4.359 4.569 -0.210 RESID 52 (D): C 177.330 177.330 177.661 -0.331 RESID 52 (D): CA 56.960 56.960 56.712 0.248 RESID 52 (D): CB 40.850 40.850 41.105 -0.255 RESID 52 (D): H 8.160 8.160 8.846 -0.686 RESID 53 (G): N 106.660 106.660 108.284 -1.624 RESID 53 (G): C 174.870 174.870 174.092 0.778 RESID 53 (G): CA 45.170 45.170 44.761 0.409 RESID 53 (G): H 9.390 9.390 8.307 1.083 RESID 54 (R): N 119.050 119.050 119.364 -0.314 RESID 54 (R): HA 4.695 4.695 4.633 0.062 RESID 54 (R): C 175.350 175.350 175.465 -0.115 RESID 54 (R): CA 54.390 54.390 53.340 1.050 RESID 54 (R): CB 32.650 32.650 32.525 0.126 RESID 54 (R): H 7.460 7.460 7.539 -0.079 RESID 55 (T): N 108.400 108.400 111.500 -3.100 RESID 55 (T): HA 5.240 5.240 5.085 0.155 RESID 55 (T): C 176.560 176.560 176.051 0.509 RESID 55 (T): CA 59.690 59.690 59.735 -0.045 RESID 55 (T): CB 72.260 72.260 71.914 0.346 RESID 55 (T): H 8.730 8.730 8.956 -0.226 RESID 56 (L): N 117.920 117.920 121.623 -3.703 RESID 56 (L): HA 4.060 4.060 3.868 0.192 RESID 56 (L): C 180.810 180.810 178.705 2.105 RESID 56 (L): CA 58.710 58.710 58.748 -0.038 RESID 56 (L): CB 40.370 40.370 41.348 -0.978 RESID 56 (L): H 8.140 8.140 8.354 -0.214 RESID 57 (S): N 113.330 113.330 113.900 -0.570 RESID 57 (S): HA 4.370 4.370 4.031 0.339 RESID 57 (S): C 178.310 178.310 176.977 1.333 RESID 57 (S): CA 61.080 61.080 61.415 -0.335 RESID 57 (S): CB 62.530 62.530 62.727 -0.197 RESID 57 (S): H 8.470 8.470 7.785 0.685 RESID 58 (D): N 124.190 124.190 122.265 1.925 RESID 58 (D): HA 4.296 4.296 4.365 -0.069 RESID 58 (D): C 177.400 177.400 177.669 -0.269 RESID 58 (D): CA 57.180 57.180 56.768 0.412 RESID 58 (D): CB 40.100 40.100 40.717 -0.617 RESID 58 (D): H 7.930 7.930 7.630 0.300 RESID 59 (Y): N 115.510 115.510 116.195 -0.685 RESID 59 (Y): HA 4.670 4.670 4.662 0.008 RESID 59 (Y): C 174.700 174.700 175.135 -0.435 RESID 59 (Y): CA 58.250 58.250 56.830 1.420 RESID 59 (Y): CB 40.070 40.070 37.336 2.734 RESID 59 (Y): H 7.250 7.250 7.323 -0.073 RESID 60 (N): N 115.900 115.900 116.502 -0.602 RESID 60 (N): HA 4.355 4.355 4.358 -0.003 RESID 60 (N): C 174.340 174.340 174.422 -0.082 RESID 60 (N): CA 54.120 54.120 54.593 -0.472 RESID 60 (N): CB 37.410 37.410 37.802 -0.392 RESID 60 (N): H 8.150 8.150 7.894 0.256 RESID 61 (I): N 118.600 118.600 120.485 -1.885 RESID 61 (I): HA 3.393 3.393 3.965 -0.572 RESID 61 (I): C 174.610 174.610 175.120 -0.510 RESID 61 (I): CA 62.420 62.420 61.640 0.780 RESID 61 (I): CB 36.740 36.740 36.227 0.513 RESID 61 (I): H 7.250 7.250 8.393 -1.143 RESID 62 (Q): N 124.740 124.740 126.526 -1.786 RESID 62 (Q): HA 4.506 4.506 4.613 -0.107 RESID 62 (Q): C 175.970 175.970 176.194 -0.224 RESID 62 (Q): CA 53.660 53.660 53.937 -0.277 RESID 62 (Q): CB 31.650 31.650 30.293 1.357 RESID 62 (Q): H 7.610 7.610 7.814 -0.204 RESID 63 (K): N 120.300 120.300 119.448 0.852 RESID 63 (K): HA 4.001 4.001 3.879 0.122 RESID 63 (K): C 175.810 175.810 176.605 -0.795 RESID 63 (K): CA 57.790 57.790 57.698 0.092 RESID 63 (K): CB 32.650 32.650 31.855 0.795 RESID 63 (K): H 8.490 8.490 8.466 0.024 RESID 64 (E): N 113.950 113.950 118.311 -4.361 RESID 64 (E): HA 3.465 3.465 3.754 -0.289 RESID 64 (E): C 175.250 175.250 175.712 -0.462 RESID 64 (E): CA 57.890 57.890 57.742 0.148 RESID 64 (E): CB 25.900 25.900 28.008 -2.108 RESID 64 (E): H 9.280 9.280 8.511 0.769 RESID 65 (S): N 114.730 114.730 113.489 1.241 RESID 65 (S): HA 4.640 4.640 4.619 0.021 RESID 65 (S): C 172.160 172.160 173.525 -1.365 RESID 65 (S): CA 60.890 60.890 58.738 2.152 RESID 65 (S): CB 64.910 64.910 64.492 0.419 RESID 65 (S): H 7.670 7.670 7.419 0.251 RESID 66 (T): N 117.110 117.110 117.934 -0.824 RESID 66 (T): HA 5.270 5.270 5.083 0.187 RESID 66 (T): C 173.950 173.950 173.850 0.100 RESID 66 (T): CA 62.340 62.340 61.979 0.361 RESID 66 (T): CB 70.080 70.080 69.868 0.212 RESID 66 (T): H 8.730 8.730 8.266 0.464 RESID 67 (L): N 127.110 127.110 124.334 2.776 RESID 67 (L): HA 5.060 5.060 4.682 0.378 RESID 67 (L): C 175.770 175.770 174.950 0.820 RESID 67 (L): CA 53.900 53.900 53.511 0.389 RESID 67 (L): CB 44.260 44.260 44.956 -0.696 RESID 67 (L): H 9.410 9.410 8.942 0.468 RESID 68 (H): N 118.380 118.380 121.660 -3.280 RESID 68 (H): HA 5.240 5.240 5.239 0.001 RESID 68 (H): C 173.150 173.150 173.601 -0.451 RESID 68 (H): CA 55.000 55.000 54.059 0.941 RESID 68 (H): CB 30.530 30.530 32.667 -2.137 RESID 68 (H): H 9.230 9.230 8.364 0.866 RESID 69 (L): N 124.460 124.460 130.790 -6.330 RESID 69 (L): HA 5.190 5.190 5.075 0.115 RESID 69 (L): C 175.270 175.270 174.163 1.107 RESID 69 (L): CA 53.890 53.890 53.907 -0.017 RESID 69 (L): CB 44.380 44.380 43.051 1.329 RESID 69 (L): H 8.340 8.340 7.626 0.714 RESID 70 (V): N 126.940 126.940 125.926 1.014 RESID 70 (V): HA 4.350 4.350 4.289 0.061 RESID 70 (V): C 174.000 174.000 174.662 -0.662 RESID 70 (V): CA 60.800 60.800 60.143 0.657 RESID 70 (V): CB 34.910 34.910 35.026 -0.116 RESID 70 (V): H 9.200 9.200 8.173 1.027 RESID 71 (L): N 123.130 123.130 122.162 0.968 RESID 71 (L): HA 5.060 5.060 5.010 0.050 RESID 71 (L): C 177.830 177.830 177.426 0.404 RESID 71 (L): CA 53.940 53.940 53.077 0.863 RESID 71 (L): CB 42.850 42.850 43.106 -0.256 RESID 71 (L): H 8.120 8.120 8.280 -0.160 RESID 72 (R): N 123.490 123.490 124.718 -1.228 RESID 72 (R): HA 4.301 4.301 4.439 -0.138 RESID 72 (R): C 175.350 175.350 174.890 0.460 RESID 72 (R): CA 55.610 55.610 56.235 -0.625 RESID 72 (R): CB 31.350 31.350 31.266 0.084 RESID 72 (R): H 8.580 8.580 8.241 0.339 N HA C CA CB H RESID 3 (I): -0.633 -0.133 -1.175 0.778 1.099 0.160 RESID 4 (F): 1.602 0.213 0.301 -0.114 -0.723 0.408 RESID 5 (V): 1.089 -0.165 -0.243 -0.501 0.625 0.211 RESID 6 (K): -0.714 0.397 0.582 -0.666 -0.386 0.171 RESID 7 (T): -1.768 0.369 0.985 -0.105 0.072 0.352 RESID 8 (L): 0.163 -0.019 0.848 0.175 0.096 0.223 RESID 9 (T): -2.629 0.127 0.475 -1.092 0.239 -0.310 RESID 10 (G): -1.680 ----- 0.336 0.693 ----- 0.363 RESID 11 (K): -0.422 0.026 0.116 -0.409 -0.394 -0.684 RESID 12 (T): 0.188 -0.085 0.117 0.860 -0.603 0.345 RESID 13 (I): 0.530 0.041 0.442 -0.080 -0.021 0.787 RESID 14 (T): -2.351 0.074 -0.125 -0.119 0.117 0.262 RESID 15 (L): -3.116 0.072 0.113 -1.207 0.838 0.243 RESID 16 (E): -2.796 0.105 -0.137 -0.373 -0.931 -0.443 RESID 17 (V): -4.269 -0.410 -0.325 -0.675 1.271 0.138 RESID 18 (E): -2.032 0.154 1.001 -0.127 -2.642 0.441 RESID 19 (P): ----- -0.085 -2.185 0.223 -0.118 ----- RESID 20 (S): -6.499 -0.019 0.533 -1.050 0.274 -0.925 RESID 21 (D): 0.596 -0.028 0.874 0.592 -0.936 0.244 RESID 22 (T): -3.658 0.034 0.648 -0.732 0.732 -0.467 RESID 23 (I): -0.443 -0.130 1.443 -0.984 -1.921 -0.102 RESID 24 (E): 1.389 -0.054 -0.353 0.788 -0.811 1.756 RESID 25 (N): 2.129 -0.059 0.558 0.207 0.320 0.025 RESID 26 (V): 1.411 -0.149 0.073 0.706 -0.485 -0.061 RESID 27 (K): -0.503 0.348 1.877 -0.080 1.464 0.416 RESID 28 (A): 2.058 0.009 1.101 0.742 -0.683 -0.182 RESID 29 (K): 0.324 0.094 1.586 0.663 0.824 0.359 RESID 30 (I): 0.352 -0.188 1.207 0.152 -1.139 0.158 RESID 31 (Q): 4.084 -0.224 0.979 1.445 0.116 0.102 RESID 32 (D): -1.306 0.007 -0.822 0.266 -0.244 0.189 RESID 33 (K): -0.748 -0.042 0.007 0.407 0.297 -0.112 RESID 34 (E): -2.262 0.191 0.202 -0.945 1.246 0.665 RESID 35 (G): -1.113 ----- -0.481 -0.174 ----- 0.217 RESID 36 (I): -2.540 0.222 -0.938 -0.477 2.486 -1.477 RESID 37 (P): ----- -0.107 0.791 0.381 0.436 ----- RESID 38 (P): ----- 0.003 -0.401 0.201 1.086 ----- RESID 39 (D): -2.829 0.137 -0.754 -1.287 -0.869 0.017 RESID 40 (Q): 0.655 0.077 -0.429 0.062 0.521 -0.260 RESID 41 (Q): -1.620 -0.153 1.389 0.360 2.053 0.122 RESID 42 (R): -1.910 -0.037 -0.005 0.152 -0.919 0.183 RESID 43 (L): -2.727 ----- 0.233 -0.739 1.222 0.087 RESID 44 (I): 2.744 -0.116 2.405 -0.759 0.413 0.311 RESID 45 (F): -3.166 0.025 -0.857 1.096 1.085 -0.182 RESID 46 (A): 1.600 -0.165 -0.048 0.539 0.099 -0.142 RESID 47 (G): -2.817 ----- -0.304 -0.429 ----- -0.336 RESID 48 (K): 1.481 0.098 0.087 -0.712 -1.716 0.128 RESID 49 (Q): 0.428 0.278 0.326 -0.300 -0.269 0.086 RESID 50 (L): -3.047 -0.060 0.238 0.396 -1.518 0.417 RESID 51 (E): 0.128 -0.115 -0.821 0.832 -0.125 -0.194 RESID 52 (D): -2.596 -0.210 -0.331 0.248 -0.255 -0.686 RESID 53 (G): -1.624 ----- 0.778 0.409 ----- 1.083 RESID 54 (R): -0.314 0.062 -0.115 1.050 0.126 -0.079 RESID 55 (T): -3.100 0.155 0.509 -0.045 0.346 -0.226 RESID 56 (L): -3.703 0.192 2.105 -0.038 -0.978 -0.214 RESID 57 (S): -0.570 0.339 1.333 -0.335 -0.197 0.685 RESID 58 (D): 1.925 -0.069 -0.269 0.412 -0.617 0.300 RESID 59 (Y): -0.685 0.008 -0.435 1.420 2.734 -0.073 RESID 60 (N): -0.602 -0.003 -0.082 -0.472 -0.392 0.256 RESID 61 (I): -1.885 -0.572 -0.510 0.780 0.513 -1.143 RESID 62 (Q): -1.786 -0.107 -0.224 -0.277 1.357 -0.204 RESID 63 (K): 0.852 0.122 -0.795 0.092 0.795 0.024 RESID 64 (E): -4.361 -0.289 -0.462 0.148 -2.108 0.769 RESID 65 (S): 1.241 0.021 -1.365 2.152 0.419 0.251 RESID 66 (T): -0.824 0.187 0.100 0.361 0.212 0.464 RESID 67 (L): 2.776 0.378 0.820 0.389 -0.696 0.468 RESID 68 (H): -3.280 0.001 -0.451 0.941 -2.137 0.866 RESID 69 (L): -6.330 0.115 1.107 -0.017 1.329 0.714 RESID 70 (V): 1.014 0.061 -0.662 0.657 -0.116 1.027 RESID 71 (L): 0.968 0.050 0.404 0.863 -0.256 -0.160 RESID 72 (R): -1.228 -0.138 0.460 -0.625 0.084 0.339 DATA CS_STAT_INFO N RMS: 2.309 ppm Count: 68 Average Difference: 0.853 +/- 2.162 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 74 Average Difference: -0.044 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.839 ppm Count: 71 Average Difference: -0.191 +/- 0.823 ppm DATA CS_STAT_INFO CA RMS: 0.682 ppm Count: 71 Average Difference: -0.101 +/- 0.680 ppm DATA CS_STAT_INFO CB RMS: 1.029 ppm Count: 67 Average Difference: -0.030 +/- 1.036 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 68 Average Difference: -0.128 +/- 0.501 ppm ############################################################################ For conformer 67: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.364 0.856 RESID 2 (Q): HA 5.249 5.249 5.404 -0.155 RESID 2 (Q): C 175.920 175.920 174.920 1.000 RESID 2 (Q): CA 55.080 55.080 54.718 0.362 RESID 2 (Q): CB 30.760 30.760 30.448 0.312 RESID 2 (Q): H 8.900 8.900 8.487 0.413 RESID 3 (I): N 115.340 115.340 116.052 -0.712 RESID 3 (I): HA 4.213 4.213 4.145 0.068 RESID 3 (I): C 172.450 172.450 173.397 -0.947 RESID 3 (I): CA 59.570 59.570 59.269 0.301 RESID 3 (I): CB 42.210 42.210 41.615 0.595 RESID 3 (I): H 8.320 8.320 8.602 -0.282 RESID 4 (F): N 118.110 118.110 121.048 -2.938 RESID 4 (F): HA 5.630 5.630 5.168 0.462 RESID 4 (F): C 175.320 175.320 175.241 0.079 RESID 4 (F): CA 55.210 55.210 55.175 0.035 RESID 4 (F): CB 41.480 41.480 41.480 -0.000 RESID 4 (F): H 8.610 8.610 8.909 -0.299 RESID 5 (V): N 121.000 121.000 122.106 -1.106 RESID 5 (V): HA 4.725 4.725 4.625 0.100 RESID 5 (V): C 174.870 174.870 174.837 0.033 RESID 5 (V): CA 60.620 60.620 61.360 -0.740 RESID 5 (V): CB 34.230 34.230 33.673 0.557 RESID 5 (V): H 9.300 9.300 8.547 0.753 RESID 6 (K): N 127.520 127.520 129.790 -2.270 RESID 6 (K): HA 5.367 5.367 4.744 0.623 RESID 6 (K): C 177.140 177.140 176.278 0.862 RESID 6 (K): CA 54.520 54.520 55.492 -0.973 RESID 6 (K): CB 35.050 35.050 33.706 1.344 RESID 6 (K): H 8.820 8.820 8.273 0.547 RESID 7 (T): N 115.400 115.400 117.723 -2.323 RESID 7 (T): HA 4.970 4.970 4.614 0.356 RESID 7 (T): C 176.910 176.910 176.606 0.304 RESID 7 (T): CA 60.470 60.470 59.802 0.668 RESID 7 (T): CB 70.630 70.630 70.923 -0.293 RESID 7 (T): H 8.730 8.730 8.336 0.394 RESID 8 (L): N 121.330 121.330 119.828 1.502 RESID 8 (L): HA 4.310 4.310 4.135 0.175 RESID 8 (L): C 178.800 178.800 178.307 0.493 RESID 8 (L): CA 57.580 57.580 57.441 0.139 RESID 8 (L): CB 41.970 41.970 41.766 0.204 RESID 8 (L): H 9.100 9.100 8.695 0.405 RESID 9 (T): N 105.590 105.590 106.495 -0.905 RESID 9 (T): HA 4.428 4.428 4.188 0.240 RESID 9 (T): C 175.520 175.520 175.794 -0.274 RESID 9 (T): CA 61.400 61.400 62.536 -1.137 RESID 9 (T): CB 69.140 69.140 69.081 0.059 RESID 9 (T): H 7.630 7.630 7.828 -0.198 RESID 10 (G): N 108.890 108.890 110.836 -1.946 RESID 10 (G): C 174.070 174.070 174.684 -0.614 RESID 10 (G): CA 45.460 45.460 45.046 0.414 RESID 10 (G): H 7.810 7.810 8.054 -0.244 RESID 11 (K): N 121.600 121.600 122.138 -0.538 RESID 11 (K): HA 4.361 4.361 4.382 -0.021 RESID 11 (K): C 175.940 175.940 175.743 0.197 RESID 11 (K): CA 56.280 56.280 55.981 0.299 RESID 11 (K): CB 33.200 33.200 33.315 -0.115 RESID 11 (K): H 7.280 7.280 7.558 -0.278 RESID 12 (T): N 120.440 120.440 116.897 3.543 RESID 12 (T): HA 5.046 5.046 4.985 0.061 RESID 12 (T): C 174.320 174.320 174.111 0.209 RESID 12 (T): CA 62.390 62.390 61.519 0.871 RESID 12 (T): CB 69.910 69.910 70.472 -0.562 RESID 12 (T): H 8.650 8.650 8.298 0.352 RESID 13 (I): N 127.110 127.110 126.910 0.200 RESID 13 (I): HA 4.544 4.544 4.568 -0.024 RESID 13 (I): C 175.220 175.220 175.370 -0.150 RESID 13 (I): CA 59.980 59.980 60.321 -0.341 RESID 13 (I): CB 40.950 40.950 39.843 1.107 RESID 13 (I): H 9.450 9.450 8.362 1.088 RESID 14 (T): N 121.520 121.520 123.639 -2.119 RESID 14 (T): HA 4.964 4.964 4.503 0.461 RESID 14 (T): C 173.790 173.790 174.091 -0.301 RESID 14 (T): CA 61.940 61.940 63.611 -1.671 RESID 14 (T): CB 69.650 69.650 69.432 0.218 RESID 14 (T): H 8.710 8.710 8.308 0.402 RESID 15 (L): N 124.800 124.800 128.605 -3.805 RESID 15 (L): HA 4.780 4.780 4.639 0.141 RESID 15 (L): C 174.670 174.670 175.401 -0.731 RESID 15 (L): CA 52.830 52.830 53.852 -1.022 RESID 15 (L): CB 47.070 47.070 45.410 1.660 RESID 15 (L): H 8.710 8.710 8.898 -0.188 RESID 16 (E): N 122.160 122.160 123.590 -1.430 RESID 16 (E): HA 4.917 4.917 4.514 0.403 RESID 16 (E): C 175.860 175.860 175.849 0.011 RESID 16 (E): CA 54.820 54.820 55.904 -1.085 RESID 16 (E): CB 29.450 29.450 30.049 -0.599 RESID 16 (E): H 8.140 8.140 8.719 -0.579 RESID 17 (V): N 117.210 117.210 120.470 -3.260 RESID 17 (V): HA 4.714 4.714 4.534 0.180 RESID 17 (V): C 174.160 174.160 174.800 -0.640 RESID 17 (V): CA 58.430 58.430 59.208 -0.778 RESID 17 (V): CB 36.400 36.400 35.306 1.093 RESID 17 (V): H 8.900 8.900 8.674 0.226 RESID 18 (E): N 118.990 118.990 120.560 -1.570 RESID 18 (E): HA 5.079 5.079 4.735 0.344 RESID 18 (E): C 176.160 176.160 175.036 1.124 RESID 18 (E): CA 52.720 52.720 53.899 -1.179 RESID 18 (E): CB 30.310 30.310 31.281 -0.971 RESID 18 (E): H 8.640 8.640 8.561 0.079 RESID 19 (P): HA 4.141 4.141 4.351 -0.210 RESID 19 (P): C 175.310 175.310 177.326 -2.016 RESID 19 (P): CA 65.470 65.470 64.989 0.481 RESID 19 (P): CB 31.950 31.950 31.888 0.062 RESID 20 (S): N 103.400 103.400 109.634 -6.234 RESID 20 (S): HA 4.370 4.370 4.377 -0.007 RESID 20 (S): C 174.660 174.660 174.523 0.137 RESID 20 (S): CA 57.400 57.400 58.360 -0.960 RESID 20 (S): CB 63.370 63.370 62.788 0.582 RESID 20 (S): H 7.040 7.040 7.971 -0.931 RESID 21 (D): N 123.480 123.480 124.025 -0.545 RESID 21 (D): HA 4.695 4.695 4.671 0.024 RESID 21 (D): C 176.360 176.360 176.216 0.144 RESID 21 (D): CA 55.700 55.700 55.285 0.415 RESID 21 (D): CB 40.800 40.800 41.826 -1.026 RESID 21 (D): H 8.030 8.030 7.629 0.401 RESID 22 (T): N 108.800 108.800 114.630 -5.830 RESID 22 (T): HA 4.920 4.920 4.771 0.149 RESID 22 (T): C 176.750 176.750 176.363 0.387 RESID 22 (T): CA 59.690 59.690 60.946 -1.256 RESID 22 (T): CB 71.200 71.200 70.171 1.028 RESID 22 (T): H 7.900 7.900 7.894 0.006 RESID 23 (I): N 121.190 121.190 121.733 -0.543 RESID 23 (I): HA 3.657 3.657 3.670 -0.013 RESID 23 (I): C 179.040 179.040 177.675 1.365 RESID 23 (I): CA 62.260 62.260 63.000 -0.740 RESID 23 (I): CB 34.350 34.350 36.026 -1.676 RESID 23 (I): H 8.560 8.560 8.745 -0.185 RESID 24 (E): N 120.830 120.830 120.149 0.681 RESID 24 (E): HA 3.917 3.917 4.016 -0.099 RESID 24 (E): C 178.640 178.640 178.413 0.227 RESID 24 (E): CA 60.220 60.220 59.815 0.406 RESID 24 (E): CB 28.280 28.280 29.357 -1.077 RESID 24 (E): H 9.760 9.760 8.168 1.592 RESID 25 (N): N 120.570 120.570 118.646 1.924 RESID 25 (N): HA 4.525 4.525 4.550 -0.025 RESID 25 (N): C 178.380 178.380 177.894 0.486 RESID 25 (N): CA 56.060 56.060 55.898 0.163 RESID 25 (N): CB 38.450 38.450 38.548 -0.098 RESID 25 (N): H 7.920 7.920 7.577 0.343 RESID 26 (V): N 121.710 121.710 120.520 1.190 RESID 26 (V): HA 3.397 3.397 3.491 -0.094 RESID 26 (V): C 177.950 177.950 177.502 0.448 RESID 26 (V): CA 67.660 67.660 66.325 1.335 RESID 26 (V): CB 30.840 30.840 30.388 0.452 RESID 26 (V): H 8.070 8.070 8.366 -0.296 RESID 27 (K): N 118.860 118.860 120.005 -1.145 RESID 27 (K): HA 4.580 4.580 4.056 0.524 RESID 27 (K): C 180.550 180.550 179.243 1.307 RESID 27 (K): CA 59.250 59.250 59.640 -0.390 RESID 27 (K): CB 33.730 33.730 32.080 1.650 RESID 27 (K): H 8.560 8.560 8.082 0.478 RESID 28 (A): N 123.440 123.440 121.498 1.942 RESID 28 (A): HA 4.160 4.160 3.998 0.162 RESID 28 (A): C 180.300 180.300 179.128 1.172 RESID 28 (A): CA 55.370 55.370 55.190 0.180 RESID 28 (A): CB 17.710 17.710 18.473 -0.763 RESID 28 (A): H 8.060 8.060 8.354 -0.294 RESID 29 (K): N 119.940 119.940 119.374 0.566 RESID 29 (K): HA 4.207 4.207 3.924 0.283 RESID 29 (K): C 180.320 180.320 179.241 1.079 RESID 29 (K): CA 59.650 59.650 59.342 0.308 RESID 29 (K): CB 33.290 33.290 32.220 1.070 RESID 29 (K): H 7.850 7.850 7.351 0.499 RESID 30 (I): N 121.080 121.080 119.784 1.296 RESID 30 (I): HA 3.507 3.507 3.613 -0.106 RESID 30 (I): C 178.310 178.310 177.336 0.974 RESID 30 (I): CA 66.150 66.150 65.351 0.799 RESID 30 (I): CB 36.800 36.800 37.360 -0.560 RESID 30 (I): H 8.280 8.280 8.342 -0.062 RESID 31 (Q): N 123.490 123.490 118.330 5.160 RESID 31 (Q): HA 3.829 3.829 3.960 -0.131 RESID 31 (Q): C 178.890 178.890 177.334 1.556 RESID 31 (Q): CA 60.000 60.000 59.031 0.969 RESID 31 (Q): CB 27.720 27.720 28.421 -0.701 RESID 31 (Q): H 8.580 8.580 7.945 0.635 RESID 32 (D): N 119.360 119.360 118.359 1.001 RESID 32 (D): HA 4.354 4.354 4.488 -0.134 RESID 32 (D): C 177.250 177.250 177.218 0.032 RESID 32 (D): CA 57.190 57.190 56.316 0.874 RESID 32 (D): CB 40.580 40.580 40.663 -0.082 RESID 32 (D): H 8.010 8.010 7.650 0.360 RESID 33 (K): N 115.130 115.130 119.519 -4.389 RESID 33 (K): HA 4.337 4.337 4.256 0.081 RESID 33 (K): C 177.870 177.870 178.099 -0.229 RESID 33 (K): CA 58.050 58.050 57.703 0.347 RESID 33 (K): CB 34.170 34.170 32.822 1.348 RESID 33 (K): H 7.430 7.430 7.441 -0.011 RESID 34 (E): N 113.870 113.870 115.093 -1.223 RESID 34 (E): HA 4.625 4.625 4.506 0.119 RESID 34 (E): C 177.840 177.840 177.157 0.683 RESID 34 (E): CA 55.170 55.170 56.108 -0.938 RESID 34 (E): CB 32.660 32.660 30.822 1.838 RESID 34 (E): H 8.740 8.740 8.032 0.708 RESID 35 (G): N 108.650 108.650 109.229 -0.579 RESID 35 (G): C 173.960 173.960 174.234 -0.274 RESID 35 (G): CA 46.080 46.080 45.860 0.220 RESID 35 (G): H 8.530 8.530 7.800 0.730 RESID 36 (I): N 119.880 119.880 121.991 -2.111 RESID 36 (I): HA 4.445 4.445 4.293 0.152 RESID 36 (I): C 173.590 173.590 174.000 -0.410 RESID 36 (I): CA 57.750 57.750 58.151 -0.401 RESID 36 (I): CB 40.580 40.580 38.833 1.747 RESID 36 (I): H 6.150 6.150 7.807 -1.657 RESID 37 (P): HA 4.634 4.634 4.667 -0.033 RESID 37 (P): C 176.940 176.940 176.150 0.790 RESID 37 (P): CA 61.660 61.660 61.686 -0.026 RESID 37 (P): CB 31.850 31.850 31.380 0.470 RESID 38 (P): HA 4.117 4.117 4.063 0.054 RESID 38 (P): C 178.320 178.320 178.364 -0.044 RESID 38 (P): CA 66.260 66.260 66.339 -0.079 RESID 38 (P): CB 32.890 32.890 31.845 1.045 RESID 39 (D): N 113.380 113.380 114.472 -1.092 RESID 39 (D): HA 4.430 4.430 4.325 0.105 RESID 39 (D): C 177.090 177.090 177.366 -0.276 RESID 39 (D): CA 55.640 55.640 56.489 -0.849 RESID 39 (D): CB 39.540 39.540 40.288 -0.748 RESID 39 (D): H 8.550 8.550 8.761 -0.211 RESID 40 (Q): N 116.780 116.780 115.628 1.152 RESID 40 (Q): HA 4.464 4.464 4.445 0.019 RESID 40 (Q): C 175.380 175.380 175.669 -0.289 RESID 40 (Q): CA 55.640 55.640 55.388 0.252 RESID 40 (Q): CB 30.140 30.140 29.931 0.209 RESID 40 (Q): H 7.820 7.820 8.083 -0.263 RESID 41 (Q): N 117.720 117.720 119.858 -2.138 RESID 41 (Q): HA 4.244 4.244 4.256 -0.012 RESID 41 (Q): C 176.300 176.300 174.841 1.459 RESID 41 (Q): CA 56.470 56.470 56.370 0.100 RESID 41 (Q): CB 31.650 31.650 29.320 2.330 RESID 41 (Q): H 7.480 7.480 7.512 -0.032 RESID 42 (R): N 122.680 122.680 122.962 -0.282 RESID 42 (R): HA 4.500 4.500 4.607 -0.107 RESID 42 (R): C 174.050 174.050 174.399 -0.349 RESID 42 (R): CA 55.050 55.050 54.905 0.145 RESID 42 (R): CB 31.750 31.750 33.046 -1.296 RESID 42 (R): H 8.530 8.530 8.102 0.428 RESID 43 (L): N 124.040 124.040 123.721 0.319 RESID 43 (L): C 175.290 175.290 175.301 -0.011 RESID 43 (L): CA 52.980 52.980 53.325 -0.345 RESID 43 (L): CB 45.790 45.790 45.182 0.608 RESID 43 (L): H 8.820 8.820 8.650 0.170 RESID 44 (I): N 121.920 121.920 121.324 0.596 RESID 44 (I): HA 4.992 4.992 4.562 0.430 RESID 44 (I): C 176.060 176.060 174.481 1.579 RESID 44 (I): CA 58.980 58.980 60.000 -1.020 RESID 44 (I): CB 41.420 41.420 40.147 1.273 RESID 44 (I): H 9.030 9.030 8.210 0.820 RESID 45 (F): N 125.390 125.390 128.274 -2.884 RESID 45 (F): HA 5.045 5.045 4.970 0.075 RESID 45 (F): C 174.470 174.470 174.509 -0.039 RESID 45 (F): CA 57.020 57.020 56.364 0.656 RESID 45 (F): CB 43.760 43.760 42.580 1.180 RESID 45 (F): H 8.830 8.830 8.624 0.206 RESID 46 (A): N 132.200 132.200 129.848 2.352 RESID 46 (A): HA 3.690 3.690 3.691 -0.001 RESID 46 (A): C 177.290 177.290 177.684 -0.394 RESID 46 (A): CA 52.540 52.540 52.547 -0.007 RESID 46 (A): CB 16.570 16.570 16.623 -0.053 RESID 46 (A): H 8.810 8.810 8.865 -0.055 RESID 47 (G): N 102.340 102.340 103.954 -1.614 RESID 47 (G): C 173.810 173.810 174.349 -0.539 RESID 47 (G): CA 45.350 45.350 45.069 0.281 RESID 47 (G): H 8.130 8.130 8.349 -0.219 RESID 48 (K): N 121.570 121.570 120.479 1.091 RESID 48 (K): HA 4.622 4.622 4.607 0.015 RESID 48 (K): C 174.700 174.700 174.952 -0.252 RESID 48 (K): CA 54.550 54.550 54.932 -0.382 RESID 48 (K): CB 34.530 34.530 35.119 -0.589 RESID 48 (K): H 7.980 7.980 7.807 0.173 RESID 49 (Q): N 122.410 122.410 124.482 -2.072 RESID 49 (Q): HA 4.560 4.560 4.837 -0.277 RESID 49 (Q): C 175.670 175.670 175.327 0.343 RESID 49 (Q): CA 55.740 55.740 55.415 0.325 RESID 49 (Q): CB 29.000 29.000 30.627 -1.627 RESID 49 (Q): H 8.600 8.600 8.695 -0.095 RESID 50 (L): N 125.520 125.520 126.490 -0.970 RESID 50 (L): HA 4.090 4.090 4.126 -0.036 RESID 50 (L): C 176.660 176.660 176.433 0.227 RESID 50 (L): CA 54.240 54.240 55.231 -0.991 RESID 50 (L): CB 41.570 41.570 42.861 -1.291 RESID 50 (L): H 8.530 8.530 8.207 0.323 RESID 51 (E): N 122.940 122.940 120.460 2.480 RESID 51 (E): HA 4.488 4.488 4.527 -0.039 RESID 51 (E): C 175.870 175.870 175.583 0.287 RESID 51 (E): CA 55.960 55.960 55.423 0.537 RESID 51 (E): CB 31.570 31.570 32.661 -1.091 RESID 51 (E): H 8.400 8.400 8.244 0.156 RESID 52 (D): N 120.030 120.030 124.475 -4.445 RESID 52 (D): HA 4.359 4.359 4.588 -0.229 RESID 52 (D): C 177.330 177.330 177.079 0.251 RESID 52 (D): CA 56.960 56.960 55.888 1.072 RESID 52 (D): CB 40.850 40.850 41.066 -0.216 RESID 52 (D): H 8.160 8.160 8.901 -0.741 RESID 53 (G): N 106.660 106.660 105.926 0.734 RESID 53 (G): C 174.870 174.870 174.315 0.555 RESID 53 (G): CA 45.170 45.170 44.442 0.728 RESID 53 (G): H 9.390 9.390 8.216 1.174 RESID 54 (R): N 119.050 119.050 121.398 -2.348 RESID 54 (R): HA 4.695 4.695 4.296 0.399 RESID 54 (R): C 175.350 175.350 175.246 0.104 RESID 54 (R): CA 54.390 54.390 56.558 -2.168 RESID 54 (R): CB 32.650 32.650 31.040 1.611 RESID 54 (R): H 7.460 7.460 7.901 -0.441 RESID 55 (T): N 108.400 108.400 109.414 -1.014 RESID 55 (T): HA 5.240 5.240 4.997 0.243 RESID 55 (T): C 176.560 176.560 176.050 0.510 RESID 55 (T): CA 59.690 59.690 59.465 0.225 RESID 55 (T): CB 72.260 72.260 72.218 0.042 RESID 55 (T): H 8.730 8.730 8.364 0.366 RESID 56 (L): N 117.920 117.920 120.520 -2.600 RESID 56 (L): HA 4.060 4.060 3.978 0.082 RESID 56 (L): C 180.810 180.810 178.803 2.007 RESID 56 (L): CA 58.710 58.710 58.388 0.322 RESID 56 (L): CB 40.370 40.370 41.338 -0.968 RESID 56 (L): H 8.140 8.140 8.237 -0.097 RESID 57 (S): N 113.330 113.330 115.055 -1.725 RESID 57 (S): HA 4.370 4.370 4.270 0.100 RESID 57 (S): C 178.310 178.310 176.744 1.566 RESID 57 (S): CA 61.080 61.080 61.849 -0.769 RESID 57 (S): CB 62.530 62.530 62.721 -0.191 RESID 57 (S): H 8.470 8.470 8.076 0.394 RESID 58 (D): N 124.190 124.190 123.632 0.558 RESID 58 (D): HA 4.296 4.296 4.463 -0.167 RESID 58 (D): C 177.400 177.400 177.597 -0.197 RESID 58 (D): CA 57.180 57.180 57.098 0.082 RESID 58 (D): CB 40.100 40.100 40.611 -0.511 RESID 58 (D): H 7.930 7.930 7.807 0.123 RESID 59 (Y): N 115.510 115.510 115.257 0.253 RESID 59 (Y): HA 4.670 4.670 4.530 0.140 RESID 59 (Y): C 174.700 174.700 175.924 -1.224 RESID 59 (Y): CA 58.250 58.250 58.276 -0.027 RESID 59 (Y): CB 40.070 40.070 38.388 1.682 RESID 59 (Y): H 7.250 7.250 7.506 -0.256 RESID 60 (N): N 115.900 115.900 118.192 -2.292 RESID 60 (N): HA 4.355 4.355 4.391 -0.036 RESID 60 (N): C 174.340 174.340 174.726 -0.386 RESID 60 (N): CA 54.120 54.120 53.888 0.232 RESID 60 (N): CB 37.410 37.410 37.577 -0.167 RESID 60 (N): H 8.150 8.150 7.756 0.394 RESID 61 (I): N 118.600 118.600 120.501 -1.901 RESID 61 (I): HA 3.393 3.393 3.750 -0.357 RESID 61 (I): C 174.610 174.610 175.385 -0.775 RESID 61 (I): CA 62.420 62.420 62.201 0.219 RESID 61 (I): CB 36.740 36.740 37.425 -0.685 RESID 61 (I): H 7.250 7.250 8.354 -1.104 RESID 62 (Q): N 124.740 124.740 126.570 -1.830 RESID 62 (Q): HA 4.506 4.506 4.653 -0.147 RESID 62 (Q): C 175.970 175.970 175.281 0.689 RESID 62 (Q): CA 53.660 53.660 53.867 -0.207 RESID 62 (Q): CB 31.650 31.650 31.063 0.587 RESID 62 (Q): H 7.610 7.610 8.233 -0.623 RESID 63 (K): N 120.300 120.300 121.613 -1.313 RESID 63 (K): HA 4.001 4.001 3.754 0.247 RESID 63 (K): C 175.810 175.810 176.498 -0.688 RESID 63 (K): CA 57.790 57.790 57.915 -0.125 RESID 63 (K): CB 32.650 32.650 31.584 1.066 RESID 63 (K): H 8.490 8.490 8.621 -0.131 RESID 64 (E): N 113.950 113.950 117.735 -3.785 RESID 64 (E): HA 3.465 3.465 3.287 0.178 RESID 64 (E): C 175.250 175.250 175.598 -0.348 RESID 64 (E): CA 57.890 57.890 57.110 0.780 RESID 64 (E): CB 25.900 25.900 28.087 -2.187 RESID 64 (E): H 9.280 9.280 8.730 0.550 RESID 65 (S): N 114.730 114.730 114.714 0.016 RESID 65 (S): HA 4.640 4.640 4.327 0.313 RESID 65 (S): C 172.160 172.160 174.104 -1.944 RESID 65 (S): CA 60.890 60.890 60.409 0.481 RESID 65 (S): CB 64.910 64.910 63.830 1.080 RESID 65 (S): H 7.670 7.670 7.414 0.256 RESID 66 (T): N 117.110 117.110 119.705 -2.595 RESID 66 (T): HA 5.270 5.270 4.810 0.460 RESID 66 (T): C 173.950 173.950 173.873 0.077 RESID 66 (T): CA 62.340 62.340 62.343 -0.003 RESID 66 (T): CB 70.080 70.080 70.222 -0.142 RESID 66 (T): H 8.730 8.730 8.492 0.238 RESID 67 (L): N 127.110 127.110 125.618 1.492 RESID 67 (L): HA 5.060 5.060 5.102 -0.042 RESID 67 (L): C 175.770 175.770 175.292 0.478 RESID 67 (L): CA 53.900 53.900 53.730 0.170 RESID 67 (L): CB 44.260 44.260 44.772 -0.512 RESID 67 (L): H 9.410 9.410 8.478 0.932 RESID 68 (H): N 118.380 118.380 120.968 -2.588 RESID 68 (H): HA 5.240 5.240 5.144 0.096 RESID 68 (H): C 173.150 173.150 174.919 -1.769 RESID 68 (H): CA 55.000 55.000 53.643 1.357 RESID 68 (H): CB 30.530 30.530 30.020 0.510 RESID 68 (H): H 9.230 9.230 8.293 0.937 RESID 69 (L): N 124.460 124.460 125.591 -1.131 RESID 69 (L): HA 5.190 5.190 4.223 0.967 RESID 69 (L): C 175.270 175.270 175.469 -0.199 RESID 69 (L): CA 53.890 53.890 56.020 -2.130 RESID 69 (L): CB 44.380 44.380 42.233 2.147 RESID 69 (L): H 8.340 8.340 8.249 0.091 RESID 70 (V): N 126.940 126.940 127.395 -0.455 RESID 70 (V): HA 4.350 4.350 4.244 0.106 RESID 70 (V): C 174.000 174.000 174.929 -0.929 RESID 70 (V): CA 60.800 60.800 59.376 1.424 RESID 70 (V): CB 34.910 34.910 34.591 0.319 RESID 70 (V): H 9.200 9.200 8.518 0.682 RESID 71 (L): N 123.130 123.130 125.124 -1.994 RESID 71 (L): HA 5.060 5.060 4.198 0.862 RESID 71 (L): C 177.830 177.830 176.721 1.109 RESID 71 (L): CA 53.940 53.940 55.482 -1.542 RESID 71 (L): CB 42.850 42.850 43.084 -0.234 RESID 71 (L): H 8.120 8.120 8.610 -0.490 RESID 72 (R): N 123.490 123.490 122.853 0.637 RESID 72 (R): HA 4.301 4.301 4.298 0.003 RESID 72 (R): C 175.350 175.350 175.195 0.155 RESID 72 (R): CA 55.610 55.610 56.533 -0.923 RESID 72 (R): CB 31.350 31.350 31.121 0.229 RESID 72 (R): H 8.580 8.580 8.067 0.513 N HA C CA CB H RESID 3 (I): -0.712 0.068 -0.947 0.301 0.595 -0.282 RESID 4 (F): -2.938 0.462 0.079 0.035 -0.000 -0.299 RESID 5 (V): -1.106 0.100 0.033 -0.740 0.557 0.753 RESID 6 (K): -2.270 0.623 0.862 -0.973 1.344 0.547 RESID 7 (T): -2.323 0.356 0.304 0.668 -0.293 0.394 RESID 8 (L): 1.502 0.175 0.493 0.139 0.204 0.405 RESID 9 (T): -0.905 0.240 -0.274 -1.137 0.059 -0.198 RESID 10 (G): -1.946 ----- -0.614 0.414 ----- -0.244 RESID 11 (K): -0.538 -0.021 0.197 0.299 -0.115 -0.278 RESID 12 (T): 3.543 0.061 0.209 0.871 -0.562 0.352 RESID 13 (I): 0.200 -0.024 -0.150 -0.341 1.107 1.088 RESID 14 (T): -2.119 0.461 -0.301 -1.671 0.218 0.402 RESID 15 (L): -3.805 0.141 -0.731 -1.022 1.660 -0.188 RESID 16 (E): -1.430 0.403 0.011 -1.085 -0.599 -0.579 RESID 17 (V): -3.260 0.180 -0.640 -0.778 1.093 0.226 RESID 18 (E): -1.570 0.344 1.124 -1.179 -0.971 0.079 RESID 19 (P): ----- -0.210 -2.016 0.481 0.062 ----- RESID 20 (S): -6.234 -0.007 0.137 -0.960 0.582 -0.931 RESID 21 (D): -0.545 0.024 0.144 0.415 -1.026 0.401 RESID 22 (T): -5.830 0.149 0.387 -1.256 1.028 0.006 RESID 23 (I): -0.543 -0.013 1.365 -0.740 -1.676 -0.185 RESID 24 (E): 0.681 -0.099 0.227 0.406 -1.077 1.592 RESID 25 (N): 1.924 -0.025 0.486 0.163 -0.098 0.343 RESID 26 (V): 1.190 -0.094 0.448 1.335 0.452 -0.296 RESID 27 (K): -1.145 0.524 1.307 -0.390 1.650 0.478 RESID 28 (A): 1.942 0.162 1.172 0.180 -0.763 -0.294 RESID 29 (K): 0.566 0.283 1.079 0.308 1.070 0.499 RESID 30 (I): 1.296 -0.106 0.974 0.799 -0.560 -0.062 RESID 31 (Q): 5.160 -0.131 1.556 0.969 -0.701 0.635 RESID 32 (D): 1.001 -0.134 0.032 0.874 -0.082 0.360 RESID 33 (K): -4.389 0.081 -0.229 0.347 1.348 -0.011 RESID 34 (E): -1.223 0.119 0.683 -0.938 1.838 0.708 RESID 35 (G): -0.579 ----- -0.274 0.220 ----- 0.730 RESID 36 (I): -2.111 0.152 -0.410 -0.401 1.747 -1.657 RESID 37 (P): ----- -0.033 0.790 -0.026 0.470 ----- RESID 38 (P): ----- 0.054 -0.044 -0.079 1.045 ----- RESID 39 (D): -1.092 0.105 -0.276 -0.849 -0.748 -0.211 RESID 40 (Q): 1.152 0.019 -0.289 0.252 0.209 -0.263 RESID 41 (Q): -2.138 -0.012 1.459 0.100 2.330 -0.032 RESID 42 (R): -0.282 -0.107 -0.349 0.145 -1.296 0.428 RESID 43 (L): 0.319 ----- -0.011 -0.345 0.608 0.170 RESID 44 (I): 0.596 0.430 1.579 -1.020 1.273 0.820 RESID 45 (F): -2.884 0.075 -0.039 0.656 1.180 0.206 RESID 46 (A): 2.352 -0.001 -0.394 -0.007 -0.053 -0.055 RESID 47 (G): -1.614 ----- -0.539 0.281 ----- -0.219 RESID 48 (K): 1.091 0.015 -0.252 -0.382 -0.589 0.173 RESID 49 (Q): -2.072 -0.277 0.343 0.325 -1.627 -0.095 RESID 50 (L): -0.970 -0.036 0.227 -0.991 -1.291 0.323 RESID 51 (E): 2.480 -0.039 0.287 0.537 -1.091 0.156 RESID 52 (D): -4.445 -0.229 0.251 1.072 -0.216 -0.741 RESID 53 (G): 0.734 ----- 0.555 0.728 ----- 1.174 RESID 54 (R): -2.348 0.399 0.104 -2.168 1.611 -0.441 RESID 55 (T): -1.014 0.243 0.510 0.225 0.042 0.366 RESID 56 (L): -2.600 0.082 2.007 0.322 -0.968 -0.097 RESID 57 (S): -1.725 0.100 1.566 -0.769 -0.191 0.394 RESID 58 (D): 0.558 -0.167 -0.197 0.082 -0.511 0.123 RESID 59 (Y): 0.253 0.140 -1.224 -0.027 1.682 -0.256 RESID 60 (N): -2.292 -0.036 -0.386 0.232 -0.167 0.394 RESID 61 (I): -1.901 -0.357 -0.775 0.219 -0.685 -1.104 RESID 62 (Q): -1.830 -0.147 0.689 -0.207 0.587 -0.623 RESID 63 (K): -1.313 0.247 -0.688 -0.125 1.066 -0.131 RESID 64 (E): -3.785 0.178 -0.348 0.780 -2.187 0.550 RESID 65 (S): 0.016 0.313 -1.944 0.481 1.080 0.256 RESID 66 (T): -2.595 0.460 0.077 -0.003 -0.142 0.238 RESID 67 (L): 1.492 -0.042 0.478 0.170 -0.512 0.932 RESID 68 (H): -2.588 0.096 -1.769 1.357 0.510 0.937 RESID 69 (L): -1.131 0.967 -0.199 -2.130 2.147 0.091 RESID 70 (V): -0.455 0.106 -0.929 1.424 0.319 0.682 RESID 71 (L): -1.994 0.862 1.109 -1.542 -0.234 -0.490 RESID 72 (R): 0.637 0.003 0.155 -0.923 0.229 0.513 DATA CS_STAT_INFO N RMS: 2.230 ppm Count: 68 Average Difference: 0.868 +/- 2.069 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 74 Average Difference: -0.126 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.813 ppm Count: 71 Average Difference: -0.130 +/- 0.808 ppm DATA CS_STAT_INFO CA RMS: 0.793 ppm Count: 71 Average Difference: 0.088 +/- 0.794 ppm DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 67 Average Difference: -0.183 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 68 Average Difference: -0.133 +/- 0.543 ppm ############################################################################ For conformer 68: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.725 1.495 RESID 2 (Q): HA 5.249 5.249 5.166 0.083 RESID 2 (Q): C 175.920 175.920 175.099 0.821 RESID 2 (Q): CA 55.080 55.080 54.758 0.322 RESID 2 (Q): CB 30.760 30.760 31.154 -0.394 RESID 2 (Q): H 8.900 8.900 8.724 0.176 RESID 3 (I): N 115.340 115.340 118.311 -2.971 RESID 3 (I): HA 4.213 4.213 4.367 -0.154 RESID 3 (I): C 172.450 172.450 173.957 -1.507 RESID 3 (I): CA 59.570 59.570 58.993 0.577 RESID 3 (I): CB 42.210 42.210 40.913 1.297 RESID 3 (I): H 8.320 8.320 8.147 0.173 RESID 4 (F): N 118.110 118.110 119.037 -0.927 RESID 4 (F): HA 5.630 5.630 4.949 0.681 RESID 4 (F): C 175.320 175.320 174.866 0.454 RESID 4 (F): CA 55.210 55.210 55.791 -0.581 RESID 4 (F): CB 41.480 41.480 41.976 -0.496 RESID 4 (F): H 8.610 8.610 8.040 0.570 RESID 5 (V): N 121.000 121.000 121.438 -0.438 RESID 5 (V): HA 4.725 4.725 4.785 -0.060 RESID 5 (V): C 174.870 174.870 174.783 0.087 RESID 5 (V): CA 60.620 60.620 61.351 -0.731 RESID 5 (V): CB 34.230 34.230 33.601 0.629 RESID 5 (V): H 9.300 9.300 8.734 0.566 RESID 6 (K): N 127.520 127.520 127.931 -0.411 RESID 6 (K): HA 5.367 5.367 5.529 -0.162 RESID 6 (K): C 177.140 177.140 176.772 0.368 RESID 6 (K): CA 54.520 54.520 54.169 0.351 RESID 6 (K): CB 35.050 35.050 36.121 -1.071 RESID 6 (K): H 8.820 8.820 8.944 -0.124 RESID 7 (T): N 115.400 115.400 117.718 -2.318 RESID 7 (T): HA 4.970 4.970 4.278 0.692 RESID 7 (T): C 176.910 176.910 176.534 0.376 RESID 7 (T): CA 60.470 60.470 61.513 -1.042 RESID 7 (T): CB 70.630 70.630 69.713 0.917 RESID 7 (T): H 8.730 8.730 8.942 -0.212 RESID 8 (L): N 121.330 121.330 117.630 3.700 RESID 8 (L): HA 4.310 4.310 4.317 -0.007 RESID 8 (L): C 178.800 178.800 177.661 1.139 RESID 8 (L): CA 57.580 57.580 57.738 -0.158 RESID 8 (L): CB 41.970 41.970 41.173 0.797 RESID 8 (L): H 9.100 9.100 8.024 1.076 RESID 9 (T): N 105.590 105.590 107.468 -1.878 RESID 9 (T): HA 4.428 4.428 4.304 0.124 RESID 9 (T): C 175.520 175.520 175.594 -0.074 RESID 9 (T): CA 61.400 61.400 61.947 -0.547 RESID 9 (T): CB 69.140 69.140 68.743 0.397 RESID 9 (T): H 7.630 7.630 7.772 -0.142 RESID 10 (G): N 108.890 108.890 110.100 -1.210 RESID 10 (G): C 174.070 174.070 174.041 0.029 RESID 10 (G): CA 45.460 45.460 45.156 0.304 RESID 10 (G): H 7.810 7.810 7.851 -0.041 RESID 11 (K): N 121.600 121.600 120.669 0.931 RESID 11 (K): HA 4.361 4.361 4.502 -0.141 RESID 11 (K): C 175.940 175.940 175.520 0.420 RESID 11 (K): CA 56.280 56.280 55.394 0.886 RESID 11 (K): CB 33.200 33.200 33.358 -0.158 RESID 11 (K): H 7.280 7.280 7.997 -0.717 RESID 12 (T): N 120.440 120.440 115.889 4.551 RESID 12 (T): HA 5.046 5.046 5.112 -0.066 RESID 12 (T): C 174.320 174.320 174.316 0.004 RESID 12 (T): CA 62.390 62.390 61.992 0.398 RESID 12 (T): CB 69.910 69.910 70.498 -0.588 RESID 12 (T): H 8.650 8.650 8.261 0.389 RESID 13 (I): N 127.110 127.110 128.541 -1.431 RESID 13 (I): HA 4.544 4.544 4.406 0.138 RESID 13 (I): C 175.220 175.220 174.922 0.298 RESID 13 (I): CA 59.980 59.980 60.651 -0.671 RESID 13 (I): CB 40.950 40.950 40.142 0.808 RESID 13 (I): H 9.450 9.450 9.309 0.141 RESID 14 (T): N 121.520 121.520 123.454 -1.934 RESID 14 (T): HA 4.964 4.964 4.798 0.166 RESID 14 (T): C 173.790 173.790 173.824 -0.034 RESID 14 (T): CA 61.940 61.940 62.595 -0.655 RESID 14 (T): CB 69.650 69.650 69.747 -0.097 RESID 14 (T): H 8.710 8.710 8.495 0.215 RESID 15 (L): N 124.800 124.800 128.064 -3.264 RESID 15 (L): HA 4.780 4.780 4.655 0.125 RESID 15 (L): C 174.670 174.670 174.556 0.114 RESID 15 (L): CA 52.830 52.830 54.447 -1.617 RESID 15 (L): CB 47.070 47.070 46.157 0.913 RESID 15 (L): H 8.710 8.710 8.427 0.283 RESID 16 (E): N 122.160 122.160 123.728 -1.568 RESID 16 (E): HA 4.917 4.917 4.645 0.272 RESID 16 (E): C 175.860 175.860 175.678 0.182 RESID 16 (E): CA 54.820 54.820 55.162 -0.342 RESID 16 (E): CB 29.450 29.450 30.608 -1.158 RESID 16 (E): H 8.140 8.140 8.634 -0.494 RESID 17 (V): N 117.210 117.210 121.376 -4.166 RESID 17 (V): HA 4.714 4.714 4.826 -0.112 RESID 17 (V): C 174.160 174.160 174.993 -0.833 RESID 17 (V): CA 58.430 58.430 58.566 -0.135 RESID 17 (V): CB 36.400 36.400 35.500 0.900 RESID 17 (V): H 8.900 8.900 8.438 0.462 RESID 18 (E): N 118.990 118.990 120.367 -1.377 RESID 18 (E): HA 5.079 5.079 4.894 0.185 RESID 18 (E): C 176.160 176.160 175.842 0.318 RESID 18 (E): CA 52.720 52.720 52.590 0.130 RESID 18 (E): CB 30.310 30.310 31.496 -1.186 RESID 18 (E): H 8.640 8.640 8.823 -0.183 RESID 19 (P): HA 4.141 4.141 4.191 -0.050 RESID 19 (P): C 175.310 175.310 178.115 -2.805 RESID 19 (P): CA 65.470 65.470 65.336 0.134 RESID 19 (P): CB 31.950 31.950 31.946 0.004 RESID 20 (S): N 103.400 103.400 111.971 -8.571 RESID 20 (S): HA 4.370 4.370 4.243 0.127 RESID 20 (S): C 174.660 174.660 174.523 0.137 RESID 20 (S): CA 57.400 57.400 59.249 -1.849 RESID 20 (S): CB 63.370 63.370 62.882 0.488 RESID 20 (S): H 7.040 7.040 8.230 -1.190 RESID 21 (D): N 123.480 123.480 122.110 1.370 RESID 21 (D): HA 4.695 4.695 4.779 -0.084 RESID 21 (D): C 176.360 176.360 175.799 0.561 RESID 21 (D): CA 55.700 55.700 54.370 1.330 RESID 21 (D): CB 40.800 40.800 41.691 -0.891 RESID 21 (D): H 8.030 8.030 7.679 0.351 RESID 22 (T): N 108.800 108.800 112.756 -3.956 RESID 22 (T): HA 4.920 4.920 4.511 0.409 RESID 22 (T): C 176.750 176.750 175.848 0.902 RESID 22 (T): CA 59.690 59.690 62.267 -2.577 RESID 22 (T): CB 71.200 71.200 69.993 1.208 RESID 22 (T): H 7.900 7.900 8.375 -0.475 RESID 23 (I): N 121.190 121.190 122.772 -1.582 RESID 23 (I): HA 3.657 3.657 3.846 -0.189 RESID 23 (I): C 179.040 179.040 177.909 1.131 RESID 23 (I): CA 62.260 62.260 62.933 -0.673 RESID 23 (I): CB 34.350 34.350 36.433 -2.083 RESID 23 (I): H 8.560 8.560 8.934 -0.374 RESID 24 (E): N 120.830 120.830 120.108 0.722 RESID 24 (E): HA 3.917 3.917 4.039 -0.122 RESID 24 (E): C 178.640 178.640 178.168 0.472 RESID 24 (E): CA 60.220 60.220 59.237 0.983 RESID 24 (E): CB 28.280 28.280 29.271 -0.991 RESID 24 (E): H 9.760 9.760 8.008 1.752 RESID 25 (N): N 120.570 120.570 118.376 2.194 RESID 25 (N): HA 4.525 4.525 4.618 -0.093 RESID 25 (N): C 178.380 178.380 177.779 0.601 RESID 25 (N): CA 56.060 56.060 55.605 0.455 RESID 25 (N): CB 38.450 38.450 38.005 0.445 RESID 25 (N): H 7.920 7.920 7.766 0.154 RESID 26 (V): N 121.710 121.710 119.632 2.078 RESID 26 (V): HA 3.397 3.397 3.587 -0.190 RESID 26 (V): C 177.950 177.950 177.842 0.108 RESID 26 (V): CA 67.660 67.660 66.213 1.447 RESID 26 (V): CB 30.840 30.840 30.367 0.473 RESID 26 (V): H 8.070 8.070 7.950 0.120 RESID 27 (K): N 118.860 118.860 120.150 -1.290 RESID 27 (K): HA 4.580 4.580 4.155 0.425 RESID 27 (K): C 180.550 180.550 179.202 1.348 RESID 27 (K): CA 59.250 59.250 59.592 -0.342 RESID 27 (K): CB 33.730 33.730 31.976 1.754 RESID 27 (K): H 8.560 8.560 7.948 0.612 RESID 28 (A): N 123.440 123.440 120.642 2.798 RESID 28 (A): HA 4.160 4.160 4.083 0.077 RESID 28 (A): C 180.300 180.300 178.892 1.408 RESID 28 (A): CA 55.370 55.370 55.102 0.268 RESID 28 (A): CB 17.710 17.710 18.489 -0.779 RESID 28 (A): H 8.060 8.060 8.617 -0.557 RESID 29 (K): N 119.940 119.940 119.955 -0.015 RESID 29 (K): HA 4.207 4.207 4.048 0.159 RESID 29 (K): C 180.320 180.320 179.132 1.188 RESID 29 (K): CA 59.650 59.650 59.196 0.455 RESID 29 (K): CB 33.290 33.290 32.327 0.963 RESID 29 (K): H 7.850 7.850 7.517 0.333 RESID 30 (I): N 121.080 121.080 121.374 -0.294 RESID 30 (I): HA 3.507 3.507 3.567 -0.060 RESID 30 (I): C 178.310 178.310 177.445 0.865 RESID 30 (I): CA 66.150 66.150 65.411 0.739 RESID 30 (I): CB 36.800 36.800 37.680 -0.880 RESID 30 (I): H 8.280 8.280 8.416 -0.136 RESID 31 (Q): N 123.490 123.490 120.197 3.293 RESID 31 (Q): HA 3.829 3.829 4.018 -0.189 RESID 31 (Q): C 178.890 178.890 178.118 0.772 RESID 31 (Q): CA 60.000 60.000 59.083 0.917 RESID 31 (Q): CB 27.720 27.720 28.495 -0.775 RESID 31 (Q): H 8.580 8.580 8.089 0.491 RESID 32 (D): N 119.360 119.360 118.554 0.806 RESID 32 (D): HA 4.354 4.354 4.427 -0.073 RESID 32 (D): C 177.250 177.250 178.139 -0.889 RESID 32 (D): CA 57.190 57.190 56.581 0.609 RESID 32 (D): CB 40.580 40.580 40.962 -0.382 RESID 32 (D): H 8.010 8.010 7.972 0.038 RESID 33 (K): N 115.130 115.130 118.894 -3.764 RESID 33 (K): HA 4.337 4.337 4.196 0.141 RESID 33 (K): C 177.870 177.870 177.974 -0.104 RESID 33 (K): CA 58.050 58.050 57.909 0.141 RESID 33 (K): CB 34.170 34.170 33.196 0.974 RESID 33 (K): H 7.430 7.430 7.599 -0.169 RESID 34 (E): N 113.870 113.870 114.111 -0.241 RESID 34 (E): HA 4.625 4.625 4.484 0.141 RESID 34 (E): C 177.840 177.840 176.500 1.340 RESID 34 (E): CA 55.170 55.170 56.308 -1.138 RESID 34 (E): CB 32.660 32.660 31.748 0.912 RESID 34 (E): H 8.740 8.740 8.158 0.582 RESID 35 (G): N 108.650 108.650 109.348 -0.698 RESID 35 (G): C 173.960 173.960 174.346 -0.386 RESID 35 (G): CA 46.080 46.080 45.928 0.152 RESID 35 (G): H 8.530 8.530 8.023 0.507 RESID 36 (I): N 119.880 119.880 121.124 -1.244 RESID 36 (I): HA 4.445 4.445 4.314 0.131 RESID 36 (I): C 173.590 173.590 174.097 -0.507 RESID 36 (I): CA 57.750 57.750 57.983 -0.233 RESID 36 (I): CB 40.580 40.580 37.864 2.716 RESID 36 (I): H 6.150 6.150 7.633 -1.483 RESID 37 (P): HA 4.634 4.634 4.579 0.055 RESID 37 (P): C 176.940 176.940 176.372 0.568 RESID 37 (P): CA 61.660 61.660 61.861 -0.201 RESID 37 (P): CB 31.850 31.850 30.914 0.936 RESID 38 (P): HA 4.117 4.117 4.239 -0.122 RESID 38 (P): C 178.320 178.320 178.054 0.266 RESID 38 (P): CA 66.260 66.260 65.840 0.420 RESID 38 (P): CB 32.890 32.890 31.880 1.010 RESID 39 (D): N 113.380 113.380 116.269 -2.889 RESID 39 (D): HA 4.430 4.430 4.326 0.104 RESID 39 (D): C 177.090 177.090 177.994 -0.904 RESID 39 (D): CA 55.640 55.640 56.737 -1.097 RESID 39 (D): CB 39.540 39.540 39.680 -0.140 RESID 39 (D): H 8.550 8.550 8.772 -0.222 RESID 40 (Q): N 116.780 116.780 118.552 -1.772 RESID 40 (Q): HA 4.464 4.464 4.717 -0.253 RESID 40 (Q): C 175.380 175.380 175.868 -0.488 RESID 40 (Q): CA 55.640 55.640 56.110 -0.470 RESID 40 (Q): CB 30.140 30.140 31.096 -0.956 RESID 40 (Q): H 7.820 7.820 7.986 -0.166 RESID 41 (Q): N 117.720 117.720 118.997 -1.277 RESID 41 (Q): HA 4.244 4.244 4.273 -0.029 RESID 41 (Q): C 176.300 176.300 175.406 0.894 RESID 41 (Q): CA 56.470 56.470 56.767 -0.297 RESID 41 (Q): CB 31.650 31.650 29.671 1.979 RESID 41 (Q): H 7.480 7.480 7.346 0.134 RESID 42 (R): N 122.680 122.680 122.171 0.509 RESID 42 (R): HA 4.500 4.500 4.590 -0.090 RESID 42 (R): C 174.050 174.050 174.191 -0.141 RESID 42 (R): CA 55.050 55.050 54.809 0.241 RESID 42 (R): CB 31.750 31.750 33.910 -2.160 RESID 42 (R): H 8.530 8.530 8.115 0.415 RESID 43 (L): N 124.040 124.040 122.858 1.182 RESID 43 (L): C 175.290 175.290 175.498 -0.208 RESID 43 (L): CA 52.980 52.980 53.479 -0.499 RESID 43 (L): CB 45.790 45.790 45.135 0.655 RESID 43 (L): H 8.820 8.820 8.614 0.206 RESID 44 (I): N 121.920 121.920 119.932 1.988 RESID 44 (I): HA 4.992 4.992 4.790 0.202 RESID 44 (I): C 176.060 176.060 174.657 1.403 RESID 44 (I): CA 58.980 58.980 61.047 -2.067 RESID 44 (I): CB 41.420 41.420 41.772 -0.352 RESID 44 (I): H 9.030 9.030 8.598 0.432 RESID 45 (F): N 125.390 125.390 127.566 -2.176 RESID 45 (F): HA 5.045 5.045 4.990 0.055 RESID 45 (F): C 174.470 174.470 175.178 -0.708 RESID 45 (F): CA 57.020 57.020 57.456 -0.436 RESID 45 (F): CB 43.760 43.760 42.703 1.057 RESID 45 (F): H 8.830 8.830 8.315 0.515 RESID 46 (A): N 132.200 132.200 122.499 9.701 RESID 46 (A): HA 3.690 3.690 4.502 -0.812 RESID 46 (A): C 177.290 177.290 177.136 0.154 RESID 46 (A): CA 52.540 52.540 50.456 2.084 RESID 46 (A): CB 16.570 16.570 17.278 -0.708 RESID 46 (A): H 8.810 8.810 8.232 0.578 RESID 47 (G): N 102.340 102.340 106.670 -4.330 RESID 47 (G): C 173.810 173.810 173.880 -0.070 RESID 47 (G): CA 45.350 45.350 45.953 -0.603 RESID 47 (G): H 8.130 8.130 7.867 0.263 RESID 48 (K): N 121.570 121.570 119.669 1.901 RESID 48 (K): HA 4.622 4.622 4.580 0.042 RESID 48 (K): C 174.700 174.700 175.297 -0.597 RESID 48 (K): CA 54.550 54.550 54.894 -0.344 RESID 48 (K): CB 34.530 34.530 34.737 -0.207 RESID 48 (K): H 7.980 7.980 7.822 0.158 RESID 49 (Q): N 122.410 122.410 122.681 -0.271 RESID 49 (Q): HA 4.560 4.560 4.467 0.093 RESID 49 (Q): C 175.670 175.670 175.834 -0.164 RESID 49 (Q): CA 55.740 55.740 56.286 -0.546 RESID 49 (Q): CB 29.000 29.000 29.096 -0.096 RESID 49 (Q): H 8.600 8.600 8.596 0.004 RESID 50 (L): N 125.520 125.520 125.477 0.043 RESID 50 (L): HA 4.090 4.090 4.128 -0.038 RESID 50 (L): C 176.660 176.660 175.841 0.819 RESID 50 (L): CA 54.240 54.240 53.696 0.544 RESID 50 (L): CB 41.570 41.570 40.847 0.723 RESID 50 (L): H 8.530 8.530 8.705 -0.175 RESID 51 (E): N 122.940 122.940 123.802 -0.862 RESID 51 (E): HA 4.488 4.488 4.497 -0.009 RESID 51 (E): C 175.870 175.870 177.061 -1.191 RESID 51 (E): CA 55.960 55.960 55.532 0.428 RESID 51 (E): CB 31.570 31.570 30.782 0.788 RESID 51 (E): H 8.400 8.400 8.252 0.148 RESID 52 (D): N 120.030 120.030 122.670 -2.640 RESID 52 (D): HA 4.359 4.359 4.545 -0.186 RESID 52 (D): C 177.330 177.330 177.451 -0.121 RESID 52 (D): CA 56.960 56.960 56.594 0.366 RESID 52 (D): CB 40.850 40.850 40.924 -0.074 RESID 52 (D): H 8.160 8.160 8.798 -0.638 RESID 53 (G): N 106.660 106.660 106.361 0.299 RESID 53 (G): C 174.870 174.870 174.718 0.152 RESID 53 (G): CA 45.170 45.170 44.781 0.390 RESID 53 (G): H 9.390 9.390 8.358 1.032 RESID 54 (R): N 119.050 119.050 120.683 -1.633 RESID 54 (R): HA 4.695 4.695 4.660 0.035 RESID 54 (R): C 175.350 175.350 175.530 -0.180 RESID 54 (R): CA 54.390 54.390 54.860 -0.470 RESID 54 (R): CB 32.650 32.650 32.608 0.042 RESID 54 (R): H 7.460 7.460 7.386 0.074 RESID 55 (T): N 108.400 108.400 112.716 -4.316 RESID 55 (T): HA 5.240 5.240 4.655 0.585 RESID 55 (T): C 176.560 176.560 176.199 0.361 RESID 55 (T): CA 59.690 59.690 61.201 -1.511 RESID 55 (T): CB 72.260 72.260 70.073 2.187 RESID 55 (T): H 8.730 8.730 8.551 0.179 RESID 56 (L): N 117.920 117.920 121.365 -3.445 RESID 56 (L): HA 4.060 4.060 3.967 0.093 RESID 56 (L): C 180.810 180.810 179.011 1.799 RESID 56 (L): CA 58.710 58.710 58.733 -0.023 RESID 56 (L): CB 40.370 40.370 41.411 -1.041 RESID 56 (L): H 8.140 8.140 8.080 0.060 RESID 57 (S): N 113.330 113.330 113.990 -0.660 RESID 57 (S): HA 4.370 4.370 4.114 0.256 RESID 57 (S): C 178.310 178.310 176.765 1.545 RESID 57 (S): CA 61.080 61.080 61.796 -0.716 RESID 57 (S): CB 62.530 62.530 62.586 -0.056 RESID 57 (S): H 8.470 8.470 7.959 0.511 RESID 58 (D): N 124.190 124.190 120.626 3.564 RESID 58 (D): HA 4.296 4.296 4.391 -0.095 RESID 58 (D): C 177.400 177.400 176.780 0.620 RESID 58 (D): CA 57.180 57.180 56.062 1.118 RESID 58 (D): CB 40.100 40.100 40.424 -0.324 RESID 58 (D): H 7.930 7.930 7.642 0.288 RESID 59 (Y): N 115.510 115.510 116.223 -0.713 RESID 59 (Y): HA 4.670 4.670 4.576 0.094 RESID 59 (Y): C 174.700 174.700 175.188 -0.488 RESID 59 (Y): CA 58.250 58.250 57.769 0.481 RESID 59 (Y): CB 40.070 40.070 38.516 1.554 RESID 59 (Y): H 7.250 7.250 7.273 -0.023 RESID 60 (N): N 115.900 115.900 114.534 1.366 RESID 60 (N): HA 4.355 4.355 4.357 -0.002 RESID 60 (N): C 174.340 174.340 174.467 -0.127 RESID 60 (N): CA 54.120 54.120 54.143 -0.023 RESID 60 (N): CB 37.410 37.410 36.671 0.739 RESID 60 (N): H 8.150 8.150 7.850 0.300 RESID 61 (I): N 118.600 118.600 120.163 -1.563 RESID 61 (I): HA 3.393 3.393 3.901 -0.508 RESID 61 (I): C 174.610 174.610 175.918 -1.308 RESID 61 (I): CA 62.420 62.420 62.091 0.329 RESID 61 (I): CB 36.740 36.740 36.987 -0.247 RESID 61 (I): H 7.250 7.250 7.701 -0.451 RESID 62 (Q): N 124.740 124.740 126.996 -2.256 RESID 62 (Q): HA 4.506 4.506 4.582 -0.076 RESID 62 (Q): C 175.970 175.970 176.158 -0.188 RESID 62 (Q): CA 53.660 53.660 54.232 -0.572 RESID 62 (Q): CB 31.650 31.650 30.524 1.126 RESID 62 (Q): H 7.610 7.610 8.034 -0.424 RESID 63 (K): N 120.300 120.300 120.408 -0.108 RESID 63 (K): HA 4.001 4.001 3.879 0.122 RESID 63 (K): C 175.810 175.810 176.548 -0.738 RESID 63 (K): CA 57.790 57.790 57.955 -0.165 RESID 63 (K): CB 32.650 32.650 31.943 0.707 RESID 63 (K): H 8.490 8.490 8.604 -0.114 RESID 64 (E): N 113.950 113.950 117.567 -3.617 RESID 64 (E): HA 3.465 3.465 3.618 -0.153 RESID 64 (E): C 175.250 175.250 175.394 -0.144 RESID 64 (E): CA 57.890 57.890 57.965 -0.076 RESID 64 (E): CB 25.900 25.900 27.369 -1.469 RESID 64 (E): H 9.280 9.280 8.745 0.535 RESID 65 (S): N 114.730 114.730 115.315 -0.585 RESID 65 (S): HA 4.640 4.640 4.495 0.145 RESID 65 (S): C 172.160 172.160 174.109 -1.949 RESID 65 (S): CA 60.890 60.890 59.771 1.119 RESID 65 (S): CB 64.910 64.910 63.972 0.938 RESID 65 (S): H 7.670 7.670 7.497 0.173 RESID 66 (T): N 117.110 117.110 121.855 -4.745 RESID 66 (T): HA 5.270 5.270 4.753 0.517 RESID 66 (T): C 173.950 173.950 174.462 -0.512 RESID 66 (T): CA 62.340 62.340 62.679 -0.339 RESID 66 (T): CB 70.080 70.080 69.362 0.718 RESID 66 (T): H 8.730 8.730 8.487 0.243 RESID 67 (L): N 127.110 127.110 128.618 -1.508 RESID 67 (L): HA 5.060 5.060 4.808 0.252 RESID 67 (L): C 175.770 175.770 175.571 0.199 RESID 67 (L): CA 53.900 53.900 54.207 -0.307 RESID 67 (L): CB 44.260 44.260 43.547 0.713 RESID 67 (L): H 9.410 9.410 9.027 0.383 RESID 68 (H): N 118.380 118.380 120.872 -2.492 RESID 68 (H): HA 5.240 5.240 5.674 -0.434 RESID 68 (H): C 173.150 173.150 173.889 -0.739 RESID 68 (H): CA 55.000 55.000 53.843 1.157 RESID 68 (H): CB 30.530 30.530 33.417 -2.887 RESID 68 (H): H 9.230 9.230 8.658 0.572 RESID 69 (L): N 124.460 124.460 125.868 -1.408 RESID 69 (L): HA 5.190 5.190 5.077 0.113 RESID 69 (L): C 175.270 175.270 173.924 1.346 RESID 69 (L): CA 53.890 53.890 53.477 0.413 RESID 69 (L): CB 44.380 44.380 45.772 -1.392 RESID 69 (L): H 8.340 8.340 8.021 0.319 RESID 70 (V): N 126.940 126.940 122.135 4.805 RESID 70 (V): HA 4.350 4.350 4.454 -0.104 RESID 70 (V): C 174.000 174.000 173.755 0.245 RESID 70 (V): CA 60.800 60.800 59.809 0.991 RESID 70 (V): CB 34.910 34.910 35.833 -0.923 RESID 70 (V): H 9.200 9.200 7.911 1.289 RESID 71 (L): N 123.130 123.130 122.035 1.095 RESID 71 (L): HA 5.060 5.060 4.800 0.260 RESID 71 (L): C 177.830 177.830 177.011 0.819 RESID 71 (L): CA 53.940 53.940 54.474 -0.534 RESID 71 (L): CB 42.850 42.850 41.982 0.868 RESID 71 (L): H 8.120 8.120 8.136 -0.016 RESID 72 (R): N 123.490 123.490 123.580 -0.090 RESID 72 (R): HA 4.301 4.301 4.716 -0.415 RESID 72 (R): C 175.350 175.350 174.267 1.083 RESID 72 (R): CA 55.610 55.610 55.660 -0.050 RESID 72 (R): CB 31.350 31.350 31.856 -0.506 RESID 72 (R): H 8.580 8.580 8.738 -0.158 N HA C CA CB H RESID 3 (I): -2.971 -0.154 -1.507 0.577 1.297 0.173 RESID 4 (F): -0.927 0.681 0.454 -0.581 -0.496 0.570 RESID 5 (V): -0.438 -0.060 0.087 -0.731 0.629 0.566 RESID 6 (K): -0.411 -0.162 0.368 0.351 -1.071 -0.124 RESID 7 (T): -2.318 0.692 0.376 -1.042 0.917 -0.212 RESID 8 (L): 3.700 -0.007 1.139 -0.158 0.797 1.076 RESID 9 (T): -1.878 0.124 -0.074 -0.547 0.397 -0.142 RESID 10 (G): -1.210 ----- 0.029 0.304 ----- -0.041 RESID 11 (K): 0.931 -0.141 0.420 0.886 -0.158 -0.717 RESID 12 (T): 4.551 -0.066 0.004 0.398 -0.588 0.389 RESID 13 (I): -1.431 0.138 0.298 -0.671 0.808 0.141 RESID 14 (T): -1.934 0.166 -0.034 -0.655 -0.097 0.215 RESID 15 (L): -3.264 0.125 0.114 -1.617 0.913 0.283 RESID 16 (E): -1.568 0.272 0.182 -0.342 -1.158 -0.494 RESID 17 (V): -4.166 -0.112 -0.833 -0.135 0.900 0.462 RESID 18 (E): -1.377 0.185 0.318 0.130 -1.186 -0.183 RESID 19 (P): ----- -0.050 -2.805 0.134 0.004 ----- RESID 20 (S): -8.571 0.127 0.137 -1.849 0.488 -1.190 RESID 21 (D): 1.370 -0.084 0.561 1.330 -0.891 0.351 RESID 22 (T): -3.956 0.409 0.902 -2.577 1.208 -0.475 RESID 23 (I): -1.582 -0.189 1.131 -0.673 -2.083 -0.374 RESID 24 (E): 0.722 -0.122 0.472 0.983 -0.991 1.752 RESID 25 (N): 2.194 -0.093 0.601 0.455 0.445 0.154 RESID 26 (V): 2.078 -0.190 0.108 1.447 0.473 0.120 RESID 27 (K): -1.290 0.425 1.348 -0.342 1.754 0.612 RESID 28 (A): 2.798 0.077 1.408 0.268 -0.779 -0.557 RESID 29 (K): -0.015 0.159 1.188 0.455 0.963 0.333 RESID 30 (I): -0.294 -0.060 0.865 0.739 -0.880 -0.136 RESID 31 (Q): 3.293 -0.189 0.772 0.917 -0.775 0.491 RESID 32 (D): 0.806 -0.073 -0.889 0.609 -0.382 0.038 RESID 33 (K): -3.764 0.141 -0.104 0.141 0.974 -0.169 RESID 34 (E): -0.241 0.141 1.340 -1.138 0.912 0.582 RESID 35 (G): -0.698 ----- -0.386 0.152 ----- 0.507 RESID 36 (I): -1.244 0.131 -0.507 -0.233 2.716 -1.483 RESID 37 (P): ----- 0.055 0.568 -0.201 0.936 ----- RESID 38 (P): ----- -0.122 0.266 0.420 1.010 ----- RESID 39 (D): -2.889 0.104 -0.904 -1.097 -0.140 -0.222 RESID 40 (Q): -1.772 -0.253 -0.488 -0.470 -0.956 -0.166 RESID 41 (Q): -1.277 -0.029 0.894 -0.297 1.979 0.134 RESID 42 (R): 0.509 -0.090 -0.141 0.241 -2.160 0.415 RESID 43 (L): 1.182 ----- -0.208 -0.499 0.655 0.206 RESID 44 (I): 1.988 0.202 1.403 -2.067 -0.352 0.432 RESID 45 (F): -2.176 0.055 -0.708 -0.436 1.057 0.515 RESID 46 (A): 9.701 -0.812 0.154 2.084 -0.708 0.578 RESID 47 (G): -4.330 ----- -0.070 -0.603 ----- 0.263 RESID 48 (K): 1.901 0.042 -0.597 -0.344 -0.207 0.158 RESID 49 (Q): -0.271 0.093 -0.164 -0.546 -0.096 0.004 RESID 50 (L): 0.043 -0.038 0.819 0.544 0.723 -0.175 RESID 51 (E): -0.862 -0.009 -1.191 0.428 0.788 0.148 RESID 52 (D): -2.640 -0.186 -0.121 0.366 -0.074 -0.638 RESID 53 (G): 0.299 ----- 0.152 0.390 ----- 1.032 RESID 54 (R): -1.633 0.035 -0.180 -0.470 0.042 0.074 RESID 55 (T): -4.316 0.585 0.361 -1.511 2.187 0.179 RESID 56 (L): -3.445 0.093 1.799 -0.023 -1.041 0.060 RESID 57 (S): -0.660 0.256 1.545 -0.716 -0.056 0.511 RESID 58 (D): 3.564 -0.095 0.620 1.118 -0.324 0.288 RESID 59 (Y): -0.713 0.094 -0.488 0.481 1.554 -0.023 RESID 60 (N): 1.366 -0.002 -0.127 -0.023 0.739 0.300 RESID 61 (I): -1.563 -0.508 -1.308 0.329 -0.247 -0.451 RESID 62 (Q): -2.256 -0.076 -0.188 -0.572 1.126 -0.424 RESID 63 (K): -0.108 0.122 -0.738 -0.165 0.707 -0.114 RESID 64 (E): -3.617 -0.153 -0.144 -0.076 -1.469 0.535 RESID 65 (S): -0.585 0.145 -1.949 1.119 0.938 0.173 RESID 66 (T): -4.745 0.517 -0.512 -0.339 0.718 0.243 RESID 67 (L): -1.508 0.252 0.199 -0.307 0.713 0.383 RESID 68 (H): -2.492 -0.434 -0.739 1.157 -2.887 0.572 RESID 69 (L): -1.408 0.113 1.346 0.413 -1.392 0.319 RESID 70 (V): 4.805 -0.104 0.245 0.991 -0.923 1.289 RESID 71 (L): 1.095 0.260 0.819 -0.534 0.868 -0.016 RESID 72 (R): -0.090 -0.415 1.083 -0.050 -0.506 -0.158 DATA CS_STAT_INFO N RMS: 2.742 ppm Count: 68 Average Difference: 0.596 +/- 2.696 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 74 Average Difference: -0.058 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 71 Average Difference: -0.135 +/- 0.840 ppm DATA CS_STAT_INFO CA RMS: 0.824 ppm Count: 71 Average Difference: 0.056 +/- 0.828 ppm DATA CS_STAT_INFO CB RMS: 1.065 ppm Count: 67 Average Difference: -0.117 +/- 1.066 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 68 Average Difference: -0.134 +/- 0.506 ppm ############################################################################ For conformer 69: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 125.784 -2.564 RESID 2 (Q): HA 5.249 5.249 4.867 0.382 RESID 2 (Q): C 175.920 175.920 174.975 0.945 RESID 2 (Q): CA 55.080 55.080 54.901 0.179 RESID 2 (Q): CB 30.760 30.760 30.432 0.328 RESID 2 (Q): H 8.900 8.900 8.373 0.527 RESID 3 (I): N 115.340 115.340 115.635 -0.295 RESID 3 (I): HA 4.213 4.213 4.564 -0.351 RESID 3 (I): C 172.450 172.450 173.829 -1.379 RESID 3 (I): CA 59.570 59.570 59.225 0.345 RESID 3 (I): CB 42.210 42.210 41.133 1.077 RESID 3 (I): H 8.320 8.320 8.215 0.105 RESID 4 (F): N 118.110 118.110 121.610 -3.500 RESID 4 (F): HA 5.630 5.630 5.129 0.501 RESID 4 (F): C 175.320 175.320 174.915 0.405 RESID 4 (F): CA 55.210 55.210 56.186 -0.976 RESID 4 (F): CB 41.480 41.480 41.478 0.002 RESID 4 (F): H 8.610 8.610 8.368 0.242 RESID 5 (V): N 121.000 121.000 123.423 -2.423 RESID 5 (V): HA 4.725 4.725 4.958 -0.233 RESID 5 (V): C 174.870 174.870 175.127 -0.257 RESID 5 (V): CA 60.620 60.620 60.848 -0.228 RESID 5 (V): CB 34.230 34.230 33.382 0.848 RESID 5 (V): H 9.300 9.300 9.250 0.050 RESID 6 (K): N 127.520 127.520 127.099 0.421 RESID 6 (K): HA 5.367 5.367 5.124 0.243 RESID 6 (K): C 177.140 177.140 175.893 1.247 RESID 6 (K): CA 54.520 54.520 54.779 -0.259 RESID 6 (K): CB 35.050 35.050 36.028 -0.978 RESID 6 (K): H 8.820 8.820 8.889 -0.069 RESID 7 (T): N 115.400 115.400 116.313 -0.913 RESID 7 (T): HA 4.970 4.970 5.064 -0.094 RESID 7 (T): C 176.910 176.910 176.632 0.278 RESID 7 (T): CA 60.470 60.470 60.402 0.068 RESID 7 (T): CB 70.630 70.630 71.056 -0.426 RESID 7 (T): H 8.730 8.730 8.225 0.505 RESID 8 (L): N 121.330 121.330 127.510 -6.180 RESID 8 (L): HA 4.310 4.310 4.037 0.273 RESID 8 (L): C 178.800 178.800 177.500 1.300 RESID 8 (L): CA 57.580 57.580 57.847 -0.267 RESID 8 (L): CB 41.970 41.970 42.097 -0.127 RESID 8 (L): H 9.100 9.100 9.274 -0.174 RESID 9 (T): N 105.590 105.590 107.362 -1.772 RESID 9 (T): HA 4.428 4.428 4.368 0.060 RESID 9 (T): C 175.520 175.520 175.477 0.043 RESID 9 (T): CA 61.400 61.400 61.392 0.008 RESID 9 (T): CB 69.140 69.140 68.742 0.398 RESID 9 (T): H 7.630 7.630 7.706 -0.076 RESID 10 (G): N 108.890 108.890 110.608 -1.718 RESID 10 (G): C 174.070 174.070 173.811 0.259 RESID 10 (G): CA 45.460 45.460 44.734 0.726 RESID 10 (G): H 7.810 7.810 7.890 -0.080 RESID 11 (K): N 121.600 121.600 123.078 -1.478 RESID 11 (K): HA 4.361 4.361 4.496 -0.135 RESID 11 (K): C 175.940 175.940 175.539 0.401 RESID 11 (K): CA 56.280 56.280 55.465 0.815 RESID 11 (K): CB 33.200 33.200 33.452 -0.252 RESID 11 (K): H 7.280 7.280 7.656 -0.376 RESID 12 (T): N 120.440 120.440 121.476 -1.036 RESID 12 (T): HA 5.046 5.046 4.635 0.411 RESID 12 (T): C 174.320 174.320 174.509 -0.189 RESID 12 (T): CA 62.390 62.390 63.638 -1.248 RESID 12 (T): CB 69.910 69.910 69.431 0.478 RESID 12 (T): H 8.650 8.650 8.551 0.099 RESID 13 (I): N 127.110 127.110 128.170 -1.060 RESID 13 (I): HA 4.544 4.544 4.364 0.180 RESID 13 (I): C 175.220 175.220 174.539 0.681 RESID 13 (I): CA 59.980 59.980 60.794 -0.814 RESID 13 (I): CB 40.950 40.950 40.108 0.842 RESID 13 (I): H 9.450 9.450 8.985 0.465 RESID 14 (T): N 121.520 121.520 123.943 -2.423 RESID 14 (T): HA 4.964 4.964 4.679 0.285 RESID 14 (T): C 173.790 173.790 173.809 -0.019 RESID 14 (T): CA 61.940 61.940 62.183 -0.243 RESID 14 (T): CB 69.650 69.650 69.900 -0.250 RESID 14 (T): H 8.710 8.710 8.393 0.317 RESID 15 (L): N 124.800 124.800 125.234 -0.434 RESID 15 (L): HA 4.780 4.780 4.688 0.092 RESID 15 (L): C 174.670 174.670 175.182 -0.512 RESID 15 (L): CA 52.830 52.830 53.558 -0.728 RESID 15 (L): CB 47.070 47.070 45.404 1.666 RESID 15 (L): H 8.710 8.710 8.726 -0.016 RESID 16 (E): N 122.160 122.160 123.221 -1.061 RESID 16 (E): HA 4.917 4.917 4.427 0.490 RESID 16 (E): C 175.860 175.860 175.222 0.638 RESID 16 (E): CA 54.820 54.820 54.981 -0.161 RESID 16 (E): CB 29.450 29.450 29.225 0.225 RESID 16 (E): H 8.140 8.140 8.531 -0.391 RESID 17 (V): N 117.210 117.210 121.973 -4.763 RESID 17 (V): HA 4.714 4.714 4.839 -0.125 RESID 17 (V): C 174.160 174.160 174.991 -0.831 RESID 17 (V): CA 58.430 58.430 59.272 -0.842 RESID 17 (V): CB 36.400 36.400 34.883 1.517 RESID 17 (V): H 8.900 8.900 7.872 1.028 RESID 18 (E): N 118.990 118.990 121.451 -2.461 RESID 18 (E): HA 5.079 5.079 4.748 0.331 RESID 18 (E): C 176.160 176.160 176.207 -0.047 RESID 18 (E): CA 52.720 52.720 53.353 -0.633 RESID 18 (E): CB 30.310 30.310 30.388 -0.078 RESID 18 (E): H 8.640 8.640 9.453 -0.813 RESID 19 (P): HA 4.141 4.141 4.300 -0.159 RESID 19 (P): C 175.310 175.310 177.761 -2.451 RESID 19 (P): CA 65.470 65.470 65.513 -0.043 RESID 19 (P): CB 31.950 31.950 32.100 -0.150 RESID 20 (S): N 103.400 103.400 109.966 -6.566 RESID 20 (S): HA 4.370 4.370 4.165 0.205 RESID 20 (S): C 174.660 174.660 174.235 0.425 RESID 20 (S): CA 57.400 57.400 59.354 -1.954 RESID 20 (S): CB 63.370 63.370 62.718 0.652 RESID 20 (S): H 7.040 7.040 8.099 -1.059 RESID 21 (D): N 123.480 123.480 123.402 0.078 RESID 21 (D): HA 4.695 4.695 4.679 0.016 RESID 21 (D): C 176.360 176.360 175.679 0.681 RESID 21 (D): CA 55.700 55.700 54.863 0.837 RESID 21 (D): CB 40.800 40.800 41.610 -0.810 RESID 21 (D): H 8.030 8.030 7.396 0.634 RESID 22 (T): N 108.800 108.800 114.254 -5.454 RESID 22 (T): HA 4.920 4.920 4.740 0.180 RESID 22 (T): C 176.750 176.750 175.874 0.876 RESID 22 (T): CA 59.690 59.690 61.326 -1.636 RESID 22 (T): CB 71.200 71.200 70.458 0.742 RESID 22 (T): H 7.900 7.900 8.338 -0.438 RESID 23 (I): N 121.190 121.190 123.368 -2.178 RESID 23 (I): HA 3.657 3.657 3.724 -0.067 RESID 23 (I): C 179.040 179.040 177.765 1.275 RESID 23 (I): CA 62.260 62.260 62.254 0.006 RESID 23 (I): CB 34.350 34.350 36.398 -2.048 RESID 23 (I): H 8.560 8.560 8.815 -0.255 RESID 24 (E): N 120.830 120.830 118.915 1.915 RESID 24 (E): HA 3.917 3.917 3.919 -0.002 RESID 24 (E): C 178.640 178.640 178.951 -0.311 RESID 24 (E): CA 60.220 60.220 59.265 0.955 RESID 24 (E): CB 28.280 28.280 28.741 -0.462 RESID 24 (E): H 9.760 9.760 8.580 1.180 RESID 25 (N): N 120.570 120.570 117.788 2.782 RESID 25 (N): HA 4.525 4.525 4.577 -0.052 RESID 25 (N): C 178.380 178.380 177.523 0.857 RESID 25 (N): CA 56.060 56.060 55.553 0.507 RESID 25 (N): CB 38.450 38.450 38.213 0.237 RESID 25 (N): H 7.920 7.920 7.765 0.155 RESID 26 (V): N 121.710 121.710 119.096 2.614 RESID 26 (V): HA 3.397 3.397 3.628 -0.231 RESID 26 (V): C 177.950 177.950 177.810 0.140 RESID 26 (V): CA 67.660 67.660 66.120 1.540 RESID 26 (V): CB 30.840 30.840 30.551 0.289 RESID 26 (V): H 8.070 8.070 7.680 0.390 RESID 27 (K): N 118.860 118.860 119.250 -0.390 RESID 27 (K): HA 4.580 4.580 4.322 0.258 RESID 27 (K): C 180.550 180.550 179.282 1.268 RESID 27 (K): CA 59.250 59.250 59.105 0.145 RESID 27 (K): CB 33.730 33.730 31.976 1.754 RESID 27 (K): H 8.560 8.560 7.810 0.750 RESID 28 (A): N 123.440 123.440 123.470 -0.030 RESID 28 (A): HA 4.160 4.160 4.074 0.086 RESID 28 (A): C 180.300 180.300 178.969 1.331 RESID 28 (A): CA 55.370 55.370 55.009 0.361 RESID 28 (A): CB 17.710 17.710 18.353 -0.643 RESID 28 (A): H 8.060 8.060 8.170 -0.110 RESID 29 (K): N 119.940 119.940 120.216 -0.276 RESID 29 (K): HA 4.207 4.207 4.164 0.043 RESID 29 (K): C 180.320 180.320 178.972 1.348 RESID 29 (K): CA 59.650 59.650 59.534 0.116 RESID 29 (K): CB 33.290 33.290 32.340 0.950 RESID 29 (K): H 7.850 7.850 7.671 0.179 RESID 30 (I): N 121.080 121.080 119.053 2.027 RESID 30 (I): HA 3.507 3.507 3.589 -0.082 RESID 30 (I): C 178.310 178.310 177.515 0.795 RESID 30 (I): CA 66.150 66.150 65.706 0.444 RESID 30 (I): CB 36.800 36.800 37.225 -0.425 RESID 30 (I): H 8.280 8.280 8.526 -0.246 RESID 31 (Q): N 123.490 123.490 118.689 4.801 RESID 31 (Q): HA 3.829 3.829 4.050 -0.221 RESID 31 (Q): C 178.890 178.890 178.429 0.461 RESID 31 (Q): CA 60.000 60.000 58.880 1.120 RESID 31 (Q): CB 27.720 27.720 28.331 -0.611 RESID 31 (Q): H 8.580 8.580 7.749 0.831 RESID 32 (D): N 119.360 119.360 119.180 0.180 RESID 32 (D): HA 4.354 4.354 4.520 -0.166 RESID 32 (D): C 177.250 177.250 177.630 -0.380 RESID 32 (D): CA 57.190 57.190 56.200 0.990 RESID 32 (D): CB 40.580 40.580 40.726 -0.146 RESID 32 (D): H 8.010 8.010 8.204 -0.194 RESID 33 (K): N 115.130 115.130 118.483 -3.353 RESID 33 (K): HA 4.337 4.337 4.432 -0.095 RESID 33 (K): C 177.870 177.870 177.753 0.117 RESID 33 (K): CA 58.050 58.050 57.538 0.512 RESID 33 (K): CB 34.170 34.170 33.958 0.212 RESID 33 (K): H 7.430 7.430 7.422 0.008 RESID 34 (E): N 113.870 113.870 115.921 -2.051 RESID 34 (E): HA 4.625 4.625 4.468 0.157 RESID 34 (E): C 177.840 177.840 177.153 0.687 RESID 34 (E): CA 55.170 55.170 56.115 -0.945 RESID 34 (E): CB 32.660 32.660 31.438 1.222 RESID 34 (E): H 8.740 8.740 8.090 0.650 RESID 35 (G): N 108.650 108.650 109.420 -0.770 RESID 35 (G): C 173.960 173.960 174.611 -0.651 RESID 35 (G): CA 46.080 46.080 46.023 0.057 RESID 35 (G): H 8.530 8.530 7.759 0.771 RESID 36 (I): N 119.880 119.880 121.084 -1.204 RESID 36 (I): HA 4.445 4.445 4.104 0.341 RESID 36 (I): C 173.590 173.590 174.311 -0.721 RESID 36 (I): CA 57.750 57.750 58.135 -0.385 RESID 36 (I): CB 40.580 40.580 36.612 3.968 RESID 36 (I): H 6.150 6.150 7.888 -1.738 RESID 37 (P): HA 4.634 4.634 4.722 -0.088 RESID 37 (P): C 176.940 176.940 176.512 0.428 RESID 37 (P): CA 61.660 61.660 61.519 0.141 RESID 37 (P): CB 31.850 31.850 31.700 0.150 RESID 38 (P): HA 4.117 4.117 4.209 -0.092 RESID 38 (P): C 178.320 178.320 177.847 0.473 RESID 38 (P): CA 66.260 66.260 65.507 0.753 RESID 38 (P): CB 32.890 32.890 32.136 0.754 RESID 39 (D): N 113.380 113.380 116.882 -3.502 RESID 39 (D): HA 4.430 4.430 4.402 0.028 RESID 39 (D): C 177.090 177.090 177.954 -0.864 RESID 39 (D): CA 55.640 55.640 56.758 -1.118 RESID 39 (D): CB 39.540 39.540 40.362 -0.822 RESID 39 (D): H 8.550 8.550 8.736 -0.186 RESID 40 (Q): N 116.780 116.780 117.542 -0.762 RESID 40 (Q): HA 4.464 4.464 4.571 -0.107 RESID 40 (Q): C 175.380 175.380 175.571 -0.191 RESID 40 (Q): CA 55.640 55.640 56.413 -0.773 RESID 40 (Q): CB 30.140 30.140 29.419 0.721 RESID 40 (Q): H 7.820 7.820 7.640 0.180 RESID 41 (Q): N 117.720 117.720 118.786 -1.066 RESID 41 (Q): HA 4.244 4.244 4.596 -0.352 RESID 41 (Q): C 176.300 176.300 174.824 1.476 RESID 41 (Q): CA 56.470 56.470 55.233 1.237 RESID 41 (Q): CB 31.650 31.650 31.176 0.474 RESID 41 (Q): H 7.480 7.480 7.274 0.206 RESID 42 (R): N 122.680 122.680 124.550 -1.870 RESID 42 (R): HA 4.500 4.500 4.691 -0.191 RESID 42 (R): C 174.050 174.050 174.743 -0.693 RESID 42 (R): CA 55.050 55.050 54.828 0.222 RESID 42 (R): CB 31.750 31.750 31.602 0.148 RESID 42 (R): H 8.530 8.530 8.242 0.288 RESID 43 (L): N 124.040 124.040 126.681 -2.641 RESID 43 (L): C 175.290 175.290 176.154 -0.864 RESID 43 (L): CA 52.980 52.980 54.269 -1.289 RESID 43 (L): CB 45.790 45.790 42.831 2.959 RESID 43 (L): H 8.820 8.820 8.759 0.061 RESID 44 (I): N 121.920 121.920 123.910 -1.990 RESID 44 (I): HA 4.992 4.992 4.953 0.039 RESID 44 (I): C 176.060 176.060 174.994 1.066 RESID 44 (I): CA 58.980 58.980 59.261 -0.281 RESID 44 (I): CB 41.420 41.420 39.169 2.252 RESID 44 (I): H 9.030 9.030 8.733 0.297 RESID 45 (F): N 125.390 125.390 127.425 -2.035 RESID 45 (F): HA 5.045 5.045 4.975 0.070 RESID 45 (F): C 174.470 174.470 174.175 0.295 RESID 45 (F): CA 57.020 57.020 56.292 0.728 RESID 45 (F): CB 43.760 43.760 43.468 0.292 RESID 45 (F): H 8.830 8.830 9.389 -0.559 RESID 46 (A): N 132.200 132.200 128.822 3.378 RESID 46 (A): HA 3.690 3.690 3.642 0.048 RESID 46 (A): C 177.290 177.290 177.745 -0.455 RESID 46 (A): CA 52.540 52.540 52.406 0.134 RESID 46 (A): CB 16.570 16.570 16.234 0.336 RESID 46 (A): H 8.810 8.810 8.456 0.354 RESID 47 (G): N 102.340 102.340 104.228 -1.888 RESID 47 (G): C 173.810 173.810 174.134 -0.324 RESID 47 (G): CA 45.350 45.350 44.848 0.502 RESID 47 (G): H 8.130 8.130 8.458 -0.328 RESID 48 (K): N 121.570 121.570 120.983 0.587 RESID 48 (K): HA 4.622 4.622 4.623 -0.001 RESID 48 (K): C 174.700 174.700 175.121 -0.421 RESID 48 (K): CA 54.550 54.550 54.725 -0.175 RESID 48 (K): CB 34.530 34.530 34.876 -0.346 RESID 48 (K): H 7.980 7.980 7.973 0.007 RESID 49 (Q): N 122.410 122.410 124.568 -2.158 RESID 49 (Q): HA 4.560 4.560 4.655 -0.095 RESID 49 (Q): C 175.670 175.670 175.889 -0.219 RESID 49 (Q): CA 55.740 55.740 56.406 -0.666 RESID 49 (Q): CB 29.000 29.000 29.433 -0.433 RESID 49 (Q): H 8.600 8.600 8.675 -0.075 RESID 50 (L): N 125.520 125.520 126.524 -1.004 RESID 50 (L): HA 4.090 4.090 4.245 -0.155 RESID 50 (L): C 176.660 176.660 176.365 0.295 RESID 50 (L): CA 54.240 54.240 54.543 -0.303 RESID 50 (L): CB 41.570 41.570 42.880 -1.310 RESID 50 (L): H 8.530 8.530 8.218 0.312 RESID 51 (E): N 122.940 122.940 120.119 2.821 RESID 51 (E): HA 4.488 4.488 4.526 -0.038 RESID 51 (E): C 175.870 175.870 176.217 -0.347 RESID 51 (E): CA 55.960 55.960 55.536 0.423 RESID 51 (E): CB 31.570 31.570 32.024 -0.454 RESID 51 (E): H 8.400 8.400 8.178 0.222 RESID 52 (D): N 120.030 120.030 126.935 -6.905 RESID 52 (D): HA 4.359 4.359 4.459 -0.100 RESID 52 (D): C 177.330 177.330 176.918 0.412 RESID 52 (D): CA 56.960 56.960 56.339 0.621 RESID 52 (D): CB 40.850 40.850 41.254 -0.404 RESID 52 (D): H 8.160 8.160 8.804 -0.644 RESID 53 (G): N 106.660 106.660 104.753 1.907 RESID 53 (G): C 174.870 174.870 174.154 0.716 RESID 53 (G): CA 45.170 45.170 44.503 0.667 RESID 53 (G): H 9.390 9.390 8.377 1.013 RESID 54 (R): N 119.050 119.050 120.695 -1.645 RESID 54 (R): HA 4.695 4.695 4.722 -0.027 RESID 54 (R): C 175.350 175.350 175.585 -0.235 RESID 54 (R): CA 54.390 54.390 54.566 -0.175 RESID 54 (R): CB 32.650 32.650 33.255 -0.605 RESID 54 (R): H 7.460 7.460 7.480 -0.020 RESID 55 (T): N 108.400 108.400 113.330 -4.930 RESID 55 (T): HA 5.240 5.240 5.017 0.223 RESID 55 (T): C 176.560 176.560 176.765 -0.205 RESID 55 (T): CA 59.690 59.690 60.286 -0.596 RESID 55 (T): CB 72.260 72.260 70.479 1.781 RESID 55 (T): H 8.730 8.730 8.461 0.269 RESID 56 (L): N 117.920 117.920 122.281 -4.361 RESID 56 (L): HA 4.060 4.060 3.880 0.180 RESID 56 (L): C 180.810 180.810 178.333 2.477 RESID 56 (L): CA 58.710 58.710 57.997 0.713 RESID 56 (L): CB 40.370 40.370 40.979 -0.609 RESID 56 (L): H 8.140 8.140 8.641 -0.501 RESID 57 (S): N 113.330 113.330 113.351 -0.021 RESID 57 (S): HA 4.370 4.370 4.188 0.182 RESID 57 (S): C 178.310 178.310 176.633 1.677 RESID 57 (S): CA 61.080 61.080 60.946 0.134 RESID 57 (S): CB 62.530 62.530 62.401 0.129 RESID 57 (S): H 8.470 8.470 8.077 0.393 RESID 58 (D): N 124.190 124.190 123.166 1.024 RESID 58 (D): HA 4.296 4.296 4.220 0.076 RESID 58 (D): C 177.400 177.400 176.890 0.510 RESID 58 (D): CA 57.180 57.180 56.315 0.865 RESID 58 (D): CB 40.100 40.100 40.396 -0.296 RESID 58 (D): H 7.930 7.930 7.904 0.026 RESID 59 (Y): N 115.510 115.510 115.084 0.426 RESID 59 (Y): HA 4.670 4.670 4.704 -0.034 RESID 59 (Y): C 174.700 174.700 175.260 -0.560 RESID 59 (Y): CA 58.250 58.250 57.546 0.704 RESID 59 (Y): CB 40.070 40.070 39.097 0.973 RESID 59 (Y): H 7.250 7.250 7.225 0.025 RESID 60 (N): N 115.900 115.900 117.109 -1.209 RESID 60 (N): HA 4.355 4.355 4.348 0.007 RESID 60 (N): C 174.340 174.340 174.517 -0.177 RESID 60 (N): CA 54.120 54.120 54.555 -0.435 RESID 60 (N): CB 37.410 37.410 37.909 -0.499 RESID 60 (N): H 8.150 8.150 7.710 0.440 RESID 61 (I): N 118.600 118.600 120.662 -2.062 RESID 61 (I): HA 3.393 3.393 3.783 -0.390 RESID 61 (I): C 174.610 174.610 175.020 -0.410 RESID 61 (I): CA 62.420 62.420 62.038 0.381 RESID 61 (I): CB 36.740 36.740 36.520 0.221 RESID 61 (I): H 7.250 7.250 7.792 -0.542 RESID 62 (Q): N 124.740 124.740 126.325 -1.585 RESID 62 (Q): HA 4.506 4.506 4.730 -0.224 RESID 62 (Q): C 175.970 175.970 175.633 0.337 RESID 62 (Q): CA 53.660 53.660 53.421 0.239 RESID 62 (Q): CB 31.650 31.650 31.455 0.195 RESID 62 (Q): H 7.610 7.610 7.814 -0.204 RESID 63 (K): N 120.300 120.300 119.687 0.613 RESID 63 (K): HA 4.001 4.001 4.008 -0.007 RESID 63 (K): C 175.810 175.810 176.470 -0.660 RESID 63 (K): CA 57.790 57.790 57.870 -0.080 RESID 63 (K): CB 32.650 32.650 31.874 0.776 RESID 63 (K): H 8.490 8.490 8.529 -0.039 RESID 64 (E): N 113.950 113.950 117.184 -3.234 RESID 64 (E): HA 3.465 3.465 4.093 -0.628 RESID 64 (E): C 175.250 175.250 175.389 -0.139 RESID 64 (E): CA 57.890 57.890 57.526 0.364 RESID 64 (E): CB 25.900 25.900 27.509 -1.609 RESID 64 (E): H 9.280 9.280 8.514 0.766 RESID 65 (S): N 114.730 114.730 114.846 -0.116 RESID 65 (S): HA 4.640 4.640 4.627 0.013 RESID 65 (S): C 172.160 172.160 174.513 -2.353 RESID 65 (S): CA 60.890 60.890 59.418 1.472 RESID 65 (S): CB 64.910 64.910 64.275 0.635 RESID 65 (S): H 7.670 7.670 7.643 0.027 RESID 66 (T): N 117.110 117.110 120.352 -3.242 RESID 66 (T): HA 5.270 5.270 5.141 0.129 RESID 66 (T): C 173.950 173.950 174.764 -0.814 RESID 66 (T): CA 62.340 62.340 62.601 -0.261 RESID 66 (T): CB 70.080 70.080 69.624 0.456 RESID 66 (T): H 8.730 8.730 8.538 0.192 RESID 67 (L): N 127.110 127.110 126.136 0.974 RESID 67 (L): HA 5.060 5.060 4.835 0.225 RESID 67 (L): C 175.770 175.770 175.744 0.026 RESID 67 (L): CA 53.900 53.900 53.876 0.025 RESID 67 (L): CB 44.260 44.260 45.430 -1.170 RESID 67 (L): H 9.410 9.410 8.859 0.551 RESID 68 (H): N 118.380 118.380 117.471 0.909 RESID 68 (H): HA 5.240 5.240 5.257 -0.017 RESID 68 (H): C 173.150 173.150 174.516 -1.366 RESID 68 (H): CA 55.000 55.000 55.279 -0.279 RESID 68 (H): CB 30.530 30.530 32.375 -1.845 RESID 68 (H): H 9.230 9.230 8.629 0.601 RESID 69 (L): N 124.460 124.460 124.662 -0.202 RESID 69 (L): HA 5.190 5.190 5.195 -0.005 RESID 69 (L): C 175.270 175.270 174.775 0.495 RESID 69 (L): CA 53.890 53.890 54.121 -0.231 RESID 69 (L): CB 44.380 44.380 44.076 0.304 RESID 69 (L): H 8.340 8.340 8.072 0.268 RESID 70 (V): N 126.940 126.940 127.212 -0.272 RESID 70 (V): HA 4.350 4.350 4.435 -0.085 RESID 70 (V): C 174.000 174.000 174.474 -0.474 RESID 70 (V): CA 60.800 60.800 60.819 -0.019 RESID 70 (V): CB 34.910 34.910 35.068 -0.158 RESID 70 (V): H 9.200 9.200 8.200 1.000 RESID 71 (L): N 123.130 123.130 122.992 0.138 RESID 71 (L): HA 5.060 5.060 5.382 -0.322 RESID 71 (L): C 177.830 177.830 176.855 0.975 RESID 71 (L): CA 53.940 53.940 53.300 0.640 RESID 71 (L): CB 42.850 42.850 44.062 -1.212 RESID 71 (L): H 8.120 8.120 8.272 -0.152 RESID 72 (R): N 123.490 123.490 121.492 1.998 RESID 72 (R): HA 4.301 4.301 4.616 -0.315 RESID 72 (R): C 175.350 175.350 175.085 0.265 RESID 72 (R): CA 55.610 55.610 55.718 -0.108 RESID 72 (R): CB 31.350 31.350 32.130 -0.780 RESID 72 (R): H 8.580 8.580 8.431 0.149 N HA C CA CB H RESID 3 (I): -0.295 -0.351 -1.379 0.345 1.077 0.105 RESID 4 (F): -3.500 0.501 0.405 -0.976 0.002 0.242 RESID 5 (V): -2.423 -0.233 -0.257 -0.228 0.848 0.050 RESID 6 (K): 0.421 0.243 1.247 -0.259 -0.978 -0.069 RESID 7 (T): -0.913 -0.094 0.278 0.068 -0.426 0.505 RESID 8 (L): -6.180 0.273 1.300 -0.267 -0.127 -0.174 RESID 9 (T): -1.772 0.060 0.043 0.008 0.398 -0.076 RESID 10 (G): -1.718 ----- 0.259 0.726 ----- -0.080 RESID 11 (K): -1.478 -0.135 0.401 0.815 -0.252 -0.376 RESID 12 (T): -1.036 0.411 -0.189 -1.248 0.478 0.099 RESID 13 (I): -1.060 0.180 0.681 -0.814 0.842 0.465 RESID 14 (T): -2.423 0.285 -0.019 -0.243 -0.250 0.317 RESID 15 (L): -0.434 0.092 -0.512 -0.728 1.666 -0.016 RESID 16 (E): -1.061 0.490 0.638 -0.161 0.225 -0.391 RESID 17 (V): -4.763 -0.125 -0.831 -0.842 1.517 1.028 RESID 18 (E): -2.461 0.331 -0.047 -0.633 -0.078 -0.813 RESID 19 (P): ----- -0.159 -2.451 -0.043 -0.150 ----- RESID 20 (S): -6.566 0.205 0.425 -1.954 0.652 -1.059 RESID 21 (D): 0.078 0.016 0.681 0.837 -0.810 0.634 RESID 22 (T): -5.454 0.180 0.876 -1.636 0.742 -0.438 RESID 23 (I): -2.178 -0.067 1.275 0.006 -2.048 -0.255 RESID 24 (E): 1.915 -0.002 -0.311 0.955 -0.462 1.180 RESID 25 (N): 2.782 -0.052 0.857 0.507 0.237 0.155 RESID 26 (V): 2.614 -0.231 0.140 1.540 0.289 0.390 RESID 27 (K): -0.390 0.258 1.268 0.145 1.754 0.750 RESID 28 (A): -0.030 0.086 1.331 0.361 -0.643 -0.110 RESID 29 (K): -0.276 0.043 1.348 0.116 0.950 0.179 RESID 30 (I): 2.027 -0.082 0.795 0.444 -0.425 -0.246 RESID 31 (Q): 4.801 -0.221 0.461 1.120 -0.611 0.831 RESID 32 (D): 0.180 -0.166 -0.380 0.990 -0.146 -0.194 RESID 33 (K): -3.353 -0.095 0.117 0.512 0.212 0.008 RESID 34 (E): -2.051 0.157 0.687 -0.945 1.222 0.650 RESID 35 (G): -0.770 ----- -0.651 0.057 ----- 0.771 RESID 36 (I): -1.204 0.341 -0.721 -0.385 3.968 -1.738 RESID 37 (P): ----- -0.088 0.428 0.141 0.150 ----- RESID 38 (P): ----- -0.092 0.473 0.753 0.754 ----- RESID 39 (D): -3.502 0.028 -0.864 -1.118 -0.822 -0.186 RESID 40 (Q): -0.762 -0.107 -0.191 -0.773 0.721 0.180 RESID 41 (Q): -1.066 -0.352 1.476 1.237 0.474 0.206 RESID 42 (R): -1.870 -0.191 -0.693 0.222 0.148 0.288 RESID 43 (L): -2.641 ----- -0.864 -1.289 2.959 0.061 RESID 44 (I): -1.990 0.039 1.066 -0.281 2.252 0.297 RESID 45 (F): -2.035 0.070 0.295 0.728 0.292 -0.559 RESID 46 (A): 3.378 0.048 -0.455 0.134 0.336 0.354 RESID 47 (G): -1.888 ----- -0.324 0.502 ----- -0.328 RESID 48 (K): 0.587 -0.001 -0.421 -0.175 -0.346 0.007 RESID 49 (Q): -2.158 -0.095 -0.219 -0.666 -0.433 -0.075 RESID 50 (L): -1.004 -0.155 0.295 -0.303 -1.310 0.312 RESID 51 (E): 2.821 -0.038 -0.347 0.423 -0.454 0.222 RESID 52 (D): -6.905 -0.100 0.412 0.621 -0.404 -0.644 RESID 53 (G): 1.907 ----- 0.716 0.667 ----- 1.013 RESID 54 (R): -1.645 -0.027 -0.235 -0.175 -0.605 -0.020 RESID 55 (T): -4.930 0.223 -0.205 -0.596 1.781 0.269 RESID 56 (L): -4.361 0.180 2.477 0.713 -0.609 -0.501 RESID 57 (S): -0.021 0.182 1.677 0.134 0.129 0.393 RESID 58 (D): 1.024 0.076 0.510 0.865 -0.296 0.026 RESID 59 (Y): 0.426 -0.034 -0.560 0.704 0.973 0.025 RESID 60 (N): -1.209 0.007 -0.177 -0.435 -0.499 0.440 RESID 61 (I): -2.062 -0.390 -0.410 0.381 0.221 -0.542 RESID 62 (Q): -1.585 -0.224 0.337 0.239 0.195 -0.204 RESID 63 (K): 0.613 -0.007 -0.660 -0.080 0.776 -0.039 RESID 64 (E): -3.234 -0.628 -0.139 0.364 -1.609 0.766 RESID 65 (S): -0.116 0.013 -2.353 1.472 0.635 0.027 RESID 66 (T): -3.242 0.129 -0.814 -0.261 0.456 0.192 RESID 67 (L): 0.974 0.225 0.026 0.025 -1.170 0.551 RESID 68 (H): 0.909 -0.017 -1.366 -0.279 -1.845 0.601 RESID 69 (L): -0.202 -0.005 0.495 -0.231 0.304 0.268 RESID 70 (V): -0.272 -0.085 -0.474 -0.019 -0.158 1.000 RESID 71 (L): 0.138 -0.322 0.975 0.640 -1.212 -0.152 RESID 72 (R): 1.998 -0.315 0.265 -0.108 -0.780 0.149 DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 68 Average Difference: 1.110 +/- 2.328 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 74 Average Difference: -0.033 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 71 Average Difference: -0.125 +/- 0.862 ppm DATA CS_STAT_INFO CA RMS: 0.699 ppm Count: 71 Average Difference: -0.036 +/- 0.703 ppm DATA CS_STAT_INFO CB RMS: 1.040 ppm Count: 67 Average Difference: -0.164 +/- 1.035 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 68 Average Difference: -0.107 +/- 0.501 ppm ############################################################################ For conformer 70: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.605 0.615 RESID 2 (Q): HA 5.249 5.249 4.889 0.360 RESID 2 (Q): C 175.920 175.920 174.964 0.956 RESID 2 (Q): CA 55.080 55.080 55.258 -0.178 RESID 2 (Q): CB 30.760 30.760 29.482 1.278 RESID 2 (Q): H 8.900 8.900 8.225 0.675 RESID 3 (I): N 115.340 115.340 117.038 -1.698 RESID 3 (I): HA 4.213 4.213 4.241 -0.028 RESID 3 (I): C 172.450 172.450 173.360 -0.910 RESID 3 (I): CA 59.570 59.570 59.659 -0.089 RESID 3 (I): CB 42.210 42.210 41.840 0.370 RESID 3 (I): H 8.320 8.320 7.975 0.345 RESID 4 (F): N 118.110 118.110 118.970 -0.860 RESID 4 (F): HA 5.630 5.630 5.354 0.276 RESID 4 (F): C 175.320 175.320 175.374 -0.054 RESID 4 (F): CA 55.210 55.210 55.276 -0.066 RESID 4 (F): CB 41.480 41.480 40.965 0.515 RESID 4 (F): H 8.610 8.610 8.320 0.290 RESID 5 (V): N 121.000 121.000 122.363 -1.363 RESID 5 (V): HA 4.725 4.725 4.454 0.271 RESID 5 (V): C 174.870 174.870 175.235 -0.365 RESID 5 (V): CA 60.620 60.620 62.210 -1.590 RESID 5 (V): CB 34.230 34.230 32.666 1.564 RESID 5 (V): H 9.300 9.300 8.771 0.529 RESID 6 (K): N 127.520 127.520 127.329 0.191 RESID 6 (K): HA 5.367 5.367 5.211 0.156 RESID 6 (K): C 177.140 177.140 176.541 0.599 RESID 6 (K): CA 54.520 54.520 54.669 -0.149 RESID 6 (K): CB 35.050 35.050 36.098 -1.048 RESID 6 (K): H 8.820 8.820 8.911 -0.091 RESID 7 (T): N 115.400 115.400 117.642 -2.242 RESID 7 (T): HA 4.970 4.970 4.702 0.268 RESID 7 (T): C 176.910 176.910 176.174 0.736 RESID 7 (T): CA 60.470 60.470 60.514 -0.044 RESID 7 (T): CB 70.630 70.630 70.471 0.159 RESID 7 (T): H 8.730 8.730 8.276 0.454 RESID 8 (L): N 121.330 121.330 122.160 -0.830 RESID 8 (L): HA 4.310 4.310 4.304 0.006 RESID 8 (L): C 178.800 178.800 177.962 0.838 RESID 8 (L): CA 57.580 57.580 57.585 -0.005 RESID 8 (L): CB 41.970 41.970 41.819 0.151 RESID 8 (L): H 9.100 9.100 8.989 0.111 RESID 9 (T): N 105.590 105.590 107.305 -1.715 RESID 9 (T): HA 4.428 4.428 4.289 0.139 RESID 9 (T): C 175.520 175.520 175.412 0.108 RESID 9 (T): CA 61.400 61.400 62.054 -0.654 RESID 9 (T): CB 69.140 69.140 68.966 0.173 RESID 9 (T): H 7.630 7.630 7.809 -0.179 RESID 10 (G): N 108.890 108.890 110.842 -1.952 RESID 10 (G): C 174.070 174.070 173.945 0.125 RESID 10 (G): CA 45.460 45.460 44.708 0.752 RESID 10 (G): H 7.810 7.810 7.608 0.202 RESID 11 (K): N 121.600 121.600 121.127 0.473 RESID 11 (K): HA 4.361 4.361 4.417 -0.056 RESID 11 (K): C 175.940 175.940 175.328 0.612 RESID 11 (K): CA 56.280 56.280 56.780 -0.500 RESID 11 (K): CB 33.200 33.200 33.425 -0.225 RESID 11 (K): H 7.280 7.280 7.691 -0.411 RESID 12 (T): N 120.440 120.440 117.489 2.951 RESID 12 (T): HA 5.046 5.046 5.143 -0.097 RESID 12 (T): C 174.320 174.320 174.145 0.175 RESID 12 (T): CA 62.390 62.390 61.299 1.091 RESID 12 (T): CB 69.910 69.910 70.670 -0.760 RESID 12 (T): H 8.650 8.650 8.243 0.407 RESID 13 (I): N 127.110 127.110 124.075 3.035 RESID 13 (I): HA 4.544 4.544 4.510 0.034 RESID 13 (I): C 175.220 175.220 174.011 1.209 RESID 13 (I): CA 59.980 59.980 60.770 -0.790 RESID 13 (I): CB 40.950 40.950 41.943 -0.993 RESID 13 (I): H 9.450 9.450 8.618 0.832 RESID 14 (T): N 121.520 121.520 123.491 -1.971 RESID 14 (T): HA 4.964 4.964 4.835 0.129 RESID 14 (T): C 173.790 173.790 174.243 -0.453 RESID 14 (T): CA 61.940 61.940 61.984 -0.044 RESID 14 (T): CB 69.650 69.650 69.221 0.429 RESID 14 (T): H 8.710 8.710 8.406 0.304 RESID 15 (L): N 124.800 124.800 127.993 -3.193 RESID 15 (L): HA 4.780 4.780 4.712 0.068 RESID 15 (L): C 174.670 174.670 175.396 -0.726 RESID 15 (L): CA 52.830 52.830 53.747 -0.917 RESID 15 (L): CB 47.070 47.070 44.278 2.792 RESID 15 (L): H 8.710 8.710 8.591 0.119 RESID 16 (E): N 122.160 122.160 123.123 -0.963 RESID 16 (E): HA 4.917 4.917 4.450 0.467 RESID 16 (E): C 175.860 175.860 175.791 0.069 RESID 16 (E): CA 54.820 54.820 55.634 -0.814 RESID 16 (E): CB 29.450 29.450 30.100 -0.650 RESID 16 (E): H 8.140 8.140 8.703 -0.563 RESID 17 (V): N 117.210 117.210 121.288 -4.078 RESID 17 (V): HA 4.714 4.714 4.900 -0.186 RESID 17 (V): C 174.160 174.160 174.946 -0.786 RESID 17 (V): CA 58.430 58.430 59.309 -0.879 RESID 17 (V): CB 36.400 36.400 35.723 0.677 RESID 17 (V): H 8.900 8.900 8.058 0.842 RESID 18 (E): N 118.990 118.990 119.254 -0.264 RESID 18 (E): HA 5.079 5.079 4.913 0.166 RESID 18 (E): C 176.160 176.160 175.071 1.089 RESID 18 (E): CA 52.720 52.720 53.073 -0.353 RESID 18 (E): CB 30.310 30.310 32.725 -2.415 RESID 18 (E): H 8.640 8.640 9.335 -0.695 RESID 19 (P): HA 4.141 4.141 4.155 -0.014 RESID 19 (P): C 175.310 175.310 178.393 -3.083 RESID 19 (P): CA 65.470 65.470 66.009 -0.539 RESID 19 (P): CB 31.950 31.950 31.956 -0.006 RESID 20 (S): N 103.400 103.400 110.416 -7.016 RESID 20 (S): HA 4.370 4.370 4.219 0.151 RESID 20 (S): C 174.660 174.660 174.704 -0.044 RESID 20 (S): CA 57.400 57.400 59.506 -2.106 RESID 20 (S): CB 63.370 63.370 63.039 0.331 RESID 20 (S): H 7.040 7.040 8.446 -1.406 RESID 21 (D): N 123.480 123.480 124.320 -0.840 RESID 21 (D): HA 4.695 4.695 4.497 0.198 RESID 21 (D): C 176.360 176.360 176.491 -0.131 RESID 21 (D): CA 55.700 55.700 55.816 -0.116 RESID 21 (D): CB 40.800 40.800 41.505 -0.705 RESID 21 (D): H 8.030 8.030 7.837 0.193 RESID 22 (T): N 108.800 108.800 112.803 -4.003 RESID 22 (T): HA 4.920 4.920 4.417 0.503 RESID 22 (T): C 176.750 176.750 176.180 0.570 RESID 22 (T): CA 59.690 59.690 62.169 -2.479 RESID 22 (T): CB 71.200 71.200 70.217 0.983 RESID 22 (T): H 7.900 7.900 8.290 -0.390 RESID 23 (I): N 121.190 121.190 122.615 -1.425 RESID 23 (I): HA 3.657 3.657 3.775 -0.118 RESID 23 (I): C 179.040 179.040 177.994 1.046 RESID 23 (I): CA 62.260 62.260 63.140 -0.880 RESID 23 (I): CB 34.350 34.350 36.612 -2.262 RESID 23 (I): H 8.560 8.560 9.095 -0.535 RESID 24 (E): N 120.830 120.830 120.013 0.817 RESID 24 (E): HA 3.917 3.917 4.012 -0.095 RESID 24 (E): C 178.640 178.640 178.686 -0.046 RESID 24 (E): CA 60.220 60.220 59.234 0.986 RESID 24 (E): CB 28.280 28.280 29.077 -0.797 RESID 24 (E): H 9.760 9.760 8.346 1.414 RESID 25 (N): N 120.570 120.570 117.546 3.024 RESID 25 (N): HA 4.525 4.525 4.499 0.026 RESID 25 (N): C 178.380 178.380 177.841 0.539 RESID 25 (N): CA 56.060 56.060 56.432 -0.372 RESID 25 (N): CB 38.450 38.450 38.522 -0.072 RESID 25 (N): H 7.920 7.920 7.949 -0.029 RESID 26 (V): N 121.710 121.710 118.645 3.065 RESID 26 (V): HA 3.397 3.397 3.663 -0.266 RESID 26 (V): C 177.950 177.950 177.467 0.483 RESID 26 (V): CA 67.660 67.660 65.753 1.907 RESID 26 (V): CB 30.840 30.840 30.709 0.131 RESID 26 (V): H 8.070 8.070 7.612 0.458 RESID 27 (K): N 118.860 118.860 121.225 -2.365 RESID 27 (K): HA 4.580 4.580 4.218 0.362 RESID 27 (K): C 180.550 180.550 179.220 1.330 RESID 27 (K): CA 59.250 59.250 59.719 -0.469 RESID 27 (K): CB 33.730 33.730 32.091 1.639 RESID 27 (K): H 8.560 8.560 7.793 0.767 RESID 28 (A): N 123.440 123.440 120.827 2.613 RESID 28 (A): HA 4.160 4.160 4.274 -0.114 RESID 28 (A): C 180.300 180.300 179.691 0.609 RESID 28 (A): CA 55.370 55.370 55.022 0.348 RESID 28 (A): CB 17.710 17.710 18.409 -0.699 RESID 28 (A): H 8.060 8.060 8.461 -0.401 RESID 29 (K): N 119.940 119.940 119.439 0.501 RESID 29 (K): HA 4.207 4.207 4.089 0.118 RESID 29 (K): C 180.320 180.320 179.147 1.173 RESID 29 (K): CA 59.650 59.650 59.024 0.626 RESID 29 (K): CB 33.290 33.290 32.396 0.894 RESID 29 (K): H 7.850 7.850 7.301 0.549 RESID 30 (I): N 121.080 121.080 121.512 -0.432 RESID 30 (I): HA 3.507 3.507 3.552 -0.045 RESID 30 (I): C 178.310 178.310 177.361 0.949 RESID 30 (I): CA 66.150 66.150 65.754 0.396 RESID 30 (I): CB 36.800 36.800 37.677 -0.877 RESID 30 (I): H 8.280 8.280 8.664 -0.384 RESID 31 (Q): N 123.490 123.490 119.350 4.140 RESID 31 (Q): HA 3.829 3.829 4.042 -0.213 RESID 31 (Q): C 178.890 178.890 177.929 0.961 RESID 31 (Q): CA 60.000 60.000 59.180 0.820 RESID 31 (Q): CB 27.720 27.720 28.598 -0.878 RESID 31 (Q): H 8.580 8.580 8.581 -0.001 RESID 32 (D): N 119.360 119.360 119.339 0.021 RESID 32 (D): HA 4.354 4.354 4.421 -0.067 RESID 32 (D): C 177.250 177.250 177.876 -0.626 RESID 32 (D): CA 57.190 57.190 56.651 0.539 RESID 32 (D): CB 40.580 40.580 40.898 -0.318 RESID 32 (D): H 8.010 8.010 7.627 0.383 RESID 33 (K): N 115.130 115.130 119.327 -4.197 RESID 33 (K): HA 4.337 4.337 4.240 0.097 RESID 33 (K): C 177.870 177.870 177.850 0.020 RESID 33 (K): CA 58.050 58.050 57.710 0.340 RESID 33 (K): CB 34.170 34.170 33.425 0.745 RESID 33 (K): H 7.430 7.430 7.715 -0.285 RESID 34 (E): N 113.870 113.870 115.682 -1.812 RESID 34 (E): HA 4.625 4.625 4.455 0.170 RESID 34 (E): C 177.840 177.840 176.921 0.919 RESID 34 (E): CA 55.170 55.170 55.998 -0.828 RESID 34 (E): CB 32.660 32.660 32.534 0.126 RESID 34 (E): H 8.740 8.740 8.043 0.697 RESID 35 (G): N 108.650 108.650 108.390 0.260 RESID 35 (G): C 173.960 173.960 174.488 -0.528 RESID 35 (G): CA 46.080 46.080 45.134 0.946 RESID 35 (G): H 8.530 8.530 7.872 0.658 RESID 36 (I): N 119.880 119.880 120.330 -0.450 RESID 36 (I): HA 4.445 4.445 4.392 0.053 RESID 36 (I): C 173.590 173.590 174.292 -0.702 RESID 36 (I): CA 57.750 57.750 57.850 -0.100 RESID 36 (I): CB 40.580 40.580 36.963 3.617 RESID 36 (I): H 6.150 6.150 7.791 -1.641 RESID 37 (P): HA 4.634 4.634 4.628 0.006 RESID 37 (P): C 176.940 176.940 176.496 0.444 RESID 37 (P): CA 61.660 61.660 61.794 -0.134 RESID 37 (P): CB 31.850 31.850 31.014 0.836 RESID 38 (P): HA 4.117 4.117 4.142 -0.025 RESID 38 (P): C 178.320 178.320 177.926 0.394 RESID 38 (P): CA 66.260 66.260 65.478 0.782 RESID 38 (P): CB 32.890 32.890 31.728 1.162 RESID 39 (D): N 113.380 113.380 116.612 -3.232 RESID 39 (D): HA 4.430 4.430 4.360 0.070 RESID 39 (D): C 177.090 177.090 178.523 -1.433 RESID 39 (D): CA 55.640 55.640 56.894 -1.254 RESID 39 (D): CB 39.540 39.540 40.086 -0.546 RESID 39 (D): H 8.550 8.550 8.791 -0.241 RESID 40 (Q): N 116.780 116.780 116.456 0.324 RESID 40 (Q): HA 4.464 4.464 4.612 -0.148 RESID 40 (Q): C 175.380 175.380 175.380 0.000 RESID 40 (Q): CA 55.640 55.640 55.742 -0.103 RESID 40 (Q): CB 30.140 30.140 30.351 -0.211 RESID 40 (Q): H 7.820 7.820 8.096 -0.276 RESID 41 (Q): N 117.720 117.720 119.935 -2.215 RESID 41 (Q): HA 4.244 4.244 4.546 -0.302 RESID 41 (Q): C 176.300 176.300 174.863 1.437 RESID 41 (Q): CA 56.470 56.470 55.988 0.482 RESID 41 (Q): CB 31.650 31.650 30.025 1.625 RESID 41 (Q): H 7.480 7.480 7.688 -0.208 RESID 42 (R): N 122.680 122.680 124.180 -1.500 RESID 42 (R): HA 4.500 4.500 4.678 -0.178 RESID 42 (R): C 174.050 174.050 173.895 0.155 RESID 42 (R): CA 55.050 55.050 54.749 0.301 RESID 42 (R): CB 31.750 31.750 33.504 -1.754 RESID 42 (R): H 8.530 8.530 8.605 -0.075 RESID 43 (L): N 124.040 124.040 125.313 -1.273 RESID 43 (L): C 175.290 175.290 174.570 0.720 RESID 43 (L): CA 52.980 52.980 54.255 -1.275 RESID 43 (L): CB 45.790 45.790 45.753 0.037 RESID 43 (L): H 8.820 8.820 8.665 0.155 RESID 44 (I): N 121.920 121.920 124.464 -2.544 RESID 44 (I): HA 4.992 4.992 5.249 -0.257 RESID 44 (I): C 176.060 176.060 174.081 1.979 RESID 44 (I): CA 58.980 58.980 59.726 -0.746 RESID 44 (I): CB 41.420 41.420 42.225 -0.805 RESID 44 (I): H 9.030 9.030 8.819 0.211 RESID 45 (F): N 125.390 125.390 126.864 -1.474 RESID 45 (F): HA 5.045 5.045 4.998 0.047 RESID 45 (F): C 174.470 174.470 174.781 -0.311 RESID 45 (F): CA 57.020 57.020 56.281 0.739 RESID 45 (F): CB 43.760 43.760 42.630 1.129 RESID 45 (F): H 8.830 8.830 8.837 -0.007 RESID 46 (A): N 132.200 132.200 128.815 3.385 RESID 46 (A): HA 3.690 3.690 3.610 0.080 RESID 46 (A): C 177.290 177.290 177.744 -0.454 RESID 46 (A): CA 52.540 52.540 52.649 -0.109 RESID 46 (A): CB 16.570 16.570 16.652 -0.082 RESID 46 (A): H 8.810 8.810 8.575 0.235 RESID 47 (G): N 102.340 102.340 103.882 -1.542 RESID 47 (G): C 173.810 173.810 174.264 -0.454 RESID 47 (G): CA 45.350 45.350 44.750 0.600 RESID 47 (G): H 8.130 8.130 8.362 -0.232 RESID 48 (K): N 121.570 121.570 122.714 -1.144 RESID 48 (K): HA 4.622 4.622 4.496 0.126 RESID 48 (K): C 174.700 174.700 175.053 -0.353 RESID 48 (K): CA 54.550 54.550 54.842 -0.292 RESID 48 (K): CB 34.530 34.530 34.127 0.403 RESID 48 (K): H 7.980 7.980 7.770 0.210 RESID 49 (Q): N 122.410 122.410 127.303 -4.893 RESID 49 (Q): HA 4.560 4.560 4.451 0.109 RESID 49 (Q): C 175.670 175.670 175.762 -0.092 RESID 49 (Q): CA 55.740 55.740 55.980 -0.240 RESID 49 (Q): CB 29.000 29.000 28.674 0.326 RESID 49 (Q): H 8.600 8.600 8.714 -0.114 RESID 50 (L): N 125.520 125.520 129.056 -3.536 RESID 50 (L): HA 4.090 4.090 3.927 0.163 RESID 50 (L): C 176.660 176.660 176.427 0.233 RESID 50 (L): CA 54.240 54.240 56.175 -1.935 RESID 50 (L): CB 41.570 41.570 42.081 -0.511 RESID 50 (L): H 8.530 8.530 8.387 0.143 RESID 51 (E): N 122.940 122.940 122.049 0.891 RESID 51 (E): HA 4.488 4.488 4.567 -0.079 RESID 51 (E): C 175.870 175.870 176.526 -0.656 RESID 51 (E): CA 55.960 55.960 55.338 0.622 RESID 51 (E): CB 31.570 31.570 31.706 -0.136 RESID 51 (E): H 8.400 8.400 8.024 0.376 RESID 52 (D): N 120.030 120.030 123.224 -3.194 RESID 52 (D): HA 4.359 4.359 4.570 -0.211 RESID 52 (D): C 177.330 177.330 177.697 -0.367 RESID 52 (D): CA 56.960 56.960 56.603 0.357 RESID 52 (D): CB 40.850 40.850 40.981 -0.131 RESID 52 (D): H 8.160 8.160 8.691 -0.531 RESID 53 (G): N 106.660 106.660 106.442 0.218 RESID 53 (G): C 174.870 174.870 174.528 0.342 RESID 53 (G): CA 45.170 45.170 45.153 0.017 RESID 53 (G): H 9.390 9.390 8.480 0.910 RESID 54 (R): N 119.050 119.050 120.097 -1.047 RESID 54 (R): HA 4.695 4.695 4.680 0.015 RESID 54 (R): C 175.350 175.350 175.109 0.241 RESID 54 (R): CA 54.390 54.390 52.060 2.330 RESID 54 (R): CB 32.650 32.650 31.143 1.507 RESID 54 (R): H 7.460 7.460 7.435 0.025 RESID 55 (T): N 108.400 108.400 112.576 -4.176 RESID 55 (T): HA 5.240 5.240 4.896 0.344 RESID 55 (T): C 176.560 176.560 175.891 0.669 RESID 55 (T): CA 59.690 59.690 60.078 -0.388 RESID 55 (T): CB 72.260 72.260 71.162 1.098 RESID 55 (T): H 8.730 8.730 7.998 0.732 RESID 56 (L): N 117.920 117.920 120.511 -2.591 RESID 56 (L): HA 4.060 4.060 4.021 0.039 RESID 56 (L): C 180.810 180.810 179.041 1.769 RESID 56 (L): CA 58.710 58.710 58.487 0.223 RESID 56 (L): CB 40.370 40.370 41.420 -1.050 RESID 56 (L): H 8.140 8.140 8.638 -0.498 RESID 57 (S): N 113.330 113.330 115.880 -2.550 RESID 57 (S): HA 4.370 4.370 4.168 0.202 RESID 57 (S): C 178.310 178.310 176.903 1.407 RESID 57 (S): CA 61.080 61.080 62.370 -1.290 RESID 57 (S): CB 62.530 62.530 62.716 -0.186 RESID 57 (S): H 8.470 8.470 7.870 0.600 RESID 58 (D): N 124.190 124.190 122.895 1.295 RESID 58 (D): HA 4.296 4.296 4.313 -0.017 RESID 58 (D): C 177.400 177.400 177.933 -0.533 RESID 58 (D): CA 57.180 57.180 57.321 -0.141 RESID 58 (D): CB 40.100 40.100 40.626 -0.526 RESID 58 (D): H 7.930 7.930 7.871 0.059 RESID 59 (Y): N 115.510 115.510 115.369 0.141 RESID 59 (Y): HA 4.670 4.670 4.673 -0.003 RESID 59 (Y): C 174.700 174.700 175.155 -0.455 RESID 59 (Y): CA 58.250 58.250 56.816 1.435 RESID 59 (Y): CB 40.070 40.070 37.580 2.490 RESID 59 (Y): H 7.250 7.250 7.415 -0.165 RESID 60 (N): N 115.900 115.900 116.428 -0.528 RESID 60 (N): HA 4.355 4.355 4.409 -0.054 RESID 60 (N): C 174.340 174.340 174.424 -0.084 RESID 60 (N): CA 54.120 54.120 54.254 -0.134 RESID 60 (N): CB 37.410 37.410 37.550 -0.140 RESID 60 (N): H 8.150 8.150 7.880 0.270 RESID 61 (I): N 118.600 118.600 120.010 -1.410 RESID 61 (I): HA 3.393 3.393 3.711 -0.318 RESID 61 (I): C 174.610 174.610 175.569 -0.959 RESID 61 (I): CA 62.420 62.420 61.422 0.998 RESID 61 (I): CB 36.740 36.740 35.380 1.360 RESID 61 (I): H 7.250 7.250 8.001 -0.751 RESID 62 (Q): N 124.740 124.740 126.637 -1.897 RESID 62 (Q): HA 4.506 4.506 4.471 0.035 RESID 62 (Q): C 175.970 175.970 175.811 0.159 RESID 62 (Q): CA 53.660 53.660 54.550 -0.890 RESID 62 (Q): CB 31.650 31.650 30.176 1.474 RESID 62 (Q): H 7.610 7.610 7.855 -0.245 RESID 63 (K): N 120.300 120.300 120.130 0.170 RESID 63 (K): HA 4.001 4.001 3.838 0.163 RESID 63 (K): C 175.810 175.810 176.497 -0.687 RESID 63 (K): CA 57.790 57.790 57.781 0.009 RESID 63 (K): CB 32.650 32.650 31.733 0.917 RESID 63 (K): H 8.490 8.490 8.451 0.039 RESID 64 (E): N 113.950 113.950 117.853 -3.903 RESID 64 (E): HA 3.465 3.465 3.476 -0.011 RESID 64 (E): C 175.250 175.250 175.411 -0.161 RESID 64 (E): CA 57.890 57.890 57.728 0.162 RESID 64 (E): CB 25.900 25.900 28.291 -2.390 RESID 64 (E): H 9.280 9.280 8.898 0.382 RESID 65 (S): N 114.730 114.730 116.035 -1.305 RESID 65 (S): HA 4.640 4.640 4.535 0.105 RESID 65 (S): C 172.160 172.160 174.018 -1.858 RESID 65 (S): CA 60.890 60.890 59.521 1.369 RESID 65 (S): CB 64.910 64.910 63.301 1.609 RESID 65 (S): H 7.670 7.670 7.627 0.043 RESID 66 (T): N 117.110 117.110 120.466 -3.356 RESID 66 (T): HA 5.270 5.270 4.508 0.762 RESID 66 (T): C 173.950 173.950 174.867 -0.917 RESID 66 (T): CA 62.340 62.340 64.250 -1.910 RESID 66 (T): CB 70.080 70.080 69.627 0.453 RESID 66 (T): H 8.730 8.730 8.328 0.402 RESID 67 (L): N 127.110 127.110 127.284 -0.174 RESID 67 (L): HA 5.060 5.060 4.943 0.117 RESID 67 (L): C 175.770 175.770 175.307 0.463 RESID 67 (L): CA 53.900 53.900 53.520 0.380 RESID 67 (L): CB 44.260 44.260 45.816 -1.556 RESID 67 (L): H 9.410 9.410 8.105 1.305 RESID 68 (H): N 118.380 118.380 121.725 -3.345 RESID 68 (H): HA 5.240 5.240 5.429 -0.189 RESID 68 (H): C 173.150 173.150 174.122 -0.972 RESID 68 (H): CA 55.000 55.000 53.956 1.044 RESID 68 (H): CB 30.530 30.530 31.390 -0.860 RESID 68 (H): H 9.230 9.230 8.746 0.484 RESID 69 (L): N 124.460 124.460 130.763 -6.303 RESID 69 (L): HA 5.190 5.190 4.795 0.395 RESID 69 (L): C 175.270 175.270 174.857 0.413 RESID 69 (L): CA 53.890 53.890 54.575 -0.685 RESID 69 (L): CB 44.380 44.380 43.301 1.079 RESID 69 (L): H 8.340 8.340 7.989 0.351 RESID 70 (V): N 126.940 126.940 123.634 3.306 RESID 70 (V): HA 4.350 4.350 4.501 -0.151 RESID 70 (V): C 174.000 174.000 173.770 0.230 RESID 70 (V): CA 60.800 60.800 59.252 1.548 RESID 70 (V): CB 34.910 34.910 35.059 -0.149 RESID 70 (V): H 9.200 9.200 8.880 0.320 RESID 71 (L): N 123.130 123.130 123.154 -0.024 RESID 71 (L): HA 5.060 5.060 4.910 0.150 RESID 71 (L): C 177.830 177.830 177.665 0.165 RESID 71 (L): CA 53.940 53.940 53.593 0.347 RESID 71 (L): CB 42.850 42.850 42.075 0.775 RESID 71 (L): H 8.120 8.120 8.439 -0.319 RESID 72 (R): N 123.490 123.490 125.633 -2.143 RESID 72 (R): HA 4.301 4.301 4.355 -0.054 RESID 72 (R): C 175.350 175.350 175.504 -0.154 RESID 72 (R): CA 55.610 55.610 55.946 -0.336 RESID 72 (R): CB 31.350 31.350 29.137 2.213 RESID 72 (R): H 8.580 8.580 8.648 -0.068 N HA C CA CB H RESID 3 (I): -1.698 -0.028 -0.910 -0.089 0.370 0.345 RESID 4 (F): -0.860 0.276 -0.054 -0.066 0.515 0.290 RESID 5 (V): -1.363 0.271 -0.365 -1.590 1.564 0.529 RESID 6 (K): 0.191 0.156 0.599 -0.149 -1.048 -0.091 RESID 7 (T): -2.242 0.268 0.736 -0.044 0.159 0.454 RESID 8 (L): -0.830 0.006 0.838 -0.005 0.151 0.111 RESID 9 (T): -1.715 0.139 0.108 -0.654 0.173 -0.179 RESID 10 (G): -1.952 ----- 0.125 0.752 ----- 0.202 RESID 11 (K): 0.473 -0.056 0.612 -0.500 -0.225 -0.411 RESID 12 (T): 2.951 -0.097 0.175 1.091 -0.760 0.407 RESID 13 (I): 3.035 0.034 1.209 -0.790 -0.993 0.832 RESID 14 (T): -1.971 0.129 -0.453 -0.044 0.429 0.304 RESID 15 (L): -3.193 0.068 -0.726 -0.917 2.792 0.119 RESID 16 (E): -0.963 0.467 0.069 -0.814 -0.650 -0.563 RESID 17 (V): -4.078 -0.186 -0.786 -0.879 0.677 0.842 RESID 18 (E): -0.264 0.166 1.089 -0.353 -2.415 -0.695 RESID 19 (P): ----- -0.014 -3.083 -0.539 -0.006 ----- RESID 20 (S): -7.016 0.151 -0.044 -2.106 0.331 -1.406 RESID 21 (D): -0.840 0.198 -0.131 -0.116 -0.705 0.193 RESID 22 (T): -4.003 0.503 0.570 -2.479 0.983 -0.390 RESID 23 (I): -1.425 -0.118 1.046 -0.880 -2.262 -0.535 RESID 24 (E): 0.817 -0.095 -0.046 0.986 -0.797 1.414 RESID 25 (N): 3.024 0.026 0.539 -0.372 -0.072 -0.029 RESID 26 (V): 3.065 -0.266 0.483 1.907 0.131 0.458 RESID 27 (K): -2.365 0.362 1.330 -0.469 1.639 0.767 RESID 28 (A): 2.613 -0.114 0.609 0.348 -0.699 -0.401 RESID 29 (K): 0.501 0.118 1.173 0.626 0.894 0.549 RESID 30 (I): -0.432 -0.045 0.949 0.396 -0.877 -0.384 RESID 31 (Q): 4.140 -0.213 0.961 0.820 -0.878 -0.001 RESID 32 (D): 0.021 -0.067 -0.626 0.539 -0.318 0.383 RESID 33 (K): -4.197 0.097 0.020 0.340 0.745 -0.285 RESID 34 (E): -1.812 0.170 0.919 -0.828 0.126 0.697 RESID 35 (G): 0.260 ----- -0.528 0.946 ----- 0.658 RESID 36 (I): -0.450 0.053 -0.702 -0.100 3.617 -1.641 RESID 37 (P): ----- 0.006 0.444 -0.134 0.836 ----- RESID 38 (P): ----- -0.025 0.394 0.782 1.162 ----- RESID 39 (D): -3.232 0.070 -1.433 -1.254 -0.546 -0.241 RESID 40 (Q): 0.324 -0.148 0.000 -0.103 -0.211 -0.276 RESID 41 (Q): -2.215 -0.302 1.437 0.482 1.625 -0.208 RESID 42 (R): -1.500 -0.178 0.155 0.301 -1.754 -0.075 RESID 43 (L): -1.273 ----- 0.720 -1.275 0.037 0.155 RESID 44 (I): -2.544 -0.257 1.979 -0.746 -0.805 0.211 RESID 45 (F): -1.474 0.047 -0.311 0.739 1.129 -0.007 RESID 46 (A): 3.385 0.080 -0.454 -0.109 -0.082 0.235 RESID 47 (G): -1.542 ----- -0.454 0.600 ----- -0.232 RESID 48 (K): -1.144 0.126 -0.353 -0.292 0.403 0.210 RESID 49 (Q): -4.893 0.109 -0.092 -0.240 0.326 -0.114 RESID 50 (L): -3.536 0.163 0.233 -1.935 -0.511 0.143 RESID 51 (E): 0.891 -0.079 -0.656 0.622 -0.136 0.376 RESID 52 (D): -3.194 -0.211 -0.367 0.357 -0.131 -0.531 RESID 53 (G): 0.218 ----- 0.342 0.017 ----- 0.910 RESID 54 (R): -1.047 0.015 0.241 2.330 1.507 0.025 RESID 55 (T): -4.176 0.344 0.669 -0.388 1.098 0.732 RESID 56 (L): -2.591 0.039 1.769 0.223 -1.050 -0.498 RESID 57 (S): -2.550 0.202 1.407 -1.290 -0.186 0.600 RESID 58 (D): 1.295 -0.017 -0.533 -0.141 -0.526 0.059 RESID 59 (Y): 0.141 -0.003 -0.455 1.435 2.490 -0.165 RESID 60 (N): -0.528 -0.054 -0.084 -0.134 -0.140 0.270 RESID 61 (I): -1.410 -0.318 -0.959 0.998 1.360 -0.751 RESID 62 (Q): -1.897 0.035 0.159 -0.890 1.474 -0.245 RESID 63 (K): 0.170 0.163 -0.687 0.009 0.917 0.039 RESID 64 (E): -3.903 -0.011 -0.161 0.162 -2.390 0.382 RESID 65 (S): -1.305 0.105 -1.858 1.369 1.609 0.043 RESID 66 (T): -3.356 0.762 -0.917 -1.910 0.453 0.402 RESID 67 (L): -0.174 0.117 0.463 0.380 -1.556 1.305 RESID 68 (H): -3.345 -0.189 -0.972 1.044 -0.860 0.484 RESID 69 (L): -6.303 0.395 0.413 -0.685 1.079 0.351 RESID 70 (V): 3.306 -0.151 0.230 1.548 -0.149 0.320 RESID 71 (L): -0.024 0.150 0.165 0.347 0.775 -0.319 RESID 72 (R): -2.143 -0.054 -0.154 -0.336 2.213 -0.068 DATA CS_STAT_INFO N RMS: 2.518 ppm Count: 68 Average Difference: 1.081 +/- 2.291 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 74 Average Difference: -0.083 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.842 ppm Count: 71 Average Difference: -0.098 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 0.912 ppm Count: 71 Average Difference: 0.061 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 1.181 ppm Count: 67 Average Difference: -0.199 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 68 Average Difference: -0.099 +/- 0.533 ppm ############################################################################ For conformer 71: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.656 3.564 RESID 2 (Q): HA 5.249 5.249 5.372 -0.123 RESID 2 (Q): C 175.920 175.920 175.173 0.747 RESID 2 (Q): CA 55.080 55.080 54.354 0.726 RESID 2 (Q): CB 30.760 30.760 31.067 -0.307 RESID 2 (Q): H 8.900 8.900 8.267 0.633 RESID 3 (I): N 115.340 115.340 115.843 -0.503 RESID 3 (I): HA 4.213 4.213 4.435 -0.222 RESID 3 (I): C 172.450 172.450 173.768 -1.318 RESID 3 (I): CA 59.570 59.570 58.924 0.646 RESID 3 (I): CB 42.210 42.210 41.393 0.817 RESID 3 (I): H 8.320 8.320 8.444 -0.124 RESID 4 (F): N 118.110 118.110 117.893 0.217 RESID 4 (F): HA 5.630 5.630 5.434 0.196 RESID 4 (F): C 175.320 175.320 175.744 -0.424 RESID 4 (F): CA 55.210 55.210 55.388 -0.178 RESID 4 (F): CB 41.480 41.480 42.202 -0.722 RESID 4 (F): H 8.610 8.610 8.167 0.443 RESID 5 (V): N 121.000 121.000 119.596 1.404 RESID 5 (V): HA 4.725 4.725 4.950 -0.225 RESID 5 (V): C 174.870 174.870 174.470 0.400 RESID 5 (V): CA 60.620 60.620 61.236 -0.616 RESID 5 (V): CB 34.230 34.230 34.913 -0.683 RESID 5 (V): H 9.300 9.300 9.159 0.141 RESID 6 (K): N 127.520 127.520 128.761 -1.241 RESID 6 (K): HA 5.367 5.367 5.306 0.061 RESID 6 (K): C 177.140 177.140 175.759 1.381 RESID 6 (K): CA 54.520 54.520 54.236 0.284 RESID 6 (K): CB 35.050 35.050 36.148 -1.098 RESID 6 (K): H 8.820 8.820 9.005 -0.185 RESID 7 (T): N 115.400 115.400 116.836 -1.436 RESID 7 (T): HA 4.970 4.970 4.435 0.535 RESID 7 (T): C 176.910 176.910 175.858 1.052 RESID 7 (T): CA 60.470 60.470 60.763 -0.293 RESID 7 (T): CB 70.630 70.630 70.480 0.150 RESID 7 (T): H 8.730 8.730 8.647 0.083 RESID 8 (L): N 121.330 121.330 123.172 -1.842 RESID 8 (L): HA 4.310 4.310 4.373 -0.063 RESID 8 (L): C 178.800 178.800 177.479 1.321 RESID 8 (L): CA 57.580 57.580 57.245 0.335 RESID 8 (L): CB 41.970 41.970 41.802 0.168 RESID 8 (L): H 9.100 9.100 8.752 0.348 RESID 9 (T): N 105.590 105.590 109.093 -3.503 RESID 9 (T): HA 4.428 4.428 4.334 0.094 RESID 9 (T): C 175.520 175.520 175.737 -0.217 RESID 9 (T): CA 61.400 61.400 62.177 -0.777 RESID 9 (T): CB 69.140 69.140 70.200 -1.060 RESID 9 (T): H 7.630 7.630 7.633 -0.003 RESID 10 (G): N 108.890 108.890 111.222 -2.332 RESID 10 (G): C 174.070 174.070 173.284 0.786 RESID 10 (G): CA 45.460 45.460 44.711 0.749 RESID 10 (G): H 7.810 7.810 7.757 0.053 RESID 11 (K): N 121.600 121.600 122.935 -1.335 RESID 11 (K): HA 4.361 4.361 4.384 -0.023 RESID 11 (K): C 175.940 175.940 175.195 0.745 RESID 11 (K): CA 56.280 56.280 56.404 -0.124 RESID 11 (K): CB 33.200 33.200 33.543 -0.343 RESID 11 (K): H 7.280 7.280 7.897 -0.617 RESID 12 (T): N 120.440 120.440 119.656 0.784 RESID 12 (T): HA 5.046 5.046 5.471 -0.425 RESID 12 (T): C 174.320 174.320 174.486 -0.166 RESID 12 (T): CA 62.390 62.390 61.298 1.092 RESID 12 (T): CB 69.910 69.910 70.471 -0.561 RESID 12 (T): H 8.650 8.650 8.220 0.430 RESID 13 (I): N 127.110 127.110 121.964 5.146 RESID 13 (I): HA 4.544 4.544 4.586 -0.042 RESID 13 (I): C 175.220 175.220 174.082 1.138 RESID 13 (I): CA 59.980 59.980 60.395 -0.415 RESID 13 (I): CB 40.950 40.950 42.565 -1.615 RESID 13 (I): H 9.450 9.450 8.656 0.794 RESID 14 (T): N 121.520 121.520 118.973 2.547 RESID 14 (T): HA 4.964 4.964 5.051 -0.086 RESID 14 (T): C 173.790 173.790 173.289 0.501 RESID 14 (T): CA 61.940 61.940 60.718 1.222 RESID 14 (T): CB 69.650 69.650 70.142 -0.492 RESID 14 (T): H 8.710 8.710 8.409 0.301 RESID 15 (L): N 124.800 124.800 125.846 -1.046 RESID 15 (L): HA 4.780 4.780 4.708 0.072 RESID 15 (L): C 174.670 174.670 175.688 -1.018 RESID 15 (L): CA 52.830 52.830 53.440 -0.610 RESID 15 (L): CB 47.070 47.070 44.951 2.119 RESID 15 (L): H 8.710 8.710 8.457 0.253 RESID 16 (E): N 122.160 122.160 125.181 -3.021 RESID 16 (E): HA 4.917 4.917 4.931 -0.014 RESID 16 (E): C 175.860 175.860 175.889 -0.029 RESID 16 (E): CA 54.820 54.820 55.219 -0.399 RESID 16 (E): CB 29.450 29.450 29.090 0.360 RESID 16 (E): H 8.140 8.140 8.804 -0.664 RESID 17 (V): N 117.210 117.210 121.109 -3.899 RESID 17 (V): HA 4.714 4.714 4.734 -0.020 RESID 17 (V): C 174.160 174.160 174.800 -0.640 RESID 17 (V): CA 58.430 58.430 59.324 -0.894 RESID 17 (V): CB 36.400 36.400 34.494 1.906 RESID 17 (V): H 8.900 8.900 8.538 0.362 RESID 18 (E): N 118.990 118.990 121.781 -2.791 RESID 18 (E): HA 5.079 5.079 4.865 0.214 RESID 18 (E): C 176.160 176.160 175.863 0.297 RESID 18 (E): CA 52.720 52.720 53.141 -0.420 RESID 18 (E): CB 30.310 30.310 30.253 0.057 RESID 18 (E): H 8.640 8.640 9.475 -0.835 RESID 19 (P): HA 4.141 4.141 4.337 -0.196 RESID 19 (P): C 175.310 175.310 177.405 -2.095 RESID 19 (P): CA 65.470 65.470 65.242 0.228 RESID 19 (P): CB 31.950 31.950 32.080 -0.130 RESID 20 (S): N 103.400 103.400 110.193 -6.793 RESID 20 (S): HA 4.370 4.370 4.528 -0.158 RESID 20 (S): C 174.660 174.660 173.554 1.106 RESID 20 (S): CA 57.400 57.400 58.534 -1.134 RESID 20 (S): CB 63.370 63.370 63.252 0.118 RESID 20 (S): H 7.040 7.040 8.057 -1.017 RESID 21 (D): N 123.480 123.480 123.838 -0.358 RESID 21 (D): HA 4.695 4.695 4.593 0.102 RESID 21 (D): C 176.360 176.360 175.943 0.417 RESID 21 (D): CA 55.700 55.700 55.225 0.475 RESID 21 (D): CB 40.800 40.800 41.410 -0.610 RESID 21 (D): H 8.030 8.030 7.711 0.319 RESID 22 (T): N 108.800 108.800 112.354 -3.554 RESID 22 (T): HA 4.920 4.920 4.570 0.350 RESID 22 (T): C 176.750 176.750 176.236 0.514 RESID 22 (T): CA 59.690 59.690 61.826 -2.136 RESID 22 (T): CB 71.200 71.200 70.181 1.019 RESID 22 (T): H 7.900 7.900 8.479 -0.579 RESID 23 (I): N 121.190 121.190 123.712 -2.522 RESID 23 (I): HA 3.657 3.657 3.652 0.005 RESID 23 (I): C 179.040 179.040 177.774 1.266 RESID 23 (I): CA 62.260 62.260 63.306 -1.046 RESID 23 (I): CB 34.350 34.350 36.450 -2.100 RESID 23 (I): H 8.560 8.560 9.161 -0.601 RESID 24 (E): N 120.830 120.830 119.791 1.039 RESID 24 (E): HA 3.917 3.917 3.894 0.023 RESID 24 (E): C 178.640 178.640 178.906 -0.266 RESID 24 (E): CA 60.220 60.220 59.597 0.623 RESID 24 (E): CB 28.280 28.280 29.505 -1.225 RESID 24 (E): H 9.760 9.760 8.357 1.403 RESID 25 (N): N 120.570 120.570 117.362 3.208 RESID 25 (N): HA 4.525 4.525 4.499 0.026 RESID 25 (N): C 178.380 178.380 178.068 0.312 RESID 25 (N): CA 56.060 56.060 55.955 0.105 RESID 25 (N): CB 38.450 38.450 38.329 0.121 RESID 25 (N): H 7.920 7.920 7.818 0.102 RESID 26 (V): N 121.710 121.710 119.482 2.228 RESID 26 (V): HA 3.397 3.397 3.521 -0.124 RESID 26 (V): C 177.950 177.950 177.674 0.276 RESID 26 (V): CA 67.660 67.660 67.072 0.588 RESID 26 (V): CB 30.840 30.840 31.186 -0.346 RESID 26 (V): H 8.070 8.070 7.763 0.306 RESID 27 (K): N 118.860 118.860 119.846 -0.986 RESID 27 (K): HA 4.580 4.580 4.165 0.415 RESID 27 (K): C 180.550 180.550 178.875 1.675 RESID 27 (K): CA 59.250 59.250 59.443 -0.193 RESID 27 (K): CB 33.730 33.730 31.962 1.768 RESID 27 (K): H 8.560 8.560 7.630 0.930 RESID 28 (A): N 123.440 123.440 122.279 1.161 RESID 28 (A): HA 4.160 4.160 4.092 0.068 RESID 28 (A): C 180.300 180.300 179.076 1.224 RESID 28 (A): CA 55.370 55.370 55.180 0.190 RESID 28 (A): CB 17.710 17.710 18.336 -0.626 RESID 28 (A): H 8.060 8.060 7.682 0.378 RESID 29 (K): N 119.940 119.940 119.751 0.189 RESID 29 (K): HA 4.207 4.207 4.387 -0.180 RESID 29 (K): C 180.320 180.320 179.410 0.910 RESID 29 (K): CA 59.650 59.650 59.183 0.467 RESID 29 (K): CB 33.290 33.290 32.387 0.903 RESID 29 (K): H 7.850 7.850 7.469 0.381 RESID 30 (I): N 121.080 121.080 120.564 0.516 RESID 30 (I): HA 3.507 3.507 3.663 -0.156 RESID 30 (I): C 178.310 178.310 177.200 1.110 RESID 30 (I): CA 66.150 66.150 65.131 1.019 RESID 30 (I): CB 36.800 36.800 37.786 -0.986 RESID 30 (I): H 8.280 8.280 8.641 -0.361 RESID 31 (Q): N 123.490 123.490 121.352 2.138 RESID 31 (Q): HA 3.829 3.829 3.963 -0.134 RESID 31 (Q): C 178.890 178.890 178.217 0.673 RESID 31 (Q): CA 60.000 60.000 59.301 0.699 RESID 31 (Q): CB 27.720 27.720 28.358 -0.638 RESID 31 (Q): H 8.580 8.580 7.913 0.667 RESID 32 (D): N 119.360 119.360 119.259 0.101 RESID 32 (D): HA 4.354 4.354 4.450 -0.096 RESID 32 (D): C 177.250 177.250 177.922 -0.672 RESID 32 (D): CA 57.190 57.190 56.629 0.561 RESID 32 (D): CB 40.580 40.580 40.373 0.207 RESID 32 (D): H 8.010 8.010 8.463 -0.453 RESID 33 (K): N 115.130 115.130 118.629 -3.499 RESID 33 (K): HA 4.337 4.337 4.347 -0.010 RESID 33 (K): C 177.870 177.870 177.948 -0.078 RESID 33 (K): CA 58.050 58.050 57.725 0.325 RESID 33 (K): CB 34.170 34.170 33.191 0.979 RESID 33 (K): H 7.430 7.430 7.393 0.037 RESID 34 (E): N 113.870 113.870 114.975 -1.105 RESID 34 (E): HA 4.625 4.625 4.509 0.116 RESID 34 (E): C 177.840 177.840 177.461 0.379 RESID 34 (E): CA 55.170 55.170 55.421 -0.251 RESID 34 (E): CB 32.660 32.660 31.499 1.161 RESID 34 (E): H 8.740 8.740 8.283 0.457 RESID 35 (G): N 108.650 108.650 109.167 -0.517 RESID 35 (G): C 173.960 173.960 174.078 -0.118 RESID 35 (G): CA 46.080 46.080 46.251 -0.171 RESID 35 (G): H 8.530 8.530 8.450 0.080 RESID 36 (I): N 119.880 119.880 116.348 3.532 RESID 36 (I): HA 4.445 4.445 4.700 -0.255 RESID 36 (I): C 173.590 173.590 173.469 0.121 RESID 36 (I): CA 57.750 57.750 57.277 0.473 RESID 36 (I): CB 40.580 40.580 40.145 0.435 RESID 36 (I): H 6.150 6.150 7.430 -1.280 RESID 37 (P): HA 4.634 4.634 5.027 -0.393 RESID 37 (P): C 176.940 176.940 176.229 0.711 RESID 37 (P): CA 61.660 61.660 60.795 0.865 RESID 37 (P): CB 31.850 31.850 31.336 0.514 RESID 38 (P): HA 4.117 4.117 4.154 -0.037 RESID 38 (P): C 178.320 178.320 178.556 -0.236 RESID 38 (P): CA 66.260 66.260 66.026 0.234 RESID 38 (P): CB 32.890 32.890 31.634 1.256 RESID 39 (D): N 113.380 113.380 116.347 -2.967 RESID 39 (D): HA 4.430 4.430 4.397 0.033 RESID 39 (D): C 177.090 177.090 178.088 -0.998 RESID 39 (D): CA 55.640 55.640 56.882 -1.242 RESID 39 (D): CB 39.540 39.540 40.320 -0.780 RESID 39 (D): H 8.550 8.550 8.681 -0.131 RESID 40 (Q): N 116.780 116.780 118.570 -1.790 RESID 40 (Q): HA 4.464 4.464 4.258 0.206 RESID 40 (Q): C 175.380 175.380 175.861 -0.481 RESID 40 (Q): CA 55.640 55.640 56.421 -0.781 RESID 40 (Q): CB 30.140 30.140 29.356 0.784 RESID 40 (Q): H 7.820 7.820 7.591 0.229 RESID 41 (Q): N 117.720 117.720 120.297 -2.577 RESID 41 (Q): HA 4.244 4.244 4.338 -0.094 RESID 41 (Q): C 176.300 176.300 175.430 0.870 RESID 41 (Q): CA 56.470 56.470 56.958 -0.488 RESID 41 (Q): CB 31.650 31.650 28.896 2.754 RESID 41 (Q): H 7.480 7.480 7.396 0.084 RESID 42 (R): N 122.680 122.680 124.324 -1.644 RESID 42 (R): HA 4.500 4.500 4.564 -0.064 RESID 42 (R): C 174.050 174.050 174.354 -0.304 RESID 42 (R): CA 55.050 55.050 55.095 -0.045 RESID 42 (R): CB 31.750 31.750 32.123 -0.373 RESID 42 (R): H 8.530 8.530 8.435 0.095 RESID 43 (L): N 124.040 124.040 126.333 -2.293 RESID 43 (L): C 175.290 175.290 175.321 -0.031 RESID 43 (L): CA 52.980 52.980 53.310 -0.330 RESID 43 (L): CB 45.790 45.790 44.303 1.488 RESID 43 (L): H 8.820 8.820 8.803 0.017 RESID 44 (I): N 121.920 121.920 125.719 -3.799 RESID 44 (I): HA 4.992 4.992 4.990 0.002 RESID 44 (I): C 176.060 176.060 174.122 1.938 RESID 44 (I): CA 58.980 58.980 60.542 -1.562 RESID 44 (I): CB 41.420 41.420 41.487 -0.067 RESID 44 (I): H 9.030 9.030 8.601 0.429 RESID 45 (F): N 125.390 125.390 127.160 -1.770 RESID 45 (F): HA 5.045 5.045 4.987 0.058 RESID 45 (F): C 174.470 174.470 174.290 0.180 RESID 45 (F): CA 57.020 57.020 56.503 0.517 RESID 45 (F): CB 43.760 43.760 43.033 0.727 RESID 45 (F): H 8.830 8.830 9.131 -0.301 RESID 46 (A): N 132.200 132.200 129.740 2.460 RESID 46 (A): HA 3.690 3.690 3.622 0.068 RESID 46 (A): C 177.290 177.290 177.578 -0.288 RESID 46 (A): CA 52.540 52.540 52.517 0.022 RESID 46 (A): CB 16.570 16.570 16.269 0.301 RESID 46 (A): H 8.810 8.810 8.944 -0.134 RESID 47 (G): N 102.340 102.340 103.778 -1.438 RESID 47 (G): C 173.810 173.810 174.406 -0.596 RESID 47 (G): CA 45.350 45.350 45.086 0.264 RESID 47 (G): H 8.130 8.130 8.492 -0.362 RESID 48 (K): N 121.570 121.570 121.663 -0.093 RESID 48 (K): HA 4.622 4.622 4.472 0.150 RESID 48 (K): C 174.700 174.700 175.941 -1.241 RESID 48 (K): CA 54.550 54.550 55.265 -0.715 RESID 48 (K): CB 34.530 34.530 33.367 1.163 RESID 48 (K): H 7.980 7.980 7.709 0.271 RESID 49 (Q): N 122.410 122.410 121.775 0.635 RESID 49 (Q): HA 4.560 4.560 4.828 -0.268 RESID 49 (Q): C 175.670 175.670 175.884 -0.214 RESID 49 (Q): CA 55.740 55.740 55.684 0.056 RESID 49 (Q): CB 29.000 29.000 29.988 -0.988 RESID 49 (Q): H 8.600 8.600 8.600 0.000 RESID 50 (L): N 125.520 125.520 124.903 0.617 RESID 50 (L): HA 4.090 4.090 4.146 -0.056 RESID 50 (L): C 176.660 176.660 175.858 0.802 RESID 50 (L): CA 54.240 54.240 53.375 0.865 RESID 50 (L): CB 41.570 41.570 41.729 -0.159 RESID 50 (L): H 8.530 8.530 8.615 -0.085 RESID 51 (E): N 122.940 122.940 125.079 -2.139 RESID 51 (E): HA 4.488 4.488 4.161 0.327 RESID 51 (E): C 175.870 175.870 177.377 -1.507 RESID 51 (E): CA 55.960 55.960 56.843 -0.883 RESID 51 (E): CB 31.570 31.570 31.097 0.473 RESID 51 (E): H 8.400 8.400 8.220 0.180 RESID 52 (D): N 120.030 120.030 125.371 -5.341 RESID 52 (D): HA 4.359 4.359 4.454 -0.095 RESID 52 (D): C 177.330 177.330 177.904 -0.574 RESID 52 (D): CA 56.960 56.960 58.078 -1.118 RESID 52 (D): CB 40.850 40.850 40.829 0.021 RESID 52 (D): H 8.160 8.160 8.859 -0.699 RESID 53 (G): N 106.660 106.660 104.832 1.828 RESID 53 (G): C 174.870 174.870 174.390 0.480 RESID 53 (G): CA 45.170 45.170 44.826 0.344 RESID 53 (G): H 9.390 9.390 8.377 1.013 RESID 54 (R): N 119.050 119.050 121.958 -2.908 RESID 54 (R): HA 4.695 4.695 4.488 0.207 RESID 54 (R): C 175.350 175.350 176.230 -0.880 RESID 54 (R): CA 54.390 54.390 55.577 -1.187 RESID 54 (R): CB 32.650 32.650 31.534 1.116 RESID 54 (R): H 7.460 7.460 7.528 -0.068 RESID 55 (T): N 108.400 108.400 112.477 -4.077 RESID 55 (T): HA 5.240 5.240 4.628 0.612 RESID 55 (T): C 176.560 176.560 176.369 0.191 RESID 55 (T): CA 59.690 59.690 61.441 -1.751 RESID 55 (T): CB 72.260 72.260 70.361 1.899 RESID 55 (T): H 8.730 8.730 8.924 -0.194 RESID 56 (L): N 117.920 117.920 121.010 -3.090 RESID 56 (L): HA 4.060 4.060 4.065 -0.005 RESID 56 (L): C 180.810 180.810 179.046 1.764 RESID 56 (L): CA 58.710 58.710 58.383 0.327 RESID 56 (L): CB 40.370 40.370 41.619 -1.249 RESID 56 (L): H 8.140 8.140 8.314 -0.174 RESID 57 (S): N 113.330 113.330 112.670 0.660 RESID 57 (S): HA 4.370 4.370 4.248 0.122 RESID 57 (S): C 178.310 178.310 175.729 2.581 RESID 57 (S): CA 61.080 61.080 60.544 0.536 RESID 57 (S): CB 62.530 62.530 62.631 -0.101 RESID 57 (S): H 8.470 8.470 8.197 0.273 RESID 58 (D): N 124.190 124.190 123.174 1.016 RESID 58 (D): HA 4.296 4.296 4.331 -0.035 RESID 58 (D): C 177.400 177.400 176.623 0.777 RESID 58 (D): CA 57.180 57.180 56.652 0.528 RESID 58 (D): CB 40.100 40.100 40.555 -0.455 RESID 58 (D): H 7.930 7.930 7.881 0.049 RESID 59 (Y): N 115.510 115.510 115.046 0.464 RESID 59 (Y): HA 4.670 4.670 4.673 -0.003 RESID 59 (Y): C 174.700 174.700 175.456 -0.756 RESID 59 (Y): CA 58.250 58.250 57.375 0.875 RESID 59 (Y): CB 40.070 40.070 38.533 1.537 RESID 59 (Y): H 7.250 7.250 7.454 -0.204 RESID 60 (N): N 115.900 115.900 117.911 -2.011 RESID 60 (N): HA 4.355 4.355 4.398 -0.043 RESID 60 (N): C 174.340 174.340 174.502 -0.162 RESID 60 (N): CA 54.120 54.120 54.236 -0.116 RESID 60 (N): CB 37.410 37.410 37.229 0.181 RESID 60 (N): H 8.150 8.150 7.921 0.229 RESID 61 (I): N 118.600 118.600 120.497 -1.897 RESID 61 (I): HA 3.393 3.393 3.720 -0.327 RESID 61 (I): C 174.610 174.610 175.288 -0.678 RESID 61 (I): CA 62.420 62.420 62.270 0.150 RESID 61 (I): CB 36.740 36.740 37.667 -0.927 RESID 61 (I): H 7.250 7.250 7.952 -0.702 RESID 62 (Q): N 124.740 124.740 126.463 -1.723 RESID 62 (Q): HA 4.506 4.506 4.682 -0.176 RESID 62 (Q): C 175.970 175.970 175.291 0.679 RESID 62 (Q): CA 53.660 53.660 53.655 0.005 RESID 62 (Q): CB 31.650 31.650 31.888 -0.238 RESID 62 (Q): H 7.610 7.610 8.162 -0.552 RESID 63 (K): N 120.300 120.300 120.524 -0.224 RESID 63 (K): HA 4.001 4.001 3.841 0.160 RESID 63 (K): C 175.810 175.810 176.837 -1.027 RESID 63 (K): CA 57.790 57.790 57.915 -0.125 RESID 63 (K): CB 32.650 32.650 31.963 0.687 RESID 63 (K): H 8.490 8.490 8.548 -0.058 RESID 64 (E): N 113.950 113.950 119.799 -5.849 RESID 64 (E): HA 3.465 3.465 3.522 -0.057 RESID 64 (E): C 175.250 175.250 175.129 0.121 RESID 64 (E): CA 57.890 57.890 57.276 0.614 RESID 64 (E): CB 25.900 25.900 28.046 -2.146 RESID 64 (E): H 9.280 9.280 8.650 0.630 RESID 65 (S): N 114.730 114.730 115.386 -0.656 RESID 65 (S): HA 4.640 4.640 4.443 0.197 RESID 65 (S): C 172.160 172.160 174.097 -1.937 RESID 65 (S): CA 60.890 60.890 59.447 1.443 RESID 65 (S): CB 64.910 64.910 63.832 1.078 RESID 65 (S): H 7.670 7.670 7.543 0.127 RESID 66 (T): N 117.110 117.110 119.913 -2.803 RESID 66 (T): HA 5.270 5.270 4.602 0.668 RESID 66 (T): C 173.950 173.950 173.302 0.648 RESID 66 (T): CA 62.340 62.340 61.862 0.478 RESID 66 (T): CB 70.080 70.080 69.781 0.299 RESID 66 (T): H 8.730 8.730 8.458 0.272 RESID 67 (L): N 127.110 127.110 127.978 -0.868 RESID 67 (L): HA 5.060 5.060 5.000 0.060 RESID 67 (L): C 175.770 175.770 175.869 -0.099 RESID 67 (L): CA 53.900 53.900 54.000 -0.100 RESID 67 (L): CB 44.260 44.260 43.302 0.958 RESID 67 (L): H 9.410 9.410 8.145 1.266 RESID 68 (H): N 118.380 118.380 123.209 -4.829 RESID 68 (H): HA 5.240 5.240 5.679 -0.439 RESID 68 (H): C 173.150 173.150 174.165 -1.015 RESID 68 (H): CA 55.000 55.000 54.665 0.335 RESID 68 (H): CB 30.530 30.530 33.119 -2.589 RESID 68 (H): H 9.230 9.230 9.093 0.137 RESID 69 (L): N 124.460 124.460 122.661 1.799 RESID 69 (L): HA 5.190 5.190 5.110 0.080 RESID 69 (L): C 175.270 175.270 174.088 1.182 RESID 69 (L): CA 53.890 53.890 54.387 -0.497 RESID 69 (L): CB 44.380 44.380 46.179 -1.799 RESID 69 (L): H 8.340 8.340 7.226 1.114 RESID 70 (V): N 126.940 126.940 119.523 7.417 RESID 70 (V): HA 4.350 4.350 4.661 -0.311 RESID 70 (V): C 174.000 174.000 173.925 0.075 RESID 70 (V): CA 60.800 60.800 59.779 1.021 RESID 70 (V): CB 34.910 34.910 35.739 -0.829 RESID 70 (V): H 9.200 9.200 8.755 0.445 RESID 71 (L): N 123.130 123.130 122.116 1.014 RESID 71 (L): HA 5.060 5.060 4.990 0.070 RESID 71 (L): C 177.830 177.830 177.089 0.741 RESID 71 (L): CA 53.940 53.940 53.714 0.226 RESID 71 (L): CB 42.850 42.850 43.689 -0.839 RESID 71 (L): H 8.120 8.120 8.399 -0.279 RESID 72 (R): N 123.490 123.490 124.810 -1.320 RESID 72 (R): HA 4.301 4.301 4.532 -0.231 RESID 72 (R): C 175.350 175.350 175.549 -0.199 RESID 72 (R): CA 55.610 55.610 55.448 0.162 RESID 72 (R): CB 31.350 31.350 28.835 2.515 RESID 72 (R): H 8.580 8.580 8.547 0.033 N HA C CA CB H RESID 3 (I): -0.503 -0.222 -1.318 0.646 0.817 -0.124 RESID 4 (F): 0.217 0.196 -0.424 -0.178 -0.722 0.443 RESID 5 (V): 1.404 -0.225 0.400 -0.616 -0.683 0.141 RESID 6 (K): -1.241 0.061 1.381 0.284 -1.098 -0.185 RESID 7 (T): -1.436 0.535 1.052 -0.293 0.150 0.083 RESID 8 (L): -1.842 -0.063 1.321 0.335 0.168 0.348 RESID 9 (T): -3.503 0.094 -0.217 -0.777 -1.060 -0.003 RESID 10 (G): -2.332 ----- 0.786 0.749 ----- 0.053 RESID 11 (K): -1.335 -0.023 0.745 -0.124 -0.343 -0.617 RESID 12 (T): 0.784 -0.425 -0.166 1.092 -0.561 0.430 RESID 13 (I): 5.146 -0.042 1.138 -0.415 -1.615 0.794 RESID 14 (T): 2.547 -0.086 0.501 1.222 -0.492 0.301 RESID 15 (L): -1.046 0.072 -1.018 -0.610 2.119 0.253 RESID 16 (E): -3.021 -0.014 -0.029 -0.399 0.360 -0.664 RESID 17 (V): -3.899 -0.020 -0.640 -0.894 1.906 0.362 RESID 18 (E): -2.791 0.214 0.297 -0.420 0.057 -0.835 RESID 19 (P): ----- -0.196 -2.095 0.228 -0.130 ----- RESID 20 (S): -6.793 -0.158 1.106 -1.134 0.118 -1.017 RESID 21 (D): -0.358 0.102 0.417 0.475 -0.610 0.319 RESID 22 (T): -3.554 0.350 0.514 -2.136 1.019 -0.579 RESID 23 (I): -2.522 0.005 1.266 -1.046 -2.100 -0.601 RESID 24 (E): 1.039 0.023 -0.266 0.623 -1.225 1.403 RESID 25 (N): 3.208 0.026 0.312 0.105 0.121 0.102 RESID 26 (V): 2.228 -0.124 0.276 0.588 -0.346 0.306 RESID 27 (K): -0.986 0.415 1.675 -0.193 1.768 0.930 RESID 28 (A): 1.161 0.068 1.224 0.190 -0.626 0.378 RESID 29 (K): 0.189 -0.180 0.910 0.467 0.903 0.381 RESID 30 (I): 0.516 -0.156 1.110 1.019 -0.986 -0.361 RESID 31 (Q): 2.138 -0.134 0.673 0.699 -0.638 0.667 RESID 32 (D): 0.101 -0.096 -0.672 0.561 0.207 -0.453 RESID 33 (K): -3.499 -0.010 -0.078 0.325 0.979 0.037 RESID 34 (E): -1.105 0.116 0.379 -0.251 1.161 0.457 RESID 35 (G): -0.517 ----- -0.118 -0.171 ----- 0.080 RESID 36 (I): 3.532 -0.255 0.121 0.473 0.435 -1.280 RESID 37 (P): ----- -0.393 0.711 0.865 0.514 ----- RESID 38 (P): ----- -0.037 -0.236 0.234 1.256 ----- RESID 39 (D): -2.967 0.033 -0.998 -1.242 -0.780 -0.131 RESID 40 (Q): -1.790 0.206 -0.481 -0.781 0.784 0.229 RESID 41 (Q): -2.577 -0.094 0.870 -0.488 2.754 0.084 RESID 42 (R): -1.644 -0.064 -0.304 -0.045 -0.373 0.095 RESID 43 (L): -2.293 ----- -0.031 -0.330 1.488 0.017 RESID 44 (I): -3.799 0.002 1.938 -1.562 -0.067 0.429 RESID 45 (F): -1.770 0.058 0.180 0.517 0.727 -0.301 RESID 46 (A): 2.460 0.068 -0.288 0.022 0.301 -0.134 RESID 47 (G): -1.438 ----- -0.596 0.264 ----- -0.362 RESID 48 (K): -0.093 0.150 -1.241 -0.715 1.163 0.271 RESID 49 (Q): 0.635 -0.268 -0.214 0.056 -0.988 0.000 RESID 50 (L): 0.617 -0.056 0.802 0.865 -0.159 -0.085 RESID 51 (E): -2.139 0.327 -1.507 -0.883 0.473 0.180 RESID 52 (D): -5.341 -0.095 -0.574 -1.118 0.021 -0.699 RESID 53 (G): 1.828 ----- 0.480 0.344 ----- 1.013 RESID 54 (R): -2.908 0.207 -0.880 -1.187 1.116 -0.068 RESID 55 (T): -4.077 0.612 0.191 -1.751 1.899 -0.194 RESID 56 (L): -3.090 -0.005 1.764 0.327 -1.249 -0.174 RESID 57 (S): 0.660 0.122 2.581 0.536 -0.101 0.273 RESID 58 (D): 1.016 -0.035 0.777 0.528 -0.455 0.049 RESID 59 (Y): 0.464 -0.003 -0.756 0.875 1.537 -0.204 RESID 60 (N): -2.011 -0.043 -0.162 -0.116 0.181 0.229 RESID 61 (I): -1.897 -0.327 -0.678 0.150 -0.927 -0.702 RESID 62 (Q): -1.723 -0.176 0.679 0.005 -0.238 -0.552 RESID 63 (K): -0.224 0.160 -1.027 -0.125 0.687 -0.058 RESID 64 (E): -5.849 -0.057 0.121 0.614 -2.146 0.630 RESID 65 (S): -0.656 0.197 -1.937 1.443 1.078 0.127 RESID 66 (T): -2.803 0.668 0.648 0.478 0.299 0.272 RESID 67 (L): -0.868 0.060 -0.099 -0.100 0.958 1.266 RESID 68 (H): -4.829 -0.439 -1.015 0.335 -2.589 0.137 RESID 69 (L): 1.799 0.080 1.182 -0.497 -1.799 1.114 RESID 70 (V): 7.417 -0.311 0.075 1.021 -0.829 0.445 RESID 71 (L): 1.014 0.070 0.741 0.226 -0.839 -0.279 RESID 72 (R): -1.320 -0.231 -0.199 0.162 2.515 0.033 DATA CS_STAT_INFO N RMS: 2.677 ppm Count: 68 Average Difference: 0.804 +/- 2.572 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 74 Average Difference: -0.031 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.919 ppm Count: 71 Average Difference: -0.167 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 0.725 ppm Count: 71 Average Difference: -0.001 +/- 0.730 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 67 Average Difference: -0.074 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 68 Average Difference: -0.075 +/- 0.512 ppm ############################################################################ For conformer 72: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.459 1.761 RESID 2 (Q): HA 5.249 5.249 5.259 -0.010 RESID 2 (Q): C 175.920 175.920 175.513 0.407 RESID 2 (Q): CA 55.080 55.080 55.008 0.072 RESID 2 (Q): CB 30.760 30.760 30.620 0.140 RESID 2 (Q): H 8.900 8.900 8.406 0.494 RESID 3 (I): N 115.340 115.340 117.865 -2.525 RESID 3 (I): HA 4.213 4.213 4.349 -0.136 RESID 3 (I): C 172.450 172.450 173.568 -1.118 RESID 3 (I): CA 59.570 59.570 59.154 0.416 RESID 3 (I): CB 42.210 42.210 41.027 1.183 RESID 3 (I): H 8.320 8.320 8.336 -0.016 RESID 4 (F): N 118.110 118.110 121.958 -3.848 RESID 4 (F): HA 5.630 5.630 5.092 0.538 RESID 4 (F): C 175.320 175.320 175.232 0.088 RESID 4 (F): CA 55.210 55.210 55.686 -0.476 RESID 4 (F): CB 41.480 41.480 40.546 0.934 RESID 4 (F): H 8.610 8.610 8.665 -0.055 RESID 5 (V): N 121.000 121.000 118.284 2.716 RESID 5 (V): HA 4.725 4.725 5.154 -0.429 RESID 5 (V): C 174.870 174.870 174.705 0.165 RESID 5 (V): CA 60.620 60.620 60.193 0.427 RESID 5 (V): CB 34.230 34.230 33.716 0.514 RESID 5 (V): H 9.300 9.300 8.386 0.914 RESID 6 (K): N 127.520 127.520 129.021 -1.501 RESID 6 (K): HA 5.367 5.367 5.155 0.212 RESID 6 (K): C 177.140 177.140 176.731 0.409 RESID 6 (K): CA 54.520 54.520 54.631 -0.111 RESID 6 (K): CB 35.050 35.050 35.793 -0.743 RESID 6 (K): H 8.820 8.820 9.318 -0.498 RESID 7 (T): N 115.400 115.400 117.053 -1.653 RESID 7 (T): HA 4.970 4.970 4.528 0.442 RESID 7 (T): C 176.910 176.910 176.175 0.735 RESID 7 (T): CA 60.470 60.470 61.814 -1.344 RESID 7 (T): CB 70.630 70.630 70.114 0.516 RESID 7 (T): H 8.730 8.730 8.453 0.277 RESID 8 (L): N 121.330 121.330 121.243 0.087 RESID 8 (L): HA 4.310 4.310 4.557 -0.247 RESID 8 (L): C 178.800 178.800 177.723 1.077 RESID 8 (L): CA 57.580 57.580 56.799 0.781 RESID 8 (L): CB 41.970 41.970 42.287 -0.317 RESID 8 (L): H 9.100 9.100 8.800 0.300 RESID 9 (T): N 105.590 105.590 110.006 -4.416 RESID 9 (T): HA 4.428 4.428 4.356 0.072 RESID 9 (T): C 175.520 175.520 175.650 -0.130 RESID 9 (T): CA 61.400 61.400 62.078 -0.678 RESID 9 (T): CB 69.140 69.140 70.043 -0.904 RESID 9 (T): H 7.630 7.630 7.641 -0.011 RESID 10 (G): N 108.890 108.890 111.640 -2.750 RESID 10 (G): C 174.070 174.070 173.896 0.174 RESID 10 (G): CA 45.460 45.460 44.865 0.595 RESID 10 (G): H 7.810 7.810 7.676 0.134 RESID 11 (K): N 121.600 121.600 122.892 -1.292 RESID 11 (K): HA 4.361 4.361 4.419 -0.058 RESID 11 (K): C 175.940 175.940 175.470 0.470 RESID 11 (K): CA 56.280 56.280 56.142 0.138 RESID 11 (K): CB 33.200 33.200 33.183 0.017 RESID 11 (K): H 7.280 7.280 7.942 -0.662 RESID 12 (T): N 120.440 120.440 121.751 -1.311 RESID 12 (T): HA 5.046 5.046 4.705 0.341 RESID 12 (T): C 174.320 174.320 174.350 -0.030 RESID 12 (T): CA 62.390 62.390 62.042 0.348 RESID 12 (T): CB 69.910 69.910 69.774 0.136 RESID 12 (T): H 8.650 8.650 8.369 0.281 RESID 13 (I): N 127.110 127.110 126.409 0.701 RESID 13 (I): HA 4.544 4.544 4.478 0.066 RESID 13 (I): C 175.220 175.220 175.151 0.069 RESID 13 (I): CA 59.980 59.980 60.407 -0.427 RESID 13 (I): CB 40.950 40.950 40.451 0.499 RESID 13 (I): H 9.450 9.450 8.631 0.819 RESID 14 (T): N 121.520 121.520 120.133 1.387 RESID 14 (T): HA 4.964 4.964 4.693 0.271 RESID 14 (T): C 173.790 173.790 172.894 0.896 RESID 14 (T): CA 61.940 61.940 61.607 0.333 RESID 14 (T): CB 69.650 69.650 68.947 0.703 RESID 14 (T): H 8.710 8.710 8.519 0.191 RESID 15 (L): N 124.800 124.800 128.503 -3.703 RESID 15 (L): HA 4.780 4.780 4.769 0.011 RESID 15 (L): C 174.670 174.670 174.700 -0.030 RESID 15 (L): CA 52.830 52.830 54.205 -1.375 RESID 15 (L): CB 47.070 47.070 44.891 2.179 RESID 15 (L): H 8.710 8.710 8.121 0.589 RESID 16 (E): N 122.160 122.160 124.488 -2.328 RESID 16 (E): HA 4.917 4.917 5.052 -0.135 RESID 16 (E): C 175.860 175.860 175.822 0.038 RESID 16 (E): CA 54.820 54.820 55.662 -0.842 RESID 16 (E): CB 29.450 29.450 30.170 -0.720 RESID 16 (E): H 8.140 8.140 8.749 -0.609 RESID 17 (V): N 117.210 117.210 120.967 -3.757 RESID 17 (V): HA 4.714 4.714 5.020 -0.306 RESID 17 (V): C 174.160 174.160 174.586 -0.426 RESID 17 (V): CA 58.430 58.430 59.010 -0.580 RESID 17 (V): CB 36.400 36.400 35.226 1.174 RESID 17 (V): H 8.900 8.900 8.544 0.356 RESID 18 (E): N 118.990 118.990 118.715 0.275 RESID 18 (E): HA 5.079 5.079 4.863 0.216 RESID 18 (E): C 176.160 176.160 174.868 1.292 RESID 18 (E): CA 52.720 52.720 53.425 -0.705 RESID 18 (E): CB 30.310 30.310 31.266 -0.956 RESID 18 (E): H 8.640 8.640 9.021 -0.381 RESID 19 (P): HA 4.141 4.141 4.168 -0.027 RESID 19 (P): C 175.310 175.310 177.593 -2.283 RESID 19 (P): CA 65.470 65.470 65.856 -0.386 RESID 19 (P): CB 31.950 31.950 32.013 -0.063 RESID 20 (S): N 103.400 103.400 107.172 -3.772 RESID 20 (S): HA 4.370 4.370 4.365 0.005 RESID 20 (S): C 174.660 174.660 174.077 0.583 RESID 20 (S): CA 57.400 57.400 58.047 -0.647 RESID 20 (S): CB 63.370 63.370 63.002 0.368 RESID 20 (S): H 7.040 7.040 7.897 -0.857 RESID 21 (D): N 123.480 123.480 124.882 -1.402 RESID 21 (D): HA 4.695 4.695 4.706 -0.011 RESID 21 (D): C 176.360 176.360 175.825 0.535 RESID 21 (D): CA 55.700 55.700 55.357 0.343 RESID 21 (D): CB 40.800 40.800 41.705 -0.905 RESID 21 (D): H 8.030 8.030 8.149 -0.119 RESID 22 (T): N 108.800 108.800 112.174 -3.374 RESID 22 (T): HA 4.920 4.920 4.619 0.301 RESID 22 (T): C 176.750 176.750 176.117 0.633 RESID 22 (T): CA 59.690 59.690 60.905 -1.215 RESID 22 (T): CB 71.200 71.200 70.716 0.484 RESID 22 (T): H 7.900 7.900 8.327 -0.427 RESID 23 (I): N 121.190 121.190 122.972 -1.782 RESID 23 (I): HA 3.657 3.657 3.709 -0.052 RESID 23 (I): C 179.040 179.040 177.711 1.329 RESID 23 (I): CA 62.260 62.260 62.567 -0.307 RESID 23 (I): CB 34.350 34.350 36.108 -1.758 RESID 23 (I): H 8.560 8.560 8.712 -0.152 RESID 24 (E): N 120.830 120.830 120.911 -0.081 RESID 24 (E): HA 3.917 3.917 3.860 0.057 RESID 24 (E): C 178.640 178.640 178.877 -0.237 RESID 24 (E): CA 60.220 60.220 59.910 0.310 RESID 24 (E): CB 28.280 28.280 29.445 -1.165 RESID 24 (E): H 9.760 9.760 8.199 1.561 RESID 25 (N): N 120.570 120.570 117.150 3.420 RESID 25 (N): HA 4.525 4.525 4.537 -0.012 RESID 25 (N): C 178.380 178.380 177.322 1.058 RESID 25 (N): CA 56.060 56.060 55.500 0.560 RESID 25 (N): CB 38.450 38.450 38.887 -0.437 RESID 25 (N): H 7.920 7.920 7.649 0.271 RESID 26 (V): N 121.710 121.710 119.535 2.175 RESID 26 (V): HA 3.397 3.397 3.890 -0.493 RESID 26 (V): C 177.950 177.950 177.147 0.803 RESID 26 (V): CA 67.660 67.660 64.825 2.835 RESID 26 (V): CB 30.840 30.840 32.620 -1.780 RESID 26 (V): H 8.070 8.070 7.849 0.221 RESID 27 (K): N 118.860 118.860 120.455 -1.595 RESID 27 (K): HA 4.580 4.580 4.104 0.476 RESID 27 (K): C 180.550 180.550 178.833 1.717 RESID 27 (K): CA 59.250 59.250 59.856 -0.606 RESID 27 (K): CB 33.730 33.730 32.144 1.586 RESID 27 (K): H 8.560 8.560 8.024 0.536 RESID 28 (A): N 123.440 123.440 120.564 2.876 RESID 28 (A): HA 4.160 4.160 3.983 0.177 RESID 28 (A): C 180.300 180.300 179.108 1.192 RESID 28 (A): CA 55.370 55.370 55.351 0.019 RESID 28 (A): CB 17.710 17.710 18.347 -0.637 RESID 28 (A): H 8.060 8.060 7.892 0.168 RESID 29 (K): N 119.940 119.940 119.225 0.715 RESID 29 (K): HA 4.207 4.207 4.021 0.186 RESID 29 (K): C 180.320 180.320 179.141 1.179 RESID 29 (K): CA 59.650 59.650 59.221 0.429 RESID 29 (K): CB 33.290 33.290 32.319 0.971 RESID 29 (K): H 7.850 7.850 7.590 0.260 RESID 30 (I): N 121.080 121.080 120.997 0.083 RESID 30 (I): HA 3.507 3.507 3.586 -0.079 RESID 30 (I): C 178.310 178.310 177.326 0.984 RESID 30 (I): CA 66.150 66.150 65.654 0.496 RESID 30 (I): CB 36.800 36.800 37.715 -0.915 RESID 30 (I): H 8.280 8.280 8.157 0.123 RESID 31 (Q): N 123.490 123.490 120.513 2.977 RESID 31 (Q): HA 3.829 3.829 3.809 0.020 RESID 31 (Q): C 178.890 178.890 178.084 0.806 RESID 31 (Q): CA 60.000 60.000 59.346 0.654 RESID 31 (Q): CB 27.720 27.720 28.505 -0.785 RESID 31 (Q): H 8.580 8.580 8.227 0.353 RESID 32 (D): N 119.360 119.360 117.898 1.462 RESID 32 (D): HA 4.354 4.354 4.450 -0.096 RESID 32 (D): C 177.250 177.250 178.390 -1.140 RESID 32 (D): CA 57.190 57.190 56.551 0.639 RESID 32 (D): CB 40.580 40.580 40.951 -0.371 RESID 32 (D): H 8.010 8.010 8.219 -0.209 RESID 33 (K): N 115.130 115.130 116.609 -1.479 RESID 33 (K): HA 4.337 4.337 4.477 -0.140 RESID 33 (K): C 177.870 177.870 177.178 0.692 RESID 33 (K): CA 58.050 58.050 57.325 0.725 RESID 33 (K): CB 34.170 34.170 33.735 0.435 RESID 33 (K): H 7.430 7.430 7.510 -0.080 RESID 34 (E): N 113.870 113.870 115.761 -1.891 RESID 34 (E): HA 4.625 4.625 4.487 0.138 RESID 34 (E): C 177.840 177.840 176.564 1.276 RESID 34 (E): CA 55.170 55.170 55.761 -0.591 RESID 34 (E): CB 32.660 32.660 31.412 1.248 RESID 34 (E): H 8.740 8.740 8.403 0.337 RESID 35 (G): N 108.650 108.650 109.552 -0.902 RESID 35 (G): C 173.960 173.960 174.380 -0.420 RESID 35 (G): CA 46.080 46.080 46.272 -0.192 RESID 35 (G): H 8.530 8.530 7.943 0.587 RESID 36 (I): N 119.880 119.880 117.093 2.787 RESID 36 (I): HA 4.445 4.445 4.477 -0.032 RESID 36 (I): C 173.590 173.590 173.736 -0.146 RESID 36 (I): CA 57.750 57.750 57.449 0.301 RESID 36 (I): CB 40.580 40.580 39.229 1.351 RESID 36 (I): H 6.150 6.150 7.449 -1.299 RESID 37 (P): HA 4.634 4.634 4.801 -0.167 RESID 37 (P): C 176.940 176.940 175.925 1.015 RESID 37 (P): CA 61.660 61.660 61.123 0.537 RESID 37 (P): CB 31.850 31.850 31.317 0.533 RESID 38 (P): HA 4.117 4.117 4.265 -0.148 RESID 38 (P): C 178.320 178.320 178.043 0.277 RESID 38 (P): CA 66.260 66.260 65.293 0.967 RESID 38 (P): CB 32.890 32.890 31.948 0.942 RESID 39 (D): N 113.380 113.380 117.450 -4.070 RESID 39 (D): HA 4.430 4.430 4.398 0.032 RESID 39 (D): C 177.090 177.090 177.962 -0.872 RESID 39 (D): CA 55.640 55.640 56.751 -1.111 RESID 39 (D): CB 39.540 39.540 40.598 -1.058 RESID 39 (D): H 8.550 8.550 8.798 -0.248 RESID 40 (Q): N 116.780 116.780 118.003 -1.223 RESID 40 (Q): HA 4.464 4.464 4.187 0.277 RESID 40 (Q): C 175.380 175.380 176.179 -0.799 RESID 40 (Q): CA 55.640 55.640 56.845 -1.205 RESID 40 (Q): CB 30.140 30.140 29.073 1.067 RESID 40 (Q): H 7.820 7.820 7.882 -0.062 RESID 41 (Q): N 117.720 117.720 118.589 -0.869 RESID 41 (Q): HA 4.244 4.244 4.426 -0.182 RESID 41 (Q): C 176.300 176.300 174.904 1.396 RESID 41 (Q): CA 56.470 56.470 55.424 1.046 RESID 41 (Q): CB 31.650 31.650 29.503 2.147 RESID 41 (Q): H 7.480 7.480 7.363 0.117 RESID 42 (R): N 122.680 122.680 126.696 -4.016 RESID 42 (R): HA 4.500 4.500 4.512 -0.012 RESID 42 (R): C 174.050 174.050 174.183 -0.133 RESID 42 (R): CA 55.050 55.050 55.014 0.036 RESID 42 (R): CB 31.750 31.750 31.678 0.072 RESID 42 (R): H 8.530 8.530 8.346 0.184 RESID 43 (L): N 124.040 124.040 128.004 -3.964 RESID 43 (L): C 175.290 175.290 175.747 -0.457 RESID 43 (L): CA 52.980 52.980 53.505 -0.525 RESID 43 (L): CB 45.790 45.790 44.202 1.588 RESID 43 (L): H 8.820 8.820 8.691 0.129 RESID 44 (I): N 121.920 121.920 122.862 -0.942 RESID 44 (I): HA 4.992 4.992 5.118 -0.126 RESID 44 (I): C 176.060 176.060 174.540 1.520 RESID 44 (I): CA 58.980 58.980 60.049 -1.069 RESID 44 (I): CB 41.420 41.420 41.402 0.018 RESID 44 (I): H 9.030 9.030 8.471 0.559 RESID 45 (F): N 125.390 125.390 127.313 -1.923 RESID 45 (F): HA 5.045 5.045 4.983 0.062 RESID 45 (F): C 174.470 174.470 174.415 0.055 RESID 45 (F): CA 57.020 57.020 56.626 0.394 RESID 45 (F): CB 43.760 43.760 43.095 0.665 RESID 45 (F): H 8.830 8.830 8.480 0.350 RESID 46 (A): N 132.200 132.200 128.631 3.569 RESID 46 (A): HA 3.690 3.690 3.695 -0.005 RESID 46 (A): C 177.290 177.290 177.753 -0.463 RESID 46 (A): CA 52.540 52.540 52.598 -0.058 RESID 46 (A): CB 16.570 16.570 16.816 -0.246 RESID 46 (A): H 8.810 8.810 8.800 0.010 RESID 47 (G): N 102.340 102.340 104.684 -2.344 RESID 47 (G): C 173.810 173.810 174.247 -0.437 RESID 47 (G): CA 45.350 45.350 44.849 0.501 RESID 47 (G): H 8.130 8.130 8.592 -0.462 RESID 48 (K): N 121.570 121.570 121.075 0.495 RESID 48 (K): HA 4.622 4.622 4.745 -0.123 RESID 48 (K): C 174.700 174.700 175.076 -0.376 RESID 48 (K): CA 54.550 54.550 54.820 -0.270 RESID 48 (K): CB 34.530 34.530 34.729 -0.199 RESID 48 (K): H 7.980 7.980 7.774 0.205 RESID 49 (Q): N 122.410 122.410 120.821 1.589 RESID 49 (Q): HA 4.560 4.560 4.670 -0.110 RESID 49 (Q): C 175.670 175.670 175.355 0.315 RESID 49 (Q): CA 55.740 55.740 56.023 -0.283 RESID 49 (Q): CB 29.000 29.000 29.457 -0.457 RESID 49 (Q): H 8.600 8.600 8.307 0.293 RESID 50 (L): N 125.520 125.520 124.803 0.717 RESID 50 (L): HA 4.090 4.090 4.289 -0.199 RESID 50 (L): C 176.660 176.660 176.671 -0.011 RESID 50 (L): CA 54.240 54.240 54.079 0.161 RESID 50 (L): CB 41.570 41.570 42.700 -1.130 RESID 50 (L): H 8.530 8.530 8.552 -0.022 RESID 51 (E): N 122.940 122.940 121.778 1.162 RESID 51 (E): HA 4.488 4.488 4.504 -0.016 RESID 51 (E): C 175.870 175.870 176.399 -0.529 RESID 51 (E): CA 55.960 55.960 55.907 0.053 RESID 51 (E): CB 31.570 31.570 30.911 0.659 RESID 51 (E): H 8.400 8.400 8.382 0.018 RESID 52 (D): N 120.030 120.030 125.164 -5.134 RESID 52 (D): HA 4.359 4.359 4.480 -0.121 RESID 52 (D): C 177.330 177.330 178.031 -0.701 RESID 52 (D): CA 56.960 56.960 57.936 -0.976 RESID 52 (D): CB 40.850 40.850 40.898 -0.048 RESID 52 (D): H 8.160 8.160 8.887 -0.727 RESID 53 (G): N 106.660 106.660 105.442 1.218 RESID 53 (G): C 174.870 174.870 174.422 0.448 RESID 53 (G): CA 45.170 45.170 44.984 0.186 RESID 53 (G): H 9.390 9.390 8.359 1.031 RESID 54 (R): N 119.050 119.050 121.615 -2.565 RESID 54 (R): HA 4.695 4.695 4.507 0.188 RESID 54 (R): C 175.350 175.350 175.413 -0.063 RESID 54 (R): CA 54.390 54.390 55.082 -0.692 RESID 54 (R): CB 32.650 32.650 31.759 0.891 RESID 54 (R): H 7.460 7.460 7.620 -0.160 RESID 55 (T): N 108.400 108.400 113.717 -5.317 RESID 55 (T): HA 5.240 5.240 4.798 0.442 RESID 55 (T): C 176.560 176.560 176.789 -0.229 RESID 55 (T): CA 59.690 59.690 60.278 -0.588 RESID 55 (T): CB 72.260 72.260 69.984 2.276 RESID 55 (T): H 8.730 8.730 8.607 0.123 RESID 56 (L): N 117.920 117.920 122.367 -4.447 RESID 56 (L): HA 4.060 4.060 3.958 0.102 RESID 56 (L): C 180.810 180.810 178.742 2.068 RESID 56 (L): CA 58.710 58.710 58.714 -0.004 RESID 56 (L): CB 40.370 40.370 41.083 -0.713 RESID 56 (L): H 8.140 8.140 8.327 -0.187 RESID 57 (S): N 113.330 113.330 112.248 1.082 RESID 57 (S): HA 4.370 4.370 4.210 0.160 RESID 57 (S): C 178.310 178.310 176.232 2.078 RESID 57 (S): CA 61.080 61.080 60.673 0.407 RESID 57 (S): CB 62.530 62.530 62.465 0.065 RESID 57 (S): H 8.470 8.470 7.696 0.774 RESID 58 (D): N 124.190 124.190 121.085 3.105 RESID 58 (D): HA 4.296 4.296 4.348 -0.052 RESID 58 (D): C 177.400 177.400 176.826 0.574 RESID 58 (D): CA 57.180 57.180 56.489 0.691 RESID 58 (D): CB 40.100 40.100 40.753 -0.653 RESID 58 (D): H 7.930 7.930 8.034 -0.104 RESID 59 (Y): N 115.510 115.510 115.687 -0.177 RESID 59 (Y): HA 4.670 4.670 4.750 -0.080 RESID 59 (Y): C 174.700 174.700 174.663 0.037 RESID 59 (Y): CA 58.250 58.250 56.792 1.458 RESID 59 (Y): CB 40.070 40.070 39.389 0.680 RESID 59 (Y): H 7.250 7.250 7.164 0.086 RESID 60 (N): N 115.900 115.900 116.239 -0.339 RESID 60 (N): HA 4.355 4.355 4.380 -0.025 RESID 60 (N): C 174.340 174.340 174.574 -0.234 RESID 60 (N): CA 54.120 54.120 53.996 0.124 RESID 60 (N): CB 37.410 37.410 37.096 0.314 RESID 60 (N): H 8.150 8.150 7.978 0.172 RESID 61 (I): N 118.600 118.600 120.082 -1.482 RESID 61 (I): HA 3.393 3.393 3.733 -0.340 RESID 61 (I): C 174.610 174.610 175.115 -0.505 RESID 61 (I): CA 62.420 62.420 61.373 1.047 RESID 61 (I): CB 36.740 36.740 37.543 -0.803 RESID 61 (I): H 7.250 7.250 7.527 -0.277 RESID 62 (Q): N 124.740 124.740 125.424 -0.684 RESID 62 (Q): HA 4.506 4.506 4.746 -0.240 RESID 62 (Q): C 175.970 175.970 175.467 0.503 RESID 62 (Q): CA 53.660 53.660 53.228 0.432 RESID 62 (Q): CB 31.650 31.650 31.812 -0.162 RESID 62 (Q): H 7.610 7.610 7.815 -0.205 RESID 63 (K): N 120.300 120.300 119.929 0.371 RESID 63 (K): HA 4.001 4.001 4.159 -0.158 RESID 63 (K): C 175.810 175.810 177.030 -1.220 RESID 63 (K): CA 57.790 57.790 57.751 0.039 RESID 63 (K): CB 32.650 32.650 31.771 0.879 RESID 63 (K): H 8.490 8.490 8.542 -0.052 RESID 64 (E): N 113.950 113.950 120.970 -7.020 RESID 64 (E): HA 3.465 3.465 3.764 -0.299 RESID 64 (E): C 175.250 175.250 175.769 -0.519 RESID 64 (E): CA 57.890 57.890 57.787 0.103 RESID 64 (E): CB 25.900 25.900 27.733 -1.833 RESID 64 (E): H 9.280 9.280 9.064 0.216 RESID 65 (S): N 114.730 114.730 113.733 0.997 RESID 65 (S): HA 4.640 4.640 4.743 -0.103 RESID 65 (S): C 172.160 172.160 174.190 -2.030 RESID 65 (S): CA 60.890 60.890 58.936 1.954 RESID 65 (S): CB 64.910 64.910 65.309 -0.399 RESID 65 (S): H 7.670 7.670 7.524 0.146 RESID 66 (T): N 117.110 117.110 118.833 -1.723 RESID 66 (T): HA 5.270 5.270 5.249 0.021 RESID 66 (T): C 173.950 173.950 173.995 -0.045 RESID 66 (T): CA 62.340 62.340 61.568 0.772 RESID 66 (T): CB 70.080 70.080 69.955 0.125 RESID 66 (T): H 8.730 8.730 8.487 0.243 RESID 67 (L): N 127.110 127.110 128.314 -1.204 RESID 67 (L): HA 5.060 5.060 4.999 0.061 RESID 67 (L): C 175.770 175.770 175.758 0.012 RESID 67 (L): CA 53.900 53.900 53.604 0.296 RESID 67 (L): CB 44.260 44.260 43.960 0.300 RESID 67 (L): H 9.410 9.410 9.097 0.313 RESID 68 (H): N 118.380 118.380 122.300 -3.920 RESID 68 (H): HA 5.240 5.240 5.245 -0.005 RESID 68 (H): C 173.150 173.150 173.750 -0.600 RESID 68 (H): CA 55.000 55.000 54.793 0.207 RESID 68 (H): CB 30.530 30.530 32.513 -1.983 RESID 68 (H): H 9.230 9.230 8.401 0.829 RESID 69 (L): N 124.460 124.460 126.700 -2.240 RESID 69 (L): HA 5.190 5.190 5.102 0.088 RESID 69 (L): C 175.270 175.270 174.049 1.221 RESID 69 (L): CA 53.890 53.890 53.769 0.121 RESID 69 (L): CB 44.380 44.380 45.153 -0.773 RESID 69 (L): H 8.340 8.340 8.658 -0.318 RESID 70 (V): N 126.940 126.940 125.859 1.081 RESID 70 (V): HA 4.350 4.350 4.218 0.132 RESID 70 (V): C 174.000 174.000 174.676 -0.676 RESID 70 (V): CA 60.800 60.800 60.790 0.010 RESID 70 (V): CB 34.910 34.910 32.376 2.534 RESID 70 (V): H 9.200 9.200 8.449 0.751 RESID 71 (L): N 123.130 123.130 128.315 -5.185 RESID 71 (L): HA 5.060 5.060 4.851 0.209 RESID 71 (L): C 177.830 177.830 176.796 1.034 RESID 71 (L): CA 53.940 53.940 54.532 -0.592 RESID 71 (L): CB 42.850 42.850 43.184 -0.334 RESID 71 (L): H 8.120 8.120 8.609 -0.489 RESID 72 (R): N 123.490 123.490 126.153 -2.663 RESID 72 (R): HA 4.301 4.301 4.497 -0.196 RESID 72 (R): C 175.350 175.350 175.588 -0.238 RESID 72 (R): CA 55.610 55.610 55.221 0.389 RESID 72 (R): CB 31.350 31.350 29.510 1.840 RESID 72 (R): H 8.580 8.580 8.353 0.227 N HA C CA CB H RESID 3 (I): -2.525 -0.136 -1.118 0.416 1.183 -0.016 RESID 4 (F): -3.848 0.538 0.088 -0.476 0.934 -0.055 RESID 5 (V): 2.716 -0.429 0.165 0.427 0.514 0.914 RESID 6 (K): -1.501 0.212 0.409 -0.111 -0.743 -0.498 RESID 7 (T): -1.653 0.442 0.735 -1.344 0.516 0.277 RESID 8 (L): 0.087 -0.247 1.077 0.781 -0.317 0.300 RESID 9 (T): -4.416 0.072 -0.130 -0.678 -0.904 -0.011 RESID 10 (G): -2.750 ----- 0.174 0.595 ----- 0.134 RESID 11 (K): -1.292 -0.058 0.470 0.138 0.017 -0.662 RESID 12 (T): -1.311 0.341 -0.030 0.348 0.136 0.281 RESID 13 (I): 0.701 0.066 0.069 -0.427 0.499 0.819 RESID 14 (T): 1.387 0.271 0.896 0.333 0.703 0.191 RESID 15 (L): -3.703 0.011 -0.030 -1.375 2.179 0.589 RESID 16 (E): -2.328 -0.135 0.038 -0.842 -0.720 -0.609 RESID 17 (V): -3.757 -0.306 -0.426 -0.580 1.174 0.356 RESID 18 (E): 0.275 0.216 1.292 -0.705 -0.956 -0.381 RESID 19 (P): ----- -0.027 -2.283 -0.386 -0.063 ----- RESID 20 (S): -3.772 0.005 0.583 -0.647 0.368 -0.857 RESID 21 (D): -1.402 -0.011 0.535 0.343 -0.905 -0.119 RESID 22 (T): -3.374 0.301 0.633 -1.215 0.484 -0.427 RESID 23 (I): -1.782 -0.052 1.329 -0.307 -1.758 -0.152 RESID 24 (E): -0.081 0.057 -0.237 0.310 -1.165 1.561 RESID 25 (N): 3.420 -0.012 1.058 0.560 -0.437 0.271 RESID 26 (V): 2.175 -0.493 0.803 2.835 -1.780 0.221 RESID 27 (K): -1.595 0.476 1.717 -0.606 1.586 0.536 RESID 28 (A): 2.876 0.177 1.192 0.019 -0.637 0.168 RESID 29 (K): 0.715 0.186 1.179 0.429 0.971 0.260 RESID 30 (I): 0.083 -0.079 0.984 0.496 -0.915 0.123 RESID 31 (Q): 2.977 0.020 0.806 0.654 -0.785 0.353 RESID 32 (D): 1.462 -0.096 -1.140 0.639 -0.371 -0.209 RESID 33 (K): -1.479 -0.140 0.692 0.725 0.435 -0.080 RESID 34 (E): -1.891 0.138 1.276 -0.591 1.248 0.337 RESID 35 (G): -0.902 ----- -0.420 -0.192 ----- 0.587 RESID 36 (I): 2.787 -0.032 -0.146 0.301 1.351 -1.299 RESID 37 (P): ----- -0.167 1.015 0.537 0.533 ----- RESID 38 (P): ----- -0.148 0.277 0.967 0.942 ----- RESID 39 (D): -4.070 0.032 -0.872 -1.111 -1.058 -0.248 RESID 40 (Q): -1.223 0.277 -0.799 -1.205 1.067 -0.062 RESID 41 (Q): -0.869 -0.182 1.396 1.046 2.147 0.117 RESID 42 (R): -4.016 -0.012 -0.133 0.036 0.072 0.184 RESID 43 (L): -3.964 ----- -0.457 -0.525 1.588 0.129 RESID 44 (I): -0.942 -0.126 1.520 -1.069 0.018 0.559 RESID 45 (F): -1.923 0.062 0.055 0.394 0.665 0.350 RESID 46 (A): 3.569 -0.005 -0.463 -0.058 -0.246 0.010 RESID 47 (G): -2.344 ----- -0.437 0.501 ----- -0.462 RESID 48 (K): 0.495 -0.123 -0.376 -0.270 -0.199 0.205 RESID 49 (Q): 1.589 -0.110 0.315 -0.283 -0.457 0.293 RESID 50 (L): 0.717 -0.199 -0.011 0.161 -1.130 -0.022 RESID 51 (E): 1.162 -0.016 -0.529 0.053 0.659 0.018 RESID 52 (D): -5.134 -0.121 -0.701 -0.976 -0.048 -0.727 RESID 53 (G): 1.218 ----- 0.448 0.186 ----- 1.031 RESID 54 (R): -2.565 0.188 -0.063 -0.692 0.891 -0.160 RESID 55 (T): -5.317 0.442 -0.229 -0.588 2.276 0.123 RESID 56 (L): -4.447 0.102 2.068 -0.004 -0.713 -0.187 RESID 57 (S): 1.082 0.160 2.078 0.407 0.065 0.774 RESID 58 (D): 3.105 -0.052 0.574 0.691 -0.653 -0.104 RESID 59 (Y): -0.177 -0.080 0.037 1.458 0.680 0.086 RESID 60 (N): -0.339 -0.025 -0.234 0.124 0.314 0.172 RESID 61 (I): -1.482 -0.340 -0.505 1.047 -0.803 -0.277 RESID 62 (Q): -0.684 -0.240 0.503 0.432 -0.162 -0.205 RESID 63 (K): 0.371 -0.158 -1.220 0.039 0.879 -0.052 RESID 64 (E): -7.020 -0.299 -0.519 0.103 -1.833 0.216 RESID 65 (S): 0.997 -0.103 -2.030 1.954 -0.399 0.146 RESID 66 (T): -1.723 0.021 -0.045 0.772 0.125 0.243 RESID 67 (L): -1.204 0.061 0.012 0.296 0.300 0.313 RESID 68 (H): -3.920 -0.005 -0.600 0.207 -1.983 0.829 RESID 69 (L): -2.240 0.088 1.221 0.121 -0.773 -0.318 RESID 70 (V): 1.081 0.132 -0.676 0.010 2.534 0.751 RESID 71 (L): -5.185 0.209 1.034 -0.592 -0.334 -0.489 RESID 72 (R): -2.663 -0.196 -0.238 0.389 1.840 0.227 DATA CS_STAT_INFO N RMS: 2.633 ppm Count: 68 Average Difference: 1.029 +/- 2.441 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 74 Average Difference: -0.033 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.876 ppm Count: 71 Average Difference: -0.198 +/- 0.860 ppm DATA CS_STAT_INFO CA RMS: 0.741 ppm Count: 71 Average Difference: -0.063 +/- 0.744 ppm DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 67 Average Difference: -0.131 +/- 1.026 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 68 Average Difference: -0.101 +/- 0.465 ppm ############################################################################ For conformer 73: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.464 0.756 RESID 2 (Q): HA 5.249 5.249 4.530 0.719 RESID 2 (Q): C 175.920 175.920 174.546 1.374 RESID 2 (Q): CA 55.080 55.080 55.972 -0.892 RESID 2 (Q): CB 30.760 30.760 29.643 1.117 RESID 2 (Q): H 8.900 8.900 8.486 0.414 RESID 3 (I): N 115.340 115.340 116.605 -1.265 RESID 3 (I): HA 4.213 4.213 4.183 0.030 RESID 3 (I): C 172.450 172.450 173.363 -0.913 RESID 3 (I): CA 59.570 59.570 59.627 -0.057 RESID 3 (I): CB 42.210 42.210 41.637 0.573 RESID 3 (I): H 8.320 8.320 8.229 0.091 RESID 4 (F): N 118.110 118.110 120.444 -2.334 RESID 4 (F): HA 5.630 5.630 5.413 0.217 RESID 4 (F): C 175.320 175.320 174.967 0.353 RESID 4 (F): CA 55.210 55.210 55.565 -0.355 RESID 4 (F): CB 41.480 41.480 42.278 -0.798 RESID 4 (F): H 8.610 8.610 8.354 0.256 RESID 5 (V): N 121.000 121.000 122.621 -1.621 RESID 5 (V): HA 4.725 4.725 4.836 -0.111 RESID 5 (V): C 174.870 174.870 175.372 -0.502 RESID 5 (V): CA 60.620 60.620 61.517 -0.897 RESID 5 (V): CB 34.230 34.230 33.214 1.016 RESID 5 (V): H 9.300 9.300 8.825 0.475 RESID 6 (K): N 127.520 127.520 127.670 -0.150 RESID 6 (K): HA 5.367 5.367 5.300 0.067 RESID 6 (K): C 177.140 177.140 176.827 0.313 RESID 6 (K): CA 54.520 54.520 54.694 -0.174 RESID 6 (K): CB 35.050 35.050 35.178 -0.128 RESID 6 (K): H 8.820 8.820 9.079 -0.259 RESID 7 (T): N 115.400 115.400 113.477 1.923 RESID 7 (T): HA 4.970 4.970 4.447 0.523 RESID 7 (T): C 176.910 176.910 176.654 0.256 RESID 7 (T): CA 60.470 60.470 61.580 -1.110 RESID 7 (T): CB 70.630 70.630 70.052 0.578 RESID 7 (T): H 8.730 8.730 8.139 0.591 RESID 8 (L): N 121.330 121.330 121.967 -0.637 RESID 8 (L): HA 4.310 4.310 4.149 0.161 RESID 8 (L): C 178.800 178.800 177.780 1.020 RESID 8 (L): CA 57.580 57.580 57.651 -0.071 RESID 8 (L): CB 41.970 41.970 41.958 0.012 RESID 8 (L): H 9.100 9.100 8.710 0.390 RESID 9 (T): N 105.590 105.590 106.914 -1.324 RESID 9 (T): HA 4.428 4.428 4.323 0.105 RESID 9 (T): C 175.520 175.520 175.502 0.018 RESID 9 (T): CA 61.400 61.400 61.846 -0.446 RESID 9 (T): CB 69.140 69.140 69.011 0.129 RESID 9 (T): H 7.630 7.630 7.712 -0.082 RESID 10 (G): N 108.890 108.890 111.413 -2.523 RESID 10 (G): C 174.070 174.070 173.524 0.546 RESID 10 (G): CA 45.460 45.460 44.725 0.735 RESID 10 (G): H 7.810 7.810 7.782 0.028 RESID 11 (K): N 121.600 121.600 121.599 0.001 RESID 11 (K): HA 4.361 4.361 4.508 -0.147 RESID 11 (K): C 175.940 175.940 175.478 0.462 RESID 11 (K): CA 56.280 56.280 55.936 0.344 RESID 11 (K): CB 33.200 33.200 33.464 -0.264 RESID 11 (K): H 7.280 7.280 7.702 -0.422 RESID 12 (T): N 120.440 120.440 117.896 2.544 RESID 12 (T): HA 5.046 5.046 4.562 0.484 RESID 12 (T): C 174.320 174.320 174.539 -0.219 RESID 12 (T): CA 62.390 62.390 62.157 0.233 RESID 12 (T): CB 69.910 69.910 69.468 0.442 RESID 12 (T): H 8.650 8.650 8.335 0.315 RESID 13 (I): N 127.110 127.110 125.954 1.156 RESID 13 (I): HA 4.544 4.544 4.621 -0.077 RESID 13 (I): C 175.220 175.220 174.650 0.570 RESID 13 (I): CA 59.980 59.980 60.491 -0.511 RESID 13 (I): CB 40.950 40.950 40.866 0.084 RESID 13 (I): H 9.450 9.450 8.854 0.596 RESID 14 (T): N 121.520 121.520 123.347 -1.827 RESID 14 (T): HA 4.964 4.964 4.922 0.042 RESID 14 (T): C 173.790 173.790 173.690 0.100 RESID 14 (T): CA 61.940 61.940 61.816 0.124 RESID 14 (T): CB 69.650 69.650 69.768 -0.118 RESID 14 (T): H 8.710 8.710 8.430 0.281 RESID 15 (L): N 124.800 124.800 127.821 -3.021 RESID 15 (L): HA 4.780 4.780 4.763 0.017 RESID 15 (L): C 174.670 174.670 175.221 -0.551 RESID 15 (L): CA 52.830 52.830 53.606 -0.776 RESID 15 (L): CB 47.070 47.070 45.503 1.567 RESID 15 (L): H 8.710 8.710 8.874 -0.164 RESID 16 (E): N 122.160 122.160 123.763 -1.603 RESID 16 (E): HA 4.917 4.917 4.538 0.379 RESID 16 (E): C 175.860 175.860 175.440 0.420 RESID 16 (E): CA 54.820 54.820 55.445 -0.625 RESID 16 (E): CB 29.450 29.450 30.271 -0.821 RESID 16 (E): H 8.140 8.140 8.526 -0.386 RESID 17 (V): N 117.210 117.210 121.379 -4.169 RESID 17 (V): HA 4.714 4.714 4.584 0.130 RESID 17 (V): C 174.160 174.160 174.435 -0.275 RESID 17 (V): CA 58.430 58.430 59.193 -0.763 RESID 17 (V): CB 36.400 36.400 36.020 0.380 RESID 17 (V): H 8.900 8.900 8.001 0.899 RESID 18 (E): N 118.990 118.990 117.398 1.592 RESID 18 (E): HA 5.079 5.079 4.751 0.328 RESID 18 (E): C 176.160 176.160 174.707 1.453 RESID 18 (E): CA 52.720 52.720 52.840 -0.120 RESID 18 (E): CB 30.310 30.310 30.844 -0.534 RESID 18 (E): H 8.640 8.640 7.939 0.701 RESID 19 (P): HA 4.141 4.141 4.281 -0.140 RESID 19 (P): C 175.310 175.310 178.053 -2.743 RESID 19 (P): CA 65.470 65.470 65.102 0.368 RESID 19 (P): CB 31.950 31.950 31.728 0.222 RESID 20 (S): N 103.400 103.400 111.805 -8.405 RESID 20 (S): HA 4.370 4.370 4.272 0.098 RESID 20 (S): C 174.660 174.660 174.175 0.485 RESID 20 (S): CA 57.400 57.400 59.458 -2.058 RESID 20 (S): CB 63.370 63.370 63.014 0.356 RESID 20 (S): H 7.040 7.040 8.229 -1.189 RESID 21 (D): N 123.480 123.480 123.078 0.402 RESID 21 (D): HA 4.695 4.695 4.534 0.161 RESID 21 (D): C 176.360 176.360 175.501 0.859 RESID 21 (D): CA 55.700 55.700 55.298 0.402 RESID 21 (D): CB 40.800 40.800 41.630 -0.830 RESID 21 (D): H 8.030 8.030 7.649 0.381 RESID 22 (T): N 108.800 108.800 114.424 -5.624 RESID 22 (T): HA 4.920 4.920 4.393 0.527 RESID 22 (T): C 176.750 176.750 175.745 1.005 RESID 22 (T): CA 59.690 59.690 60.930 -1.240 RESID 22 (T): CB 71.200 71.200 70.356 0.844 RESID 22 (T): H 7.900 7.900 8.164 -0.264 RESID 23 (I): N 121.190 121.190 122.501 -1.311 RESID 23 (I): HA 3.657 3.657 3.859 -0.202 RESID 23 (I): C 179.040 179.040 177.552 1.488 RESID 23 (I): CA 62.260 62.260 62.931 -0.671 RESID 23 (I): CB 34.350 34.350 36.549 -2.199 RESID 23 (I): H 8.560 8.560 8.798 -0.238 RESID 24 (E): N 120.830 120.830 120.502 0.328 RESID 24 (E): HA 3.917 3.917 3.906 0.011 RESID 24 (E): C 178.640 178.640 178.559 0.081 RESID 24 (E): CA 60.220 60.220 59.820 0.400 RESID 24 (E): CB 28.280 28.280 28.786 -0.506 RESID 24 (E): H 9.760 9.760 8.626 1.134 RESID 25 (N): N 120.570 120.570 118.748 1.822 RESID 25 (N): HA 4.525 4.525 4.561 -0.036 RESID 25 (N): C 178.380 178.380 177.451 0.929 RESID 25 (N): CA 56.060 56.060 55.426 0.634 RESID 25 (N): CB 38.450 38.450 38.136 0.314 RESID 25 (N): H 7.920 7.920 8.163 -0.243 RESID 26 (V): N 121.710 121.710 120.878 0.832 RESID 26 (V): HA 3.397 3.397 3.718 -0.321 RESID 26 (V): C 177.950 177.950 177.363 0.587 RESID 26 (V): CA 67.660 67.660 65.665 1.996 RESID 26 (V): CB 30.840 30.840 31.897 -1.057 RESID 26 (V): H 8.070 8.070 8.034 0.036 RESID 27 (K): N 118.860 118.860 120.230 -1.370 RESID 27 (K): HA 4.580 4.580 4.237 0.343 RESID 27 (K): C 180.550 180.550 178.705 1.845 RESID 27 (K): CA 59.250 59.250 59.446 -0.196 RESID 27 (K): CB 33.730 33.730 32.484 1.246 RESID 27 (K): H 8.560 8.560 8.430 0.130 RESID 28 (A): N 123.440 123.440 123.034 0.406 RESID 28 (A): HA 4.160 4.160 3.884 0.276 RESID 28 (A): C 180.300 180.300 179.311 0.989 RESID 28 (A): CA 55.370 55.370 55.430 -0.060 RESID 28 (A): CB 17.710 17.710 18.167 -0.457 RESID 28 (A): H 8.060 8.060 7.992 0.068 RESID 29 (K): N 119.940 119.940 118.055 1.885 RESID 29 (K): HA 4.207 4.207 3.969 0.238 RESID 29 (K): C 180.320 180.320 179.157 1.163 RESID 29 (K): CA 59.650 59.650 59.459 0.191 RESID 29 (K): CB 33.290 33.290 32.220 1.070 RESID 29 (K): H 7.850 7.850 8.000 -0.150 RESID 30 (I): N 121.080 121.080 119.506 1.574 RESID 30 (I): HA 3.507 3.507 3.774 -0.267 RESID 30 (I): C 178.310 178.310 177.791 0.519 RESID 30 (I): CA 66.150 66.150 63.585 2.565 RESID 30 (I): CB 36.800 36.800 37.115 -0.315 RESID 30 (I): H 8.280 8.280 7.739 0.541 RESID 31 (Q): N 123.490 123.490 120.736 2.754 RESID 31 (Q): HA 3.829 3.829 3.913 -0.085 RESID 31 (Q): C 178.890 178.890 178.434 0.456 RESID 31 (Q): CA 60.000 60.000 59.489 0.511 RESID 31 (Q): CB 27.720 27.720 28.450 -0.730 RESID 31 (Q): H 8.580 8.580 8.320 0.260 RESID 32 (D): N 119.360 119.360 119.358 0.002 RESID 32 (D): HA 4.354 4.354 4.369 -0.015 RESID 32 (D): C 177.250 177.250 177.845 -0.595 RESID 32 (D): CA 57.190 57.190 56.931 0.258 RESID 32 (D): CB 40.580 40.580 40.773 -0.193 RESID 32 (D): H 8.010 8.010 8.063 -0.053 RESID 33 (K): N 115.130 115.130 116.537 -1.407 RESID 33 (K): HA 4.337 4.337 4.425 -0.088 RESID 33 (K): C 177.870 177.870 178.035 -0.165 RESID 33 (K): CA 58.050 58.050 57.013 1.037 RESID 33 (K): CB 34.170 34.170 33.566 0.604 RESID 33 (K): H 7.430 7.430 7.654 -0.224 RESID 34 (E): N 113.870 113.870 116.169 -2.299 RESID 34 (E): HA 4.625 4.625 4.465 0.161 RESID 34 (E): C 177.840 177.840 177.664 0.176 RESID 34 (E): CA 55.170 55.170 55.930 -0.760 RESID 34 (E): CB 32.660 32.660 30.956 1.704 RESID 34 (E): H 8.740 8.740 7.988 0.752 RESID 35 (G): N 108.650 108.650 109.193 -0.543 RESID 35 (G): C 173.960 173.960 174.491 -0.531 RESID 35 (G): CA 46.080 46.080 46.016 0.064 RESID 35 (G): H 8.530 8.530 8.130 0.400 RESID 36 (I): N 119.880 119.880 121.331 -1.451 RESID 36 (I): HA 4.445 4.445 4.448 -0.003 RESID 36 (I): C 173.590 173.590 173.946 -0.356 RESID 36 (I): CA 57.750 57.750 57.010 0.740 RESID 36 (I): CB 40.580 40.580 37.996 2.584 RESID 36 (I): H 6.150 6.150 7.869 -1.719 RESID 37 (P): HA 4.634 4.634 5.234 -0.600 RESID 37 (P): C 176.940 176.940 175.593 1.347 RESID 37 (P): CA 61.660 61.660 60.171 1.489 RESID 37 (P): CB 31.850 31.850 31.880 -0.030 RESID 38 (P): HA 4.117 4.117 4.070 0.047 RESID 38 (P): C 178.320 178.320 178.263 0.057 RESID 38 (P): CA 66.260 66.260 66.257 0.003 RESID 38 (P): CB 32.890 32.890 31.802 1.088 RESID 39 (D): N 113.380 113.380 115.513 -2.133 RESID 39 (D): HA 4.430 4.430 4.338 0.092 RESID 39 (D): C 177.090 177.090 177.520 -0.430 RESID 39 (D): CA 55.640 55.640 56.565 -0.925 RESID 39 (D): CB 39.540 39.540 40.539 -0.999 RESID 39 (D): H 8.550 8.550 8.747 -0.197 RESID 40 (Q): N 116.780 116.780 115.257 1.523 RESID 40 (Q): HA 4.464 4.464 4.459 0.005 RESID 40 (Q): C 175.380 175.380 175.622 -0.242 RESID 40 (Q): CA 55.640 55.640 55.523 0.117 RESID 40 (Q): CB 30.140 30.140 29.884 0.256 RESID 40 (Q): H 7.820 7.820 7.942 -0.122 RESID 41 (Q): N 117.720 117.720 119.320 -1.600 RESID 41 (Q): HA 4.244 4.244 4.588 -0.344 RESID 41 (Q): C 176.300 176.300 174.943 1.357 RESID 41 (Q): CA 56.470 56.470 55.401 1.069 RESID 41 (Q): CB 31.650 31.650 30.499 1.151 RESID 41 (Q): H 7.480 7.480 7.415 0.065 RESID 42 (R): N 122.680 122.680 124.134 -1.454 RESID 42 (R): HA 4.500 4.500 4.690 -0.190 RESID 42 (R): C 174.050 174.050 174.834 -0.784 RESID 42 (R): CA 55.050 55.050 54.710 0.340 RESID 42 (R): CB 31.750 31.750 31.997 -0.247 RESID 42 (R): H 8.530 8.530 8.237 0.293 RESID 43 (L): N 124.040 124.040 126.742 -2.702 RESID 43 (L): C 175.290 175.290 176.185 -0.895 RESID 43 (L): CA 52.980 52.980 54.676 -1.696 RESID 43 (L): CB 45.790 45.790 42.461 3.329 RESID 43 (L): H 8.820 8.820 8.751 0.069 RESID 44 (I): N 121.920 121.920 124.268 -2.348 RESID 44 (I): HA 4.992 4.992 5.140 -0.148 RESID 44 (I): C 176.060 176.060 175.049 1.011 RESID 44 (I): CA 58.980 58.980 59.036 -0.056 RESID 44 (I): CB 41.420 41.420 39.960 1.460 RESID 44 (I): H 9.030 9.030 8.179 0.851 RESID 45 (F): N 125.390 125.390 126.190 -0.800 RESID 45 (F): HA 5.045 5.045 4.824 0.221 RESID 45 (F): C 174.470 174.470 173.996 0.474 RESID 45 (F): CA 57.020 57.020 56.744 0.276 RESID 45 (F): CB 43.760 43.760 43.107 0.653 RESID 45 (F): H 8.830 8.830 8.899 -0.069 RESID 46 (A): N 132.200 132.200 129.277 2.923 RESID 46 (A): HA 3.690 3.690 3.616 0.074 RESID 46 (A): C 177.290 177.290 177.454 -0.164 RESID 46 (A): CA 52.540 52.540 53.052 -0.512 RESID 46 (A): CB 16.570 16.570 16.385 0.185 RESID 46 (A): H 8.810 8.810 8.845 -0.035 RESID 47 (G): N 102.340 102.340 103.969 -1.629 RESID 47 (G): C 173.810 173.810 174.438 -0.628 RESID 47 (G): CA 45.350 45.350 45.511 -0.161 RESID 47 (G): H 8.130 8.130 8.551 -0.421 RESID 48 (K): N 121.570 121.570 121.454 0.116 RESID 48 (K): HA 4.622 4.622 4.538 0.084 RESID 48 (K): C 174.700 174.700 175.537 -0.837 RESID 48 (K): CA 54.550 54.550 54.611 -0.062 RESID 48 (K): CB 34.530 34.530 33.951 0.579 RESID 48 (K): H 7.980 7.980 8.003 -0.023 RESID 49 (Q): N 122.410 122.410 125.062 -2.652 RESID 49 (Q): HA 4.560 4.560 4.494 0.066 RESID 49 (Q): C 175.670 175.670 175.811 -0.141 RESID 49 (Q): CA 55.740 55.740 56.291 -0.550 RESID 49 (Q): CB 29.000 29.000 29.303 -0.303 RESID 49 (Q): H 8.600 8.600 8.676 -0.076 RESID 50 (L): N 125.520 125.520 129.183 -3.663 RESID 50 (L): HA 4.090 4.090 4.146 -0.056 RESID 50 (L): C 176.660 176.660 176.638 0.022 RESID 50 (L): CA 54.240 54.240 54.207 0.033 RESID 50 (L): CB 41.570 41.570 41.907 -0.338 RESID 50 (L): H 8.530 8.530 8.498 0.032 RESID 51 (E): N 122.940 122.940 123.362 -0.422 RESID 51 (E): HA 4.488 4.488 4.405 0.083 RESID 51 (E): C 175.870 175.870 177.022 -1.152 RESID 51 (E): CA 55.960 55.960 55.832 0.128 RESID 51 (E): CB 31.570 31.570 30.813 0.757 RESID 51 (E): H 8.400 8.400 8.586 -0.186 RESID 52 (D): N 120.030 120.030 122.563 -2.533 RESID 52 (D): HA 4.359 4.359 4.612 -0.253 RESID 52 (D): C 177.330 177.330 177.051 0.279 RESID 52 (D): CA 56.960 56.960 56.033 0.927 RESID 52 (D): CB 40.850 40.850 40.866 -0.016 RESID 52 (D): H 8.160 8.160 8.890 -0.730 RESID 53 (G): N 106.660 106.660 105.813 0.847 RESID 53 (G): C 174.870 174.870 174.493 0.377 RESID 53 (G): CA 45.170 45.170 44.406 0.764 RESID 53 (G): H 9.390 9.390 8.442 0.948 RESID 54 (R): N 119.050 119.050 119.857 -0.807 RESID 54 (R): HA 4.695 4.695 4.514 0.181 RESID 54 (R): C 175.350 175.350 175.507 -0.157 RESID 54 (R): CA 54.390 54.390 54.012 0.378 RESID 54 (R): CB 32.650 32.650 31.871 0.779 RESID 54 (R): H 7.460 7.460 7.412 0.048 RESID 55 (T): N 108.400 108.400 110.234 -1.834 RESID 55 (T): HA 5.240 5.240 5.072 0.168 RESID 55 (T): C 176.560 176.560 176.492 0.068 RESID 55 (T): CA 59.690 59.690 59.392 0.298 RESID 55 (T): CB 72.260 72.260 71.875 0.385 RESID 55 (T): H 8.730 8.730 8.723 0.007 RESID 56 (L): N 117.920 117.920 120.054 -2.134 RESID 56 (L): HA 4.060 4.060 3.938 0.122 RESID 56 (L): C 180.810 180.810 179.249 1.561 RESID 56 (L): CA 58.710 58.710 58.521 0.189 RESID 56 (L): CB 40.370 40.370 41.171 -0.801 RESID 56 (L): H 8.140 8.140 8.352 -0.212 RESID 57 (S): N 113.330 113.330 114.816 -1.486 RESID 57 (S): HA 4.370 4.370 4.265 0.105 RESID 57 (S): C 178.310 178.310 176.708 1.602 RESID 57 (S): CA 61.080 61.080 61.779 -0.699 RESID 57 (S): CB 62.530 62.530 62.666 -0.136 RESID 57 (S): H 8.470 8.470 7.956 0.514 RESID 58 (D): N 124.190 124.190 122.789 1.401 RESID 58 (D): HA 4.296 4.296 4.261 0.035 RESID 58 (D): C 177.400 177.400 177.205 0.195 RESID 58 (D): CA 57.180 57.180 57.118 0.062 RESID 58 (D): CB 40.100 40.100 40.346 -0.246 RESID 58 (D): H 7.930 7.930 7.952 -0.022 RESID 59 (Y): N 115.510 115.510 113.789 1.721 RESID 59 (Y): HA 4.670 4.670 4.713 -0.043 RESID 59 (Y): C 174.700 174.700 174.978 -0.278 RESID 59 (Y): CA 58.250 58.250 56.608 1.642 RESID 59 (Y): CB 40.070 40.070 38.727 1.343 RESID 59 (Y): H 7.250 7.250 7.166 0.084 RESID 60 (N): N 115.900 115.900 118.584 -2.684 RESID 60 (N): HA 4.355 4.355 4.420 -0.065 RESID 60 (N): C 174.340 174.340 175.001 -0.661 RESID 60 (N): CA 54.120 54.120 54.234 -0.114 RESID 60 (N): CB 37.410 37.410 37.298 0.112 RESID 60 (N): H 8.150 8.150 7.751 0.399 RESID 61 (I): N 118.600 118.600 120.244 -1.644 RESID 61 (I): HA 3.393 3.393 3.858 -0.465 RESID 61 (I): C 174.610 174.610 174.917 -0.307 RESID 61 (I): CA 62.420 62.420 61.723 0.697 RESID 61 (I): CB 36.740 36.740 37.065 -0.324 RESID 61 (I): H 7.250 7.250 8.197 -0.947 RESID 62 (Q): N 124.740 124.740 125.861 -1.121 RESID 62 (Q): HA 4.506 4.506 4.768 -0.262 RESID 62 (Q): C 175.970 175.970 175.619 0.351 RESID 62 (Q): CA 53.660 53.660 53.283 0.377 RESID 62 (Q): CB 31.650 31.650 31.291 0.359 RESID 62 (Q): H 7.610 7.610 7.843 -0.233 RESID 63 (K): N 120.300 120.300 120.315 -0.015 RESID 63 (K): HA 4.001 4.001 3.960 0.041 RESID 63 (K): C 175.810 175.810 176.651 -0.841 RESID 63 (K): CA 57.790 57.790 57.497 0.293 RESID 63 (K): CB 32.650 32.650 32.001 0.649 RESID 63 (K): H 8.490 8.490 8.593 -0.103 RESID 64 (E): N 113.950 113.950 118.391 -4.441 RESID 64 (E): HA 3.465 3.465 3.484 -0.019 RESID 64 (E): C 175.250 175.250 175.816 -0.566 RESID 64 (E): CA 57.890 57.890 57.534 0.356 RESID 64 (E): CB 25.900 25.900 28.071 -2.171 RESID 64 (E): H 9.280 9.280 8.775 0.505 RESID 65 (S): N 114.730 114.730 114.258 0.472 RESID 65 (S): HA 4.640 4.640 4.462 0.178 RESID 65 (S): C 172.160 172.160 174.012 -1.852 RESID 65 (S): CA 60.890 60.890 60.060 0.830 RESID 65 (S): CB 64.910 64.910 64.275 0.636 RESID 65 (S): H 7.670 7.670 7.271 0.399 RESID 66 (T): N 117.110 117.110 119.081 -1.971 RESID 66 (T): HA 5.270 5.270 5.320 -0.050 RESID 66 (T): C 173.950 173.950 174.210 -0.260 RESID 66 (T): CA 62.340 62.340 61.657 0.683 RESID 66 (T): CB 70.080 70.080 70.016 0.064 RESID 66 (T): H 8.730 8.730 8.359 0.371 RESID 67 (L): N 127.110 127.110 127.766 -0.656 RESID 67 (L): HA 5.060 5.060 4.704 0.356 RESID 67 (L): C 175.770 175.770 176.027 -0.257 RESID 67 (L): CA 53.900 53.900 53.758 0.142 RESID 67 (L): CB 44.260 44.260 43.320 0.940 RESID 67 (L): H 9.410 9.410 8.670 0.740 RESID 68 (H): N 118.380 118.380 117.251 1.129 RESID 68 (H): HA 5.240 5.240 5.625 -0.385 RESID 68 (H): C 173.150 173.150 174.823 -1.673 RESID 68 (H): CA 55.000 55.000 54.596 0.404 RESID 68 (H): CB 30.530 30.530 31.974 -1.444 RESID 68 (H): H 9.230 9.230 8.416 0.814 RESID 69 (L): N 124.460 124.460 122.266 2.194 RESID 69 (L): HA 5.190 5.190 5.090 0.100 RESID 69 (L): C 175.270 175.270 174.354 0.916 RESID 69 (L): CA 53.890 53.890 54.232 -0.342 RESID 69 (L): CB 44.380 44.380 45.038 -0.658 RESID 69 (L): H 8.340 8.340 8.288 0.052 RESID 70 (V): N 126.940 126.940 125.084 1.856 RESID 70 (V): HA 4.350 4.350 4.705 -0.355 RESID 70 (V): C 174.000 174.000 173.553 0.447 RESID 70 (V): CA 60.800 60.800 59.871 0.929 RESID 70 (V): CB 34.910 34.910 35.429 -0.519 RESID 70 (V): H 9.200 9.200 8.074 1.126 RESID 71 (L): N 123.130 123.130 121.123 2.007 RESID 71 (L): HA 5.060 5.060 5.290 -0.230 RESID 71 (L): C 177.830 177.830 175.460 2.370 RESID 71 (L): CA 53.940 53.940 53.252 0.688 RESID 71 (L): CB 42.850 42.850 45.828 -2.978 RESID 71 (L): H 8.120 8.120 8.091 0.029 RESID 72 (R): N 123.490 123.490 122.841 0.649 RESID 72 (R): HA 4.301 4.301 4.659 -0.358 RESID 72 (R): C 175.350 175.350 174.899 0.451 RESID 72 (R): CA 55.610 55.610 55.791 -0.181 RESID 72 (R): CB 31.350 31.350 31.806 -0.456 RESID 72 (R): H 8.580 8.580 8.162 0.418 N HA C CA CB H RESID 3 (I): -1.265 0.030 -0.913 -0.057 0.573 0.091 RESID 4 (F): -2.334 0.217 0.353 -0.355 -0.798 0.256 RESID 5 (V): -1.621 -0.111 -0.502 -0.897 1.016 0.475 RESID 6 (K): -0.150 0.067 0.313 -0.174 -0.128 -0.259 RESID 7 (T): 1.923 0.523 0.256 -1.110 0.578 0.591 RESID 8 (L): -0.637 0.161 1.020 -0.071 0.012 0.390 RESID 9 (T): -1.324 0.105 0.018 -0.446 0.129 -0.082 RESID 10 (G): -2.523 ----- 0.546 0.735 ----- 0.028 RESID 11 (K): 0.001 -0.147 0.462 0.344 -0.264 -0.422 RESID 12 (T): 2.544 0.484 -0.219 0.233 0.442 0.315 RESID 13 (I): 1.156 -0.077 0.570 -0.511 0.084 0.596 RESID 14 (T): -1.827 0.042 0.100 0.124 -0.118 0.281 RESID 15 (L): -3.021 0.017 -0.551 -0.776 1.567 -0.164 RESID 16 (E): -1.603 0.379 0.420 -0.625 -0.821 -0.386 RESID 17 (V): -4.169 0.130 -0.275 -0.763 0.380 0.899 RESID 18 (E): 1.592 0.328 1.453 -0.120 -0.534 0.701 RESID 19 (P): ----- -0.140 -2.743 0.368 0.222 ----- RESID 20 (S): -8.405 0.098 0.485 -2.058 0.356 -1.189 RESID 21 (D): 0.402 0.161 0.859 0.402 -0.830 0.381 RESID 22 (T): -5.624 0.527 1.005 -1.240 0.844 -0.264 RESID 23 (I): -1.311 -0.202 1.488 -0.671 -2.199 -0.238 RESID 24 (E): 0.328 0.011 0.081 0.400 -0.506 1.134 RESID 25 (N): 1.822 -0.036 0.929 0.634 0.314 -0.243 RESID 26 (V): 0.832 -0.321 0.587 1.996 -1.057 0.036 RESID 27 (K): -1.370 0.343 1.845 -0.196 1.246 0.130 RESID 28 (A): 0.406 0.276 0.989 -0.060 -0.457 0.068 RESID 29 (K): 1.885 0.238 1.163 0.191 1.070 -0.150 RESID 30 (I): 1.574 -0.267 0.519 2.565 -0.315 0.541 RESID 31 (Q): 2.754 -0.085 0.456 0.511 -0.730 0.260 RESID 32 (D): 0.002 -0.015 -0.595 0.258 -0.193 -0.053 RESID 33 (K): -1.407 -0.088 -0.165 1.037 0.604 -0.224 RESID 34 (E): -2.299 0.161 0.176 -0.760 1.704 0.752 RESID 35 (G): -0.543 ----- -0.531 0.064 ----- 0.400 RESID 36 (I): -1.451 -0.003 -0.356 0.740 2.584 -1.719 RESID 37 (P): ----- -0.600 1.347 1.489 -0.030 ----- RESID 38 (P): ----- 0.047 0.057 0.003 1.088 ----- RESID 39 (D): -2.133 0.092 -0.430 -0.925 -0.999 -0.197 RESID 40 (Q): 1.523 0.005 -0.242 0.117 0.256 -0.122 RESID 41 (Q): -1.600 -0.344 1.357 1.069 1.151 0.065 RESID 42 (R): -1.454 -0.190 -0.784 0.340 -0.247 0.293 RESID 43 (L): -2.702 ----- -0.895 -1.696 3.329 0.069 RESID 44 (I): -2.348 -0.148 1.011 -0.056 1.460 0.851 RESID 45 (F): -0.800 0.221 0.474 0.276 0.653 -0.069 RESID 46 (A): 2.923 0.074 -0.164 -0.512 0.185 -0.035 RESID 47 (G): -1.629 ----- -0.628 -0.161 ----- -0.421 RESID 48 (K): 0.116 0.084 -0.837 -0.062 0.579 -0.023 RESID 49 (Q): -2.652 0.066 -0.141 -0.550 -0.303 -0.076 RESID 50 (L): -3.663 -0.056 0.022 0.033 -0.338 0.032 RESID 51 (E): -0.422 0.083 -1.152 0.128 0.757 -0.186 RESID 52 (D): -2.533 -0.253 0.279 0.927 -0.016 -0.730 RESID 53 (G): 0.847 ----- 0.377 0.764 ----- 0.948 RESID 54 (R): -0.807 0.181 -0.157 0.378 0.779 0.048 RESID 55 (T): -1.834 0.168 0.068 0.298 0.385 0.007 RESID 56 (L): -2.134 0.122 1.561 0.189 -0.801 -0.212 RESID 57 (S): -1.486 0.105 1.602 -0.699 -0.136 0.514 RESID 58 (D): 1.401 0.035 0.195 0.062 -0.246 -0.022 RESID 59 (Y): 1.721 -0.043 -0.278 1.642 1.343 0.084 RESID 60 (N): -2.684 -0.065 -0.661 -0.114 0.112 0.399 RESID 61 (I): -1.644 -0.465 -0.307 0.697 -0.324 -0.947 RESID 62 (Q): -1.121 -0.262 0.351 0.377 0.359 -0.233 RESID 63 (K): -0.015 0.041 -0.841 0.293 0.649 -0.103 RESID 64 (E): -4.441 -0.019 -0.566 0.356 -2.171 0.505 RESID 65 (S): 0.472 0.178 -1.852 0.830 0.636 0.399 RESID 66 (T): -1.971 -0.050 -0.260 0.683 0.064 0.371 RESID 67 (L): -0.656 0.356 -0.257 0.142 0.940 0.740 RESID 68 (H): 1.129 -0.385 -1.673 0.404 -1.444 0.814 RESID 69 (L): 2.194 0.100 0.916 -0.342 -0.658 0.052 RESID 70 (V): 1.856 -0.355 0.447 0.929 -0.519 1.126 RESID 71 (L): 2.007 -0.230 2.370 0.688 -2.978 0.029 RESID 72 (R): 0.649 -0.358 0.451 -0.181 -0.456 0.418 DATA CS_STAT_INFO N RMS: 2.196 ppm Count: 68 Average Difference: 0.718 +/- 2.091 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 74 Average Difference: -0.052 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.897 ppm Count: 71 Average Difference: -0.160 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 0.774 ppm Count: 71 Average Difference: -0.093 +/- 0.774 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 67 Average Difference: -0.134 +/- 1.014 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 68 Average Difference: -0.114 +/- 0.499 ppm ############################################################################ For conformer 74: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 124.676 -1.456 RESID 2 (Q): HA 5.249 5.249 4.673 0.576 RESID 2 (Q): C 175.920 175.920 174.383 1.537 RESID 2 (Q): CA 55.080 55.080 54.463 0.617 RESID 2 (Q): CB 30.760 30.760 29.254 1.506 RESID 2 (Q): H 8.900 8.900 8.528 0.372 RESID 3 (I): N 115.340 115.340 117.896 -2.556 RESID 3 (I): HA 4.213 4.213 4.202 0.011 RESID 3 (I): C 172.450 172.450 173.296 -0.846 RESID 3 (I): CA 59.570 59.570 60.352 -0.782 RESID 3 (I): CB 42.210 42.210 41.751 0.459 RESID 3 (I): H 8.320 8.320 7.857 0.463 RESID 4 (F): N 118.110 118.110 121.214 -3.104 RESID 4 (F): HA 5.630 5.630 5.138 0.492 RESID 4 (F): C 175.320 175.320 175.524 -0.204 RESID 4 (F): CA 55.210 55.210 54.967 0.243 RESID 4 (F): CB 41.480 41.480 41.559 -0.079 RESID 4 (F): H 8.610 8.610 7.779 0.831 RESID 5 (V): N 121.000 121.000 121.586 -0.586 RESID 5 (V): HA 4.725 4.725 4.736 -0.011 RESID 5 (V): C 174.870 174.870 175.226 -0.356 RESID 5 (V): CA 60.620 60.620 61.346 -0.726 RESID 5 (V): CB 34.230 34.230 33.354 0.876 RESID 5 (V): H 9.300 9.300 8.578 0.722 RESID 6 (K): N 127.520 127.520 128.133 -0.613 RESID 6 (K): HA 5.367 5.367 5.335 0.032 RESID 6 (K): C 177.140 177.140 176.809 0.331 RESID 6 (K): CA 54.520 54.520 54.740 -0.220 RESID 6 (K): CB 35.050 35.050 34.590 0.460 RESID 6 (K): H 8.820 8.820 9.023 -0.203 RESID 7 (T): N 115.400 115.400 117.239 -1.839 RESID 7 (T): HA 4.970 4.970 4.255 0.715 RESID 7 (T): C 176.910 176.910 175.907 1.003 RESID 7 (T): CA 60.470 60.470 61.053 -0.583 RESID 7 (T): CB 70.630 70.630 69.614 1.016 RESID 7 (T): H 8.730 8.730 8.057 0.673 RESID 8 (L): N 121.330 121.330 119.257 2.073 RESID 8 (L): HA 4.310 4.310 4.288 0.022 RESID 8 (L): C 178.800 178.800 178.239 0.561 RESID 8 (L): CA 57.580 57.580 57.473 0.107 RESID 8 (L): CB 41.970 41.970 41.869 0.101 RESID 8 (L): H 9.100 9.100 8.469 0.631 RESID 9 (T): N 105.590 105.590 106.869 -1.279 RESID 9 (T): HA 4.428 4.428 4.327 0.101 RESID 9 (T): C 175.520 175.520 175.661 -0.141 RESID 9 (T): CA 61.400 61.400 62.158 -0.758 RESID 9 (T): CB 69.140 69.140 68.840 0.300 RESID 9 (T): H 7.630 7.630 7.630 0.000 RESID 10 (G): N 108.890 108.890 111.442 -2.552 RESID 10 (G): C 174.070 174.070 173.535 0.535 RESID 10 (G): CA 45.460 45.460 44.940 0.520 RESID 10 (G): H 7.810 7.810 7.818 -0.008 RESID 11 (K): N 121.600 121.600 120.378 1.222 RESID 11 (K): HA 4.361 4.361 4.340 0.021 RESID 11 (K): C 175.940 175.940 175.501 0.439 RESID 11 (K): CA 56.280 56.280 56.282 -0.002 RESID 11 (K): CB 33.200 33.200 33.248 -0.049 RESID 11 (K): H 7.280 7.280 7.704 -0.424 RESID 12 (T): N 120.440 120.440 117.600 2.840 RESID 12 (T): HA 5.046 5.046 5.052 -0.006 RESID 12 (T): C 174.320 174.320 174.460 -0.140 RESID 12 (T): CA 62.390 62.390 61.885 0.505 RESID 12 (T): CB 69.910 69.910 69.991 -0.081 RESID 12 (T): H 8.650 8.650 8.079 0.571 RESID 13 (I): N 127.110 127.110 125.234 1.876 RESID 13 (I): HA 4.544 4.544 4.413 0.131 RESID 13 (I): C 175.220 175.220 174.612 0.608 RESID 13 (I): CA 59.980 59.980 60.507 -0.527 RESID 13 (I): CB 40.950 40.950 41.551 -0.601 RESID 13 (I): H 9.450 9.450 9.044 0.406 RESID 14 (T): N 121.520 121.520 122.526 -1.006 RESID 14 (T): HA 4.964 4.964 4.769 0.195 RESID 14 (T): C 173.790 173.790 173.678 0.112 RESID 14 (T): CA 61.940 61.940 61.984 -0.044 RESID 14 (T): CB 69.650 69.650 70.042 -0.392 RESID 14 (T): H 8.710 8.710 8.387 0.323 RESID 15 (L): N 124.800 124.800 126.234 -1.434 RESID 15 (L): HA 4.780 4.780 4.787 -0.007 RESID 15 (L): C 174.670 174.670 174.755 -0.085 RESID 15 (L): CA 52.830 52.830 54.170 -1.340 RESID 15 (L): CB 47.070 47.070 45.858 1.212 RESID 15 (L): H 8.710 8.710 8.066 0.644 RESID 16 (E): N 122.160 122.160 123.752 -1.592 RESID 16 (E): HA 4.917 4.917 4.864 0.052 RESID 16 (E): C 175.860 175.860 175.857 0.003 RESID 16 (E): CA 54.820 54.820 55.343 -0.523 RESID 16 (E): CB 29.450 29.450 30.464 -1.014 RESID 16 (E): H 8.140 8.140 8.583 -0.443 RESID 17 (V): N 117.210 117.210 121.498 -4.288 RESID 17 (V): HA 4.714 4.714 4.743 -0.029 RESID 17 (V): C 174.160 174.160 174.512 -0.352 RESID 17 (V): CA 58.430 58.430 58.728 -0.298 RESID 17 (V): CB 36.400 36.400 35.125 1.275 RESID 17 (V): H 8.900 8.900 9.027 -0.127 RESID 18 (E): N 118.990 118.990 121.939 -2.949 RESID 18 (E): HA 5.079 5.079 4.907 0.172 RESID 18 (E): C 176.160 176.160 175.553 0.607 RESID 18 (E): CA 52.720 52.720 52.958 -0.238 RESID 18 (E): CB 30.310 30.310 32.320 -2.010 RESID 18 (E): H 8.640 8.640 8.275 0.365 RESID 19 (P): HA 4.141 4.141 4.360 -0.219 RESID 19 (P): C 175.310 175.310 177.107 -1.797 RESID 19 (P): CA 65.470 65.470 64.702 0.768 RESID 19 (P): CB 31.950 31.950 31.853 0.097 RESID 20 (S): N 103.400 103.400 111.858 -8.458 RESID 20 (S): HA 4.370 4.370 4.365 0.005 RESID 20 (S): C 174.660 174.660 174.676 -0.016 RESID 20 (S): CA 57.400 57.400 57.866 -0.466 RESID 20 (S): CB 63.370 63.370 62.434 0.936 RESID 20 (S): H 7.040 7.040 7.889 -0.849 RESID 21 (D): N 123.480 123.480 124.439 -0.959 RESID 21 (D): HA 4.695 4.695 4.603 0.092 RESID 21 (D): C 176.360 176.360 176.347 0.013 RESID 21 (D): CA 55.700 55.700 55.106 0.594 RESID 21 (D): CB 40.800 40.800 41.814 -1.014 RESID 21 (D): H 8.030 8.030 7.814 0.216 RESID 22 (T): N 108.800 108.800 112.552 -3.752 RESID 22 (T): HA 4.920 4.920 4.896 0.024 RESID 22 (T): C 176.750 176.750 176.217 0.533 RESID 22 (T): CA 59.690 59.690 60.908 -1.218 RESID 22 (T): CB 71.200 71.200 70.660 0.540 RESID 22 (T): H 7.900 7.900 8.703 -0.803 RESID 23 (I): N 121.190 121.190 119.840 1.350 RESID 23 (I): HA 3.657 3.657 4.015 -0.358 RESID 23 (I): C 179.040 179.040 178.111 0.929 RESID 23 (I): CA 62.260 62.260 60.821 1.439 RESID 23 (I): CB 34.350 34.350 35.873 -1.523 RESID 23 (I): H 8.560 8.560 8.796 -0.236 RESID 24 (E): N 120.830 120.830 121.571 -0.741 RESID 24 (E): HA 3.917 3.917 3.986 -0.069 RESID 24 (E): C 178.640 178.640 178.399 0.241 RESID 24 (E): CA 60.220 60.220 59.604 0.616 RESID 24 (E): CB 28.280 28.280 29.204 -0.924 RESID 24 (E): H 9.760 9.760 8.122 1.638 RESID 25 (N): N 120.570 120.570 117.550 3.020 RESID 25 (N): HA 4.525 4.525 4.474 0.051 RESID 25 (N): C 178.380 178.380 177.421 0.959 RESID 25 (N): CA 56.060 56.060 56.143 -0.083 RESID 25 (N): CB 38.450 38.450 38.447 0.003 RESID 25 (N): H 7.920 7.920 7.715 0.205 RESID 26 (V): N 121.710 121.710 117.505 4.205 RESID 26 (V): HA 3.397 3.397 3.596 -0.199 RESID 26 (V): C 177.950 177.950 177.514 0.436 RESID 26 (V): CA 67.660 67.660 65.973 1.687 RESID 26 (V): CB 30.840 30.840 31.337 -0.496 RESID 26 (V): H 8.070 8.070 7.703 0.367 RESID 27 (K): N 118.860 118.860 120.049 -1.189 RESID 27 (K): HA 4.580 4.580 4.119 0.461 RESID 27 (K): C 180.550 180.550 178.975 1.575 RESID 27 (K): CA 59.250 59.250 59.609 -0.359 RESID 27 (K): CB 33.730 33.730 32.157 1.573 RESID 27 (K): H 8.560 8.560 7.816 0.744 RESID 28 (A): N 123.440 123.440 119.066 4.374 RESID 28 (A): HA 4.160 4.160 4.160 0.000 RESID 28 (A): C 180.300 180.300 179.106 1.194 RESID 28 (A): CA 55.370 55.370 54.275 1.095 RESID 28 (A): CB 17.710 17.710 18.406 -0.696 RESID 28 (A): H 8.060 8.060 8.261 -0.201 RESID 29 (K): N 119.940 119.940 119.878 0.062 RESID 29 (K): HA 4.207 4.207 4.067 0.140 RESID 29 (K): C 180.320 180.320 178.760 1.560 RESID 29 (K): CA 59.650 59.650 58.905 0.745 RESID 29 (K): CB 33.290 33.290 32.392 0.898 RESID 29 (K): H 7.850 7.850 7.503 0.347 RESID 30 (I): N 121.080 121.080 121.022 0.058 RESID 30 (I): HA 3.507 3.507 3.586 -0.079 RESID 30 (I): C 178.310 178.310 177.399 0.911 RESID 30 (I): CA 66.150 66.150 65.547 0.603 RESID 30 (I): CB 36.800 36.800 37.649 -0.849 RESID 30 (I): H 8.280 8.280 8.022 0.258 RESID 31 (Q): N 123.490 123.490 120.081 3.409 RESID 31 (Q): HA 3.829 3.829 3.973 -0.144 RESID 31 (Q): C 178.890 178.890 178.109 0.781 RESID 31 (Q): CA 60.000 60.000 59.400 0.600 RESID 31 (Q): CB 27.720 27.720 28.377 -0.657 RESID 31 (Q): H 8.580 8.580 8.418 0.162 RESID 32 (D): N 119.360 119.360 119.058 0.302 RESID 32 (D): HA 4.354 4.354 4.353 0.001 RESID 32 (D): C 177.250 177.250 177.696 -0.446 RESID 32 (D): CA 57.190 57.190 56.904 0.286 RESID 32 (D): CB 40.580 40.580 40.787 -0.207 RESID 32 (D): H 8.010 8.010 7.913 0.097 RESID 33 (K): N 115.130 115.130 115.975 -0.845 RESID 33 (K): HA 4.337 4.337 4.460 -0.123 RESID 33 (K): C 177.870 177.870 177.696 0.174 RESID 33 (K): CA 58.050 58.050 57.001 1.049 RESID 33 (K): CB 34.170 34.170 34.054 0.116 RESID 33 (K): H 7.430 7.430 7.397 0.033 RESID 34 (E): N 113.870 113.870 116.725 -2.855 RESID 34 (E): HA 4.625 4.625 4.417 0.208 RESID 34 (E): C 177.840 177.840 176.948 0.892 RESID 34 (E): CA 55.170 55.170 55.809 -0.638 RESID 34 (E): CB 32.660 32.660 32.499 0.161 RESID 34 (E): H 8.740 8.740 8.171 0.569 RESID 35 (G): N 108.650 108.650 107.213 1.437 RESID 35 (G): C 173.960 173.960 174.538 -0.578 RESID 35 (G): CA 46.080 46.080 45.280 0.800 RESID 35 (G): H 8.530 8.530 7.643 0.887 RESID 36 (I): N 119.880 119.880 123.120 -3.240 RESID 36 (I): HA 4.445 4.445 4.193 0.252 RESID 36 (I): C 173.590 173.590 174.151 -0.561 RESID 36 (I): CA 57.750 57.750 58.672 -0.922 RESID 36 (I): CB 40.580 40.580 38.508 2.072 RESID 36 (I): H 6.150 6.150 7.889 -1.739 RESID 37 (P): HA 4.634 4.634 4.747 -0.113 RESID 37 (P): C 176.940 176.940 176.004 0.936 RESID 37 (P): CA 61.660 61.660 61.388 0.272 RESID 37 (P): CB 31.850 31.850 31.426 0.424 RESID 38 (P): HA 4.117 4.117 4.204 -0.087 RESID 38 (P): C 178.320 178.320 177.573 0.747 RESID 38 (P): CA 66.260 66.260 65.571 0.689 RESID 38 (P): CB 32.890 32.890 31.871 1.019 RESID 39 (D): N 113.380 113.380 114.441 -1.061 RESID 39 (D): HA 4.430 4.430 4.646 -0.216 RESID 39 (D): C 177.090 177.090 175.972 1.118 RESID 39 (D): CA 55.640 55.640 55.016 0.624 RESID 39 (D): CB 39.540 39.540 39.549 -0.009 RESID 39 (D): H 8.550 8.550 8.575 -0.025 RESID 40 (Q): N 116.780 116.780 118.720 -1.940 RESID 40 (Q): HA 4.464 4.464 4.345 0.119 RESID 40 (Q): C 175.380 175.380 175.507 -0.127 RESID 40 (Q): CA 55.640 55.640 55.756 -0.116 RESID 40 (Q): CB 30.140 30.140 29.851 0.289 RESID 40 (Q): H 7.820 7.820 7.878 -0.058 RESID 41 (Q): N 117.720 117.720 119.913 -2.193 RESID 41 (Q): HA 4.244 4.244 4.707 -0.463 RESID 41 (Q): C 176.300 176.300 174.406 1.894 RESID 41 (Q): CA 56.470 56.470 55.045 1.425 RESID 41 (Q): CB 31.650 31.650 30.651 1.000 RESID 41 (Q): H 7.480 7.480 7.850 -0.370 RESID 42 (R): N 122.680 122.680 126.242 -3.562 RESID 42 (R): HA 4.500 4.500 4.702 -0.202 RESID 42 (R): C 174.050 174.050 173.766 0.284 RESID 42 (R): CA 55.050 55.050 54.795 0.255 RESID 42 (R): CB 31.750 31.750 32.890 -1.140 RESID 42 (R): H 8.530 8.530 8.165 0.365 RESID 43 (L): N 124.040 124.040 126.425 -2.385 RESID 43 (L): C 175.290 175.290 175.751 -0.461 RESID 43 (L): CA 52.980 52.980 53.385 -0.405 RESID 43 (L): CB 45.790 45.790 43.163 2.627 RESID 43 (L): H 8.820 8.820 8.698 0.122 RESID 44 (I): N 121.920 121.920 118.704 3.216 RESID 44 (I): HA 4.992 4.992 5.121 -0.129 RESID 44 (I): C 176.060 176.060 174.875 1.185 RESID 44 (I): CA 58.980 58.980 59.663 -0.683 RESID 44 (I): CB 41.420 41.420 40.973 0.447 RESID 44 (I): H 9.030 9.030 8.035 0.995 RESID 45 (F): N 125.390 125.390 126.554 -1.164 RESID 45 (F): HA 5.045 5.045 4.966 0.079 RESID 45 (F): C 174.470 174.470 174.404 0.066 RESID 45 (F): CA 57.020 57.020 57.027 -0.007 RESID 45 (F): CB 43.760 43.760 43.030 0.730 RESID 45 (F): H 8.830 8.830 8.609 0.221 RESID 46 (A): N 132.200 132.200 128.585 3.615 RESID 46 (A): HA 3.690 3.690 3.651 0.039 RESID 46 (A): C 177.290 177.290 177.688 -0.398 RESID 46 (A): CA 52.540 52.540 52.526 0.014 RESID 46 (A): CB 16.570 16.570 16.623 -0.053 RESID 46 (A): H 8.810 8.810 8.964 -0.154 RESID 47 (G): N 102.340 102.340 103.752 -1.412 RESID 47 (G): C 173.810 173.810 174.435 -0.625 RESID 47 (G): CA 45.350 45.350 44.839 0.511 RESID 47 (G): H 8.130 8.130 8.355 -0.225 RESID 48 (K): N 121.570 121.570 123.167 -1.597 RESID 48 (K): HA 4.622 4.622 4.306 0.316 RESID 48 (K): C 174.700 174.700 175.412 -0.712 RESID 48 (K): CA 54.550 54.550 55.322 -0.772 RESID 48 (K): CB 34.530 34.530 33.059 1.471 RESID 48 (K): H 7.980 7.980 7.616 0.364 RESID 49 (Q): N 122.410 122.410 127.211 -4.801 RESID 49 (Q): HA 4.560 4.560 4.400 0.160 RESID 49 (Q): C 175.670 175.670 175.394 0.276 RESID 49 (Q): CA 55.740 55.740 56.011 -0.271 RESID 49 (Q): CB 29.000 29.000 28.841 0.159 RESID 49 (Q): H 8.600 8.600 8.669 -0.069 RESID 50 (L): N 125.520 125.520 129.074 -3.554 RESID 50 (L): HA 4.090 4.090 4.035 0.055 RESID 50 (L): C 176.660 176.660 176.183 0.477 RESID 50 (L): CA 54.240 54.240 54.583 -0.343 RESID 50 (L): CB 41.570 41.570 41.915 -0.345 RESID 50 (L): H 8.530 8.530 8.368 0.162 RESID 51 (E): N 122.940 122.940 124.474 -1.534 RESID 51 (E): HA 4.488 4.488 4.382 0.106 RESID 51 (E): C 175.870 175.870 177.491 -1.621 RESID 51 (E): CA 55.960 55.960 55.567 0.393 RESID 51 (E): CB 31.570 31.570 31.122 0.448 RESID 51 (E): H 8.400 8.400 8.374 0.026 RESID 52 (D): N 120.030 120.030 126.028 -5.998 RESID 52 (D): HA 4.359 4.359 4.408 -0.049 RESID 52 (D): C 177.330 177.330 177.712 -0.382 RESID 52 (D): CA 56.960 56.960 57.542 -0.582 RESID 52 (D): CB 40.850 40.850 40.778 0.072 RESID 52 (D): H 8.160 8.160 8.900 -0.740 RESID 53 (G): N 106.660 106.660 104.840 1.820 RESID 53 (G): C 174.870 174.870 173.665 1.205 RESID 53 (G): CA 45.170 45.170 44.669 0.501 RESID 53 (G): H 9.390 9.390 8.609 0.781 RESID 54 (R): N 119.050 119.050 119.783 -0.733 RESID 54 (R): HA 4.695 4.695 4.618 0.077 RESID 54 (R): C 175.350 175.350 174.855 0.495 RESID 54 (R): CA 54.390 54.390 53.766 0.624 RESID 54 (R): CB 32.650 32.650 33.571 -0.921 RESID 54 (R): H 7.460 7.460 7.484 -0.024 RESID 55 (T): N 108.400 108.400 112.041 -3.641 RESID 55 (T): HA 5.240 5.240 4.902 0.338 RESID 55 (T): C 176.560 176.560 176.139 0.421 RESID 55 (T): CA 59.690 59.690 60.833 -1.143 RESID 55 (T): CB 72.260 72.260 70.942 1.319 RESID 55 (T): H 8.730 8.730 8.831 -0.101 RESID 56 (L): N 117.920 117.920 122.315 -4.395 RESID 56 (L): HA 4.060 4.060 4.077 -0.017 RESID 56 (L): C 180.810 180.810 179.227 1.583 RESID 56 (L): CA 58.710 58.710 58.657 0.053 RESID 56 (L): CB 40.370 40.370 40.859 -0.489 RESID 56 (L): H 8.140 8.140 8.441 -0.301 RESID 57 (S): N 113.330 113.330 113.556 -0.226 RESID 57 (S): HA 4.370 4.370 4.219 0.151 RESID 57 (S): C 178.310 178.310 176.794 1.516 RESID 57 (S): CA 61.080 61.080 62.042 -0.962 RESID 57 (S): CB 62.530 62.530 62.743 -0.213 RESID 57 (S): H 8.470 8.470 7.959 0.511 RESID 58 (D): N 124.190 124.190 121.814 2.376 RESID 58 (D): HA 4.296 4.296 4.222 0.074 RESID 58 (D): C 177.400 177.400 176.989 0.411 RESID 58 (D): CA 57.180 57.180 57.225 -0.045 RESID 58 (D): CB 40.100 40.100 40.602 -0.502 RESID 58 (D): H 7.930 7.930 7.996 -0.066 RESID 59 (Y): N 115.510 115.510 113.836 1.674 RESID 59 (Y): HA 4.670 4.670 4.688 -0.018 RESID 59 (Y): C 174.700 174.700 174.861 -0.161 RESID 59 (Y): CA 58.250 58.250 55.607 2.643 RESID 59 (Y): CB 40.070 40.070 38.126 1.944 RESID 59 (Y): H 7.250 7.250 7.093 0.157 RESID 60 (N): N 115.900 115.900 116.159 -0.259 RESID 60 (N): HA 4.355 4.355 4.412 -0.057 RESID 60 (N): C 174.340 174.340 174.495 -0.155 RESID 60 (N): CA 54.120 54.120 54.095 0.025 RESID 60 (N): CB 37.410 37.410 38.036 -0.626 RESID 60 (N): H 8.150 8.150 7.860 0.290 RESID 61 (I): N 118.600 118.600 119.804 -1.204 RESID 61 (I): HA 3.393 3.393 3.945 -0.552 RESID 61 (I): C 174.610 174.610 176.089 -1.479 RESID 61 (I): CA 62.420 62.420 60.941 1.479 RESID 61 (I): CB 36.740 36.740 36.985 -0.245 RESID 61 (I): H 7.250 7.250 7.844 -0.594 RESID 62 (Q): N 124.740 124.740 125.063 -0.323 RESID 62 (Q): HA 4.506 4.506 4.582 -0.076 RESID 62 (Q): C 175.970 175.970 174.980 0.990 RESID 62 (Q): CA 53.660 53.660 52.870 0.790 RESID 62 (Q): CB 31.650 31.650 31.751 -0.101 RESID 62 (Q): H 7.610 7.610 8.120 -0.510 RESID 63 (K): N 120.300 120.300 119.603 0.697 RESID 63 (K): HA 4.001 4.001 4.147 -0.146 RESID 63 (K): C 175.810 175.810 176.371 -0.561 RESID 63 (K): CA 57.790 57.790 57.824 -0.034 RESID 63 (K): CB 32.650 32.650 31.581 1.069 RESID 63 (K): H 8.490 8.490 8.523 -0.033 RESID 64 (E): N 113.950 113.950 118.338 -4.388 RESID 64 (E): HA 3.465 3.465 3.335 0.130 RESID 64 (E): C 175.250 175.250 175.301 -0.051 RESID 64 (E): CA 57.890 57.890 57.462 0.428 RESID 64 (E): CB 25.900 25.900 27.630 -1.730 RESID 64 (E): H 9.280 9.280 8.695 0.585 RESID 65 (S): N 114.730 114.730 115.638 -0.908 RESID 65 (S): HA 4.640 4.640 4.442 0.198 RESID 65 (S): C 172.160 172.160 173.685 -1.525 RESID 65 (S): CA 60.890 60.890 59.160 1.730 RESID 65 (S): CB 64.910 64.910 63.654 1.256 RESID 65 (S): H 7.670 7.670 7.857 -0.187 RESID 66 (T): N 117.110 117.110 122.124 -5.014 RESID 66 (T): HA 5.270 5.270 4.803 0.467 RESID 66 (T): C 173.950 173.950 174.353 -0.403 RESID 66 (T): CA 62.340 62.340 62.562 -0.223 RESID 66 (T): CB 70.080 70.080 69.391 0.688 RESID 66 (T): H 8.730 8.730 8.232 0.498 RESID 67 (L): N 127.110 127.110 127.106 0.004 RESID 67 (L): HA 5.060 5.060 4.665 0.395 RESID 67 (L): C 175.770 175.770 175.730 0.040 RESID 67 (L): CA 53.900 53.900 53.796 0.104 RESID 67 (L): CB 44.260 44.260 43.773 0.487 RESID 67 (L): H 9.410 9.410 8.954 0.456 RESID 68 (H): N 118.380 118.380 123.036 -4.656 RESID 68 (H): HA 5.240 5.240 4.906 0.334 RESID 68 (H): C 173.150 173.150 175.309 -2.159 RESID 68 (H): CA 55.000 55.000 54.443 0.557 RESID 68 (H): CB 30.530 30.530 29.605 0.925 RESID 68 (H): H 9.230 9.230 8.258 0.972 RESID 69 (L): N 124.460 124.460 128.544 -4.084 RESID 69 (L): HA 5.190 5.190 4.295 0.895 RESID 69 (L): C 175.270 175.270 175.032 0.238 RESID 69 (L): CA 53.890 53.890 56.396 -2.506 RESID 69 (L): CB 44.380 44.380 42.561 1.819 RESID 69 (L): H 8.340 8.340 7.576 0.764 RESID 70 (V): N 126.940 126.940 120.024 6.916 RESID 70 (V): HA 4.350 4.350 4.610 -0.260 RESID 70 (V): C 174.000 174.000 174.664 -0.664 RESID 70 (V): CA 60.800 60.800 59.172 1.629 RESID 70 (V): CB 34.910 34.910 35.103 -0.193 RESID 70 (V): H 9.200 9.200 8.875 0.325 RESID 71 (L): N 123.130 123.130 120.011 3.119 RESID 71 (L): HA 5.060 5.060 4.950 0.110 RESID 71 (L): C 177.830 177.830 177.075 0.755 RESID 71 (L): CA 53.940 53.940 53.937 0.003 RESID 71 (L): CB 42.850 42.850 43.781 -0.931 RESID 71 (L): H 8.120 8.120 8.262 -0.142 RESID 72 (R): N 123.490 123.490 119.845 3.645 RESID 72 (R): HA 4.301 4.301 4.494 -0.193 RESID 72 (R): C 175.350 175.350 175.203 0.147 RESID 72 (R): CA 55.610 55.610 55.769 -0.159 RESID 72 (R): CB 31.350 31.350 30.259 1.091 RESID 72 (R): H 8.580 8.580 8.245 0.335 N HA C CA CB H RESID 3 (I): -2.556 0.011 -0.846 -0.782 0.459 0.463 RESID 4 (F): -3.104 0.492 -0.204 0.243 -0.079 0.831 RESID 5 (V): -0.586 -0.011 -0.356 -0.726 0.876 0.722 RESID 6 (K): -0.613 0.032 0.331 -0.220 0.460 -0.203 RESID 7 (T): -1.839 0.715 1.003 -0.583 1.016 0.673 RESID 8 (L): 2.073 0.022 0.561 0.107 0.101 0.631 RESID 9 (T): -1.279 0.101 -0.141 -0.758 0.300 0.000 RESID 10 (G): -2.552 ----- 0.535 0.520 ----- -0.008 RESID 11 (K): 1.222 0.021 0.439 -0.002 -0.049 -0.424 RESID 12 (T): 2.840 -0.006 -0.140 0.505 -0.081 0.571 RESID 13 (I): 1.876 0.131 0.608 -0.527 -0.601 0.406 RESID 14 (T): -1.006 0.195 0.112 -0.044 -0.392 0.323 RESID 15 (L): -1.434 -0.007 -0.085 -1.340 1.212 0.644 RESID 16 (E): -1.592 0.052 0.003 -0.523 -1.014 -0.443 RESID 17 (V): -4.288 -0.029 -0.352 -0.298 1.275 -0.127 RESID 18 (E): -2.949 0.172 0.607 -0.238 -2.010 0.365 RESID 19 (P): ----- -0.219 -1.797 0.768 0.097 ----- RESID 20 (S): -8.458 0.005 -0.016 -0.466 0.936 -0.849 RESID 21 (D): -0.959 0.092 0.013 0.594 -1.014 0.216 RESID 22 (T): -3.752 0.024 0.533 -1.218 0.540 -0.803 RESID 23 (I): 1.350 -0.358 0.929 1.439 -1.523 -0.236 RESID 24 (E): -0.741 -0.069 0.241 0.616 -0.924 1.638 RESID 25 (N): 3.020 0.051 0.959 -0.083 0.003 0.205 RESID 26 (V): 4.205 -0.199 0.436 1.687 -0.496 0.367 RESID 27 (K): -1.189 0.461 1.575 -0.359 1.573 0.744 RESID 28 (A): 4.374 0.000 1.194 1.095 -0.696 -0.201 RESID 29 (K): 0.062 0.140 1.560 0.745 0.898 0.347 RESID 30 (I): 0.058 -0.079 0.911 0.603 -0.849 0.258 RESID 31 (Q): 3.409 -0.144 0.781 0.600 -0.657 0.162 RESID 32 (D): 0.302 0.001 -0.446 0.286 -0.207 0.097 RESID 33 (K): -0.845 -0.123 0.174 1.049 0.116 0.033 RESID 34 (E): -2.855 0.208 0.892 -0.638 0.161 0.569 RESID 35 (G): 1.437 ----- -0.578 0.800 ----- 0.887 RESID 36 (I): -3.240 0.252 -0.561 -0.922 2.072 -1.739 RESID 37 (P): ----- -0.113 0.936 0.272 0.424 ----- RESID 38 (P): ----- -0.087 0.747 0.689 1.019 ----- RESID 39 (D): -1.061 -0.216 1.118 0.624 -0.009 -0.025 RESID 40 (Q): -1.940 0.119 -0.127 -0.116 0.289 -0.058 RESID 41 (Q): -2.193 -0.463 1.894 1.425 1.000 -0.370 RESID 42 (R): -3.562 -0.202 0.284 0.255 -1.140 0.365 RESID 43 (L): -2.385 ----- -0.461 -0.405 2.627 0.122 RESID 44 (I): 3.216 -0.129 1.185 -0.683 0.447 0.995 RESID 45 (F): -1.164 0.079 0.066 -0.007 0.730 0.221 RESID 46 (A): 3.615 0.039 -0.398 0.014 -0.053 -0.154 RESID 47 (G): -1.412 ----- -0.625 0.511 ----- -0.225 RESID 48 (K): -1.597 0.316 -0.712 -0.772 1.471 0.364 RESID 49 (Q): -4.801 0.160 0.276 -0.271 0.159 -0.069 RESID 50 (L): -3.554 0.055 0.477 -0.343 -0.345 0.162 RESID 51 (E): -1.534 0.106 -1.621 0.393 0.448 0.026 RESID 52 (D): -5.998 -0.049 -0.382 -0.582 0.072 -0.740 RESID 53 (G): 1.820 ----- 1.205 0.501 ----- 0.781 RESID 54 (R): -0.733 0.077 0.495 0.624 -0.921 -0.024 RESID 55 (T): -3.641 0.338 0.421 -1.143 1.319 -0.101 RESID 56 (L): -4.395 -0.017 1.583 0.053 -0.489 -0.301 RESID 57 (S): -0.226 0.151 1.516 -0.962 -0.213 0.511 RESID 58 (D): 2.376 0.074 0.411 -0.045 -0.502 -0.066 RESID 59 (Y): 1.674 -0.018 -0.161 2.643 1.944 0.157 RESID 60 (N): -0.259 -0.057 -0.155 0.025 -0.626 0.290 RESID 61 (I): -1.204 -0.552 -1.479 1.479 -0.245 -0.594 RESID 62 (Q): -0.323 -0.076 0.990 0.790 -0.101 -0.510 RESID 63 (K): 0.697 -0.146 -0.561 -0.034 1.069 -0.033 RESID 64 (E): -4.388 0.130 -0.051 0.428 -1.730 0.585 RESID 65 (S): -0.908 0.198 -1.525 1.730 1.256 -0.187 RESID 66 (T): -5.014 0.467 -0.403 -0.223 0.688 0.498 RESID 67 (L): 0.004 0.395 0.040 0.104 0.487 0.456 RESID 68 (H): -4.656 0.334 -2.159 0.557 0.925 0.972 RESID 69 (L): -4.084 0.895 0.238 -2.506 1.819 0.764 RESID 70 (V): 6.916 -0.260 -0.664 1.629 -0.193 0.325 RESID 71 (L): 3.119 0.110 0.755 0.003 -0.931 -0.142 RESID 72 (R): 3.645 -0.193 0.147 -0.159 1.091 0.335 DATA CS_STAT_INFO N RMS: 2.928 ppm Count: 68 Average Difference: 0.809 +/- 2.835 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 74 Average Difference: -0.088 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.854 ppm Count: 71 Average Difference: -0.193 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 0.836 ppm Count: 71 Average Difference: -0.127 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 67 Average Difference: -0.221 +/- 0.943 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 68 Average Difference: -0.159 +/- 0.518 ppm ############################################################################ For conformer 75: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.362 2.858 RESID 2 (Q): HA 5.249 5.249 5.349 -0.100 RESID 2 (Q): C 175.920 175.920 175.499 0.421 RESID 2 (Q): CA 55.080 55.080 54.067 1.013 RESID 2 (Q): CB 30.760 30.760 31.240 -0.480 RESID 2 (Q): H 8.900 8.900 8.313 0.587 RESID 3 (I): N 115.340 115.340 116.549 -1.209 RESID 3 (I): HA 4.213 4.213 4.442 -0.229 RESID 3 (I): C 172.450 172.450 174.133 -1.683 RESID 3 (I): CA 59.570 59.570 59.445 0.125 RESID 3 (I): CB 42.210 42.210 39.954 2.256 RESID 3 (I): H 8.320 8.320 7.952 0.368 RESID 4 (F): N 118.110 118.110 120.679 -2.569 RESID 4 (F): HA 5.630 5.630 5.279 0.351 RESID 4 (F): C 175.320 175.320 175.572 -0.252 RESID 4 (F): CA 55.210 55.210 55.461 -0.251 RESID 4 (F): CB 41.480 41.480 41.213 0.267 RESID 4 (F): H 8.610 8.610 8.553 0.057 RESID 5 (V): N 121.000 121.000 120.947 0.053 RESID 5 (V): HA 4.725 4.725 4.993 -0.268 RESID 5 (V): C 174.870 174.870 174.912 -0.042 RESID 5 (V): CA 60.620 60.620 61.161 -0.541 RESID 5 (V): CB 34.230 34.230 34.226 0.004 RESID 5 (V): H 9.300 9.300 8.535 0.765 RESID 6 (K): N 127.520 127.520 129.792 -2.272 RESID 6 (K): HA 5.367 5.367 5.091 0.276 RESID 6 (K): C 177.140 177.140 176.548 0.592 RESID 6 (K): CA 54.520 54.520 55.139 -0.619 RESID 6 (K): CB 35.050 35.050 34.613 0.437 RESID 6 (K): H 8.820 8.820 8.650 0.170 RESID 7 (T): N 115.400 115.400 118.397 -2.997 RESID 7 (T): HA 4.970 4.970 4.408 0.562 RESID 7 (T): C 176.910 176.910 176.015 0.895 RESID 7 (T): CA 60.470 60.470 60.239 0.231 RESID 7 (T): CB 70.630 70.630 70.136 0.494 RESID 7 (T): H 8.730 8.730 8.809 -0.079 RESID 8 (L): N 121.330 121.330 120.645 0.685 RESID 8 (L): HA 4.310 4.310 4.257 0.053 RESID 8 (L): C 178.800 178.800 177.733 1.067 RESID 8 (L): CA 57.580 57.580 57.202 0.378 RESID 8 (L): CB 41.970 41.970 41.938 0.032 RESID 8 (L): H 9.100 9.100 8.702 0.398 RESID 9 (T): N 105.590 105.590 109.236 -3.646 RESID 9 (T): HA 4.428 4.428 4.332 0.096 RESID 9 (T): C 175.520 175.520 175.664 -0.144 RESID 9 (T): CA 61.400 61.400 62.343 -0.943 RESID 9 (T): CB 69.140 69.140 69.424 -0.284 RESID 9 (T): H 7.630 7.630 7.504 0.126 RESID 10 (G): N 108.890 108.890 111.018 -2.128 RESID 10 (G): C 174.070 174.070 173.876 0.194 RESID 10 (G): CA 45.460 45.460 44.942 0.518 RESID 10 (G): H 7.810 7.810 8.021 -0.211 RESID 11 (K): N 121.600 121.600 121.200 0.400 RESID 11 (K): HA 4.361 4.361 4.315 0.046 RESID 11 (K): C 175.940 175.940 175.473 0.467 RESID 11 (K): CA 56.280 56.280 56.705 -0.425 RESID 11 (K): CB 33.200 33.200 33.214 -0.014 RESID 11 (K): H 7.280 7.280 7.577 -0.297 RESID 12 (T): N 120.440 120.440 121.802 -1.362 RESID 12 (T): HA 5.046 5.046 5.099 -0.053 RESID 12 (T): C 174.320 174.320 174.481 -0.161 RESID 12 (T): CA 62.390 62.390 62.092 0.298 RESID 12 (T): CB 69.910 69.910 69.477 0.433 RESID 12 (T): H 8.650 8.650 8.273 0.377 RESID 13 (I): N 127.110 127.110 123.236 3.874 RESID 13 (I): HA 4.544 4.544 4.746 -0.202 RESID 13 (I): C 175.220 175.220 174.307 0.913 RESID 13 (I): CA 59.980 59.980 59.575 0.405 RESID 13 (I): CB 40.950 40.950 40.860 0.090 RESID 13 (I): H 9.450 9.450 8.724 0.726 RESID 14 (T): N 121.520 121.520 121.955 -0.435 RESID 14 (T): HA 4.964 4.964 4.925 0.039 RESID 14 (T): C 173.790 173.790 174.200 -0.410 RESID 14 (T): CA 61.940 61.940 62.594 -0.654 RESID 14 (T): CB 69.650 69.650 69.781 -0.131 RESID 14 (T): H 8.710 8.710 8.442 0.268 RESID 15 (L): N 124.800 124.800 126.668 -1.868 RESID 15 (L): HA 4.780 4.780 4.764 0.016 RESID 15 (L): C 174.670 174.670 175.040 -0.370 RESID 15 (L): CA 52.830 52.830 53.672 -0.842 RESID 15 (L): CB 47.070 47.070 44.967 2.103 RESID 15 (L): H 8.710 8.710 8.314 0.396 RESID 16 (E): N 122.160 122.160 124.349 -2.189 RESID 16 (E): HA 4.917 4.917 4.446 0.471 RESID 16 (E): C 175.860 175.860 175.665 0.195 RESID 16 (E): CA 54.820 54.820 55.763 -0.943 RESID 16 (E): CB 29.450 29.450 29.766 -0.316 RESID 16 (E): H 8.140 8.140 8.642 -0.502 RESID 17 (V): N 117.210 117.210 121.751 -4.541 RESID 17 (V): HA 4.714 4.714 4.807 -0.093 RESID 17 (V): C 174.160 174.160 174.661 -0.501 RESID 17 (V): CA 58.430 58.430 58.866 -0.436 RESID 17 (V): CB 36.400 36.400 35.439 0.961 RESID 17 (V): H 8.900 8.900 8.986 -0.086 RESID 18 (E): N 118.990 118.990 118.920 0.070 RESID 18 (E): HA 5.079 5.079 4.805 0.274 RESID 18 (E): C 176.160 176.160 174.956 1.204 RESID 18 (E): CA 52.720 52.720 53.262 -0.542 RESID 18 (E): CB 30.310 30.310 32.492 -2.182 RESID 18 (E): H 8.640 8.640 8.579 0.061 RESID 19 (P): HA 4.141 4.141 4.172 -0.031 RESID 19 (P): C 175.310 175.310 178.567 -3.257 RESID 19 (P): CA 65.470 65.470 66.140 -0.670 RESID 19 (P): CB 31.950 31.950 31.939 0.011 RESID 20 (S): N 103.400 103.400 113.213 -9.813 RESID 20 (S): HA 4.370 4.370 4.226 0.144 RESID 20 (S): C 174.660 174.660 174.744 -0.084 RESID 20 (S): CA 57.400 57.400 59.839 -2.439 RESID 20 (S): CB 63.370 63.370 63.093 0.278 RESID 20 (S): H 7.040 7.040 8.190 -1.150 RESID 21 (D): N 123.480 123.480 123.037 0.443 RESID 21 (D): HA 4.695 4.695 4.585 0.110 RESID 21 (D): C 176.360 176.360 175.391 0.969 RESID 21 (D): CA 55.700 55.700 55.625 0.075 RESID 21 (D): CB 40.800 40.800 41.234 -0.434 RESID 21 (D): H 8.030 8.030 7.881 0.149 RESID 22 (T): N 108.800 108.800 114.880 -6.080 RESID 22 (T): HA 4.920 4.920 4.883 0.037 RESID 22 (T): C 176.750 176.750 176.497 0.253 RESID 22 (T): CA 59.690 59.690 61.712 -2.022 RESID 22 (T): CB 71.200 71.200 70.690 0.510 RESID 22 (T): H 7.900 7.900 8.143 -0.243 RESID 23 (I): N 121.190 121.190 124.386 -3.196 RESID 23 (I): HA 3.657 3.657 3.699 -0.042 RESID 23 (I): C 179.040 179.040 177.752 1.288 RESID 23 (I): CA 62.260 62.260 63.052 -0.792 RESID 23 (I): CB 34.350 34.350 36.326 -1.976 RESID 23 (I): H 8.560 8.560 8.751 -0.191 RESID 24 (E): N 120.830 120.830 120.182 0.648 RESID 24 (E): HA 3.917 3.917 3.820 0.097 RESID 24 (E): C 178.640 178.640 178.932 -0.292 RESID 24 (E): CA 60.220 60.220 60.165 0.055 RESID 24 (E): CB 28.280 28.280 29.405 -1.125 RESID 24 (E): H 9.760 9.760 8.931 0.829 RESID 25 (N): N 120.570 120.570 118.041 2.529 RESID 25 (N): HA 4.525 4.525 4.492 0.033 RESID 25 (N): C 178.380 178.380 177.912 0.468 RESID 25 (N): CA 56.060 56.060 56.139 -0.078 RESID 25 (N): CB 38.450 38.450 38.570 -0.120 RESID 25 (N): H 7.920 7.920 7.805 0.115 RESID 26 (V): N 121.710 121.710 120.534 1.176 RESID 26 (V): HA 3.397 3.397 3.719 -0.322 RESID 26 (V): C 177.950 177.950 177.974 -0.024 RESID 26 (V): CA 67.660 67.660 65.900 1.760 RESID 26 (V): CB 30.840 30.840 31.327 -0.487 RESID 26 (V): H 8.070 8.070 8.202 -0.132 RESID 27 (K): N 118.860 118.860 119.815 -0.955 RESID 27 (K): HA 4.580 4.580 4.075 0.505 RESID 27 (K): C 180.550 180.550 178.951 1.599 RESID 27 (K): CA 59.250 59.250 59.629 -0.379 RESID 27 (K): CB 33.730 33.730 32.291 1.439 RESID 27 (K): H 8.560 8.560 8.586 -0.026 RESID 28 (A): N 123.440 123.440 123.194 0.246 RESID 28 (A): HA 4.160 4.160 3.972 0.188 RESID 28 (A): C 180.300 180.300 179.120 1.180 RESID 28 (A): CA 55.370 55.370 55.418 -0.048 RESID 28 (A): CB 17.710 17.710 18.266 -0.556 RESID 28 (A): H 8.060 8.060 8.340 -0.280 RESID 29 (K): N 119.940 119.940 119.295 0.645 RESID 29 (K): HA 4.207 4.207 3.939 0.268 RESID 29 (K): C 180.320 180.320 179.281 1.039 RESID 29 (K): CA 59.650 59.650 59.489 0.161 RESID 29 (K): CB 33.290 33.290 32.280 1.010 RESID 29 (K): H 7.850 7.850 7.719 0.131 RESID 30 (I): N 121.080 121.080 119.651 1.429 RESID 30 (I): HA 3.507 3.507 3.622 -0.115 RESID 30 (I): C 178.310 178.310 177.610 0.700 RESID 30 (I): CA 66.150 66.150 64.855 1.295 RESID 30 (I): CB 36.800 36.800 37.463 -0.663 RESID 30 (I): H 8.280 8.280 7.824 0.456 RESID 31 (Q): N 123.490 123.490 120.843 2.647 RESID 31 (Q): HA 3.829 3.829 4.040 -0.211 RESID 31 (Q): C 178.890 178.890 178.028 0.862 RESID 31 (Q): CA 60.000 60.000 59.066 0.934 RESID 31 (Q): CB 27.720 27.720 28.637 -0.917 RESID 31 (Q): H 8.580 8.580 8.314 0.266 RESID 32 (D): N 119.360 119.360 118.261 1.099 RESID 32 (D): HA 4.354 4.354 4.431 -0.077 RESID 32 (D): C 177.250 177.250 178.124 -0.874 RESID 32 (D): CA 57.190 57.190 56.758 0.432 RESID 32 (D): CB 40.580 40.580 40.958 -0.378 RESID 32 (D): H 8.010 8.010 8.396 -0.386 RESID 33 (K): N 115.130 115.130 116.765 -1.635 RESID 33 (K): HA 4.337 4.337 4.458 -0.121 RESID 33 (K): C 177.870 177.870 177.748 0.122 RESID 33 (K): CA 58.050 58.050 56.891 1.159 RESID 33 (K): CB 34.170 34.170 34.173 -0.003 RESID 33 (K): H 7.430 7.430 7.540 -0.110 RESID 34 (E): N 113.870 113.870 115.684 -1.814 RESID 34 (E): HA 4.625 4.625 4.499 0.126 RESID 34 (E): C 177.840 177.840 177.179 0.661 RESID 34 (E): CA 55.170 55.170 55.576 -0.406 RESID 34 (E): CB 32.660 32.660 31.305 1.355 RESID 34 (E): H 8.740 8.740 8.229 0.511 RESID 35 (G): N 108.650 108.650 109.577 -0.927 RESID 35 (G): C 173.960 173.960 174.264 -0.304 RESID 35 (G): CA 46.080 46.080 46.210 -0.130 RESID 35 (G): H 8.530 8.530 7.967 0.563 RESID 36 (I): N 119.880 119.880 120.101 -0.221 RESID 36 (I): HA 4.445 4.445 4.377 0.068 RESID 36 (I): C 173.590 173.590 174.187 -0.597 RESID 36 (I): CA 57.750 57.750 57.732 0.018 RESID 36 (I): CB 40.580 40.580 38.531 2.049 RESID 36 (I): H 6.150 6.150 7.572 -1.422 RESID 37 (P): HA 4.634 4.634 4.579 0.055 RESID 37 (P): C 176.940 176.940 176.613 0.327 RESID 37 (P): CA 61.660 61.660 62.049 -0.389 RESID 37 (P): CB 31.850 31.850 31.363 0.487 RESID 38 (P): HA 4.117 4.117 4.294 -0.177 RESID 38 (P): C 178.320 178.320 177.550 0.770 RESID 38 (P): CA 66.260 66.260 65.077 1.183 RESID 38 (P): CB 32.890 32.890 31.967 0.923 RESID 39 (D): N 113.380 113.380 114.996 -1.616 RESID 39 (D): HA 4.430 4.430 4.412 0.018 RESID 39 (D): C 177.090 177.090 177.601 -0.511 RESID 39 (D): CA 55.640 55.640 56.126 -0.486 RESID 39 (D): CB 39.540 39.540 39.645 -0.105 RESID 39 (D): H 8.550 8.550 8.685 -0.135 RESID 40 (Q): N 116.780 116.780 117.314 -0.534 RESID 40 (Q): HA 4.464 4.464 4.367 0.097 RESID 40 (Q): C 175.380 175.380 175.826 -0.446 RESID 40 (Q): CA 55.640 55.640 55.643 -0.003 RESID 40 (Q): CB 30.140 30.140 29.318 0.822 RESID 40 (Q): H 7.820 7.820 7.634 0.186 RESID 41 (Q): N 117.720 117.720 118.915 -1.195 RESID 41 (Q): HA 4.244 4.244 4.510 -0.266 RESID 41 (Q): C 176.300 176.300 175.241 1.059 RESID 41 (Q): CA 56.470 56.470 55.397 1.073 RESID 41 (Q): CB 31.650 31.650 30.299 1.351 RESID 41 (Q): H 7.480 7.480 7.442 0.038 RESID 42 (R): N 122.680 122.680 125.664 -2.984 RESID 42 (R): HA 4.500 4.500 4.576 -0.076 RESID 42 (R): C 174.050 174.050 174.329 -0.279 RESID 42 (R): CA 55.050 55.050 55.019 0.031 RESID 42 (R): CB 31.750 31.750 31.003 0.747 RESID 42 (R): H 8.530 8.530 8.141 0.389 RESID 43 (L): N 124.040 124.040 127.616 -3.576 RESID 43 (L): C 175.290 175.290 175.945 -0.655 RESID 43 (L): CA 52.980 52.980 54.534 -1.554 RESID 43 (L): CB 45.790 45.790 43.329 2.461 RESID 43 (L): H 8.820 8.820 8.764 0.056 RESID 44 (I): N 121.920 121.920 122.712 -0.792 RESID 44 (I): HA 4.992 4.992 5.171 -0.179 RESID 44 (I): C 176.060 176.060 174.601 1.459 RESID 44 (I): CA 58.980 58.980 60.306 -1.326 RESID 44 (I): CB 41.420 41.420 40.577 0.843 RESID 44 (I): H 9.030 9.030 8.840 0.190 RESID 45 (F): N 125.390 125.390 127.895 -2.505 RESID 45 (F): HA 5.045 5.045 5.041 0.004 RESID 45 (F): C 174.470 174.470 174.243 0.227 RESID 45 (F): CA 57.020 57.020 56.339 0.681 RESID 45 (F): CB 43.760 43.760 43.385 0.375 RESID 45 (F): H 8.830 8.830 9.228 -0.398 RESID 46 (A): N 132.200 132.200 129.294 2.906 RESID 46 (A): HA 3.690 3.690 3.714 -0.024 RESID 46 (A): C 177.290 177.290 177.705 -0.415 RESID 46 (A): CA 52.540 52.540 52.334 0.206 RESID 46 (A): CB 16.570 16.570 16.540 0.030 RESID 46 (A): H 8.810 8.810 8.685 0.125 RESID 47 (G): N 102.340 102.340 104.191 -1.851 RESID 47 (G): C 173.810 173.810 174.298 -0.488 RESID 47 (G): CA 45.350 45.350 44.966 0.384 RESID 47 (G): H 8.130 8.130 8.491 -0.361 RESID 48 (K): N 121.570 121.570 122.686 -1.116 RESID 48 (K): HA 4.622 4.622 4.550 0.072 RESID 48 (K): C 174.700 174.700 175.253 -0.553 RESID 48 (K): CA 54.550 54.550 54.654 -0.103 RESID 48 (K): CB 34.530 34.530 33.555 0.975 RESID 48 (K): H 7.980 7.980 7.772 0.208 RESID 49 (Q): N 122.410 122.410 126.311 -3.901 RESID 49 (Q): HA 4.560 4.560 4.519 0.041 RESID 49 (Q): C 175.670 175.670 175.529 0.141 RESID 49 (Q): CA 55.740 55.740 56.346 -0.606 RESID 49 (Q): CB 29.000 29.000 29.262 -0.262 RESID 49 (Q): H 8.600 8.600 8.724 -0.124 RESID 50 (L): N 125.520 125.520 128.168 -2.648 RESID 50 (L): HA 4.090 4.090 4.133 -0.043 RESID 50 (L): C 176.660 176.660 175.664 0.996 RESID 50 (L): CA 54.240 54.240 54.319 -0.079 RESID 50 (L): CB 41.570 41.570 42.837 -1.267 RESID 50 (L): H 8.530 8.530 8.677 -0.147 RESID 51 (E): N 122.940 122.940 121.140 1.800 RESID 51 (E): HA 4.488 4.488 4.545 -0.057 RESID 51 (E): C 175.870 175.870 176.467 -0.597 RESID 51 (E): CA 55.960 55.960 55.190 0.770 RESID 51 (E): CB 31.570 31.570 32.294 -0.724 RESID 51 (E): H 8.400 8.400 8.286 0.114 RESID 52 (D): N 120.030 120.030 126.310 -6.280 RESID 52 (D): HA 4.359 4.359 4.524 -0.165 RESID 52 (D): C 177.330 177.330 176.933 0.397 RESID 52 (D): CA 56.960 56.960 56.898 0.062 RESID 52 (D): CB 40.850 40.850 41.337 -0.486 RESID 52 (D): H 8.160 8.160 8.849 -0.689 RESID 53 (G): N 106.660 106.660 106.549 0.111 RESID 53 (G): C 174.870 174.870 173.817 1.053 RESID 53 (G): CA 45.170 45.170 44.569 0.601 RESID 53 (G): H 9.390 9.390 8.405 0.985 RESID 54 (R): N 119.050 119.050 120.199 -1.149 RESID 54 (R): HA 4.695 4.695 4.722 -0.027 RESID 54 (R): C 175.350 175.350 174.994 0.356 RESID 54 (R): CA 54.390 54.390 53.960 0.430 RESID 54 (R): CB 32.650 32.650 34.011 -1.361 RESID 54 (R): H 7.460 7.460 7.628 -0.168 RESID 55 (T): N 108.400 108.400 112.757 -4.357 RESID 55 (T): HA 5.240 5.240 5.081 0.159 RESID 55 (T): C 176.560 176.560 176.331 0.229 RESID 55 (T): CA 59.690 59.690 60.496 -0.806 RESID 55 (T): CB 72.260 72.260 70.747 1.513 RESID 55 (T): H 8.730 8.730 8.735 -0.005 RESID 56 (L): N 117.920 117.920 124.248 -6.328 RESID 56 (L): HA 4.060 4.060 3.933 0.127 RESID 56 (L): C 180.810 180.810 178.811 1.999 RESID 56 (L): CA 58.710 58.710 58.618 0.092 RESID 56 (L): CB 40.370 40.370 40.945 -0.575 RESID 56 (L): H 8.140 8.140 8.899 -0.759 RESID 57 (S): N 113.330 113.330 114.252 -0.922 RESID 57 (S): HA 4.370 4.370 4.172 0.198 RESID 57 (S): C 178.310 178.310 176.885 1.425 RESID 57 (S): CA 61.080 61.080 62.218 -1.138 RESID 57 (S): CB 62.530 62.530 62.925 -0.395 RESID 57 (S): H 8.470 8.470 7.873 0.597 RESID 58 (D): N 124.190 124.190 122.789 1.401 RESID 58 (D): HA 4.296 4.296 4.268 0.028 RESID 58 (D): C 177.400 177.400 177.359 0.041 RESID 58 (D): CA 57.180 57.180 56.829 0.351 RESID 58 (D): CB 40.100 40.100 40.387 -0.287 RESID 58 (D): H 7.930 7.930 7.723 0.207 RESID 59 (Y): N 115.510 115.510 115.816 -0.306 RESID 59 (Y): HA 4.670 4.670 4.669 0.001 RESID 59 (Y): C 174.700 174.700 175.103 -0.403 RESID 59 (Y): CA 58.250 58.250 57.501 0.749 RESID 59 (Y): CB 40.070 40.070 38.691 1.379 RESID 59 (Y): H 7.250 7.250 7.221 0.029 RESID 60 (N): N 115.900 115.900 114.565 1.335 RESID 60 (N): HA 4.355 4.355 4.390 -0.035 RESID 60 (N): C 174.340 174.340 174.307 0.033 RESID 60 (N): CA 54.120 54.120 54.093 0.027 RESID 60 (N): CB 37.410 37.410 37.541 -0.131 RESID 60 (N): H 8.150 8.150 7.780 0.370 RESID 61 (I): N 118.600 118.600 120.603 -2.003 RESID 61 (I): HA 3.393 3.393 3.795 -0.402 RESID 61 (I): C 174.610 174.610 175.153 -0.543 RESID 61 (I): CA 62.420 62.420 61.910 0.510 RESID 61 (I): CB 36.740 36.740 36.695 0.045 RESID 61 (I): H 7.250 7.250 7.969 -0.719 RESID 62 (Q): N 124.740 124.740 125.576 -0.836 RESID 62 (Q): HA 4.506 4.506 4.761 -0.255 RESID 62 (Q): C 175.970 175.970 175.942 0.028 RESID 62 (Q): CA 53.660 53.660 53.318 0.342 RESID 62 (Q): CB 31.650 31.650 31.337 0.313 RESID 62 (Q): H 7.610 7.610 7.874 -0.264 RESID 63 (K): N 120.300 120.300 121.070 -0.770 RESID 63 (K): HA 4.001 4.001 3.887 0.114 RESID 63 (K): C 175.810 175.810 176.558 -0.748 RESID 63 (K): CA 57.790 57.790 57.968 -0.178 RESID 63 (K): CB 32.650 32.650 32.154 0.497 RESID 63 (K): H 8.490 8.490 8.577 -0.087 RESID 64 (E): N 113.950 113.950 116.882 -2.932 RESID 64 (E): HA 3.465 3.465 3.742 -0.277 RESID 64 (E): C 175.250 175.250 175.480 -0.230 RESID 64 (E): CA 57.890 57.890 57.811 0.079 RESID 64 (E): CB 25.900 25.900 27.580 -1.680 RESID 64 (E): H 9.280 9.280 8.461 0.819 RESID 65 (S): N 114.730 114.730 114.157 0.573 RESID 65 (S): HA 4.640 4.640 4.458 0.182 RESID 65 (S): C 172.160 172.160 174.061 -1.901 RESID 65 (S): CA 60.890 60.890 60.226 0.664 RESID 65 (S): CB 64.910 64.910 64.192 0.718 RESID 65 (S): H 7.670 7.670 7.347 0.323 RESID 66 (T): N 117.110 117.110 118.144 -1.034 RESID 66 (T): HA 5.270 5.270 5.130 0.140 RESID 66 (T): C 173.950 173.950 173.694 0.256 RESID 66 (T): CA 62.340 62.340 61.762 0.578 RESID 66 (T): CB 70.080 70.080 70.892 -0.812 RESID 66 (T): H 8.730 8.730 8.465 0.265 RESID 67 (L): N 127.110 127.110 126.887 0.223 RESID 67 (L): HA 5.060 5.060 5.232 -0.172 RESID 67 (L): C 175.770 175.770 175.195 0.575 RESID 67 (L): CA 53.900 53.900 53.445 0.455 RESID 67 (L): CB 44.260 44.260 44.270 -0.010 RESID 67 (L): H 9.410 9.410 9.151 0.259 RESID 68 (H): N 118.380 118.380 120.965 -2.585 RESID 68 (H): HA 5.240 5.240 5.315 -0.075 RESID 68 (H): C 173.150 173.150 173.467 -0.317 RESID 68 (H): CA 55.000 55.000 54.121 0.879 RESID 68 (H): CB 30.530 30.530 33.331 -2.801 RESID 68 (H): H 9.230 9.230 8.737 0.493 RESID 69 (L): N 124.460 124.460 128.862 -4.402 RESID 69 (L): HA 5.190 5.190 5.224 -0.034 RESID 69 (L): C 175.270 175.270 174.419 0.851 RESID 69 (L): CA 53.890 53.890 53.558 0.332 RESID 69 (L): CB 44.380 44.380 44.314 0.066 RESID 69 (L): H 8.340 8.340 7.567 0.773 RESID 70 (V): N 126.940 126.940 125.413 1.527 RESID 70 (V): HA 4.350 4.350 4.405 -0.055 RESID 70 (V): C 174.000 174.000 174.197 -0.197 RESID 70 (V): CA 60.800 60.800 60.419 0.381 RESID 70 (V): CB 34.910 34.910 35.888 -0.978 RESID 70 (V): H 9.200 9.200 8.198 1.002 RESID 71 (L): N 123.130 123.130 122.958 0.172 RESID 71 (L): HA 5.060 5.060 5.178 -0.118 RESID 71 (L): C 177.830 177.830 177.317 0.513 RESID 71 (L): CA 53.940 53.940 52.547 1.393 RESID 71 (L): CB 42.850 42.850 43.650 -0.800 RESID 71 (L): H 8.120 8.120 8.156 -0.036 RESID 72 (R): N 123.490 123.490 121.294 2.196 RESID 72 (R): HA 4.301 4.301 4.496 -0.195 RESID 72 (R): C 175.350 175.350 174.939 0.411 RESID 72 (R): CA 55.610 55.610 55.802 -0.192 RESID 72 (R): CB 31.350 31.350 31.248 0.102 RESID 72 (R): H 8.580 8.580 8.122 0.458 N HA C CA CB H RESID 3 (I): -1.209 -0.229 -1.683 0.125 2.256 0.368 RESID 4 (F): -2.569 0.351 -0.252 -0.251 0.267 0.057 RESID 5 (V): 0.053 -0.268 -0.042 -0.541 0.004 0.765 RESID 6 (K): -2.272 0.276 0.592 -0.619 0.437 0.170 RESID 7 (T): -2.997 0.562 0.895 0.231 0.494 -0.079 RESID 8 (L): 0.685 0.053 1.067 0.378 0.032 0.398 RESID 9 (T): -3.646 0.096 -0.144 -0.943 -0.284 0.126 RESID 10 (G): -2.128 ----- 0.194 0.518 ----- -0.211 RESID 11 (K): 0.400 0.046 0.467 -0.425 -0.014 -0.297 RESID 12 (T): -1.362 -0.053 -0.161 0.298 0.433 0.377 RESID 13 (I): 3.874 -0.202 0.913 0.405 0.090 0.726 RESID 14 (T): -0.435 0.039 -0.410 -0.654 -0.131 0.268 RESID 15 (L): -1.868 0.016 -0.370 -0.842 2.103 0.396 RESID 16 (E): -2.189 0.471 0.195 -0.943 -0.316 -0.502 RESID 17 (V): -4.541 -0.093 -0.501 -0.436 0.961 -0.086 RESID 18 (E): 0.070 0.274 1.204 -0.542 -2.182 0.061 RESID 19 (P): ----- -0.031 -3.257 -0.670 0.011 ----- RESID 20 (S): -9.813 0.144 -0.084 -2.439 0.278 -1.150 RESID 21 (D): 0.443 0.110 0.969 0.075 -0.434 0.149 RESID 22 (T): -6.080 0.037 0.253 -2.022 0.510 -0.243 RESID 23 (I): -3.196 -0.042 1.288 -0.792 -1.976 -0.191 RESID 24 (E): 0.648 0.097 -0.292 0.055 -1.125 0.829 RESID 25 (N): 2.529 0.033 0.468 -0.078 -0.120 0.115 RESID 26 (V): 1.176 -0.322 -0.024 1.760 -0.487 -0.132 RESID 27 (K): -0.955 0.505 1.599 -0.379 1.439 -0.026 RESID 28 (A): 0.246 0.188 1.180 -0.048 -0.556 -0.280 RESID 29 (K): 0.645 0.268 1.039 0.161 1.010 0.131 RESID 30 (I): 1.429 -0.115 0.700 1.295 -0.663 0.456 RESID 31 (Q): 2.647 -0.211 0.862 0.934 -0.917 0.266 RESID 32 (D): 1.099 -0.077 -0.874 0.432 -0.378 -0.386 RESID 33 (K): -1.635 -0.121 0.122 1.159 -0.003 -0.110 RESID 34 (E): -1.814 0.126 0.661 -0.406 1.355 0.511 RESID 35 (G): -0.927 ----- -0.304 -0.130 ----- 0.563 RESID 36 (I): -0.221 0.068 -0.597 0.018 2.049 -1.422 RESID 37 (P): ----- 0.055 0.327 -0.389 0.487 ----- RESID 38 (P): ----- -0.177 0.770 1.183 0.923 ----- RESID 39 (D): -1.616 0.018 -0.511 -0.486 -0.105 -0.135 RESID 40 (Q): -0.534 0.097 -0.446 -0.003 0.822 0.186 RESID 41 (Q): -1.195 -0.266 1.059 1.073 1.351 0.038 RESID 42 (R): -2.984 -0.076 -0.279 0.031 0.747 0.389 RESID 43 (L): -3.576 ----- -0.655 -1.554 2.461 0.056 RESID 44 (I): -0.792 -0.179 1.459 -1.326 0.843 0.190 RESID 45 (F): -2.505 0.004 0.227 0.681 0.375 -0.398 RESID 46 (A): 2.906 -0.024 -0.415 0.206 0.030 0.125 RESID 47 (G): -1.851 ----- -0.488 0.384 ----- -0.361 RESID 48 (K): -1.116 0.072 -0.553 -0.103 0.975 0.208 RESID 49 (Q): -3.901 0.041 0.141 -0.606 -0.262 -0.124 RESID 50 (L): -2.648 -0.043 0.996 -0.079 -1.267 -0.147 RESID 51 (E): 1.800 -0.057 -0.597 0.770 -0.724 0.114 RESID 52 (D): -6.280 -0.165 0.397 0.062 -0.486 -0.689 RESID 53 (G): 0.111 ----- 1.053 0.601 ----- 0.985 RESID 54 (R): -1.149 -0.027 0.356 0.430 -1.361 -0.168 RESID 55 (T): -4.357 0.159 0.229 -0.806 1.513 -0.005 RESID 56 (L): -6.328 0.127 1.999 0.092 -0.575 -0.759 RESID 57 (S): -0.922 0.198 1.425 -1.138 -0.395 0.597 RESID 58 (D): 1.401 0.028 0.041 0.351 -0.287 0.207 RESID 59 (Y): -0.306 0.001 -0.403 0.749 1.379 0.029 RESID 60 (N): 1.335 -0.035 0.033 0.027 -0.131 0.370 RESID 61 (I): -2.003 -0.402 -0.543 0.510 0.045 -0.719 RESID 62 (Q): -0.836 -0.255 0.028 0.342 0.313 -0.264 RESID 63 (K): -0.770 0.114 -0.748 -0.178 0.497 -0.087 RESID 64 (E): -2.932 -0.277 -0.230 0.079 -1.680 0.819 RESID 65 (S): 0.573 0.182 -1.901 0.664 0.718 0.323 RESID 66 (T): -1.034 0.140 0.256 0.578 -0.812 0.265 RESID 67 (L): 0.223 -0.172 0.575 0.455 -0.010 0.259 RESID 68 (H): -2.585 -0.075 -0.317 0.879 -2.801 0.493 RESID 69 (L): -4.402 -0.034 0.851 0.332 0.066 0.773 RESID 70 (V): 1.527 -0.055 -0.197 0.381 -0.978 1.002 RESID 71 (L): 0.172 -0.118 0.513 1.393 -0.800 -0.036 RESID 72 (R): 2.196 -0.195 0.411 -0.192 0.102 0.458 DATA CS_STAT_INFO N RMS: 2.684 ppm Count: 68 Average Difference: 1.109 +/- 2.462 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 74 Average Difference: -0.039 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 71 Average Difference: -0.154 +/- 0.839 ppm DATA CS_STAT_INFO CA RMS: 0.761 ppm Count: 71 Average Difference: -0.015 +/- 0.766 ppm DATA CS_STAT_INFO CB RMS: 1.008 ppm Count: 67 Average Difference: -0.069 +/- 1.013 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 68 Average Difference: -0.091 +/- 0.459 ppm ############################################################################ For conformer 76: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.355 1.865 RESID 2 (Q): HA 5.249 5.249 5.138 0.111 RESID 2 (Q): C 175.920 175.920 175.156 0.764 RESID 2 (Q): CA 55.080 55.080 54.701 0.379 RESID 2 (Q): CB 30.760 30.760 30.080 0.680 RESID 2 (Q): H 8.900 8.900 8.527 0.373 RESID 3 (I): N 115.340 115.340 117.423 -2.083 RESID 3 (I): HA 4.213 4.213 4.402 -0.189 RESID 3 (I): C 172.450 172.450 173.534 -1.084 RESID 3 (I): CA 59.570 59.570 58.925 0.645 RESID 3 (I): CB 42.210 42.210 41.493 0.717 RESID 3 (I): H 8.320 8.320 8.123 0.197 RESID 4 (F): N 118.110 118.110 120.683 -2.573 RESID 4 (F): HA 5.630 5.630 4.920 0.710 RESID 4 (F): C 175.320 175.320 175.470 -0.150 RESID 4 (F): CA 55.210 55.210 55.436 -0.226 RESID 4 (F): CB 41.480 41.480 39.662 1.818 RESID 4 (F): H 8.610 8.610 7.962 0.648 RESID 5 (V): N 121.000 121.000 125.694 -4.694 RESID 5 (V): HA 4.725 4.725 4.476 0.249 RESID 5 (V): C 174.870 174.870 175.971 -1.101 RESID 5 (V): CA 60.620 60.620 61.925 -1.305 RESID 5 (V): CB 34.230 34.230 32.865 1.365 RESID 5 (V): H 9.300 9.300 8.282 1.018 RESID 6 (K): N 127.520 127.520 128.381 -0.861 RESID 6 (K): HA 5.367 5.367 4.683 0.684 RESID 6 (K): C 177.140 177.140 176.932 0.208 RESID 6 (K): CA 54.520 54.520 53.313 1.207 RESID 6 (K): CB 35.050 35.050 32.086 2.965 RESID 6 (K): H 8.820 8.820 8.374 0.446 RESID 7 (T): N 115.400 115.400 115.571 -0.171 RESID 7 (T): HA 4.970 4.970 4.256 0.714 RESID 7 (T): C 176.910 176.910 176.277 0.633 RESID 7 (T): CA 60.470 60.470 62.231 -1.761 RESID 7 (T): CB 70.630 70.630 69.509 1.121 RESID 7 (T): H 8.730 8.730 7.889 0.841 RESID 8 (L): N 121.330 121.330 121.103 0.227 RESID 8 (L): HA 4.310 4.310 4.135 0.175 RESID 8 (L): C 178.800 178.800 178.488 0.312 RESID 8 (L): CA 57.580 57.580 57.682 -0.102 RESID 8 (L): CB 41.970 41.970 41.684 0.286 RESID 8 (L): H 9.100 9.100 8.926 0.174 RESID 9 (T): N 105.590 105.590 105.823 -0.233 RESID 9 (T): HA 4.428 4.428 4.214 0.214 RESID 9 (T): C 175.520 175.520 175.922 -0.402 RESID 9 (T): CA 61.400 61.400 61.956 -0.556 RESID 9 (T): CB 69.140 69.140 68.662 0.478 RESID 9 (T): H 7.630 7.630 7.802 -0.172 RESID 10 (G): N 108.890 108.890 110.705 -1.815 RESID 10 (G): C 174.070 174.070 174.135 -0.065 RESID 10 (G): CA 45.460 45.460 45.371 0.089 RESID 10 (G): H 7.810 7.810 8.119 -0.309 RESID 11 (K): N 121.600 121.600 123.248 -1.648 RESID 11 (K): HA 4.361 4.361 4.133 0.228 RESID 11 (K): C 175.940 175.940 176.004 -0.064 RESID 11 (K): CA 56.280 56.280 56.562 -0.283 RESID 11 (K): CB 33.200 33.200 32.423 0.777 RESID 11 (K): H 7.280 7.280 7.394 -0.114 RESID 12 (T): N 120.440 120.440 121.570 -1.130 RESID 12 (T): HA 5.046 5.046 4.411 0.635 RESID 12 (T): C 174.320 174.320 174.407 -0.087 RESID 12 (T): CA 62.390 62.390 63.801 -1.411 RESID 12 (T): CB 69.910 69.910 69.096 0.814 RESID 12 (T): H 8.650 8.650 8.301 0.349 RESID 13 (I): N 127.110 127.110 129.843 -2.733 RESID 13 (I): HA 4.544 4.544 4.368 0.176 RESID 13 (I): C 175.220 175.220 175.089 0.131 RESID 13 (I): CA 59.980 59.980 58.349 1.631 RESID 13 (I): CB 40.950 40.950 36.038 4.912 RESID 13 (I): H 9.450 9.450 9.131 0.319 RESID 14 (T): N 121.520 121.520 124.127 -2.607 RESID 14 (T): HA 4.964 4.964 4.857 0.107 RESID 14 (T): C 173.790 173.790 174.007 -0.217 RESID 14 (T): CA 61.940 61.940 63.116 -1.176 RESID 14 (T): CB 69.650 69.650 69.422 0.228 RESID 14 (T): H 8.710 8.710 8.692 0.018 RESID 15 (L): N 124.800 124.800 127.650 -2.850 RESID 15 (L): HA 4.780 4.780 4.703 0.077 RESID 15 (L): C 174.670 174.670 175.255 -0.585 RESID 15 (L): CA 52.830 52.830 53.837 -1.007 RESID 15 (L): CB 47.070 47.070 44.012 3.058 RESID 15 (L): H 8.710 8.710 8.579 0.131 RESID 16 (E): N 122.160 122.160 124.382 -2.222 RESID 16 (E): HA 4.917 4.917 4.979 -0.062 RESID 16 (E): C 175.860 175.860 176.446 -0.586 RESID 16 (E): CA 54.820 54.820 55.518 -0.698 RESID 16 (E): CB 29.450 29.450 30.108 -0.658 RESID 16 (E): H 8.140 8.140 8.738 -0.598 RESID 17 (V): N 117.210 117.210 120.338 -3.128 RESID 17 (V): HA 4.714 4.714 4.978 -0.264 RESID 17 (V): C 174.160 174.160 175.208 -1.048 RESID 17 (V): CA 58.430 58.430 59.010 -0.580 RESID 17 (V): CB 36.400 36.400 35.830 0.570 RESID 17 (V): H 8.900 8.900 8.950 -0.050 RESID 18 (E): N 118.990 118.990 120.787 -1.797 RESID 18 (E): HA 5.079 5.079 4.790 0.289 RESID 18 (E): C 176.160 176.160 174.792 1.368 RESID 18 (E): CA 52.720 52.720 52.908 -0.188 RESID 18 (E): CB 30.310 30.310 31.697 -1.387 RESID 18 (E): H 8.640 8.640 8.155 0.485 RESID 19 (P): HA 4.141 4.141 4.239 -0.098 RESID 19 (P): C 175.310 175.310 177.574 -2.264 RESID 19 (P): CA 65.470 65.470 65.493 -0.023 RESID 19 (P): CB 31.950 31.950 32.074 -0.124 RESID 20 (S): N 103.400 103.400 110.038 -6.638 RESID 20 (S): HA 4.370 4.370 4.382 -0.012 RESID 20 (S): C 174.660 174.660 173.580 1.080 RESID 20 (S): CA 57.400 57.400 57.942 -0.542 RESID 20 (S): CB 63.370 63.370 63.039 0.331 RESID 20 (S): H 7.040 7.040 7.892 -0.852 RESID 21 (D): N 123.480 123.480 123.820 -0.340 RESID 21 (D): HA 4.695 4.695 4.570 0.125 RESID 21 (D): C 176.360 176.360 175.451 0.909 RESID 21 (D): CA 55.700 55.700 55.435 0.265 RESID 21 (D): CB 40.800 40.800 41.603 -0.803 RESID 21 (D): H 8.030 8.030 7.756 0.274 RESID 22 (T): N 108.800 108.800 114.383 -5.583 RESID 22 (T): HA 4.920 4.920 4.719 0.201 RESID 22 (T): C 176.750 176.750 175.273 1.477 RESID 22 (T): CA 59.690 59.690 61.072 -1.382 RESID 22 (T): CB 71.200 71.200 69.931 1.269 RESID 22 (T): H 7.900 7.900 8.506 -0.606 RESID 23 (I): N 121.190 121.190 124.285 -3.095 RESID 23 (I): HA 3.657 3.657 3.931 -0.274 RESID 23 (I): C 179.040 179.040 177.306 1.734 RESID 23 (I): CA 62.260 62.260 61.767 0.493 RESID 23 (I): CB 34.350 34.350 37.076 -2.726 RESID 23 (I): H 8.560 8.560 9.153 -0.593 RESID 24 (E): N 120.830 120.830 120.601 0.229 RESID 24 (E): HA 3.917 3.917 3.903 0.014 RESID 24 (E): C 178.640 178.640 178.734 -0.094 RESID 24 (E): CA 60.220 60.220 59.757 0.463 RESID 24 (E): CB 28.280 28.280 29.504 -1.224 RESID 24 (E): H 9.760 9.760 7.867 1.893 RESID 25 (N): N 120.570 120.570 118.515 2.055 RESID 25 (N): HA 4.525 4.525 4.531 -0.006 RESID 25 (N): C 178.380 178.380 177.691 0.689 RESID 25 (N): CA 56.060 56.060 55.987 0.073 RESID 25 (N): CB 38.450 38.450 37.909 0.541 RESID 25 (N): H 7.920 7.920 7.793 0.127 RESID 26 (V): N 121.710 121.710 120.355 1.355 RESID 26 (V): HA 3.397 3.397 3.655 -0.258 RESID 26 (V): C 177.950 177.950 178.017 -0.067 RESID 26 (V): CA 67.660 67.660 66.045 1.615 RESID 26 (V): CB 30.840 30.840 30.995 -0.155 RESID 26 (V): H 8.070 8.070 7.778 0.292 RESID 27 (K): N 118.860 118.860 119.511 -0.651 RESID 27 (K): HA 4.580 4.580 4.249 0.331 RESID 27 (K): C 180.550 180.550 178.858 1.692 RESID 27 (K): CA 59.250 59.250 59.375 -0.125 RESID 27 (K): CB 33.730 33.730 32.277 1.453 RESID 27 (K): H 8.560 8.560 8.321 0.239 RESID 28 (A): N 123.440 123.440 123.120 0.320 RESID 28 (A): HA 4.160 4.160 4.084 0.076 RESID 28 (A): C 180.300 180.300 179.040 1.260 RESID 28 (A): CA 55.370 55.370 54.882 0.488 RESID 28 (A): CB 17.710 17.710 18.198 -0.488 RESID 28 (A): H 8.060 8.060 8.199 -0.139 RESID 29 (K): N 119.940 119.940 119.416 0.524 RESID 29 (K): HA 4.207 4.207 3.967 0.240 RESID 29 (K): C 180.320 180.320 178.995 1.325 RESID 29 (K): CA 59.650 59.650 59.452 0.198 RESID 29 (K): CB 33.290 33.290 32.166 1.123 RESID 29 (K): H 7.850 7.850 7.638 0.212 RESID 30 (I): N 121.080 121.080 118.879 2.201 RESID 30 (I): HA 3.507 3.507 3.790 -0.283 RESID 30 (I): C 178.310 178.310 177.552 0.758 RESID 30 (I): CA 66.150 66.150 63.533 2.617 RESID 30 (I): CB 36.800 36.800 37.054 -0.254 RESID 30 (I): H 8.280 8.280 7.401 0.879 RESID 31 (Q): N 123.490 123.490 120.709 2.781 RESID 31 (Q): HA 3.829 3.829 4.056 -0.227 RESID 31 (Q): C 178.890 178.890 178.467 0.423 RESID 31 (Q): CA 60.000 60.000 59.149 0.851 RESID 31 (Q): CB 27.720 27.720 28.503 -0.783 RESID 31 (Q): H 8.580 8.580 8.371 0.209 RESID 32 (D): N 119.360 119.360 119.595 -0.235 RESID 32 (D): HA 4.354 4.354 4.379 -0.025 RESID 32 (D): C 177.250 177.250 177.654 -0.404 RESID 32 (D): CA 57.190 57.190 57.031 0.159 RESID 32 (D): CB 40.580 40.580 40.846 -0.266 RESID 32 (D): H 8.010 8.010 8.142 -0.132 RESID 33 (K): N 115.130 115.130 117.541 -2.411 RESID 33 (K): HA 4.337 4.337 4.382 -0.045 RESID 33 (K): C 177.870 177.870 178.232 -0.362 RESID 33 (K): CA 58.050 58.050 57.829 0.221 RESID 33 (K): CB 34.170 34.170 34.053 0.117 RESID 33 (K): H 7.430 7.430 7.481 -0.051 RESID 34 (E): N 113.870 113.870 115.559 -1.689 RESID 34 (E): HA 4.625 4.625 4.494 0.131 RESID 34 (E): C 177.840 177.840 177.342 0.498 RESID 34 (E): CA 55.170 55.170 55.368 -0.198 RESID 34 (E): CB 32.660 32.660 31.160 1.500 RESID 34 (E): H 8.740 8.740 8.123 0.617 RESID 35 (G): N 108.650 108.650 109.092 -0.442 RESID 35 (G): C 173.960 173.960 174.474 -0.514 RESID 35 (G): CA 46.080 46.080 45.929 0.151 RESID 35 (G): H 8.530 8.530 7.986 0.544 RESID 36 (I): N 119.880 119.880 121.274 -1.394 RESID 36 (I): HA 4.445 4.445 4.368 0.077 RESID 36 (I): C 173.590 173.590 174.102 -0.512 RESID 36 (I): CA 57.750 57.750 57.679 0.071 RESID 36 (I): CB 40.580 40.580 38.943 1.637 RESID 36 (I): H 6.150 6.150 7.677 -1.527 RESID 37 (P): HA 4.634 4.634 4.701 -0.067 RESID 37 (P): C 176.940 176.940 176.426 0.514 RESID 37 (P): CA 61.660 61.660 61.536 0.124 RESID 37 (P): CB 31.850 31.850 31.179 0.671 RESID 38 (P): HA 4.117 4.117 4.138 -0.021 RESID 38 (P): C 178.320 178.320 178.147 0.173 RESID 38 (P): CA 66.260 66.260 65.885 0.375 RESID 38 (P): CB 32.890 32.890 31.725 1.165 RESID 39 (D): N 113.380 113.380 114.226 -0.846 RESID 39 (D): HA 4.430 4.430 4.408 0.022 RESID 39 (D): C 177.090 177.090 177.044 0.046 RESID 39 (D): CA 55.640 55.640 56.096 -0.456 RESID 39 (D): CB 39.540 39.540 40.122 -0.582 RESID 39 (D): H 8.550 8.550 8.633 -0.083 RESID 40 (Q): N 116.780 116.780 116.377 0.403 RESID 40 (Q): HA 4.464 4.464 4.714 -0.250 RESID 40 (Q): C 175.380 175.380 176.277 -0.897 RESID 40 (Q): CA 55.640 55.640 55.098 0.542 RESID 40 (Q): CB 30.140 30.140 29.974 0.166 RESID 40 (Q): H 7.820 7.820 7.854 -0.034 RESID 41 (Q): N 117.720 117.720 119.355 -1.635 RESID 41 (Q): HA 4.244 4.244 4.422 -0.178 RESID 41 (Q): C 176.300 176.300 176.192 0.108 RESID 41 (Q): CA 56.470 56.470 56.269 0.201 RESID 41 (Q): CB 31.650 31.650 29.691 1.960 RESID 41 (Q): H 7.480 7.480 7.428 0.052 RESID 42 (R): N 122.680 122.680 122.694 -0.014 RESID 42 (R): HA 4.500 4.500 4.619 -0.119 RESID 42 (R): C 174.050 174.050 174.607 -0.557 RESID 42 (R): CA 55.050 55.050 54.813 0.237 RESID 42 (R): CB 31.750 31.750 33.414 -1.664 RESID 42 (R): H 8.530 8.530 8.215 0.315 RESID 43 (L): N 124.040 124.040 126.633 -2.593 RESID 43 (L): C 175.290 175.290 176.098 -0.808 RESID 43 (L): CA 52.980 52.980 54.204 -1.224 RESID 43 (L): CB 45.790 45.790 42.435 3.354 RESID 43 (L): H 8.820 8.820 8.863 -0.043 RESID 44 (I): N 121.920 121.920 118.822 3.098 RESID 44 (I): HA 4.992 4.992 5.516 -0.524 RESID 44 (I): C 176.060 176.060 174.335 1.725 RESID 44 (I): CA 58.980 58.980 58.780 0.200 RESID 44 (I): CB 41.420 41.420 42.042 -0.622 RESID 44 (I): H 9.030 9.030 8.924 0.106 RESID 45 (F): N 125.390 125.390 125.542 -0.152 RESID 45 (F): HA 5.045 5.045 5.057 -0.012 RESID 45 (F): C 174.470 174.470 174.550 -0.080 RESID 45 (F): CA 57.020 57.020 57.322 -0.302 RESID 45 (F): CB 43.760 43.760 43.255 0.505 RESID 45 (F): H 8.830 8.830 9.038 -0.208 RESID 46 (A): N 132.200 132.200 126.966 5.234 RESID 46 (A): HA 3.690 3.690 3.528 0.162 RESID 46 (A): C 177.290 177.290 177.586 -0.296 RESID 46 (A): CA 52.540 52.540 52.887 -0.347 RESID 46 (A): CB 16.570 16.570 16.995 -0.425 RESID 46 (A): H 8.810 8.810 8.272 0.538 RESID 47 (G): N 102.340 102.340 101.474 0.866 RESID 47 (G): C 173.810 173.810 174.433 -0.623 RESID 47 (G): CA 45.350 45.350 45.045 0.304 RESID 47 (G): H 8.130 8.130 8.239 -0.109 RESID 48 (K): N 121.570 121.570 120.440 1.130 RESID 48 (K): HA 4.622 4.622 4.724 -0.102 RESID 48 (K): C 174.700 174.700 174.799 -0.099 RESID 48 (K): CA 54.550 54.550 54.371 0.179 RESID 48 (K): CB 34.530 34.530 35.611 -1.081 RESID 48 (K): H 7.980 7.980 8.083 -0.103 RESID 49 (Q): N 122.410 122.410 121.148 1.262 RESID 49 (Q): HA 4.560 4.560 4.717 -0.157 RESID 49 (Q): C 175.670 175.670 175.751 -0.081 RESID 49 (Q): CA 55.740 55.740 55.920 -0.180 RESID 49 (Q): CB 29.000 29.000 29.580 -0.580 RESID 49 (Q): H 8.600 8.600 8.552 0.048 RESID 50 (L): N 125.520 125.520 125.862 -0.342 RESID 50 (L): HA 4.090 4.090 4.275 -0.185 RESID 50 (L): C 176.660 176.660 176.947 -0.287 RESID 50 (L): CA 54.240 54.240 54.400 -0.160 RESID 50 (L): CB 41.570 41.570 40.389 1.181 RESID 50 (L): H 8.530 8.530 8.570 -0.040 RESID 51 (E): N 122.940 122.940 125.020 -2.080 RESID 51 (E): HA 4.488 4.488 4.451 0.037 RESID 51 (E): C 175.870 175.870 176.306 -0.436 RESID 51 (E): CA 55.960 55.960 55.669 0.291 RESID 51 (E): CB 31.570 31.570 30.857 0.713 RESID 51 (E): H 8.400 8.400 8.460 -0.060 RESID 52 (D): N 120.030 120.030 123.266 -3.236 RESID 52 (D): HA 4.359 4.359 4.543 -0.184 RESID 52 (D): C 177.330 177.330 178.016 -0.686 RESID 52 (D): CA 56.960 56.960 57.276 -0.316 RESID 52 (D): CB 40.850 40.850 40.950 -0.100 RESID 52 (D): H 8.160 8.160 8.794 -0.634 RESID 53 (G): N 106.660 106.660 107.458 -0.798 RESID 53 (G): C 174.870 174.870 174.372 0.498 RESID 53 (G): CA 45.170 45.170 45.069 0.100 RESID 53 (G): H 9.390 9.390 8.439 0.951 RESID 54 (R): N 119.050 119.050 119.917 -0.867 RESID 54 (R): HA 4.695 4.695 4.580 0.115 RESID 54 (R): C 175.350 175.350 175.022 0.328 RESID 54 (R): CA 54.390 54.390 55.000 -0.610 RESID 54 (R): CB 32.650 32.650 31.617 1.033 RESID 54 (R): H 7.460 7.460 7.478 -0.018 RESID 55 (T): N 108.400 108.400 111.852 -3.452 RESID 55 (T): HA 5.240 5.240 5.225 0.015 RESID 55 (T): C 176.560 176.560 176.225 0.335 RESID 55 (T): CA 59.690 59.690 59.844 -0.155 RESID 55 (T): CB 72.260 72.260 71.483 0.777 RESID 55 (T): H 8.730 8.730 8.185 0.545 RESID 56 (L): N 117.920 117.920 121.521 -3.601 RESID 56 (L): HA 4.060 4.060 4.004 0.056 RESID 56 (L): C 180.810 180.810 178.621 2.189 RESID 56 (L): CA 58.710 58.710 58.357 0.353 RESID 56 (L): CB 40.370 40.370 41.142 -0.772 RESID 56 (L): H 8.140 8.140 8.258 -0.118 RESID 57 (S): N 113.330 113.330 113.452 -0.122 RESID 57 (S): HA 4.370 4.370 4.144 0.226 RESID 57 (S): C 178.310 178.310 176.677 1.633 RESID 57 (S): CA 61.080 61.080 60.889 0.191 RESID 57 (S): CB 62.530 62.530 62.751 -0.221 RESID 57 (S): H 8.470 8.470 8.024 0.446 RESID 58 (D): N 124.190 124.190 122.620 1.570 RESID 58 (D): HA 4.296 4.296 4.356 -0.061 RESID 58 (D): C 177.400 177.400 176.685 0.715 RESID 58 (D): CA 57.180 57.180 55.947 1.232 RESID 58 (D): CB 40.100 40.100 40.625 -0.525 RESID 58 (D): H 7.930 7.930 8.010 -0.080 RESID 59 (Y): N 115.510 115.510 115.715 -0.205 RESID 59 (Y): HA 4.670 4.670 4.638 0.032 RESID 59 (Y): C 174.700 174.700 175.310 -0.610 RESID 59 (Y): CA 58.250 58.250 57.277 0.973 RESID 59 (Y): CB 40.070 40.070 38.562 1.508 RESID 59 (Y): H 7.250 7.250 7.384 -0.134 RESID 60 (N): N 115.900 115.900 115.910 -0.010 RESID 60 (N): HA 4.355 4.355 4.363 -0.008 RESID 60 (N): C 174.340 174.340 174.375 -0.035 RESID 60 (N): CA 54.120 54.120 53.872 0.248 RESID 60 (N): CB 37.410 37.410 37.445 -0.035 RESID 60 (N): H 8.150 8.150 7.798 0.352 RESID 61 (I): N 118.600 118.600 120.346 -1.746 RESID 61 (I): HA 3.393 3.393 3.962 -0.569 RESID 61 (I): C 174.610 174.610 175.437 -0.827 RESID 61 (I): CA 62.420 62.420 62.089 0.331 RESID 61 (I): CB 36.740 36.740 36.528 0.212 RESID 61 (I): H 7.250 7.250 8.139 -0.889 RESID 62 (Q): N 124.740 124.740 127.447 -2.707 RESID 62 (Q): HA 4.506 4.506 4.681 -0.175 RESID 62 (Q): C 175.970 175.970 175.347 0.623 RESID 62 (Q): CA 53.660 53.660 53.620 0.040 RESID 62 (Q): CB 31.650 31.650 30.342 1.308 RESID 62 (Q): H 7.610 7.610 7.994 -0.384 RESID 63 (K): N 120.300 120.300 119.643 0.657 RESID 63 (K): HA 4.001 4.001 3.871 0.130 RESID 63 (K): C 175.810 175.810 176.408 -0.598 RESID 63 (K): CA 57.790 57.790 58.125 -0.335 RESID 63 (K): CB 32.650 32.650 31.212 1.438 RESID 63 (K): H 8.490 8.490 8.553 -0.063 RESID 64 (E): N 113.950 113.950 117.311 -3.361 RESID 64 (E): HA 3.465 3.465 3.680 -0.215 RESID 64 (E): C 175.250 175.250 175.255 -0.005 RESID 64 (E): CA 57.890 57.890 57.418 0.472 RESID 64 (E): CB 25.900 25.900 27.758 -1.857 RESID 64 (E): H 9.280 9.280 8.630 0.650 RESID 65 (S): N 114.730 114.730 115.704 -0.974 RESID 65 (S): HA 4.640 4.640 4.386 0.254 RESID 65 (S): C 172.160 172.160 173.361 -1.201 RESID 65 (S): CA 60.890 60.890 59.578 1.312 RESID 65 (S): CB 64.910 64.910 63.890 1.020 RESID 65 (S): H 7.670 7.670 7.583 0.087 RESID 66 (T): N 117.110 117.110 121.039 -3.929 RESID 66 (T): HA 5.270 5.270 4.805 0.465 RESID 66 (T): C 173.950 173.950 173.787 0.163 RESID 66 (T): CA 62.340 62.340 61.860 0.480 RESID 66 (T): CB 70.080 70.080 69.509 0.571 RESID 66 (T): H 8.730 8.730 8.210 0.520 RESID 67 (L): N 127.110 127.110 126.954 0.156 RESID 67 (L): HA 5.060 5.060 5.045 0.015 RESID 67 (L): C 175.770 175.770 175.313 0.457 RESID 67 (L): CA 53.900 53.900 53.034 0.866 RESID 67 (L): CB 44.260 44.260 44.753 -0.493 RESID 67 (L): H 9.410 9.410 8.098 1.312 RESID 68 (H): N 118.380 118.380 116.356 2.024 RESID 68 (H): HA 5.240 5.240 5.693 -0.453 RESID 68 (H): C 173.150 173.150 174.207 -1.057 RESID 68 (H): CA 55.000 55.000 54.662 0.338 RESID 68 (H): CB 30.530 30.530 34.551 -4.021 RESID 68 (H): H 9.230 9.230 8.654 0.576 RESID 69 (L): N 124.460 124.460 122.387 2.073 RESID 69 (L): HA 5.190 5.190 5.340 -0.150 RESID 69 (L): C 175.270 175.270 174.454 0.816 RESID 69 (L): CA 53.890 53.890 54.533 -0.643 RESID 69 (L): CB 44.380 44.380 45.374 -0.994 RESID 69 (L): H 8.340 8.340 8.269 0.071 RESID 70 (V): N 126.940 126.940 125.877 1.063 RESID 70 (V): HA 4.350 4.350 4.611 -0.261 RESID 70 (V): C 174.000 174.000 173.591 0.409 RESID 70 (V): CA 60.800 60.800 59.534 1.266 RESID 70 (V): CB 34.910 34.910 35.941 -1.031 RESID 70 (V): H 9.200 9.200 8.187 1.013 RESID 71 (L): N 123.130 123.130 129.189 -6.059 RESID 71 (L): HA 5.060 5.060 4.574 0.486 RESID 71 (L): C 177.830 177.830 176.310 1.520 RESID 71 (L): CA 53.940 53.940 54.383 -0.443 RESID 71 (L): CB 42.850 42.850 41.594 1.256 RESID 71 (L): H 8.120 8.120 8.534 -0.414 RESID 72 (R): N 123.490 123.490 128.374 -4.884 RESID 72 (R): HA 4.301 4.301 4.389 -0.088 RESID 72 (R): C 175.350 175.350 175.013 0.337 RESID 72 (R): CA 55.610 55.610 56.074 -0.464 RESID 72 (R): CB 31.350 31.350 31.152 0.198 RESID 72 (R): H 8.580 8.580 8.398 0.182 N HA C CA CB H RESID 3 (I): -2.083 -0.189 -1.084 0.645 0.717 0.197 RESID 4 (F): -2.573 0.710 -0.150 -0.226 1.818 0.648 RESID 5 (V): -4.694 0.249 -1.101 -1.305 1.365 1.018 RESID 6 (K): -0.861 0.684 0.208 1.207 2.965 0.446 RESID 7 (T): -0.171 0.714 0.633 -1.761 1.121 0.841 RESID 8 (L): 0.227 0.175 0.312 -0.102 0.286 0.174 RESID 9 (T): -0.233 0.214 -0.402 -0.556 0.478 -0.172 RESID 10 (G): -1.815 ----- -0.065 0.089 ----- -0.309 RESID 11 (K): -1.648 0.228 -0.064 -0.283 0.777 -0.114 RESID 12 (T): -1.130 0.635 -0.087 -1.411 0.814 0.349 RESID 13 (I): -2.733 0.176 0.131 1.631 4.912 0.319 RESID 14 (T): -2.607 0.107 -0.217 -1.176 0.228 0.018 RESID 15 (L): -2.850 0.077 -0.585 -1.007 3.058 0.131 RESID 16 (E): -2.222 -0.062 -0.586 -0.698 -0.658 -0.598 RESID 17 (V): -3.128 -0.264 -1.048 -0.580 0.570 -0.050 RESID 18 (E): -1.797 0.289 1.368 -0.188 -1.387 0.485 RESID 19 (P): ----- -0.098 -2.264 -0.023 -0.124 ----- RESID 20 (S): -6.638 -0.012 1.080 -0.542 0.331 -0.852 RESID 21 (D): -0.340 0.125 0.909 0.265 -0.803 0.274 RESID 22 (T): -5.583 0.201 1.477 -1.382 1.269 -0.606 RESID 23 (I): -3.095 -0.274 1.734 0.493 -2.726 -0.593 RESID 24 (E): 0.229 0.014 -0.094 0.463 -1.224 1.893 RESID 25 (N): 2.055 -0.006 0.689 0.073 0.541 0.127 RESID 26 (V): 1.355 -0.258 -0.067 1.615 -0.155 0.292 RESID 27 (K): -0.651 0.331 1.692 -0.125 1.453 0.239 RESID 28 (A): 0.320 0.076 1.260 0.488 -0.488 -0.139 RESID 29 (K): 0.524 0.240 1.325 0.198 1.123 0.212 RESID 30 (I): 2.201 -0.283 0.758 2.617 -0.254 0.879 RESID 31 (Q): 2.781 -0.227 0.423 0.851 -0.783 0.209 RESID 32 (D): -0.235 -0.025 -0.404 0.159 -0.266 -0.132 RESID 33 (K): -2.411 -0.045 -0.362 0.221 0.117 -0.051 RESID 34 (E): -1.689 0.131 0.498 -0.198 1.500 0.617 RESID 35 (G): -0.442 ----- -0.514 0.151 ----- 0.544 RESID 36 (I): -1.394 0.077 -0.512 0.071 1.637 -1.527 RESID 37 (P): ----- -0.067 0.514 0.124 0.671 ----- RESID 38 (P): ----- -0.021 0.173 0.375 1.165 ----- RESID 39 (D): -0.846 0.022 0.046 -0.456 -0.582 -0.083 RESID 40 (Q): 0.403 -0.250 -0.897 0.542 0.166 -0.034 RESID 41 (Q): -1.635 -0.178 0.108 0.201 1.960 0.052 RESID 42 (R): -0.014 -0.119 -0.557 0.237 -1.664 0.315 RESID 43 (L): -2.593 ----- -0.808 -1.224 3.354 -0.043 RESID 44 (I): 3.098 -0.524 1.725 0.200 -0.622 0.106 RESID 45 (F): -0.152 -0.012 -0.080 -0.302 0.505 -0.208 RESID 46 (A): 5.234 0.162 -0.296 -0.347 -0.425 0.538 RESID 47 (G): 0.866 ----- -0.623 0.304 ----- -0.109 RESID 48 (K): 1.130 -0.102 -0.099 0.179 -1.081 -0.103 RESID 49 (Q): 1.262 -0.157 -0.081 -0.180 -0.580 0.048 RESID 50 (L): -0.342 -0.185 -0.287 -0.160 1.181 -0.040 RESID 51 (E): -2.080 0.037 -0.436 0.291 0.713 -0.060 RESID 52 (D): -3.236 -0.184 -0.686 -0.316 -0.100 -0.634 RESID 53 (G): -0.798 ----- 0.498 0.100 ----- 0.951 RESID 54 (R): -0.867 0.115 0.328 -0.610 1.033 -0.018 RESID 55 (T): -3.452 0.015 0.335 -0.155 0.777 0.545 RESID 56 (L): -3.601 0.056 2.189 0.353 -0.772 -0.118 RESID 57 (S): -0.122 0.226 1.633 0.191 -0.221 0.446 RESID 58 (D): 1.570 -0.061 0.715 1.232 -0.525 -0.080 RESID 59 (Y): -0.205 0.032 -0.610 0.973 1.508 -0.134 RESID 60 (N): -0.010 -0.008 -0.035 0.248 -0.035 0.352 RESID 61 (I): -1.746 -0.569 -0.827 0.331 0.212 -0.889 RESID 62 (Q): -2.707 -0.175 0.623 0.040 1.308 -0.384 RESID 63 (K): 0.657 0.130 -0.598 -0.335 1.438 -0.063 RESID 64 (E): -3.361 -0.215 -0.005 0.472 -1.857 0.650 RESID 65 (S): -0.974 0.254 -1.201 1.312 1.020 0.087 RESID 66 (T): -3.929 0.465 0.163 0.480 0.571 0.520 RESID 67 (L): 0.156 0.015 0.457 0.866 -0.493 1.312 RESID 68 (H): 2.024 -0.453 -1.057 0.338 -4.021 0.576 RESID 69 (L): 2.073 -0.150 0.816 -0.643 -0.994 0.071 RESID 70 (V): 1.063 -0.261 0.409 1.266 -1.031 1.013 RESID 71 (L): -6.059 0.486 1.520 -0.443 1.256 -0.414 RESID 72 (R): -4.884 -0.088 0.337 -0.464 0.198 0.182 DATA CS_STAT_INFO N RMS: 2.436 ppm Count: 68 Average Difference: 0.964 +/- 2.254 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 74 Average Difference: -0.060 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.846 ppm Count: 71 Average Difference: -0.128 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 0.752 ppm Count: 71 Average Difference: -0.071 +/- 0.754 ppm DATA CS_STAT_INFO CB RMS: 1.408 ppm Count: 67 Average Difference: -0.342 +/- 1.376 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 68 Average Difference: -0.140 +/- 0.529 ppm ############################################################################ For conformer 77: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 123.556 -0.336 RESID 2 (Q): HA 5.249 5.249 4.875 0.374 RESID 2 (Q): C 175.920 175.920 175.911 0.009 RESID 2 (Q): CA 55.080 55.080 56.556 -1.476 RESID 2 (Q): CB 30.760 30.760 28.528 2.232 RESID 2 (Q): H 8.900 8.900 8.861 0.039 RESID 3 (I): N 115.340 115.340 115.851 -0.511 RESID 3 (I): HA 4.213 4.213 4.102 0.111 RESID 3 (I): C 172.450 172.450 173.204 -0.754 RESID 3 (I): CA 59.570 59.570 59.048 0.522 RESID 3 (I): CB 42.210 42.210 42.175 0.035 RESID 3 (I): H 8.320 8.320 8.140 0.180 RESID 4 (F): N 118.110 118.110 118.343 -0.233 RESID 4 (F): HA 5.630 5.630 5.395 0.235 RESID 4 (F): C 175.320 175.320 175.298 0.022 RESID 4 (F): CA 55.210 55.210 54.871 0.339 RESID 4 (F): CB 41.480 41.480 41.969 -0.489 RESID 4 (F): H 8.610 8.610 8.103 0.507 RESID 5 (V): N 121.000 121.000 122.810 -1.810 RESID 5 (V): HA 4.725 4.725 4.803 -0.078 RESID 5 (V): C 174.870 174.870 174.969 -0.099 RESID 5 (V): CA 60.620 60.620 61.274 -0.654 RESID 5 (V): CB 34.230 34.230 32.962 1.268 RESID 5 (V): H 9.300 9.300 8.486 0.814 RESID 6 (K): N 127.520 127.520 129.343 -1.823 RESID 6 (K): HA 5.367 5.367 4.837 0.530 RESID 6 (K): C 177.140 177.140 176.414 0.726 RESID 6 (K): CA 54.520 54.520 56.031 -1.511 RESID 6 (K): CB 35.050 35.050 34.554 0.496 RESID 6 (K): H 8.820 8.820 9.010 -0.190 RESID 7 (T): N 115.400 115.400 117.268 -1.868 RESID 7 (T): HA 4.970 4.970 4.628 0.342 RESID 7 (T): C 176.910 176.910 175.758 1.152 RESID 7 (T): CA 60.470 60.470 60.319 0.151 RESID 7 (T): CB 70.630 70.630 71.132 -0.502 RESID 7 (T): H 8.730 8.730 8.819 -0.089 RESID 8 (L): N 121.330 121.330 124.825 -3.495 RESID 8 (L): HA 4.310 4.310 4.103 0.207 RESID 8 (L): C 178.800 178.800 177.176 1.624 RESID 8 (L): CA 57.580 57.580 57.744 -0.164 RESID 8 (L): CB 41.970 41.970 42.035 -0.065 RESID 8 (L): H 9.100 9.100 8.989 0.111 RESID 9 (T): N 105.590 105.590 107.778 -2.188 RESID 9 (T): HA 4.428 4.428 4.232 0.196 RESID 9 (T): C 175.520 175.520 175.580 -0.060 RESID 9 (T): CA 61.400 61.400 61.875 -0.475 RESID 9 (T): CB 69.140 69.140 68.615 0.524 RESID 9 (T): H 7.630 7.630 7.615 0.015 RESID 10 (G): N 108.890 108.890 110.828 -1.938 RESID 10 (G): C 174.070 174.070 174.152 -0.082 RESID 10 (G): CA 45.460 45.460 45.266 0.194 RESID 10 (G): H 7.810 7.810 8.509 -0.699 RESID 11 (K): N 121.600 121.600 121.012 0.588 RESID 11 (K): HA 4.361 4.361 4.444 -0.083 RESID 11 (K): C 175.940 175.940 175.752 0.188 RESID 11 (K): CA 56.280 56.280 55.622 0.658 RESID 11 (K): CB 33.200 33.200 33.217 -0.017 RESID 11 (K): H 7.280 7.280 8.008 -0.728 RESID 12 (T): N 120.440 120.440 116.717 3.723 RESID 12 (T): HA 5.046 5.046 4.933 0.113 RESID 12 (T): C 174.320 174.320 174.573 -0.253 RESID 12 (T): CA 62.390 62.390 61.518 0.872 RESID 12 (T): CB 69.910 69.910 69.840 0.070 RESID 12 (T): H 8.650 8.650 8.244 0.406 RESID 13 (I): N 127.110 127.110 127.719 -0.609 RESID 13 (I): HA 4.544 4.544 4.164 0.380 RESID 13 (I): C 175.220 175.220 175.335 -0.115 RESID 13 (I): CA 59.980 59.980 62.331 -2.351 RESID 13 (I): CB 40.950 40.950 38.707 2.243 RESID 13 (I): H 9.450 9.450 8.433 1.017 RESID 14 (T): N 121.520 121.520 123.703 -2.183 RESID 14 (T): HA 4.964 4.964 4.865 0.099 RESID 14 (T): C 173.790 173.790 174.237 -0.447 RESID 14 (T): CA 61.940 61.940 62.202 -0.262 RESID 14 (T): CB 69.650 69.650 69.633 0.017 RESID 14 (T): H 8.710 8.710 8.319 0.391 RESID 15 (L): N 124.800 124.800 127.786 -2.986 RESID 15 (L): HA 4.780 4.780 4.619 0.161 RESID 15 (L): C 174.670 174.670 175.435 -0.765 RESID 15 (L): CA 52.830 52.830 53.854 -1.024 RESID 15 (L): CB 47.070 47.070 44.253 2.817 RESID 15 (L): H 8.710 8.710 8.320 0.390 RESID 16 (E): N 122.160 122.160 124.131 -1.971 RESID 16 (E): HA 4.917 4.917 4.426 0.491 RESID 16 (E): C 175.860 175.860 175.570 0.290 RESID 16 (E): CA 54.820 54.820 55.554 -0.735 RESID 16 (E): CB 29.450 29.450 30.023 -0.572 RESID 16 (E): H 8.140 8.140 8.637 -0.497 RESID 17 (V): N 117.210 117.210 119.450 -2.240 RESID 17 (V): HA 4.714 4.714 4.522 0.192 RESID 17 (V): C 174.160 174.160 174.439 -0.279 RESID 17 (V): CA 58.430 58.430 58.912 -0.482 RESID 17 (V): CB 36.400 36.400 34.681 1.720 RESID 17 (V): H 8.900 8.900 8.781 0.119 RESID 18 (E): N 118.990 118.990 118.449 0.541 RESID 18 (E): HA 5.079 5.079 4.872 0.207 RESID 18 (E): C 176.160 176.160 175.386 0.774 RESID 18 (E): CA 52.720 52.720 53.009 -0.289 RESID 18 (E): CB 30.310 30.310 32.125 -1.815 RESID 18 (E): H 8.640 8.640 8.045 0.595 RESID 19 (P): HA 4.141 4.141 4.257 -0.116 RESID 19 (P): C 175.310 175.310 177.919 -2.609 RESID 19 (P): CA 65.470 65.470 65.337 0.133 RESID 19 (P): CB 31.950 31.950 32.078 -0.128 RESID 20 (S): N 103.400 103.400 109.623 -6.223 RESID 20 (S): HA 4.370 4.370 4.330 0.040 RESID 20 (S): C 174.660 174.660 174.490 0.170 RESID 20 (S): CA 57.400 57.400 57.859 -0.459 RESID 20 (S): CB 63.370 63.370 62.916 0.454 RESID 20 (S): H 7.040 7.040 7.948 -0.908 RESID 21 (D): N 123.480 123.480 125.337 -1.857 RESID 21 (D): HA 4.695 4.695 4.627 0.068 RESID 21 (D): C 176.360 176.360 175.808 0.552 RESID 21 (D): CA 55.700 55.700 55.869 -0.169 RESID 21 (D): CB 40.800 40.800 41.666 -0.866 RESID 21 (D): H 8.030 8.030 7.961 0.069 RESID 22 (T): N 108.800 108.800 114.459 -5.659 RESID 22 (T): HA 4.920 4.920 4.535 0.385 RESID 22 (T): C 176.750 176.750 175.912 0.838 RESID 22 (T): CA 59.690 59.690 61.887 -2.197 RESID 22 (T): CB 71.200 71.200 69.948 1.252 RESID 22 (T): H 7.900 7.900 8.265 -0.365 RESID 23 (I): N 121.190 121.190 122.659 -1.469 RESID 23 (I): HA 3.657 3.657 3.741 -0.084 RESID 23 (I): C 179.040 179.040 177.692 1.348 RESID 23 (I): CA 62.260 62.260 61.996 0.264 RESID 23 (I): CB 34.350 34.350 36.179 -1.829 RESID 23 (I): H 8.560 8.560 8.837 -0.277 RESID 24 (E): N 120.830 120.830 120.847 -0.017 RESID 24 (E): HA 3.917 3.917 3.829 0.088 RESID 24 (E): C 178.640 178.640 178.797 -0.157 RESID 24 (E): CA 60.220 60.220 59.929 0.291 RESID 24 (E): CB 28.280 28.280 29.422 -1.142 RESID 24 (E): H 9.760 9.760 8.366 1.394 RESID 25 (N): N 120.570 120.570 117.189 3.381 RESID 25 (N): HA 4.525 4.525 4.506 0.019 RESID 25 (N): C 178.380 178.380 178.020 0.360 RESID 25 (N): CA 56.060 56.060 55.972 0.088 RESID 25 (N): CB 38.450 38.450 38.585 -0.135 RESID 25 (N): H 7.920 7.920 7.875 0.045 RESID 26 (V): N 121.710 121.710 120.279 1.431 RESID 26 (V): HA 3.397 3.397 3.530 -0.133 RESID 26 (V): C 177.950 177.950 178.105 -0.155 RESID 26 (V): CA 67.660 67.660 66.681 0.979 RESID 26 (V): CB 30.840 30.840 31.311 -0.471 RESID 26 (V): H 8.070 8.070 7.706 0.364 RESID 27 (K): N 118.860 118.860 119.546 -0.686 RESID 27 (K): HA 4.580 4.580 4.132 0.448 RESID 27 (K): C 180.550 180.550 179.084 1.466 RESID 27 (K): CA 59.250 59.250 59.549 -0.299 RESID 27 (K): CB 33.730 33.730 32.055 1.675 RESID 27 (K): H 8.560 8.560 7.678 0.882 RESID 28 (A): N 123.440 123.440 121.941 1.499 RESID 28 (A): HA 4.160 4.160 4.027 0.133 RESID 28 (A): C 180.300 180.300 179.071 1.229 RESID 28 (A): CA 55.370 55.370 55.624 -0.254 RESID 28 (A): CB 17.710 17.710 18.509 -0.799 RESID 28 (A): H 8.060 8.060 7.845 0.215 RESID 29 (K): N 119.940 119.940 117.872 2.068 RESID 29 (K): HA 4.207 4.207 4.107 0.100 RESID 29 (K): C 180.320 180.320 178.331 1.989 RESID 29 (K): CA 59.650 59.650 58.922 0.728 RESID 29 (K): CB 33.290 33.290 32.189 1.101 RESID 29 (K): H 7.850 7.850 7.408 0.442 RESID 30 (I): N 121.080 121.080 119.892 1.188 RESID 30 (I): HA 3.507 3.507 3.649 -0.142 RESID 30 (I): C 178.310 178.310 177.362 0.948 RESID 30 (I): CA 66.150 66.150 64.618 1.532 RESID 30 (I): CB 36.800 36.800 37.251 -0.451 RESID 30 (I): H 8.280 8.280 8.229 0.051 RESID 31 (Q): N 123.490 123.490 119.902 3.588 RESID 31 (Q): HA 3.829 3.829 3.993 -0.164 RESID 31 (Q): C 178.890 178.890 178.424 0.466 RESID 31 (Q): CA 60.000 60.000 59.009 0.991 RESID 31 (Q): CB 27.720 27.720 28.451 -0.731 RESID 31 (Q): H 8.580 8.580 8.193 0.387 RESID 32 (D): N 119.360 119.360 118.873 0.487 RESID 32 (D): HA 4.354 4.354 4.424 -0.070 RESID 32 (D): C 177.250 177.250 177.399 -0.149 RESID 32 (D): CA 57.190 57.190 56.641 0.549 RESID 32 (D): CB 40.580 40.580 40.601 -0.021 RESID 32 (D): H 8.010 8.010 7.894 0.116 RESID 33 (K): N 115.130 115.130 118.128 -2.998 RESID 33 (K): HA 4.337 4.337 4.391 -0.054 RESID 33 (K): C 177.870 177.870 178.339 -0.469 RESID 33 (K): CA 58.050 58.050 57.383 0.666 RESID 33 (K): CB 34.170 34.170 34.397 -0.227 RESID 33 (K): H 7.430 7.430 7.495 -0.065 RESID 34 (E): N 113.870 113.870 117.274 -3.404 RESID 34 (E): HA 4.625 4.625 4.422 0.203 RESID 34 (E): C 177.840 177.840 177.556 0.284 RESID 34 (E): CA 55.170 55.170 56.573 -1.403 RESID 34 (E): CB 32.660 32.660 30.722 1.938 RESID 34 (E): H 8.740 8.740 7.742 0.998 RESID 35 (G): N 108.650 108.650 109.712 -1.062 RESID 35 (G): C 173.960 173.960 174.480 -0.520 RESID 35 (G): CA 46.080 46.080 45.768 0.312 RESID 35 (G): H 8.530 8.530 8.333 0.197 RESID 36 (I): N 119.880 119.880 117.603 2.277 RESID 36 (I): HA 4.445 4.445 4.438 0.007 RESID 36 (I): C 173.590 173.590 174.049 -0.459 RESID 36 (I): CA 57.750 57.750 57.679 0.071 RESID 36 (I): CB 40.580 40.580 37.887 2.693 RESID 36 (I): H 6.150 6.150 7.620 -1.470 RESID 37 (P): HA 4.634 4.634 5.156 -0.522 RESID 37 (P): C 176.940 176.940 176.576 0.364 RESID 37 (P): CA 61.660 61.660 61.229 0.431 RESID 37 (P): CB 31.850 31.850 31.029 0.821 RESID 38 (P): HA 4.117 4.117 4.173 -0.056 RESID 38 (P): C 178.320 178.320 178.824 -0.504 RESID 38 (P): CA 66.260 66.260 65.491 0.769 RESID 38 (P): CB 32.890 32.890 31.823 1.067 RESID 39 (D): N 113.380 113.380 116.831 -3.451 RESID 39 (D): HA 4.430 4.430 4.244 0.186 RESID 39 (D): C 177.090 177.090 178.562 -1.472 RESID 39 (D): CA 55.640 55.640 57.687 -2.047 RESID 39 (D): CB 39.540 39.540 39.891 -0.351 RESID 39 (D): H 8.550 8.550 8.818 -0.268 RESID 40 (Q): N 116.780 116.780 116.326 0.454 RESID 40 (Q): HA 4.464 4.464 4.149 0.315 RESID 40 (Q): C 175.380 175.380 176.916 -1.536 RESID 40 (Q): CA 55.640 55.640 57.085 -1.445 RESID 40 (Q): CB 30.140 30.140 29.016 1.124 RESID 40 (Q): H 7.820 7.820 7.669 0.151 RESID 41 (Q): N 117.720 117.720 119.198 -1.478 RESID 41 (Q): HA 4.244 4.244 4.104 0.140 RESID 41 (Q): C 176.300 176.300 175.583 0.717 RESID 41 (Q): CA 56.470 56.470 56.686 -0.216 RESID 41 (Q): CB 31.650 31.650 29.111 2.539 RESID 41 (Q): H 7.480 7.480 7.539 -0.059 RESID 42 (R): N 122.680 122.680 124.573 -1.893 RESID 42 (R): HA 4.500 4.500 4.521 -0.021 RESID 42 (R): C 174.050 174.050 174.426 -0.376 RESID 42 (R): CA 55.050 55.050 54.851 0.199 RESID 42 (R): CB 31.750 31.750 33.099 -1.349 RESID 42 (R): H 8.530 8.530 8.078 0.452 RESID 43 (L): N 124.040 124.040 125.532 -1.492 RESID 43 (L): C 175.290 175.290 175.577 -0.287 RESID 43 (L): CA 52.980 52.980 53.773 -0.793 RESID 43 (L): CB 45.790 45.790 44.594 1.196 RESID 43 (L): H 8.820 8.820 8.742 0.078 RESID 44 (I): N 121.920 121.920 123.145 -1.225 RESID 44 (I): HA 4.992 4.992 4.848 0.144 RESID 44 (I): C 176.060 176.060 174.596 1.464 RESID 44 (I): CA 58.980 58.980 60.547 -1.567 RESID 44 (I): CB 41.420 41.420 41.331 0.089 RESID 44 (I): H 9.030 9.030 8.596 0.434 RESID 45 (F): N 125.390 125.390 127.820 -2.430 RESID 45 (F): HA 5.045 5.045 5.019 0.026 RESID 45 (F): C 174.470 174.470 174.476 -0.006 RESID 45 (F): CA 57.020 57.020 56.345 0.675 RESID 45 (F): CB 43.760 43.760 43.191 0.569 RESID 45 (F): H 8.830 8.830 9.116 -0.286 RESID 46 (A): N 132.200 132.200 129.611 2.589 RESID 46 (A): HA 3.690 3.690 3.638 0.052 RESID 46 (A): C 177.290 177.290 177.471 -0.181 RESID 46 (A): CA 52.540 52.540 52.647 -0.107 RESID 46 (A): CB 16.570 16.570 16.607 -0.037 RESID 46 (A): H 8.810 8.810 8.410 0.400 RESID 47 (G): N 102.340 102.340 103.978 -1.638 RESID 47 (G): C 173.810 173.810 174.350 -0.540 RESID 47 (G): CA 45.350 45.350 45.390 -0.040 RESID 47 (G): H 8.130 8.130 8.466 -0.336 RESID 48 (K): N 121.570 121.570 120.530 1.040 RESID 48 (K): HA 4.622 4.622 4.626 -0.004 RESID 48 (K): C 174.700 174.700 175.673 -0.973 RESID 48 (K): CA 54.550 54.550 54.849 -0.299 RESID 48 (K): CB 34.530 34.530 34.885 -0.355 RESID 48 (K): H 7.980 7.980 7.942 0.038 RESID 49 (Q): N 122.410 122.410 121.708 0.702 RESID 49 (Q): HA 4.560 4.560 4.716 -0.156 RESID 49 (Q): C 175.670 175.670 175.898 -0.228 RESID 49 (Q): CA 55.740 55.740 56.166 -0.426 RESID 49 (Q): CB 29.000 29.000 29.727 -0.727 RESID 49 (Q): H 8.600 8.600 8.477 0.123 RESID 50 (L): N 125.520 125.520 122.635 2.885 RESID 50 (L): HA 4.090 4.090 4.271 -0.181 RESID 50 (L): C 176.660 176.660 175.804 0.856 RESID 50 (L): CA 54.240 54.240 53.725 0.515 RESID 50 (L): CB 41.570 41.570 43.123 -1.553 RESID 50 (L): H 8.530 8.530 8.433 0.097 RESID 51 (E): N 122.940 122.940 123.360 -0.420 RESID 51 (E): HA 4.488 4.488 4.546 -0.058 RESID 51 (E): C 175.870 175.870 176.381 -0.511 RESID 51 (E): CA 55.960 55.960 55.424 0.536 RESID 51 (E): CB 31.570 31.570 32.005 -0.435 RESID 51 (E): H 8.400 8.400 8.242 0.158 RESID 52 (D): N 120.030 120.030 127.347 -7.317 RESID 52 (D): HA 4.359 4.359 4.527 -0.168 RESID 52 (D): C 177.330 177.330 177.120 0.210 RESID 52 (D): CA 56.960 56.960 56.305 0.655 RESID 52 (D): CB 40.850 40.850 41.055 -0.205 RESID 52 (D): H 8.160 8.160 8.719 -0.559 RESID 53 (G): N 106.660 106.660 105.445 1.215 RESID 53 (G): C 174.870 174.870 174.162 0.708 RESID 53 (G): CA 45.170 45.170 45.202 -0.032 RESID 53 (G): H 9.390 9.390 8.761 0.629 RESID 54 (R): N 119.050 119.050 118.396 0.654 RESID 54 (R): HA 4.695 4.695 4.697 -0.002 RESID 54 (R): C 175.350 175.350 174.874 0.476 RESID 54 (R): CA 54.390 54.390 53.466 0.924 RESID 54 (R): CB 32.650 32.650 31.876 0.774 RESID 54 (R): H 7.460 7.460 7.329 0.131 RESID 55 (T): N 108.400 108.400 110.958 -2.558 RESID 55 (T): HA 5.240 5.240 4.754 0.486 RESID 55 (T): C 176.560 176.560 176.099 0.461 RESID 55 (T): CA 59.690 59.690 60.796 -1.106 RESID 55 (T): CB 72.260 72.260 70.942 1.318 RESID 55 (T): H 8.730 8.730 8.290 0.440 RESID 56 (L): N 117.920 117.920 121.073 -3.153 RESID 56 (L): HA 4.060 4.060 3.959 0.101 RESID 56 (L): C 180.810 180.810 178.876 1.934 RESID 56 (L): CA 58.710 58.710 58.212 0.498 RESID 56 (L): CB 40.370 40.370 41.602 -1.232 RESID 56 (L): H 8.140 8.140 8.536 -0.396 RESID 57 (S): N 113.330 113.330 115.965 -2.635 RESID 57 (S): HA 4.370 4.370 4.032 0.338 RESID 57 (S): C 178.310 178.310 176.963 1.347 RESID 57 (S): CA 61.080 61.080 62.116 -1.036 RESID 57 (S): CB 62.530 62.530 62.509 0.021 RESID 57 (S): H 8.470 8.470 7.907 0.563 RESID 58 (D): N 124.190 124.190 121.250 2.940 RESID 58 (D): HA 4.296 4.296 4.235 0.061 RESID 58 (D): C 177.400 177.400 177.042 0.358 RESID 58 (D): CA 57.180 57.180 56.965 0.215 RESID 58 (D): CB 40.100 40.100 40.376 -0.276 RESID 58 (D): H 7.930 7.930 7.866 0.064 RESID 59 (Y): N 115.510 115.510 114.526 0.984 RESID 59 (Y): HA 4.670 4.670 4.693 -0.023 RESID 59 (Y): C 174.700 174.700 175.128 -0.428 RESID 59 (Y): CA 58.250 58.250 56.921 1.329 RESID 59 (Y): CB 40.070 40.070 38.242 1.828 RESID 59 (Y): H 7.250 7.250 7.204 0.046 RESID 60 (N): N 115.900 115.900 116.736 -0.836 RESID 60 (N): HA 4.355 4.355 4.494 -0.139 RESID 60 (N): C 174.340 174.340 174.360 -0.020 RESID 60 (N): CA 54.120 54.120 54.076 0.044 RESID 60 (N): CB 37.410 37.410 37.270 0.140 RESID 60 (N): H 8.150 8.150 8.268 -0.118 RESID 61 (I): N 118.600 118.600 120.013 -1.413 RESID 61 (I): HA 3.393 3.393 3.750 -0.357 RESID 61 (I): C 174.610 174.610 175.469 -0.859 RESID 61 (I): CA 62.420 62.420 61.229 1.191 RESID 61 (I): CB 36.740 36.740 36.154 0.586 RESID 61 (I): H 7.250 7.250 7.927 -0.677 RESID 62 (Q): N 124.740 124.740 125.628 -0.888 RESID 62 (Q): HA 4.506 4.506 4.477 0.029 RESID 62 (Q): C 175.970 175.970 176.324 -0.354 RESID 62 (Q): CA 53.660 53.660 53.530 0.130 RESID 62 (Q): CB 31.650 31.650 29.830 1.820 RESID 62 (Q): H 7.610 7.610 7.948 -0.338 RESID 63 (K): N 120.300 120.300 120.620 -0.320 RESID 63 (K): HA 4.001 4.001 3.968 0.033 RESID 63 (K): C 175.810 175.810 176.477 -0.667 RESID 63 (K): CA 57.790 57.790 57.367 0.423 RESID 63 (K): CB 32.650 32.650 31.630 1.020 RESID 63 (K): H 8.490 8.490 8.514 -0.024 RESID 64 (E): N 113.950 113.950 118.418 -4.468 RESID 64 (E): HA 3.465 3.465 3.510 -0.045 RESID 64 (E): C 175.250 175.250 175.599 -0.349 RESID 64 (E): CA 57.890 57.890 57.713 0.177 RESID 64 (E): CB 25.900 25.900 28.117 -2.217 RESID 64 (E): H 9.280 9.280 8.979 0.301 RESID 65 (S): N 114.730 114.730 114.699 0.031 RESID 65 (S): HA 4.640 4.640 4.379 0.261 RESID 65 (S): C 172.160 172.160 173.625 -1.465 RESID 65 (S): CA 60.890 60.890 60.004 0.886 RESID 65 (S): CB 64.910 64.910 64.085 0.825 RESID 65 (S): H 7.670 7.670 7.526 0.144 RESID 66 (T): N 117.110 117.110 117.148 -0.038 RESID 66 (T): HA 5.270 5.270 5.093 0.177 RESID 66 (T): C 173.950 173.950 173.615 0.335 RESID 66 (T): CA 62.340 62.340 61.955 0.385 RESID 66 (T): CB 70.080 70.080 70.484 -0.404 RESID 66 (T): H 8.730 8.730 8.427 0.303 RESID 67 (L): N 127.110 127.110 127.630 -0.520 RESID 67 (L): HA 5.060 5.060 5.225 -0.165 RESID 67 (L): C 175.770 175.770 175.891 -0.121 RESID 67 (L): CA 53.900 53.900 53.729 0.171 RESID 67 (L): CB 44.260 44.260 43.528 0.732 RESID 67 (L): H 9.410 9.410 9.001 0.409 RESID 68 (H): N 118.380 118.380 120.894 -2.514 RESID 68 (H): HA 5.240 5.240 5.540 -0.300 RESID 68 (H): C 173.150 173.150 173.696 -0.546 RESID 68 (H): CA 55.000 55.000 54.125 0.875 RESID 68 (H): CB 30.530 30.530 33.557 -3.027 RESID 68 (H): H 9.230 9.230 8.340 0.890 RESID 69 (L): N 124.460 124.460 123.596 0.864 RESID 69 (L): HA 5.190 5.190 5.128 0.062 RESID 69 (L): C 175.270 175.270 173.969 1.301 RESID 69 (L): CA 53.890 53.890 54.619 -0.729 RESID 69 (L): CB 44.380 44.380 45.633 -1.253 RESID 69 (L): H 8.340 8.340 7.504 0.836 RESID 70 (V): N 126.940 126.940 125.351 1.589 RESID 70 (V): HA 4.350 4.350 4.418 -0.068 RESID 70 (V): C 174.000 174.000 174.487 -0.487 RESID 70 (V): CA 60.800 60.800 60.663 0.137 RESID 70 (V): CB 34.910 34.910 35.002 -0.091 RESID 70 (V): H 9.200 9.200 7.850 1.350 RESID 71 (L): N 123.130 123.130 124.619 -1.489 RESID 71 (L): HA 5.060 5.060 4.796 0.264 RESID 71 (L): C 177.830 177.830 177.108 0.722 RESID 71 (L): CA 53.940 53.940 53.639 0.301 RESID 71 (L): CB 42.850 42.850 43.456 -0.606 RESID 71 (L): H 8.120 8.120 8.338 -0.218 RESID 72 (R): N 123.490 123.490 122.989 0.501 RESID 72 (R): HA 4.301 4.301 4.395 -0.094 RESID 72 (R): C 175.350 175.350 174.191 1.159 RESID 72 (R): CA 55.610 55.610 56.284 -0.674 RESID 72 (R): CB 31.350 31.350 31.168 0.183 RESID 72 (R): H 8.580 8.580 8.191 0.389 N HA C CA CB H RESID 3 (I): -0.511 0.111 -0.754 0.522 0.035 0.180 RESID 4 (F): -0.233 0.235 0.022 0.339 -0.489 0.507 RESID 5 (V): -1.810 -0.078 -0.099 -0.654 1.268 0.814 RESID 6 (K): -1.823 0.530 0.726 -1.511 0.496 -0.190 RESID 7 (T): -1.868 0.342 1.152 0.151 -0.502 -0.089 RESID 8 (L): -3.495 0.207 1.624 -0.164 -0.065 0.111 RESID 9 (T): -2.188 0.196 -0.060 -0.475 0.524 0.015 RESID 10 (G): -1.938 ----- -0.082 0.194 ----- -0.699 RESID 11 (K): 0.588 -0.083 0.188 0.658 -0.017 -0.728 RESID 12 (T): 3.723 0.113 -0.253 0.872 0.070 0.406 RESID 13 (I): -0.609 0.380 -0.115 -2.351 2.243 1.017 RESID 14 (T): -2.183 0.099 -0.447 -0.262 0.017 0.391 RESID 15 (L): -2.986 0.161 -0.765 -1.024 2.817 0.390 RESID 16 (E): -1.971 0.491 0.290 -0.735 -0.572 -0.497 RESID 17 (V): -2.240 0.192 -0.279 -0.482 1.720 0.119 RESID 18 (E): 0.541 0.207 0.774 -0.289 -1.815 0.595 RESID 19 (P): ----- -0.116 -2.609 0.133 -0.128 ----- RESID 20 (S): -6.223 0.040 0.170 -0.459 0.454 -0.908 RESID 21 (D): -1.857 0.068 0.552 -0.169 -0.866 0.069 RESID 22 (T): -5.659 0.385 0.838 -2.197 1.252 -0.365 RESID 23 (I): -1.469 -0.084 1.348 0.264 -1.829 -0.277 RESID 24 (E): -0.017 0.088 -0.157 0.291 -1.142 1.394 RESID 25 (N): 3.381 0.019 0.360 0.088 -0.135 0.045 RESID 26 (V): 1.431 -0.133 -0.155 0.979 -0.471 0.364 RESID 27 (K): -0.686 0.448 1.466 -0.299 1.675 0.882 RESID 28 (A): 1.499 0.133 1.229 -0.254 -0.799 0.215 RESID 29 (K): 2.068 0.100 1.989 0.728 1.101 0.442 RESID 30 (I): 1.188 -0.142 0.948 1.532 -0.451 0.051 RESID 31 (Q): 3.588 -0.164 0.466 0.991 -0.731 0.387 RESID 32 (D): 0.487 -0.070 -0.149 0.549 -0.021 0.116 RESID 33 (K): -2.998 -0.054 -0.469 0.666 -0.227 -0.065 RESID 34 (E): -3.404 0.203 0.284 -1.403 1.938 0.998 RESID 35 (G): -1.062 ----- -0.520 0.312 ----- 0.197 RESID 36 (I): 2.277 0.007 -0.459 0.071 2.693 -1.470 RESID 37 (P): ----- -0.522 0.364 0.431 0.821 ----- RESID 38 (P): ----- -0.056 -0.504 0.769 1.067 ----- RESID 39 (D): -3.451 0.186 -1.472 -2.047 -0.351 -0.268 RESID 40 (Q): 0.454 0.315 -1.536 -1.445 1.124 0.151 RESID 41 (Q): -1.478 0.140 0.717 -0.216 2.539 -0.059 RESID 42 (R): -1.893 -0.021 -0.376 0.199 -1.349 0.452 RESID 43 (L): -1.492 ----- -0.287 -0.793 1.196 0.078 RESID 44 (I): -1.225 0.144 1.464 -1.567 0.089 0.434 RESID 45 (F): -2.430 0.026 -0.006 0.675 0.569 -0.286 RESID 46 (A): 2.589 0.052 -0.181 -0.107 -0.037 0.400 RESID 47 (G): -1.638 ----- -0.540 -0.040 ----- -0.336 RESID 48 (K): 1.040 -0.004 -0.973 -0.299 -0.355 0.038 RESID 49 (Q): 0.702 -0.156 -0.228 -0.426 -0.727 0.123 RESID 50 (L): 2.885 -0.181 0.856 0.515 -1.553 0.097 RESID 51 (E): -0.420 -0.058 -0.511 0.536 -0.435 0.158 RESID 52 (D): -7.317 -0.168 0.210 0.655 -0.205 -0.559 RESID 53 (G): 1.215 ----- 0.708 -0.032 ----- 0.629 RESID 54 (R): 0.654 -0.002 0.476 0.924 0.774 0.131 RESID 55 (T): -2.558 0.486 0.461 -1.106 1.318 0.440 RESID 56 (L): -3.153 0.101 1.934 0.498 -1.232 -0.396 RESID 57 (S): -2.635 0.338 1.347 -1.036 0.021 0.563 RESID 58 (D): 2.940 0.061 0.358 0.215 -0.276 0.064 RESID 59 (Y): 0.984 -0.023 -0.428 1.329 1.828 0.046 RESID 60 (N): -0.836 -0.139 -0.020 0.044 0.140 -0.118 RESID 61 (I): -1.413 -0.357 -0.859 1.191 0.586 -0.677 RESID 62 (Q): -0.888 0.029 -0.354 0.130 1.820 -0.338 RESID 63 (K): -0.320 0.033 -0.667 0.423 1.020 -0.024 RESID 64 (E): -4.468 -0.045 -0.349 0.177 -2.217 0.301 RESID 65 (S): 0.031 0.261 -1.465 0.886 0.825 0.144 RESID 66 (T): -0.038 0.177 0.335 0.385 -0.404 0.303 RESID 67 (L): -0.520 -0.165 -0.121 0.171 0.732 0.409 RESID 68 (H): -2.514 -0.300 -0.546 0.875 -3.027 0.890 RESID 69 (L): 0.864 0.062 1.301 -0.729 -1.253 0.836 RESID 70 (V): 1.589 -0.068 -0.487 0.137 -0.091 1.350 RESID 71 (L): -1.489 0.264 0.722 0.301 -0.606 -0.218 RESID 72 (R): 0.501 -0.094 1.159 -0.674 0.183 0.389 DATA CS_STAT_INFO N RMS: 2.359 ppm Count: 68 Average Difference: 0.772 +/- 2.245 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 74 Average Difference: -0.099 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.846 ppm Count: 71 Average Difference: -0.107 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 0.830 ppm Count: 71 Average Difference: 0.055 +/- 0.834 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 67 Average Difference: -0.191 +/- 1.197 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 68 Average Difference: -0.141 +/- 0.505 ppm ############################################################################ For conformer 78: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.789 0.431 RESID 2 (Q): HA 5.249 5.249 4.859 0.390 RESID 2 (Q): C 175.920 175.920 175.009 0.911 RESID 2 (Q): CA 55.080 55.080 54.909 0.171 RESID 2 (Q): CB 30.760 30.760 29.595 1.165 RESID 2 (Q): H 8.900 8.900 8.586 0.314 RESID 3 (I): N 115.340 115.340 115.213 0.127 RESID 3 (I): HA 4.213 4.213 4.095 0.118 RESID 3 (I): C 172.450 172.450 173.593 -1.143 RESID 3 (I): CA 59.570 59.570 59.584 -0.014 RESID 3 (I): CB 42.210 42.210 41.358 0.852 RESID 3 (I): H 8.320 8.320 7.577 0.743 RESID 4 (F): N 118.110 118.110 118.166 -0.056 RESID 4 (F): HA 5.630 5.630 5.399 0.231 RESID 4 (F): C 175.320 175.320 174.823 0.497 RESID 4 (F): CA 55.210 55.210 55.142 0.068 RESID 4 (F): CB 41.480 41.480 42.071 -0.591 RESID 4 (F): H 8.610 8.610 7.812 0.798 RESID 5 (V): N 121.000 121.000 121.692 -0.692 RESID 5 (V): HA 4.725 4.725 4.810 -0.085 RESID 5 (V): C 174.870 174.870 175.568 -0.698 RESID 5 (V): CA 60.620 60.620 60.466 0.154 RESID 5 (V): CB 34.230 34.230 33.288 0.942 RESID 5 (V): H 9.300 9.300 8.501 0.799 RESID 6 (K): N 127.520 127.520 127.612 -0.092 RESID 6 (K): HA 5.367 5.367 5.344 0.023 RESID 6 (K): C 177.140 177.140 176.628 0.512 RESID 6 (K): CA 54.520 54.520 54.113 0.407 RESID 6 (K): CB 35.050 35.050 34.482 0.568 RESID 6 (K): H 8.820 8.820 8.996 -0.176 RESID 7 (T): N 115.400 115.400 112.547 2.853 RESID 7 (T): HA 4.970 4.970 4.654 0.316 RESID 7 (T): C 176.910 176.910 176.066 0.844 RESID 7 (T): CA 60.470 60.470 59.102 1.368 RESID 7 (T): CB 70.630 70.630 71.335 -0.705 RESID 7 (T): H 8.730 8.730 8.112 0.618 RESID 8 (L): N 121.330 121.330 120.001 1.329 RESID 8 (L): HA 4.310 4.310 4.152 0.158 RESID 8 (L): C 178.800 178.800 178.014 0.786 RESID 8 (L): CA 57.580 57.580 57.543 0.037 RESID 8 (L): CB 41.970 41.970 42.007 -0.037 RESID 8 (L): H 9.100 9.100 8.635 0.465 RESID 9 (T): N 105.590 105.590 106.972 -1.382 RESID 9 (T): HA 4.428 4.428 4.287 0.141 RESID 9 (T): C 175.520 175.520 175.425 0.095 RESID 9 (T): CA 61.400 61.400 61.700 -0.300 RESID 9 (T): CB 69.140 69.140 68.256 0.884 RESID 9 (T): H 7.630 7.630 7.847 -0.217 RESID 10 (G): N 108.890 108.890 109.734 -0.844 RESID 10 (G): C 174.070 174.070 174.465 -0.395 RESID 10 (G): CA 45.460 45.460 45.690 -0.230 RESID 10 (G): H 7.810 7.810 7.521 0.289 RESID 11 (K): N 121.600 121.600 119.954 1.646 RESID 11 (K): HA 4.361 4.361 4.581 -0.220 RESID 11 (K): C 175.940 175.940 175.512 0.428 RESID 11 (K): CA 56.280 56.280 54.798 1.482 RESID 11 (K): CB 33.200 33.200 33.563 -0.363 RESID 11 (K): H 7.280 7.280 7.644 -0.364 RESID 12 (T): N 120.440 120.440 116.513 3.927 RESID 12 (T): HA 5.046 5.046 5.115 -0.069 RESID 12 (T): C 174.320 174.320 174.462 -0.142 RESID 12 (T): CA 62.390 62.390 61.170 1.220 RESID 12 (T): CB 69.910 69.910 70.219 -0.309 RESID 12 (T): H 8.650 8.650 8.304 0.346 RESID 13 (I): N 127.110 127.110 120.955 6.155 RESID 13 (I): HA 4.544 4.544 4.754 -0.210 RESID 13 (I): C 175.220 175.220 173.598 1.622 RESID 13 (I): CA 59.980 59.980 59.747 0.233 RESID 13 (I): CB 40.950 40.950 41.126 -0.176 RESID 13 (I): H 9.450 9.450 8.605 0.845 RESID 14 (T): N 121.520 121.520 123.516 -1.996 RESID 14 (T): HA 4.964 4.964 4.917 0.047 RESID 14 (T): C 173.790 173.790 174.093 -0.303 RESID 14 (T): CA 61.940 61.940 62.144 -0.204 RESID 14 (T): CB 69.650 69.650 69.827 -0.177 RESID 14 (T): H 8.710 8.710 8.392 0.318 RESID 15 (L): N 124.800 124.800 126.617 -1.817 RESID 15 (L): HA 4.780 4.780 4.841 -0.061 RESID 15 (L): C 174.670 174.670 175.437 -0.767 RESID 15 (L): CA 52.830 52.830 53.763 -0.933 RESID 15 (L): CB 47.070 47.070 43.901 3.169 RESID 15 (L): H 8.710 8.710 8.381 0.329 RESID 16 (E): N 122.160 122.160 122.921 -0.761 RESID 16 (E): HA 4.917 4.917 4.689 0.228 RESID 16 (E): C 175.860 175.860 175.157 0.703 RESID 16 (E): CA 54.820 54.820 55.445 -0.625 RESID 16 (E): CB 29.450 29.450 30.396 -0.946 RESID 16 (E): H 8.140 8.140 8.483 -0.343 RESID 17 (V): N 117.210 117.210 119.060 -1.850 RESID 17 (V): HA 4.714 4.714 4.613 0.101 RESID 17 (V): C 174.160 174.160 175.327 -1.167 RESID 17 (V): CA 58.430 58.430 59.629 -1.199 RESID 17 (V): CB 36.400 36.400 35.005 1.395 RESID 17 (V): H 8.900 8.900 7.974 0.926 RESID 18 (E): N 118.990 118.990 122.180 -3.190 RESID 18 (E): HA 5.079 5.079 4.965 0.114 RESID 18 (E): C 176.160 176.160 175.610 0.550 RESID 18 (E): CA 52.720 52.720 52.596 0.124 RESID 18 (E): CB 30.310 30.310 31.656 -1.346 RESID 18 (E): H 8.640 8.640 8.691 -0.051 RESID 19 (P): HA 4.141 4.141 4.214 -0.073 RESID 19 (P): C 175.310 175.310 177.828 -2.518 RESID 19 (P): CA 65.470 65.470 65.637 -0.167 RESID 19 (P): CB 31.950 31.950 31.958 -0.008 RESID 20 (S): N 103.400 103.400 108.414 -5.014 RESID 20 (S): HA 4.370 4.370 4.354 0.016 RESID 20 (S): C 174.660 174.660 174.490 0.170 RESID 20 (S): CA 57.400 57.400 58.241 -0.841 RESID 20 (S): CB 63.370 63.370 62.757 0.613 RESID 20 (S): H 7.040 7.040 7.939 -0.899 RESID 21 (D): N 123.480 123.480 125.038 -1.558 RESID 21 (D): HA 4.695 4.695 4.638 0.057 RESID 21 (D): C 176.360 176.360 176.116 0.244 RESID 21 (D): CA 55.700 55.700 55.205 0.495 RESID 21 (D): CB 40.800 40.800 41.456 -0.656 RESID 21 (D): H 8.030 8.030 8.017 0.013 RESID 22 (T): N 108.800 108.800 112.623 -3.823 RESID 22 (T): HA 4.920 4.920 4.824 0.096 RESID 22 (T): C 176.750 176.750 175.984 0.766 RESID 22 (T): CA 59.690 59.690 60.894 -1.204 RESID 22 (T): CB 71.200 71.200 70.830 0.370 RESID 22 (T): H 7.900 7.900 8.248 -0.348 RESID 23 (I): N 121.190 121.190 122.118 -0.928 RESID 23 (I): HA 3.657 3.657 3.820 -0.163 RESID 23 (I): C 179.040 179.040 177.729 1.311 RESID 23 (I): CA 62.260 62.260 62.260 -0.000 RESID 23 (I): CB 34.350 34.350 36.269 -1.919 RESID 23 (I): H 8.560 8.560 9.009 -0.449 RESID 24 (E): N 120.830 120.830 120.731 0.099 RESID 24 (E): HA 3.917 3.917 3.857 0.060 RESID 24 (E): C 178.640 178.640 178.782 -0.142 RESID 24 (E): CA 60.220 60.220 60.130 0.090 RESID 24 (E): CB 28.280 28.280 29.375 -1.095 RESID 24 (E): H 9.760 9.760 7.792 1.968 RESID 25 (N): N 120.570 120.570 117.571 2.999 RESID 25 (N): HA 4.525 4.525 4.477 0.048 RESID 25 (N): C 178.380 178.380 178.037 0.343 RESID 25 (N): CA 56.060 56.060 56.019 0.041 RESID 25 (N): CB 38.450 38.450 38.635 -0.185 RESID 25 (N): H 7.920 7.920 7.623 0.297 RESID 26 (V): N 121.710 121.710 120.421 1.289 RESID 26 (V): HA 3.397 3.397 3.640 -0.243 RESID 26 (V): C 177.950 177.950 177.795 0.155 RESID 26 (V): CA 67.660 67.660 66.208 1.452 RESID 26 (V): CB 30.840 30.840 31.781 -0.941 RESID 26 (V): H 8.070 8.070 8.170 -0.100 RESID 27 (K): N 118.860 118.860 119.363 -0.503 RESID 27 (K): HA 4.580 4.580 4.257 0.323 RESID 27 (K): C 180.550 180.550 178.878 1.672 RESID 27 (K): CA 59.250 59.250 59.069 0.180 RESID 27 (K): CB 33.730 33.730 32.242 1.488 RESID 27 (K): H 8.560 8.560 8.390 0.170 RESID 28 (A): N 123.440 123.440 122.329 1.111 RESID 28 (A): HA 4.160 4.160 4.083 0.077 RESID 28 (A): C 180.300 180.300 178.915 1.385 RESID 28 (A): CA 55.370 55.370 55.278 0.092 RESID 28 (A): CB 17.710 17.710 18.265 -0.555 RESID 28 (A): H 8.060 8.060 8.609 -0.549 RESID 29 (K): N 119.940 119.940 119.337 0.603 RESID 29 (K): HA 4.207 4.207 3.961 0.246 RESID 29 (K): C 180.320 180.320 179.101 1.219 RESID 29 (K): CA 59.650 59.650 59.405 0.245 RESID 29 (K): CB 33.290 33.290 32.143 1.147 RESID 29 (K): H 7.850 7.850 7.408 0.442 RESID 30 (I): N 121.080 121.080 119.745 1.335 RESID 30 (I): HA 3.507 3.507 3.575 -0.068 RESID 30 (I): C 178.310 178.310 177.555 0.755 RESID 30 (I): CA 66.150 66.150 64.945 1.206 RESID 30 (I): CB 36.800 36.800 37.474 -0.674 RESID 30 (I): H 8.280 8.280 7.581 0.699 RESID 31 (Q): N 123.490 123.490 120.364 3.126 RESID 31 (Q): HA 3.829 3.829 4.055 -0.226 RESID 31 (Q): C 178.890 178.890 178.640 0.250 RESID 31 (Q): CA 60.000 60.000 59.020 0.980 RESID 31 (Q): CB 27.720 27.720 28.407 -0.687 RESID 31 (Q): H 8.580 8.580 8.012 0.568 RESID 32 (D): N 119.360 119.360 119.584 -0.224 RESID 32 (D): HA 4.354 4.354 4.362 -0.008 RESID 32 (D): C 177.250 177.250 177.857 -0.607 RESID 32 (D): CA 57.190 57.190 56.962 0.228 RESID 32 (D): CB 40.580 40.580 40.881 -0.301 RESID 32 (D): H 8.010 8.010 7.858 0.152 RESID 33 (K): N 115.130 115.130 119.062 -3.932 RESID 33 (K): HA 4.337 4.337 4.220 0.117 RESID 33 (K): C 177.870 177.870 178.506 -0.636 RESID 33 (K): CA 58.050 58.050 57.923 0.127 RESID 33 (K): CB 34.170 34.170 33.112 1.058 RESID 33 (K): H 7.430 7.430 7.496 -0.066 RESID 34 (E): N 113.870 113.870 115.440 -1.570 RESID 34 (E): HA 4.625 4.625 4.451 0.174 RESID 34 (E): C 177.840 177.840 177.467 0.373 RESID 34 (E): CA 55.170 55.170 56.421 -1.251 RESID 34 (E): CB 32.660 32.660 31.189 1.471 RESID 34 (E): H 8.740 8.740 8.075 0.665 RESID 35 (G): N 108.650 108.650 109.641 -0.991 RESID 35 (G): C 173.960 173.960 174.267 -0.307 RESID 35 (G): CA 46.080 46.080 45.664 0.416 RESID 35 (G): H 8.530 8.530 8.196 0.334 RESID 36 (I): N 119.880 119.880 118.777 1.103 RESID 36 (I): HA 4.445 4.445 4.441 0.004 RESID 36 (I): C 173.590 173.590 174.224 -0.634 RESID 36 (I): CA 57.750 57.750 57.666 0.084 RESID 36 (I): CB 40.580 40.580 38.324 2.256 RESID 36 (I): H 6.150 6.150 7.519 -1.369 RESID 37 (P): HA 4.634 4.634 4.766 -0.132 RESID 37 (P): C 176.940 176.940 176.441 0.499 RESID 37 (P): CA 61.660 61.660 61.175 0.485 RESID 37 (P): CB 31.850 31.850 31.139 0.711 RESID 38 (P): HA 4.117 4.117 4.079 0.038 RESID 38 (P): C 178.320 178.320 178.756 -0.436 RESID 38 (P): CA 66.260 66.260 66.072 0.188 RESID 38 (P): CB 32.890 32.890 31.877 1.013 RESID 39 (D): N 113.380 113.380 116.207 -2.827 RESID 39 (D): HA 4.430 4.430 4.306 0.124 RESID 39 (D): C 177.090 177.090 178.292 -1.202 RESID 39 (D): CA 55.640 55.640 57.171 -1.531 RESID 39 (D): CB 39.540 39.540 40.499 -0.959 RESID 39 (D): H 8.550 8.550 8.560 -0.010 RESID 40 (Q): N 116.780 116.780 116.765 0.015 RESID 40 (Q): HA 4.464 4.464 4.267 0.197 RESID 40 (Q): C 175.380 175.380 176.750 -1.370 RESID 40 (Q): CA 55.640 55.640 56.608 -0.968 RESID 40 (Q): CB 30.140 30.140 29.212 0.928 RESID 40 (Q): H 7.820 7.820 8.027 -0.207 RESID 41 (Q): N 117.720 117.720 118.859 -1.139 RESID 41 (Q): HA 4.244 4.244 4.466 -0.222 RESID 41 (Q): C 176.300 176.300 175.954 0.346 RESID 41 (Q): CA 56.470 56.470 56.678 -0.207 RESID 41 (Q): CB 31.650 31.650 29.271 2.379 RESID 41 (Q): H 7.480 7.480 7.537 -0.057 RESID 42 (R): N 122.680 122.680 121.931 0.749 RESID 42 (R): HA 4.500 4.500 4.607 -0.107 RESID 42 (R): C 174.050 174.050 174.856 -0.806 RESID 42 (R): CA 55.050 55.050 53.065 1.985 RESID 42 (R): CB 31.750 31.750 32.379 -0.629 RESID 42 (R): H 8.530 8.530 8.666 -0.136 RESID 43 (L): N 124.040 124.040 125.086 -1.046 RESID 43 (L): C 175.290 175.290 175.575 -0.285 RESID 43 (L): CA 52.980 52.980 54.183 -1.203 RESID 43 (L): CB 45.790 45.790 43.921 1.869 RESID 43 (L): H 8.820 8.820 8.758 0.062 RESID 44 (I): N 121.920 121.920 122.216 -0.296 RESID 44 (I): HA 4.992 4.992 4.925 0.067 RESID 44 (I): C 176.060 176.060 174.265 1.795 RESID 44 (I): CA 58.980 58.980 60.531 -1.551 RESID 44 (I): CB 41.420 41.420 41.753 -0.333 RESID 44 (I): H 9.030 9.030 8.283 0.747 RESID 45 (F): N 125.390 125.390 127.514 -2.124 RESID 45 (F): HA 5.045 5.045 5.009 0.036 RESID 45 (F): C 174.470 174.470 174.393 0.077 RESID 45 (F): CA 57.020 57.020 55.714 1.306 RESID 45 (F): CB 43.760 43.760 43.127 0.633 RESID 45 (F): H 8.830 8.830 9.073 -0.243 RESID 46 (A): N 132.200 132.200 129.276 2.924 RESID 46 (A): HA 3.690 3.690 3.703 -0.013 RESID 46 (A): C 177.290 177.290 178.091 -0.801 RESID 46 (A): CA 52.540 52.540 52.619 -0.079 RESID 46 (A): CB 16.570 16.570 16.832 -0.262 RESID 46 (A): H 8.810 8.810 8.911 -0.101 RESID 47 (G): N 102.340 102.340 103.444 -1.104 RESID 47 (G): C 173.810 173.810 174.093 -0.283 RESID 47 (G): CA 45.350 45.350 45.495 -0.145 RESID 47 (G): H 8.130 8.130 8.551 -0.421 RESID 48 (K): N 121.570 121.570 120.411 1.159 RESID 48 (K): HA 4.622 4.622 4.649 -0.027 RESID 48 (K): C 174.700 174.700 175.596 -0.896 RESID 48 (K): CA 54.550 54.550 54.675 -0.125 RESID 48 (K): CB 34.530 34.530 35.038 -0.508 RESID 48 (K): H 7.980 7.980 7.662 0.318 RESID 49 (Q): N 122.410 122.410 124.339 -1.929 RESID 49 (Q): HA 4.560 4.560 4.328 0.232 RESID 49 (Q): C 175.670 175.670 175.672 -0.002 RESID 49 (Q): CA 55.740 55.740 56.485 -0.745 RESID 49 (Q): CB 29.000 29.000 29.449 -0.449 RESID 49 (Q): H 8.600 8.600 8.636 -0.036 RESID 50 (L): N 125.520 125.520 128.368 -2.848 RESID 50 (L): HA 4.090 4.090 4.110 -0.020 RESID 50 (L): C 176.660 176.660 176.055 0.605 RESID 50 (L): CA 54.240 54.240 54.010 0.230 RESID 50 (L): CB 41.570 41.570 41.331 0.239 RESID 50 (L): H 8.530 8.530 9.044 -0.514 RESID 51 (E): N 122.940 122.940 124.295 -1.355 RESID 51 (E): HA 4.488 4.488 4.465 0.023 RESID 51 (E): C 175.870 175.870 176.539 -0.669 RESID 51 (E): CA 55.960 55.960 54.142 1.818 RESID 51 (E): CB 31.570 31.570 30.916 0.654 RESID 51 (E): H 8.400 8.400 8.451 -0.051 RESID 52 (D): N 120.030 120.030 123.567 -3.537 RESID 52 (D): HA 4.359 4.359 4.448 -0.089 RESID 52 (D): C 177.330 177.330 178.295 -0.965 RESID 52 (D): CA 56.960 56.960 57.594 -0.634 RESID 52 (D): CB 40.850 40.850 40.835 0.015 RESID 52 (D): H 8.160 8.160 8.842 -0.682 RESID 53 (G): N 106.660 106.660 107.718 -1.058 RESID 53 (G): C 174.870 174.870 173.889 0.981 RESID 53 (G): CA 45.170 45.170 45.141 0.029 RESID 53 (G): H 9.390 9.390 8.610 0.780 RESID 54 (R): N 119.050 119.050 119.424 -0.374 RESID 54 (R): HA 4.695 4.695 4.652 0.043 RESID 54 (R): C 175.350 175.350 174.926 0.424 RESID 54 (R): CA 54.390 54.390 54.104 0.286 RESID 54 (R): CB 32.650 32.650 33.888 -1.238 RESID 54 (R): H 7.460 7.460 7.568 -0.108 RESID 55 (T): N 108.400 108.400 112.649 -4.249 RESID 55 (T): HA 5.240 5.240 4.955 0.285 RESID 55 (T): C 176.560 176.560 176.904 -0.344 RESID 55 (T): CA 59.690 59.690 60.407 -0.717 RESID 55 (T): CB 72.260 72.260 70.861 1.399 RESID 55 (T): H 8.730 8.730 9.023 -0.293 RESID 56 (L): N 117.920 117.920 121.859 -3.939 RESID 56 (L): HA 4.060 4.060 3.967 0.093 RESID 56 (L): C 180.810 180.810 178.469 2.341 RESID 56 (L): CA 58.710 58.710 58.395 0.315 RESID 56 (L): CB 40.370 40.370 41.489 -1.119 RESID 56 (L): H 8.140 8.140 8.720 -0.580 RESID 57 (S): N 113.330 113.330 113.408 -0.078 RESID 57 (S): HA 4.370 4.370 4.332 0.038 RESID 57 (S): C 178.310 178.310 176.394 1.916 RESID 57 (S): CA 61.080 61.080 61.312 -0.232 RESID 57 (S): CB 62.530 62.530 62.784 -0.254 RESID 57 (S): H 8.470 8.470 8.365 0.105 RESID 58 (D): N 124.190 124.190 122.768 1.422 RESID 58 (D): HA 4.296 4.296 4.359 -0.063 RESID 58 (D): C 177.400 177.400 177.026 0.374 RESID 58 (D): CA 57.180 57.180 56.571 0.609 RESID 58 (D): CB 40.100 40.100 40.359 -0.259 RESID 58 (D): H 7.930 7.930 7.862 0.068 RESID 59 (Y): N 115.510 115.510 114.907 0.603 RESID 59 (Y): HA 4.670 4.670 4.685 -0.015 RESID 59 (Y): C 174.700 174.700 175.031 -0.331 RESID 59 (Y): CA 58.250 58.250 57.146 1.104 RESID 59 (Y): CB 40.070 40.070 39.019 1.051 RESID 59 (Y): H 7.250 7.250 7.322 -0.072 RESID 60 (N): N 115.900 115.900 117.681 -1.781 RESID 60 (N): HA 4.355 4.355 4.440 -0.085 RESID 60 (N): C 174.340 174.340 174.916 -0.576 RESID 60 (N): CA 54.120 54.120 53.576 0.544 RESID 60 (N): CB 37.410 37.410 38.122 -0.712 RESID 60 (N): H 8.150 8.150 7.652 0.498 RESID 61 (I): N 118.600 118.600 120.952 -2.352 RESID 61 (I): HA 3.393 3.393 4.095 -0.702 RESID 61 (I): C 174.610 174.610 175.408 -0.798 RESID 61 (I): CA 62.420 62.420 61.200 1.220 RESID 61 (I): CB 36.740 36.740 37.340 -0.600 RESID 61 (I): H 7.250 7.250 7.814 -0.564 RESID 62 (Q): N 124.740 124.740 128.118 -3.378 RESID 62 (Q): HA 4.506 4.506 4.513 -0.007 RESID 62 (Q): C 175.970 175.970 175.371 0.599 RESID 62 (Q): CA 53.660 53.660 53.791 -0.131 RESID 62 (Q): CB 31.650 31.650 29.801 1.849 RESID 62 (Q): H 7.610 7.610 8.332 -0.722 RESID 63 (K): N 120.300 120.300 119.697 0.603 RESID 63 (K): HA 4.001 4.001 3.973 0.028 RESID 63 (K): C 175.810 175.810 177.278 -1.468 RESID 63 (K): CA 57.790 57.790 58.430 -0.640 RESID 63 (K): CB 32.650 32.650 32.344 0.306 RESID 63 (K): H 8.490 8.490 8.380 0.110 RESID 64 (E): N 113.950 113.950 119.601 -5.651 RESID 64 (E): HA 3.465 3.465 3.462 0.003 RESID 64 (E): C 175.250 175.250 174.930 0.320 RESID 64 (E): CA 57.890 57.890 57.560 0.330 RESID 64 (E): CB 25.900 25.900 28.634 -2.734 RESID 64 (E): H 9.280 9.280 8.649 0.631 RESID 65 (S): N 114.730 114.730 114.927 -0.197 RESID 65 (S): HA 4.640 4.640 4.658 -0.018 RESID 65 (S): C 172.160 172.160 173.998 -1.838 RESID 65 (S): CA 60.890 60.890 58.318 2.572 RESID 65 (S): CB 64.910 64.910 64.128 0.782 RESID 65 (S): H 7.670 7.670 7.410 0.260 RESID 66 (T): N 117.110 117.110 121.426 -4.316 RESID 66 (T): HA 5.270 5.270 5.125 0.145 RESID 66 (T): C 173.950 173.950 174.659 -0.709 RESID 66 (T): CA 62.340 62.340 62.073 0.267 RESID 66 (T): CB 70.080 70.080 69.282 0.798 RESID 66 (T): H 8.730 8.730 8.587 0.143 RESID 67 (L): N 127.110 127.110 127.574 -0.464 RESID 67 (L): HA 5.060 5.060 4.821 0.239 RESID 67 (L): C 175.770 175.770 175.346 0.424 RESID 67 (L): CA 53.900 53.900 53.807 0.093 RESID 67 (L): CB 44.260 44.260 44.333 -0.073 RESID 67 (L): H 9.410 9.410 8.546 0.864 RESID 68 (H): N 118.380 118.380 120.032 -1.652 RESID 68 (H): HA 5.240 5.240 5.334 -0.094 RESID 68 (H): C 173.150 173.150 173.927 -0.777 RESID 68 (H): CA 55.000 55.000 53.995 1.005 RESID 68 (H): CB 30.530 30.530 32.325 -1.795 RESID 68 (H): H 9.230 9.230 8.617 0.613 RESID 69 (L): N 124.460 124.460 129.733 -5.273 RESID 69 (L): HA 5.190 5.190 5.122 0.068 RESID 69 (L): C 175.270 175.270 174.774 0.496 RESID 69 (L): CA 53.890 53.890 53.671 0.219 RESID 69 (L): CB 44.380 44.380 44.403 -0.023 RESID 69 (L): H 8.340 8.340 7.848 0.492 RESID 70 (V): N 126.940 126.940 123.010 3.930 RESID 70 (V): HA 4.350 4.350 4.577 -0.227 RESID 70 (V): C 174.000 174.000 174.303 -0.303 RESID 70 (V): CA 60.800 60.800 59.478 1.321 RESID 70 (V): CB 34.910 34.910 35.644 -0.734 RESID 70 (V): H 9.200 9.200 8.522 0.678 RESID 71 (L): N 123.130 123.130 121.590 1.540 RESID 71 (L): HA 5.060 5.060 4.982 0.078 RESID 71 (L): C 177.830 177.830 177.281 0.549 RESID 71 (L): CA 53.940 53.940 53.124 0.816 RESID 71 (L): CB 42.850 42.850 42.613 0.237 RESID 71 (L): H 8.120 8.120 8.306 -0.186 RESID 72 (R): N 123.490 123.490 126.605 -3.115 RESID 72 (R): HA 4.301 4.301 4.127 0.174 RESID 72 (R): C 175.350 175.350 174.729 0.621 RESID 72 (R): CA 55.610 55.610 56.370 -0.760 RESID 72 (R): CB 31.350 31.350 31.112 0.238 RESID 72 (R): H 8.580 8.580 8.350 0.230 N HA C CA CB H RESID 3 (I): 0.127 0.118 -1.143 -0.014 0.852 0.743 RESID 4 (F): -0.056 0.231 0.497 0.068 -0.591 0.798 RESID 5 (V): -0.692 -0.085 -0.698 0.154 0.942 0.799 RESID 6 (K): -0.092 0.023 0.512 0.407 0.568 -0.176 RESID 7 (T): 2.853 0.316 0.844 1.368 -0.705 0.618 RESID 8 (L): 1.329 0.158 0.786 0.037 -0.037 0.465 RESID 9 (T): -1.382 0.141 0.095 -0.300 0.884 -0.217 RESID 10 (G): -0.844 ----- -0.395 -0.230 ----- 0.289 RESID 11 (K): 1.646 -0.220 0.428 1.482 -0.363 -0.364 RESID 12 (T): 3.927 -0.069 -0.142 1.220 -0.309 0.346 RESID 13 (I): 6.155 -0.210 1.622 0.233 -0.176 0.845 RESID 14 (T): -1.996 0.047 -0.303 -0.204 -0.177 0.318 RESID 15 (L): -1.817 -0.061 -0.767 -0.933 3.169 0.329 RESID 16 (E): -0.761 0.228 0.703 -0.625 -0.946 -0.343 RESID 17 (V): -1.850 0.101 -1.167 -1.199 1.395 0.926 RESID 18 (E): -3.190 0.114 0.550 0.124 -1.346 -0.051 RESID 19 (P): ----- -0.073 -2.518 -0.167 -0.008 ----- RESID 20 (S): -5.014 0.016 0.170 -0.841 0.613 -0.899 RESID 21 (D): -1.558 0.057 0.244 0.495 -0.656 0.013 RESID 22 (T): -3.823 0.096 0.766 -1.204 0.370 -0.348 RESID 23 (I): -0.928 -0.163 1.311 -0.000 -1.919 -0.449 RESID 24 (E): 0.099 0.060 -0.142 0.090 -1.095 1.968 RESID 25 (N): 2.999 0.048 0.343 0.041 -0.185 0.297 RESID 26 (V): 1.289 -0.243 0.155 1.452 -0.941 -0.100 RESID 27 (K): -0.503 0.323 1.672 0.180 1.488 0.170 RESID 28 (A): 1.111 0.077 1.385 0.092 -0.555 -0.549 RESID 29 (K): 0.603 0.246 1.219 0.245 1.147 0.442 RESID 30 (I): 1.335 -0.068 0.755 1.206 -0.674 0.699 RESID 31 (Q): 3.126 -0.226 0.250 0.980 -0.687 0.568 RESID 32 (D): -0.224 -0.008 -0.607 0.228 -0.301 0.152 RESID 33 (K): -3.932 0.117 -0.636 0.127 1.058 -0.066 RESID 34 (E): -1.570 0.174 0.373 -1.251 1.471 0.665 RESID 35 (G): -0.991 ----- -0.307 0.416 ----- 0.334 RESID 36 (I): 1.103 0.004 -0.634 0.084 2.256 -1.369 RESID 37 (P): ----- -0.132 0.499 0.485 0.711 ----- RESID 38 (P): ----- 0.038 -0.436 0.188 1.013 ----- RESID 39 (D): -2.827 0.124 -1.202 -1.531 -0.959 -0.010 RESID 40 (Q): 0.015 0.197 -1.370 -0.968 0.928 -0.207 RESID 41 (Q): -1.139 -0.222 0.346 -0.207 2.379 -0.057 RESID 42 (R): 0.749 -0.107 -0.806 1.985 -0.629 -0.136 RESID 43 (L): -1.046 ----- -0.285 -1.203 1.869 0.062 RESID 44 (I): -0.296 0.067 1.795 -1.551 -0.333 0.747 RESID 45 (F): -2.124 0.036 0.077 1.306 0.633 -0.243 RESID 46 (A): 2.924 -0.013 -0.801 -0.079 -0.262 -0.101 RESID 47 (G): -1.104 ----- -0.283 -0.145 ----- -0.421 RESID 48 (K): 1.159 -0.027 -0.896 -0.125 -0.508 0.318 RESID 49 (Q): -1.929 0.232 -0.002 -0.745 -0.449 -0.036 RESID 50 (L): -2.848 -0.020 0.605 0.230 0.239 -0.514 RESID 51 (E): -1.355 0.023 -0.669 1.818 0.654 -0.051 RESID 52 (D): -3.537 -0.089 -0.965 -0.634 0.015 -0.682 RESID 53 (G): -1.058 ----- 0.981 0.029 ----- 0.780 RESID 54 (R): -0.374 0.043 0.424 0.286 -1.238 -0.108 RESID 55 (T): -4.249 0.285 -0.344 -0.717 1.399 -0.293 RESID 56 (L): -3.939 0.093 2.341 0.315 -1.119 -0.580 RESID 57 (S): -0.078 0.038 1.916 -0.232 -0.254 0.105 RESID 58 (D): 1.422 -0.063 0.374 0.609 -0.259 0.068 RESID 59 (Y): 0.603 -0.015 -0.331 1.104 1.051 -0.072 RESID 60 (N): -1.781 -0.085 -0.576 0.544 -0.712 0.498 RESID 61 (I): -2.352 -0.702 -0.798 1.220 -0.600 -0.564 RESID 62 (Q): -3.378 -0.007 0.599 -0.131 1.849 -0.722 RESID 63 (K): 0.603 0.028 -1.468 -0.640 0.306 0.110 RESID 64 (E): -5.651 0.003 0.320 0.330 -2.734 0.631 RESID 65 (S): -0.197 -0.018 -1.838 2.572 0.782 0.260 RESID 66 (T): -4.316 0.145 -0.709 0.267 0.798 0.143 RESID 67 (L): -0.464 0.239 0.424 0.093 -0.073 0.864 RESID 68 (H): -1.652 -0.094 -0.777 1.005 -1.795 0.613 RESID 69 (L): -5.273 0.068 0.496 0.219 -0.023 0.492 RESID 70 (V): 3.930 -0.227 -0.303 1.321 -0.734 0.678 RESID 71 (L): 1.540 0.078 0.549 0.816 0.237 -0.186 RESID 72 (R): -3.115 0.174 0.621 -0.760 0.238 0.230 DATA CS_STAT_INFO N RMS: 2.417 ppm Count: 68 Average Difference: 0.680 +/- 2.337 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 74 Average Difference: -0.060 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 71 Average Difference: -0.051 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 0.843 ppm Count: 71 Average Difference: -0.155 +/- 0.835 ppm DATA CS_STAT_INFO CB RMS: 1.074 ppm Count: 67 Average Difference: -0.121 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 68 Average Difference: -0.129 +/- 0.531 ppm ############################################################################ For conformer 79: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.721 0.499 RESID 2 (Q): HA 5.249 5.249 5.052 0.197 RESID 2 (Q): C 175.920 175.920 175.724 0.196 RESID 2 (Q): CA 55.080 55.080 54.693 0.387 RESID 2 (Q): CB 30.760 30.760 30.583 0.177 RESID 2 (Q): H 8.900 8.900 8.404 0.496 RESID 3 (I): N 115.340 115.340 114.491 0.849 RESID 3 (I): HA 4.213 4.213 4.053 0.160 RESID 3 (I): C 172.450 172.450 173.723 -1.273 RESID 3 (I): CA 59.570 59.570 59.399 0.171 RESID 3 (I): CB 42.210 42.210 40.883 1.327 RESID 3 (I): H 8.320 8.320 7.927 0.393 RESID 4 (F): N 118.110 118.110 119.682 -1.572 RESID 4 (F): HA 5.630 5.630 5.510 0.120 RESID 4 (F): C 175.320 175.320 175.629 -0.309 RESID 4 (F): CA 55.210 55.210 55.170 0.040 RESID 4 (F): CB 41.480 41.480 41.228 0.252 RESID 4 (F): H 8.610 8.610 8.306 0.304 RESID 5 (V): N 121.000 121.000 120.478 0.522 RESID 5 (V): HA 4.725 4.725 4.698 0.027 RESID 5 (V): C 174.870 174.870 175.028 -0.158 RESID 5 (V): CA 60.620 60.620 61.597 -0.978 RESID 5 (V): CB 34.230 34.230 34.596 -0.366 RESID 5 (V): H 9.300 9.300 9.116 0.184 RESID 6 (K): N 127.520 127.520 128.620 -1.100 RESID 6 (K): HA 5.367 5.367 5.493 -0.126 RESID 6 (K): C 177.140 177.140 176.803 0.337 RESID 6 (K): CA 54.520 54.520 54.711 -0.191 RESID 6 (K): CB 35.050 35.050 34.272 0.778 RESID 6 (K): H 8.820 8.820 8.927 -0.107 RESID 7 (T): N 115.400 115.400 117.139 -1.739 RESID 7 (T): HA 4.970 4.970 4.606 0.364 RESID 7 (T): C 176.910 176.910 176.274 0.636 RESID 7 (T): CA 60.470 60.470 60.421 0.049 RESID 7 (T): CB 70.630 70.630 70.130 0.500 RESID 7 (T): H 8.730 8.730 8.111 0.619 RESID 8 (L): N 121.330 121.330 121.136 0.194 RESID 8 (L): HA 4.310 4.310 4.292 0.018 RESID 8 (L): C 178.800 178.800 178.563 0.237 RESID 8 (L): CA 57.580 57.580 57.697 -0.117 RESID 8 (L): CB 41.970 41.970 41.671 0.299 RESID 8 (L): H 9.100 9.100 8.928 0.172 RESID 9 (T): N 105.590 105.590 109.039 -3.449 RESID 9 (T): HA 4.428 4.428 4.355 0.073 RESID 9 (T): C 175.520 175.520 175.769 -0.249 RESID 9 (T): CA 61.400 61.400 61.708 -0.308 RESID 9 (T): CB 69.140 69.140 69.349 -0.209 RESID 9 (T): H 7.630 7.630 7.763 -0.133 RESID 10 (G): N 108.890 108.890 111.592 -2.702 RESID 10 (G): C 174.070 174.070 173.532 0.538 RESID 10 (G): CA 45.460 45.460 45.117 0.343 RESID 10 (G): H 7.810 7.810 8.255 -0.445 RESID 11 (K): N 121.600 121.600 120.392 1.208 RESID 11 (K): HA 4.361 4.361 4.228 0.133 RESID 11 (K): C 175.940 175.940 175.526 0.414 RESID 11 (K): CA 56.280 56.280 56.233 0.047 RESID 11 (K): CB 33.200 33.200 33.179 0.021 RESID 11 (K): H 7.280 7.280 8.144 -0.864 RESID 12 (T): N 120.440 120.440 121.387 -0.947 RESID 12 (T): HA 5.046 5.046 4.617 0.429 RESID 12 (T): C 174.320 174.320 174.787 -0.467 RESID 12 (T): CA 62.390 62.390 62.996 -0.606 RESID 12 (T): CB 69.910 69.910 69.020 0.890 RESID 12 (T): H 8.650 8.650 8.260 0.390 RESID 13 (I): N 127.110 127.110 129.849 -2.739 RESID 13 (I): HA 4.544 4.544 4.257 0.287 RESID 13 (I): C 175.220 175.220 175.354 -0.134 RESID 13 (I): CA 59.980 59.980 60.905 -0.925 RESID 13 (I): CB 40.950 40.950 38.931 2.019 RESID 13 (I): H 9.450 9.450 9.031 0.419 RESID 14 (T): N 121.520 121.520 123.788 -2.268 RESID 14 (T): HA 4.964 4.964 4.925 0.039 RESID 14 (T): C 173.790 173.790 174.518 -0.728 RESID 14 (T): CA 61.940 61.940 62.287 -0.347 RESID 14 (T): CB 69.650 69.650 69.504 0.146 RESID 14 (T): H 8.710 8.710 8.565 0.145 RESID 15 (L): N 124.800 124.800 126.662 -1.862 RESID 15 (L): HA 4.780 4.780 4.638 0.142 RESID 15 (L): C 174.670 174.670 175.690 -1.020 RESID 15 (L): CA 52.830 52.830 53.744 -0.914 RESID 15 (L): CB 47.070 47.070 44.353 2.717 RESID 15 (L): H 8.710 8.710 8.337 0.373 RESID 16 (E): N 122.160 122.160 121.872 0.288 RESID 16 (E): HA 4.917 4.917 4.306 0.611 RESID 16 (E): C 175.860 175.860 175.772 0.088 RESID 16 (E): CA 54.820 54.820 56.361 -1.541 RESID 16 (E): CB 29.450 29.450 29.603 -0.153 RESID 16 (E): H 8.140 8.140 8.586 -0.446 RESID 17 (V): N 117.210 117.210 121.224 -4.014 RESID 17 (V): HA 4.714 4.714 4.663 0.051 RESID 17 (V): C 174.160 174.160 175.077 -0.917 RESID 17 (V): CA 58.430 58.430 58.599 -0.169 RESID 17 (V): CB 36.400 36.400 35.237 1.163 RESID 17 (V): H 8.900 8.900 7.999 0.901 RESID 18 (E): N 118.990 118.990 117.217 1.773 RESID 18 (E): HA 5.079 5.079 4.747 0.332 RESID 18 (E): C 176.160 176.160 174.698 1.462 RESID 18 (E): CA 52.720 52.720 53.651 -0.931 RESID 18 (E): CB 30.310 30.310 32.232 -1.922 RESID 18 (E): H 8.640 8.640 8.116 0.524 RESID 19 (P): HA 4.141 4.141 4.372 -0.231 RESID 19 (P): C 175.310 175.310 177.620 -2.310 RESID 19 (P): CA 65.470 65.470 64.988 0.482 RESID 19 (P): CB 31.950 31.950 32.130 -0.180 RESID 20 (S): N 103.400 103.400 110.093 -6.693 RESID 20 (S): HA 4.370 4.370 4.398 -0.028 RESID 20 (S): C 174.660 174.660 174.215 0.445 RESID 20 (S): CA 57.400 57.400 58.143 -0.743 RESID 20 (S): CB 63.370 63.370 63.252 0.117 RESID 20 (S): H 7.040 7.040 7.885 -0.845 RESID 21 (D): N 123.480 123.480 123.580 -0.100 RESID 21 (D): HA 4.695 4.695 4.623 0.072 RESID 21 (D): C 176.360 176.360 175.713 0.647 RESID 21 (D): CA 55.700 55.700 55.487 0.213 RESID 21 (D): CB 40.800 40.800 41.728 -0.928 RESID 21 (D): H 8.030 8.030 7.528 0.502 RESID 22 (T): N 108.800 108.800 113.941 -5.141 RESID 22 (T): HA 4.920 4.920 4.672 0.248 RESID 22 (T): C 176.750 176.750 176.004 0.746 RESID 22 (T): CA 59.690 59.690 61.864 -2.174 RESID 22 (T): CB 71.200 71.200 69.666 1.534 RESID 22 (T): H 7.900 7.900 8.337 -0.437 RESID 23 (I): N 121.190 121.190 123.568 -2.378 RESID 23 (I): HA 3.657 3.657 3.777 -0.120 RESID 23 (I): C 179.040 179.040 177.441 1.599 RESID 23 (I): CA 62.260 62.260 62.781 -0.521 RESID 23 (I): CB 34.350 34.350 36.690 -2.340 RESID 23 (I): H 8.560 8.560 8.924 -0.364 RESID 24 (E): N 120.830 120.830 120.925 -0.095 RESID 24 (E): HA 3.917 3.917 3.931 -0.014 RESID 24 (E): C 178.640 178.640 178.299 0.341 RESID 24 (E): CA 60.220 60.220 59.706 0.514 RESID 24 (E): CB 28.280 28.280 29.464 -1.184 RESID 24 (E): H 9.760 9.760 8.143 1.617 RESID 25 (N): N 120.570 120.570 118.652 1.918 RESID 25 (N): HA 4.525 4.525 4.457 0.068 RESID 25 (N): C 178.380 178.380 177.967 0.413 RESID 25 (N): CA 56.060 56.060 56.152 -0.092 RESID 25 (N): CB 38.450 38.450 38.236 0.214 RESID 25 (N): H 7.920 7.920 7.735 0.185 RESID 26 (V): N 121.710 121.710 119.043 2.667 RESID 26 (V): HA 3.397 3.397 3.618 -0.221 RESID 26 (V): C 177.950 177.950 178.236 -0.286 RESID 26 (V): CA 67.660 67.660 66.419 1.241 RESID 26 (V): CB 30.840 30.840 31.056 -0.216 RESID 26 (V): H 8.070 8.070 7.817 0.253 RESID 27 (K): N 118.860 118.860 119.554 -0.694 RESID 27 (K): HA 4.580 4.580 4.132 0.448 RESID 27 (K): C 180.550 180.550 179.134 1.416 RESID 27 (K): CA 59.250 59.250 59.636 -0.386 RESID 27 (K): CB 33.730 33.730 32.082 1.648 RESID 27 (K): H 8.560 8.560 7.498 1.062 RESID 28 (A): N 123.440 123.440 119.943 3.497 RESID 28 (A): HA 4.160 4.160 4.077 0.083 RESID 28 (A): C 180.300 180.300 179.049 1.251 RESID 28 (A): CA 55.370 55.370 54.660 0.709 RESID 28 (A): CB 17.710 17.710 18.465 -0.755 RESID 28 (A): H 8.060 8.060 8.255 -0.195 RESID 29 (K): N 119.940 119.940 119.417 0.523 RESID 29 (K): HA 4.207 4.207 4.059 0.148 RESID 29 (K): C 180.320 180.320 179.044 1.276 RESID 29 (K): CA 59.650 59.650 59.235 0.415 RESID 29 (K): CB 33.290 33.290 32.248 1.042 RESID 29 (K): H 7.850 7.850 7.591 0.259 RESID 30 (I): N 121.080 121.080 120.939 0.141 RESID 30 (I): HA 3.507 3.507 3.696 -0.189 RESID 30 (I): C 178.310 178.310 177.087 1.223 RESID 30 (I): CA 66.150 66.150 65.393 0.757 RESID 30 (I): CB 36.800 36.800 37.547 -0.748 RESID 30 (I): H 8.280 8.280 7.748 0.532 RESID 31 (Q): N 123.490 123.490 120.999 2.491 RESID 31 (Q): HA 3.829 3.829 4.024 -0.195 RESID 31 (Q): C 178.890 178.890 178.446 0.444 RESID 31 (Q): CA 60.000 60.000 59.407 0.593 RESID 31 (Q): CB 27.720 27.720 28.292 -0.572 RESID 31 (Q): H 8.580 8.580 8.077 0.503 RESID 32 (D): N 119.360 119.360 119.610 -0.250 RESID 32 (D): HA 4.354 4.354 4.364 -0.010 RESID 32 (D): C 177.250 177.250 177.923 -0.673 RESID 32 (D): CA 57.190 57.190 56.859 0.331 RESID 32 (D): CB 40.580 40.580 40.865 -0.285 RESID 32 (D): H 8.010 8.010 7.800 0.210 RESID 33 (K): N 115.130 115.130 116.906 -1.776 RESID 33 (K): HA 4.337 4.337 4.381 -0.044 RESID 33 (K): C 177.870 177.870 178.307 -0.437 RESID 33 (K): CA 58.050 58.050 58.323 -0.273 RESID 33 (K): CB 34.170 34.170 34.008 0.162 RESID 33 (K): H 7.430 7.430 7.790 -0.360 RESID 34 (E): N 113.870 113.870 115.717 -1.847 RESID 34 (E): HA 4.625 4.625 4.381 0.244 RESID 34 (E): C 177.840 177.840 177.520 0.320 RESID 34 (E): CA 55.170 55.170 56.525 -1.355 RESID 34 (E): CB 32.660 32.660 31.081 1.579 RESID 34 (E): H 8.740 8.740 8.085 0.655 RESID 35 (G): N 108.650 108.650 108.636 0.014 RESID 35 (G): C 173.960 173.960 174.316 -0.356 RESID 35 (G): CA 46.080 46.080 45.846 0.234 RESID 35 (G): H 8.530 8.530 8.218 0.312 RESID 36 (I): N 119.880 119.880 121.564 -1.684 RESID 36 (I): HA 4.445 4.445 4.433 0.012 RESID 36 (I): C 173.590 173.590 174.240 -0.650 RESID 36 (I): CA 57.750 57.750 56.386 1.365 RESID 36 (I): CB 40.580 40.580 37.150 3.430 RESID 36 (I): H 6.150 6.150 7.612 -1.462 RESID 37 (P): HA 4.634 4.634 4.586 0.048 RESID 37 (P): C 176.940 176.940 175.869 1.071 RESID 37 (P): CA 61.660 61.660 62.301 -0.641 RESID 37 (P): CB 31.850 31.850 31.496 0.354 RESID 38 (P): HA 4.117 4.117 4.244 -0.127 RESID 38 (P): C 178.320 178.320 178.477 -0.157 RESID 38 (P): CA 66.260 66.260 65.659 0.601 RESID 38 (P): CB 32.890 32.890 31.951 0.939 RESID 39 (D): N 113.380 113.380 115.226 -1.846 RESID 39 (D): HA 4.430 4.430 4.421 0.009 RESID 39 (D): C 177.090 177.090 177.853 -0.763 RESID 39 (D): CA 55.640 55.640 56.691 -1.051 RESID 39 (D): CB 39.540 39.540 40.571 -1.030 RESID 39 (D): H 8.550 8.550 8.820 -0.270 RESID 40 (Q): N 116.780 116.780 117.924 -1.144 RESID 40 (Q): HA 4.464 4.464 4.301 0.163 RESID 40 (Q): C 175.380 175.380 176.492 -1.112 RESID 40 (Q): CA 55.640 55.640 56.371 -0.731 RESID 40 (Q): CB 30.140 30.140 29.682 0.458 RESID 40 (Q): H 7.820 7.820 7.496 0.324 RESID 41 (Q): N 117.720 117.720 119.524 -1.804 RESID 41 (Q): HA 4.244 4.244 4.235 0.009 RESID 41 (Q): C 176.300 176.300 175.859 0.441 RESID 41 (Q): CA 56.470 56.470 56.815 -0.345 RESID 41 (Q): CB 31.650 31.650 29.202 2.448 RESID 41 (Q): H 7.480 7.480 7.417 0.063 RESID 42 (R): N 122.680 122.680 124.852 -2.172 RESID 42 (R): HA 4.500 4.500 4.574 -0.074 RESID 42 (R): C 174.050 174.050 174.537 -0.487 RESID 42 (R): CA 55.050 55.050 54.494 0.556 RESID 42 (R): CB 31.750 31.750 30.969 0.781 RESID 42 (R): H 8.530 8.530 8.528 0.002 RESID 43 (L): N 124.040 124.040 127.115 -3.075 RESID 43 (L): C 175.290 175.290 175.678 -0.388 RESID 43 (L): CA 52.980 52.980 53.860 -0.880 RESID 43 (L): CB 45.790 45.790 42.836 2.954 RESID 43 (L): H 8.820 8.820 8.792 0.028 RESID 44 (I): N 121.920 121.920 126.318 -4.398 RESID 44 (I): HA 4.992 4.992 5.042 -0.050 RESID 44 (I): C 176.060 176.060 174.979 1.081 RESID 44 (I): CA 58.980 58.980 59.205 -0.224 RESID 44 (I): CB 41.420 41.420 39.723 1.697 RESID 44 (I): H 9.030 9.030 7.906 1.124 RESID 45 (F): N 125.390 125.390 126.531 -1.141 RESID 45 (F): HA 5.045 5.045 4.967 0.078 RESID 45 (F): C 174.470 174.470 174.225 0.245 RESID 45 (F): CA 57.020 57.020 56.903 0.117 RESID 45 (F): CB 43.760 43.760 43.050 0.710 RESID 45 (F): H 8.830 8.830 8.906 -0.076 RESID 46 (A): N 132.200 132.200 126.838 5.362 RESID 46 (A): HA 3.690 3.690 3.525 0.165 RESID 46 (A): C 177.290 177.290 178.093 -0.803 RESID 46 (A): CA 52.540 52.540 52.955 -0.414 RESID 46 (A): CB 16.570 16.570 16.680 -0.111 RESID 46 (A): H 8.810 8.810 8.580 0.230 RESID 47 (G): N 102.340 102.340 102.039 0.301 RESID 47 (G): C 173.810 173.810 174.345 -0.535 RESID 47 (G): CA 45.350 45.350 44.695 0.655 RESID 47 (G): H 8.130 8.130 8.325 -0.195 RESID 48 (K): N 121.570 121.570 121.388 0.182 RESID 48 (K): HA 4.622 4.622 4.588 0.034 RESID 48 (K): C 174.700 174.700 175.275 -0.575 RESID 48 (K): CA 54.550 54.550 54.614 -0.064 RESID 48 (K): CB 34.530 34.530 34.365 0.165 RESID 48 (K): H 7.980 7.980 8.010 -0.030 RESID 49 (Q): N 122.410 122.410 125.254 -2.844 RESID 49 (Q): HA 4.560 4.560 4.636 -0.076 RESID 49 (Q): C 175.670 175.670 175.538 0.132 RESID 49 (Q): CA 55.740 55.740 55.935 -0.195 RESID 49 (Q): CB 29.000 29.000 29.178 -0.178 RESID 49 (Q): H 8.600 8.600 8.627 -0.027 RESID 50 (L): N 125.520 125.520 129.139 -3.619 RESID 50 (L): HA 4.090 4.090 3.957 0.133 RESID 50 (L): C 176.660 176.660 177.094 -0.434 RESID 50 (L): CA 54.240 54.240 54.818 -0.578 RESID 50 (L): CB 41.570 41.570 41.531 0.040 RESID 50 (L): H 8.530 8.530 8.249 0.281 RESID 51 (E): N 122.940 122.940 124.681 -1.741 RESID 51 (E): HA 4.488 4.488 4.433 0.055 RESID 51 (E): C 175.870 175.870 176.948 -1.078 RESID 51 (E): CA 55.960 55.960 56.438 -0.478 RESID 51 (E): CB 31.570 31.570 30.686 0.884 RESID 51 (E): H 8.400 8.400 8.801 -0.401 RESID 52 (D): N 120.030 120.030 122.968 -2.938 RESID 52 (D): HA 4.359 4.359 4.447 -0.088 RESID 52 (D): C 177.330 177.330 177.125 0.205 RESID 52 (D): CA 56.960 56.960 57.382 -0.422 RESID 52 (D): CB 40.850 40.850 40.804 0.046 RESID 52 (D): H 8.160 8.160 8.721 -0.561 RESID 53 (G): N 106.660 106.660 103.963 2.697 RESID 53 (G): C 174.870 174.870 175.003 -0.133 RESID 53 (G): CA 45.170 45.170 44.425 0.745 RESID 53 (G): H 9.390 9.390 8.325 1.065 RESID 54 (R): N 119.050 119.050 120.949 -1.899 RESID 54 (R): HA 4.695 4.695 4.177 0.518 RESID 54 (R): C 175.350 175.350 176.236 -0.886 RESID 54 (R): CA 54.390 54.390 55.965 -1.575 RESID 54 (R): CB 32.650 32.650 30.352 2.297 RESID 54 (R): H 7.460 7.460 7.608 -0.148 RESID 55 (T): N 108.400 108.400 111.319 -2.919 RESID 55 (T): HA 5.240 5.240 5.015 0.225 RESID 55 (T): C 176.560 176.560 176.872 -0.312 RESID 55 (T): CA 59.690 59.690 59.718 -0.028 RESID 55 (T): CB 72.260 72.260 71.538 0.722 RESID 55 (T): H 8.730 8.730 8.748 -0.018 RESID 56 (L): N 117.920 117.920 121.470 -3.550 RESID 56 (L): HA 4.060 4.060 4.001 0.059 RESID 56 (L): C 180.810 180.810 178.594 2.216 RESID 56 (L): CA 58.710 58.710 57.933 0.777 RESID 56 (L): CB 40.370 40.370 41.351 -0.981 RESID 56 (L): H 8.140 8.140 8.409 -0.269 RESID 57 (S): N 113.330 113.330 115.317 -1.987 RESID 57 (S): HA 4.370 4.370 4.130 0.240 RESID 57 (S): C 178.310 178.310 176.707 1.603 RESID 57 (S): CA 61.080 61.080 62.274 -1.194 RESID 57 (S): CB 62.530 62.530 62.550 -0.021 RESID 57 (S): H 8.470 8.470 8.080 0.390 RESID 58 (D): N 124.190 124.190 121.835 2.355 RESID 58 (D): HA 4.296 4.296 4.373 -0.077 RESID 58 (D): C 177.400 177.400 177.187 0.213 RESID 58 (D): CA 57.180 57.180 56.663 0.517 RESID 58 (D): CB 40.100 40.100 40.544 -0.444 RESID 58 (D): H 7.930 7.930 7.803 0.127 RESID 59 (Y): N 115.510 115.510 115.088 0.422 RESID 59 (Y): HA 4.670 4.670 4.732 -0.062 RESID 59 (Y): C 174.700 174.700 175.303 -0.603 RESID 59 (Y): CA 58.250 58.250 57.059 1.190 RESID 59 (Y): CB 40.070 40.070 38.321 1.749 RESID 59 (Y): H 7.250 7.250 7.490 -0.240 RESID 60 (N): N 115.900 115.900 118.540 -2.640 RESID 60 (N): HA 4.355 4.355 4.408 -0.053 RESID 60 (N): C 174.340 174.340 174.486 -0.146 RESID 60 (N): CA 54.120 54.120 54.078 0.042 RESID 60 (N): CB 37.410 37.410 37.749 -0.339 RESID 60 (N): H 8.150 8.150 7.770 0.380 RESID 61 (I): N 118.600 118.600 120.583 -1.983 RESID 61 (I): HA 3.393 3.393 4.006 -0.613 RESID 61 (I): C 174.610 174.610 174.369 0.241 RESID 61 (I): CA 62.420 62.420 61.336 1.084 RESID 61 (I): CB 36.740 36.740 37.221 -0.481 RESID 61 (I): H 7.250 7.250 8.156 -0.906 RESID 62 (Q): N 124.740 124.740 126.257 -1.517 RESID 62 (Q): HA 4.506 4.506 4.690 -0.184 RESID 62 (Q): C 175.970 175.970 175.353 0.617 RESID 62 (Q): CA 53.660 53.660 53.419 0.241 RESID 62 (Q): CB 31.650 31.650 30.781 0.869 RESID 62 (Q): H 7.610 7.610 8.114 -0.504 RESID 63 (K): N 120.300 120.300 119.444 0.856 RESID 63 (K): HA 4.001 4.001 3.881 0.120 RESID 63 (K): C 175.810 175.810 176.624 -0.814 RESID 63 (K): CA 57.790 57.790 58.312 -0.522 RESID 63 (K): CB 32.650 32.650 32.033 0.617 RESID 63 (K): H 8.490 8.490 8.477 0.013 RESID 64 (E): N 113.950 113.950 118.939 -4.989 RESID 64 (E): HA 3.465 3.465 3.478 -0.013 RESID 64 (E): C 175.250 175.250 176.284 -1.034 RESID 64 (E): CA 57.890 57.890 58.096 -0.206 RESID 64 (E): CB 25.900 25.900 28.814 -2.914 RESID 64 (E): H 9.280 9.280 8.853 0.427 RESID 65 (S): N 114.730 114.730 115.071 -0.341 RESID 65 (S): HA 4.640 4.640 4.323 0.317 RESID 65 (S): C 172.160 172.160 173.873 -1.713 RESID 65 (S): CA 60.890 60.890 60.651 0.239 RESID 65 (S): CB 64.910 64.910 63.633 1.278 RESID 65 (S): H 7.670 7.670 7.429 0.240 RESID 66 (T): N 117.110 117.110 120.615 -3.505 RESID 66 (T): HA 5.270 5.270 4.894 0.376 RESID 66 (T): C 173.950 173.950 174.215 -0.265 RESID 66 (T): CA 62.340 62.340 62.269 0.071 RESID 66 (T): CB 70.080 70.080 69.355 0.725 RESID 66 (T): H 8.730 8.730 8.382 0.348 RESID 67 (L): N 127.110 127.110 127.318 -0.208 RESID 67 (L): HA 5.060 5.060 5.113 -0.053 RESID 67 (L): C 175.770 175.770 175.716 0.054 RESID 67 (L): CA 53.900 53.900 53.493 0.407 RESID 67 (L): CB 44.260 44.260 44.540 -0.280 RESID 67 (L): H 9.410 9.410 8.778 0.632 RESID 68 (H): N 118.380 118.380 115.492 2.888 RESID 68 (H): HA 5.240 5.240 5.597 -0.357 RESID 68 (H): C 173.150 173.150 174.249 -1.099 RESID 68 (H): CA 55.000 55.000 54.814 0.186 RESID 68 (H): CB 30.530 30.530 34.187 -3.657 RESID 68 (H): H 9.230 9.230 8.782 0.448 RESID 69 (L): N 124.460 124.460 120.438 4.022 RESID 69 (L): HA 5.190 5.190 5.195 -0.005 RESID 69 (L): C 175.270 175.270 174.738 0.532 RESID 69 (L): CA 53.890 53.890 55.011 -1.121 RESID 69 (L): CB 44.380 44.380 45.097 -0.717 RESID 69 (L): H 8.340 8.340 8.203 0.137 RESID 70 (V): N 126.940 126.940 124.429 2.511 RESID 70 (V): HA 4.350 4.350 4.525 -0.175 RESID 70 (V): C 174.000 174.000 174.133 -0.133 RESID 70 (V): CA 60.800 60.800 60.634 0.166 RESID 70 (V): CB 34.910 34.910 36.197 -1.286 RESID 70 (V): H 9.200 9.200 8.698 0.502 RESID 71 (L): N 123.130 123.130 120.847 2.283 RESID 71 (L): HA 5.060 5.060 5.173 -0.113 RESID 71 (L): C 177.830 177.830 176.757 1.073 RESID 71 (L): CA 53.940 53.940 53.066 0.874 RESID 71 (L): CB 42.850 42.850 43.673 -0.823 RESID 71 (L): H 8.120 8.120 8.152 -0.032 RESID 72 (R): N 123.490 123.490 121.388 2.102 RESID 72 (R): HA 4.301 4.301 4.564 -0.263 RESID 72 (R): C 175.350 175.350 175.159 0.191 RESID 72 (R): CA 55.610 55.610 55.736 -0.126 RESID 72 (R): CB 31.350 31.350 31.742 -0.392 RESID 72 (R): H 8.580 8.580 8.192 0.388 N HA C CA CB H RESID 3 (I): 0.849 0.160 -1.273 0.171 1.327 0.393 RESID 4 (F): -1.572 0.120 -0.309 0.040 0.252 0.304 RESID 5 (V): 0.522 0.027 -0.158 -0.978 -0.366 0.184 RESID 6 (K): -1.100 -0.126 0.337 -0.191 0.778 -0.107 RESID 7 (T): -1.739 0.364 0.636 0.049 0.500 0.619 RESID 8 (L): 0.194 0.018 0.237 -0.117 0.299 0.172 RESID 9 (T): -3.449 0.073 -0.249 -0.308 -0.209 -0.133 RESID 10 (G): -2.702 ----- 0.538 0.343 ----- -0.445 RESID 11 (K): 1.208 0.133 0.414 0.047 0.021 -0.864 RESID 12 (T): -0.947 0.429 -0.467 -0.606 0.890 0.390 RESID 13 (I): -2.739 0.287 -0.134 -0.925 2.019 0.419 RESID 14 (T): -2.268 0.039 -0.728 -0.347 0.146 0.145 RESID 15 (L): -1.862 0.142 -1.020 -0.914 2.717 0.373 RESID 16 (E): 0.288 0.611 0.088 -1.541 -0.153 -0.446 RESID 17 (V): -4.014 0.051 -0.917 -0.169 1.163 0.901 RESID 18 (E): 1.773 0.332 1.462 -0.931 -1.922 0.524 RESID 19 (P): ----- -0.231 -2.310 0.482 -0.180 ----- RESID 20 (S): -6.693 -0.028 0.445 -0.743 0.117 -0.845 RESID 21 (D): -0.100 0.072 0.647 0.213 -0.928 0.502 RESID 22 (T): -5.141 0.248 0.746 -2.174 1.534 -0.437 RESID 23 (I): -2.378 -0.120 1.599 -0.521 -2.340 -0.364 RESID 24 (E): -0.095 -0.014 0.341 0.514 -1.184 1.617 RESID 25 (N): 1.918 0.068 0.413 -0.092 0.214 0.185 RESID 26 (V): 2.667 -0.221 -0.286 1.241 -0.216 0.253 RESID 27 (K): -0.694 0.448 1.416 -0.386 1.648 1.062 RESID 28 (A): 3.497 0.083 1.251 0.709 -0.755 -0.195 RESID 29 (K): 0.523 0.148 1.276 0.415 1.042 0.259 RESID 30 (I): 0.141 -0.189 1.223 0.757 -0.748 0.532 RESID 31 (Q): 2.491 -0.195 0.444 0.593 -0.572 0.503 RESID 32 (D): -0.250 -0.010 -0.673 0.331 -0.285 0.210 RESID 33 (K): -1.776 -0.044 -0.437 -0.273 0.162 -0.360 RESID 34 (E): -1.847 0.244 0.320 -1.355 1.579 0.655 RESID 35 (G): 0.014 ----- -0.356 0.234 ----- 0.312 RESID 36 (I): -1.684 0.012 -0.650 1.365 3.430 -1.462 RESID 37 (P): ----- 0.048 1.071 -0.641 0.354 ----- RESID 38 (P): ----- -0.127 -0.157 0.601 0.939 ----- RESID 39 (D): -1.846 0.009 -0.763 -1.051 -1.030 -0.270 RESID 40 (Q): -1.144 0.163 -1.112 -0.731 0.458 0.324 RESID 41 (Q): -1.804 0.009 0.441 -0.345 2.448 0.063 RESID 42 (R): -2.172 -0.074 -0.487 0.556 0.781 0.002 RESID 43 (L): -3.075 ----- -0.388 -0.880 2.954 0.028 RESID 44 (I): -4.398 -0.050 1.081 -0.224 1.697 1.124 RESID 45 (F): -1.141 0.078 0.245 0.117 0.710 -0.076 RESID 46 (A): 5.362 0.165 -0.803 -0.414 -0.111 0.230 RESID 47 (G): 0.301 ----- -0.535 0.655 ----- -0.195 RESID 48 (K): 0.182 0.034 -0.575 -0.064 0.165 -0.030 RESID 49 (Q): -2.844 -0.076 0.132 -0.195 -0.178 -0.027 RESID 50 (L): -3.619 0.133 -0.434 -0.578 0.040 0.281 RESID 51 (E): -1.741 0.055 -1.078 -0.478 0.884 -0.401 RESID 52 (D): -2.938 -0.088 0.205 -0.422 0.046 -0.561 RESID 53 (G): 2.697 ----- -0.133 0.745 ----- 1.065 RESID 54 (R): -1.899 0.518 -0.886 -1.575 2.297 -0.148 RESID 55 (T): -2.919 0.225 -0.312 -0.028 0.722 -0.018 RESID 56 (L): -3.550 0.059 2.216 0.777 -0.981 -0.269 RESID 57 (S): -1.987 0.240 1.603 -1.194 -0.021 0.390 RESID 58 (D): 2.355 -0.077 0.213 0.517 -0.444 0.127 RESID 59 (Y): 0.422 -0.062 -0.603 1.190 1.749 -0.240 RESID 60 (N): -2.640 -0.053 -0.146 0.042 -0.339 0.380 RESID 61 (I): -1.983 -0.613 0.241 1.084 -0.481 -0.906 RESID 62 (Q): -1.517 -0.184 0.617 0.241 0.869 -0.504 RESID 63 (K): 0.856 0.120 -0.814 -0.522 0.617 0.013 RESID 64 (E): -4.989 -0.013 -1.034 -0.206 -2.914 0.427 RESID 65 (S): -0.341 0.317 -1.713 0.239 1.278 0.240 RESID 66 (T): -3.505 0.376 -0.265 0.071 0.725 0.348 RESID 67 (L): -0.208 -0.053 0.054 0.407 -0.280 0.632 RESID 68 (H): 2.888 -0.357 -1.099 0.186 -3.657 0.448 RESID 69 (L): 4.022 -0.005 0.532 -1.121 -0.717 0.137 RESID 70 (V): 2.511 -0.175 -0.133 0.166 -1.286 0.502 RESID 71 (L): 2.283 -0.113 1.073 0.874 -0.823 -0.032 RESID 72 (R): 2.102 -0.263 0.191 -0.126 -0.392 0.388 DATA CS_STAT_INFO N RMS: 2.483 ppm Count: 68 Average Difference: 0.776 +/- 2.376 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 74 Average Difference: -0.079 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.835 ppm Count: 71 Average Difference: -0.007 +/- 0.840 ppm DATA CS_STAT_INFO CA RMS: 0.711 ppm Count: 71 Average Difference: 0.099 +/- 0.709 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 67 Average Difference: -0.242 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 68 Average Difference: -0.130 +/- 0.508 ppm ############################################################################ For conformer 80: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.643 1.577 RESID 2 (Q): HA 5.249 5.249 4.984 0.265 RESID 2 (Q): C 175.920 175.920 174.549 1.371 RESID 2 (Q): CA 55.080 55.080 54.149 0.931 RESID 2 (Q): CB 30.760 30.760 28.840 1.920 RESID 2 (Q): H 8.900 8.900 8.340 0.560 RESID 3 (I): N 115.340 115.340 117.916 -2.576 RESID 3 (I): HA 4.213 4.213 4.430 -0.217 RESID 3 (I): C 172.450 172.450 173.709 -1.259 RESID 3 (I): CA 59.570 59.570 59.706 -0.136 RESID 3 (I): CB 42.210 42.210 41.547 0.663 RESID 3 (I): H 8.320 8.320 7.866 0.454 RESID 4 (F): N 118.110 118.110 121.481 -3.371 RESID 4 (F): HA 5.630 5.630 4.845 0.785 RESID 4 (F): C 175.320 175.320 175.703 -0.383 RESID 4 (F): CA 55.210 55.210 56.777 -1.567 RESID 4 (F): CB 41.480 41.480 41.133 0.347 RESID 4 (F): H 8.610 8.610 8.306 0.304 RESID 5 (V): N 121.000 121.000 122.954 -1.954 RESID 5 (V): HA 4.725 4.725 4.853 -0.128 RESID 5 (V): C 174.870 174.870 174.705 0.165 RESID 5 (V): CA 60.620 60.620 61.425 -0.805 RESID 5 (V): CB 34.230 34.230 33.524 0.706 RESID 5 (V): H 9.300 9.300 9.020 0.280 RESID 6 (K): N 127.520 127.520 129.077 -1.557 RESID 6 (K): HA 5.367 5.367 5.375 -0.008 RESID 6 (K): C 177.140 177.140 176.531 0.609 RESID 6 (K): CA 54.520 54.520 54.181 0.339 RESID 6 (K): CB 35.050 35.050 36.191 -1.141 RESID 6 (K): H 8.820 8.820 9.300 -0.480 RESID 7 (T): N 115.400 115.400 118.534 -3.134 RESID 7 (T): HA 4.970 4.970 4.289 0.681 RESID 7 (T): C 176.910 176.910 175.200 1.710 RESID 7 (T): CA 60.470 60.470 61.900 -1.430 RESID 7 (T): CB 70.630 70.630 69.716 0.914 RESID 7 (T): H 8.730 8.730 8.732 -0.002 RESID 8 (L): N 121.330 121.330 119.666 1.664 RESID 8 (L): HA 4.310 4.310 4.255 0.055 RESID 8 (L): C 178.800 178.800 178.235 0.565 RESID 8 (L): CA 57.580 57.580 57.682 -0.102 RESID 8 (L): CB 41.970 41.970 41.986 -0.015 RESID 8 (L): H 9.100 9.100 8.598 0.502 RESID 9 (T): N 105.590 105.590 108.235 -2.645 RESID 9 (T): HA 4.428 4.428 4.308 0.120 RESID 9 (T): C 175.520 175.520 175.316 0.204 RESID 9 (T): CA 61.400 61.400 62.532 -1.131 RESID 9 (T): CB 69.140 69.140 69.070 0.070 RESID 9 (T): H 7.630 7.630 7.873 -0.243 RESID 10 (G): N 108.890 108.890 110.014 -1.124 RESID 10 (G): C 174.070 174.070 173.438 0.632 RESID 10 (G): CA 45.460 45.460 44.557 0.903 RESID 10 (G): H 7.810 7.810 7.889 -0.079 RESID 11 (K): N 121.600 121.600 122.019 -0.419 RESID 11 (K): HA 4.361 4.361 4.715 -0.354 RESID 11 (K): C 175.940 175.940 175.220 0.720 RESID 11 (K): CA 56.280 56.280 54.689 1.591 RESID 11 (K): CB 33.200 33.200 34.810 -1.610 RESID 11 (K): H 7.280 7.280 8.293 -1.013 RESID 12 (T): N 120.440 120.440 118.972 1.468 RESID 12 (T): HA 5.046 5.046 5.148 -0.102 RESID 12 (T): C 174.320 174.320 174.252 0.068 RESID 12 (T): CA 62.390 62.390 61.557 0.833 RESID 12 (T): CB 69.910 69.910 70.163 -0.253 RESID 12 (T): H 8.650 8.650 8.401 0.249 RESID 13 (I): N 127.110 127.110 124.744 2.366 RESID 13 (I): HA 4.544 4.544 4.597 -0.053 RESID 13 (I): C 175.220 175.220 174.681 0.539 RESID 13 (I): CA 59.980 59.980 60.148 -0.168 RESID 13 (I): CB 40.950 40.950 42.271 -1.321 RESID 13 (I): H 9.450 9.450 9.216 0.234 RESID 14 (T): N 121.520 121.520 123.469 -1.949 RESID 14 (T): HA 4.964 4.964 4.450 0.514 RESID 14 (T): C 173.790 173.790 174.005 -0.215 RESID 14 (T): CA 61.940 61.940 62.267 -0.328 RESID 14 (T): CB 69.650 69.650 69.243 0.408 RESID 14 (T): H 8.710 8.710 8.480 0.230 RESID 15 (L): N 124.800 124.800 127.466 -2.666 RESID 15 (L): HA 4.780 4.780 4.657 0.123 RESID 15 (L): C 174.670 174.670 175.512 -0.842 RESID 15 (L): CA 52.830 52.830 54.034 -1.204 RESID 15 (L): CB 47.070 47.070 44.484 2.586 RESID 15 (L): H 8.710 8.710 8.118 0.592 RESID 16 (E): N 122.160 122.160 121.915 0.245 RESID 16 (E): HA 4.917 4.917 4.840 0.077 RESID 16 (E): C 175.860 175.860 176.252 -0.392 RESID 16 (E): CA 54.820 54.820 55.155 -0.335 RESID 16 (E): CB 29.450 29.450 30.953 -1.503 RESID 16 (E): H 8.140 8.140 8.466 -0.326 RESID 17 (V): N 117.210 117.210 119.638 -2.428 RESID 17 (V): HA 4.714 4.714 4.825 -0.111 RESID 17 (V): C 174.160 174.160 175.082 -0.922 RESID 17 (V): CA 58.430 58.430 59.072 -0.642 RESID 17 (V): CB 36.400 36.400 35.261 1.139 RESID 17 (V): H 8.900 8.900 8.862 0.038 RESID 18 (E): N 118.990 118.990 120.805 -1.815 RESID 18 (E): HA 5.079 5.079 4.982 0.097 RESID 18 (E): C 176.160 176.160 175.378 0.782 RESID 18 (E): CA 52.720 52.720 52.867 -0.147 RESID 18 (E): CB 30.310 30.310 32.802 -2.492 RESID 18 (E): H 8.640 8.640 9.208 -0.568 RESID 19 (P): HA 4.141 4.141 4.208 -0.067 RESID 19 (P): C 175.310 175.310 176.947 -1.637 RESID 19 (P): CA 65.470 65.470 65.407 0.063 RESID 19 (P): CB 31.950 31.950 31.950 -0.000 RESID 20 (S): N 103.400 103.400 107.702 -4.302 RESID 20 (S): HA 4.370 4.370 4.336 0.034 RESID 20 (S): C 174.660 174.660 174.347 0.313 RESID 20 (S): CA 57.400 57.400 57.980 -0.580 RESID 20 (S): CB 63.370 63.370 62.745 0.625 RESID 20 (S): H 7.040 7.040 8.112 -1.072 RESID 21 (D): N 123.480 123.480 124.535 -1.055 RESID 21 (D): HA 4.695 4.695 4.475 0.220 RESID 21 (D): C 176.360 176.360 176.176 0.184 RESID 21 (D): CA 55.700 55.700 56.402 -0.702 RESID 21 (D): CB 40.800 40.800 41.773 -0.973 RESID 21 (D): H 8.030 8.030 7.922 0.108 RESID 22 (T): N 108.800 108.800 112.504 -3.704 RESID 22 (T): HA 4.920 4.920 4.708 0.212 RESID 22 (T): C 176.750 176.750 176.567 0.183 RESID 22 (T): CA 59.690 59.690 60.510 -0.820 RESID 22 (T): CB 71.200 71.200 70.955 0.245 RESID 22 (T): H 7.900 7.900 8.905 -1.005 RESID 23 (I): N 121.190 121.190 122.327 -1.137 RESID 23 (I): HA 3.657 3.657 3.689 -0.032 RESID 23 (I): C 179.040 179.040 177.919 1.121 RESID 23 (I): CA 62.260 62.260 63.707 -1.447 RESID 23 (I): CB 34.350 34.350 36.433 -2.083 RESID 23 (I): H 8.560 8.560 9.240 -0.680 RESID 24 (E): N 120.830 120.830 119.668 1.162 RESID 24 (E): HA 3.917 3.917 4.075 -0.158 RESID 24 (E): C 178.640 178.640 178.690 -0.050 RESID 24 (E): CA 60.220 60.220 58.847 1.373 RESID 24 (E): CB 28.280 28.280 28.977 -0.697 RESID 24 (E): H 9.760 9.760 8.073 1.687 RESID 25 (N): N 120.570 120.570 118.497 2.073 RESID 25 (N): HA 4.525 4.525 4.526 -0.001 RESID 25 (N): C 178.380 178.380 177.540 0.840 RESID 25 (N): CA 56.060 56.060 56.172 -0.112 RESID 25 (N): CB 38.450 38.450 38.553 -0.103 RESID 25 (N): H 7.920 7.920 7.846 0.074 RESID 26 (V): N 121.710 121.710 120.022 1.688 RESID 26 (V): HA 3.397 3.397 3.586 -0.189 RESID 26 (V): C 177.950 177.950 177.266 0.684 RESID 26 (V): CA 67.660 67.660 66.511 1.149 RESID 26 (V): CB 30.840 30.840 31.554 -0.714 RESID 26 (V): H 8.070 8.070 7.866 0.204 RESID 27 (K): N 118.860 118.860 120.113 -1.253 RESID 27 (K): HA 4.580 4.580 4.194 0.386 RESID 27 (K): C 180.550 180.550 178.953 1.597 RESID 27 (K): CA 59.250 59.250 59.595 -0.345 RESID 27 (K): CB 33.730 33.730 32.288 1.442 RESID 27 (K): H 8.560 8.560 8.425 0.135 RESID 28 (A): N 123.440 123.440 118.731 4.709 RESID 28 (A): HA 4.160 4.160 4.159 0.001 RESID 28 (A): C 180.300 180.300 178.690 1.610 RESID 28 (A): CA 55.370 55.370 53.922 1.448 RESID 28 (A): CB 17.710 17.710 18.225 -0.515 RESID 28 (A): H 8.060 8.060 8.285 -0.225 RESID 29 (K): N 119.940 119.940 119.838 0.102 RESID 29 (K): HA 4.207 4.207 4.112 0.095 RESID 29 (K): C 180.320 180.320 178.537 1.783 RESID 29 (K): CA 59.650 59.650 58.974 0.676 RESID 29 (K): CB 33.290 33.290 32.565 0.725 RESID 29 (K): H 7.850 7.850 7.442 0.407 RESID 30 (I): N 121.080 121.080 120.893 0.187 RESID 30 (I): HA 3.507 3.507 3.505 0.002 RESID 30 (I): C 178.310 178.310 177.677 0.633 RESID 30 (I): CA 66.150 66.150 65.653 0.498 RESID 30 (I): CB 36.800 36.800 37.240 -0.440 RESID 30 (I): H 8.280 8.280 7.820 0.460 RESID 31 (Q): N 123.490 123.490 119.079 4.411 RESID 31 (Q): HA 3.829 3.829 3.962 -0.133 RESID 31 (Q): C 178.890 178.890 177.577 1.313 RESID 31 (Q): CA 60.000 60.000 59.410 0.590 RESID 31 (Q): CB 27.720 27.720 28.466 -0.746 RESID 31 (Q): H 8.580 8.580 8.270 0.310 RESID 32 (D): N 119.360 119.360 118.554 0.806 RESID 32 (D): HA 4.354 4.354 4.416 -0.062 RESID 32 (D): C 177.250 177.250 178.242 -0.992 RESID 32 (D): CA 57.190 57.190 56.413 0.777 RESID 32 (D): CB 40.580 40.580 40.814 -0.234 RESID 32 (D): H 8.010 8.010 7.871 0.139 RESID 33 (K): N 115.130 115.130 117.204 -2.074 RESID 33 (K): HA 4.337 4.337 4.308 0.029 RESID 33 (K): C 177.870 177.870 177.453 0.417 RESID 33 (K): CA 58.050 58.050 57.673 0.377 RESID 33 (K): CB 34.170 34.170 33.188 0.982 RESID 33 (K): H 7.430 7.430 8.055 -0.625 RESID 34 (E): N 113.870 113.870 115.023 -1.153 RESID 34 (E): HA 4.625 4.625 4.451 0.174 RESID 34 (E): C 177.840 177.840 176.853 0.987 RESID 34 (E): CA 55.170 55.170 56.001 -0.831 RESID 34 (E): CB 32.660 32.660 32.267 0.393 RESID 34 (E): H 8.740 8.740 8.047 0.693 RESID 35 (G): N 108.650 108.650 106.899 1.751 RESID 35 (G): C 173.960 173.960 174.762 -0.802 RESID 35 (G): CA 46.080 46.080 45.435 0.645 RESID 35 (G): H 8.530 8.530 7.753 0.777 RESID 36 (I): N 119.880 119.880 124.185 -4.305 RESID 36 (I): HA 4.445 4.445 4.163 0.282 RESID 36 (I): C 173.590 173.590 174.435 -0.845 RESID 36 (I): CA 57.750 57.750 58.953 -1.203 RESID 36 (I): CB 40.580 40.580 37.847 2.733 RESID 36 (I): H 6.150 6.150 7.833 -1.683 RESID 37 (P): HA 4.634 4.634 4.530 0.104 RESID 37 (P): C 176.940 176.940 176.107 0.833 RESID 37 (P): CA 61.660 61.660 62.142 -0.482 RESID 37 (P): CB 31.850 31.850 31.256 0.594 RESID 38 (P): HA 4.117 4.117 4.206 -0.089 RESID 38 (P): C 178.320 178.320 178.116 0.204 RESID 38 (P): CA 66.260 66.260 65.541 0.719 RESID 38 (P): CB 32.890 32.890 31.783 1.107 RESID 39 (D): N 113.380 113.380 115.851 -2.471 RESID 39 (D): HA 4.430 4.430 4.321 0.109 RESID 39 (D): C 177.090 177.090 177.374 -0.284 RESID 39 (D): CA 55.640 55.640 57.056 -1.416 RESID 39 (D): CB 39.540 39.540 39.513 0.027 RESID 39 (D): H 8.550 8.550 8.948 -0.398 RESID 40 (Q): N 116.780 116.780 117.575 -0.795 RESID 40 (Q): HA 4.464 4.464 4.311 0.153 RESID 40 (Q): C 175.380 175.380 176.341 -0.961 RESID 40 (Q): CA 55.640 55.640 55.811 -0.171 RESID 40 (Q): CB 30.140 30.140 29.715 0.425 RESID 40 (Q): H 7.820 7.820 7.606 0.214 RESID 41 (Q): N 117.720 117.720 119.107 -1.387 RESID 41 (Q): HA 4.244 4.244 4.508 -0.264 RESID 41 (Q): C 176.300 176.300 175.490 0.810 RESID 41 (Q): CA 56.470 56.470 55.823 0.647 RESID 41 (Q): CB 31.650 31.650 30.031 1.619 RESID 41 (Q): H 7.480 7.480 7.415 0.065 RESID 42 (R): N 122.680 122.680 125.198 -2.518 RESID 42 (R): HA 4.500 4.500 4.675 -0.175 RESID 42 (R): C 174.050 174.050 174.028 0.022 RESID 42 (R): CA 55.050 55.050 54.845 0.205 RESID 42 (R): CB 31.750 31.750 33.081 -1.331 RESID 42 (R): H 8.530 8.530 8.335 0.195 RESID 43 (L): N 124.040 124.040 126.159 -2.119 RESID 43 (L): C 175.290 175.290 175.283 0.007 RESID 43 (L): CA 52.980 52.980 53.719 -0.740 RESID 43 (L): CB 45.790 45.790 43.660 2.130 RESID 43 (L): H 8.820 8.820 8.694 0.126 RESID 44 (I): N 121.920 121.920 118.278 3.642 RESID 44 (I): HA 4.992 4.992 5.058 -0.066 RESID 44 (I): C 176.060 176.060 173.947 2.113 RESID 44 (I): CA 58.980 58.980 59.248 -0.268 RESID 44 (I): CB 41.420 41.420 41.816 -0.396 RESID 44 (I): H 9.030 9.030 7.926 1.104 RESID 45 (F): N 125.390 125.390 125.758 -0.368 RESID 45 (F): HA 5.045 5.045 5.009 0.036 RESID 45 (F): C 174.470 174.470 174.767 -0.297 RESID 45 (F): CA 57.020 57.020 56.907 0.113 RESID 45 (F): CB 43.760 43.760 42.841 0.919 RESID 45 (F): H 8.830 8.830 8.288 0.542 RESID 46 (A): N 132.200 132.200 130.242 1.958 RESID 46 (A): HA 3.690 3.690 3.684 0.006 RESID 46 (A): C 177.290 177.290 177.829 -0.539 RESID 46 (A): CA 52.540 52.540 52.261 0.279 RESID 46 (A): CB 16.570 16.570 16.364 0.206 RESID 46 (A): H 8.810 8.810 8.662 0.148 RESID 47 (G): N 102.340 102.340 104.191 -1.851 RESID 47 (G): C 173.810 173.810 173.865 -0.055 RESID 47 (G): CA 45.350 45.350 44.835 0.515 RESID 47 (G): H 8.130 8.130 8.510 -0.380 RESID 48 (K): N 121.570 121.570 120.951 0.619 RESID 48 (K): HA 4.622 4.622 4.550 0.072 RESID 48 (K): C 174.700 174.700 175.252 -0.552 RESID 48 (K): CA 54.550 54.550 54.928 -0.378 RESID 48 (K): CB 34.530 34.530 34.775 -0.245 RESID 48 (K): H 7.980 7.980 7.556 0.424 RESID 49 (Q): N 122.410 122.410 125.473 -3.063 RESID 49 (Q): HA 4.560 4.560 4.136 0.424 RESID 49 (Q): C 175.670 175.670 175.179 0.491 RESID 49 (Q): CA 55.740 55.740 56.364 -0.624 RESID 49 (Q): CB 29.000 29.000 29.063 -0.063 RESID 49 (Q): H 8.600 8.600 8.600 0.000 RESID 50 (L): N 125.520 125.520 127.490 -1.970 RESID 50 (L): HA 4.090 4.090 4.186 -0.096 RESID 50 (L): C 176.660 176.660 176.258 0.402 RESID 50 (L): CA 54.240 54.240 53.778 0.462 RESID 50 (L): CB 41.570 41.570 42.550 -0.980 RESID 50 (L): H 8.530 8.530 7.956 0.574 RESID 51 (E): N 122.940 122.940 122.337 0.603 RESID 51 (E): HA 4.488 4.488 4.485 0.003 RESID 51 (E): C 175.870 175.870 176.935 -1.065 RESID 51 (E): CA 55.960 55.960 55.496 0.464 RESID 51 (E): CB 31.570 31.570 31.377 0.193 RESID 51 (E): H 8.400 8.400 8.699 -0.299 RESID 52 (D): N 120.030 120.030 126.446 -6.416 RESID 52 (D): HA 4.359 4.359 4.591 -0.232 RESID 52 (D): C 177.330 177.330 176.547 0.783 RESID 52 (D): CA 56.960 56.960 55.639 1.321 RESID 52 (D): CB 40.850 40.850 40.969 -0.119 RESID 52 (D): H 8.160 8.160 8.785 -0.625 RESID 53 (G): N 106.660 106.660 105.288 1.372 RESID 53 (G): C 174.870 174.870 173.988 0.882 RESID 53 (G): CA 45.170 45.170 44.762 0.408 RESID 53 (G): H 9.390 9.390 8.411 0.979 RESID 54 (R): N 119.050 119.050 120.388 -1.338 RESID 54 (R): HA 4.695 4.695 4.734 -0.039 RESID 54 (R): C 175.350 175.350 174.812 0.538 RESID 54 (R): CA 54.390 54.390 53.905 0.485 RESID 54 (R): CB 32.650 32.650 33.627 -0.976 RESID 54 (R): H 7.460 7.460 7.549 -0.089 RESID 55 (T): N 108.400 108.400 112.654 -4.254 RESID 55 (T): HA 5.240 5.240 5.014 0.226 RESID 55 (T): C 176.560 176.560 176.101 0.459 RESID 55 (T): CA 59.690 59.690 60.842 -1.152 RESID 55 (T): CB 72.260 72.260 71.086 1.174 RESID 55 (T): H 8.730 8.730 9.012 -0.282 RESID 56 (L): N 117.920 117.920 120.504 -2.584 RESID 56 (L): HA 4.060 4.060 4.244 -0.184 RESID 56 (L): C 180.810 180.810 178.909 1.901 RESID 56 (L): CA 58.710 58.710 57.459 1.250 RESID 56 (L): CB 40.370 40.370 40.161 0.209 RESID 56 (L): H 8.140 8.140 8.240 -0.100 RESID 57 (S): N 113.330 113.330 115.641 -2.311 RESID 57 (S): HA 4.370 4.370 4.226 0.144 RESID 57 (S): C 178.310 178.310 177.107 1.203 RESID 57 (S): CA 61.080 61.080 61.374 -0.294 RESID 57 (S): CB 62.530 62.530 62.329 0.201 RESID 57 (S): H 8.470 8.470 7.897 0.573 RESID 58 (D): N 124.190 124.190 124.057 0.133 RESID 58 (D): HA 4.296 4.296 4.169 0.127 RESID 58 (D): C 177.400 177.400 177.308 0.092 RESID 58 (D): CA 57.180 57.180 57.127 0.053 RESID 58 (D): CB 40.100 40.100 40.043 0.057 RESID 58 (D): H 7.930 7.930 7.797 0.133 RESID 59 (Y): N 115.510 115.510 114.501 1.009 RESID 59 (Y): HA 4.670 4.670 4.675 -0.005 RESID 59 (Y): C 174.700 174.700 175.329 -0.629 RESID 59 (Y): CA 58.250 58.250 57.214 1.036 RESID 59 (Y): CB 40.070 40.070 38.895 1.175 RESID 59 (Y): H 7.250 7.250 7.200 0.050 RESID 60 (N): N 115.900 115.900 116.294 -0.394 RESID 60 (N): HA 4.355 4.355 4.396 -0.041 RESID 60 (N): C 174.340 174.340 174.421 -0.081 RESID 60 (N): CA 54.120 54.120 54.367 -0.247 RESID 60 (N): CB 37.410 37.410 37.923 -0.513 RESID 60 (N): H 8.150 8.150 7.728 0.422 RESID 61 (I): N 118.600 118.600 120.352 -1.752 RESID 61 (I): HA 3.393 3.393 3.604 -0.211 RESID 61 (I): C 174.610 174.610 175.726 -1.116 RESID 61 (I): CA 62.420 62.420 61.112 1.308 RESID 61 (I): CB 36.740 36.740 36.280 0.460 RESID 61 (I): H 7.250 7.250 8.165 -0.915 RESID 62 (Q): N 124.740 124.740 125.607 -0.867 RESID 62 (Q): HA 4.506 4.506 4.624 -0.118 RESID 62 (Q): C 175.970 175.970 175.694 0.276 RESID 62 (Q): CA 53.660 53.660 53.866 -0.206 RESID 62 (Q): CB 31.650 31.650 30.773 0.876 RESID 62 (Q): H 7.610 7.610 8.140 -0.530 RESID 63 (K): N 120.300 120.300 119.651 0.649 RESID 63 (K): HA 4.001 4.001 3.894 0.107 RESID 63 (K): C 175.810 175.810 176.603 -0.793 RESID 63 (K): CA 57.790 57.790 58.474 -0.684 RESID 63 (K): CB 32.650 32.650 31.917 0.733 RESID 63 (K): H 8.490 8.490 8.513 -0.023 RESID 64 (E): N 113.950 113.950 119.163 -5.213 RESID 64 (E): HA 3.465 3.465 3.855 -0.390 RESID 64 (E): C 175.250 175.250 175.970 -0.720 RESID 64 (E): CA 57.890 57.890 57.968 -0.078 RESID 64 (E): CB 25.900 25.900 28.672 -2.772 RESID 64 (E): H 9.280 9.280 8.831 0.449 RESID 65 (S): N 114.730 114.730 115.875 -1.145 RESID 65 (S): HA 4.640 4.640 4.436 0.204 RESID 65 (S): C 172.160 172.160 174.375 -2.215 RESID 65 (S): CA 60.890 60.890 60.530 0.360 RESID 65 (S): CB 64.910 64.910 63.667 1.243 RESID 65 (S): H 7.670 7.670 7.637 0.033 RESID 66 (T): N 117.110 117.110 121.211 -4.101 RESID 66 (T): HA 5.270 5.270 4.836 0.434 RESID 66 (T): C 173.950 173.950 174.241 -0.291 RESID 66 (T): CA 62.340 62.340 62.598 -0.258 RESID 66 (T): CB 70.080 70.080 69.717 0.363 RESID 66 (T): H 8.730 8.730 8.501 0.229 RESID 67 (L): N 127.110 127.110 127.162 -0.052 RESID 67 (L): HA 5.060 5.060 4.725 0.335 RESID 67 (L): C 175.770 175.770 175.291 0.479 RESID 67 (L): CA 53.900 53.900 53.870 0.030 RESID 67 (L): CB 44.260 44.260 44.763 -0.503 RESID 67 (L): H 9.410 9.410 9.245 0.165 RESID 68 (H): N 118.380 118.380 124.196 -5.816 RESID 68 (H): HA 5.240 5.240 5.139 0.101 RESID 68 (H): C 173.150 173.150 174.821 -1.671 RESID 68 (H): CA 55.000 55.000 54.068 0.932 RESID 68 (H): CB 30.530 30.530 29.895 0.635 RESID 68 (H): H 9.230 9.230 8.693 0.537 RESID 69 (L): N 124.460 124.460 129.701 -5.241 RESID 69 (L): HA 5.190 5.190 4.347 0.843 RESID 69 (L): C 175.270 175.270 174.855 0.415 RESID 69 (L): CA 53.890 53.890 55.639 -1.748 RESID 69 (L): CB 44.380 44.380 41.779 2.601 RESID 69 (L): H 8.340 8.340 8.160 0.180 RESID 70 (V): N 126.940 126.940 127.797 -0.857 RESID 70 (V): HA 4.350 4.350 4.357 -0.007 RESID 70 (V): C 174.000 174.000 174.493 -0.493 RESID 70 (V): CA 60.800 60.800 60.757 0.043 RESID 70 (V): CB 34.910 34.910 35.485 -0.575 RESID 70 (V): H 9.200 9.200 8.620 0.580 RESID 71 (L): N 123.130 123.130 121.999 1.131 RESID 71 (L): HA 5.060 5.060 4.955 0.105 RESID 71 (L): C 177.830 177.830 176.957 0.873 RESID 71 (L): CA 53.940 53.940 53.742 0.198 RESID 71 (L): CB 42.850 42.850 43.049 -0.199 RESID 71 (L): H 8.120 8.120 8.300 -0.180 RESID 72 (R): N 123.490 123.490 123.012 0.478 RESID 72 (R): HA 4.301 4.301 4.210 0.091 RESID 72 (R): C 175.350 175.350 176.077 -0.727 RESID 72 (R): CA 55.610 55.610 56.704 -1.094 RESID 72 (R): CB 31.350 31.350 30.210 1.140 RESID 72 (R): H 8.580 8.580 8.584 -0.004 N HA C CA CB H RESID 3 (I): -2.576 -0.217 -1.259 -0.136 0.663 0.454 RESID 4 (F): -3.371 0.785 -0.383 -1.567 0.347 0.304 RESID 5 (V): -1.954 -0.128 0.165 -0.805 0.706 0.280 RESID 6 (K): -1.557 -0.008 0.609 0.339 -1.141 -0.480 RESID 7 (T): -3.134 0.681 1.710 -1.430 0.914 -0.002 RESID 8 (L): 1.664 0.055 0.565 -0.102 -0.015 0.502 RESID 9 (T): -2.645 0.120 0.204 -1.131 0.070 -0.243 RESID 10 (G): -1.124 ----- 0.632 0.903 ----- -0.079 RESID 11 (K): -0.419 -0.354 0.720 1.591 -1.610 -1.013 RESID 12 (T): 1.468 -0.102 0.068 0.833 -0.253 0.249 RESID 13 (I): 2.366 -0.053 0.539 -0.168 -1.321 0.234 RESID 14 (T): -1.949 0.514 -0.215 -0.328 0.408 0.230 RESID 15 (L): -2.666 0.123 -0.842 -1.204 2.586 0.592 RESID 16 (E): 0.245 0.077 -0.392 -0.335 -1.503 -0.326 RESID 17 (V): -2.428 -0.111 -0.922 -0.642 1.139 0.038 RESID 18 (E): -1.815 0.097 0.782 -0.147 -2.492 -0.568 RESID 19 (P): ----- -0.067 -1.637 0.063 -0.000 ----- RESID 20 (S): -4.302 0.034 0.313 -0.580 0.625 -1.072 RESID 21 (D): -1.055 0.220 0.184 -0.702 -0.973 0.108 RESID 22 (T): -3.704 0.212 0.183 -0.820 0.245 -1.005 RESID 23 (I): -1.137 -0.032 1.121 -1.447 -2.083 -0.680 RESID 24 (E): 1.162 -0.158 -0.050 1.373 -0.697 1.687 RESID 25 (N): 2.073 -0.001 0.840 -0.112 -0.103 0.074 RESID 26 (V): 1.688 -0.189 0.684 1.149 -0.714 0.204 RESID 27 (K): -1.253 0.386 1.597 -0.345 1.442 0.135 RESID 28 (A): 4.709 0.001 1.610 1.448 -0.515 -0.225 RESID 29 (K): 0.102 0.095 1.783 0.676 0.725 0.407 RESID 30 (I): 0.187 0.002 0.633 0.498 -0.440 0.460 RESID 31 (Q): 4.411 -0.133 1.313 0.590 -0.746 0.310 RESID 32 (D): 0.806 -0.062 -0.992 0.777 -0.234 0.139 RESID 33 (K): -2.074 0.029 0.417 0.377 0.982 -0.625 RESID 34 (E): -1.153 0.174 0.987 -0.831 0.393 0.693 RESID 35 (G): 1.751 ----- -0.802 0.645 ----- 0.777 RESID 36 (I): -4.305 0.282 -0.845 -1.203 2.733 -1.683 RESID 37 (P): ----- 0.104 0.833 -0.482 0.594 ----- RESID 38 (P): ----- -0.089 0.204 0.719 1.107 ----- RESID 39 (D): -2.471 0.109 -0.284 -1.416 0.027 -0.398 RESID 40 (Q): -0.795 0.153 -0.961 -0.171 0.425 0.214 RESID 41 (Q): -1.387 -0.264 0.810 0.647 1.619 0.065 RESID 42 (R): -2.518 -0.175 0.022 0.205 -1.331 0.195 RESID 43 (L): -2.119 ----- 0.007 -0.740 2.130 0.126 RESID 44 (I): 3.642 -0.066 2.113 -0.268 -0.396 1.104 RESID 45 (F): -0.368 0.036 -0.297 0.113 0.919 0.542 RESID 46 (A): 1.958 0.006 -0.539 0.279 0.206 0.148 RESID 47 (G): -1.851 ----- -0.055 0.515 ----- -0.380 RESID 48 (K): 0.619 0.072 -0.552 -0.378 -0.245 0.424 RESID 49 (Q): -3.063 0.424 0.491 -0.624 -0.063 0.000 RESID 50 (L): -1.970 -0.096 0.402 0.462 -0.980 0.574 RESID 51 (E): 0.603 0.003 -1.065 0.464 0.193 -0.299 RESID 52 (D): -6.416 -0.232 0.783 1.321 -0.119 -0.625 RESID 53 (G): 1.372 ----- 0.882 0.408 ----- 0.979 RESID 54 (R): -1.338 -0.039 0.538 0.485 -0.976 -0.089 RESID 55 (T): -4.254 0.226 0.459 -1.152 1.174 -0.282 RESID 56 (L): -2.584 -0.184 1.901 1.250 0.209 -0.100 RESID 57 (S): -2.311 0.144 1.203 -0.294 0.201 0.573 RESID 58 (D): 0.133 0.127 0.092 0.053 0.057 0.133 RESID 59 (Y): 1.009 -0.005 -0.629 1.036 1.175 0.050 RESID 60 (N): -0.394 -0.041 -0.081 -0.247 -0.513 0.422 RESID 61 (I): -1.752 -0.211 -1.116 1.308 0.460 -0.915 RESID 62 (Q): -0.867 -0.118 0.276 -0.206 0.876 -0.530 RESID 63 (K): 0.649 0.107 -0.793 -0.684 0.733 -0.023 RESID 64 (E): -5.213 -0.390 -0.720 -0.078 -2.772 0.449 RESID 65 (S): -1.145 0.204 -2.215 0.360 1.243 0.033 RESID 66 (T): -4.101 0.434 -0.291 -0.258 0.363 0.229 RESID 67 (L): -0.052 0.335 0.479 0.030 -0.503 0.165 RESID 68 (H): -5.816 0.101 -1.671 0.932 0.635 0.537 RESID 69 (L): -5.241 0.843 0.415 -1.748 2.601 0.180 RESID 70 (V): -0.857 -0.007 -0.493 0.043 -0.575 0.580 RESID 71 (L): 1.131 0.105 0.873 0.198 -0.199 -0.180 RESID 72 (R): 0.478 0.091 -0.727 -1.094 1.140 -0.004 DATA CS_STAT_INFO N RMS: 2.524 ppm Count: 68 Average Difference: 0.996 +/- 2.337 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 74 Average Difference: -0.083 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.909 ppm Count: 71 Average Difference: -0.155 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 0.805 ppm Count: 71 Average Difference: 0.012 +/- 0.811 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 67 Average Difference: -0.156 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 68 Average Difference: -0.064 +/- 0.546 ppm ############################################################################ For conformer 81: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 118.804 4.416 RESID 2 (Q): HA 5.249 5.249 5.203 0.046 RESID 2 (Q): C 175.920 175.920 175.327 0.593 RESID 2 (Q): CA 55.080 55.080 54.535 0.545 RESID 2 (Q): CB 30.760 30.760 30.791 -0.031 RESID 2 (Q): H 8.900 8.900 8.250 0.650 RESID 3 (I): N 115.340 115.340 116.796 -1.456 RESID 3 (I): HA 4.213 4.213 4.249 -0.036 RESID 3 (I): C 172.450 172.450 173.389 -0.939 RESID 3 (I): CA 59.570 59.570 60.066 -0.496 RESID 3 (I): CB 42.210 42.210 41.636 0.574 RESID 3 (I): H 8.320 8.320 7.558 0.762 RESID 4 (F): N 118.110 118.110 119.645 -1.535 RESID 4 (F): HA 5.630 5.630 4.973 0.657 RESID 4 (F): C 175.320 175.320 175.387 -0.067 RESID 4 (F): CA 55.210 55.210 55.900 -0.690 RESID 4 (F): CB 41.480 41.480 42.012 -0.532 RESID 4 (F): H 8.610 8.610 7.825 0.785 RESID 5 (V): N 121.000 121.000 121.258 -0.258 RESID 5 (V): HA 4.725 4.725 4.760 -0.035 RESID 5 (V): C 174.870 174.870 175.503 -0.633 RESID 5 (V): CA 60.620 60.620 61.127 -0.507 RESID 5 (V): CB 34.230 34.230 33.664 0.566 RESID 5 (V): H 9.300 9.300 8.568 0.732 RESID 6 (K): N 127.520 127.520 128.296 -0.776 RESID 6 (K): HA 5.367 5.367 5.071 0.296 RESID 6 (K): C 177.140 177.140 176.972 0.168 RESID 6 (K): CA 54.520 54.520 55.595 -1.075 RESID 6 (K): CB 35.050 35.050 33.556 1.494 RESID 6 (K): H 8.820 8.820 9.031 -0.211 RESID 7 (T): N 115.400 115.400 118.021 -2.621 RESID 7 (T): HA 4.970 4.970 4.476 0.494 RESID 7 (T): C 176.910 176.910 176.603 0.307 RESID 7 (T): CA 60.470 60.470 60.673 -0.203 RESID 7 (T): CB 70.630 70.630 69.968 0.662 RESID 7 (T): H 8.730 8.730 8.173 0.557 RESID 8 (L): N 121.330 121.330 121.512 -0.182 RESID 8 (L): HA 4.310 4.310 4.101 0.209 RESID 8 (L): C 178.800 178.800 177.959 0.841 RESID 8 (L): CA 57.580 57.580 57.928 -0.348 RESID 8 (L): CB 41.970 41.970 41.540 0.430 RESID 8 (L): H 9.100 9.100 8.917 0.183 RESID 9 (T): N 105.590 105.590 105.514 0.076 RESID 9 (T): HA 4.428 4.428 4.326 0.102 RESID 9 (T): C 175.520 175.520 175.659 -0.139 RESID 9 (T): CA 61.400 61.400 61.902 -0.502 RESID 9 (T): CB 69.140 69.140 69.335 -0.195 RESID 9 (T): H 7.630 7.630 7.617 0.013 RESID 10 (G): N 108.890 108.890 111.360 -2.470 RESID 10 (G): C 174.070 174.070 173.749 0.321 RESID 10 (G): CA 45.460 45.460 44.876 0.584 RESID 10 (G): H 7.810 7.810 7.947 -0.137 RESID 11 (K): N 121.600 121.600 121.049 0.551 RESID 11 (K): HA 4.361 4.361 4.277 0.084 RESID 11 (K): C 175.940 175.940 175.693 0.247 RESID 11 (K): CA 56.280 56.280 56.637 -0.357 RESID 11 (K): CB 33.200 33.200 33.167 0.033 RESID 11 (K): H 7.280 7.280 7.867 -0.587 RESID 12 (T): N 120.440 120.440 120.885 -0.445 RESID 12 (T): HA 5.046 5.046 4.593 0.453 RESID 12 (T): C 174.320 174.320 174.539 -0.219 RESID 12 (T): CA 62.390 62.390 62.909 -0.519 RESID 12 (T): CB 69.910 69.910 69.525 0.385 RESID 12 (T): H 8.650 8.650 8.246 0.404 RESID 13 (I): N 127.110 127.110 127.420 -0.310 RESID 13 (I): HA 4.544 4.544 4.513 0.031 RESID 13 (I): C 175.220 175.220 174.863 0.357 RESID 13 (I): CA 59.980 59.980 59.132 0.848 RESID 13 (I): CB 40.950 40.950 38.055 2.895 RESID 13 (I): H 9.450 9.450 8.650 0.800 RESID 14 (T): N 121.520 121.520 122.919 -1.399 RESID 14 (T): HA 4.964 4.964 4.397 0.567 RESID 14 (T): C 173.790 173.790 174.103 -0.313 RESID 14 (T): CA 61.940 61.940 63.296 -1.356 RESID 14 (T): CB 69.650 69.650 69.579 0.071 RESID 14 (T): H 8.710 8.710 8.526 0.184 RESID 15 (L): N 124.800 124.800 127.321 -2.521 RESID 15 (L): HA 4.780 4.780 4.821 -0.041 RESID 15 (L): C 174.670 174.670 175.294 -0.624 RESID 15 (L): CA 52.830 52.830 53.522 -0.692 RESID 15 (L): CB 47.070 47.070 44.913 2.157 RESID 15 (L): H 8.710 8.710 8.140 0.570 RESID 16 (E): N 122.160 122.160 122.337 -0.177 RESID 16 (E): HA 4.917 4.917 5.213 -0.296 RESID 16 (E): C 175.860 175.860 176.515 -0.655 RESID 16 (E): CA 54.820 54.820 55.177 -0.357 RESID 16 (E): CB 29.450 29.450 30.151 -0.701 RESID 16 (E): H 8.140 8.140 8.516 -0.376 RESID 17 (V): N 117.210 117.210 118.936 -1.726 RESID 17 (V): HA 4.714 4.714 4.760 -0.046 RESID 17 (V): C 174.160 174.160 174.968 -0.808 RESID 17 (V): CA 58.430 58.430 58.815 -0.385 RESID 17 (V): CB 36.400 36.400 35.363 1.037 RESID 17 (V): H 8.900 8.900 8.854 0.046 RESID 18 (E): N 118.990 118.990 119.849 -0.859 RESID 18 (E): HA 5.079 5.079 4.828 0.251 RESID 18 (E): C 176.160 176.160 175.176 0.984 RESID 18 (E): CA 52.720 52.720 52.644 0.076 RESID 18 (E): CB 30.310 30.310 30.683 -0.373 RESID 18 (E): H 8.640 8.640 8.262 0.378 RESID 19 (P): HA 4.141 4.141 4.111 0.030 RESID 19 (P): C 175.310 175.310 177.573 -2.263 RESID 19 (P): CA 65.470 65.470 65.909 -0.439 RESID 19 (P): CB 31.950 31.950 31.874 0.076 RESID 20 (S): N 103.400 103.400 107.879 -4.479 RESID 20 (S): HA 4.370 4.370 4.409 -0.039 RESID 20 (S): C 174.660 174.660 173.880 0.780 RESID 20 (S): CA 57.400 57.400 57.012 0.388 RESID 20 (S): CB 63.370 63.370 62.876 0.494 RESID 20 (S): H 7.040 7.040 8.152 -1.112 RESID 21 (D): N 123.480 123.480 125.563 -2.083 RESID 21 (D): HA 4.695 4.695 4.531 0.164 RESID 21 (D): C 176.360 176.360 175.851 0.509 RESID 21 (D): CA 55.700 55.700 56.103 -0.403 RESID 21 (D): CB 40.800 40.800 41.530 -0.730 RESID 21 (D): H 8.030 8.030 7.743 0.287 RESID 22 (T): N 108.800 108.800 114.635 -5.835 RESID 22 (T): HA 4.920 4.920 4.502 0.418 RESID 22 (T): C 176.750 176.750 175.562 1.188 RESID 22 (T): CA 59.690 59.690 61.897 -2.207 RESID 22 (T): CB 71.200 71.200 69.781 1.419 RESID 22 (T): H 7.900 7.900 8.475 -0.575 RESID 23 (I): N 121.190 121.190 121.067 0.123 RESID 23 (I): HA 3.657 3.657 3.976 -0.319 RESID 23 (I): C 179.040 179.040 177.341 1.699 RESID 23 (I): CA 62.260 62.260 60.463 1.797 RESID 23 (I): CB 34.350 34.350 36.232 -1.882 RESID 23 (I): H 8.560 8.560 8.520 0.040 RESID 24 (E): N 120.830 120.830 121.414 -0.584 RESID 24 (E): HA 3.917 3.917 3.967 -0.050 RESID 24 (E): C 178.640 178.640 178.083 0.557 RESID 24 (E): CA 60.220 60.220 59.561 0.659 RESID 24 (E): CB 28.280 28.280 29.591 -1.311 RESID 24 (E): H 9.760 9.760 8.458 1.302 RESID 25 (N): N 120.570 120.570 117.808 2.762 RESID 25 (N): HA 4.525 4.525 4.535 -0.010 RESID 25 (N): C 178.380 178.380 177.981 0.399 RESID 25 (N): CA 56.060 56.060 56.432 -0.372 RESID 25 (N): CB 38.450 38.450 38.634 -0.184 RESID 25 (N): H 7.920 7.920 7.885 0.035 RESID 26 (V): N 121.710 121.710 118.336 3.374 RESID 26 (V): HA 3.397 3.397 3.679 -0.282 RESID 26 (V): C 177.950 177.950 177.882 0.068 RESID 26 (V): CA 67.660 67.660 65.464 2.196 RESID 26 (V): CB 30.840 30.840 30.544 0.296 RESID 26 (V): H 8.070 8.070 7.988 0.082 RESID 27 (K): N 118.860 118.860 121.037 -2.177 RESID 27 (K): HA 4.580 4.580 4.141 0.439 RESID 27 (K): C 180.550 180.550 179.062 1.488 RESID 27 (K): CA 59.250 59.250 59.725 -0.475 RESID 27 (K): CB 33.730 33.730 32.166 1.564 RESID 27 (K): H 8.560 8.560 7.564 0.996 RESID 28 (A): N 123.440 123.440 120.736 2.704 RESID 28 (A): HA 4.160 4.160 4.151 0.009 RESID 28 (A): C 180.300 180.300 178.920 1.380 RESID 28 (A): CA 55.370 55.370 54.417 0.953 RESID 28 (A): CB 17.710 17.710 18.412 -0.702 RESID 28 (A): H 8.060 8.060 8.072 -0.012 RESID 29 (K): N 119.940 119.940 119.799 0.141 RESID 29 (K): HA 4.207 4.207 4.058 0.149 RESID 29 (K): C 180.320 180.320 179.214 1.106 RESID 29 (K): CA 59.650 59.650 59.177 0.473 RESID 29 (K): CB 33.290 33.290 32.344 0.946 RESID 29 (K): H 7.850 7.850 7.458 0.392 RESID 30 (I): N 121.080 121.080 120.190 0.890 RESID 30 (I): HA 3.507 3.507 3.665 -0.158 RESID 30 (I): C 178.310 178.310 177.420 0.890 RESID 30 (I): CA 66.150 66.150 64.169 1.981 RESID 30 (I): CB 36.800 36.800 36.701 0.099 RESID 30 (I): H 8.280 8.280 8.302 -0.022 RESID 31 (Q): N 123.490 123.490 119.736 3.754 RESID 31 (Q): HA 3.829 3.829 3.910 -0.081 RESID 31 (Q): C 178.890 178.890 178.164 0.726 RESID 31 (Q): CA 60.000 60.000 59.121 0.879 RESID 31 (Q): CB 27.720 27.720 28.384 -0.664 RESID 31 (Q): H 8.580 8.580 7.827 0.753 RESID 32 (D): N 119.360 119.360 118.029 1.331 RESID 32 (D): HA 4.354 4.354 4.395 -0.041 RESID 32 (D): C 177.250 177.250 177.526 -0.276 RESID 32 (D): CA 57.190 57.190 56.770 0.420 RESID 32 (D): CB 40.580 40.580 40.876 -0.296 RESID 32 (D): H 8.010 8.010 7.792 0.218 RESID 33 (K): N 115.130 115.130 118.510 -3.380 RESID 33 (K): HA 4.337 4.337 4.378 -0.041 RESID 33 (K): C 177.870 177.870 178.745 -0.875 RESID 33 (K): CA 58.050 58.050 57.658 0.392 RESID 33 (K): CB 34.170 34.170 33.420 0.749 RESID 33 (K): H 7.430 7.430 7.552 -0.122 RESID 34 (E): N 113.870 113.870 116.237 -2.367 RESID 34 (E): HA 4.625 4.625 4.409 0.216 RESID 34 (E): C 177.840 177.840 177.434 0.406 RESID 34 (E): CA 55.170 55.170 56.066 -0.896 RESID 34 (E): CB 32.660 32.660 30.991 1.669 RESID 34 (E): H 8.740 8.740 8.467 0.273 RESID 35 (G): N 108.650 108.650 109.040 -0.390 RESID 35 (G): C 173.960 173.960 174.673 -0.713 RESID 35 (G): CA 46.080 46.080 45.580 0.501 RESID 35 (G): H 8.530 8.530 7.629 0.901 RESID 36 (I): N 119.880 119.880 121.818 -1.938 RESID 36 (I): HA 4.445 4.445 4.187 0.258 RESID 36 (I): C 173.590 173.590 174.561 -0.971 RESID 36 (I): CA 57.750 57.750 58.683 -0.933 RESID 36 (I): CB 40.580 40.580 38.208 2.372 RESID 36 (I): H 6.150 6.150 7.826 -1.676 RESID 37 (P): HA 4.634 4.634 5.022 -0.388 RESID 37 (P): C 176.940 176.940 176.557 0.383 RESID 37 (P): CA 61.660 61.660 60.966 0.694 RESID 37 (P): CB 31.850 31.850 31.511 0.340 RESID 38 (P): HA 4.117 4.117 4.204 -0.087 RESID 38 (P): C 178.320 178.320 178.634 -0.314 RESID 38 (P): CA 66.260 66.260 65.413 0.847 RESID 38 (P): CB 32.890 32.890 31.806 1.084 RESID 39 (D): N 113.380 113.380 118.725 -5.345 RESID 39 (D): HA 4.430 4.430 4.248 0.182 RESID 39 (D): C 177.090 177.090 177.933 -0.843 RESID 39 (D): CA 55.640 55.640 57.578 -1.938 RESID 39 (D): CB 39.540 39.540 40.440 -0.900 RESID 39 (D): H 8.550 8.550 8.659 -0.109 RESID 40 (Q): N 116.780 116.780 116.115 0.665 RESID 40 (Q): HA 4.464 4.464 4.164 0.300 RESID 40 (Q): C 175.380 175.380 176.887 -1.507 RESID 40 (Q): CA 55.640 55.640 56.912 -1.272 RESID 40 (Q): CB 30.140 30.140 28.972 1.168 RESID 40 (Q): H 7.820 7.820 7.784 0.036 RESID 41 (Q): N 117.720 117.720 118.812 -1.092 RESID 41 (Q): HA 4.244 4.244 4.675 -0.431 RESID 41 (Q): C 176.300 176.300 175.147 1.153 RESID 41 (Q): CA 56.470 56.470 55.636 0.834 RESID 41 (Q): CB 31.650 31.650 29.811 1.839 RESID 41 (Q): H 7.480 7.480 7.674 -0.194 RESID 42 (R): N 122.680 122.680 125.079 -2.399 RESID 42 (R): HA 4.500 4.500 4.544 -0.044 RESID 42 (R): C 174.050 174.050 173.769 0.281 RESID 42 (R): CA 55.050 55.050 55.321 -0.271 RESID 42 (R): CB 31.750 31.750 32.303 -0.553 RESID 42 (R): H 8.530 8.530 8.420 0.110 RESID 43 (L): N 124.040 124.040 126.422 -2.382 RESID 43 (L): C 175.290 175.290 175.465 -0.175 RESID 43 (L): CA 52.980 52.980 54.096 -1.116 RESID 43 (L): CB 45.790 45.790 44.916 0.874 RESID 43 (L): H 8.820 8.820 8.667 0.153 RESID 44 (I): N 121.920 121.920 118.166 3.754 RESID 44 (I): HA 4.992 4.992 5.031 -0.039 RESID 44 (I): C 176.060 176.060 173.824 2.236 RESID 44 (I): CA 58.980 58.980 59.557 -0.577 RESID 44 (I): CB 41.420 41.420 41.042 0.378 RESID 44 (I): H 9.030 9.030 9.255 -0.225 RESID 45 (F): N 125.390 125.390 128.118 -2.728 RESID 45 (F): HA 5.045 5.045 5.024 0.021 RESID 45 (F): C 174.470 174.470 174.794 -0.324 RESID 45 (F): CA 57.020 57.020 57.949 -0.929 RESID 45 (F): CB 43.760 43.760 42.965 0.795 RESID 45 (F): H 8.830 8.830 7.985 0.845 RESID 46 (A): N 132.200 132.200 128.485 3.715 RESID 46 (A): HA 3.690 3.690 3.663 0.027 RESID 46 (A): C 177.290 177.290 177.795 -0.505 RESID 46 (A): CA 52.540 52.540 52.670 -0.130 RESID 46 (A): CB 16.570 16.570 17.190 -0.620 RESID 46 (A): H 8.810 8.810 8.281 0.529 RESID 47 (G): N 102.340 102.340 102.953 -0.613 RESID 47 (G): C 173.810 173.810 174.163 -0.353 RESID 47 (G): CA 45.350 45.350 45.043 0.307 RESID 47 (G): H 8.130 8.130 8.592 -0.462 RESID 48 (K): N 121.570 121.570 122.231 -0.661 RESID 48 (K): HA 4.622 4.622 4.640 -0.018 RESID 48 (K): C 174.700 174.700 175.644 -0.944 RESID 48 (K): CA 54.550 54.550 54.858 -0.309 RESID 48 (K): CB 34.530 34.530 33.590 0.940 RESID 48 (K): H 7.980 7.980 7.552 0.428 RESID 49 (Q): N 122.410 122.410 123.681 -1.271 RESID 49 (Q): HA 4.560 4.560 4.615 -0.055 RESID 49 (Q): C 175.670 175.670 175.195 0.475 RESID 49 (Q): CA 55.740 55.740 55.735 0.005 RESID 49 (Q): CB 29.000 29.000 29.720 -0.720 RESID 49 (Q): H 8.600 8.600 8.515 0.085 RESID 50 (L): N 125.520 125.520 124.552 0.968 RESID 50 (L): HA 4.090 4.090 3.842 0.248 RESID 50 (L): C 176.660 176.660 175.206 1.454 RESID 50 (L): CA 54.240 54.240 53.816 0.424 RESID 50 (L): CB 41.570 41.570 42.228 -0.658 RESID 50 (L): H 8.530 8.530 8.164 0.366 RESID 51 (E): N 122.940 122.940 122.858 0.082 RESID 51 (E): HA 4.488 4.488 4.628 -0.140 RESID 51 (E): C 175.870 175.870 176.351 -0.481 RESID 51 (E): CA 55.960 55.960 55.095 0.865 RESID 51 (E): CB 31.570 31.570 32.969 -1.399 RESID 51 (E): H 8.400 8.400 8.428 -0.028 RESID 52 (D): N 120.030 120.030 123.829 -3.799 RESID 52 (D): HA 4.359 4.359 4.433 -0.074 RESID 52 (D): C 177.330 177.330 178.108 -0.778 RESID 52 (D): CA 56.960 56.960 58.236 -1.276 RESID 52 (D): CB 40.850 40.850 40.722 0.128 RESID 52 (D): H 8.160 8.160 8.851 -0.691 RESID 53 (G): N 106.660 106.660 104.757 1.903 RESID 53 (G): C 174.870 174.870 174.621 0.249 RESID 53 (G): CA 45.170 45.170 45.123 0.047 RESID 53 (G): H 9.390 9.390 8.312 1.078 RESID 54 (R): N 119.050 119.050 120.440 -1.390 RESID 54 (R): HA 4.695 4.695 4.701 -0.006 RESID 54 (R): C 175.350 175.350 175.302 0.048 RESID 54 (R): CA 54.390 54.390 54.426 -0.036 RESID 54 (R): CB 32.650 32.650 32.482 0.168 RESID 54 (R): H 7.460 7.460 7.875 -0.415 RESID 55 (T): N 108.400 108.400 113.150 -4.750 RESID 55 (T): HA 5.240 5.240 4.683 0.557 RESID 55 (T): C 176.560 176.560 176.328 0.232 RESID 55 (T): CA 59.690 59.690 61.119 -1.429 RESID 55 (T): CB 72.260 72.260 70.075 2.186 RESID 55 (T): H 8.730 8.730 8.259 0.471 RESID 56 (L): N 117.920 117.920 121.535 -3.615 RESID 56 (L): HA 4.060 4.060 4.005 0.056 RESID 56 (L): C 180.810 180.810 178.814 1.996 RESID 56 (L): CA 58.710 58.710 58.753 -0.043 RESID 56 (L): CB 40.370 40.370 41.248 -0.878 RESID 56 (L): H 8.140 8.140 8.644 -0.504 RESID 57 (S): N 113.330 113.330 111.803 1.527 RESID 57 (S): HA 4.370 4.370 4.198 0.172 RESID 57 (S): C 178.310 178.310 176.915 1.395 RESID 57 (S): CA 61.080 61.080 60.743 0.337 RESID 57 (S): CB 62.530 62.530 62.461 0.070 RESID 57 (S): H 8.470 8.470 7.866 0.604 RESID 58 (D): N 124.190 124.190 124.059 0.131 RESID 58 (D): HA 4.296 4.296 4.235 0.061 RESID 58 (D): C 177.400 177.400 176.486 0.914 RESID 58 (D): CA 57.180 57.180 56.418 0.762 RESID 58 (D): CB 40.100 40.100 40.536 -0.436 RESID 58 (D): H 7.930 7.930 7.826 0.104 RESID 59 (Y): N 115.510 115.510 115.489 0.021 RESID 59 (Y): HA 4.670 4.670 4.624 0.046 RESID 59 (Y): C 174.700 174.700 174.972 -0.272 RESID 59 (Y): CA 58.250 58.250 57.589 0.661 RESID 59 (Y): CB 40.070 40.070 38.081 1.989 RESID 59 (Y): H 7.250 7.250 7.454 -0.204 RESID 60 (N): N 115.900 115.900 116.672 -0.772 RESID 60 (N): HA 4.355 4.355 4.339 0.016 RESID 60 (N): C 174.340 174.340 174.388 -0.048 RESID 60 (N): CA 54.120 54.120 54.237 -0.117 RESID 60 (N): CB 37.410 37.410 36.349 1.061 RESID 60 (N): H 8.150 8.150 7.856 0.294 RESID 61 (I): N 118.600 118.600 120.837 -2.237 RESID 61 (I): HA 3.393 3.393 4.065 -0.672 RESID 61 (I): C 174.610 174.610 175.342 -0.732 RESID 61 (I): CA 62.420 62.420 60.597 1.823 RESID 61 (I): CB 36.740 36.740 37.253 -0.513 RESID 61 (I): H 7.250 7.250 7.528 -0.278 RESID 62 (Q): N 124.740 124.740 126.946 -2.206 RESID 62 (Q): HA 4.506 4.506 4.471 0.035 RESID 62 (Q): C 175.970 175.970 175.386 0.584 RESID 62 (Q): CA 53.660 53.660 53.863 -0.203 RESID 62 (Q): CB 31.650 31.650 29.553 2.097 RESID 62 (Q): H 7.610 7.610 8.302 -0.692 RESID 63 (K): N 120.300 120.300 118.812 1.488 RESID 63 (K): HA 4.001 4.001 3.961 0.040 RESID 63 (K): C 175.810 175.810 177.565 -1.755 RESID 63 (K): CA 57.790 57.790 58.004 -0.214 RESID 63 (K): CB 32.650 32.650 32.242 0.408 RESID 63 (K): H 8.490 8.490 8.460 0.030 RESID 64 (E): N 113.950 113.950 119.746 -5.796 RESID 64 (E): HA 3.465 3.465 3.799 -0.334 RESID 64 (E): C 175.250 175.250 175.131 0.119 RESID 64 (E): CA 57.890 57.890 57.787 0.103 RESID 64 (E): CB 25.900 25.900 29.589 -3.689 RESID 64 (E): H 9.280 9.280 9.048 0.232 RESID 65 (S): N 114.730 114.730 115.923 -1.193 RESID 65 (S): HA 4.640 4.640 4.457 0.183 RESID 65 (S): C 172.160 172.160 174.220 -2.060 RESID 65 (S): CA 60.890 60.890 59.444 1.446 RESID 65 (S): CB 64.910 64.910 63.416 1.494 RESID 65 (S): H 7.670 7.670 7.636 0.034 RESID 66 (T): N 117.110 117.110 122.480 -5.370 RESID 66 (T): HA 5.270 5.270 4.481 0.789 RESID 66 (T): C 173.950 173.950 174.279 -0.329 RESID 66 (T): CA 62.340 62.340 63.532 -1.192 RESID 66 (T): CB 70.080 70.080 69.340 0.740 RESID 66 (T): H 8.730 8.730 8.389 0.341 RESID 67 (L): N 127.110 127.110 127.506 -0.396 RESID 67 (L): HA 5.060 5.060 4.858 0.202 RESID 67 (L): C 175.770 175.770 175.663 0.107 RESID 67 (L): CA 53.900 53.900 53.198 0.702 RESID 67 (L): CB 44.260 44.260 44.442 -0.182 RESID 67 (L): H 9.410 9.410 8.719 0.691 RESID 68 (H): N 118.380 118.380 118.600 -0.220 RESID 68 (H): HA 5.240 5.240 5.093 0.147 RESID 68 (H): C 173.150 173.150 174.238 -1.088 RESID 68 (H): CA 55.000 55.000 55.402 -0.402 RESID 68 (H): CB 30.530 30.530 30.997 -0.467 RESID 68 (H): H 9.230 9.230 8.479 0.751 RESID 69 (L): N 124.460 124.460 127.407 -2.947 RESID 69 (L): HA 5.190 5.190 5.213 -0.023 RESID 69 (L): C 175.270 175.270 174.852 0.418 RESID 69 (L): CA 53.890 53.890 53.493 0.397 RESID 69 (L): CB 44.380 44.380 43.370 1.010 RESID 69 (L): H 8.340 8.340 7.947 0.393 RESID 70 (V): N 126.940 126.940 123.147 3.793 RESID 70 (V): HA 4.350 4.350 4.624 -0.274 RESID 70 (V): C 174.000 174.000 174.329 -0.329 RESID 70 (V): CA 60.800 60.800 58.904 1.896 RESID 70 (V): CB 34.910 34.910 34.872 0.038 RESID 70 (V): H 9.200 9.200 8.850 0.350 RESID 71 (L): N 123.130 123.130 121.216 1.914 RESID 71 (L): HA 5.060 5.060 4.962 0.098 RESID 71 (L): C 177.830 177.830 177.941 -0.111 RESID 71 (L): CA 53.940 53.940 54.257 -0.317 RESID 71 (L): CB 42.850 42.850 42.226 0.624 RESID 71 (L): H 8.120 8.120 8.350 -0.230 RESID 72 (R): N 123.490 123.490 125.159 -1.669 RESID 72 (R): HA 4.301 4.301 4.422 -0.121 RESID 72 (R): C 175.350 175.350 175.598 -0.248 RESID 72 (R): CA 55.610 55.610 54.958 0.652 RESID 72 (R): CB 31.350 31.350 29.253 2.097 RESID 72 (R): H 8.580 8.580 8.379 0.201 N HA C CA CB H RESID 3 (I): -1.456 -0.036 -0.939 -0.496 0.574 0.762 RESID 4 (F): -1.535 0.657 -0.067 -0.690 -0.532 0.785 RESID 5 (V): -0.258 -0.035 -0.633 -0.507 0.566 0.732 RESID 6 (K): -0.776 0.296 0.168 -1.075 1.494 -0.211 RESID 7 (T): -2.621 0.494 0.307 -0.203 0.662 0.557 RESID 8 (L): -0.182 0.209 0.841 -0.348 0.430 0.183 RESID 9 (T): 0.076 0.102 -0.139 -0.502 -0.195 0.013 RESID 10 (G): -2.470 ----- 0.321 0.584 ----- -0.137 RESID 11 (K): 0.551 0.084 0.247 -0.357 0.033 -0.587 RESID 12 (T): -0.445 0.453 -0.219 -0.519 0.385 0.404 RESID 13 (I): -0.310 0.031 0.357 0.848 2.895 0.800 RESID 14 (T): -1.399 0.567 -0.313 -1.356 0.071 0.184 RESID 15 (L): -2.521 -0.041 -0.624 -0.692 2.157 0.570 RESID 16 (E): -0.177 -0.296 -0.655 -0.357 -0.701 -0.376 RESID 17 (V): -1.726 -0.046 -0.808 -0.385 1.037 0.046 RESID 18 (E): -0.859 0.251 0.984 0.076 -0.373 0.378 RESID 19 (P): ----- 0.030 -2.263 -0.439 0.076 ----- RESID 20 (S): -4.479 -0.039 0.780 0.388 0.494 -1.112 RESID 21 (D): -2.083 0.164 0.509 -0.403 -0.730 0.287 RESID 22 (T): -5.835 0.418 1.188 -2.207 1.419 -0.575 RESID 23 (I): 0.123 -0.319 1.699 1.797 -1.882 0.040 RESID 24 (E): -0.584 -0.050 0.557 0.659 -1.311 1.302 RESID 25 (N): 2.762 -0.010 0.399 -0.372 -0.184 0.035 RESID 26 (V): 3.374 -0.282 0.068 2.196 0.296 0.082 RESID 27 (K): -2.177 0.439 1.488 -0.475 1.564 0.996 RESID 28 (A): 2.704 0.009 1.380 0.953 -0.702 -0.012 RESID 29 (K): 0.141 0.149 1.106 0.473 0.946 0.392 RESID 30 (I): 0.890 -0.158 0.890 1.981 0.099 -0.022 RESID 31 (Q): 3.754 -0.081 0.726 0.879 -0.664 0.753 RESID 32 (D): 1.331 -0.041 -0.276 0.420 -0.296 0.218 RESID 33 (K): -3.380 -0.041 -0.875 0.392 0.749 -0.122 RESID 34 (E): -2.367 0.216 0.406 -0.896 1.669 0.273 RESID 35 (G): -0.390 ----- -0.713 0.501 ----- 0.901 RESID 36 (I): -1.938 0.258 -0.971 -0.933 2.372 -1.676 RESID 37 (P): ----- -0.388 0.383 0.694 0.340 ----- RESID 38 (P): ----- -0.087 -0.314 0.847 1.084 ----- RESID 39 (D): -5.345 0.182 -0.843 -1.938 -0.900 -0.109 RESID 40 (Q): 0.665 0.300 -1.507 -1.272 1.168 0.036 RESID 41 (Q): -1.092 -0.431 1.153 0.834 1.839 -0.194 RESID 42 (R): -2.399 -0.044 0.281 -0.271 -0.553 0.110 RESID 43 (L): -2.382 ----- -0.175 -1.116 0.874 0.153 RESID 44 (I): 3.754 -0.039 2.236 -0.577 0.378 -0.225 RESID 45 (F): -2.728 0.021 -0.324 -0.929 0.795 0.845 RESID 46 (A): 3.715 0.027 -0.505 -0.130 -0.620 0.529 RESID 47 (G): -0.613 ----- -0.353 0.307 ----- -0.462 RESID 48 (K): -0.661 -0.018 -0.944 -0.309 0.940 0.428 RESID 49 (Q): -1.271 -0.055 0.475 0.005 -0.720 0.085 RESID 50 (L): 0.968 0.248 1.454 0.424 -0.658 0.366 RESID 51 (E): 0.082 -0.140 -0.481 0.865 -1.399 -0.028 RESID 52 (D): -3.799 -0.074 -0.778 -1.276 0.128 -0.691 RESID 53 (G): 1.903 ----- 0.249 0.047 ----- 1.078 RESID 54 (R): -1.390 -0.006 0.048 -0.036 0.168 -0.415 RESID 55 (T): -4.750 0.557 0.232 -1.429 2.186 0.471 RESID 56 (L): -3.615 0.056 1.996 -0.043 -0.878 -0.504 RESID 57 (S): 1.527 0.172 1.395 0.337 0.070 0.604 RESID 58 (D): 0.131 0.061 0.914 0.762 -0.436 0.104 RESID 59 (Y): 0.021 0.046 -0.272 0.661 1.989 -0.204 RESID 60 (N): -0.772 0.016 -0.048 -0.117 1.061 0.294 RESID 61 (I): -2.237 -0.672 -0.732 1.823 -0.513 -0.278 RESID 62 (Q): -2.206 0.035 0.584 -0.203 2.097 -0.692 RESID 63 (K): 1.488 0.040 -1.755 -0.214 0.408 0.030 RESID 64 (E): -5.796 -0.334 0.119 0.103 -3.689 0.232 RESID 65 (S): -1.193 0.183 -2.060 1.446 1.494 0.034 RESID 66 (T): -5.370 0.789 -0.329 -1.192 0.740 0.341 RESID 67 (L): -0.396 0.202 0.107 0.702 -0.182 0.691 RESID 68 (H): -0.220 0.147 -1.088 -0.402 -0.467 0.751 RESID 69 (L): -2.947 -0.023 0.418 0.397 1.010 0.393 RESID 70 (V): 3.793 -0.274 -0.329 1.896 0.038 0.350 RESID 71 (L): 1.914 0.098 -0.111 -0.317 0.624 -0.230 RESID 72 (R): -1.669 -0.121 -0.248 0.652 2.097 0.201 DATA CS_STAT_INFO N RMS: 2.492 ppm Count: 68 Average Difference: 0.776 +/- 2.386 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 74 Average Difference: -0.081 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.890 ppm Count: 71 Average Difference: -0.062 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 0.894 ppm Count: 71 Average Difference: -0.007 +/- 0.901 ppm DATA CS_STAT_INFO CB RMS: 1.167 ppm Count: 67 Average Difference: -0.342 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 68 Average Difference: -0.156 +/- 0.520 ppm ############################################################################ For conformer 82: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.016 1.204 RESID 2 (Q): HA 5.249 5.249 5.406 -0.157 RESID 2 (Q): C 175.920 175.920 175.169 0.751 RESID 2 (Q): CA 55.080 55.080 54.781 0.300 RESID 2 (Q): CB 30.760 30.760 30.757 0.003 RESID 2 (Q): H 8.900 8.900 8.363 0.537 RESID 3 (I): N 115.340 115.340 118.572 -3.232 RESID 3 (I): HA 4.213 4.213 4.365 -0.152 RESID 3 (I): C 172.450 172.450 173.817 -1.367 RESID 3 (I): CA 59.570 59.570 59.316 0.254 RESID 3 (I): CB 42.210 42.210 41.074 1.136 RESID 3 (I): H 8.320 8.320 8.738 -0.418 RESID 4 (F): N 118.110 118.110 121.671 -3.561 RESID 4 (F): HA 5.630 5.630 5.333 0.297 RESID 4 (F): C 175.320 175.320 175.103 0.217 RESID 4 (F): CA 55.210 55.210 55.393 -0.183 RESID 4 (F): CB 41.480 41.480 40.522 0.958 RESID 4 (F): H 8.610 8.610 8.776 -0.166 RESID 5 (V): N 121.000 121.000 124.518 -3.518 RESID 5 (V): HA 4.725 4.725 4.934 -0.209 RESID 5 (V): C 174.870 174.870 175.374 -0.504 RESID 5 (V): CA 60.620 60.620 60.754 -0.134 RESID 5 (V): CB 34.230 34.230 32.611 1.619 RESID 5 (V): H 9.300 9.300 8.643 0.657 RESID 6 (K): N 127.520 127.520 128.623 -1.103 RESID 6 (K): HA 5.367 5.367 4.984 0.383 RESID 6 (K): C 177.140 177.140 176.841 0.299 RESID 6 (K): CA 54.520 54.520 54.949 -0.429 RESID 6 (K): CB 35.050 35.050 33.484 1.566 RESID 6 (K): H 8.820 8.820 8.304 0.516 RESID 7 (T): N 115.400 115.400 117.157 -1.757 RESID 7 (T): HA 4.970 4.970 4.248 0.722 RESID 7 (T): C 176.910 176.910 176.022 0.888 RESID 7 (T): CA 60.470 60.470 60.956 -0.486 RESID 7 (T): CB 70.630 70.630 69.663 0.967 RESID 7 (T): H 8.730 8.730 8.079 0.651 RESID 8 (L): N 121.330 121.330 119.051 2.279 RESID 8 (L): HA 4.310 4.310 4.481 -0.171 RESID 8 (L): C 178.800 178.800 177.762 1.038 RESID 8 (L): CA 57.580 57.580 56.658 0.922 RESID 8 (L): CB 41.970 41.970 42.101 -0.131 RESID 8 (L): H 9.100 9.100 8.607 0.493 RESID 9 (T): N 105.590 105.590 110.010 -4.420 RESID 9 (T): HA 4.428 4.428 4.433 -0.005 RESID 9 (T): C 175.520 175.520 175.333 0.187 RESID 9 (T): CA 61.400 61.400 61.680 -0.280 RESID 9 (T): CB 69.140 69.140 69.412 -0.272 RESID 9 (T): H 7.630 7.630 7.493 0.137 RESID 10 (G): N 108.890 108.890 110.765 -1.875 RESID 10 (G): C 174.070 174.070 173.771 0.299 RESID 10 (G): CA 45.460 45.460 44.815 0.645 RESID 10 (G): H 7.810 7.810 8.629 -0.819 RESID 11 (K): N 121.600 121.600 120.258 1.342 RESID 11 (K): HA 4.361 4.361 4.775 -0.414 RESID 11 (K): C 175.940 175.940 175.281 0.659 RESID 11 (K): CA 56.280 56.280 54.874 1.406 RESID 11 (K): CB 33.200 33.200 34.864 -1.664 RESID 11 (K): H 7.280 7.280 7.666 -0.386 RESID 12 (T): N 120.440 120.440 118.207 2.233 RESID 12 (T): HA 5.046 5.046 4.650 0.396 RESID 12 (T): C 174.320 174.320 174.274 0.046 RESID 12 (T): CA 62.390 62.390 62.205 0.185 RESID 12 (T): CB 69.910 69.910 69.562 0.348 RESID 12 (T): H 8.650 8.650 8.358 0.292 RESID 13 (I): N 127.110 127.110 124.349 2.761 RESID 13 (I): HA 4.544 4.544 4.665 -0.121 RESID 13 (I): C 175.220 175.220 174.494 0.726 RESID 13 (I): CA 59.980 59.980 59.778 0.202 RESID 13 (I): CB 40.950 40.950 40.904 0.046 RESID 13 (I): H 9.450 9.450 8.825 0.625 RESID 14 (T): N 121.520 121.520 117.585 3.935 RESID 14 (T): HA 4.964 4.964 5.324 -0.360 RESID 14 (T): C 173.790 173.790 174.031 -0.241 RESID 14 (T): CA 61.940 61.940 60.550 1.390 RESID 14 (T): CB 69.650 69.650 70.662 -1.012 RESID 14 (T): H 8.710 8.710 8.273 0.437 RESID 15 (L): N 124.800 124.800 126.087 -1.287 RESID 15 (L): HA 4.780 4.780 4.709 0.071 RESID 15 (L): C 174.670 174.670 175.468 -0.798 RESID 15 (L): CA 52.830 52.830 53.766 -0.936 RESID 15 (L): CB 47.070 47.070 45.974 1.096 RESID 15 (L): H 8.710 8.710 8.655 0.055 RESID 16 (E): N 122.160 122.160 123.127 -0.967 RESID 16 (E): HA 4.917 4.917 4.806 0.111 RESID 16 (E): C 175.860 175.860 175.795 0.065 RESID 16 (E): CA 54.820 54.820 55.481 -0.661 RESID 16 (E): CB 29.450 29.450 30.204 -0.754 RESID 16 (E): H 8.140 8.140 8.735 -0.595 RESID 17 (V): N 117.210 117.210 119.884 -2.674 RESID 17 (V): HA 4.714 4.714 4.721 -0.007 RESID 17 (V): C 174.160 174.160 174.864 -0.704 RESID 17 (V): CA 58.430 58.430 58.834 -0.404 RESID 17 (V): CB 36.400 36.400 34.535 1.865 RESID 17 (V): H 8.900 8.900 8.578 0.322 RESID 18 (E): N 118.990 118.990 119.299 -0.309 RESID 18 (E): HA 5.079 5.079 4.860 0.219 RESID 18 (E): C 176.160 176.160 175.189 0.971 RESID 18 (E): CA 52.720 52.720 53.016 -0.296 RESID 18 (E): CB 30.310 30.310 30.280 0.030 RESID 18 (E): H 8.640 8.640 8.847 -0.207 RESID 19 (P): HA 4.141 4.141 4.349 -0.208 RESID 19 (P): C 175.310 175.310 178.315 -3.005 RESID 19 (P): CA 65.470 65.470 65.538 -0.068 RESID 19 (P): CB 31.950 31.950 32.054 -0.104 RESID 20 (S): N 103.400 103.400 110.934 -7.534 RESID 20 (S): HA 4.370 4.370 4.197 0.173 RESID 20 (S): C 174.660 174.660 174.568 0.092 RESID 20 (S): CA 57.400 57.400 59.862 -2.462 RESID 20 (S): CB 63.370 63.370 62.971 0.399 RESID 20 (S): H 7.040 7.040 8.109 -1.069 RESID 21 (D): N 123.480 123.480 121.433 2.047 RESID 21 (D): HA 4.695 4.695 4.812 -0.117 RESID 21 (D): C 176.360 176.360 175.658 0.702 RESID 21 (D): CA 55.700 55.700 54.580 1.120 RESID 21 (D): CB 40.800 40.800 41.647 -0.847 RESID 21 (D): H 8.030 8.030 7.540 0.490 RESID 22 (T): N 108.800 108.800 110.588 -1.788 RESID 22 (T): HA 4.920 4.920 4.455 0.465 RESID 22 (T): C 176.750 176.750 176.066 0.684 RESID 22 (T): CA 59.690 59.690 61.530 -1.840 RESID 22 (T): CB 71.200 71.200 70.190 1.010 RESID 22 (T): H 7.900 7.900 8.201 -0.301 RESID 23 (I): N 121.190 121.190 123.494 -2.304 RESID 23 (I): HA 3.657 3.657 3.658 -0.001 RESID 23 (I): C 179.040 179.040 177.685 1.355 RESID 23 (I): CA 62.260 62.260 63.240 -0.980 RESID 23 (I): CB 34.350 34.350 36.647 -2.297 RESID 23 (I): H 8.560 8.560 8.405 0.155 RESID 24 (E): N 120.830 120.830 119.621 1.209 RESID 24 (E): HA 3.917 3.917 3.897 0.020 RESID 24 (E): C 178.640 178.640 178.545 0.095 RESID 24 (E): CA 60.220 60.220 59.877 0.344 RESID 24 (E): CB 28.280 28.280 29.442 -1.162 RESID 24 (E): H 9.760 9.760 8.110 1.650 RESID 25 (N): N 120.570 120.570 117.531 3.039 RESID 25 (N): HA 4.525 4.525 4.568 -0.043 RESID 25 (N): C 178.380 178.380 177.971 0.409 RESID 25 (N): CA 56.060 56.060 55.719 0.341 RESID 25 (N): CB 38.450 38.450 38.699 -0.249 RESID 25 (N): H 7.920 7.920 7.622 0.298 RESID 26 (V): N 121.710 121.710 120.950 0.760 RESID 26 (V): HA 3.397 3.397 3.494 -0.097 RESID 26 (V): C 177.950 177.950 177.577 0.373 RESID 26 (V): CA 67.660 67.660 66.950 0.710 RESID 26 (V): CB 30.840 30.840 31.415 -0.575 RESID 26 (V): H 8.070 8.070 8.245 -0.175 RESID 27 (K): N 118.860 118.860 118.560 0.300 RESID 27 (K): HA 4.580 4.580 4.235 0.345 RESID 27 (K): C 180.550 180.550 179.036 1.514 RESID 27 (K): CA 59.250 59.250 59.098 0.152 RESID 27 (K): CB 33.730 33.730 32.225 1.505 RESID 27 (K): H 8.560 8.560 7.723 0.837 RESID 28 (A): N 123.440 123.440 123.265 0.175 RESID 28 (A): HA 4.160 4.160 4.019 0.141 RESID 28 (A): C 180.300 180.300 178.943 1.357 RESID 28 (A): CA 55.370 55.370 55.324 0.046 RESID 28 (A): CB 17.710 17.710 18.324 -0.614 RESID 28 (A): H 8.060 8.060 7.802 0.258 RESID 29 (K): N 119.940 119.940 119.001 0.939 RESID 29 (K): HA 4.207 4.207 3.991 0.216 RESID 29 (K): C 180.320 180.320 179.209 1.111 RESID 29 (K): CA 59.650 59.650 59.110 0.540 RESID 29 (K): CB 33.290 33.290 31.917 1.373 RESID 29 (K): H 7.850 7.850 7.417 0.433 RESID 30 (I): N 121.080 121.080 119.540 1.540 RESID 30 (I): HA 3.507 3.507 3.599 -0.092 RESID 30 (I): C 178.310 178.310 177.629 0.681 RESID 30 (I): CA 66.150 66.150 65.545 0.605 RESID 30 (I): CB 36.800 36.800 37.615 -0.815 RESID 30 (I): H 8.280 8.280 8.252 0.028 RESID 31 (Q): N 123.490 123.490 119.676 3.814 RESID 31 (Q): HA 3.829 3.829 4.039 -0.210 RESID 31 (Q): C 178.890 178.890 178.400 0.490 RESID 31 (Q): CA 60.000 60.000 58.940 1.060 RESID 31 (Q): CB 27.720 27.720 28.519 -0.799 RESID 31 (Q): H 8.580 8.580 7.917 0.663 RESID 32 (D): N 119.360 119.360 120.644 -1.284 RESID 32 (D): HA 4.354 4.354 4.380 -0.026 RESID 32 (D): C 177.250 177.250 177.927 -0.677 RESID 32 (D): CA 57.190 57.190 56.887 0.303 RESID 32 (D): CB 40.580 40.580 40.805 -0.225 RESID 32 (D): H 8.010 8.010 8.169 -0.159 RESID 33 (K): N 115.130 115.130 118.013 -2.883 RESID 33 (K): HA 4.337 4.337 4.266 0.071 RESID 33 (K): C 177.870 177.870 177.534 0.336 RESID 33 (K): CA 58.050 58.050 57.415 0.635 RESID 33 (K): CB 34.170 34.170 33.405 0.765 RESID 33 (K): H 7.430 7.430 7.772 -0.342 RESID 34 (E): N 113.870 113.870 114.392 -0.522 RESID 34 (E): HA 4.625 4.625 4.507 0.118 RESID 34 (E): C 177.840 177.840 176.716 1.124 RESID 34 (E): CA 55.170 55.170 56.259 -1.089 RESID 34 (E): CB 32.660 32.660 32.363 0.297 RESID 34 (E): H 8.740 8.740 7.984 0.756 RESID 35 (G): N 108.650 108.650 107.779 0.871 RESID 35 (G): C 173.960 173.960 174.860 -0.900 RESID 35 (G): CA 46.080 46.080 45.227 0.853 RESID 35 (G): H 8.530 8.530 7.951 0.579 RESID 36 (I): N 119.880 119.880 120.842 -0.962 RESID 36 (I): HA 4.445 4.445 4.237 0.208 RESID 36 (I): C 173.590 173.590 174.191 -0.601 RESID 36 (I): CA 57.750 57.750 57.700 0.050 RESID 36 (I): CB 40.580 40.580 36.488 4.092 RESID 36 (I): H 6.150 6.150 7.617 -1.467 RESID 37 (P): HA 4.634 4.634 4.779 -0.145 RESID 37 (P): C 176.940 176.940 176.173 0.767 RESID 37 (P): CA 61.660 61.660 61.440 0.220 RESID 37 (P): CB 31.850 31.850 31.624 0.226 RESID 38 (P): HA 4.117 4.117 4.171 -0.054 RESID 38 (P): C 178.320 178.320 178.628 -0.308 RESID 38 (P): CA 66.260 66.260 65.573 0.687 RESID 38 (P): CB 32.890 32.890 31.927 0.963 RESID 39 (D): N 113.380 113.380 117.099 -3.719 RESID 39 (D): HA 4.430 4.430 4.398 0.032 RESID 39 (D): C 177.090 177.090 177.861 -0.771 RESID 39 (D): CA 55.640 55.640 56.948 -1.308 RESID 39 (D): CB 39.540 39.540 40.598 -1.058 RESID 39 (D): H 8.550 8.550 8.606 -0.056 RESID 40 (Q): N 116.780 116.780 118.302 -1.522 RESID 40 (Q): HA 4.464 4.464 4.075 0.389 RESID 40 (Q): C 175.380 175.380 176.149 -0.769 RESID 40 (Q): CA 55.640 55.640 57.735 -2.095 RESID 40 (Q): CB 30.140 30.140 29.194 0.946 RESID 40 (Q): H 7.820 7.820 7.774 0.046 RESID 41 (Q): N 117.720 117.720 118.683 -0.963 RESID 41 (Q): HA 4.244 4.244 4.487 -0.243 RESID 41 (Q): C 176.300 176.300 175.388 0.912 RESID 41 (Q): CA 56.470 56.470 56.260 0.210 RESID 41 (Q): CB 31.650 31.650 29.679 1.971 RESID 41 (Q): H 7.480 7.480 7.354 0.126 RESID 42 (R): N 122.680 122.680 122.538 0.142 RESID 42 (R): HA 4.500 4.500 4.693 -0.193 RESID 42 (R): C 174.050 174.050 174.554 -0.504 RESID 42 (R): CA 55.050 55.050 53.623 1.427 RESID 42 (R): CB 31.750 31.750 32.446 -0.696 RESID 42 (R): H 8.530 8.530 8.174 0.356 RESID 43 (L): N 124.040 124.040 125.571 -1.531 RESID 43 (L): C 175.290 175.290 175.653 -0.363 RESID 43 (L): CA 52.980 52.980 54.333 -1.353 RESID 43 (L): CB 45.790 45.790 43.378 2.412 RESID 43 (L): H 8.820 8.820 8.734 0.086 RESID 44 (I): N 121.920 121.920 121.636 0.284 RESID 44 (I): HA 4.992 4.992 4.641 0.351 RESID 44 (I): C 176.060 176.060 174.302 1.758 RESID 44 (I): CA 58.980 58.980 60.294 -1.314 RESID 44 (I): CB 41.420 41.420 41.375 0.045 RESID 44 (I): H 9.030 9.030 8.098 0.932 RESID 45 (F): N 125.390 125.390 127.982 -2.592 RESID 45 (F): HA 5.045 5.045 5.007 0.038 RESID 45 (F): C 174.470 174.470 174.417 0.053 RESID 45 (F): CA 57.020 57.020 56.804 0.216 RESID 45 (F): CB 43.760 43.760 42.623 1.137 RESID 45 (F): H 8.830 8.830 8.289 0.541 RESID 46 (A): N 132.200 132.200 130.049 2.151 RESID 46 (A): HA 3.690 3.690 3.627 0.063 RESID 46 (A): C 177.290 177.290 177.644 -0.354 RESID 46 (A): CA 52.540 52.540 52.502 0.038 RESID 46 (A): CB 16.570 16.570 16.264 0.306 RESID 46 (A): H 8.810 8.810 8.910 -0.100 RESID 47 (G): N 102.340 102.340 104.065 -1.725 RESID 47 (G): C 173.810 173.810 174.403 -0.593 RESID 47 (G): CA 45.350 45.350 44.918 0.432 RESID 47 (G): H 8.130 8.130 8.364 -0.234 RESID 48 (K): N 121.570 121.570 122.180 -0.610 RESID 48 (K): HA 4.622 4.622 4.482 0.140 RESID 48 (K): C 174.700 174.700 175.462 -0.762 RESID 48 (K): CA 54.550 54.550 55.061 -0.511 RESID 48 (K): CB 34.530 34.530 33.616 0.914 RESID 48 (K): H 7.980 7.980 7.688 0.292 RESID 49 (Q): N 122.410 122.410 127.230 -4.820 RESID 49 (Q): HA 4.560 4.560 4.513 0.047 RESID 49 (Q): C 175.670 175.670 175.412 0.258 RESID 49 (Q): CA 55.740 55.740 55.902 -0.162 RESID 49 (Q): CB 29.000 29.000 29.173 -0.173 RESID 49 (Q): H 8.600 8.600 8.714 -0.114 RESID 50 (L): N 125.520 125.520 128.020 -2.500 RESID 50 (L): HA 4.090 4.090 4.317 -0.227 RESID 50 (L): C 176.660 176.660 176.391 0.269 RESID 50 (L): CA 54.240 54.240 54.879 -0.639 RESID 50 (L): CB 41.570 41.570 42.640 -1.070 RESID 50 (L): H 8.530 8.530 8.044 0.486 RESID 51 (E): N 122.940 122.940 120.005 2.935 RESID 51 (E): HA 4.488 4.488 4.613 -0.125 RESID 51 (E): C 175.870 175.870 176.200 -0.330 RESID 51 (E): CA 55.960 55.960 55.282 0.678 RESID 51 (E): CB 31.570 31.570 31.481 0.089 RESID 51 (E): H 8.400 8.400 8.319 0.081 RESID 52 (D): N 120.030 120.030 124.287 -4.257 RESID 52 (D): HA 4.359 4.359 4.363 -0.004 RESID 52 (D): C 177.330 177.330 177.749 -0.419 RESID 52 (D): CA 56.960 56.960 57.598 -0.638 RESID 52 (D): CB 40.850 40.850 40.895 -0.045 RESID 52 (D): H 8.160 8.160 8.752 -0.592 RESID 53 (G): N 106.660 106.660 105.108 1.552 RESID 53 (G): C 174.870 174.870 174.095 0.775 RESID 53 (G): CA 45.170 45.170 44.673 0.497 RESID 53 (G): H 9.390 9.390 8.392 0.998 RESID 54 (R): N 119.050 119.050 121.379 -2.329 RESID 54 (R): HA 4.695 4.695 4.662 0.033 RESID 54 (R): C 175.350 175.350 175.148 0.202 RESID 54 (R): CA 54.390 54.390 55.180 -0.790 RESID 54 (R): CB 32.650 32.650 32.462 0.188 RESID 54 (R): H 7.460 7.460 7.986 -0.526 RESID 55 (T): N 108.400 108.400 114.226 -5.826 RESID 55 (T): HA 5.240 5.240 5.033 0.207 RESID 55 (T): C 176.560 176.560 175.534 1.026 RESID 55 (T): CA 59.690 59.690 60.247 -0.557 RESID 55 (T): CB 72.260 72.260 71.367 0.893 RESID 55 (T): H 8.730 8.730 8.067 0.663 RESID 56 (L): N 117.920 117.920 122.405 -4.485 RESID 56 (L): HA 4.060 4.060 4.106 -0.046 RESID 56 (L): C 180.810 180.810 178.747 2.063 RESID 56 (L): CA 58.710 58.710 58.571 0.140 RESID 56 (L): CB 40.370 40.370 41.413 -1.043 RESID 56 (L): H 8.140 8.140 8.617 -0.477 RESID 57 (S): N 113.330 113.330 114.377 -1.047 RESID 57 (S): HA 4.370 4.370 4.066 0.304 RESID 57 (S): C 178.310 178.310 176.832 1.478 RESID 57 (S): CA 61.080 61.080 61.199 -0.119 RESID 57 (S): CB 62.530 62.530 62.603 -0.073 RESID 57 (S): H 8.470 8.470 7.986 0.484 RESID 58 (D): N 124.190 124.190 121.708 2.482 RESID 58 (D): HA 4.296 4.296 4.424 -0.128 RESID 58 (D): C 177.400 177.400 176.543 0.857 RESID 58 (D): CA 57.180 57.180 55.736 1.444 RESID 58 (D): CB 40.100 40.100 40.834 -0.734 RESID 58 (D): H 7.930 7.930 7.827 0.103 RESID 59 (Y): N 115.510 115.510 115.864 -0.354 RESID 59 (Y): HA 4.670 4.670 4.646 0.024 RESID 59 (Y): C 174.700 174.700 175.283 -0.583 RESID 59 (Y): CA 58.250 58.250 57.335 0.915 RESID 59 (Y): CB 40.070 40.070 37.962 2.108 RESID 59 (Y): H 7.250 7.250 7.221 0.029 RESID 60 (N): N 115.900 115.900 116.563 -0.663 RESID 60 (N): HA 4.355 4.355 4.353 0.002 RESID 60 (N): C 174.340 174.340 174.550 -0.210 RESID 60 (N): CA 54.120 54.120 54.377 -0.257 RESID 60 (N): CB 37.410 37.410 37.436 -0.026 RESID 60 (N): H 8.150 8.150 7.770 0.380 RESID 61 (I): N 118.600 118.600 119.929 -1.329 RESID 61 (I): HA 3.393 3.393 3.572 -0.179 RESID 61 (I): C 174.610 174.610 175.471 -0.861 RESID 61 (I): CA 62.420 62.420 62.353 0.066 RESID 61 (I): CB 36.740 36.740 36.508 0.232 RESID 61 (I): H 7.250 7.250 8.127 -0.877 RESID 62 (Q): N 124.740 124.740 126.520 -1.780 RESID 62 (Q): HA 4.506 4.506 4.492 0.014 RESID 62 (Q): C 175.970 175.970 175.700 0.270 RESID 62 (Q): CA 53.660 53.660 54.705 -1.045 RESID 62 (Q): CB 31.650 31.650 30.695 0.955 RESID 62 (Q): H 7.610 7.610 7.664 -0.054 RESID 63 (K): N 120.300 120.300 118.779 1.521 RESID 63 (K): HA 4.001 4.001 3.912 0.089 RESID 63 (K): C 175.810 175.810 177.484 -1.674 RESID 63 (K): CA 57.790 57.790 57.749 0.041 RESID 63 (K): CB 32.650 32.650 32.142 0.508 RESID 63 (K): H 8.490 8.490 8.325 0.165 RESID 64 (E): N 113.950 113.950 118.232 -4.282 RESID 64 (E): HA 3.465 3.465 3.552 -0.087 RESID 64 (E): C 175.250 175.250 175.569 -0.319 RESID 64 (E): CA 57.890 57.890 57.266 0.624 RESID 64 (E): CB 25.900 25.900 28.110 -2.210 RESID 64 (E): H 9.280 9.280 8.451 0.829 RESID 65 (S): N 114.730 114.730 114.470 0.260 RESID 65 (S): HA 4.640 4.640 4.640 -0.000 RESID 65 (S): C 172.160 172.160 174.124 -1.964 RESID 65 (S): CA 60.890 60.890 59.260 1.630 RESID 65 (S): CB 64.910 64.910 64.174 0.736 RESID 65 (S): H 7.670 7.670 7.471 0.199 RESID 66 (T): N 117.110 117.110 119.079 -1.969 RESID 66 (T): HA 5.270 5.270 5.304 -0.034 RESID 66 (T): C 173.950 173.950 174.024 -0.074 RESID 66 (T): CA 62.340 62.340 62.165 0.175 RESID 66 (T): CB 70.080 70.080 70.154 -0.074 RESID 66 (T): H 8.730 8.730 8.625 0.105 RESID 67 (L): N 127.110 127.110 127.313 -0.203 RESID 67 (L): HA 5.060 5.060 5.088 -0.028 RESID 67 (L): C 175.770 175.770 175.315 0.455 RESID 67 (L): CA 53.900 53.900 53.855 0.045 RESID 67 (L): CB 44.260 44.260 44.579 -0.319 RESID 67 (L): H 9.410 9.410 8.862 0.548 RESID 68 (H): N 118.380 118.380 122.397 -4.017 RESID 68 (H): HA 5.240 5.240 5.138 0.102 RESID 68 (H): C 173.150 173.150 174.370 -1.220 RESID 68 (H): CA 55.000 55.000 54.878 0.122 RESID 68 (H): CB 30.530 30.530 31.268 -0.738 RESID 68 (H): H 9.230 9.230 8.840 0.390 RESID 69 (L): N 124.460 124.460 129.634 -5.174 RESID 69 (L): HA 5.190 5.190 5.008 0.182 RESID 69 (L): C 175.270 175.270 174.992 0.278 RESID 69 (L): CA 53.890 53.890 54.273 -0.383 RESID 69 (L): CB 44.380 44.380 43.643 0.737 RESID 69 (L): H 8.340 8.340 8.402 -0.062 RESID 70 (V): N 126.940 126.940 126.169 0.771 RESID 70 (V): HA 4.350 4.350 4.398 -0.048 RESID 70 (V): C 174.000 174.000 174.625 -0.625 RESID 70 (V): CA 60.800 60.800 60.686 0.114 RESID 70 (V): CB 34.910 34.910 35.214 -0.304 RESID 70 (V): H 9.200 9.200 8.967 0.233 RESID 71 (L): N 123.130 123.130 122.636 0.494 RESID 71 (L): HA 5.060 5.060 5.064 -0.004 RESID 71 (L): C 177.830 177.830 176.775 1.055 RESID 71 (L): CA 53.940 53.940 52.895 1.045 RESID 71 (L): CB 42.850 42.850 44.063 -1.213 RESID 71 (L): H 8.120 8.120 8.225 -0.105 RESID 72 (R): N 123.490 123.490 122.879 0.611 RESID 72 (R): HA 4.301 4.301 4.282 0.019 RESID 72 (R): C 175.350 175.350 176.043 -0.693 RESID 72 (R): CA 55.610 55.610 56.378 -0.768 RESID 72 (R): CB 31.350 31.350 29.633 1.717 RESID 72 (R): H 8.580 8.580 8.213 0.367 N HA C CA CB H RESID 3 (I): -3.232 -0.152 -1.367 0.254 1.136 -0.418 RESID 4 (F): -3.561 0.297 0.217 -0.183 0.958 -0.166 RESID 5 (V): -3.518 -0.209 -0.504 -0.134 1.619 0.657 RESID 6 (K): -1.103 0.383 0.299 -0.429 1.566 0.516 RESID 7 (T): -1.757 0.722 0.888 -0.486 0.967 0.651 RESID 8 (L): 2.279 -0.171 1.038 0.922 -0.131 0.493 RESID 9 (T): -4.420 -0.005 0.187 -0.280 -0.272 0.137 RESID 10 (G): -1.875 ----- 0.299 0.645 ----- -0.819 RESID 11 (K): 1.342 -0.414 0.659 1.406 -1.664 -0.386 RESID 12 (T): 2.233 0.396 0.046 0.185 0.348 0.292 RESID 13 (I): 2.761 -0.121 0.726 0.202 0.046 0.625 RESID 14 (T): 3.935 -0.360 -0.241 1.390 -1.012 0.437 RESID 15 (L): -1.287 0.071 -0.798 -0.936 1.096 0.055 RESID 16 (E): -0.967 0.111 0.065 -0.661 -0.754 -0.595 RESID 17 (V): -2.674 -0.007 -0.704 -0.404 1.865 0.322 RESID 18 (E): -0.309 0.219 0.971 -0.296 0.030 -0.207 RESID 19 (P): ----- -0.208 -3.005 -0.068 -0.104 ----- RESID 20 (S): -7.534 0.173 0.092 -2.462 0.399 -1.069 RESID 21 (D): 2.047 -0.117 0.702 1.120 -0.847 0.490 RESID 22 (T): -1.788 0.465 0.684 -1.840 1.010 -0.301 RESID 23 (I): -2.304 -0.001 1.355 -0.980 -2.297 0.155 RESID 24 (E): 1.209 0.020 0.095 0.344 -1.162 1.650 RESID 25 (N): 3.039 -0.043 0.409 0.341 -0.249 0.298 RESID 26 (V): 0.760 -0.097 0.373 0.710 -0.575 -0.175 RESID 27 (K): 0.300 0.345 1.514 0.152 1.505 0.837 RESID 28 (A): 0.175 0.141 1.357 0.046 -0.614 0.258 RESID 29 (K): 0.939 0.216 1.111 0.540 1.373 0.433 RESID 30 (I): 1.540 -0.092 0.681 0.605 -0.815 0.028 RESID 31 (Q): 3.814 -0.210 0.490 1.060 -0.799 0.663 RESID 32 (D): -1.284 -0.026 -0.677 0.303 -0.225 -0.159 RESID 33 (K): -2.883 0.071 0.336 0.635 0.765 -0.342 RESID 34 (E): -0.522 0.118 1.124 -1.089 0.297 0.756 RESID 35 (G): 0.871 ----- -0.900 0.853 ----- 0.579 RESID 36 (I): -0.962 0.208 -0.601 0.050 4.092 -1.467 RESID 37 (P): ----- -0.145 0.767 0.220 0.226 ----- RESID 38 (P): ----- -0.054 -0.308 0.687 0.963 ----- RESID 39 (D): -3.719 0.032 -0.771 -1.308 -1.058 -0.056 RESID 40 (Q): -1.522 0.389 -0.769 -2.095 0.946 0.046 RESID 41 (Q): -0.963 -0.243 0.912 0.210 1.971 0.126 RESID 42 (R): 0.142 -0.193 -0.504 1.427 -0.696 0.356 RESID 43 (L): -1.531 ----- -0.363 -1.353 2.412 0.086 RESID 44 (I): 0.284 0.351 1.758 -1.314 0.045 0.932 RESID 45 (F): -2.592 0.038 0.053 0.216 1.137 0.541 RESID 46 (A): 2.151 0.063 -0.354 0.038 0.306 -0.100 RESID 47 (G): -1.725 ----- -0.593 0.432 ----- -0.234 RESID 48 (K): -0.610 0.140 -0.762 -0.511 0.914 0.292 RESID 49 (Q): -4.820 0.047 0.258 -0.162 -0.173 -0.114 RESID 50 (L): -2.500 -0.227 0.269 -0.639 -1.070 0.486 RESID 51 (E): 2.935 -0.125 -0.330 0.678 0.089 0.081 RESID 52 (D): -4.257 -0.004 -0.419 -0.638 -0.045 -0.592 RESID 53 (G): 1.552 ----- 0.775 0.497 ----- 0.998 RESID 54 (R): -2.329 0.033 0.202 -0.790 0.188 -0.526 RESID 55 (T): -5.826 0.207 1.026 -0.557 0.893 0.663 RESID 56 (L): -4.485 -0.046 2.063 0.140 -1.043 -0.477 RESID 57 (S): -1.047 0.304 1.478 -0.119 -0.073 0.484 RESID 58 (D): 2.482 -0.128 0.857 1.444 -0.734 0.103 RESID 59 (Y): -0.354 0.024 -0.583 0.915 2.108 0.029 RESID 60 (N): -0.663 0.002 -0.210 -0.257 -0.026 0.380 RESID 61 (I): -1.329 -0.179 -0.861 0.066 0.232 -0.877 RESID 62 (Q): -1.780 0.014 0.270 -1.045 0.955 -0.054 RESID 63 (K): 1.521 0.089 -1.674 0.041 0.508 0.165 RESID 64 (E): -4.282 -0.087 -0.319 0.624 -2.210 0.829 RESID 65 (S): 0.260 -0.000 -1.964 1.630 0.736 0.199 RESID 66 (T): -1.969 -0.034 -0.074 0.175 -0.074 0.105 RESID 67 (L): -0.203 -0.028 0.455 0.045 -0.319 0.548 RESID 68 (H): -4.017 0.102 -1.220 0.122 -0.738 0.390 RESID 69 (L): -5.174 0.182 0.278 -0.383 0.737 -0.062 RESID 70 (V): 0.771 -0.048 -0.625 0.114 -0.304 0.233 RESID 71 (L): 0.494 -0.004 1.055 1.045 -1.213 -0.105 RESID 72 (R): 0.611 0.019 -0.693 -0.768 1.717 0.367 DATA CS_STAT_INFO N RMS: 2.583 ppm Count: 68 Average Difference: 0.853 +/- 2.456 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 74 Average Difference: -0.055 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.899 ppm Count: 71 Average Difference: -0.095 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 0.826 ppm Count: 71 Average Difference: -0.009 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 67 Average Difference: -0.222 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 68 Average Difference: -0.147 +/- 0.517 ppm ############################################################################ For conformer 83: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 125.666 -2.446 RESID 2 (Q): HA 5.249 5.249 4.817 0.432 RESID 2 (Q): C 175.920 175.920 175.401 0.519 RESID 2 (Q): CA 55.080 55.080 56.510 -1.430 RESID 2 (Q): CB 30.760 30.760 29.195 1.565 RESID 2 (Q): H 8.900 8.900 8.540 0.360 RESID 3 (I): N 115.340 115.340 118.981 -3.641 RESID 3 (I): HA 4.213 4.213 4.378 -0.165 RESID 3 (I): C 172.450 172.450 173.614 -1.164 RESID 3 (I): CA 59.570 59.570 59.193 0.377 RESID 3 (I): CB 42.210 42.210 41.582 0.628 RESID 3 (I): H 8.320 8.320 8.431 -0.111 RESID 4 (F): N 118.110 118.110 120.652 -2.542 RESID 4 (F): HA 5.630 5.630 5.237 0.393 RESID 4 (F): C 175.320 175.320 175.249 0.071 RESID 4 (F): CA 55.210 55.210 55.345 -0.135 RESID 4 (F): CB 41.480 41.480 41.460 0.020 RESID 4 (F): H 8.610 8.610 8.735 -0.125 RESID 5 (V): N 121.000 121.000 123.244 -2.244 RESID 5 (V): HA 4.725 4.725 4.844 -0.119 RESID 5 (V): C 174.870 174.870 175.335 -0.465 RESID 5 (V): CA 60.620 60.620 61.480 -0.860 RESID 5 (V): CB 34.230 34.230 33.198 1.032 RESID 5 (V): H 9.300 9.300 8.734 0.566 RESID 6 (K): N 127.520 127.520 128.627 -1.107 RESID 6 (K): HA 5.367 5.367 5.205 0.162 RESID 6 (K): C 177.140 177.140 176.384 0.756 RESID 6 (K): CA 54.520 54.520 55.222 -0.702 RESID 6 (K): CB 35.050 35.050 35.264 -0.214 RESID 6 (K): H 8.820 8.820 9.000 -0.180 RESID 7 (T): N 115.400 115.400 114.391 1.009 RESID 7 (T): HA 4.970 4.970 4.673 0.297 RESID 7 (T): C 176.910 176.910 175.345 1.565 RESID 7 (T): CA 60.470 60.470 59.586 0.884 RESID 7 (T): CB 70.630 70.630 70.868 -0.238 RESID 7 (T): H 8.730 8.730 8.159 0.571 RESID 8 (L): N 121.330 121.330 120.343 0.987 RESID 8 (L): HA 4.310 4.310 4.545 -0.235 RESID 8 (L): C 178.800 178.800 178.578 0.222 RESID 8 (L): CA 57.580 57.580 56.937 0.643 RESID 8 (L): CB 41.970 41.970 41.711 0.259 RESID 8 (L): H 9.100 9.100 8.649 0.451 RESID 9 (T): N 105.590 105.590 111.993 -6.403 RESID 9 (T): HA 4.428 4.428 4.400 0.028 RESID 9 (T): C 175.520 175.520 175.332 0.188 RESID 9 (T): CA 61.400 61.400 61.203 0.198 RESID 9 (T): CB 69.140 69.140 67.008 2.132 RESID 9 (T): H 7.630 7.630 7.857 -0.227 RESID 10 (G): N 108.890 108.890 111.405 -2.515 RESID 10 (G): C 174.070 174.070 173.711 0.359 RESID 10 (G): CA 45.460 45.460 45.129 0.331 RESID 10 (G): H 7.810 7.810 8.114 -0.304 RESID 11 (K): N 121.600 121.600 121.033 0.567 RESID 11 (K): HA 4.361 4.361 4.736 -0.375 RESID 11 (K): C 175.940 175.940 175.515 0.425 RESID 11 (K): CA 56.280 56.280 54.803 1.477 RESID 11 (K): CB 33.200 33.200 33.998 -0.798 RESID 11 (K): H 7.280 7.280 7.840 -0.560 RESID 12 (T): N 120.440 120.440 119.408 1.032 RESID 12 (T): HA 5.046 5.046 5.133 -0.087 RESID 12 (T): C 174.320 174.320 174.417 -0.097 RESID 12 (T): CA 62.390 62.390 61.594 0.796 RESID 12 (T): CB 69.910 69.910 70.097 -0.186 RESID 12 (T): H 8.650 8.650 8.284 0.366 RESID 13 (I): N 127.110 127.110 124.408 2.702 RESID 13 (I): HA 4.544 4.544 4.571 -0.027 RESID 13 (I): C 175.220 175.220 175.338 -0.118 RESID 13 (I): CA 59.980 59.980 59.932 0.048 RESID 13 (I): CB 40.950 40.950 40.993 -0.043 RESID 13 (I): H 9.450 9.450 9.029 0.421 RESID 14 (T): N 121.520 121.520 121.326 0.194 RESID 14 (T): HA 4.964 4.964 5.068 -0.104 RESID 14 (T): C 173.790 173.790 173.896 -0.106 RESID 14 (T): CA 61.940 61.940 61.673 0.267 RESID 14 (T): CB 69.650 69.650 70.311 -0.661 RESID 14 (T): H 8.710 8.710 8.360 0.350 RESID 15 (L): N 124.800 124.800 127.033 -2.233 RESID 15 (L): HA 4.780 4.780 4.663 0.117 RESID 15 (L): C 174.670 174.670 174.624 0.046 RESID 15 (L): CA 52.830 52.830 54.247 -1.417 RESID 15 (L): CB 47.070 47.070 46.110 0.960 RESID 15 (L): H 8.710 8.710 8.513 0.197 RESID 16 (E): N 122.160 122.160 122.883 -0.723 RESID 16 (E): HA 4.917 4.917 4.492 0.425 RESID 16 (E): C 175.860 175.860 175.556 0.304 RESID 16 (E): CA 54.820 54.820 55.341 -0.521 RESID 16 (E): CB 29.450 29.450 30.151 -0.701 RESID 16 (E): H 8.140 8.140 8.697 -0.557 RESID 17 (V): N 117.210 117.210 122.362 -5.152 RESID 17 (V): HA 4.714 4.714 4.490 0.224 RESID 17 (V): C 174.160 174.160 174.871 -0.711 RESID 17 (V): CA 58.430 58.430 59.242 -0.812 RESID 17 (V): CB 36.400 36.400 34.896 1.504 RESID 17 (V): H 8.900 8.900 7.975 0.925 RESID 18 (E): N 118.990 118.990 117.484 1.506 RESID 18 (E): HA 5.079 5.079 4.767 0.312 RESID 18 (E): C 176.160 176.160 175.176 0.984 RESID 18 (E): CA 52.720 52.720 53.425 -0.705 RESID 18 (E): CB 30.310 30.310 30.760 -0.450 RESID 18 (E): H 8.640 8.640 8.322 0.318 RESID 19 (P): HA 4.141 4.141 4.260 -0.119 RESID 19 (P): C 175.310 175.310 177.984 -2.674 RESID 19 (P): CA 65.470 65.470 65.866 -0.396 RESID 19 (P): CB 31.950 31.950 32.040 -0.090 RESID 20 (S): N 103.400 103.400 109.211 -5.811 RESID 20 (S): HA 4.370 4.370 4.171 0.199 RESID 20 (S): C 174.660 174.660 174.513 0.147 RESID 20 (S): CA 57.400 57.400 58.889 -1.489 RESID 20 (S): CB 63.370 63.370 62.741 0.629 RESID 20 (S): H 7.040 7.040 8.291 -1.251 RESID 21 (D): N 123.480 123.480 123.559 -0.079 RESID 21 (D): HA 4.695 4.695 4.598 0.097 RESID 21 (D): C 176.360 176.360 175.825 0.535 RESID 21 (D): CA 55.700 55.700 55.217 0.483 RESID 21 (D): CB 40.800 40.800 42.033 -1.233 RESID 21 (D): H 8.030 8.030 7.766 0.264 RESID 22 (T): N 108.800 108.800 113.977 -5.177 RESID 22 (T): HA 4.920 4.920 4.841 0.079 RESID 22 (T): C 176.750 176.750 175.449 1.301 RESID 22 (T): CA 59.690 59.690 60.857 -1.167 RESID 22 (T): CB 71.200 71.200 70.968 0.232 RESID 22 (T): H 7.900 7.900 8.163 -0.263 RESID 23 (I): N 121.190 121.190 121.934 -0.744 RESID 23 (I): HA 3.657 3.657 3.942 -0.285 RESID 23 (I): C 179.040 179.040 177.912 1.128 RESID 23 (I): CA 62.260 62.260 61.315 0.945 RESID 23 (I): CB 34.350 34.350 36.436 -2.086 RESID 23 (I): H 8.560 8.560 9.009 -0.449 RESID 24 (E): N 120.830 120.830 120.454 0.376 RESID 24 (E): HA 3.917 3.917 3.891 0.026 RESID 24 (E): C 178.640 178.640 178.678 -0.038 RESID 24 (E): CA 60.220 60.220 59.943 0.277 RESID 24 (E): CB 28.280 28.280 29.385 -1.105 RESID 24 (E): H 9.760 9.760 8.726 1.034 RESID 25 (N): N 120.570 120.570 117.253 3.317 RESID 25 (N): HA 4.525 4.525 4.620 -0.095 RESID 25 (N): C 178.380 178.380 177.912 0.468 RESID 25 (N): CA 56.060 56.060 55.677 0.383 RESID 25 (N): CB 38.450 38.450 38.215 0.235 RESID 25 (N): H 7.920 7.920 7.754 0.166 RESID 26 (V): N 121.710 121.710 119.915 1.795 RESID 26 (V): HA 3.397 3.397 3.523 -0.126 RESID 26 (V): C 177.950 177.950 177.850 0.100 RESID 26 (V): CA 67.660 67.660 66.461 1.199 RESID 26 (V): CB 30.840 30.840 30.962 -0.122 RESID 26 (V): H 8.070 8.070 7.658 0.412 RESID 27 (K): N 118.860 118.860 119.798 -0.938 RESID 27 (K): HA 4.580 4.580 4.176 0.404 RESID 27 (K): C 180.550 180.550 179.024 1.526 RESID 27 (K): CA 59.250 59.250 59.283 -0.033 RESID 27 (K): CB 33.730 33.730 31.982 1.748 RESID 27 (K): H 8.560 8.560 7.474 1.086 RESID 28 (A): N 123.440 123.440 122.249 1.191 RESID 28 (A): HA 4.160 4.160 4.047 0.113 RESID 28 (A): C 180.300 180.300 179.039 1.261 RESID 28 (A): CA 55.370 55.370 55.147 0.223 RESID 28 (A): CB 17.710 17.710 18.386 -0.676 RESID 28 (A): H 8.060 8.060 8.273 -0.213 RESID 29 (K): N 119.940 119.940 119.640 0.300 RESID 29 (K): HA 4.207 4.207 3.983 0.224 RESID 29 (K): C 180.320 180.320 179.157 1.163 RESID 29 (K): CA 59.650 59.650 59.437 0.213 RESID 29 (K): CB 33.290 33.290 32.165 1.125 RESID 29 (K): H 7.850 7.850 7.429 0.421 RESID 30 (I): N 121.080 121.080 119.717 1.363 RESID 30 (I): HA 3.507 3.507 3.636 -0.129 RESID 30 (I): C 178.310 178.310 177.517 0.793 RESID 30 (I): CA 66.150 66.150 65.377 0.773 RESID 30 (I): CB 36.800 36.800 36.887 -0.087 RESID 30 (I): H 8.280 8.280 8.323 -0.043 RESID 31 (Q): N 123.490 123.490 120.463 3.027 RESID 31 (Q): HA 3.829 3.829 3.904 -0.075 RESID 31 (Q): C 178.890 178.890 178.534 0.356 RESID 31 (Q): CA 60.000 60.000 59.499 0.501 RESID 31 (Q): CB 27.720 27.720 28.344 -0.624 RESID 31 (Q): H 8.580 8.580 8.061 0.519 RESID 32 (D): N 119.360 119.360 119.767 -0.407 RESID 32 (D): HA 4.354 4.354 4.389 -0.035 RESID 32 (D): C 177.250 177.250 177.906 -0.656 RESID 32 (D): CA 57.190 57.190 56.671 0.519 RESID 32 (D): CB 40.580 40.580 40.562 0.018 RESID 32 (D): H 8.010 8.010 8.344 -0.334 RESID 33 (K): N 115.130 115.130 118.281 -3.151 RESID 33 (K): HA 4.337 4.337 4.306 0.031 RESID 33 (K): C 177.870 177.870 178.463 -0.593 RESID 33 (K): CA 58.050 58.050 57.598 0.452 RESID 33 (K): CB 34.170 34.170 33.008 1.162 RESID 33 (K): H 7.430 7.430 7.686 -0.256 RESID 34 (E): N 113.870 113.870 115.083 -1.213 RESID 34 (E): HA 4.625 4.625 4.412 0.213 RESID 34 (E): C 177.840 177.840 177.540 0.300 RESID 34 (E): CA 55.170 55.170 56.308 -1.138 RESID 34 (E): CB 32.660 32.660 31.509 1.151 RESID 34 (E): H 8.740 8.740 8.336 0.404 RESID 35 (G): N 108.650 108.650 107.731 0.919 RESID 35 (G): C 173.960 173.960 174.167 -0.207 RESID 35 (G): CA 46.080 46.080 45.524 0.556 RESID 35 (G): H 8.530 8.530 8.302 0.228 RESID 36 (I): N 119.880 119.880 122.611 -2.731 RESID 36 (I): HA 4.445 4.445 4.458 -0.013 RESID 36 (I): C 173.590 173.590 174.658 -1.068 RESID 36 (I): CA 57.750 57.750 56.736 1.014 RESID 36 (I): CB 40.580 40.580 38.087 2.493 RESID 36 (I): H 6.150 6.150 7.741 -1.591 RESID 37 (P): HA 4.634 4.634 4.665 -0.031 RESID 37 (P): C 176.940 176.940 176.428 0.512 RESID 37 (P): CA 61.660 61.660 61.944 -0.284 RESID 37 (P): CB 31.850 31.850 31.376 0.474 RESID 38 (P): HA 4.117 4.117 4.188 -0.071 RESID 38 (P): C 178.320 178.320 178.320 0.000 RESID 38 (P): CA 66.260 66.260 65.451 0.809 RESID 38 (P): CB 32.890 32.890 31.664 1.226 RESID 39 (D): N 113.380 113.380 117.222 -3.842 RESID 39 (D): HA 4.430 4.430 4.222 0.208 RESID 39 (D): C 177.090 177.090 177.436 -0.346 RESID 39 (D): CA 55.640 55.640 57.338 -1.698 RESID 39 (D): CB 39.540 39.540 40.325 -0.785 RESID 39 (D): H 8.550 8.550 8.677 -0.127 RESID 40 (Q): N 116.780 116.780 116.894 -0.114 RESID 40 (Q): HA 4.464 4.464 4.263 0.201 RESID 40 (Q): C 175.380 175.380 176.386 -1.006 RESID 40 (Q): CA 55.640 55.640 56.451 -0.811 RESID 40 (Q): CB 30.140 30.140 29.280 0.860 RESID 40 (Q): H 7.820 7.820 7.738 0.082 RESID 41 (Q): N 117.720 117.720 119.209 -1.489 RESID 41 (Q): HA 4.244 4.244 4.439 -0.195 RESID 41 (Q): C 176.300 176.300 174.923 1.377 RESID 41 (Q): CA 56.470 56.470 55.689 0.781 RESID 41 (Q): CB 31.650 31.650 29.766 1.884 RESID 41 (Q): H 7.480 7.480 7.475 0.005 RESID 42 (R): N 122.680 122.680 123.809 -1.129 RESID 42 (R): HA 4.500 4.500 4.588 -0.088 RESID 42 (R): C 174.050 174.050 175.028 -0.978 RESID 42 (R): CA 55.050 55.050 55.129 -0.079 RESID 42 (R): CB 31.750 31.750 32.032 -0.282 RESID 42 (R): H 8.530 8.530 8.529 0.001 RESID 43 (L): N 124.040 124.040 125.219 -1.179 RESID 43 (L): C 175.290 175.290 175.493 -0.203 RESID 43 (L): CA 52.980 52.980 54.310 -1.330 RESID 43 (L): CB 45.790 45.790 43.522 2.268 RESID 43 (L): H 8.820 8.820 8.686 0.134 RESID 44 (I): N 121.920 121.920 119.952 1.968 RESID 44 (I): HA 4.992 4.992 4.814 0.178 RESID 44 (I): C 176.060 176.060 174.575 1.485 RESID 44 (I): CA 58.980 58.980 60.113 -1.133 RESID 44 (I): CB 41.420 41.420 41.122 0.298 RESID 44 (I): H 9.030 9.030 7.954 1.076 RESID 45 (F): N 125.390 125.390 127.225 -1.835 RESID 45 (F): HA 5.045 5.045 4.933 0.112 RESID 45 (F): C 174.470 174.470 174.088 0.382 RESID 45 (F): CA 57.020 57.020 57.623 -0.603 RESID 45 (F): CB 43.760 43.760 42.958 0.802 RESID 45 (F): H 8.830 8.830 8.902 -0.072 RESID 46 (A): N 132.200 132.200 130.159 2.041 RESID 46 (A): HA 3.690 3.690 3.666 0.024 RESID 46 (A): C 177.290 177.290 177.876 -0.586 RESID 46 (A): CA 52.540 52.540 52.555 -0.015 RESID 46 (A): CB 16.570 16.570 16.594 -0.024 RESID 46 (A): H 8.810 8.810 8.774 0.036 RESID 47 (G): N 102.340 102.340 103.930 -1.590 RESID 47 (G): C 173.810 173.810 174.277 -0.467 RESID 47 (G): CA 45.350 45.350 45.147 0.203 RESID 47 (G): H 8.130 8.130 8.441 -0.311 RESID 48 (K): N 121.570 121.570 121.959 -0.389 RESID 48 (K): HA 4.622 4.622 4.561 0.061 RESID 48 (K): C 174.700 174.700 175.153 -0.453 RESID 48 (K): CA 54.550 54.550 54.153 0.397 RESID 48 (K): CB 34.530 34.530 33.872 0.658 RESID 48 (K): H 7.980 7.980 7.679 0.301 RESID 49 (Q): N 122.410 122.410 127.320 -4.910 RESID 49 (Q): HA 4.560 4.560 4.704 -0.144 RESID 49 (Q): C 175.670 175.670 175.482 0.188 RESID 49 (Q): CA 55.740 55.740 56.044 -0.304 RESID 49 (Q): CB 29.000 29.000 29.369 -0.369 RESID 49 (Q): H 8.600 8.600 8.721 -0.121 RESID 50 (L): N 125.520 125.520 127.576 -2.056 RESID 50 (L): HA 4.090 4.090 4.210 -0.120 RESID 50 (L): C 176.660 176.660 176.630 0.030 RESID 50 (L): CA 54.240 54.240 54.349 -0.108 RESID 50 (L): CB 41.570 41.570 42.355 -0.785 RESID 50 (L): H 8.530 8.530 7.864 0.666 RESID 51 (E): N 122.940 122.940 117.569 5.371 RESID 51 (E): HA 4.488 4.488 4.530 -0.042 RESID 51 (E): C 175.870 175.870 175.800 0.070 RESID 51 (E): CA 55.960 55.960 55.941 0.019 RESID 51 (E): CB 31.570 31.570 31.721 -0.151 RESID 51 (E): H 8.400 8.400 8.346 0.054 RESID 52 (D): N 120.030 120.030 125.156 -5.126 RESID 52 (D): HA 4.359 4.359 4.481 -0.122 RESID 52 (D): C 177.330 177.330 177.957 -0.627 RESID 52 (D): CA 56.960 56.960 57.200 -0.240 RESID 52 (D): CB 40.850 40.850 40.975 -0.125 RESID 52 (D): H 8.160 8.160 8.828 -0.668 RESID 53 (G): N 106.660 106.660 106.089 0.571 RESID 53 (G): C 174.870 174.870 174.687 0.183 RESID 53 (G): CA 45.170 45.170 44.916 0.254 RESID 53 (G): H 9.390 9.390 8.305 1.085 RESID 54 (R): N 119.050 119.050 121.825 -2.775 RESID 54 (R): HA 4.695 4.695 4.518 0.177 RESID 54 (R): C 175.350 175.350 175.710 -0.360 RESID 54 (R): CA 54.390 54.390 55.459 -1.069 RESID 54 (R): CB 32.650 32.650 31.398 1.252 RESID 54 (R): H 7.460 7.460 7.790 -0.330 RESID 55 (T): N 108.400 108.400 113.267 -4.867 RESID 55 (T): HA 5.240 5.240 5.048 0.192 RESID 55 (T): C 176.560 176.560 175.571 0.989 RESID 55 (T): CA 59.690 59.690 60.285 -0.595 RESID 55 (T): CB 72.260 72.260 71.212 1.048 RESID 55 (T): H 8.730 8.730 8.062 0.668 RESID 56 (L): N 117.920 117.920 121.121 -3.201 RESID 56 (L): HA 4.060 4.060 4.090 -0.030 RESID 56 (L): C 180.810 180.810 178.845 1.965 RESID 56 (L): CA 58.710 58.710 57.623 1.087 RESID 56 (L): CB 40.370 40.370 41.621 -1.251 RESID 56 (L): H 8.140 8.140 8.781 -0.641 RESID 57 (S): N 113.330 113.330 115.242 -1.912 RESID 57 (S): HA 4.370 4.370 4.077 0.293 RESID 57 (S): C 178.310 178.310 177.002 1.308 RESID 57 (S): CA 61.080 61.080 61.453 -0.373 RESID 57 (S): CB 62.530 62.530 62.206 0.324 RESID 57 (S): H 8.470 8.470 7.950 0.520 RESID 58 (D): N 124.190 124.190 122.891 1.299 RESID 58 (D): HA 4.296 4.296 4.223 0.073 RESID 58 (D): C 177.400 177.400 176.822 0.578 RESID 58 (D): CA 57.180 57.180 56.416 0.763 RESID 58 (D): CB 40.100 40.100 40.549 -0.449 RESID 58 (D): H 7.930 7.930 7.874 0.056 RESID 59 (Y): N 115.510 115.510 114.391 1.119 RESID 59 (Y): HA 4.670 4.670 4.760 -0.090 RESID 59 (Y): C 174.700 174.700 174.816 -0.116 RESID 59 (Y): CA 58.250 58.250 57.303 0.947 RESID 59 (Y): CB 40.070 40.070 38.665 1.405 RESID 59 (Y): H 7.250 7.250 7.236 0.014 RESID 60 (N): N 115.900 115.900 116.300 -0.400 RESID 60 (N): HA 4.355 4.355 4.352 0.003 RESID 60 (N): C 174.340 174.340 174.504 -0.164 RESID 60 (N): CA 54.120 54.120 54.379 -0.259 RESID 60 (N): CB 37.410 37.410 37.820 -0.410 RESID 60 (N): H 8.150 8.150 7.644 0.506 RESID 61 (I): N 118.600 118.600 119.235 -0.635 RESID 61 (I): HA 3.393 3.393 3.614 -0.221 RESID 61 (I): C 174.610 174.610 175.331 -0.721 RESID 61 (I): CA 62.420 62.420 62.458 -0.038 RESID 61 (I): CB 36.740 36.740 37.208 -0.467 RESID 61 (I): H 7.250 7.250 7.691 -0.441 RESID 62 (Q): N 124.740 124.740 125.130 -0.390 RESID 62 (Q): HA 4.506 4.506 4.715 -0.209 RESID 62 (Q): C 175.970 175.970 175.214 0.756 RESID 62 (Q): CA 53.660 53.660 53.887 -0.227 RESID 62 (Q): CB 31.650 31.650 33.947 -2.297 RESID 62 (Q): H 7.610 7.610 7.996 -0.386 RESID 63 (K): N 120.300 120.300 121.983 -1.683 RESID 63 (K): HA 4.001 4.001 4.008 -0.007 RESID 63 (K): C 175.810 175.810 176.848 -1.038 RESID 63 (K): CA 57.790 57.790 57.410 0.380 RESID 63 (K): CB 32.650 32.650 31.689 0.961 RESID 63 (K): H 8.490 8.490 8.688 -0.198 RESID 64 (E): N 113.950 113.950 119.845 -5.895 RESID 64 (E): HA 3.465 3.465 3.407 0.058 RESID 64 (E): C 175.250 175.250 176.317 -1.067 RESID 64 (E): CA 57.890 57.890 57.380 0.510 RESID 64 (E): CB 25.900 25.900 28.160 -2.260 RESID 64 (E): H 9.280 9.280 8.572 0.708 RESID 65 (S): N 114.730 114.730 115.199 -0.469 RESID 65 (S): HA 4.640 4.640 4.444 0.196 RESID 65 (S): C 172.160 172.160 174.002 -1.842 RESID 65 (S): CA 60.890 60.890 60.580 0.310 RESID 65 (S): CB 64.910 64.910 63.996 0.914 RESID 65 (S): H 7.670 7.670 7.691 -0.021 RESID 66 (T): N 117.110 117.110 118.166 -1.056 RESID 66 (T): HA 5.270 5.270 5.244 0.026 RESID 66 (T): C 173.950 173.950 174.004 -0.054 RESID 66 (T): CA 62.340 62.340 62.085 0.255 RESID 66 (T): CB 70.080 70.080 70.563 -0.483 RESID 66 (T): H 8.730 8.730 8.567 0.163 RESID 67 (L): N 127.110 127.110 127.126 -0.016 RESID 67 (L): HA 5.060 5.060 5.051 0.009 RESID 67 (L): C 175.770 175.770 175.269 0.501 RESID 67 (L): CA 53.900 53.900 54.141 -0.241 RESID 67 (L): CB 44.260 44.260 44.334 -0.074 RESID 67 (L): H 9.410 9.410 8.849 0.561 RESID 68 (H): N 118.380 118.380 122.435 -4.055 RESID 68 (H): HA 5.240 5.240 5.223 0.017 RESID 68 (H): C 173.150 173.150 174.810 -1.660 RESID 68 (H): CA 55.000 55.000 54.153 0.848 RESID 68 (H): CB 30.530 30.530 30.148 0.382 RESID 68 (H): H 9.230 9.230 8.493 0.737 RESID 69 (L): N 124.460 124.460 129.388 -4.928 RESID 69 (L): HA 5.190 5.190 4.850 0.340 RESID 69 (L): C 175.270 175.270 174.612 0.658 RESID 69 (L): CA 53.890 53.890 54.832 -0.942 RESID 69 (L): CB 44.380 44.380 43.199 1.181 RESID 69 (L): H 8.340 8.340 7.651 0.689 RESID 70 (V): N 126.940 126.940 126.972 -0.032 RESID 70 (V): HA 4.350 4.350 4.275 0.075 RESID 70 (V): C 174.000 174.000 174.817 -0.817 RESID 70 (V): CA 60.800 60.800 60.857 -0.057 RESID 70 (V): CB 34.910 34.910 33.902 1.008 RESID 70 (V): H 9.200 9.200 8.925 0.275 RESID 71 (L): N 123.130 123.130 126.932 -3.802 RESID 71 (L): HA 5.060 5.060 4.755 0.305 RESID 71 (L): C 177.830 177.830 177.646 0.184 RESID 71 (L): CA 53.940 53.940 54.376 -0.436 RESID 71 (L): CB 42.850 42.850 42.808 0.042 RESID 71 (L): H 8.120 8.120 8.457 -0.337 RESID 72 (R): N 123.490 123.490 124.348 -0.858 RESID 72 (R): HA 4.301 4.301 4.198 0.103 RESID 72 (R): C 175.350 175.350 175.117 0.233 RESID 72 (R): CA 55.610 55.610 56.590 -0.980 RESID 72 (R): CB 31.350 31.350 30.860 0.490 RESID 72 (R): H 8.580 8.580 8.086 0.494 N HA C CA CB H RESID 3 (I): -3.641 -0.165 -1.164 0.377 0.628 -0.111 RESID 4 (F): -2.542 0.393 0.071 -0.135 0.020 -0.125 RESID 5 (V): -2.244 -0.119 -0.465 -0.860 1.032 0.566 RESID 6 (K): -1.107 0.162 0.756 -0.702 -0.214 -0.180 RESID 7 (T): 1.009 0.297 1.565 0.884 -0.238 0.571 RESID 8 (L): 0.987 -0.235 0.222 0.643 0.259 0.451 RESID 9 (T): -6.403 0.028 0.188 0.198 2.132 -0.227 RESID 10 (G): -2.515 ----- 0.359 0.331 ----- -0.304 RESID 11 (K): 0.567 -0.375 0.425 1.477 -0.798 -0.560 RESID 12 (T): 1.032 -0.087 -0.097 0.796 -0.186 0.366 RESID 13 (I): 2.702 -0.027 -0.118 0.048 -0.043 0.421 RESID 14 (T): 0.194 -0.104 -0.106 0.267 -0.661 0.350 RESID 15 (L): -2.233 0.117 0.046 -1.417 0.960 0.197 RESID 16 (E): -0.723 0.425 0.304 -0.521 -0.701 -0.557 RESID 17 (V): -5.152 0.224 -0.711 -0.812 1.504 0.925 RESID 18 (E): 1.506 0.312 0.984 -0.705 -0.450 0.318 RESID 19 (P): ----- -0.119 -2.674 -0.396 -0.090 ----- RESID 20 (S): -5.811 0.199 0.147 -1.489 0.629 -1.251 RESID 21 (D): -0.079 0.097 0.535 0.483 -1.233 0.264 RESID 22 (T): -5.177 0.079 1.301 -1.167 0.232 -0.263 RESID 23 (I): -0.744 -0.285 1.128 0.945 -2.086 -0.449 RESID 24 (E): 0.376 0.026 -0.038 0.277 -1.105 1.034 RESID 25 (N): 3.317 -0.095 0.468 0.383 0.235 0.166 RESID 26 (V): 1.795 -0.126 0.100 1.199 -0.122 0.412 RESID 27 (K): -0.938 0.404 1.526 -0.033 1.748 1.086 RESID 28 (A): 1.191 0.113 1.261 0.223 -0.676 -0.213 RESID 29 (K): 0.300 0.224 1.163 0.213 1.125 0.421 RESID 30 (I): 1.363 -0.129 0.793 0.773 -0.087 -0.043 RESID 31 (Q): 3.027 -0.075 0.356 0.501 -0.624 0.519 RESID 32 (D): -0.407 -0.035 -0.656 0.519 0.018 -0.334 RESID 33 (K): -3.151 0.031 -0.593 0.452 1.162 -0.256 RESID 34 (E): -1.213 0.213 0.300 -1.138 1.151 0.404 RESID 35 (G): 0.919 ----- -0.207 0.556 ----- 0.228 RESID 36 (I): -2.731 -0.013 -1.068 1.014 2.493 -1.591 RESID 37 (P): ----- -0.031 0.512 -0.284 0.474 ----- RESID 38 (P): ----- -0.071 0.000 0.809 1.226 ----- RESID 39 (D): -3.842 0.208 -0.346 -1.698 -0.785 -0.127 RESID 40 (Q): -0.114 0.201 -1.006 -0.811 0.860 0.082 RESID 41 (Q): -1.489 -0.195 1.377 0.781 1.884 0.005 RESID 42 (R): -1.129 -0.088 -0.978 -0.079 -0.282 0.001 RESID 43 (L): -1.179 ----- -0.203 -1.330 2.268 0.134 RESID 44 (I): 1.968 0.178 1.485 -1.133 0.298 1.076 RESID 45 (F): -1.835 0.112 0.382 -0.603 0.802 -0.072 RESID 46 (A): 2.041 0.024 -0.586 -0.015 -0.024 0.036 RESID 47 (G): -1.590 ----- -0.467 0.203 ----- -0.311 RESID 48 (K): -0.389 0.061 -0.453 0.397 0.658 0.301 RESID 49 (Q): -4.910 -0.144 0.188 -0.304 -0.369 -0.121 RESID 50 (L): -2.056 -0.120 0.030 -0.108 -0.785 0.666 RESID 51 (E): 5.371 -0.042 0.070 0.019 -0.151 0.054 RESID 52 (D): -5.126 -0.122 -0.627 -0.240 -0.125 -0.668 RESID 53 (G): 0.571 ----- 0.183 0.254 ----- 1.085 RESID 54 (R): -2.775 0.177 -0.360 -1.069 1.252 -0.330 RESID 55 (T): -4.867 0.192 0.989 -0.595 1.048 0.668 RESID 56 (L): -3.201 -0.030 1.965 1.087 -1.251 -0.641 RESID 57 (S): -1.912 0.293 1.308 -0.373 0.324 0.520 RESID 58 (D): 1.299 0.073 0.578 0.763 -0.449 0.056 RESID 59 (Y): 1.119 -0.090 -0.116 0.947 1.405 0.014 RESID 60 (N): -0.400 0.003 -0.164 -0.259 -0.410 0.506 RESID 61 (I): -0.635 -0.221 -0.721 -0.038 -0.467 -0.441 RESID 62 (Q): -0.390 -0.209 0.756 -0.227 -2.297 -0.386 RESID 63 (K): -1.683 -0.007 -1.038 0.380 0.961 -0.198 RESID 64 (E): -5.895 0.058 -1.067 0.510 -2.260 0.708 RESID 65 (S): -0.469 0.196 -1.842 0.310 0.914 -0.021 RESID 66 (T): -1.056 0.026 -0.054 0.255 -0.483 0.163 RESID 67 (L): -0.016 0.009 0.501 -0.241 -0.074 0.561 RESID 68 (H): -4.055 0.017 -1.660 0.848 0.382 0.737 RESID 69 (L): -4.928 0.340 0.658 -0.942 1.181 0.689 RESID 70 (V): -0.032 0.075 -0.817 -0.057 1.008 0.275 RESID 71 (L): -3.802 0.305 0.184 -0.436 0.042 -0.337 RESID 72 (R): -0.858 0.103 0.233 -0.980 0.490 0.494 DATA CS_STAT_INFO N RMS: 2.696 ppm Count: 68 Average Difference: 1.136 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 74 Average Difference: -0.075 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.851 ppm Count: 71 Average Difference: -0.078 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 0.734 ppm Count: 71 Average Difference: 0.035 +/- 0.738 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 67 Average Difference: -0.222 +/- 1.014 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 68 Average Difference: -0.114 +/- 0.515 ppm ############################################################################ For conformer 84: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 118.456 4.764 RESID 2 (Q): HA 5.249 5.249 5.247 0.002 RESID 2 (Q): C 175.920 175.920 174.582 1.338 RESID 2 (Q): CA 55.080 55.080 54.737 0.343 RESID 2 (Q): CB 30.760 30.760 32.431 -1.671 RESID 2 (Q): H 8.900 8.900 8.400 0.500 RESID 3 (I): N 115.340 115.340 115.524 -0.184 RESID 3 (I): HA 4.213 4.213 4.263 -0.050 RESID 3 (I): C 172.450 172.450 173.250 -0.800 RESID 3 (I): CA 59.570 59.570 59.507 0.063 RESID 3 (I): CB 42.210 42.210 41.650 0.560 RESID 3 (I): H 8.320 8.320 8.795 -0.475 RESID 4 (F): N 118.110 118.110 119.373 -1.263 RESID 4 (F): HA 5.630 5.630 5.542 0.088 RESID 4 (F): C 175.320 175.320 175.207 0.113 RESID 4 (F): CA 55.210 55.210 55.345 -0.135 RESID 4 (F): CB 41.480 41.480 42.125 -0.645 RESID 4 (F): H 8.610 8.610 8.707 -0.097 RESID 5 (V): N 121.000 121.000 121.285 -0.285 RESID 5 (V): HA 4.725 4.725 4.793 -0.068 RESID 5 (V): C 174.870 174.870 174.792 0.078 RESID 5 (V): CA 60.620 60.620 61.359 -0.739 RESID 5 (V): CB 34.230 34.230 34.505 -0.275 RESID 5 (V): H 9.300 9.300 9.036 0.264 RESID 6 (K): N 127.520 127.520 129.375 -1.855 RESID 6 (K): HA 5.367 5.367 4.980 0.387 RESID 6 (K): C 177.140 177.140 176.464 0.676 RESID 6 (K): CA 54.520 54.520 54.874 -0.354 RESID 6 (K): CB 35.050 35.050 34.627 0.423 RESID 6 (K): H 8.820 8.820 8.359 0.461 RESID 7 (T): N 115.400 115.400 117.355 -1.955 RESID 7 (T): HA 4.970 4.970 4.309 0.661 RESID 7 (T): C 176.910 176.910 176.341 0.569 RESID 7 (T): CA 60.470 60.470 61.331 -0.861 RESID 7 (T): CB 70.630 70.630 70.001 0.629 RESID 7 (T): H 8.730 8.730 8.483 0.247 RESID 8 (L): N 121.330 121.330 120.902 0.428 RESID 8 (L): HA 4.310 4.310 4.241 0.069 RESID 8 (L): C 178.800 178.800 177.647 1.153 RESID 8 (L): CA 57.580 57.580 57.691 -0.111 RESID 8 (L): CB 41.970 41.970 42.259 -0.289 RESID 8 (L): H 9.100 9.100 8.136 0.964 RESID 9 (T): N 105.590 105.590 106.898 -1.308 RESID 9 (T): HA 4.428 4.428 4.339 0.089 RESID 9 (T): C 175.520 175.520 175.390 0.130 RESID 9 (T): CA 61.400 61.400 61.813 -0.413 RESID 9 (T): CB 69.140 69.140 69.192 -0.052 RESID 9 (T): H 7.630 7.630 7.668 -0.038 RESID 10 (G): N 108.890 108.890 110.950 -2.060 RESID 10 (G): C 174.070 174.070 174.020 0.050 RESID 10 (G): CA 45.460 45.460 44.706 0.754 RESID 10 (G): H 7.810 7.810 7.507 0.303 RESID 11 (K): N 121.600 121.600 123.768 -2.168 RESID 11 (K): HA 4.361 4.361 4.186 0.175 RESID 11 (K): C 175.940 175.940 175.465 0.475 RESID 11 (K): CA 56.280 56.280 56.529 -0.249 RESID 11 (K): CB 33.200 33.200 32.623 0.577 RESID 11 (K): H 7.280 7.280 7.820 -0.540 RESID 12 (T): N 120.440 120.440 122.431 -1.991 RESID 12 (T): HA 5.046 5.046 4.893 0.153 RESID 12 (T): C 174.320 174.320 174.677 -0.357 RESID 12 (T): CA 62.390 62.390 62.296 0.094 RESID 12 (T): CB 69.910 69.910 69.270 0.640 RESID 12 (T): H 8.650 8.650 8.313 0.337 RESID 13 (I): N 127.110 127.110 123.092 4.018 RESID 13 (I): HA 4.544 4.544 4.751 -0.207 RESID 13 (I): C 175.220 175.220 174.100 1.120 RESID 13 (I): CA 59.980 59.980 58.703 1.277 RESID 13 (I): CB 40.950 40.950 41.538 -0.587 RESID 13 (I): H 9.450 9.450 8.842 0.608 RESID 14 (T): N 121.520 121.520 118.743 2.777 RESID 14 (T): HA 4.964 4.964 5.204 -0.240 RESID 14 (T): C 173.790 173.790 173.983 -0.193 RESID 14 (T): CA 61.940 61.940 61.145 0.794 RESID 14 (T): CB 69.650 69.650 70.249 -0.599 RESID 14 (T): H 8.710 8.710 8.366 0.344 RESID 15 (L): N 124.800 124.800 126.273 -1.473 RESID 15 (L): HA 4.780 4.780 4.779 0.001 RESID 15 (L): C 174.670 174.670 175.171 -0.501 RESID 15 (L): CA 52.830 52.830 53.716 -0.886 RESID 15 (L): CB 47.070 47.070 44.196 2.874 RESID 15 (L): H 8.710 8.710 8.869 -0.159 RESID 16 (E): N 122.160 122.160 124.512 -2.352 RESID 16 (E): HA 4.917 4.917 4.780 0.137 RESID 16 (E): C 175.860 175.860 175.544 0.316 RESID 16 (E): CA 54.820 54.820 56.010 -1.190 RESID 16 (E): CB 29.450 29.450 29.972 -0.522 RESID 16 (E): H 8.140 8.140 8.504 -0.364 RESID 17 (V): N 117.210 117.210 119.848 -2.638 RESID 17 (V): HA 4.714 4.714 4.917 -0.203 RESID 17 (V): C 174.160 174.160 174.393 -0.233 RESID 17 (V): CA 58.430 58.430 59.311 -0.881 RESID 17 (V): CB 36.400 36.400 35.108 1.292 RESID 17 (V): H 8.900 8.900 8.275 0.625 RESID 18 (E): N 118.990 118.990 121.095 -2.105 RESID 18 (E): HA 5.079 5.079 4.913 0.166 RESID 18 (E): C 176.160 176.160 175.978 0.182 RESID 18 (E): CA 52.720 52.720 53.062 -0.342 RESID 18 (E): CB 30.310 30.310 30.533 -0.223 RESID 18 (E): H 8.640 8.640 9.255 -0.615 RESID 19 (P): HA 4.141 4.141 4.107 0.034 RESID 19 (P): C 175.310 175.310 178.944 -3.634 RESID 19 (P): CA 65.470 65.470 66.205 -0.735 RESID 19 (P): CB 31.950 31.950 31.836 0.114 RESID 20 (S): N 103.400 103.400 111.791 -8.391 RESID 20 (S): HA 4.370 4.370 4.186 0.184 RESID 20 (S): C 174.660 174.660 175.079 -0.419 RESID 20 (S): CA 57.400 57.400 60.040 -2.640 RESID 20 (S): CB 63.370 63.370 62.957 0.413 RESID 20 (S): H 7.040 7.040 8.184 -1.144 RESID 21 (D): N 123.480 123.480 122.601 0.879 RESID 21 (D): HA 4.695 4.695 4.741 -0.046 RESID 21 (D): C 176.360 176.360 175.632 0.728 RESID 21 (D): CA 55.700 55.700 55.194 0.506 RESID 21 (D): CB 40.800 40.800 41.781 -0.980 RESID 21 (D): H 8.030 8.030 7.725 0.305 RESID 22 (T): N 108.800 108.800 114.290 -5.490 RESID 22 (T): HA 4.920 4.920 5.002 -0.082 RESID 22 (T): C 176.750 176.750 176.388 0.362 RESID 22 (T): CA 59.690 59.690 61.336 -1.646 RESID 22 (T): CB 71.200 71.200 69.893 1.307 RESID 22 (T): H 7.900 7.900 8.303 -0.403 RESID 23 (I): N 121.190 121.190 123.263 -2.073 RESID 23 (I): HA 3.657 3.657 3.668 -0.011 RESID 23 (I): C 179.040 179.040 177.698 1.342 RESID 23 (I): CA 62.260 62.260 63.182 -0.922 RESID 23 (I): CB 34.350 34.350 36.550 -2.200 RESID 23 (I): H 8.560 8.560 9.118 -0.558 RESID 24 (E): N 120.830 120.830 119.726 1.104 RESID 24 (E): HA 3.917 3.917 3.843 0.074 RESID 24 (E): C 178.640 178.640 178.492 0.148 RESID 24 (E): CA 60.220 60.220 59.894 0.326 RESID 24 (E): CB 28.280 28.280 29.459 -1.179 RESID 24 (E): H 9.760 9.760 8.261 1.499 RESID 25 (N): N 120.570 120.570 117.920 2.650 RESID 25 (N): HA 4.525 4.525 4.508 0.017 RESID 25 (N): C 178.380 178.380 177.955 0.425 RESID 25 (N): CA 56.060 56.060 55.849 0.211 RESID 25 (N): CB 38.450 38.450 38.450 0.000 RESID 25 (N): H 7.920 7.920 7.553 0.367 RESID 26 (V): N 121.710 121.710 120.775 0.935 RESID 26 (V): HA 3.397 3.397 3.766 -0.369 RESID 26 (V): C 177.950 177.950 177.191 0.759 RESID 26 (V): CA 67.660 67.660 65.221 2.439 RESID 26 (V): CB 30.840 30.840 31.389 -0.549 RESID 26 (V): H 8.070 8.070 8.085 -0.015 RESID 27 (K): N 118.860 118.860 119.745 -0.885 RESID 27 (K): HA 4.580 4.580 4.245 0.335 RESID 27 (K): C 180.550 180.550 179.215 1.335 RESID 27 (K): CA 59.250 59.250 59.380 -0.130 RESID 27 (K): CB 33.730 33.730 32.276 1.454 RESID 27 (K): H 8.560 8.560 8.186 0.374 RESID 28 (A): N 123.440 123.440 122.812 0.628 RESID 28 (A): HA 4.160 4.160 3.975 0.185 RESID 28 (A): C 180.300 180.300 178.987 1.313 RESID 28 (A): CA 55.370 55.370 55.331 0.039 RESID 28 (A): CB 17.710 17.710 18.247 -0.537 RESID 28 (A): H 8.060 8.060 8.070 -0.010 RESID 29 (K): N 119.940 119.940 119.474 0.466 RESID 29 (K): HA 4.207 4.207 4.011 0.196 RESID 29 (K): C 180.320 180.320 179.164 1.156 RESID 29 (K): CA 59.650 59.650 59.437 0.213 RESID 29 (K): CB 33.290 33.290 32.342 0.949 RESID 29 (K): H 7.850 7.850 7.568 0.282 RESID 30 (I): N 121.080 121.080 119.589 1.491 RESID 30 (I): HA 3.507 3.507 3.569 -0.062 RESID 30 (I): C 178.310 178.310 177.619 0.691 RESID 30 (I): CA 66.150 66.150 65.023 1.127 RESID 30 (I): CB 36.800 36.800 36.825 -0.025 RESID 30 (I): H 8.280 8.280 8.047 0.233 RESID 31 (Q): N 123.490 123.490 119.068 4.422 RESID 31 (Q): HA 3.829 3.829 3.952 -0.123 RESID 31 (Q): C 178.890 178.890 178.515 0.375 RESID 31 (Q): CA 60.000 60.000 58.975 1.025 RESID 31 (Q): CB 27.720 27.720 28.427 -0.707 RESID 31 (Q): H 8.580 8.580 7.805 0.775 RESID 32 (D): N 119.360 119.360 119.284 0.076 RESID 32 (D): HA 4.354 4.354 4.431 -0.077 RESID 32 (D): C 177.250 177.250 177.853 -0.603 RESID 32 (D): CA 57.190 57.190 56.667 0.523 RESID 32 (D): CB 40.580 40.580 40.909 -0.329 RESID 32 (D): H 8.010 8.010 8.395 -0.385 RESID 33 (K): N 115.130 115.130 117.459 -2.329 RESID 33 (K): HA 4.337 4.337 4.357 -0.020 RESID 33 (K): C 177.870 177.870 177.997 -0.127 RESID 33 (K): CA 58.050 58.050 58.128 -0.078 RESID 33 (K): CB 34.170 34.170 33.980 0.190 RESID 33 (K): H 7.430 7.430 7.513 -0.083 RESID 34 (E): N 113.870 113.870 114.439 -0.569 RESID 34 (E): HA 4.625 4.625 4.481 0.144 RESID 34 (E): C 177.840 177.840 177.439 0.401 RESID 34 (E): CA 55.170 55.170 56.009 -0.839 RESID 34 (E): CB 32.660 32.660 31.296 1.364 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.650 108.650 109.205 -0.555 RESID 35 (G): C 173.960 173.960 174.080 -0.120 RESID 35 (G): CA 46.080 46.080 45.438 0.643 RESID 35 (G): H 8.530 8.530 7.729 0.801 RESID 36 (I): N 119.880 119.880 118.091 1.789 RESID 36 (I): HA 4.445 4.445 4.374 0.071 RESID 36 (I): C 173.590 173.590 174.142 -0.552 RESID 36 (I): CA 57.750 57.750 57.674 0.076 RESID 36 (I): CB 40.580 40.580 37.259 3.321 RESID 36 (I): H 6.150 6.150 7.688 -1.538 RESID 37 (P): HA 4.634 4.634 4.761 -0.127 RESID 37 (P): C 176.940 176.940 176.048 0.892 RESID 37 (P): CA 61.660 61.660 61.444 0.216 RESID 37 (P): CB 31.850 31.850 31.491 0.358 RESID 38 (P): HA 4.117 4.117 4.118 -0.001 RESID 38 (P): C 178.320 178.320 177.971 0.349 RESID 38 (P): CA 66.260 66.260 65.857 0.403 RESID 38 (P): CB 32.890 32.890 31.899 0.991 RESID 39 (D): N 113.380 113.380 115.515 -2.135 RESID 39 (D): HA 4.430 4.430 4.315 0.115 RESID 39 (D): C 177.090 177.090 177.319 -0.229 RESID 39 (D): CA 55.640 55.640 56.511 -0.871 RESID 39 (D): CB 39.540 39.540 40.478 -0.938 RESID 39 (D): H 8.550 8.550 8.340 0.210 RESID 40 (Q): N 116.780 116.780 118.150 -1.370 RESID 40 (Q): HA 4.464 4.464 4.125 0.339 RESID 40 (Q): C 175.380 175.380 176.514 -1.134 RESID 40 (Q): CA 55.640 55.640 57.239 -1.599 RESID 40 (Q): CB 30.140 30.140 29.318 0.822 RESID 40 (Q): H 7.820 7.820 7.918 -0.098 RESID 41 (Q): N 117.720 117.720 119.275 -1.555 RESID 41 (Q): HA 4.244 4.244 4.217 0.027 RESID 41 (Q): C 176.300 176.300 175.305 0.995 RESID 41 (Q): CA 56.470 56.470 56.945 -0.475 RESID 41 (Q): CB 31.650 31.650 29.208 2.442 RESID 41 (Q): H 7.480 7.480 7.344 0.136 RESID 42 (R): N 122.680 122.680 122.398 0.282 RESID 42 (R): HA 4.500 4.500 4.638 -0.138 RESID 42 (R): C 174.050 174.050 174.685 -0.635 RESID 42 (R): CA 55.050 55.050 53.825 1.224 RESID 42 (R): CB 31.750 31.750 31.845 -0.095 RESID 42 (R): H 8.530 8.530 7.972 0.558 RESID 43 (L): N 124.040 124.040 125.400 -1.360 RESID 43 (L): C 175.290 175.290 175.795 -0.505 RESID 43 (L): CA 52.980 52.980 53.337 -0.357 RESID 43 (L): CB 45.790 45.790 45.174 0.616 RESID 43 (L): H 8.820 8.820 8.757 0.063 RESID 44 (I): N 121.920 121.920 119.592 2.328 RESID 44 (I): HA 4.992 4.992 5.131 -0.139 RESID 44 (I): C 176.060 176.060 174.345 1.715 RESID 44 (I): CA 58.980 58.980 60.048 -1.068 RESID 44 (I): CB 41.420 41.420 41.828 -0.408 RESID 44 (I): H 9.030 9.030 9.054 -0.024 RESID 45 (F): N 125.390 125.390 125.988 -0.598 RESID 45 (F): HA 5.045 5.045 5.015 0.030 RESID 45 (F): C 174.470 174.470 174.467 0.003 RESID 45 (F): CA 57.020 57.020 56.319 0.701 RESID 45 (F): CB 43.760 43.760 43.394 0.366 RESID 45 (F): H 8.830 8.830 9.098 -0.268 RESID 46 (A): N 132.200 132.200 127.780 4.420 RESID 46 (A): HA 3.690 3.690 3.582 0.108 RESID 46 (A): C 177.290 177.290 177.586 -0.296 RESID 46 (A): CA 52.540 52.540 52.681 -0.141 RESID 46 (A): CB 16.570 16.570 16.573 -0.003 RESID 46 (A): H 8.810 8.810 8.380 0.430 RESID 47 (G): N 102.340 102.340 103.827 -1.487 RESID 47 (G): C 173.810 173.810 174.181 -0.371 RESID 47 (G): CA 45.350 45.350 44.817 0.533 RESID 47 (G): H 8.130 8.130 8.376 -0.246 RESID 48 (K): N 121.570 121.570 122.001 -0.431 RESID 48 (K): HA 4.622 4.622 4.696 -0.074 RESID 48 (K): C 174.700 174.700 175.637 -0.937 RESID 48 (K): CA 54.550 54.550 54.944 -0.394 RESID 48 (K): CB 34.530 34.530 34.937 -0.407 RESID 48 (K): H 7.980 7.980 7.794 0.186 RESID 49 (Q): N 122.410 122.410 124.227 -1.817 RESID 49 (Q): HA 4.560 4.560 4.557 0.003 RESID 49 (Q): C 175.670 175.670 175.349 0.321 RESID 49 (Q): CA 55.740 55.740 56.604 -0.864 RESID 49 (Q): CB 29.000 29.000 29.596 -0.596 RESID 49 (Q): H 8.600 8.600 8.609 -0.009 RESID 50 (L): N 125.520 125.520 126.588 -1.068 RESID 50 (L): HA 4.090 4.090 3.681 0.409 RESID 50 (L): C 176.660 176.660 175.203 1.457 RESID 50 (L): CA 54.240 54.240 54.254 -0.014 RESID 50 (L): CB 41.570 41.570 43.343 -1.773 RESID 50 (L): H 8.530 8.530 8.641 -0.111 RESID 51 (E): N 122.940 122.940 122.830 0.110 RESID 51 (E): HA 4.488 4.488 4.486 0.002 RESID 51 (E): C 175.870 175.870 175.760 0.110 RESID 51 (E): CA 55.960 55.960 55.452 0.508 RESID 51 (E): CB 31.570 31.570 32.853 -1.283 RESID 51 (E): H 8.400 8.400 8.152 0.248 RESID 52 (D): N 120.030 120.030 120.655 -0.625 RESID 52 (D): HA 4.359 4.359 4.527 -0.168 RESID 52 (D): C 177.330 177.330 177.793 -0.463 RESID 52 (D): CA 56.960 56.960 57.117 -0.157 RESID 52 (D): CB 40.850 40.850 41.049 -0.199 RESID 52 (D): H 8.160 8.160 8.707 -0.547 RESID 53 (G): N 106.660 106.660 105.486 1.174 RESID 53 (G): C 174.870 174.870 174.084 0.786 RESID 53 (G): CA 45.170 45.170 44.862 0.308 RESID 53 (G): H 9.390 9.390 8.415 0.975 RESID 54 (R): N 119.050 119.050 120.295 -1.245 RESID 54 (R): HA 4.695 4.695 4.804 -0.109 RESID 54 (R): C 175.350 175.350 175.273 0.077 RESID 54 (R): CA 54.390 54.390 53.974 0.416 RESID 54 (R): CB 32.650 32.650 33.752 -1.103 RESID 54 (R): H 7.460 7.460 7.421 0.039 RESID 55 (T): N 108.400 108.400 113.248 -4.848 RESID 55 (T): HA 5.240 5.240 4.980 0.260 RESID 55 (T): C 176.560 176.560 176.082 0.478 RESID 55 (T): CA 59.690 59.690 60.343 -0.653 RESID 55 (T): CB 72.260 72.260 70.740 1.520 RESID 55 (T): H 8.730 8.730 9.172 -0.442 RESID 56 (L): N 117.920 117.920 122.587 -4.667 RESID 56 (L): HA 4.060 4.060 3.920 0.140 RESID 56 (L): C 180.810 180.810 178.645 2.165 RESID 56 (L): CA 58.710 58.710 58.630 0.080 RESID 56 (L): CB 40.370 40.370 41.557 -1.187 RESID 56 (L): H 8.140 8.140 8.673 -0.533 RESID 57 (S): N 113.330 113.330 113.196 0.134 RESID 57 (S): HA 4.370 4.370 4.120 0.250 RESID 57 (S): C 178.310 178.310 176.402 1.908 RESID 57 (S): CA 61.080 61.080 61.788 -0.708 RESID 57 (S): CB 62.530 62.530 62.739 -0.209 RESID 57 (S): H 8.470 8.470 7.881 0.589 RESID 58 (D): N 124.190 124.190 120.632 3.558 RESID 58 (D): HA 4.296 4.296 4.307 -0.011 RESID 58 (D): C 177.400 177.400 176.525 0.875 RESID 58 (D): CA 57.180 57.180 56.495 0.685 RESID 58 (D): CB 40.100 40.100 40.500 -0.400 RESID 58 (D): H 7.930 7.930 7.930 0.000 RESID 59 (Y): N 115.510 115.510 114.809 0.701 RESID 59 (Y): HA 4.670 4.670 4.704 -0.034 RESID 59 (Y): C 174.700 174.700 175.115 -0.415 RESID 59 (Y): CA 58.250 58.250 57.175 1.075 RESID 59 (Y): CB 40.070 40.070 38.641 1.429 RESID 59 (Y): H 7.250 7.250 7.205 0.045 RESID 60 (N): N 115.900 115.900 114.883 1.017 RESID 60 (N): HA 4.355 4.355 4.344 0.011 RESID 60 (N): C 174.340 174.340 174.356 -0.016 RESID 60 (N): CA 54.120 54.120 54.668 -0.548 RESID 60 (N): CB 37.410 37.410 37.986 -0.576 RESID 60 (N): H 8.150 8.150 7.747 0.403 RESID 61 (I): N 118.600 118.600 119.732 -1.132 RESID 61 (I): HA 3.393 3.393 3.655 -0.262 RESID 61 (I): C 174.610 174.610 175.261 -0.651 RESID 61 (I): CA 62.420 62.420 61.040 1.380 RESID 61 (I): CB 36.740 36.740 36.449 0.291 RESID 61 (I): H 7.250 7.250 7.425 -0.175 RESID 62 (Q): N 124.740 124.740 123.333 1.407 RESID 62 (Q): HA 4.506 4.506 4.703 -0.197 RESID 62 (Q): C 175.970 175.970 175.623 0.347 RESID 62 (Q): CA 53.660 53.660 53.733 -0.072 RESID 62 (Q): CB 31.650 31.650 32.603 -0.953 RESID 62 (Q): H 7.610 7.610 7.848 -0.238 RESID 63 (K): N 120.300 120.300 121.686 -1.386 RESID 63 (K): HA 4.001 4.001 3.902 0.099 RESID 63 (K): C 175.810 175.810 176.413 -0.603 RESID 63 (K): CA 57.790 57.790 57.831 -0.041 RESID 63 (K): CB 32.650 32.650 31.084 1.566 RESID 63 (K): H 8.490 8.490 8.627 -0.137 RESID 64 (E): N 113.950 113.950 117.007 -3.057 RESID 64 (E): HA 3.465 3.465 3.582 -0.117 RESID 64 (E): C 175.250 175.250 175.273 -0.023 RESID 64 (E): CA 57.890 57.890 57.227 0.663 RESID 64 (E): CB 25.900 25.900 27.687 -1.787 RESID 64 (E): H 9.280 9.280 8.547 0.733 RESID 65 (S): N 114.730 114.730 115.481 -0.751 RESID 65 (S): HA 4.640 4.640 4.639 0.001 RESID 65 (S): C 172.160 172.160 173.487 -1.327 RESID 65 (S): CA 60.890 60.890 59.233 1.657 RESID 65 (S): CB 64.910 64.910 64.648 0.262 RESID 65 (S): H 7.670 7.670 7.574 0.096 RESID 66 (T): N 117.110 117.110 118.295 -1.185 RESID 66 (T): HA 5.270 5.270 5.028 0.242 RESID 66 (T): C 173.950 173.950 173.654 0.296 RESID 66 (T): CA 62.340 62.340 62.063 0.277 RESID 66 (T): CB 70.080 70.080 70.154 -0.074 RESID 66 (T): H 8.730 8.730 8.616 0.114 RESID 67 (L): N 127.110 127.110 126.676 0.434 RESID 67 (L): HA 5.060 5.060 5.145 -0.085 RESID 67 (L): C 175.770 175.770 175.297 0.473 RESID 67 (L): CA 53.900 53.900 53.754 0.146 RESID 67 (L): CB 44.260 44.260 44.929 -0.669 RESID 67 (L): H 9.410 9.410 8.692 0.718 RESID 68 (H): N 118.380 118.380 120.397 -2.017 RESID 68 (H): HA 5.240 5.240 5.459 -0.219 RESID 68 (H): C 173.150 173.150 173.852 -0.702 RESID 68 (H): CA 55.000 55.000 54.109 0.891 RESID 68 (H): CB 30.530 30.530 33.330 -2.800 RESID 68 (H): H 9.230 9.230 8.988 0.242 RESID 69 (L): N 124.460 124.460 125.025 -0.565 RESID 69 (L): HA 5.190 5.190 5.267 -0.077 RESID 69 (L): C 175.270 175.270 174.182 1.088 RESID 69 (L): CA 53.890 53.890 54.197 -0.307 RESID 69 (L): CB 44.380 44.380 45.114 -0.734 RESID 69 (L): H 8.340 8.340 7.376 0.964 RESID 70 (V): N 126.940 126.940 125.314 1.626 RESID 70 (V): HA 4.350 4.350 4.550 -0.200 RESID 70 (V): C 174.000 174.000 174.800 -0.800 RESID 70 (V): CA 60.800 60.800 59.814 0.986 RESID 70 (V): CB 34.910 34.910 34.661 0.249 RESID 70 (V): H 9.200 9.200 8.184 1.016 RESID 71 (L): N 123.130 123.130 121.282 1.848 RESID 71 (L): HA 5.060 5.060 5.087 -0.027 RESID 71 (L): C 177.830 177.830 176.720 1.110 RESID 71 (L): CA 53.940 53.940 53.459 0.481 RESID 71 (L): CB 42.850 42.850 44.831 -1.982 RESID 71 (L): H 8.120 8.120 8.281 -0.161 RESID 72 (R): N 123.490 123.490 123.275 0.215 RESID 72 (R): HA 4.301 4.301 4.527 -0.226 RESID 72 (R): C 175.350 175.350 175.366 -0.016 RESID 72 (R): CA 55.610 55.610 55.464 0.146 RESID 72 (R): CB 31.350 31.350 31.620 -0.270 RESID 72 (R): H 8.580 8.580 8.085 0.495 N HA C CA CB H RESID 3 (I): -0.184 -0.050 -0.800 0.063 0.560 -0.475 RESID 4 (F): -1.263 0.088 0.113 -0.135 -0.645 -0.097 RESID 5 (V): -0.285 -0.068 0.078 -0.739 -0.275 0.264 RESID 6 (K): -1.855 0.387 0.676 -0.354 0.423 0.461 RESID 7 (T): -1.955 0.661 0.569 -0.861 0.629 0.247 RESID 8 (L): 0.428 0.069 1.153 -0.111 -0.289 0.964 RESID 9 (T): -1.308 0.089 0.130 -0.413 -0.052 -0.038 RESID 10 (G): -2.060 ----- 0.050 0.754 ----- 0.303 RESID 11 (K): -2.168 0.175 0.475 -0.249 0.577 -0.540 RESID 12 (T): -1.991 0.153 -0.357 0.094 0.640 0.337 RESID 13 (I): 4.018 -0.207 1.120 1.277 -0.587 0.608 RESID 14 (T): 2.777 -0.240 -0.193 0.794 -0.599 0.344 RESID 15 (L): -1.473 0.001 -0.501 -0.886 2.874 -0.159 RESID 16 (E): -2.352 0.137 0.316 -1.190 -0.522 -0.364 RESID 17 (V): -2.638 -0.203 -0.233 -0.881 1.292 0.625 RESID 18 (E): -2.105 0.166 0.182 -0.342 -0.223 -0.615 RESID 19 (P): ----- 0.034 -3.634 -0.735 0.114 ----- RESID 20 (S): -8.391 0.184 -0.419 -2.640 0.413 -1.144 RESID 21 (D): 0.879 -0.046 0.728 0.506 -0.980 0.305 RESID 22 (T): -5.490 -0.082 0.362 -1.646 1.307 -0.403 RESID 23 (I): -2.073 -0.011 1.342 -0.922 -2.200 -0.558 RESID 24 (E): 1.104 0.074 0.148 0.326 -1.179 1.499 RESID 25 (N): 2.650 0.017 0.425 0.211 0.000 0.367 RESID 26 (V): 0.935 -0.369 0.759 2.439 -0.549 -0.015 RESID 27 (K): -0.885 0.335 1.335 -0.130 1.454 0.374 RESID 28 (A): 0.628 0.185 1.313 0.039 -0.537 -0.010 RESID 29 (K): 0.466 0.196 1.156 0.213 0.949 0.282 RESID 30 (I): 1.491 -0.062 0.691 1.127 -0.025 0.233 RESID 31 (Q): 4.422 -0.123 0.375 1.025 -0.707 0.775 RESID 32 (D): 0.076 -0.077 -0.603 0.523 -0.329 -0.385 RESID 33 (K): -2.329 -0.020 -0.127 -0.078 0.190 -0.083 RESID 34 (E): -0.569 0.144 0.401 -0.839 1.364 0.383 RESID 35 (G): -0.555 ----- -0.120 0.643 ----- 0.801 RESID 36 (I): 1.789 0.071 -0.552 0.076 3.321 -1.538 RESID 37 (P): ----- -0.127 0.892 0.216 0.358 ----- RESID 38 (P): ----- -0.001 0.349 0.403 0.991 ----- RESID 39 (D): -2.135 0.115 -0.229 -0.871 -0.938 0.210 RESID 40 (Q): -1.370 0.339 -1.134 -1.599 0.822 -0.098 RESID 41 (Q): -1.555 0.027 0.995 -0.475 2.442 0.136 RESID 42 (R): 0.282 -0.138 -0.635 1.224 -0.095 0.558 RESID 43 (L): -1.360 ----- -0.505 -0.357 0.616 0.063 RESID 44 (I): 2.328 -0.139 1.715 -1.068 -0.408 -0.024 RESID 45 (F): -0.598 0.030 0.003 0.701 0.366 -0.268 RESID 46 (A): 4.420 0.108 -0.296 -0.141 -0.003 0.430 RESID 47 (G): -1.487 ----- -0.371 0.533 ----- -0.246 RESID 48 (K): -0.431 -0.074 -0.937 -0.394 -0.407 0.186 RESID 49 (Q): -1.817 0.003 0.321 -0.864 -0.596 -0.009 RESID 50 (L): -1.068 0.409 1.457 -0.014 -1.773 -0.111 RESID 51 (E): 0.110 0.002 0.110 0.508 -1.283 0.248 RESID 52 (D): -0.625 -0.168 -0.463 -0.157 -0.199 -0.547 RESID 53 (G): 1.174 ----- 0.786 0.308 ----- 0.975 RESID 54 (R): -1.245 -0.109 0.077 0.416 -1.103 0.039 RESID 55 (T): -4.848 0.260 0.478 -0.653 1.520 -0.442 RESID 56 (L): -4.667 0.140 2.165 0.080 -1.187 -0.533 RESID 57 (S): 0.134 0.250 1.908 -0.708 -0.209 0.589 RESID 58 (D): 3.558 -0.011 0.875 0.685 -0.400 0.000 RESID 59 (Y): 0.701 -0.034 -0.415 1.075 1.429 0.045 RESID 60 (N): 1.017 0.011 -0.016 -0.548 -0.576 0.403 RESID 61 (I): -1.132 -0.262 -0.651 1.380 0.291 -0.175 RESID 62 (Q): 1.407 -0.197 0.347 -0.072 -0.953 -0.238 RESID 63 (K): -1.386 0.099 -0.603 -0.041 1.566 -0.137 RESID 64 (E): -3.057 -0.117 -0.023 0.663 -1.787 0.733 RESID 65 (S): -0.751 0.001 -1.327 1.657 0.262 0.096 RESID 66 (T): -1.185 0.242 0.296 0.277 -0.074 0.114 RESID 67 (L): 0.434 -0.085 0.473 0.146 -0.669 0.718 RESID 68 (H): -2.017 -0.219 -0.702 0.891 -2.800 0.242 RESID 69 (L): -0.565 -0.077 1.088 -0.307 -0.734 0.964 RESID 70 (V): 1.626 -0.200 -0.800 0.986 0.249 1.016 RESID 71 (L): 1.848 -0.027 1.110 0.481 -1.982 -0.161 RESID 72 (R): 0.215 -0.226 -0.016 0.146 -0.270 0.495 DATA CS_STAT_INFO N RMS: 2.331 ppm Count: 68 Average Difference: 0.435 +/- 2.307 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 74 Average Difference: -0.047 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.893 ppm Count: 71 Average Difference: -0.197 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 0.821 ppm Count: 71 Average Difference: -0.025 +/- 0.827 ppm DATA CS_STAT_INFO CB RMS: 1.119 ppm Count: 67 Average Difference: 0.042 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 68 Average Difference: -0.125 +/- 0.512 ppm ############################################################################ For conformer 85: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.760 1.460 RESID 2 (Q): HA 5.249 5.249 5.015 0.234 RESID 2 (Q): C 175.920 175.920 175.111 0.809 RESID 2 (Q): CA 55.080 55.080 55.640 -0.560 RESID 2 (Q): CB 30.760 30.760 29.523 1.237 RESID 2 (Q): H 8.900 8.900 8.400 0.500 RESID 3 (I): N 115.340 115.340 117.007 -1.667 RESID 3 (I): HA 4.213 4.213 4.063 0.150 RESID 3 (I): C 172.450 172.450 173.731 -1.281 RESID 3 (I): CA 59.570 59.570 59.239 0.331 RESID 3 (I): CB 42.210 42.210 41.167 1.043 RESID 3 (I): H 8.320 8.320 7.668 0.652 RESID 4 (F): N 118.110 118.110 118.689 -0.579 RESID 4 (F): HA 5.630 5.630 4.964 0.666 RESID 4 (F): C 175.320 175.320 175.068 0.252 RESID 4 (F): CA 55.210 55.210 55.200 0.010 RESID 4 (F): CB 41.480 41.480 41.294 0.186 RESID 4 (F): H 8.610 8.610 8.479 0.131 RESID 5 (V): N 121.000 121.000 123.176 -2.176 RESID 5 (V): HA 4.725 4.725 4.911 -0.186 RESID 5 (V): C 174.870 174.870 175.321 -0.451 RESID 5 (V): CA 60.620 60.620 61.593 -0.973 RESID 5 (V): CB 34.230 34.230 32.479 1.751 RESID 5 (V): H 9.300 9.300 8.818 0.482 RESID 6 (K): N 127.520 127.520 129.206 -1.686 RESID 6 (K): HA 5.367 5.367 5.000 0.367 RESID 6 (K): C 177.140 177.140 176.741 0.399 RESID 6 (K): CA 54.520 54.520 55.444 -0.924 RESID 6 (K): CB 35.050 35.050 35.241 -0.191 RESID 6 (K): H 8.820 8.820 8.723 0.097 RESID 7 (T): N 115.400 115.400 116.315 -0.915 RESID 7 (T): HA 4.970 4.970 4.761 0.209 RESID 7 (T): C 176.910 176.910 176.649 0.261 RESID 7 (T): CA 60.470 60.470 60.807 -0.337 RESID 7 (T): CB 70.630 70.630 70.004 0.626 RESID 7 (T): H 8.730 8.730 8.619 0.111 RESID 8 (L): N 121.330 121.330 120.834 0.496 RESID 8 (L): HA 4.310 4.310 4.385 -0.075 RESID 8 (L): C 178.800 178.800 177.813 0.987 RESID 8 (L): CA 57.580 57.580 57.629 -0.049 RESID 8 (L): CB 41.970 41.970 41.976 -0.006 RESID 8 (L): H 9.100 9.100 8.705 0.395 RESID 9 (T): N 105.590 105.590 109.407 -3.817 RESID 9 (T): HA 4.428 4.428 4.344 0.084 RESID 9 (T): C 175.520 175.520 175.182 0.338 RESID 9 (T): CA 61.400 61.400 62.641 -1.240 RESID 9 (T): CB 69.140 69.140 69.107 0.033 RESID 9 (T): H 7.630 7.630 7.926 -0.296 RESID 10 (G): N 108.890 108.890 110.259 -1.369 RESID 10 (G): C 174.070 174.070 173.571 0.499 RESID 10 (G): CA 45.460 45.460 44.821 0.639 RESID 10 (G): H 7.810 7.810 7.663 0.147 RESID 11 (K): N 121.600 121.600 121.120 0.480 RESID 11 (K): HA 4.361 4.361 4.434 -0.073 RESID 11 (K): C 175.940 175.940 175.392 0.548 RESID 11 (K): CA 56.280 56.280 56.131 0.149 RESID 11 (K): CB 33.200 33.200 33.058 0.142 RESID 11 (K): H 7.280 7.280 7.726 -0.446 RESID 12 (T): N 120.440 120.440 116.996 3.444 RESID 12 (T): HA 5.046 5.046 5.009 0.037 RESID 12 (T): C 174.320 174.320 174.137 0.183 RESID 12 (T): CA 62.390 62.390 61.990 0.400 RESID 12 (T): CB 69.910 69.910 70.549 -0.638 RESID 12 (T): H 8.650 8.650 8.280 0.369 RESID 13 (I): N 127.110 127.110 126.565 0.545 RESID 13 (I): HA 4.544 4.544 4.381 0.163 RESID 13 (I): C 175.220 175.220 174.920 0.300 RESID 13 (I): CA 59.980 59.980 60.669 -0.688 RESID 13 (I): CB 40.950 40.950 40.850 0.100 RESID 13 (I): H 9.450 9.450 9.139 0.311 RESID 14 (T): N 121.520 121.520 124.783 -3.263 RESID 14 (T): HA 4.964 4.964 4.666 0.298 RESID 14 (T): C 173.790 173.790 173.881 -0.091 RESID 14 (T): CA 61.940 61.940 63.296 -1.356 RESID 14 (T): CB 69.650 69.650 68.936 0.714 RESID 14 (T): H 8.710 8.710 8.703 0.007 RESID 15 (L): N 124.800 124.800 127.706 -2.906 RESID 15 (L): HA 4.780 4.780 4.828 -0.048 RESID 15 (L): C 174.670 174.670 175.553 -0.883 RESID 15 (L): CA 52.830 52.830 53.971 -1.141 RESID 15 (L): CB 47.070 47.070 44.248 2.822 RESID 15 (L): H 8.710 8.710 7.935 0.775 RESID 16 (E): N 122.160 122.160 122.340 -0.180 RESID 16 (E): HA 4.917 4.917 5.372 -0.455 RESID 16 (E): C 175.860 175.860 175.898 -0.038 RESID 16 (E): CA 54.820 54.820 55.686 -0.866 RESID 16 (E): CB 29.450 29.450 31.406 -1.956 RESID 16 (E): H 8.140 8.140 8.741 -0.601 RESID 17 (V): N 117.210 117.210 120.760 -3.550 RESID 17 (V): HA 4.714 4.714 4.659 0.055 RESID 17 (V): C 174.160 174.160 174.222 -0.062 RESID 17 (V): CA 58.430 58.430 60.061 -1.631 RESID 17 (V): CB 36.400 36.400 35.814 0.586 RESID 17 (V): H 8.900 8.900 8.883 0.017 RESID 18 (E): N 118.990 118.990 122.442 -3.452 RESID 18 (E): HA 5.079 5.079 4.874 0.205 RESID 18 (E): C 176.160 176.160 175.587 0.573 RESID 18 (E): CA 52.720 52.720 52.903 -0.183 RESID 18 (E): CB 30.310 30.310 30.330 -0.020 RESID 18 (E): H 8.640 8.640 8.329 0.311 RESID 19 (P): HA 4.141 4.141 4.201 -0.060 RESID 19 (P): C 175.310 175.310 177.832 -2.522 RESID 19 (P): CA 65.470 65.470 65.965 -0.495 RESID 19 (P): CB 31.950 31.950 32.076 -0.126 RESID 20 (S): N 103.400 103.400 108.681 -5.281 RESID 20 (S): HA 4.370 4.370 4.305 0.065 RESID 20 (S): C 174.660 174.660 174.748 -0.088 RESID 20 (S): CA 57.400 57.400 59.065 -1.665 RESID 20 (S): CB 63.370 63.370 62.784 0.586 RESID 20 (S): H 7.040 7.040 7.966 -0.926 RESID 21 (D): N 123.480 123.480 125.007 -1.527 RESID 21 (D): HA 4.695 4.695 4.632 0.063 RESID 21 (D): C 176.360 176.360 176.114 0.246 RESID 21 (D): CA 55.700 55.700 55.717 -0.017 RESID 21 (D): CB 40.800 40.800 41.286 -0.486 RESID 21 (D): H 8.030 8.030 7.668 0.362 RESID 22 (T): N 108.800 108.800 112.264 -3.464 RESID 22 (T): HA 4.920 4.920 4.614 0.306 RESID 22 (T): C 176.750 176.750 175.900 0.850 RESID 22 (T): CA 59.690 59.690 61.414 -1.724 RESID 22 (T): CB 71.200 71.200 70.737 0.463 RESID 22 (T): H 7.900 7.900 7.924 -0.024 RESID 23 (I): N 121.190 121.190 123.691 -2.501 RESID 23 (I): HA 3.657 3.657 3.654 0.003 RESID 23 (I): C 179.040 179.040 177.133 1.907 RESID 23 (I): CA 62.260 62.260 65.632 -3.372 RESID 23 (I): CB 34.350 34.350 37.707 -3.357 RESID 23 (I): H 8.560 8.560 8.866 -0.306 RESID 24 (E): N 120.830 120.830 120.340 0.490 RESID 24 (E): HA 3.917 3.917 3.852 0.065 RESID 24 (E): C 178.640 178.640 178.691 -0.051 RESID 24 (E): CA 60.220 60.220 60.102 0.118 RESID 24 (E): CB 28.280 28.280 29.331 -1.050 RESID 24 (E): H 9.760 9.760 8.468 1.292 RESID 25 (N): N 120.570 120.570 118.085 2.485 RESID 25 (N): HA 4.525 4.525 4.479 0.046 RESID 25 (N): C 178.380 178.380 177.877 0.503 RESID 25 (N): CA 56.060 56.060 56.431 -0.371 RESID 25 (N): CB 38.450 38.450 38.831 -0.381 RESID 25 (N): H 7.920 7.920 7.745 0.175 RESID 26 (V): N 121.710 121.710 120.709 1.001 RESID 26 (V): HA 3.397 3.397 3.681 -0.284 RESID 26 (V): C 177.950 177.950 177.571 0.379 RESID 26 (V): CA 67.660 67.660 66.040 1.620 RESID 26 (V): CB 30.840 30.840 31.788 -0.948 RESID 26 (V): H 8.070 8.070 7.868 0.202 RESID 27 (K): N 118.860 118.860 120.653 -1.793 RESID 27 (K): HA 4.580 4.580 4.199 0.381 RESID 27 (K): C 180.550 180.550 178.829 1.721 RESID 27 (K): CA 59.250 59.250 59.934 -0.684 RESID 27 (K): CB 33.730 33.730 32.312 1.418 RESID 27 (K): H 8.560 8.560 8.382 0.178 RESID 28 (A): N 123.440 123.440 121.158 2.282 RESID 28 (A): HA 4.160 4.160 4.154 0.006 RESID 28 (A): C 180.300 180.300 179.195 1.105 RESID 28 (A): CA 55.370 55.370 54.461 0.909 RESID 28 (A): CB 17.710 17.710 18.354 -0.644 RESID 28 (A): H 8.060 8.060 8.218 -0.158 RESID 29 (K): N 119.940 119.940 120.463 -0.523 RESID 29 (K): HA 4.207 4.207 3.995 0.212 RESID 29 (K): C 180.320 180.320 178.765 1.555 RESID 29 (K): CA 59.650 59.650 59.474 0.176 RESID 29 (K): CB 33.290 33.290 32.303 0.987 RESID 29 (K): H 7.850 7.850 7.863 -0.013 RESID 30 (I): N 121.080 121.080 120.583 0.497 RESID 30 (I): HA 3.507 3.507 3.512 -0.005 RESID 30 (I): C 178.310 178.310 177.325 0.985 RESID 30 (I): CA 66.150 66.150 65.958 0.192 RESID 30 (I): CB 36.800 36.800 37.679 -0.880 RESID 30 (I): H 8.280 8.280 8.089 0.191 RESID 31 (Q): N 123.490 123.490 119.374 4.116 RESID 31 (Q): HA 3.829 3.829 3.799 0.030 RESID 31 (Q): C 178.890 178.890 177.953 0.937 RESID 31 (Q): CA 60.000 60.000 59.265 0.735 RESID 31 (Q): CB 27.720 27.720 28.410 -0.690 RESID 31 (Q): H 8.580 8.580 8.109 0.471 RESID 32 (D): N 119.360 119.360 118.586 0.774 RESID 32 (D): HA 4.354 4.354 4.439 -0.085 RESID 32 (D): C 177.250 177.250 178.412 -1.162 RESID 32 (D): CA 57.190 57.190 56.629 0.561 RESID 32 (D): CB 40.580 40.580 40.872 -0.292 RESID 32 (D): H 8.010 8.010 7.726 0.284 RESID 33 (K): N 115.130 115.130 118.552 -3.422 RESID 33 (K): HA 4.337 4.337 4.219 0.118 RESID 33 (K): C 177.870 177.870 178.225 -0.355 RESID 33 (K): CA 58.050 58.050 58.656 -0.606 RESID 33 (K): CB 34.170 34.170 33.437 0.733 RESID 33 (K): H 7.430 7.430 7.679 -0.249 RESID 34 (E): N 113.870 113.870 116.180 -2.310 RESID 34 (E): HA 4.625 4.625 4.454 0.171 RESID 34 (E): C 177.840 177.840 176.858 0.982 RESID 34 (E): CA 55.170 55.170 55.484 -0.314 RESID 34 (E): CB 32.660 32.660 31.480 1.180 RESID 34 (E): H 8.740 8.740 8.360 0.380 RESID 35 (G): N 108.650 108.650 108.150 0.500 RESID 35 (G): C 173.960 173.960 174.728 -0.768 RESID 35 (G): CA 46.080 46.080 45.955 0.125 RESID 35 (G): H 8.530 8.530 7.844 0.686 RESID 36 (I): N 119.880 119.880 122.587 -2.707 RESID 36 (I): HA 4.445 4.445 4.361 0.084 RESID 36 (I): C 173.590 173.590 174.375 -0.785 RESID 36 (I): CA 57.750 57.750 58.023 -0.272 RESID 36 (I): CB 40.580 40.580 38.884 1.696 RESID 36 (I): H 6.150 6.150 7.657 -1.507 RESID 37 (P): HA 4.634 4.634 4.891 -0.257 RESID 37 (P): C 176.940 176.940 175.765 1.175 RESID 37 (P): CA 61.660 61.660 60.783 0.877 RESID 37 (P): CB 31.850 31.850 31.367 0.483 RESID 38 (P): HA 4.117 4.117 4.273 -0.156 RESID 38 (P): C 178.320 178.320 177.623 0.697 RESID 38 (P): CA 66.260 66.260 65.254 1.006 RESID 38 (P): CB 32.890 32.890 31.603 1.287 RESID 39 (D): N 113.380 113.380 116.766 -3.386 RESID 39 (D): HA 4.430 4.430 4.407 0.023 RESID 39 (D): C 177.090 177.090 176.236 0.854 RESID 39 (D): CA 55.640 55.640 56.108 -0.468 RESID 39 (D): CB 39.540 39.540 39.613 -0.073 RESID 39 (D): H 8.550 8.550 8.592 -0.042 RESID 40 (Q): N 116.780 116.780 117.144 -0.364 RESID 40 (Q): HA 4.464 4.464 4.475 -0.011 RESID 40 (Q): C 175.380 175.380 175.209 0.171 RESID 40 (Q): CA 55.640 55.640 55.584 0.056 RESID 40 (Q): CB 30.140 30.140 29.898 0.242 RESID 40 (Q): H 7.820 7.820 7.785 0.035 RESID 41 (Q): N 117.720 117.720 119.944 -2.224 RESID 41 (Q): HA 4.244 4.244 4.473 -0.229 RESID 41 (Q): C 176.300 176.300 174.762 1.538 RESID 41 (Q): CA 56.470 56.470 55.471 0.999 RESID 41 (Q): CB 31.650 31.650 29.405 2.245 RESID 41 (Q): H 7.480 7.480 7.608 -0.128 RESID 42 (R): N 122.680 122.680 127.218 -4.538 RESID 42 (R): HA 4.500 4.500 4.601 -0.101 RESID 42 (R): C 174.050 174.050 173.693 0.357 RESID 42 (R): CA 55.050 55.050 55.314 -0.264 RESID 42 (R): CB 31.750 31.750 31.892 -0.141 RESID 42 (R): H 8.530 8.530 8.003 0.527 RESID 43 (L): N 124.040 124.040 128.001 -3.961 RESID 43 (L): C 175.290 175.290 174.489 0.801 RESID 43 (L): CA 52.980 52.980 53.734 -0.754 RESID 43 (L): CB 45.790 45.790 44.441 1.349 RESID 43 (L): H 8.820 8.820 8.703 0.117 RESID 44 (I): N 121.920 121.920 121.607 0.313 RESID 44 (I): HA 4.992 4.992 5.508 -0.516 RESID 44 (I): C 176.060 176.060 173.635 2.425 RESID 44 (I): CA 58.980 58.980 58.976 0.004 RESID 44 (I): CB 41.420 41.420 42.101 -0.681 RESID 44 (I): H 9.030 9.030 7.949 1.081 RESID 45 (F): N 125.390 125.390 125.540 -0.150 RESID 45 (F): HA 5.045 5.045 4.968 0.077 RESID 45 (F): C 174.470 174.470 174.363 0.107 RESID 45 (F): CA 57.020 57.020 58.191 -1.171 RESID 45 (F): CB 43.760 43.760 42.536 1.224 RESID 45 (F): H 8.830 8.830 8.603 0.227 RESID 46 (A): N 132.200 132.200 128.841 3.359 RESID 46 (A): HA 3.690 3.690 3.636 0.054 RESID 46 (A): C 177.290 177.290 177.190 0.100 RESID 46 (A): CA 52.540 52.540 52.941 -0.400 RESID 46 (A): CB 16.570 16.570 16.841 -0.271 RESID 46 (A): H 8.810 8.810 8.582 0.228 RESID 47 (G): N 102.340 102.340 103.712 -1.372 RESID 47 (G): C 173.810 173.810 174.196 -0.386 RESID 47 (G): CA 45.350 45.350 45.534 -0.184 RESID 47 (G): H 8.130 8.130 8.289 -0.159 RESID 48 (K): N 121.570 121.570 120.068 1.502 RESID 48 (K): HA 4.622 4.622 4.623 -0.001 RESID 48 (K): C 174.700 174.700 175.501 -0.801 RESID 48 (K): CA 54.550 54.550 55.107 -0.557 RESID 48 (K): CB 34.530 34.530 35.075 -0.545 RESID 48 (K): H 7.980 7.980 7.933 0.047 RESID 49 (Q): N 122.410 122.410 122.806 -0.396 RESID 49 (Q): HA 4.560 4.560 4.588 -0.028 RESID 49 (Q): C 175.670 175.670 175.650 0.020 RESID 49 (Q): CA 55.740 55.740 55.612 0.128 RESID 49 (Q): CB 29.000 29.000 29.620 -0.620 RESID 49 (Q): H 8.600 8.600 8.432 0.168 RESID 50 (L): N 125.520 125.520 126.423 -0.903 RESID 50 (L): HA 4.090 4.090 4.102 -0.012 RESID 50 (L): C 176.660 176.660 176.269 0.391 RESID 50 (L): CA 54.240 54.240 53.924 0.316 RESID 50 (L): CB 41.570 41.570 41.364 0.206 RESID 50 (L): H 8.530 8.530 8.018 0.512 RESID 51 (E): N 122.940 122.940 124.816 -1.876 RESID 51 (E): HA 4.488 4.488 4.295 0.193 RESID 51 (E): C 175.870 175.870 176.924 -1.054 RESID 51 (E): CA 55.960 55.960 56.588 -0.628 RESID 51 (E): CB 31.570 31.570 30.821 0.749 RESID 51 (E): H 8.400 8.400 9.059 -0.659 RESID 52 (D): N 120.030 120.030 123.809 -3.779 RESID 52 (D): HA 4.359 4.359 4.484 -0.125 RESID 52 (D): C 177.330 177.330 178.065 -0.735 RESID 52 (D): CA 56.960 56.960 57.363 -0.403 RESID 52 (D): CB 40.850 40.850 40.736 0.114 RESID 52 (D): H 8.160 8.160 8.910 -0.750 RESID 53 (G): N 106.660 106.660 105.607 1.053 RESID 53 (G): C 174.870 174.870 174.354 0.516 RESID 53 (G): CA 45.170 45.170 44.755 0.415 RESID 53 (G): H 9.390 9.390 8.414 0.976 RESID 54 (R): N 119.050 119.050 120.761 -1.711 RESID 54 (R): HA 4.695 4.695 4.540 0.155 RESID 54 (R): C 175.350 175.350 175.707 -0.357 RESID 54 (R): CA 54.390 54.390 55.348 -0.958 RESID 54 (R): CB 32.650 32.650 31.573 1.077 RESID 54 (R): H 7.460 7.460 7.925 -0.465 RESID 55 (T): N 108.400 108.400 111.266 -2.866 RESID 55 (T): HA 5.240 5.240 4.964 0.276 RESID 55 (T): C 176.560 176.560 176.273 0.287 RESID 55 (T): CA 59.690 59.690 59.664 0.026 RESID 55 (T): CB 72.260 72.260 71.706 0.554 RESID 55 (T): H 8.730 8.730 8.168 0.562 RESID 56 (L): N 117.920 117.920 120.717 -2.797 RESID 56 (L): HA 4.060 4.060 3.898 0.162 RESID 56 (L): C 180.810 180.810 178.873 1.937 RESID 56 (L): CA 58.710 58.710 58.230 0.480 RESID 56 (L): CB 40.370 40.370 41.476 -1.106 RESID 56 (L): H 8.140 8.140 8.403 -0.263 RESID 57 (S): N 113.330 113.330 115.189 -1.859 RESID 57 (S): HA 4.370 4.370 4.137 0.233 RESID 57 (S): C 178.310 178.310 176.813 1.497 RESID 57 (S): CA 61.080 61.080 61.552 -0.472 RESID 57 (S): CB 62.530 62.530 62.501 0.029 RESID 57 (S): H 8.470 8.470 7.917 0.553 RESID 58 (D): N 124.190 124.190 122.237 1.953 RESID 58 (D): HA 4.296 4.296 4.261 0.035 RESID 58 (D): C 177.400 177.400 177.312 0.088 RESID 58 (D): CA 57.180 57.180 56.772 0.409 RESID 58 (D): CB 40.100 40.100 40.193 -0.093 RESID 58 (D): H 7.930 7.930 7.733 0.197 RESID 59 (Y): N 115.510 115.510 114.886 0.624 RESID 59 (Y): HA 4.670 4.670 4.785 -0.115 RESID 59 (Y): C 174.700 174.700 174.766 -0.066 RESID 59 (Y): CA 58.250 58.250 56.669 1.581 RESID 59 (Y): CB 40.070 40.070 37.971 2.099 RESID 59 (Y): H 7.250 7.250 7.255 -0.005 RESID 60 (N): N 115.900 115.900 115.022 0.878 RESID 60 (N): HA 4.355 4.355 4.354 0.001 RESID 60 (N): C 174.340 174.340 174.304 0.036 RESID 60 (N): CA 54.120 54.120 54.435 -0.315 RESID 60 (N): CB 37.410 37.410 37.367 0.043 RESID 60 (N): H 8.150 8.150 7.992 0.158 RESID 61 (I): N 118.600 118.600 120.779 -2.179 RESID 61 (I): HA 3.393 3.393 4.068 -0.675 RESID 61 (I): C 174.610 174.610 175.394 -0.784 RESID 61 (I): CA 62.420 62.420 61.629 0.791 RESID 61 (I): CB 36.740 36.740 37.771 -1.031 RESID 61 (I): H 7.250 7.250 7.529 -0.279 RESID 62 (Q): N 124.740 124.740 127.293 -2.553 RESID 62 (Q): HA 4.506 4.506 4.587 -0.081 RESID 62 (Q): C 175.970 175.970 175.861 0.109 RESID 62 (Q): CA 53.660 53.660 54.068 -0.408 RESID 62 (Q): CB 31.650 31.650 30.267 1.383 RESID 62 (Q): H 7.610 7.610 8.088 -0.478 RESID 63 (K): N 120.300 120.300 120.196 0.104 RESID 63 (K): HA 4.001 4.001 3.990 0.011 RESID 63 (K): C 175.810 175.810 176.413 -0.603 RESID 63 (K): CA 57.790 57.790 57.738 0.052 RESID 63 (K): CB 32.650 32.650 31.453 1.197 RESID 63 (K): H 8.490 8.490 8.443 0.047 RESID 64 (E): N 113.950 113.950 119.245 -5.295 RESID 64 (E): HA 3.465 3.465 3.447 0.018 RESID 64 (E): C 175.250 175.250 175.425 -0.175 RESID 64 (E): CA 57.890 57.890 57.697 0.193 RESID 64 (E): CB 25.900 25.900 28.813 -2.913 RESID 64 (E): H 9.280 9.280 8.880 0.400 RESID 65 (S): N 114.730 114.730 114.652 0.078 RESID 65 (S): HA 4.640 4.640 4.515 0.125 RESID 65 (S): C 172.160 172.160 174.252 -2.092 RESID 65 (S): CA 60.890 60.890 59.847 1.043 RESID 65 (S): CB 64.910 64.910 64.177 0.733 RESID 65 (S): H 7.670 7.670 7.280 0.390 RESID 66 (T): N 117.110 117.110 120.883 -3.773 RESID 66 (T): HA 5.270 5.270 4.960 0.310 RESID 66 (T): C 173.950 173.950 174.503 -0.553 RESID 66 (T): CA 62.340 62.340 62.529 -0.189 RESID 66 (T): CB 70.080 70.080 69.453 0.627 RESID 66 (T): H 8.730 8.730 8.488 0.242 RESID 67 (L): N 127.110 127.110 128.157 -1.047 RESID 67 (L): HA 5.060 5.060 4.728 0.332 RESID 67 (L): C 175.770 175.770 175.711 0.059 RESID 67 (L): CA 53.900 53.900 54.148 -0.247 RESID 67 (L): CB 44.260 44.260 43.142 1.118 RESID 67 (L): H 9.410 9.410 9.292 0.118 RESID 68 (H): N 118.380 118.380 124.210 -5.830 RESID 68 (H): HA 5.240 5.240 5.168 0.072 RESID 68 (H): C 173.150 173.150 174.677 -1.527 RESID 68 (H): CA 55.000 55.000 53.467 1.533 RESID 68 (H): CB 30.530 30.530 31.046 -0.516 RESID 68 (H): H 9.230 9.230 9.024 0.206 RESID 69 (L): N 124.460 124.460 130.109 -5.649 RESID 69 (L): HA 5.190 5.190 4.394 0.796 RESID 69 (L): C 175.270 175.270 175.156 0.114 RESID 69 (L): CA 53.890 53.890 55.526 -1.636 RESID 69 (L): CB 44.380 44.380 42.448 1.932 RESID 69 (L): H 8.340 8.340 7.955 0.385 RESID 70 (V): N 126.940 126.940 127.365 -0.425 RESID 70 (V): HA 4.350 4.350 4.081 0.269 RESID 70 (V): C 174.000 174.000 174.714 -0.714 RESID 70 (V): CA 60.800 60.800 60.955 -0.155 RESID 70 (V): CB 34.910 34.910 33.498 1.412 RESID 70 (V): H 9.200 9.200 8.993 0.207 RESID 71 (L): N 123.130 123.130 125.947 -2.817 RESID 71 (L): HA 5.060 5.060 4.371 0.689 RESID 71 (L): C 177.830 177.830 176.893 0.937 RESID 71 (L): CA 53.940 53.940 54.435 -0.495 RESID 71 (L): CB 42.850 42.850 42.742 0.108 RESID 71 (L): H 8.120 8.120 8.443 -0.323 RESID 72 (R): N 123.490 123.490 123.551 -0.061 RESID 72 (R): HA 4.301 4.301 4.448 -0.147 RESID 72 (R): C 175.350 175.350 175.048 0.302 RESID 72 (R): CA 55.610 55.610 56.281 -0.671 RESID 72 (R): CB 31.350 31.350 30.513 0.837 RESID 72 (R): H 8.580 8.580 8.260 0.320 N HA C CA CB H RESID 3 (I): -1.667 0.150 -1.281 0.331 1.043 0.652 RESID 4 (F): -0.579 0.666 0.252 0.010 0.186 0.131 RESID 5 (V): -2.176 -0.186 -0.451 -0.973 1.751 0.482 RESID 6 (K): -1.686 0.367 0.399 -0.924 -0.191 0.097 RESID 7 (T): -0.915 0.209 0.261 -0.337 0.626 0.111 RESID 8 (L): 0.496 -0.075 0.987 -0.049 -0.006 0.395 RESID 9 (T): -3.817 0.084 0.338 -1.240 0.033 -0.296 RESID 10 (G): -1.369 ----- 0.499 0.639 ----- 0.147 RESID 11 (K): 0.480 -0.073 0.548 0.149 0.142 -0.446 RESID 12 (T): 3.444 0.037 0.183 0.400 -0.638 0.369 RESID 13 (I): 0.545 0.163 0.300 -0.688 0.100 0.311 RESID 14 (T): -3.263 0.298 -0.091 -1.356 0.714 0.007 RESID 15 (L): -2.906 -0.048 -0.883 -1.141 2.822 0.775 RESID 16 (E): -0.180 -0.455 -0.038 -0.866 -1.956 -0.601 RESID 17 (V): -3.550 0.055 -0.062 -1.631 0.586 0.017 RESID 18 (E): -3.452 0.205 0.573 -0.183 -0.020 0.311 RESID 19 (P): ----- -0.060 -2.522 -0.495 -0.126 ----- RESID 20 (S): -5.281 0.065 -0.088 -1.665 0.586 -0.926 RESID 21 (D): -1.527 0.063 0.246 -0.017 -0.486 0.362 RESID 22 (T): -3.464 0.306 0.850 -1.724 0.463 -0.024 RESID 23 (I): -2.501 0.003 1.907 -3.372 -3.357 -0.306 RESID 24 (E): 0.490 0.065 -0.051 0.118 -1.050 1.292 RESID 25 (N): 2.485 0.046 0.503 -0.371 -0.381 0.175 RESID 26 (V): 1.001 -0.284 0.379 1.620 -0.948 0.202 RESID 27 (K): -1.793 0.381 1.721 -0.684 1.418 0.178 RESID 28 (A): 2.282 0.006 1.105 0.909 -0.644 -0.158 RESID 29 (K): -0.523 0.212 1.555 0.176 0.987 -0.013 RESID 30 (I): 0.497 -0.005 0.985 0.192 -0.880 0.191 RESID 31 (Q): 4.116 0.030 0.937 0.735 -0.690 0.471 RESID 32 (D): 0.774 -0.085 -1.162 0.561 -0.292 0.284 RESID 33 (K): -3.422 0.118 -0.355 -0.606 0.733 -0.249 RESID 34 (E): -2.310 0.171 0.982 -0.314 1.180 0.380 RESID 35 (G): 0.500 ----- -0.768 0.125 ----- 0.686 RESID 36 (I): -2.707 0.084 -0.785 -0.272 1.696 -1.507 RESID 37 (P): ----- -0.257 1.175 0.877 0.483 ----- RESID 38 (P): ----- -0.156 0.697 1.006 1.287 ----- RESID 39 (D): -3.386 0.023 0.854 -0.468 -0.073 -0.042 RESID 40 (Q): -0.364 -0.011 0.171 0.056 0.242 0.035 RESID 41 (Q): -2.224 -0.229 1.538 0.999 2.245 -0.128 RESID 42 (R): -4.538 -0.101 0.357 -0.264 -0.141 0.527 RESID 43 (L): -3.961 ----- 0.801 -0.754 1.349 0.117 RESID 44 (I): 0.313 -0.516 2.425 0.004 -0.681 1.081 RESID 45 (F): -0.150 0.077 0.107 -1.171 1.224 0.227 RESID 46 (A): 3.359 0.054 0.100 -0.400 -0.271 0.228 RESID 47 (G): -1.372 ----- -0.386 -0.184 ----- -0.159 RESID 48 (K): 1.502 -0.001 -0.801 -0.557 -0.545 0.047 RESID 49 (Q): -0.396 -0.028 0.020 0.128 -0.620 0.168 RESID 50 (L): -0.903 -0.012 0.391 0.316 0.206 0.512 RESID 51 (E): -1.876 0.193 -1.054 -0.628 0.749 -0.659 RESID 52 (D): -3.779 -0.125 -0.735 -0.403 0.114 -0.750 RESID 53 (G): 1.053 ----- 0.516 0.415 ----- 0.976 RESID 54 (R): -1.711 0.155 -0.357 -0.958 1.077 -0.465 RESID 55 (T): -2.866 0.276 0.287 0.026 0.554 0.562 RESID 56 (L): -2.797 0.162 1.937 0.480 -1.106 -0.263 RESID 57 (S): -1.859 0.233 1.497 -0.472 0.029 0.553 RESID 58 (D): 1.953 0.035 0.088 0.409 -0.093 0.197 RESID 59 (Y): 0.624 -0.115 -0.066 1.581 2.099 -0.005 RESID 60 (N): 0.878 0.001 0.036 -0.315 0.043 0.158 RESID 61 (I): -2.179 -0.675 -0.784 0.791 -1.031 -0.279 RESID 62 (Q): -2.553 -0.081 0.109 -0.408 1.383 -0.478 RESID 63 (K): 0.104 0.011 -0.603 0.052 1.197 0.047 RESID 64 (E): -5.295 0.018 -0.175 0.193 -2.913 0.400 RESID 65 (S): 0.078 0.125 -2.092 1.043 0.733 0.390 RESID 66 (T): -3.773 0.310 -0.553 -0.189 0.627 0.242 RESID 67 (L): -1.047 0.332 0.059 -0.247 1.118 0.118 RESID 68 (H): -5.830 0.072 -1.527 1.533 -0.516 0.206 RESID 69 (L): -5.649 0.796 0.114 -1.636 1.932 0.385 RESID 70 (V): -0.425 0.269 -0.714 -0.155 1.412 0.207 RESID 71 (L): -2.817 0.689 0.937 -0.495 0.108 -0.323 RESID 72 (R): -0.061 -0.147 0.302 -0.671 0.837 0.320 DATA CS_STAT_INFO N RMS: 2.537 ppm Count: 68 Average Difference: 1.213 +/- 2.245 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 74 Average Difference: -0.084 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.913 ppm Count: 71 Average Difference: -0.175 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 0.862 ppm Count: 71 Average Difference: 0.197 +/- 0.845 ppm DATA CS_STAT_INFO CB RMS: 1.120 ppm Count: 67 Average Difference: -0.264 +/- 1.097 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 68 Average Difference: -0.120 +/- 0.455 ppm ############################################################################ For conformer 86: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 117.919 5.301 RESID 2 (Q): HA 5.249 5.249 5.588 -0.339 RESID 2 (Q): C 175.920 175.920 174.856 1.064 RESID 2 (Q): CA 55.080 55.080 54.526 0.554 RESID 2 (Q): CB 30.760 30.760 32.943 -2.183 RESID 2 (Q): H 8.900 8.900 8.183 0.717 RESID 3 (I): N 115.340 115.340 115.548 -0.208 RESID 3 (I): HA 4.213 4.213 4.218 -0.005 RESID 3 (I): C 172.450 172.450 173.754 -1.304 RESID 3 (I): CA 59.570 59.570 59.478 0.092 RESID 3 (I): CB 42.210 42.210 41.202 1.008 RESID 3 (I): H 8.320 8.320 8.244 0.076 RESID 4 (F): N 118.110 118.110 119.233 -1.123 RESID 4 (F): HA 5.630 5.630 5.116 0.514 RESID 4 (F): C 175.320 175.320 175.084 0.236 RESID 4 (F): CA 55.210 55.210 55.479 -0.269 RESID 4 (F): CB 41.480 41.480 41.164 0.316 RESID 4 (F): H 8.610 8.610 8.116 0.494 RESID 5 (V): N 121.000 121.000 124.237 -3.237 RESID 5 (V): HA 4.725 4.725 4.591 0.134 RESID 5 (V): C 174.870 174.870 175.430 -0.560 RESID 5 (V): CA 60.620 60.620 61.479 -0.859 RESID 5 (V): CB 34.230 34.230 32.875 1.355 RESID 5 (V): H 9.300 9.300 9.130 0.170 RESID 6 (K): N 127.520 127.520 128.850 -1.330 RESID 6 (K): HA 5.367 5.367 4.693 0.674 RESID 6 (K): C 177.140 177.140 176.600 0.540 RESID 6 (K): CA 54.520 54.520 55.307 -0.787 RESID 6 (K): CB 35.050 35.050 33.784 1.266 RESID 6 (K): H 8.820 8.820 9.016 -0.196 RESID 7 (T): N 115.400 115.400 115.090 0.310 RESID 7 (T): HA 4.970 4.970 5.012 -0.042 RESID 7 (T): C 176.910 176.910 176.233 0.677 RESID 7 (T): CA 60.470 60.470 60.118 0.352 RESID 7 (T): CB 70.630 70.630 71.233 -0.603 RESID 7 (T): H 8.730 8.730 8.022 0.708 RESID 8 (L): N 121.330 121.330 123.142 -1.812 RESID 8 (L): HA 4.310 4.310 4.120 0.190 RESID 8 (L): C 178.800 178.800 176.880 1.920 RESID 8 (L): CA 57.580 57.580 57.654 -0.074 RESID 8 (L): CB 41.970 41.970 42.303 -0.333 RESID 8 (L): H 9.100 9.100 8.508 0.592 RESID 9 (T): N 105.590 105.590 107.655 -2.065 RESID 9 (T): HA 4.428 4.428 4.346 0.082 RESID 9 (T): C 175.520 175.520 176.181 -0.661 RESID 9 (T): CA 61.400 61.400 61.216 0.184 RESID 9 (T): CB 69.140 69.140 68.702 0.438 RESID 9 (T): H 7.630 7.630 7.608 0.022 RESID 10 (G): N 108.890 108.890 111.964 -3.074 RESID 10 (G): C 174.070 174.070 173.892 0.178 RESID 10 (G): CA 45.460 45.460 45.506 -0.046 RESID 10 (G): H 7.810 7.810 8.477 -0.667 RESID 11 (K): N 121.600 121.600 120.609 0.991 RESID 11 (K): HA 4.361 4.361 4.059 0.302 RESID 11 (K): C 175.940 175.940 175.595 0.345 RESID 11 (K): CA 56.280 56.280 56.752 -0.472 RESID 11 (K): CB 33.200 33.200 32.338 0.862 RESID 11 (K): H 7.280 7.280 7.485 -0.205 RESID 12 (T): N 120.440 120.440 119.184 1.256 RESID 12 (T): HA 5.046 5.046 4.262 0.784 RESID 12 (T): C 174.320 174.320 173.886 0.434 RESID 12 (T): CA 62.390 62.390 62.239 0.151 RESID 12 (T): CB 69.910 69.910 69.489 0.421 RESID 12 (T): H 8.650 8.650 8.267 0.383 RESID 13 (I): N 127.110 127.110 129.287 -2.177 RESID 13 (I): HA 4.544 4.544 4.391 0.153 RESID 13 (I): C 175.220 175.220 175.008 0.212 RESID 13 (I): CA 59.980 59.980 58.584 1.396 RESID 13 (I): CB 40.950 40.950 36.854 4.096 RESID 13 (I): H 9.450 9.450 8.506 0.944 RESID 14 (T): N 121.520 121.520 124.096 -2.576 RESID 14 (T): HA 4.964 4.964 5.043 -0.079 RESID 14 (T): C 173.790 173.790 174.115 -0.325 RESID 14 (T): CA 61.940 61.940 62.582 -0.642 RESID 14 (T): CB 69.650 69.650 69.580 0.070 RESID 14 (T): H 8.710 8.710 8.553 0.157 RESID 15 (L): N 124.800 124.800 127.188 -2.388 RESID 15 (L): HA 4.780 4.780 4.723 0.057 RESID 15 (L): C 174.670 174.670 175.613 -0.943 RESID 15 (L): CA 52.830 52.830 53.548 -0.718 RESID 15 (L): CB 47.070 47.070 44.807 2.263 RESID 15 (L): H 8.710 8.710 8.475 0.235 RESID 16 (E): N 122.160 122.160 122.412 -0.252 RESID 16 (E): HA 4.917 4.917 5.105 -0.188 RESID 16 (E): C 175.860 175.860 176.109 -0.249 RESID 16 (E): CA 54.820 54.820 55.899 -1.079 RESID 16 (E): CB 29.450 29.450 30.385 -0.935 RESID 16 (E): H 8.140 8.140 8.716 -0.576 RESID 17 (V): N 117.210 117.210 120.608 -3.398 RESID 17 (V): HA 4.714 4.714 4.631 0.083 RESID 17 (V): C 174.160 174.160 174.511 -0.351 RESID 17 (V): CA 58.430 58.430 59.213 -0.783 RESID 17 (V): CB 36.400 36.400 35.546 0.854 RESID 17 (V): H 8.900 8.900 8.736 0.164 RESID 18 (E): N 118.990 118.990 120.894 -1.904 RESID 18 (E): HA 5.079 5.079 4.756 0.323 RESID 18 (E): C 176.160 176.160 175.024 1.136 RESID 18 (E): CA 52.720 52.720 54.178 -1.458 RESID 18 (E): CB 30.310 30.310 30.023 0.287 RESID 18 (E): H 8.640 8.640 8.625 0.015 RESID 19 (P): HA 4.141 4.141 4.374 -0.233 RESID 19 (P): C 175.310 175.310 178.199 -2.889 RESID 19 (P): CA 65.470 65.470 65.544 -0.074 RESID 19 (P): CB 31.950 31.950 32.117 -0.167 RESID 20 (S): N 103.400 103.400 110.754 -7.354 RESID 20 (S): HA 4.370 4.370 4.205 0.165 RESID 20 (S): C 174.660 174.660 173.977 0.683 RESID 20 (S): CA 57.400 57.400 58.981 -1.581 RESID 20 (S): CB 63.370 63.370 62.836 0.534 RESID 20 (S): H 7.040 7.040 8.103 -1.063 RESID 21 (D): N 123.480 123.480 122.431 1.049 RESID 21 (D): HA 4.695 4.695 4.628 0.067 RESID 21 (D): C 176.360 176.360 175.514 0.846 RESID 21 (D): CA 55.700 55.700 55.191 0.509 RESID 21 (D): CB 40.800 40.800 41.475 -0.675 RESID 21 (D): H 8.030 8.030 7.507 0.523 RESID 22 (T): N 108.800 108.800 111.607 -2.807 RESID 22 (T): HA 4.920 4.920 4.524 0.396 RESID 22 (T): C 176.750 176.750 175.873 0.877 RESID 22 (T): CA 59.690 59.690 60.799 -1.109 RESID 22 (T): CB 71.200 71.200 70.757 0.443 RESID 22 (T): H 7.900 7.900 8.301 -0.401 RESID 23 (I): N 121.190 121.190 122.385 -1.195 RESID 23 (I): HA 3.657 3.657 3.811 -0.154 RESID 23 (I): C 179.040 179.040 177.432 1.608 RESID 23 (I): CA 62.260 62.260 62.686 -0.426 RESID 23 (I): CB 34.350 34.350 36.577 -2.227 RESID 23 (I): H 8.560 8.560 8.685 -0.125 RESID 24 (E): N 120.830 120.830 121.093 -0.263 RESID 24 (E): HA 3.917 3.917 3.953 -0.036 RESID 24 (E): C 178.640 178.640 178.890 -0.250 RESID 24 (E): CA 60.220 60.220 60.018 0.202 RESID 24 (E): CB 28.280 28.280 29.567 -1.286 RESID 24 (E): H 9.760 9.760 9.022 0.738 RESID 25 (N): N 120.570 120.570 118.206 2.364 RESID 25 (N): HA 4.525 4.525 4.548 -0.023 RESID 25 (N): C 178.380 178.380 177.941 0.439 RESID 25 (N): CA 56.060 56.060 56.152 -0.092 RESID 25 (N): CB 38.450 38.450 38.880 -0.430 RESID 25 (N): H 7.920 7.920 7.819 0.101 RESID 26 (V): N 121.710 121.710 121.710 0.000 RESID 26 (V): HA 3.397 3.397 3.805 -0.408 RESID 26 (V): C 177.950 177.950 177.398 0.552 RESID 26 (V): CA 67.660 67.660 64.655 3.005 RESID 26 (V): CB 30.840 30.840 31.531 -0.691 RESID 26 (V): H 8.070 8.070 7.833 0.237 RESID 27 (K): N 118.860 118.860 120.123 -1.263 RESID 27 (K): HA 4.580 4.580 4.143 0.437 RESID 27 (K): C 180.550 180.550 179.056 1.494 RESID 27 (K): CA 59.250 59.250 59.857 -0.607 RESID 27 (K): CB 33.730 33.730 32.155 1.575 RESID 27 (K): H 8.560 8.560 8.490 0.070 RESID 28 (A): N 123.440 123.440 120.976 2.464 RESID 28 (A): HA 4.160 4.160 4.017 0.143 RESID 28 (A): C 180.300 180.300 179.283 1.017 RESID 28 (A): CA 55.370 55.370 55.412 -0.042 RESID 28 (A): CB 17.710 17.710 18.448 -0.738 RESID 28 (A): H 8.060 8.060 7.896 0.164 RESID 29 (K): N 119.940 119.940 119.316 0.624 RESID 29 (K): HA 4.207 4.207 3.981 0.226 RESID 29 (K): C 180.320 180.320 179.153 1.167 RESID 29 (K): CA 59.650 59.650 59.575 0.075 RESID 29 (K): CB 33.290 33.290 32.128 1.162 RESID 29 (K): H 7.850 7.850 7.339 0.511 RESID 30 (I): N 121.080 121.080 119.975 1.105 RESID 30 (I): HA 3.507 3.507 3.589 -0.082 RESID 30 (I): C 178.310 178.310 177.591 0.719 RESID 30 (I): CA 66.150 66.150 65.226 0.924 RESID 30 (I): CB 36.800 36.800 37.374 -0.574 RESID 30 (I): H 8.280 8.280 8.141 0.139 RESID 31 (Q): N 123.490 123.490 119.451 4.039 RESID 31 (Q): HA 3.829 3.829 4.109 -0.280 RESID 31 (Q): C 178.890 178.890 177.999 0.891 RESID 31 (Q): CA 60.000 60.000 59.039 0.961 RESID 31 (Q): CB 27.720 27.720 28.486 -0.766 RESID 31 (Q): H 8.580 8.580 7.913 0.667 RESID 32 (D): N 119.360 119.360 118.881 0.479 RESID 32 (D): HA 4.354 4.354 4.459 -0.105 RESID 32 (D): C 177.250 177.250 178.083 -0.833 RESID 32 (D): CA 57.190 57.190 56.643 0.547 RESID 32 (D): CB 40.580 40.580 40.835 -0.255 RESID 32 (D): H 8.010 8.010 7.733 0.277 RESID 33 (K): N 115.130 115.130 118.898 -3.768 RESID 33 (K): HA 4.337 4.337 4.361 -0.024 RESID 33 (K): C 177.870 177.870 178.527 -0.657 RESID 33 (K): CA 58.050 58.050 57.709 0.341 RESID 33 (K): CB 34.170 34.170 33.097 1.073 RESID 33 (K): H 7.430 7.430 7.619 -0.189 RESID 34 (E): N 113.870 113.870 115.590 -1.720 RESID 34 (E): HA 4.625 4.625 4.430 0.195 RESID 34 (E): C 177.840 177.840 177.534 0.306 RESID 34 (E): CA 55.170 55.170 56.061 -0.891 RESID 34 (E): CB 32.660 32.660 31.032 1.628 RESID 34 (E): H 8.740 8.740 8.360 0.380 RESID 35 (G): N 108.650 108.650 108.679 -0.029 RESID 35 (G): C 173.960 173.960 174.121 -0.161 RESID 35 (G): CA 46.080 46.080 45.844 0.236 RESID 35 (G): H 8.530 8.530 7.922 0.608 RESID 36 (I): N 119.880 119.880 121.914 -2.034 RESID 36 (I): HA 4.445 4.445 4.407 0.038 RESID 36 (I): C 173.590 173.590 174.331 -0.741 RESID 36 (I): CA 57.750 57.750 57.946 -0.196 RESID 36 (I): CB 40.580 40.580 39.244 1.336 RESID 36 (I): H 6.150 6.150 7.698 -1.548 RESID 37 (P): HA 4.634 4.634 4.932 -0.298 RESID 37 (P): C 176.940 176.940 176.097 0.843 RESID 37 (P): CA 61.660 61.660 60.623 1.037 RESID 37 (P): CB 31.850 31.850 31.282 0.568 RESID 38 (P): HA 4.117 4.117 4.096 0.021 RESID 38 (P): C 178.320 178.320 178.893 -0.573 RESID 38 (P): CA 66.260 66.260 66.307 -0.047 RESID 38 (P): CB 32.890 32.890 31.755 1.135 RESID 39 (D): N 113.380 113.380 114.512 -1.132 RESID 39 (D): HA 4.430 4.430 4.404 0.026 RESID 39 (D): C 177.090 177.090 177.250 -0.160 RESID 39 (D): CA 55.640 55.640 56.345 -0.705 RESID 39 (D): CB 39.540 39.540 40.319 -0.779 RESID 39 (D): H 8.550 8.550 8.574 -0.024 RESID 40 (Q): N 116.780 116.780 115.565 1.215 RESID 40 (Q): HA 4.464 4.464 4.440 0.024 RESID 40 (Q): C 175.380 175.380 175.160 0.220 RESID 40 (Q): CA 55.640 55.640 54.898 0.742 RESID 40 (Q): CB 30.140 30.140 28.554 1.586 RESID 40 (Q): H 7.820 7.820 7.970 -0.150 RESID 41 (Q): N 117.720 117.720 118.806 -1.086 RESID 41 (Q): HA 4.244 4.244 4.688 -0.444 RESID 41 (Q): C 176.300 176.300 174.395 1.905 RESID 41 (Q): CA 56.470 56.470 54.889 1.581 RESID 41 (Q): CB 31.650 31.650 31.333 0.317 RESID 41 (Q): H 7.480 7.480 7.624 -0.144 RESID 42 (R): N 122.680 122.680 124.114 -1.434 RESID 42 (R): HA 4.500 4.500 4.593 -0.093 RESID 42 (R): C 174.050 174.050 174.266 -0.216 RESID 42 (R): CA 55.050 55.050 55.318 -0.268 RESID 42 (R): CB 31.750 31.750 32.502 -0.752 RESID 42 (R): H 8.530 8.530 8.050 0.480 RESID 43 (L): N 124.040 124.040 125.586 -1.546 RESID 43 (L): C 175.290 175.290 175.590 -0.300 RESID 43 (L): CA 52.980 52.980 53.598 -0.618 RESID 43 (L): CB 45.790 45.790 43.848 1.942 RESID 43 (L): H 8.820 8.820 8.731 0.089 RESID 44 (I): N 121.920 121.920 118.178 3.742 RESID 44 (I): HA 4.992 4.992 5.078 -0.086 RESID 44 (I): C 176.060 176.060 173.884 2.176 RESID 44 (I): CA 58.980 58.980 59.581 -0.601 RESID 44 (I): CB 41.420 41.420 40.886 0.534 RESID 44 (I): H 9.030 9.030 8.519 0.511 RESID 45 (F): N 125.390 125.390 128.772 -3.382 RESID 45 (F): HA 5.045 5.045 5.064 -0.019 RESID 45 (F): C 174.470 174.470 175.490 -1.020 RESID 45 (F): CA 57.020 57.020 55.844 1.176 RESID 45 (F): CB 43.760 43.760 42.928 0.832 RESID 45 (F): H 8.830 8.830 8.811 0.019 RESID 46 (A): N 132.200 132.200 129.472 2.728 RESID 46 (A): HA 3.690 3.690 3.616 0.074 RESID 46 (A): C 177.290 177.290 177.184 0.106 RESID 46 (A): CA 52.540 52.540 52.784 -0.244 RESID 46 (A): CB 16.570 16.570 16.251 0.319 RESID 46 (A): H 8.810 8.810 8.896 -0.086 RESID 47 (G): N 102.340 102.340 103.576 -1.236 RESID 47 (G): C 173.810 173.810 174.658 -0.848 RESID 47 (G): CA 45.350 45.350 45.529 -0.179 RESID 47 (G): H 8.130 8.130 8.645 -0.515 RESID 48 (K): N 121.570 121.570 123.010 -1.440 RESID 48 (K): HA 4.622 4.622 4.557 0.065 RESID 48 (K): C 174.700 174.700 175.809 -1.109 RESID 48 (K): CA 54.550 54.550 55.097 -0.547 RESID 48 (K): CB 34.530 34.530 33.313 1.216 RESID 48 (K): H 7.980 7.980 7.921 0.059 RESID 49 (Q): N 122.410 122.410 124.690 -2.280 RESID 49 (Q): HA 4.560 4.560 4.589 -0.029 RESID 49 (Q): C 175.670 175.670 175.284 0.386 RESID 49 (Q): CA 55.740 55.740 55.778 -0.038 RESID 49 (Q): CB 29.000 29.000 28.648 0.352 RESID 49 (Q): H 8.600 8.600 8.577 0.023 RESID 50 (L): N 125.520 125.520 126.450 -0.930 RESID 50 (L): HA 4.090 4.090 4.467 -0.377 RESID 50 (L): C 176.660 176.660 177.149 -0.489 RESID 50 (L): CA 54.240 54.240 54.253 -0.013 RESID 50 (L): CB 41.570 41.570 42.403 -0.833 RESID 50 (L): H 8.530 8.530 8.233 0.297 RESID 51 (E): N 122.940 122.940 122.311 0.629 RESID 51 (E): HA 4.488 4.488 4.568 -0.080 RESID 51 (E): C 175.870 175.870 177.104 -1.234 RESID 51 (E): CA 55.960 55.960 55.627 0.333 RESID 51 (E): CB 31.570 31.570 30.605 0.965 RESID 51 (E): H 8.400 8.400 9.315 -0.915 RESID 52 (D): N 120.030 120.030 125.622 -5.592 RESID 52 (D): HA 4.359 4.359 4.329 0.030 RESID 52 (D): C 177.330 177.330 177.825 -0.495 RESID 52 (D): CA 56.960 56.960 57.598 -0.638 RESID 52 (D): CB 40.850 40.850 40.537 0.313 RESID 52 (D): H 8.160 8.160 8.981 -0.821 RESID 53 (G): N 106.660 106.660 104.233 2.427 RESID 53 (G): C 174.870 174.870 174.527 0.343 RESID 53 (G): CA 45.170 45.170 44.919 0.251 RESID 53 (G): H 9.390 9.390 8.090 1.300 RESID 54 (R): N 119.050 119.050 122.234 -3.184 RESID 54 (R): HA 4.695 4.695 4.216 0.479 RESID 54 (R): C 175.350 175.350 175.493 -0.143 RESID 54 (R): CA 54.390 54.390 56.317 -1.927 RESID 54 (R): CB 32.650 32.650 30.943 1.707 RESID 54 (R): H 7.460 7.460 7.525 -0.065 RESID 55 (T): N 108.400 108.400 115.002 -6.602 RESID 55 (T): HA 5.240 5.240 4.583 0.657 RESID 55 (T): C 176.560 176.560 176.279 0.281 RESID 55 (T): CA 59.690 59.690 61.417 -1.727 RESID 55 (T): CB 72.260 72.260 70.011 2.249 RESID 55 (T): H 8.730 8.730 8.279 0.451 RESID 56 (L): N 117.920 117.920 122.883 -4.963 RESID 56 (L): HA 4.060 4.060 3.888 0.172 RESID 56 (L): C 180.810 180.810 178.789 2.021 RESID 56 (L): CA 58.710 58.710 58.783 -0.073 RESID 56 (L): CB 40.370 40.370 40.723 -0.353 RESID 56 (L): H 8.140 8.140 8.692 -0.552 RESID 57 (S): N 113.330 113.330 112.930 0.400 RESID 57 (S): HA 4.370 4.370 4.048 0.322 RESID 57 (S): C 178.310 178.310 176.513 1.797 RESID 57 (S): CA 61.080 61.080 61.317 -0.237 RESID 57 (S): CB 62.530 62.530 62.540 -0.010 RESID 57 (S): H 8.470 8.470 7.923 0.547 RESID 58 (D): N 124.190 124.190 123.278 0.912 RESID 58 (D): HA 4.296 4.296 4.378 -0.082 RESID 58 (D): C 177.400 177.400 177.280 0.120 RESID 58 (D): CA 57.180 57.180 56.520 0.660 RESID 58 (D): CB 40.100 40.100 40.808 -0.708 RESID 58 (D): H 7.930 7.930 7.925 0.005 RESID 59 (Y): N 115.510 115.510 115.624 -0.114 RESID 59 (Y): HA 4.670 4.670 4.650 0.020 RESID 59 (Y): C 174.700 174.700 174.563 0.137 RESID 59 (Y): CA 58.250 58.250 57.772 0.478 RESID 59 (Y): CB 40.070 40.070 37.821 2.249 RESID 59 (Y): H 7.250 7.250 7.504 -0.254 RESID 60 (N): N 115.900 115.900 114.319 1.581 RESID 60 (N): HA 4.355 4.355 4.394 -0.039 RESID 60 (N): C 174.340 174.340 174.694 -0.354 RESID 60 (N): CA 54.120 54.120 53.842 0.278 RESID 60 (N): CB 37.410 37.410 36.684 0.726 RESID 60 (N): H 8.150 8.150 7.740 0.410 RESID 61 (I): N 118.600 118.600 120.049 -1.449 RESID 61 (I): HA 3.393 3.393 3.632 -0.239 RESID 61 (I): C 174.610 174.610 175.432 -0.822 RESID 61 (I): CA 62.420 62.420 61.721 0.699 RESID 61 (I): CB 36.740 36.740 35.564 1.176 RESID 61 (I): H 7.250 7.250 8.256 -1.006 RESID 62 (Q): N 124.740 124.740 125.308 -0.568 RESID 62 (Q): HA 4.506 4.506 4.604 -0.098 RESID 62 (Q): C 175.970 175.970 175.803 0.167 RESID 62 (Q): CA 53.660 53.660 53.615 0.045 RESID 62 (Q): CB 31.650 31.650 30.730 0.920 RESID 62 (Q): H 7.610 7.610 7.704 -0.094 RESID 63 (K): N 120.300 120.300 120.726 -0.426 RESID 63 (K): HA 4.001 4.001 4.168 -0.167 RESID 63 (K): C 175.810 175.810 176.425 -0.615 RESID 63 (K): CA 57.790 57.790 57.035 0.755 RESID 63 (K): CB 32.650 32.650 31.950 0.701 RESID 63 (K): H 8.490 8.490 8.464 0.026 RESID 64 (E): N 113.950 113.950 118.657 -4.707 RESID 64 (E): HA 3.465 3.465 3.569 -0.104 RESID 64 (E): C 175.250 175.250 174.946 0.304 RESID 64 (E): CA 57.890 57.890 57.058 0.832 RESID 64 (E): CB 25.900 25.900 27.718 -1.818 RESID 64 (E): H 9.280 9.280 8.658 0.622 RESID 65 (S): N 114.730 114.730 115.137 -0.407 RESID 65 (S): HA 4.640 4.640 4.639 0.001 RESID 65 (S): C 172.160 172.160 173.687 -1.527 RESID 65 (S): CA 60.890 60.890 59.471 1.419 RESID 65 (S): CB 64.910 64.910 64.435 0.475 RESID 65 (S): H 7.670 7.670 7.544 0.126 RESID 66 (T): N 117.110 117.110 121.257 -4.147 RESID 66 (T): HA 5.270 5.270 5.172 0.098 RESID 66 (T): C 173.950 173.950 173.914 0.036 RESID 66 (T): CA 62.340 62.340 61.707 0.633 RESID 66 (T): CB 70.080 70.080 70.663 -0.583 RESID 66 (T): H 8.730 8.730 8.593 0.137 RESID 67 (L): N 127.110 127.110 126.840 0.270 RESID 67 (L): HA 5.060 5.060 5.073 -0.013 RESID 67 (L): C 175.770 175.770 175.663 0.107 RESID 67 (L): CA 53.900 53.900 53.351 0.549 RESID 67 (L): CB 44.260 44.260 44.663 -0.403 RESID 67 (L): H 9.410 9.410 8.790 0.620 RESID 68 (H): N 118.380 118.380 119.445 -1.065 RESID 68 (H): HA 5.240 5.240 5.333 -0.093 RESID 68 (H): C 173.150 173.150 174.637 -1.487 RESID 68 (H): CA 55.000 55.000 54.423 0.577 RESID 68 (H): CB 30.530 30.530 30.864 -0.334 RESID 68 (H): H 9.230 9.230 8.508 0.722 RESID 69 (L): N 124.460 124.460 128.669 -4.209 RESID 69 (L): HA 5.190 5.190 5.036 0.154 RESID 69 (L): C 175.270 175.270 174.995 0.275 RESID 69 (L): CA 53.890 53.890 54.333 -0.443 RESID 69 (L): CB 44.380 44.380 43.008 1.372 RESID 69 (L): H 8.340 8.340 8.216 0.124 RESID 70 (V): N 126.940 126.940 125.791 1.149 RESID 70 (V): HA 4.350 4.350 4.599 -0.249 RESID 70 (V): C 174.000 174.000 173.797 0.203 RESID 70 (V): CA 60.800 60.800 59.959 0.841 RESID 70 (V): CB 34.910 34.910 35.362 -0.452 RESID 70 (V): H 9.200 9.200 8.359 0.841 RESID 71 (L): N 123.130 123.130 127.450 -4.320 RESID 71 (L): HA 5.060 5.060 4.544 0.516 RESID 71 (L): C 177.830 177.830 177.189 0.641 RESID 71 (L): CA 53.940 53.940 54.751 -0.811 RESID 71 (L): CB 42.850 42.850 42.217 0.633 RESID 71 (L): H 8.120 8.120 8.331 -0.211 RESID 72 (R): N 123.490 123.490 124.691 -1.201 RESID 72 (R): HA 4.301 4.301 4.346 -0.045 RESID 72 (R): C 175.350 175.350 175.695 -0.345 RESID 72 (R): CA 55.610 55.610 56.056 -0.446 RESID 72 (R): CB 31.350 31.350 31.127 0.223 RESID 72 (R): H 8.580 8.580 8.120 0.460 N HA C CA CB H RESID 3 (I): -0.208 -0.005 -1.304 0.092 1.008 0.076 RESID 4 (F): -1.123 0.514 0.236 -0.269 0.316 0.494 RESID 5 (V): -3.237 0.134 -0.560 -0.859 1.355 0.170 RESID 6 (K): -1.330 0.674 0.540 -0.787 1.266 -0.196 RESID 7 (T): 0.310 -0.042 0.677 0.352 -0.603 0.708 RESID 8 (L): -1.812 0.190 1.920 -0.074 -0.333 0.592 RESID 9 (T): -2.065 0.082 -0.661 0.184 0.438 0.022 RESID 10 (G): -3.074 ----- 0.178 -0.046 ----- -0.667 RESID 11 (K): 0.991 0.302 0.345 -0.472 0.862 -0.205 RESID 12 (T): 1.256 0.784 0.434 0.151 0.421 0.383 RESID 13 (I): -2.177 0.153 0.212 1.396 4.096 0.944 RESID 14 (T): -2.576 -0.079 -0.325 -0.642 0.070 0.157 RESID 15 (L): -2.388 0.057 -0.943 -0.718 2.263 0.235 RESID 16 (E): -0.252 -0.188 -0.249 -1.079 -0.935 -0.576 RESID 17 (V): -3.398 0.083 -0.351 -0.783 0.854 0.164 RESID 18 (E): -1.904 0.323 1.136 -1.458 0.287 0.015 RESID 19 (P): ----- -0.233 -2.889 -0.074 -0.167 ----- RESID 20 (S): -7.354 0.165 0.683 -1.581 0.534 -1.063 RESID 21 (D): 1.049 0.067 0.846 0.509 -0.675 0.523 RESID 22 (T): -2.807 0.396 0.877 -1.109 0.443 -0.401 RESID 23 (I): -1.195 -0.154 1.608 -0.426 -2.227 -0.125 RESID 24 (E): -0.263 -0.036 -0.250 0.202 -1.286 0.738 RESID 25 (N): 2.364 -0.023 0.439 -0.092 -0.430 0.101 RESID 26 (V): 0.000 -0.408 0.552 3.005 -0.691 0.237 RESID 27 (K): -1.263 0.437 1.494 -0.607 1.575 0.070 RESID 28 (A): 2.464 0.143 1.017 -0.042 -0.738 0.164 RESID 29 (K): 0.624 0.226 1.167 0.075 1.162 0.511 RESID 30 (I): 1.105 -0.082 0.719 0.924 -0.574 0.139 RESID 31 (Q): 4.039 -0.280 0.891 0.961 -0.766 0.667 RESID 32 (D): 0.479 -0.105 -0.833 0.547 -0.255 0.277 RESID 33 (K): -3.768 -0.024 -0.657 0.341 1.073 -0.189 RESID 34 (E): -1.720 0.195 0.306 -0.891 1.628 0.380 RESID 35 (G): -0.029 ----- -0.161 0.236 ----- 0.608 RESID 36 (I): -2.034 0.038 -0.741 -0.196 1.336 -1.548 RESID 37 (P): ----- -0.298 0.843 1.037 0.568 ----- RESID 38 (P): ----- 0.021 -0.573 -0.047 1.135 ----- RESID 39 (D): -1.132 0.026 -0.160 -0.705 -0.779 -0.024 RESID 40 (Q): 1.215 0.024 0.220 0.742 1.586 -0.150 RESID 41 (Q): -1.086 -0.444 1.905 1.581 0.317 -0.144 RESID 42 (R): -1.434 -0.093 -0.216 -0.268 -0.752 0.480 RESID 43 (L): -1.546 ----- -0.300 -0.618 1.942 0.089 RESID 44 (I): 3.742 -0.086 2.176 -0.601 0.534 0.511 RESID 45 (F): -3.382 -0.019 -1.020 1.176 0.832 0.019 RESID 46 (A): 2.728 0.074 0.106 -0.244 0.319 -0.086 RESID 47 (G): -1.236 ----- -0.848 -0.179 ----- -0.515 RESID 48 (K): -1.440 0.065 -1.109 -0.547 1.216 0.059 RESID 49 (Q): -2.280 -0.029 0.386 -0.038 0.352 0.023 RESID 50 (L): -0.930 -0.377 -0.489 -0.013 -0.833 0.297 RESID 51 (E): 0.629 -0.080 -1.234 0.333 0.965 -0.915 RESID 52 (D): -5.592 0.030 -0.495 -0.638 0.313 -0.821 RESID 53 (G): 2.427 ----- 0.343 0.251 ----- 1.300 RESID 54 (R): -3.184 0.479 -0.143 -1.927 1.707 -0.065 RESID 55 (T): -6.602 0.657 0.281 -1.727 2.249 0.451 RESID 56 (L): -4.963 0.172 2.021 -0.073 -0.353 -0.552 RESID 57 (S): 0.400 0.322 1.797 -0.237 -0.010 0.547 RESID 58 (D): 0.912 -0.082 0.120 0.660 -0.708 0.005 RESID 59 (Y): -0.114 0.020 0.137 0.478 2.249 -0.254 RESID 60 (N): 1.581 -0.039 -0.354 0.278 0.726 0.410 RESID 61 (I): -1.449 -0.239 -0.822 0.699 1.176 -1.006 RESID 62 (Q): -0.568 -0.098 0.167 0.045 0.920 -0.094 RESID 63 (K): -0.426 -0.167 -0.615 0.755 0.701 0.026 RESID 64 (E): -4.707 -0.104 0.304 0.832 -1.818 0.622 RESID 65 (S): -0.407 0.001 -1.527 1.419 0.475 0.126 RESID 66 (T): -4.147 0.098 0.036 0.633 -0.583 0.137 RESID 67 (L): 0.270 -0.013 0.107 0.549 -0.403 0.620 RESID 68 (H): -1.065 -0.093 -1.487 0.577 -0.334 0.722 RESID 69 (L): -4.209 0.154 0.275 -0.443 1.372 0.124 RESID 70 (V): 1.149 -0.249 0.203 0.841 -0.452 0.841 RESID 71 (L): -4.320 0.516 0.641 -0.811 0.633 -0.211 RESID 72 (R): -1.201 -0.045 -0.345 -0.446 0.223 0.460 DATA CS_STAT_INFO N RMS: 2.611 ppm Count: 68 Average Difference: 1.005 +/- 2.428 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 74 Average Difference: -0.079 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.926 ppm Count: 71 Average Difference: -0.109 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 0.818 ppm Count: 71 Average Difference: -0.009 +/- 0.824 ppm DATA CS_STAT_INFO CB RMS: 1.164 ppm Count: 67 Average Difference: -0.367 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 68 Average Difference: -0.105 +/- 0.509 ppm ############################################################################ For conformer 87: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.698 0.522 RESID 2 (Q): HA 5.249 5.249 5.233 0.016 RESID 2 (Q): C 175.920 175.920 174.771 1.149 RESID 2 (Q): CA 55.080 55.080 54.844 0.236 RESID 2 (Q): CB 30.760 30.760 30.639 0.121 RESID 2 (Q): H 8.900 8.900 8.459 0.441 RESID 3 (I): N 115.340 115.340 119.507 -4.167 RESID 3 (I): HA 4.213 4.213 4.466 -0.253 RESID 3 (I): C 172.450 172.450 173.679 -1.229 RESID 3 (I): CA 59.570 59.570 58.885 0.686 RESID 3 (I): CB 42.210 42.210 41.275 0.935 RESID 3 (I): H 8.320 8.320 8.791 -0.471 RESID 4 (F): N 118.110 118.110 119.950 -1.840 RESID 4 (F): HA 5.630 5.630 5.234 0.396 RESID 4 (F): C 175.320 175.320 175.702 -0.382 RESID 4 (F): CA 55.210 55.210 55.541 -0.331 RESID 4 (F): CB 41.480 41.480 41.086 0.394 RESID 4 (F): H 8.610 8.610 8.562 0.048 RESID 5 (V): N 121.000 121.000 121.724 -0.724 RESID 5 (V): HA 4.725 4.725 4.765 -0.040 RESID 5 (V): C 174.870 174.870 174.710 0.160 RESID 5 (V): CA 60.620 60.620 61.470 -0.850 RESID 5 (V): CB 34.230 34.230 34.194 0.036 RESID 5 (V): H 9.300 9.300 9.010 0.290 RESID 6 (K): N 127.520 127.520 129.507 -1.987 RESID 6 (K): HA 5.367 5.367 4.995 0.372 RESID 6 (K): C 177.140 177.140 175.720 1.420 RESID 6 (K): CA 54.520 54.520 54.193 0.327 RESID 6 (K): CB 35.050 35.050 34.287 0.763 RESID 6 (K): H 8.820 8.820 9.204 -0.384 RESID 7 (T): N 115.400 115.400 117.151 -1.751 RESID 7 (T): HA 4.970 4.970 4.537 0.433 RESID 7 (T): C 176.910 176.910 176.961 -0.051 RESID 7 (T): CA 60.470 60.470 60.464 0.006 RESID 7 (T): CB 70.630 70.630 70.551 0.079 RESID 7 (T): H 8.730 8.730 8.762 -0.032 RESID 8 (L): N 121.330 121.330 119.984 1.346 RESID 8 (L): HA 4.310 4.310 4.267 0.043 RESID 8 (L): C 178.800 178.800 177.584 1.216 RESID 8 (L): CA 57.580 57.580 57.648 -0.068 RESID 8 (L): CB 41.970 41.970 41.464 0.506 RESID 8 (L): H 9.100 9.100 8.537 0.563 RESID 9 (T): N 105.590 105.590 109.929 -4.339 RESID 9 (T): HA 4.428 4.428 4.324 0.104 RESID 9 (T): C 175.520 175.520 175.777 -0.257 RESID 9 (T): CA 61.400 61.400 62.051 -0.651 RESID 9 (T): CB 69.140 69.140 69.667 -0.527 RESID 9 (T): H 7.630 7.630 7.665 -0.035 RESID 10 (G): N 108.890 108.890 111.365 -2.475 RESID 10 (G): C 174.070 174.070 173.941 0.129 RESID 10 (G): CA 45.460 45.460 44.801 0.659 RESID 10 (G): H 7.810 7.810 7.776 0.034 RESID 11 (K): N 121.600 121.600 122.128 -0.528 RESID 11 (K): HA 4.361 4.361 4.206 0.155 RESID 11 (K): C 175.940 175.940 175.257 0.683 RESID 11 (K): CA 56.280 56.280 57.062 -0.782 RESID 11 (K): CB 33.200 33.200 33.507 -0.307 RESID 11 (K): H 7.280 7.280 7.548 -0.268 RESID 12 (T): N 120.440 120.440 117.499 2.941 RESID 12 (T): HA 5.046 5.046 5.261 -0.215 RESID 12 (T): C 174.320 174.320 174.445 -0.125 RESID 12 (T): CA 62.390 62.390 61.433 0.957 RESID 12 (T): CB 69.910 69.910 70.582 -0.672 RESID 12 (T): H 8.650 8.650 8.242 0.408 RESID 13 (I): N 127.110 127.110 128.895 -1.785 RESID 13 (I): HA 4.544 4.544 4.373 0.171 RESID 13 (I): C 175.220 175.220 175.027 0.193 RESID 13 (I): CA 59.980 59.980 60.449 -0.469 RESID 13 (I): CB 40.950 40.950 38.828 2.122 RESID 13 (I): H 9.450 9.450 9.231 0.219 RESID 14 (T): N 121.520 121.520 124.100 -2.580 RESID 14 (T): HA 4.964 4.964 4.884 0.080 RESID 14 (T): C 173.790 173.790 173.710 0.080 RESID 14 (T): CA 61.940 61.940 63.283 -1.343 RESID 14 (T): CB 69.650 69.650 69.689 -0.039 RESID 14 (T): H 8.710 8.710 8.798 -0.088 RESID 15 (L): N 124.800 124.800 126.155 -1.355 RESID 15 (L): HA 4.780 4.780 4.754 0.026 RESID 15 (L): C 174.670 174.670 174.732 -0.062 RESID 15 (L): CA 52.830 52.830 53.808 -0.978 RESID 15 (L): CB 47.070 47.070 45.995 1.075 RESID 15 (L): H 8.710 8.710 8.600 0.110 RESID 16 (E): N 122.160 122.160 122.649 -0.489 RESID 16 (E): HA 4.917 4.917 5.315 -0.398 RESID 16 (E): C 175.860 175.860 175.752 0.108 RESID 16 (E): CA 54.820 54.820 55.080 -0.260 RESID 16 (E): CB 29.450 29.450 31.455 -2.005 RESID 16 (E): H 8.140 8.140 8.490 -0.350 RESID 17 (V): N 117.210 117.210 118.275 -1.065 RESID 17 (V): HA 4.714 4.714 4.766 -0.052 RESID 17 (V): C 174.160 174.160 174.431 -0.271 RESID 17 (V): CA 58.430 58.430 59.444 -1.014 RESID 17 (V): CB 36.400 36.400 35.560 0.840 RESID 17 (V): H 8.900 8.900 8.818 0.082 RESID 18 (E): N 118.990 118.990 118.734 0.256 RESID 18 (E): HA 5.079 5.079 4.881 0.198 RESID 18 (E): C 176.160 176.160 174.790 1.370 RESID 18 (E): CA 52.720 52.720 52.903 -0.183 RESID 18 (E): CB 30.310 30.310 32.538 -2.228 RESID 18 (E): H 8.640 8.640 9.399 -0.759 RESID 19 (P): HA 4.141 4.141 4.484 -0.343 RESID 19 (P): C 175.310 175.310 177.631 -2.321 RESID 19 (P): CA 65.470 65.470 64.677 0.794 RESID 19 (P): CB 31.950 31.950 32.033 -0.083 RESID 20 (S): N 103.400 103.400 112.741 -9.341 RESID 20 (S): HA 4.370 4.370 4.283 0.087 RESID 20 (S): C 174.660 174.660 174.879 -0.219 RESID 20 (S): CA 57.400 57.400 59.705 -2.305 RESID 20 (S): CB 63.370 63.370 63.053 0.317 RESID 20 (S): H 7.040 7.040 7.975 -0.935 RESID 21 (D): N 123.480 123.480 122.016 1.464 RESID 21 (D): HA 4.695 4.695 4.514 0.181 RESID 21 (D): C 176.360 176.360 176.116 0.244 RESID 21 (D): CA 55.700 55.700 56.319 -0.619 RESID 21 (D): CB 40.800 40.800 41.778 -0.978 RESID 21 (D): H 8.030 8.030 8.064 -0.034 RESID 22 (T): N 108.800 108.800 111.903 -3.103 RESID 22 (T): HA 4.920 4.920 4.818 0.102 RESID 22 (T): C 176.750 176.750 176.355 0.395 RESID 22 (T): CA 59.690 59.690 61.340 -1.650 RESID 22 (T): CB 71.200 71.200 70.945 0.255 RESID 22 (T): H 7.900 7.900 8.110 -0.210 RESID 23 (I): N 121.190 121.190 122.822 -1.632 RESID 23 (I): HA 3.657 3.657 3.724 -0.067 RESID 23 (I): C 179.040 179.040 177.894 1.146 RESID 23 (I): CA 62.260 62.260 62.951 -0.691 RESID 23 (I): CB 34.350 34.350 36.513 -2.163 RESID 23 (I): H 8.560 8.560 8.966 -0.406 RESID 24 (E): N 120.830 120.830 120.745 0.085 RESID 24 (E): HA 3.917 3.917 3.894 0.023 RESID 24 (E): C 178.640 178.640 178.204 0.436 RESID 24 (E): CA 60.220 60.220 60.185 0.035 RESID 24 (E): CB 28.280 28.280 29.423 -1.143 RESID 24 (E): H 9.760 9.760 8.528 1.232 RESID 25 (N): N 120.570 120.570 118.080 2.490 RESID 25 (N): HA 4.525 4.525 4.532 -0.007 RESID 25 (N): C 178.380 178.380 178.112 0.268 RESID 25 (N): CA 56.060 56.060 55.521 0.539 RESID 25 (N): CB 38.450 38.450 38.687 -0.237 RESID 25 (N): H 7.920 7.920 7.698 0.222 RESID 26 (V): N 121.710 121.710 122.102 -0.392 RESID 26 (V): HA 3.397 3.397 3.438 -0.041 RESID 26 (V): C 177.950 177.950 177.436 0.514 RESID 26 (V): CA 67.660 67.660 67.379 0.281 RESID 26 (V): CB 30.840 30.840 31.387 -0.547 RESID 26 (V): H 8.070 8.070 8.478 -0.408 RESID 27 (K): N 118.860 118.860 119.360 -0.500 RESID 27 (K): HA 4.580 4.580 3.992 0.588 RESID 27 (K): C 180.550 180.550 178.935 1.615 RESID 27 (K): CA 59.250 59.250 59.674 -0.424 RESID 27 (K): CB 33.730 33.730 32.179 1.550 RESID 27 (K): H 8.560 8.560 7.693 0.867 RESID 28 (A): N 123.440 123.440 120.784 2.656 RESID 28 (A): HA 4.160 4.160 4.049 0.111 RESID 28 (A): C 180.300 180.300 178.838 1.462 RESID 28 (A): CA 55.370 55.370 55.096 0.274 RESID 28 (A): CB 17.710 17.710 18.436 -0.726 RESID 28 (A): H 8.060 8.060 8.393 -0.333 RESID 29 (K): N 119.940 119.940 119.198 0.742 RESID 29 (K): HA 4.207 4.207 4.078 0.129 RESID 29 (K): C 180.320 180.320 178.916 1.404 RESID 29 (K): CA 59.650 59.650 59.018 0.632 RESID 29 (K): CB 33.290 33.290 32.296 0.994 RESID 29 (K): H 7.850 7.850 7.486 0.364 RESID 30 (I): N 121.080 121.080 121.303 -0.223 RESID 30 (I): HA 3.507 3.507 3.490 0.017 RESID 30 (I): C 178.310 178.310 177.620 0.690 RESID 30 (I): CA 66.150 66.150 65.729 0.421 RESID 30 (I): CB 36.800 36.800 37.333 -0.533 RESID 30 (I): H 8.280 8.280 7.793 0.487 RESID 31 (Q): N 123.490 123.490 119.761 3.729 RESID 31 (Q): HA 3.829 3.829 4.095 -0.266 RESID 31 (Q): C 178.890 178.890 178.501 0.389 RESID 31 (Q): CA 60.000 60.000 58.957 1.043 RESID 31 (Q): CB 27.720 27.720 28.558 -0.838 RESID 31 (Q): H 8.580 8.580 8.085 0.495 RESID 32 (D): N 119.360 119.360 119.418 -0.058 RESID 32 (D): HA 4.354 4.354 4.403 -0.049 RESID 32 (D): C 177.250 177.250 178.051 -0.801 RESID 32 (D): CA 57.190 57.190 56.838 0.352 RESID 32 (D): CB 40.580 40.580 40.867 -0.287 RESID 32 (D): H 8.010 8.010 7.981 0.029 RESID 33 (K): N 115.130 115.130 118.914 -3.784 RESID 33 (K): HA 4.337 4.337 4.189 0.148 RESID 33 (K): C 177.870 177.870 178.281 -0.411 RESID 33 (K): CA 58.050 58.050 58.233 -0.183 RESID 33 (K): CB 34.170 34.170 33.414 0.756 RESID 33 (K): H 7.430 7.430 7.744 -0.314 RESID 34 (E): N 113.870 113.870 114.671 -0.801 RESID 34 (E): HA 4.625 4.625 4.416 0.209 RESID 34 (E): C 177.840 177.840 176.951 0.889 RESID 34 (E): CA 55.170 55.170 56.038 -0.868 RESID 34 (E): CB 32.660 32.660 30.725 1.935 RESID 34 (E): H 8.740 8.740 8.090 0.650 RESID 35 (G): N 108.650 108.650 109.292 -0.642 RESID 35 (G): C 173.960 173.960 174.488 -0.528 RESID 35 (G): CA 46.080 46.080 46.031 0.049 RESID 35 (G): H 8.530 8.530 7.993 0.537 RESID 36 (I): N 119.880 119.880 120.674 -0.794 RESID 36 (I): HA 4.445 4.445 4.270 0.175 RESID 36 (I): C 173.590 173.590 174.428 -0.838 RESID 36 (I): CA 57.750 57.750 58.083 -0.333 RESID 36 (I): CB 40.580 40.580 38.038 2.542 RESID 36 (I): H 6.150 6.150 7.434 -1.284 RESID 37 (P): HA 4.634 4.634 4.739 -0.105 RESID 37 (P): C 176.940 176.940 176.317 0.623 RESID 37 (P): CA 61.660 61.660 61.557 0.103 RESID 37 (P): CB 31.850 31.850 31.367 0.483 RESID 38 (P): HA 4.117 4.117 4.388 -0.271 RESID 38 (P): C 178.320 178.320 177.524 0.796 RESID 38 (P): CA 66.260 66.260 64.576 1.684 RESID 38 (P): CB 32.890 32.890 32.170 0.720 RESID 39 (D): N 113.380 113.380 117.092 -3.712 RESID 39 (D): HA 4.430 4.430 4.435 -0.005 RESID 39 (D): C 177.090 177.090 175.516 1.574 RESID 39 (D): CA 55.640 55.640 55.434 0.205 RESID 39 (D): CB 39.540 39.540 39.392 0.147 RESID 39 (D): H 8.550 8.550 8.882 -0.332 RESID 40 (Q): N 116.780 116.780 115.891 0.889 RESID 40 (Q): HA 4.464 4.464 4.540 -0.076 RESID 40 (Q): C 175.380 175.380 175.775 -0.395 RESID 40 (Q): CA 55.640 55.640 54.913 0.727 RESID 40 (Q): CB 30.140 30.140 29.709 0.430 RESID 40 (Q): H 7.820 7.820 7.698 0.122 RESID 41 (Q): N 117.720 117.720 121.357 -3.637 RESID 41 (Q): HA 4.244 4.244 4.365 -0.121 RESID 41 (Q): C 176.300 176.300 175.083 1.217 RESID 41 (Q): CA 56.470 56.470 55.860 0.610 RESID 41 (Q): CB 31.650 31.650 28.495 3.155 RESID 41 (Q): H 7.480 7.480 7.498 -0.018 RESID 42 (R): N 122.680 122.680 124.479 -1.799 RESID 42 (R): HA 4.500 4.500 4.469 0.031 RESID 42 (R): C 174.050 174.050 175.054 -1.004 RESID 42 (R): CA 55.050 55.050 55.724 -0.674 RESID 42 (R): CB 31.750 31.750 31.922 -0.171 RESID 42 (R): H 8.530 8.530 7.943 0.587 RESID 43 (L): N 124.040 124.040 124.971 -0.931 RESID 43 (L): C 175.290 175.290 176.004 -0.714 RESID 43 (L): CA 52.980 52.980 53.572 -0.592 RESID 43 (L): CB 45.790 45.790 43.710 2.080 RESID 43 (L): H 8.820 8.820 8.737 0.083 RESID 44 (I): N 121.920 121.920 121.444 0.476 RESID 44 (I): HA 4.992 4.992 5.271 -0.279 RESID 44 (I): C 176.060 176.060 174.490 1.570 RESID 44 (I): CA 58.980 58.980 60.167 -1.187 RESID 44 (I): CB 41.420 41.420 42.614 -1.194 RESID 44 (I): H 9.030 9.030 8.090 0.940 RESID 45 (F): N 125.390 125.390 126.113 -0.723 RESID 45 (F): HA 5.045 5.045 4.980 0.065 RESID 45 (F): C 174.470 174.470 174.279 0.191 RESID 45 (F): CA 57.020 57.020 56.756 0.264 RESID 45 (F): CB 43.760 43.760 42.814 0.946 RESID 45 (F): H 8.830 8.830 8.611 0.219 RESID 46 (A): N 132.200 132.200 128.215 3.985 RESID 46 (A): HA 3.690 3.690 3.714 -0.024 RESID 46 (A): C 177.290 177.290 177.926 -0.636 RESID 46 (A): CA 52.540 52.540 52.917 -0.377 RESID 46 (A): CB 16.570 16.570 16.621 -0.051 RESID 46 (A): H 8.810 8.810 9.016 -0.206 RESID 47 (G): N 102.340 102.340 104.233 -1.893 RESID 47 (G): C 173.810 173.810 174.256 -0.446 RESID 47 (G): CA 45.350 45.350 44.995 0.355 RESID 47 (G): H 8.130 8.130 8.582 -0.452 RESID 48 (K): N 121.570 121.570 121.707 -0.137 RESID 48 (K): HA 4.622 4.622 4.594 0.028 RESID 48 (K): C 174.700 174.700 175.513 -0.813 RESID 48 (K): CA 54.550 54.550 54.785 -0.235 RESID 48 (K): CB 34.530 34.530 33.436 1.094 RESID 48 (K): H 7.980 7.980 7.990 -0.010 RESID 49 (Q): N 122.410 122.410 125.233 -2.823 RESID 49 (Q): HA 4.560 4.560 4.568 -0.008 RESID 49 (Q): C 175.670 175.670 175.315 0.355 RESID 49 (Q): CA 55.740 55.740 55.969 -0.229 RESID 49 (Q): CB 29.000 29.000 29.708 -0.708 RESID 49 (Q): H 8.600 8.600 8.545 0.055 RESID 50 (L): N 125.520 125.520 124.555 0.965 RESID 50 (L): HA 4.090 4.090 4.291 -0.201 RESID 50 (L): C 176.660 176.660 175.462 1.198 RESID 50 (L): CA 54.240 54.240 53.240 1.000 RESID 50 (L): CB 41.570 41.570 43.015 -1.445 RESID 50 (L): H 8.530 8.530 8.690 -0.160 RESID 51 (E): N 122.940 122.940 122.916 0.024 RESID 51 (E): HA 4.488 4.488 4.455 0.033 RESID 51 (E): C 175.870 175.870 176.692 -0.822 RESID 51 (E): CA 55.960 55.960 55.084 0.876 RESID 51 (E): CB 31.570 31.570 32.014 -0.444 RESID 51 (E): H 8.400 8.400 7.981 0.419 RESID 52 (D): N 120.030 120.030 126.523 -6.493 RESID 52 (D): HA 4.359 4.359 4.433 -0.074 RESID 52 (D): C 177.330 177.330 177.352 -0.022 RESID 52 (D): CA 56.960 56.960 56.504 0.456 RESID 52 (D): CB 40.850 40.850 40.613 0.237 RESID 52 (D): H 8.160 8.160 8.720 -0.559 RESID 53 (G): N 106.660 106.660 104.890 1.770 RESID 53 (G): C 174.870 174.870 174.237 0.633 RESID 53 (G): CA 45.170 45.170 45.083 0.087 RESID 53 (G): H 9.390 9.390 8.561 0.829 RESID 54 (R): N 119.050 119.050 119.397 -0.347 RESID 54 (R): HA 4.695 4.695 4.715 -0.020 RESID 54 (R): C 175.350 175.350 174.807 0.543 RESID 54 (R): CA 54.390 54.390 53.622 0.768 RESID 54 (R): CB 32.650 32.650 33.433 -0.783 RESID 54 (R): H 7.460 7.460 7.437 0.023 RESID 55 (T): N 108.400 108.400 112.941 -4.541 RESID 55 (T): HA 5.240 5.240 4.863 0.377 RESID 55 (T): C 176.560 176.560 176.614 -0.054 RESID 55 (T): CA 59.690 59.690 60.819 -1.129 RESID 55 (T): CB 72.260 72.260 70.251 2.009 RESID 55 (T): H 8.730 8.730 8.472 0.258 RESID 56 (L): N 117.920 117.920 122.035 -4.115 RESID 56 (L): HA 4.060 4.060 3.885 0.175 RESID 56 (L): C 180.810 180.810 178.895 1.915 RESID 56 (L): CA 58.710 58.710 58.692 0.018 RESID 56 (L): CB 40.370 40.370 40.726 -0.356 RESID 56 (L): H 8.140 8.140 8.397 -0.257 RESID 57 (S): N 113.330 113.330 114.294 -0.964 RESID 57 (S): HA 4.370 4.370 4.218 0.152 RESID 57 (S): C 178.310 178.310 176.809 1.501 RESID 57 (S): CA 61.080 61.080 61.595 -0.515 RESID 57 (S): CB 62.530 62.530 62.848 -0.318 RESID 57 (S): H 8.470 8.470 8.434 0.036 RESID 58 (D): N 124.190 124.190 123.090 1.100 RESID 58 (D): HA 4.296 4.296 4.262 0.034 RESID 58 (D): C 177.400 177.400 177.268 0.132 RESID 58 (D): CA 57.180 57.180 57.392 -0.212 RESID 58 (D): CB 40.100 40.100 40.349 -0.249 RESID 58 (D): H 7.930 7.930 7.787 0.143 RESID 59 (Y): N 115.510 115.510 113.735 1.775 RESID 59 (Y): HA 4.670 4.670 4.717 -0.047 RESID 59 (Y): C 174.700 174.700 175.131 -0.431 RESID 59 (Y): CA 58.250 58.250 57.038 1.212 RESID 59 (Y): CB 40.070 40.070 38.445 1.625 RESID 59 (Y): H 7.250 7.250 7.267 -0.017 RESID 60 (N): N 115.900 115.900 116.940 -1.040 RESID 60 (N): HA 4.355 4.355 4.409 -0.054 RESID 60 (N): C 174.340 174.340 174.874 -0.534 RESID 60 (N): CA 54.120 54.120 54.091 0.029 RESID 60 (N): CB 37.410 37.410 37.646 -0.236 RESID 60 (N): H 8.150 8.150 7.655 0.495 RESID 61 (I): N 118.600 118.600 120.549 -1.949 RESID 61 (I): HA 3.393 3.393 3.841 -0.448 RESID 61 (I): C 174.610 174.610 175.253 -0.643 RESID 61 (I): CA 62.420 62.420 62.624 -0.204 RESID 61 (I): CB 36.740 36.740 36.968 -0.228 RESID 61 (I): H 7.250 7.250 8.145 -0.895 RESID 62 (Q): N 124.740 124.740 125.884 -1.144 RESID 62 (Q): HA 4.506 4.506 4.651 -0.145 RESID 62 (Q): C 175.970 175.970 175.900 0.070 RESID 62 (Q): CA 53.660 53.660 53.858 -0.198 RESID 62 (Q): CB 31.650 31.650 31.925 -0.275 RESID 62 (Q): H 7.610 7.610 8.065 -0.455 RESID 63 (K): N 120.300 120.300 119.953 0.347 RESID 63 (K): HA 4.001 4.001 3.885 0.116 RESID 63 (K): C 175.810 175.810 177.136 -1.326 RESID 63 (K): CA 57.790 57.790 58.020 -0.230 RESID 63 (K): CB 32.650 32.650 32.130 0.520 RESID 63 (K): H 8.490 8.490 8.769 -0.279 RESID 64 (E): N 113.950 113.950 117.897 -3.947 RESID 64 (E): HA 3.465 3.465 3.707 -0.242 RESID 64 (E): C 175.250 175.250 175.753 -0.503 RESID 64 (E): CA 57.890 57.890 57.893 -0.003 RESID 64 (E): CB 25.900 25.900 28.432 -2.532 RESID 64 (E): H 9.280 9.280 8.650 0.630 RESID 65 (S): N 114.730 114.730 114.469 0.261 RESID 65 (S): HA 4.640 4.640 4.547 0.093 RESID 65 (S): C 172.160 172.160 174.123 -1.963 RESID 65 (S): CA 60.890 60.890 59.541 1.349 RESID 65 (S): CB 64.910 64.910 63.945 0.965 RESID 65 (S): H 7.670 7.670 7.600 0.070 RESID 66 (T): N 117.110 117.110 119.179 -2.069 RESID 66 (T): HA 5.270 5.270 4.880 0.390 RESID 66 (T): C 173.950 173.950 174.294 -0.344 RESID 66 (T): CA 62.340 62.340 62.717 -0.377 RESID 66 (T): CB 70.080 70.080 69.551 0.529 RESID 66 (T): H 8.730 8.730 8.477 0.253 RESID 67 (L): N 127.110 127.110 129.512 -2.402 RESID 67 (L): HA 5.060 5.060 4.492 0.568 RESID 67 (L): C 175.770 175.770 175.528 0.242 RESID 67 (L): CA 53.900 53.900 53.751 0.149 RESID 67 (L): CB 44.260 44.260 43.990 0.270 RESID 67 (L): H 9.410 9.410 9.029 0.381 RESID 68 (H): N 118.380 118.380 123.985 -5.605 RESID 68 (H): HA 5.240 5.240 5.261 -0.021 RESID 68 (H): C 173.150 173.150 173.709 -0.559 RESID 68 (H): CA 55.000 55.000 55.484 -0.485 RESID 68 (H): CB 30.530 30.530 32.742 -2.212 RESID 68 (H): H 9.230 9.230 9.043 0.187 RESID 69 (L): N 124.460 124.460 123.443 1.017 RESID 69 (L): HA 5.190 5.190 4.845 0.345 RESID 69 (L): C 175.270 175.270 173.791 1.479 RESID 69 (L): CA 53.890 53.890 54.745 -0.855 RESID 69 (L): CB 44.380 44.380 45.221 -0.841 RESID 69 (L): H 8.340 8.340 7.109 1.231 RESID 70 (V): N 126.940 126.940 126.884 0.056 RESID 70 (V): HA 4.350 4.350 4.435 -0.085 RESID 70 (V): C 174.000 174.000 174.015 -0.015 RESID 70 (V): CA 60.800 60.800 61.245 -0.445 RESID 70 (V): CB 34.910 34.910 34.082 0.828 RESID 70 (V): H 9.200 9.200 8.075 1.125 RESID 71 (L): N 123.130 123.130 128.383 -5.253 RESID 71 (L): HA 5.060 5.060 5.018 0.042 RESID 71 (L): C 177.830 177.830 176.305 1.525 RESID 71 (L): CA 53.940 53.940 53.584 0.356 RESID 71 (L): CB 42.850 42.850 44.822 -1.972 RESID 71 (L): H 8.120 8.120 8.437 -0.317 RESID 72 (R): N 123.490 123.490 120.637 2.853 RESID 72 (R): HA 4.301 4.301 4.586 -0.285 RESID 72 (R): C 175.350 175.350 174.316 1.034 RESID 72 (R): CA 55.610 55.610 55.380 0.230 RESID 72 (R): CB 31.350 31.350 30.779 0.571 RESID 72 (R): H 8.580 8.580 7.986 0.594 N HA C CA CB H RESID 3 (I): -4.167 -0.253 -1.229 0.686 0.935 -0.471 RESID 4 (F): -1.840 0.396 -0.382 -0.331 0.394 0.048 RESID 5 (V): -0.724 -0.040 0.160 -0.850 0.036 0.290 RESID 6 (K): -1.987 0.372 1.420 0.327 0.763 -0.384 RESID 7 (T): -1.751 0.433 -0.051 0.006 0.079 -0.032 RESID 8 (L): 1.346 0.043 1.216 -0.068 0.506 0.563 RESID 9 (T): -4.339 0.104 -0.257 -0.651 -0.527 -0.035 RESID 10 (G): -2.475 ----- 0.129 0.659 ----- 0.034 RESID 11 (K): -0.528 0.155 0.683 -0.782 -0.307 -0.268 RESID 12 (T): 2.941 -0.215 -0.125 0.957 -0.672 0.408 RESID 13 (I): -1.785 0.171 0.193 -0.469 2.122 0.219 RESID 14 (T): -2.580 0.080 0.080 -1.343 -0.039 -0.088 RESID 15 (L): -1.355 0.026 -0.062 -0.978 1.075 0.110 RESID 16 (E): -0.489 -0.398 0.108 -0.260 -2.005 -0.350 RESID 17 (V): -1.065 -0.052 -0.271 -1.014 0.840 0.082 RESID 18 (E): 0.256 0.198 1.370 -0.183 -2.228 -0.759 RESID 19 (P): ----- -0.343 -2.321 0.794 -0.083 ----- RESID 20 (S): -9.341 0.087 -0.219 -2.305 0.317 -0.935 RESID 21 (D): 1.464 0.181 0.244 -0.619 -0.978 -0.034 RESID 22 (T): -3.103 0.102 0.395 -1.650 0.255 -0.210 RESID 23 (I): -1.632 -0.067 1.146 -0.691 -2.163 -0.406 RESID 24 (E): 0.085 0.023 0.436 0.035 -1.143 1.232 RESID 25 (N): 2.490 -0.007 0.268 0.539 -0.237 0.222 RESID 26 (V): -0.392 -0.041 0.514 0.281 -0.547 -0.408 RESID 27 (K): -0.500 0.588 1.615 -0.424 1.550 0.867 RESID 28 (A): 2.656 0.111 1.462 0.274 -0.726 -0.333 RESID 29 (K): 0.742 0.129 1.404 0.632 0.994 0.364 RESID 30 (I): -0.223 0.017 0.690 0.421 -0.533 0.487 RESID 31 (Q): 3.729 -0.266 0.389 1.043 -0.838 0.495 RESID 32 (D): -0.058 -0.049 -0.801 0.352 -0.287 0.029 RESID 33 (K): -3.784 0.148 -0.411 -0.183 0.756 -0.314 RESID 34 (E): -0.801 0.209 0.889 -0.868 1.935 0.650 RESID 35 (G): -0.642 ----- -0.528 0.049 ----- 0.537 RESID 36 (I): -0.794 0.175 -0.838 -0.333 2.542 -1.284 RESID 37 (P): ----- -0.105 0.623 0.103 0.483 ----- RESID 38 (P): ----- -0.271 0.796 1.684 0.720 ----- RESID 39 (D): -3.712 -0.005 1.574 0.205 0.147 -0.332 RESID 40 (Q): 0.889 -0.076 -0.395 0.727 0.430 0.122 RESID 41 (Q): -3.637 -0.121 1.217 0.610 3.155 -0.018 RESID 42 (R): -1.799 0.031 -1.004 -0.674 -0.171 0.587 RESID 43 (L): -0.931 ----- -0.714 -0.592 2.080 0.083 RESID 44 (I): 0.476 -0.279 1.570 -1.187 -1.194 0.940 RESID 45 (F): -0.723 0.065 0.191 0.264 0.946 0.219 RESID 46 (A): 3.985 -0.024 -0.636 -0.377 -0.051 -0.206 RESID 47 (G): -1.893 ----- -0.446 0.355 ----- -0.452 RESID 48 (K): -0.137 0.028 -0.813 -0.235 1.094 -0.010 RESID 49 (Q): -2.823 -0.008 0.355 -0.229 -0.708 0.055 RESID 50 (L): 0.965 -0.201 1.198 1.000 -1.445 -0.160 RESID 51 (E): 0.024 0.033 -0.822 0.876 -0.444 0.419 RESID 52 (D): -6.493 -0.074 -0.022 0.456 0.237 -0.559 RESID 53 (G): 1.770 ----- 0.633 0.087 ----- 0.829 RESID 54 (R): -0.347 -0.020 0.543 0.768 -0.783 0.023 RESID 55 (T): -4.541 0.377 -0.054 -1.129 2.009 0.258 RESID 56 (L): -4.115 0.175 1.915 0.018 -0.356 -0.257 RESID 57 (S): -0.964 0.152 1.501 -0.515 -0.318 0.036 RESID 58 (D): 1.100 0.034 0.132 -0.212 -0.249 0.143 RESID 59 (Y): 1.775 -0.047 -0.431 1.212 1.625 -0.017 RESID 60 (N): -1.040 -0.054 -0.534 0.029 -0.236 0.495 RESID 61 (I): -1.949 -0.448 -0.643 -0.204 -0.228 -0.895 RESID 62 (Q): -1.144 -0.145 0.070 -0.198 -0.275 -0.455 RESID 63 (K): 0.347 0.116 -1.326 -0.230 0.520 -0.279 RESID 64 (E): -3.947 -0.242 -0.503 -0.003 -2.532 0.630 RESID 65 (S): 0.261 0.093 -1.963 1.349 0.965 0.070 RESID 66 (T): -2.069 0.390 -0.344 -0.377 0.529 0.253 RESID 67 (L): -2.402 0.568 0.242 0.149 0.270 0.381 RESID 68 (H): -5.605 -0.021 -0.559 -0.485 -2.212 0.187 RESID 69 (L): 1.017 0.345 1.479 -0.855 -0.841 1.231 RESID 70 (V): 0.056 -0.085 -0.015 -0.445 0.828 1.125 RESID 71 (L): -5.253 0.042 1.525 0.356 -1.972 -0.317 RESID 72 (R): 2.853 -0.285 1.034 0.230 0.571 0.594 DATA CS_STAT_INFO N RMS: 2.637 ppm Count: 68 Average Difference: 1.031 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 74 Average Difference: -0.057 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.909 ppm Count: 71 Average Difference: -0.195 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 0.715 ppm Count: 71 Average Difference: 0.059 +/- 0.718 ppm DATA CS_STAT_INFO CB RMS: 1.154 ppm Count: 67 Average Difference: -0.067 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 68 Average Difference: -0.081 +/- 0.497 ppm ############################################################################ For conformer 88: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 126.622 -3.402 RESID 2 (Q): HA 5.249 5.249 4.528 0.721 RESID 2 (Q): C 175.920 175.920 174.720 1.200 RESID 2 (Q): CA 55.080 55.080 56.528 -1.448 RESID 2 (Q): CB 30.760 30.760 29.644 1.116 RESID 2 (Q): H 8.900 8.900 8.387 0.513 RESID 3 (I): N 115.340 115.340 117.865 -2.525 RESID 3 (I): HA 4.213 4.213 4.405 -0.192 RESID 3 (I): C 172.450 172.450 173.948 -1.498 RESID 3 (I): CA 59.570 59.570 59.054 0.516 RESID 3 (I): CB 42.210 42.210 41.053 1.157 RESID 3 (I): H 8.320 8.320 8.604 -0.284 RESID 4 (F): N 118.110 118.110 122.024 -3.914 RESID 4 (F): HA 5.630 5.630 5.132 0.498 RESID 4 (F): C 175.320 175.320 175.421 -0.101 RESID 4 (F): CA 55.210 55.210 55.841 -0.631 RESID 4 (F): CB 41.480 41.480 40.504 0.976 RESID 4 (F): H 8.610 8.610 8.836 -0.226 RESID 5 (V): N 121.000 121.000 122.721 -1.721 RESID 5 (V): HA 4.725 4.725 4.822 -0.097 RESID 5 (V): C 174.870 174.870 174.797 0.073 RESID 5 (V): CA 60.620 60.620 61.173 -0.553 RESID 5 (V): CB 34.230 34.230 33.597 0.633 RESID 5 (V): H 9.300 9.300 9.312 -0.012 RESID 6 (K): N 127.520 127.520 129.705 -2.185 RESID 6 (K): HA 5.367 5.367 4.919 0.448 RESID 6 (K): C 177.140 177.140 175.757 1.383 RESID 6 (K): CA 54.520 54.520 55.389 -0.869 RESID 6 (K): CB 35.050 35.050 33.605 1.445 RESID 6 (K): H 8.820 8.820 8.764 0.056 RESID 7 (T): N 115.400 115.400 123.931 -8.531 RESID 7 (T): HA 4.970 4.970 4.721 0.249 RESID 7 (T): C 176.910 176.910 174.744 2.166 RESID 7 (T): CA 60.470 60.470 62.214 -1.744 RESID 7 (T): CB 70.630 70.630 68.903 1.727 RESID 7 (T): H 8.730 8.730 9.288 -0.558 RESID 8 (L): N 121.330 121.330 127.990 -6.660 RESID 8 (L): HA 4.310 4.310 4.013 0.297 RESID 8 (L): C 178.800 178.800 177.749 1.051 RESID 8 (L): CA 57.580 57.580 57.655 -0.075 RESID 8 (L): CB 41.970 41.970 41.948 0.022 RESID 8 (L): H 9.100 9.100 7.975 1.125 RESID 9 (T): N 105.590 105.590 107.753 -2.163 RESID 9 (T): HA 4.428 4.428 4.206 0.222 RESID 9 (T): C 175.520 175.520 175.551 -0.031 RESID 9 (T): CA 61.400 61.400 63.038 -1.638 RESID 9 (T): CB 69.140 69.140 68.334 0.806 RESID 9 (T): H 7.630 7.630 7.987 -0.357 RESID 10 (G): N 108.890 108.890 110.716 -1.826 RESID 10 (G): C 174.070 174.070 173.418 0.652 RESID 10 (G): CA 45.460 45.460 45.068 0.392 RESID 10 (G): H 7.810 7.810 7.921 -0.111 RESID 11 (K): N 121.600 121.600 122.796 -1.196 RESID 11 (K): HA 4.361 4.361 4.669 -0.308 RESID 11 (K): C 175.940 175.940 175.727 0.213 RESID 11 (K): CA 56.280 56.280 54.799 1.481 RESID 11 (K): CB 33.200 33.200 33.724 -0.524 RESID 11 (K): H 7.280 7.280 7.953 -0.673 RESID 12 (T): N 120.440 120.440 120.774 -0.334 RESID 12 (T): HA 5.046 5.046 4.479 0.567 RESID 12 (T): C 174.320 174.320 174.354 -0.034 RESID 12 (T): CA 62.390 62.390 62.763 -0.373 RESID 12 (T): CB 69.910 69.910 68.855 1.055 RESID 12 (T): H 8.650 8.650 8.551 0.099 RESID 13 (I): N 127.110 127.110 128.225 -1.115 RESID 13 (I): HA 4.544 4.544 4.650 -0.106 RESID 13 (I): C 175.220 175.220 175.426 -0.206 RESID 13 (I): CA 59.980 59.980 59.227 0.753 RESID 13 (I): CB 40.950 40.950 40.229 0.721 RESID 13 (I): H 9.450 9.450 9.149 0.301 RESID 14 (T): N 121.520 121.520 119.016 2.504 RESID 14 (T): HA 4.964 4.964 5.326 -0.362 RESID 14 (T): C 173.790 173.790 173.323 0.467 RESID 14 (T): CA 61.940 61.940 60.237 1.703 RESID 14 (T): CB 69.650 69.650 70.381 -0.731 RESID 14 (T): H 8.710 8.710 8.277 0.433 RESID 15 (L): N 124.800 124.800 127.021 -2.221 RESID 15 (L): HA 4.780 4.780 4.791 -0.011 RESID 15 (L): C 174.670 174.670 174.990 -0.320 RESID 15 (L): CA 52.830 52.830 53.581 -0.751 RESID 15 (L): CB 47.070 47.070 46.350 0.720 RESID 15 (L): H 8.710 8.710 8.537 0.173 RESID 16 (E): N 122.160 122.160 123.528 -1.368 RESID 16 (E): HA 4.917 4.917 4.460 0.457 RESID 16 (E): C 175.860 175.860 175.221 0.639 RESID 16 (E): CA 54.820 54.820 55.510 -0.690 RESID 16 (E): CB 29.450 29.450 30.025 -0.575 RESID 16 (E): H 8.140 8.140 8.487 -0.347 RESID 17 (V): N 117.210 117.210 120.756 -3.546 RESID 17 (V): HA 4.714 4.714 4.567 0.147 RESID 17 (V): C 174.160 174.160 174.817 -0.657 RESID 17 (V): CA 58.430 58.430 59.709 -1.279 RESID 17 (V): CB 36.400 36.400 35.776 0.624 RESID 17 (V): H 8.900 8.900 8.507 0.393 RESID 18 (E): N 118.990 118.990 121.656 -2.666 RESID 18 (E): HA 5.079 5.079 4.916 0.163 RESID 18 (E): C 176.160 176.160 176.058 0.102 RESID 18 (E): CA 52.720 52.720 52.727 -0.007 RESID 18 (E): CB 30.310 30.310 31.102 -0.793 RESID 18 (E): H 8.640 8.640 9.458 -0.818 RESID 19 (P): HA 4.141 4.141 4.262 -0.121 RESID 19 (P): C 175.310 175.310 177.221 -1.911 RESID 19 (P): CA 65.470 65.470 65.051 0.419 RESID 19 (P): CB 31.950 31.950 31.736 0.214 RESID 20 (S): N 103.400 103.400 109.938 -6.538 RESID 20 (S): HA 4.370 4.370 4.323 0.047 RESID 20 (S): C 174.660 174.660 174.407 0.253 RESID 20 (S): CA 57.400 57.400 58.347 -0.947 RESID 20 (S): CB 63.370 63.370 62.919 0.451 RESID 20 (S): H 7.040 7.040 8.304 -1.264 RESID 21 (D): N 123.480 123.480 124.201 -0.721 RESID 21 (D): HA 4.695 4.695 4.751 -0.056 RESID 21 (D): C 176.360 176.360 175.734 0.626 RESID 21 (D): CA 55.700 55.700 54.923 0.777 RESID 21 (D): CB 40.800 40.800 41.957 -1.157 RESID 21 (D): H 8.030 8.030 7.694 0.336 RESID 22 (T): N 108.800 108.800 112.943 -4.143 RESID 22 (T): HA 4.920 4.920 4.347 0.573 RESID 22 (T): C 176.750 176.750 175.939 0.811 RESID 22 (T): CA 59.690 59.690 61.506 -1.816 RESID 22 (T): CB 71.200 71.200 69.810 1.390 RESID 22 (T): H 7.900 7.900 8.451 -0.551 RESID 23 (I): N 121.190 121.190 124.494 -3.304 RESID 23 (I): HA 3.657 3.657 3.680 -0.023 RESID 23 (I): C 179.040 179.040 177.398 1.642 RESID 23 (I): CA 62.260 62.260 63.359 -1.099 RESID 23 (I): CB 34.350 34.350 36.619 -2.269 RESID 23 (I): H 8.560 8.560 8.537 0.023 RESID 24 (E): N 120.830 120.830 120.714 0.116 RESID 24 (E): HA 3.917 3.917 3.913 0.004 RESID 24 (E): C 178.640 178.640 179.183 -0.543 RESID 24 (E): CA 60.220 60.220 59.962 0.258 RESID 24 (E): CB 28.280 28.280 29.399 -1.119 RESID 24 (E): H 9.760 9.760 8.344 1.416 RESID 25 (N): N 120.570 120.570 118.020 2.550 RESID 25 (N): HA 4.525 4.525 4.490 0.035 RESID 25 (N): C 178.380 178.380 177.831 0.549 RESID 25 (N): CA 56.060 56.060 56.325 -0.265 RESID 25 (N): CB 38.450 38.450 38.736 -0.286 RESID 25 (N): H 7.920 7.920 7.911 0.009 RESID 26 (V): N 121.710 121.710 121.362 0.348 RESID 26 (V): HA 3.397 3.397 3.774 -0.377 RESID 26 (V): C 177.950 177.950 177.055 0.895 RESID 26 (V): CA 67.660 67.660 65.094 2.567 RESID 26 (V): CB 30.840 30.840 31.472 -0.632 RESID 26 (V): H 8.070 8.070 7.835 0.235 RESID 27 (K): N 118.860 118.860 120.178 -1.318 RESID 27 (K): HA 4.580 4.580 4.191 0.389 RESID 27 (K): C 180.550 180.550 178.934 1.616 RESID 27 (K): CA 59.250 59.250 59.873 -0.623 RESID 27 (K): CB 33.730 33.730 31.984 1.746 RESID 27 (K): H 8.560 8.560 8.258 0.302 RESID 28 (A): N 123.440 123.440 121.780 1.660 RESID 28 (A): HA 4.160 4.160 4.056 0.104 RESID 28 (A): C 180.300 180.300 179.539 0.761 RESID 28 (A): CA 55.370 55.370 54.983 0.387 RESID 28 (A): CB 17.710 17.710 18.166 -0.456 RESID 28 (A): H 8.060 8.060 7.769 0.291 RESID 29 (K): N 119.940 119.940 119.935 0.005 RESID 29 (K): HA 4.207 4.207 4.094 0.113 RESID 29 (K): C 180.320 180.320 178.916 1.404 RESID 29 (K): CA 59.650 59.650 58.213 1.437 RESID 29 (K): CB 33.290 33.290 31.819 1.471 RESID 29 (K): H 7.850 7.850 7.640 0.210 RESID 30 (I): N 121.080 121.080 120.370 0.710 RESID 30 (I): HA 3.507 3.507 3.588 -0.081 RESID 30 (I): C 178.310 178.310 178.067 0.243 RESID 30 (I): CA 66.150 66.150 65.938 0.212 RESID 30 (I): CB 36.800 36.800 37.068 -0.268 RESID 30 (I): H 8.280 8.280 8.362 -0.082 RESID 31 (Q): N 123.490 123.490 119.258 4.232 RESID 31 (Q): HA 3.829 3.829 4.084 -0.255 RESID 31 (Q): C 178.890 178.890 178.557 0.333 RESID 31 (Q): CA 60.000 60.000 58.868 1.132 RESID 31 (Q): CB 27.720 27.720 28.585 -0.865 RESID 31 (Q): H 8.580 8.580 8.557 0.023 RESID 32 (D): N 119.360 119.360 120.341 -0.981 RESID 32 (D): HA 4.354 4.354 4.376 -0.022 RESID 32 (D): C 177.250 177.250 178.099 -0.849 RESID 32 (D): CA 57.190 57.190 56.711 0.479 RESID 32 (D): CB 40.580 40.580 40.668 -0.088 RESID 32 (D): H 8.010 8.010 7.991 0.019 RESID 33 (K): N 115.130 115.130 118.713 -3.583 RESID 33 (K): HA 4.337 4.337 4.174 0.163 RESID 33 (K): C 177.870 177.870 178.045 -0.175 RESID 33 (K): CA 58.050 58.050 57.641 0.409 RESID 33 (K): CB 34.170 34.170 33.098 1.072 RESID 33 (K): H 7.430 7.430 8.176 -0.746 RESID 34 (E): N 113.870 113.870 115.358 -1.488 RESID 34 (E): HA 4.625 4.625 4.536 0.089 RESID 34 (E): C 177.840 177.840 176.505 1.335 RESID 34 (E): CA 55.170 55.170 56.324 -1.154 RESID 34 (E): CB 32.660 32.660 31.836 0.824 RESID 34 (E): H 8.740 8.740 7.747 0.993 RESID 35 (G): N 108.650 108.650 109.153 -0.503 RESID 35 (G): C 173.960 173.960 174.577 -0.617 RESID 35 (G): CA 46.080 46.080 45.608 0.472 RESID 35 (G): H 8.530 8.530 7.884 0.646 RESID 36 (I): N 119.880 119.880 122.576 -2.696 RESID 36 (I): HA 4.445 4.445 4.384 0.061 RESID 36 (I): C 173.590 173.590 174.480 -0.890 RESID 36 (I): CA 57.750 57.750 58.329 -0.579 RESID 36 (I): CB 40.580 40.580 38.172 2.408 RESID 36 (I): H 6.150 6.150 7.808 -1.658 RESID 37 (P): HA 4.634 4.634 5.126 -0.492 RESID 37 (P): C 176.940 176.940 176.035 0.905 RESID 37 (P): CA 61.660 61.660 60.896 0.764 RESID 37 (P): CB 31.850 31.850 31.221 0.629 RESID 38 (P): HA 4.117 4.117 4.357 -0.240 RESID 38 (P): C 178.320 178.320 176.942 1.378 RESID 38 (P): CA 66.260 66.260 64.879 1.381 RESID 38 (P): CB 32.890 32.890 31.769 1.121 RESID 39 (D): N 113.380 113.380 117.553 -4.173 RESID 39 (D): HA 4.430 4.430 4.343 0.087 RESID 39 (D): C 177.090 177.090 178.840 -1.750 RESID 39 (D): CA 55.640 55.640 57.119 -1.479 RESID 39 (D): CB 39.540 39.540 40.625 -1.085 RESID 39 (D): H 8.550 8.550 8.209 0.341 RESID 40 (Q): N 116.780 116.780 118.382 -1.602 RESID 40 (Q): HA 4.464 4.464 4.113 0.351 RESID 40 (Q): C 175.380 175.380 176.744 -1.364 RESID 40 (Q): CA 55.640 55.640 57.996 -2.356 RESID 40 (Q): CB 30.140 30.140 29.461 0.679 RESID 40 (Q): H 7.820 7.820 7.886 -0.066 RESID 41 (Q): N 117.720 117.720 118.252 -0.532 RESID 41 (Q): HA 4.244 4.244 4.306 -0.062 RESID 41 (Q): C 176.300 176.300 175.777 0.523 RESID 41 (Q): CA 56.470 56.470 56.770 -0.300 RESID 41 (Q): CB 31.650 31.650 28.433 3.217 RESID 41 (Q): H 7.480 7.480 7.597 -0.117 RESID 42 (R): N 122.680 122.680 124.212 -1.532 RESID 42 (R): HA 4.500 4.500 4.654 -0.154 RESID 42 (R): C 174.050 174.050 174.420 -0.370 RESID 42 (R): CA 55.050 55.050 54.136 0.913 RESID 42 (R): CB 31.750 31.750 33.302 -1.552 RESID 42 (R): H 8.530 8.530 8.064 0.466 RESID 43 (L): N 124.040 124.040 125.825 -1.785 RESID 43 (L): C 175.290 175.290 176.047 -0.757 RESID 43 (L): CA 52.980 52.980 54.497 -1.517 RESID 43 (L): CB 45.790 45.790 42.752 3.038 RESID 43 (L): H 8.820 8.820 8.844 -0.024 RESID 44 (I): N 121.920 121.920 123.056 -1.136 RESID 44 (I): HA 4.992 4.992 4.815 0.177 RESID 44 (I): C 176.060 176.060 174.450 1.610 RESID 44 (I): CA 58.980 58.980 60.270 -1.290 RESID 44 (I): CB 41.420 41.420 41.273 0.147 RESID 44 (I): H 9.030 9.030 8.965 0.065 RESID 45 (F): N 125.390 125.390 127.622 -2.232 RESID 45 (F): HA 5.045 5.045 5.058 -0.013 RESID 45 (F): C 174.470 174.470 174.684 -0.214 RESID 45 (F): CA 57.020 57.020 56.365 0.655 RESID 45 (F): CB 43.760 43.760 43.066 0.694 RESID 45 (F): H 8.830 8.830 8.481 0.349 RESID 46 (A): N 132.200 132.200 129.691 2.509 RESID 46 (A): HA 3.690 3.690 3.741 -0.051 RESID 46 (A): C 177.290 177.290 177.197 0.093 RESID 46 (A): CA 52.540 52.540 53.161 -0.621 RESID 46 (A): CB 16.570 16.570 16.706 -0.136 RESID 46 (A): H 8.810 8.810 9.028 -0.218 RESID 47 (G): N 102.340 102.340 104.185 -1.845 RESID 47 (G): C 173.810 173.810 174.668 -0.858 RESID 47 (G): CA 45.350 45.350 45.370 -0.020 RESID 47 (G): H 8.130 8.130 8.509 -0.379 RESID 48 (K): N 121.570 121.570 123.295 -1.725 RESID 48 (K): HA 4.622 4.622 4.541 0.081 RESID 48 (K): C 174.700 174.700 175.989 -1.289 RESID 48 (K): CA 54.550 54.550 54.803 -0.254 RESID 48 (K): CB 34.530 34.530 33.068 1.462 RESID 48 (K): H 7.980 7.980 8.206 -0.226 RESID 49 (Q): N 122.410 122.410 124.534 -2.124 RESID 49 (Q): HA 4.560 4.560 4.356 0.204 RESID 49 (Q): C 175.670 175.670 176.184 -0.514 RESID 49 (Q): CA 55.740 55.740 56.357 -0.617 RESID 49 (Q): CB 29.000 29.000 29.102 -0.102 RESID 49 (Q): H 8.600 8.600 8.712 -0.112 RESID 50 (L): N 125.520 125.520 126.051 -0.531 RESID 50 (L): HA 4.090 4.090 4.078 0.012 RESID 50 (L): C 176.660 176.660 176.561 0.099 RESID 50 (L): CA 54.240 54.240 54.531 -0.291 RESID 50 (L): CB 41.570 41.570 42.124 -0.554 RESID 50 (L): H 8.530 8.530 8.623 -0.093 RESID 51 (E): N 122.940 122.940 121.758 1.182 RESID 51 (E): HA 4.488 4.488 4.513 -0.025 RESID 51 (E): C 175.870 175.870 176.688 -0.818 RESID 51 (E): CA 55.960 55.960 55.043 0.917 RESID 51 (E): CB 31.570 31.570 32.644 -1.074 RESID 51 (E): H 8.400 8.400 8.336 0.064 RESID 52 (D): N 120.030 120.030 124.586 -4.556 RESID 52 (D): HA 4.359 4.359 4.529 -0.170 RESID 52 (D): C 177.330 177.330 177.723 -0.393 RESID 52 (D): CA 56.960 56.960 56.567 0.393 RESID 52 (D): CB 40.850 40.850 40.749 0.101 RESID 52 (D): H 8.160 8.160 8.834 -0.674 RESID 53 (G): N 106.660 106.660 105.665 0.995 RESID 53 (G): C 174.870 174.870 174.700 0.170 RESID 53 (G): CA 45.170 45.170 45.258 -0.088 RESID 53 (G): H 9.390 9.390 8.477 0.913 RESID 54 (R): N 119.050 119.050 121.150 -2.100 RESID 54 (R): HA 4.695 4.695 4.549 0.146 RESID 54 (R): C 175.350 175.350 176.032 -0.682 RESID 54 (R): CA 54.390 54.390 55.060 -0.670 RESID 54 (R): CB 32.650 32.650 32.080 0.570 RESID 54 (R): H 7.460 7.460 7.446 0.014 RESID 55 (T): N 108.400 108.400 115.462 -7.062 RESID 55 (T): HA 5.240 5.240 4.581 0.659 RESID 55 (T): C 176.560 176.560 176.356 0.204 RESID 55 (T): CA 59.690 59.690 61.553 -1.863 RESID 55 (T): CB 72.260 72.260 69.900 2.360 RESID 55 (T): H 8.730 8.730 8.928 -0.198 RESID 56 (L): N 117.920 117.920 123.760 -5.840 RESID 56 (L): HA 4.060 4.060 3.866 0.194 RESID 56 (L): C 180.810 180.810 178.761 2.049 RESID 56 (L): CA 58.710 58.710 59.687 -0.977 RESID 56 (L): CB 40.370 40.370 41.245 -0.875 RESID 56 (L): H 8.140 8.140 8.303 -0.163 RESID 57 (S): N 113.330 113.330 112.755 0.575 RESID 57 (S): HA 4.370 4.370 4.167 0.203 RESID 57 (S): C 178.310 178.310 176.428 1.882 RESID 57 (S): CA 61.080 61.080 61.581 -0.501 RESID 57 (S): CB 62.530 62.530 62.734 -0.205 RESID 57 (S): H 8.470 8.470 8.108 0.362 RESID 58 (D): N 124.190 124.190 121.130 3.060 RESID 58 (D): HA 4.296 4.296 4.390 -0.094 RESID 58 (D): C 177.400 177.400 176.561 0.839 RESID 58 (D): CA 57.180 57.180 56.008 1.171 RESID 58 (D): CB 40.100 40.100 40.392 -0.292 RESID 58 (D): H 7.930 7.930 7.891 0.039 RESID 59 (Y): N 115.510 115.510 115.424 0.086 RESID 59 (Y): HA 4.670 4.670 4.631 0.039 RESID 59 (Y): C 174.700 174.700 175.280 -0.580 RESID 59 (Y): CA 58.250 58.250 56.891 1.359 RESID 59 (Y): CB 40.070 40.070 38.572 1.498 RESID 59 (Y): H 7.250 7.250 7.139 0.111 RESID 60 (N): N 115.900 115.900 117.745 -1.845 RESID 60 (N): HA 4.355 4.355 4.377 -0.022 RESID 60 (N): C 174.340 174.340 174.939 -0.599 RESID 60 (N): CA 54.120 54.120 54.257 -0.137 RESID 60 (N): CB 37.410 37.410 37.253 0.157 RESID 60 (N): H 8.150 8.150 7.730 0.420 RESID 61 (I): N 118.600 118.600 118.819 -0.219 RESID 61 (I): HA 3.393 3.393 3.735 -0.342 RESID 61 (I): C 174.610 174.610 175.347 -0.737 RESID 61 (I): CA 62.420 62.420 62.188 0.232 RESID 61 (I): CB 36.740 36.740 38.416 -1.676 RESID 61 (I): H 7.250 7.250 7.609 -0.359 RESID 62 (Q): N 124.740 124.740 122.898 1.842 RESID 62 (Q): HA 4.506 4.506 4.720 -0.214 RESID 62 (Q): C 175.970 175.970 174.914 1.056 RESID 62 (Q): CA 53.660 53.660 54.004 -0.344 RESID 62 (Q): CB 31.650 31.650 33.263 -1.613 RESID 62 (Q): H 7.610 7.610 8.131 -0.521 RESID 63 (K): N 120.300 120.300 124.118 -3.818 RESID 63 (K): HA 4.001 4.001 3.984 0.017 RESID 63 (K): C 175.810 175.810 176.945 -1.135 RESID 63 (K): CA 57.790 57.790 57.901 -0.111 RESID 63 (K): CB 32.650 32.650 32.187 0.463 RESID 63 (K): H 8.490 8.490 8.849 -0.359 RESID 64 (E): N 113.950 113.950 122.433 -8.483 RESID 64 (E): HA 3.465 3.465 3.618 -0.153 RESID 64 (E): C 175.250 175.250 175.670 -0.420 RESID 64 (E): CA 57.890 57.890 57.862 0.028 RESID 64 (E): CB 25.900 25.900 28.937 -3.037 RESID 64 (E): H 9.280 9.280 8.585 0.695 RESID 65 (S): N 114.730 114.730 113.514 1.216 RESID 65 (S): HA 4.640 4.640 4.848 -0.208 RESID 65 (S): C 172.160 172.160 173.667 -1.507 RESID 65 (S): CA 60.890 60.890 58.651 2.239 RESID 65 (S): CB 64.910 64.910 65.600 -0.690 RESID 65 (S): H 7.670 7.670 7.780 -0.110 RESID 66 (T): N 117.110 117.110 116.032 1.078 RESID 66 (T): HA 5.270 5.270 5.146 0.124 RESID 66 (T): C 173.950 173.950 173.388 0.562 RESID 66 (T): CA 62.340 62.340 62.355 -0.015 RESID 66 (T): CB 70.080 70.080 70.396 -0.316 RESID 66 (T): H 8.730 8.730 8.332 0.398 RESID 67 (L): N 127.110 127.110 127.762 -0.652 RESID 67 (L): HA 5.060 5.060 5.154 -0.094 RESID 67 (L): C 175.770 175.770 176.374 -0.604 RESID 67 (L): CA 53.900 53.900 53.947 -0.047 RESID 67 (L): CB 44.260 44.260 43.553 0.707 RESID 67 (L): H 9.410 9.410 9.208 0.202 RESID 68 (H): N 118.380 118.380 121.005 -2.625 RESID 68 (H): HA 5.240 5.240 5.077 0.163 RESID 68 (H): C 173.150 173.150 174.575 -1.425 RESID 68 (H): CA 55.000 55.000 56.144 -1.144 RESID 68 (H): CB 30.530 30.530 31.482 -0.952 RESID 68 (H): H 9.230 9.230 9.427 -0.197 RESID 69 (L): N 124.460 124.460 121.633 2.827 RESID 69 (L): HA 5.190 5.190 4.940 0.250 RESID 69 (L): C 175.270 175.270 174.643 0.627 RESID 69 (L): CA 53.890 53.890 54.501 -0.611 RESID 69 (L): CB 44.380 44.380 45.434 -1.054 RESID 69 (L): H 8.340 8.340 8.779 -0.439 RESID 70 (V): N 126.940 126.940 127.209 -0.269 RESID 70 (V): HA 4.350 4.350 4.517 -0.167 RESID 70 (V): C 174.000 174.000 174.451 -0.451 RESID 70 (V): CA 60.800 60.800 61.551 -0.751 RESID 70 (V): CB 34.910 34.910 32.901 2.009 RESID 70 (V): H 9.200 9.200 8.724 0.476 RESID 71 (L): N 123.130 123.130 127.387 -4.257 RESID 71 (L): HA 5.060 5.060 4.935 0.125 RESID 71 (L): C 177.830 177.830 176.504 1.326 RESID 71 (L): CA 53.940 53.940 53.671 0.269 RESID 71 (L): CB 42.850 42.850 44.386 -1.536 RESID 71 (L): H 8.120 8.120 8.593 -0.473 RESID 72 (R): N 123.490 123.490 123.793 -0.303 RESID 72 (R): HA 4.301 4.301 4.645 -0.344 RESID 72 (R): C 175.350 175.350 175.145 0.205 RESID 72 (R): CA 55.610 55.610 55.187 0.423 RESID 72 (R): CB 31.350 31.350 32.347 -0.997 RESID 72 (R): H 8.580 8.580 8.434 0.146 N HA C CA CB H RESID 3 (I): -2.525 -0.192 -1.498 0.516 1.157 -0.284 RESID 4 (F): -3.914 0.498 -0.101 -0.631 0.976 -0.226 RESID 5 (V): -1.721 -0.097 0.073 -0.553 0.633 -0.012 RESID 6 (K): -2.185 0.448 1.383 -0.869 1.445 0.056 RESID 7 (T): -8.531 0.249 2.166 -1.744 1.727 -0.558 RESID 8 (L): -6.660 0.297 1.051 -0.075 0.022 1.125 RESID 9 (T): -2.163 0.222 -0.031 -1.638 0.806 -0.357 RESID 10 (G): -1.826 ----- 0.652 0.392 ----- -0.111 RESID 11 (K): -1.196 -0.308 0.213 1.481 -0.524 -0.673 RESID 12 (T): -0.334 0.567 -0.034 -0.373 1.055 0.099 RESID 13 (I): -1.115 -0.106 -0.206 0.753 0.721 0.301 RESID 14 (T): 2.504 -0.362 0.467 1.703 -0.731 0.433 RESID 15 (L): -2.221 -0.011 -0.320 -0.751 0.720 0.173 RESID 16 (E): -1.368 0.457 0.639 -0.690 -0.575 -0.347 RESID 17 (V): -3.546 0.147 -0.657 -1.279 0.624 0.393 RESID 18 (E): -2.666 0.163 0.102 -0.007 -0.793 -0.818 RESID 19 (P): ----- -0.121 -1.911 0.419 0.214 ----- RESID 20 (S): -6.538 0.047 0.253 -0.947 0.451 -1.264 RESID 21 (D): -0.721 -0.056 0.626 0.777 -1.157 0.336 RESID 22 (T): -4.143 0.573 0.811 -1.816 1.390 -0.551 RESID 23 (I): -3.304 -0.023 1.642 -1.099 -2.269 0.023 RESID 24 (E): 0.116 0.004 -0.543 0.258 -1.119 1.416 RESID 25 (N): 2.550 0.035 0.549 -0.265 -0.286 0.009 RESID 26 (V): 0.348 -0.377 0.895 2.567 -0.632 0.235 RESID 27 (K): -1.318 0.389 1.616 -0.623 1.746 0.302 RESID 28 (A): 1.660 0.104 0.761 0.387 -0.456 0.291 RESID 29 (K): 0.005 0.113 1.404 1.437 1.471 0.210 RESID 30 (I): 0.710 -0.081 0.243 0.212 -0.268 -0.082 RESID 31 (Q): 4.232 -0.255 0.333 1.132 -0.865 0.023 RESID 32 (D): -0.981 -0.022 -0.849 0.479 -0.088 0.019 RESID 33 (K): -3.583 0.163 -0.175 0.409 1.072 -0.746 RESID 34 (E): -1.488 0.089 1.335 -1.154 0.824 0.993 RESID 35 (G): -0.503 ----- -0.617 0.472 ----- 0.646 RESID 36 (I): -2.696 0.061 -0.890 -0.579 2.408 -1.658 RESID 37 (P): ----- -0.492 0.905 0.764 0.629 ----- RESID 38 (P): ----- -0.240 1.378 1.381 1.121 ----- RESID 39 (D): -4.173 0.087 -1.750 -1.479 -1.085 0.341 RESID 40 (Q): -1.602 0.351 -1.364 -2.356 0.679 -0.066 RESID 41 (Q): -0.532 -0.062 0.523 -0.300 3.217 -0.117 RESID 42 (R): -1.532 -0.154 -0.370 0.913 -1.552 0.466 RESID 43 (L): -1.785 ----- -0.757 -1.517 3.038 -0.024 RESID 44 (I): -1.136 0.177 1.610 -1.290 0.147 0.065 RESID 45 (F): -2.232 -0.013 -0.214 0.655 0.694 0.349 RESID 46 (A): 2.509 -0.051 0.093 -0.621 -0.136 -0.218 RESID 47 (G): -1.845 ----- -0.858 -0.020 ----- -0.379 RESID 48 (K): -1.725 0.081 -1.289 -0.254 1.462 -0.226 RESID 49 (Q): -2.124 0.204 -0.514 -0.617 -0.102 -0.112 RESID 50 (L): -0.531 0.012 0.099 -0.291 -0.554 -0.093 RESID 51 (E): 1.182 -0.025 -0.818 0.917 -1.074 0.064 RESID 52 (D): -4.556 -0.170 -0.393 0.393 0.101 -0.674 RESID 53 (G): 0.995 ----- 0.170 -0.088 ----- 0.913 RESID 54 (R): -2.100 0.146 -0.682 -0.670 0.570 0.014 RESID 55 (T): -7.062 0.659 0.204 -1.863 2.360 -0.198 RESID 56 (L): -5.840 0.194 2.049 -0.977 -0.875 -0.163 RESID 57 (S): 0.575 0.203 1.882 -0.501 -0.205 0.362 RESID 58 (D): 3.060 -0.094 0.839 1.171 -0.292 0.039 RESID 59 (Y): 0.086 0.039 -0.580 1.359 1.498 0.111 RESID 60 (N): -1.845 -0.022 -0.599 -0.137 0.157 0.420 RESID 61 (I): -0.219 -0.342 -0.737 0.232 -1.676 -0.359 RESID 62 (Q): 1.842 -0.214 1.056 -0.344 -1.613 -0.521 RESID 63 (K): -3.818 0.017 -1.135 -0.111 0.463 -0.359 RESID 64 (E): -8.483 -0.153 -0.420 0.028 -3.037 0.695 RESID 65 (S): 1.216 -0.208 -1.507 2.239 -0.690 -0.110 RESID 66 (T): 1.078 0.124 0.562 -0.015 -0.316 0.398 RESID 67 (L): -0.652 -0.094 -0.604 -0.047 0.707 0.202 RESID 68 (H): -2.625 0.163 -1.425 -1.144 -0.952 -0.197 RESID 69 (L): 2.827 0.250 0.627 -0.611 -1.054 -0.439 RESID 70 (V): -0.269 -0.167 -0.451 -0.751 2.009 0.476 RESID 71 (L): -4.257 0.125 1.326 0.269 -1.536 -0.473 RESID 72 (R): -0.303 -0.344 0.205 0.423 -0.997 0.146 DATA CS_STAT_INFO N RMS: 3.035 ppm Count: 68 Average Difference: 1.535 +/- 2.638 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 74 Average Difference: -0.077 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.964 ppm Count: 71 Average Difference: -0.108 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 71 Average Difference: 0.118 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 67 Average Difference: -0.178 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 68 Average Difference: -0.004 +/- 0.506 ppm ############################################################################ For conformer 89: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.320 0.900 RESID 2 (Q): HA 5.249 5.249 5.291 -0.042 RESID 2 (Q): C 175.920 175.920 175.490 0.430 RESID 2 (Q): CA 55.080 55.080 55.214 -0.134 RESID 2 (Q): CB 30.760 30.760 30.076 0.684 RESID 2 (Q): H 8.900 8.900 8.441 0.459 RESID 3 (I): N 115.340 115.340 117.358 -2.018 RESID 3 (I): HA 4.213 4.213 4.353 -0.140 RESID 3 (I): C 172.450 172.450 173.791 -1.341 RESID 3 (I): CA 59.570 59.570 59.087 0.483 RESID 3 (I): CB 42.210 42.210 41.179 1.031 RESID 3 (I): H 8.320 8.320 7.798 0.522 RESID 4 (F): N 118.110 118.110 120.200 -2.090 RESID 4 (F): HA 5.630 5.630 5.043 0.587 RESID 4 (F): C 175.320 175.320 174.896 0.424 RESID 4 (F): CA 55.210 55.210 55.883 -0.673 RESID 4 (F): CB 41.480 41.480 41.287 0.193 RESID 4 (F): H 8.610 8.610 8.437 0.173 RESID 5 (V): N 121.000 121.000 122.391 -1.391 RESID 5 (V): HA 4.725 4.725 4.910 -0.185 RESID 5 (V): C 174.870 174.870 174.899 -0.029 RESID 5 (V): CA 60.620 60.620 61.175 -0.555 RESID 5 (V): CB 34.230 34.230 34.049 0.181 RESID 5 (V): H 9.300 9.300 8.521 0.779 RESID 6 (K): N 127.520 127.520 129.453 -1.933 RESID 6 (K): HA 5.367 5.367 4.879 0.488 RESID 6 (K): C 177.140 177.140 176.463 0.677 RESID 6 (K): CA 54.520 54.520 54.637 -0.117 RESID 6 (K): CB 35.050 35.050 34.911 0.139 RESID 6 (K): H 8.820 8.820 8.817 0.003 RESID 7 (T): N 115.400 115.400 118.709 -3.309 RESID 7 (T): HA 4.970 4.970 4.376 0.594 RESID 7 (T): C 176.910 176.910 176.638 0.272 RESID 7 (T): CA 60.470 60.470 61.868 -1.398 RESID 7 (T): CB 70.630 70.630 69.909 0.721 RESID 7 (T): H 8.730 8.730 8.237 0.493 RESID 8 (L): N 121.330 121.330 120.659 0.671 RESID 8 (L): HA 4.310 4.310 4.163 0.147 RESID 8 (L): C 178.800 178.800 178.145 0.655 RESID 8 (L): CA 57.580 57.580 57.799 -0.219 RESID 8 (L): CB 41.970 41.970 41.585 0.385 RESID 8 (L): H 9.100 9.100 8.794 0.306 RESID 9 (T): N 105.590 105.590 107.507 -1.917 RESID 9 (T): HA 4.428 4.428 4.343 0.085 RESID 9 (T): C 175.520 175.520 176.093 -0.573 RESID 9 (T): CA 61.400 61.400 61.598 -0.198 RESID 9 (T): CB 69.140 69.140 68.448 0.692 RESID 9 (T): H 7.630 7.630 7.888 -0.258 RESID 10 (G): N 108.890 108.890 110.593 -1.703 RESID 10 (G): C 174.070 174.070 173.807 0.263 RESID 10 (G): CA 45.460 45.460 45.246 0.214 RESID 10 (G): H 7.810 7.810 7.822 -0.012 RESID 11 (K): N 121.600 121.600 123.401 -1.801 RESID 11 (K): HA 4.361 4.361 4.233 0.128 RESID 11 (K): C 175.940 175.940 175.886 0.054 RESID 11 (K): CA 56.280 56.280 56.794 -0.514 RESID 11 (K): CB 33.200 33.200 32.946 0.254 RESID 11 (K): H 7.280 7.280 7.636 -0.356 RESID 12 (T): N 120.440 120.440 120.869 -0.429 RESID 12 (T): HA 5.046 5.046 4.667 0.379 RESID 12 (T): C 174.320 174.320 174.874 -0.554 RESID 12 (T): CA 62.390 62.390 62.959 -0.569 RESID 12 (T): CB 69.910 69.910 69.881 0.029 RESID 12 (T): H 8.650 8.650 8.204 0.446 RESID 13 (I): N 127.110 127.110 124.609 2.501 RESID 13 (I): HA 4.544 4.544 4.455 0.089 RESID 13 (I): C 175.220 175.220 175.056 0.164 RESID 13 (I): CA 59.980 59.980 60.464 -0.484 RESID 13 (I): CB 40.950 40.950 40.602 0.347 RESID 13 (I): H 9.450 9.450 8.844 0.606 RESID 14 (T): N 121.520 121.520 120.186 1.334 RESID 14 (T): HA 4.964 4.964 4.792 0.172 RESID 14 (T): C 173.790 173.790 173.396 0.394 RESID 14 (T): CA 61.940 61.940 61.930 0.010 RESID 14 (T): CB 69.650 69.650 69.882 -0.232 RESID 14 (T): H 8.710 8.710 8.430 0.280 RESID 15 (L): N 124.800 124.800 128.213 -3.413 RESID 15 (L): HA 4.780 4.780 4.607 0.173 RESID 15 (L): C 174.670 174.670 175.739 -1.069 RESID 15 (L): CA 52.830 52.830 53.809 -0.979 RESID 15 (L): CB 47.070 47.070 43.323 3.747 RESID 15 (L): H 8.710 8.710 8.151 0.559 RESID 16 (E): N 122.160 122.160 124.102 -1.942 RESID 16 (E): HA 4.917 4.917 4.566 0.351 RESID 16 (E): C 175.860 175.860 176.324 -0.464 RESID 16 (E): CA 54.820 54.820 55.158 -0.339 RESID 16 (E): CB 29.450 29.450 29.549 -0.099 RESID 16 (E): H 8.140 8.140 8.761 -0.621 RESID 17 (V): N 117.210 117.210 121.530 -4.320 RESID 17 (V): HA 4.714 4.714 4.508 0.206 RESID 17 (V): C 174.160 174.160 175.060 -0.900 RESID 17 (V): CA 58.430 58.430 59.329 -0.899 RESID 17 (V): CB 36.400 36.400 34.491 1.909 RESID 17 (V): H 8.900 8.900 8.398 0.502 RESID 18 (E): N 118.990 118.990 116.900 2.090 RESID 18 (E): HA 5.079 5.079 4.697 0.382 RESID 18 (E): C 176.160 176.160 174.278 1.882 RESID 18 (E): CA 52.720 52.720 54.656 -1.936 RESID 18 (E): CB 30.310 30.310 31.403 -1.093 RESID 18 (E): H 8.640 8.640 8.336 0.304 RESID 19 (P): HA 4.141 4.141 4.432 -0.291 RESID 19 (P): C 175.310 175.310 177.444 -2.134 RESID 19 (P): CA 65.470 65.470 64.734 0.736 RESID 19 (P): CB 31.950 31.950 32.195 -0.245 RESID 20 (S): N 103.400 103.400 109.519 -6.119 RESID 20 (S): HA 4.370 4.370 4.367 0.003 RESID 20 (S): C 174.660 174.660 174.143 0.517 RESID 20 (S): CA 57.400 57.400 57.809 -0.409 RESID 20 (S): CB 63.370 63.370 62.828 0.542 RESID 20 (S): H 7.040 7.040 7.986 -0.946 RESID 21 (D): N 123.480 123.480 124.130 -0.650 RESID 21 (D): HA 4.695 4.695 4.810 -0.115 RESID 21 (D): C 176.360 176.360 175.418 0.942 RESID 21 (D): CA 55.700 55.700 54.558 1.142 RESID 21 (D): CB 40.800 40.800 42.547 -1.747 RESID 21 (D): H 8.030 8.030 7.970 0.060 RESID 22 (T): N 108.800 108.800 111.973 -3.173 RESID 22 (T): HA 4.920 4.920 4.810 0.110 RESID 22 (T): C 176.750 176.750 175.534 1.216 RESID 22 (T): CA 59.690 59.690 60.283 -0.593 RESID 22 (T): CB 71.200 71.200 70.699 0.501 RESID 22 (T): H 7.900 7.900 8.435 -0.535 RESID 23 (I): N 121.190 121.190 121.926 -0.736 RESID 23 (I): HA 3.657 3.657 3.874 -0.217 RESID 23 (I): C 179.040 179.040 177.543 1.497 RESID 23 (I): CA 62.260 62.260 62.275 -0.015 RESID 23 (I): CB 34.350 34.350 36.729 -2.379 RESID 23 (I): H 8.560 8.560 8.441 0.119 RESID 24 (E): N 120.830 120.830 121.096 -0.266 RESID 24 (E): HA 3.917 3.917 3.803 0.114 RESID 24 (E): C 178.640 178.640 178.731 -0.091 RESID 24 (E): CA 60.220 60.220 60.294 -0.074 RESID 24 (E): CB 28.280 28.280 29.338 -1.058 RESID 24 (E): H 9.760 9.760 8.362 1.398 RESID 25 (N): N 120.570 120.570 116.804 3.766 RESID 25 (N): HA 4.525 4.525 4.491 0.034 RESID 25 (N): C 178.380 178.380 177.620 0.760 RESID 25 (N): CA 56.060 56.060 55.941 0.119 RESID 25 (N): CB 38.450 38.450 37.856 0.594 RESID 25 (N): H 7.920 7.920 8.367 -0.447 RESID 26 (V): N 121.710 121.710 120.771 0.939 RESID 26 (V): HA 3.397 3.397 3.502 -0.105 RESID 26 (V): C 177.950 177.950 178.093 -0.143 RESID 26 (V): CA 67.660 67.660 66.584 1.076 RESID 26 (V): CB 30.840 30.840 31.302 -0.462 RESID 26 (V): H 8.070 8.070 7.906 0.164 RESID 27 (K): N 118.860 118.860 120.202 -1.342 RESID 27 (K): HA 4.580 4.580 4.042 0.538 RESID 27 (K): C 180.550 180.550 179.241 1.309 RESID 27 (K): CA 59.250 59.250 59.700 -0.450 RESID 27 (K): CB 33.730 33.730 32.112 1.617 RESID 27 (K): H 8.560 8.560 7.982 0.578 RESID 28 (A): N 123.440 123.440 120.895 2.545 RESID 28 (A): HA 4.160 4.160 3.922 0.238 RESID 28 (A): C 180.300 180.300 178.914 1.386 RESID 28 (A): CA 55.370 55.370 55.441 -0.071 RESID 28 (A): CB 17.710 17.710 18.292 -0.582 RESID 28 (A): H 8.060 8.060 8.243 -0.183 RESID 29 (K): N 119.940 119.940 120.638 -0.698 RESID 29 (K): HA 4.207 4.207 4.145 0.062 RESID 29 (K): C 180.320 180.320 179.239 1.081 RESID 29 (K): CA 59.650 59.650 59.244 0.406 RESID 29 (K): CB 33.290 33.290 32.260 1.030 RESID 29 (K): H 7.850 7.850 7.561 0.289 RESID 30 (I): N 121.080 121.080 119.494 1.586 RESID 30 (I): HA 3.507 3.507 3.634 -0.127 RESID 30 (I): C 178.310 178.310 177.632 0.678 RESID 30 (I): CA 66.150 66.150 65.248 0.902 RESID 30 (I): CB 36.800 36.800 37.861 -1.062 RESID 30 (I): H 8.280 8.280 8.332 -0.052 RESID 31 (Q): N 123.490 123.490 119.338 4.152 RESID 31 (Q): HA 3.829 3.829 4.081 -0.252 RESID 31 (Q): C 178.890 178.890 178.379 0.511 RESID 31 (Q): CA 60.000 60.000 58.591 1.409 RESID 31 (Q): CB 27.720 27.720 28.078 -0.358 RESID 31 (Q): H 8.580 8.580 8.150 0.430 RESID 32 (D): N 119.360 119.360 120.916 -1.556 RESID 32 (D): HA 4.354 4.354 4.390 -0.036 RESID 32 (D): C 177.250 177.250 177.509 -0.259 RESID 32 (D): CA 57.190 57.190 56.632 0.558 RESID 32 (D): CB 40.580 40.580 40.555 0.025 RESID 32 (D): H 8.010 8.010 8.775 -0.765 RESID 33 (K): N 115.130 115.130 118.147 -3.017 RESID 33 (K): HA 4.337 4.337 4.310 0.027 RESID 33 (K): C 177.870 177.870 178.064 -0.194 RESID 33 (K): CA 58.050 58.050 57.852 0.198 RESID 33 (K): CB 34.170 34.170 32.906 1.264 RESID 33 (K): H 7.430 7.430 7.363 0.067 RESID 34 (E): N 113.870 113.870 115.382 -1.512 RESID 34 (E): HA 4.625 4.625 4.444 0.181 RESID 34 (E): C 177.840 177.840 177.473 0.367 RESID 34 (E): CA 55.170 55.170 56.050 -0.880 RESID 34 (E): CB 32.660 32.660 31.175 1.485 RESID 34 (E): H 8.740 8.740 8.227 0.513 RESID 35 (G): N 108.650 108.650 108.467 0.183 RESID 35 (G): C 173.960 173.960 174.193 -0.233 RESID 35 (G): CA 46.080 46.080 45.087 0.993 RESID 35 (G): H 8.530 8.530 7.714 0.816 RESID 36 (I): N 119.880 119.880 119.949 -0.069 RESID 36 (I): HA 4.445 4.445 4.305 0.140 RESID 36 (I): C 173.590 173.590 173.807 -0.217 RESID 36 (I): CA 57.750 57.750 57.836 -0.086 RESID 36 (I): CB 40.580 40.580 38.001 2.579 RESID 36 (I): H 6.150 6.150 7.506 -1.356 RESID 37 (P): HA 4.634 4.634 4.706 -0.072 RESID 37 (P): C 176.940 176.940 176.028 0.912 RESID 37 (P): CA 61.660 61.660 61.465 0.195 RESID 37 (P): CB 31.850 31.850 31.398 0.452 RESID 38 (P): HA 4.117 4.117 4.149 -0.032 RESID 38 (P): C 178.320 178.320 178.213 0.107 RESID 38 (P): CA 66.260 66.260 65.813 0.447 RESID 38 (P): CB 32.890 32.890 31.935 0.955 RESID 39 (D): N 113.380 113.380 114.121 -0.741 RESID 39 (D): HA 4.430 4.430 4.577 -0.147 RESID 39 (D): C 177.090 177.090 176.503 0.587 RESID 39 (D): CA 55.640 55.640 54.926 0.714 RESID 39 (D): CB 39.540 39.540 39.749 -0.209 RESID 39 (D): H 8.550 8.550 8.699 -0.149 RESID 40 (Q): N 116.780 116.780 116.497 0.283 RESID 40 (Q): HA 4.464 4.464 4.630 -0.166 RESID 40 (Q): C 175.380 175.380 175.309 0.071 RESID 40 (Q): CA 55.640 55.640 55.634 0.006 RESID 40 (Q): CB 30.140 30.140 31.745 -1.605 RESID 40 (Q): H 7.820 7.820 7.694 0.126 RESID 41 (Q): N 117.720 117.720 120.236 -2.516 RESID 41 (Q): HA 4.244 4.244 4.704 -0.460 RESID 41 (Q): C 176.300 176.300 175.441 0.859 RESID 41 (Q): CA 56.470 56.470 56.405 0.065 RESID 41 (Q): CB 31.650 31.650 29.874 1.776 RESID 41 (Q): H 7.480 7.480 7.421 0.059 RESID 42 (R): N 122.680 122.680 121.281 1.399 RESID 42 (R): HA 4.500 4.500 4.749 -0.249 RESID 42 (R): C 174.050 174.050 174.324 -0.274 RESID 42 (R): CA 55.050 55.050 54.225 0.825 RESID 42 (R): CB 31.750 31.750 33.238 -1.488 RESID 42 (R): H 8.530 8.530 8.392 0.138 RESID 43 (L): N 124.040 124.040 125.567 -1.527 RESID 43 (L): C 175.290 175.290 176.062 -0.772 RESID 43 (L): CA 52.980 52.980 54.839 -1.859 RESID 43 (L): CB 45.790 45.790 41.959 3.831 RESID 43 (L): H 8.820 8.820 9.033 -0.213 RESID 44 (I): N 121.920 121.920 119.228 2.692 RESID 44 (I): HA 4.992 4.992 5.280 -0.288 RESID 44 (I): C 176.060 176.060 173.774 2.286 RESID 44 (I): CA 58.980 58.980 59.337 -0.357 RESID 44 (I): CB 41.420 41.420 41.570 -0.150 RESID 44 (I): H 9.030 9.030 8.913 0.117 RESID 45 (F): N 125.390 125.390 127.921 -2.531 RESID 45 (F): HA 5.045 5.045 5.037 0.008 RESID 45 (F): C 174.470 174.470 174.610 -0.140 RESID 45 (F): CA 57.020 57.020 56.801 0.219 RESID 45 (F): CB 43.760 43.760 43.163 0.597 RESID 45 (F): H 8.830 8.830 8.771 0.059 RESID 46 (A): N 132.200 132.200 127.849 4.351 RESID 46 (A): HA 3.690 3.690 3.502 0.188 RESID 46 (A): C 177.290 177.290 177.449 -0.159 RESID 46 (A): CA 52.540 52.540 52.519 0.021 RESID 46 (A): CB 16.570 16.570 16.456 0.114 RESID 46 (A): H 8.810 8.810 8.447 0.363 RESID 47 (G): N 102.340 102.340 103.301 -0.961 RESID 47 (G): C 173.810 173.810 173.975 -0.165 RESID 47 (G): CA 45.350 45.350 44.995 0.355 RESID 47 (G): H 8.130 8.130 8.337 -0.207 RESID 48 (K): N 121.570 121.570 118.763 2.807 RESID 48 (K): HA 4.622 4.622 4.536 0.086 RESID 48 (K): C 174.700 174.700 175.075 -0.375 RESID 48 (K): CA 54.550 54.550 54.145 0.405 RESID 48 (K): CB 34.530 34.530 35.372 -0.842 RESID 48 (K): H 7.980 7.980 7.947 0.033 RESID 49 (Q): N 122.410 122.410 121.064 1.346 RESID 49 (Q): HA 4.560 4.560 4.307 0.253 RESID 49 (Q): C 175.670 175.670 176.076 -0.406 RESID 49 (Q): CA 55.740 55.740 57.347 -1.607 RESID 49 (Q): CB 29.000 29.000 29.387 -0.387 RESID 49 (Q): H 8.600 8.600 8.592 0.008 RESID 50 (L): N 125.520 125.520 123.987 1.533 RESID 50 (L): HA 4.090 4.090 3.912 0.178 RESID 50 (L): C 176.660 176.660 175.622 1.038 RESID 50 (L): CA 54.240 54.240 53.093 1.147 RESID 50 (L): CB 41.570 41.570 41.123 0.447 RESID 50 (L): H 8.530 8.530 8.675 -0.145 RESID 51 (E): N 122.940 122.940 123.936 -0.996 RESID 51 (E): HA 4.488 4.488 4.039 0.449 RESID 51 (E): C 175.870 175.870 177.218 -1.348 RESID 51 (E): CA 55.960 55.960 56.931 -0.971 RESID 51 (E): CB 31.570 31.570 30.999 0.571 RESID 51 (E): H 8.400 8.400 8.191 0.209 RESID 52 (D): N 120.030 120.030 124.328 -4.298 RESID 52 (D): HA 4.359 4.359 4.527 -0.168 RESID 52 (D): C 177.330 177.330 177.235 0.095 RESID 52 (D): CA 56.960 56.960 56.953 0.007 RESID 52 (D): CB 40.850 40.850 40.759 0.091 RESID 52 (D): H 8.160 8.160 8.783 -0.623 RESID 53 (G): N 106.660 106.660 105.228 1.432 RESID 53 (G): C 174.870 174.870 173.626 1.244 RESID 53 (G): CA 45.170 45.170 44.954 0.216 RESID 53 (G): H 9.390 9.390 8.667 0.723 RESID 54 (R): N 119.050 119.050 120.209 -1.159 RESID 54 (R): HA 4.695 4.695 4.596 0.099 RESID 54 (R): C 175.350 175.350 175.202 0.148 RESID 54 (R): CA 54.390 54.390 53.998 0.392 RESID 54 (R): CB 32.650 32.650 32.812 -0.162 RESID 54 (R): H 7.460 7.460 7.254 0.206 RESID 55 (T): N 108.400 108.400 112.693 -4.293 RESID 55 (T): HA 5.240 5.240 4.747 0.493 RESID 55 (T): C 176.560 176.560 176.220 0.340 RESID 55 (T): CA 59.690 59.690 60.597 -0.907 RESID 55 (T): CB 72.260 72.260 71.026 1.234 RESID 55 (T): H 8.730 8.730 8.623 0.107 RESID 56 (L): N 117.920 117.920 120.525 -2.605 RESID 56 (L): HA 4.060 4.060 4.035 0.025 RESID 56 (L): C 180.810 180.810 179.023 1.787 RESID 56 (L): CA 58.710 58.710 58.122 0.588 RESID 56 (L): CB 40.370 40.370 41.537 -1.167 RESID 56 (L): H 8.140 8.140 8.414 -0.274 RESID 57 (S): N 113.330 113.330 115.434 -2.104 RESID 57 (S): HA 4.370 4.370 4.229 0.141 RESID 57 (S): C 178.310 178.310 177.027 1.283 RESID 57 (S): CA 61.080 61.080 61.658 -0.578 RESID 57 (S): CB 62.530 62.530 62.340 0.190 RESID 57 (S): H 8.470 8.470 8.128 0.342 RESID 58 (D): N 124.190 124.190 122.873 1.317 RESID 58 (D): HA 4.296 4.296 4.321 -0.025 RESID 58 (D): C 177.400 177.400 177.316 0.084 RESID 58 (D): CA 57.180 57.180 56.899 0.281 RESID 58 (D): CB 40.100 40.100 40.345 -0.245 RESID 58 (D): H 7.930 7.930 7.666 0.264 RESID 59 (Y): N 115.510 115.510 115.457 0.053 RESID 59 (Y): HA 4.670 4.670 4.750 -0.080 RESID 59 (Y): C 174.700 174.700 174.972 -0.272 RESID 59 (Y): CA 58.250 58.250 57.065 1.185 RESID 59 (Y): CB 40.070 40.070 37.611 2.459 RESID 59 (Y): H 7.250 7.250 7.241 0.009 RESID 60 (N): N 115.900 115.900 118.089 -2.189 RESID 60 (N): HA 4.355 4.355 4.351 0.004 RESID 60 (N): C 174.340 174.340 174.739 -0.399 RESID 60 (N): CA 54.120 54.120 54.261 -0.141 RESID 60 (N): CB 37.410 37.410 37.292 0.118 RESID 60 (N): H 8.150 8.150 7.843 0.307 RESID 61 (I): N 118.600 118.600 119.825 -1.225 RESID 61 (I): HA 3.393 3.393 4.020 -0.627 RESID 61 (I): C 174.610 174.610 175.434 -0.824 RESID 61 (I): CA 62.420 62.420 61.464 0.956 RESID 61 (I): CB 36.740 36.740 37.513 -0.773 RESID 61 (I): H 7.250 7.250 8.257 -1.007 RESID 62 (Q): N 124.740 124.740 127.031 -2.291 RESID 62 (Q): HA 4.506 4.506 4.592 -0.086 RESID 62 (Q): C 175.970 175.970 175.758 0.212 RESID 62 (Q): CA 53.660 53.660 54.107 -0.447 RESID 62 (Q): CB 31.650 31.650 30.537 1.113 RESID 62 (Q): H 7.610 7.610 7.879 -0.269 RESID 63 (K): N 120.300 120.300 120.095 0.205 RESID 63 (K): HA 4.001 4.001 3.922 0.079 RESID 63 (K): C 175.810 175.810 176.491 -0.681 RESID 63 (K): CA 57.790 57.790 57.751 0.040 RESID 63 (K): CB 32.650 32.650 31.672 0.978 RESID 63 (K): H 8.490 8.490 8.477 0.013 RESID 64 (E): N 113.950 113.950 118.010 -4.060 RESID 64 (E): HA 3.465 3.465 3.583 -0.118 RESID 64 (E): C 175.250 175.250 175.880 -0.630 RESID 64 (E): CA 57.890 57.890 57.752 0.138 RESID 64 (E): CB 25.900 25.900 28.425 -2.525 RESID 64 (E): H 9.280 9.280 8.865 0.415 RESID 65 (S): N 114.730 114.730 115.394 -0.664 RESID 65 (S): HA 4.640 4.640 4.355 0.285 RESID 65 (S): C 172.160 172.160 174.253 -2.093 RESID 65 (S): CA 60.890 60.890 60.017 0.873 RESID 65 (S): CB 64.910 64.910 63.621 1.289 RESID 65 (S): H 7.670 7.670 7.282 0.388 RESID 66 (T): N 117.110 117.110 118.979 -1.869 RESID 66 (T): HA 5.270 5.270 5.239 0.031 RESID 66 (T): C 173.950 173.950 173.873 0.077 RESID 66 (T): CA 62.340 62.340 61.819 0.521 RESID 66 (T): CB 70.080 70.080 70.255 -0.175 RESID 66 (T): H 8.730 8.730 8.296 0.434 RESID 67 (L): N 127.110 127.110 127.696 -0.586 RESID 67 (L): HA 5.060 5.060 4.794 0.266 RESID 67 (L): C 175.770 175.770 175.174 0.596 RESID 67 (L): CA 53.900 53.900 54.132 -0.232 RESID 67 (L): CB 44.260 44.260 43.761 0.499 RESID 67 (L): H 9.410 9.410 8.762 0.648 RESID 68 (H): N 118.380 118.380 123.130 -4.750 RESID 68 (H): HA 5.240 5.240 5.262 -0.022 RESID 68 (H): C 173.150 173.150 173.459 -0.309 RESID 68 (H): CA 55.000 55.000 53.818 1.183 RESID 68 (H): CB 30.530 30.530 33.269 -2.739 RESID 68 (H): H 9.230 9.230 9.235 -0.005 RESID 69 (L): N 124.460 124.460 129.183 -4.723 RESID 69 (L): HA 5.190 5.190 4.927 0.263 RESID 69 (L): C 175.270 175.270 173.966 1.304 RESID 69 (L): CA 53.890 53.890 53.621 0.269 RESID 69 (L): CB 44.380 44.380 43.075 1.305 RESID 69 (L): H 8.340 8.340 8.004 0.336 RESID 70 (V): N 126.940 126.940 124.957 1.983 RESID 70 (V): HA 4.350 4.350 4.201 0.149 RESID 70 (V): C 174.000 174.000 174.435 -0.435 RESID 70 (V): CA 60.800 60.800 60.063 0.737 RESID 70 (V): CB 34.910 34.910 35.144 -0.234 RESID 70 (V): H 9.200 9.200 8.656 0.544 RESID 71 (L): N 123.130 123.130 123.208 -0.078 RESID 71 (L): HA 5.060 5.060 5.048 0.012 RESID 71 (L): C 177.830 177.830 176.258 1.572 RESID 71 (L): CA 53.940 53.940 53.859 0.081 RESID 71 (L): CB 42.850 42.850 43.700 -0.850 RESID 71 (L): H 8.120 8.120 8.281 -0.161 RESID 72 (R): N 123.490 123.490 124.362 -0.872 RESID 72 (R): HA 4.301 4.301 4.664 -0.363 RESID 72 (R): C 175.350 175.350 176.071 -0.721 RESID 72 (R): CA 55.610 55.610 53.707 1.903 RESID 72 (R): CB 31.350 31.350 32.745 -1.395 RESID 72 (R): H 8.580 8.580 8.497 0.083 N HA C CA CB H RESID 3 (I): -2.018 -0.140 -1.341 0.483 1.031 0.522 RESID 4 (F): -2.090 0.587 0.424 -0.673 0.193 0.173 RESID 5 (V): -1.391 -0.185 -0.029 -0.555 0.181 0.779 RESID 6 (K): -1.933 0.488 0.677 -0.117 0.139 0.003 RESID 7 (T): -3.309 0.594 0.272 -1.398 0.721 0.493 RESID 8 (L): 0.671 0.147 0.655 -0.219 0.385 0.306 RESID 9 (T): -1.917 0.085 -0.573 -0.198 0.692 -0.258 RESID 10 (G): -1.703 ----- 0.263 0.214 ----- -0.012 RESID 11 (K): -1.801 0.128 0.054 -0.514 0.254 -0.356 RESID 12 (T): -0.429 0.379 -0.554 -0.569 0.029 0.446 RESID 13 (I): 2.501 0.089 0.164 -0.484 0.347 0.606 RESID 14 (T): 1.334 0.172 0.394 0.010 -0.232 0.280 RESID 15 (L): -3.413 0.173 -1.069 -0.979 3.747 0.559 RESID 16 (E): -1.942 0.351 -0.464 -0.339 -0.099 -0.621 RESID 17 (V): -4.320 0.206 -0.900 -0.899 1.909 0.502 RESID 18 (E): 2.090 0.382 1.882 -1.936 -1.093 0.304 RESID 19 (P): ----- -0.291 -2.134 0.736 -0.245 ----- RESID 20 (S): -6.119 0.003 0.517 -0.409 0.542 -0.946 RESID 21 (D): -0.650 -0.115 0.942 1.142 -1.747 0.060 RESID 22 (T): -3.173 0.110 1.216 -0.593 0.501 -0.535 RESID 23 (I): -0.736 -0.217 1.497 -0.015 -2.379 0.119 RESID 24 (E): -0.266 0.114 -0.091 -0.074 -1.058 1.398 RESID 25 (N): 3.766 0.034 0.760 0.119 0.594 -0.447 RESID 26 (V): 0.939 -0.105 -0.143 1.076 -0.462 0.164 RESID 27 (K): -1.342 0.538 1.309 -0.450 1.617 0.578 RESID 28 (A): 2.545 0.238 1.386 -0.071 -0.582 -0.183 RESID 29 (K): -0.698 0.062 1.081 0.406 1.030 0.289 RESID 30 (I): 1.586 -0.127 0.678 0.902 -1.062 -0.052 RESID 31 (Q): 4.152 -0.252 0.511 1.409 -0.358 0.430 RESID 32 (D): -1.556 -0.036 -0.259 0.558 0.025 -0.765 RESID 33 (K): -3.017 0.027 -0.194 0.198 1.264 0.067 RESID 34 (E): -1.512 0.181 0.367 -0.880 1.485 0.513 RESID 35 (G): 0.183 ----- -0.233 0.993 ----- 0.816 RESID 36 (I): -0.069 0.140 -0.217 -0.086 2.579 -1.356 RESID 37 (P): ----- -0.072 0.912 0.195 0.452 ----- RESID 38 (P): ----- -0.032 0.107 0.447 0.955 ----- RESID 39 (D): -0.741 -0.147 0.587 0.714 -0.209 -0.149 RESID 40 (Q): 0.283 -0.166 0.071 0.006 -1.605 0.126 RESID 41 (Q): -2.516 -0.460 0.859 0.065 1.776 0.059 RESID 42 (R): 1.399 -0.249 -0.274 0.825 -1.488 0.138 RESID 43 (L): -1.527 ----- -0.772 -1.859 3.831 -0.213 RESID 44 (I): 2.692 -0.288 2.286 -0.357 -0.150 0.117 RESID 45 (F): -2.531 0.008 -0.140 0.219 0.597 0.059 RESID 46 (A): 4.351 0.188 -0.159 0.021 0.114 0.363 RESID 47 (G): -0.961 ----- -0.165 0.355 ----- -0.207 RESID 48 (K): 2.807 0.086 -0.375 0.405 -0.842 0.033 RESID 49 (Q): 1.346 0.253 -0.406 -1.607 -0.387 0.008 RESID 50 (L): 1.533 0.178 1.038 1.147 0.447 -0.145 RESID 51 (E): -0.996 0.449 -1.348 -0.971 0.571 0.209 RESID 52 (D): -4.298 -0.168 0.095 0.007 0.091 -0.623 RESID 53 (G): 1.432 ----- 1.244 0.216 ----- 0.723 RESID 54 (R): -1.159 0.099 0.148 0.392 -0.162 0.206 RESID 55 (T): -4.293 0.493 0.340 -0.907 1.234 0.107 RESID 56 (L): -2.605 0.025 1.787 0.588 -1.167 -0.274 RESID 57 (S): -2.104 0.141 1.283 -0.578 0.190 0.342 RESID 58 (D): 1.317 -0.025 0.084 0.281 -0.245 0.264 RESID 59 (Y): 0.053 -0.080 -0.272 1.185 2.459 0.009 RESID 60 (N): -2.189 0.004 -0.399 -0.141 0.118 0.307 RESID 61 (I): -1.225 -0.627 -0.824 0.956 -0.773 -1.007 RESID 62 (Q): -2.291 -0.086 0.212 -0.447 1.113 -0.269 RESID 63 (K): 0.205 0.079 -0.681 0.040 0.978 0.013 RESID 64 (E): -4.060 -0.118 -0.630 0.138 -2.525 0.415 RESID 65 (S): -0.664 0.285 -2.093 0.873 1.289 0.388 RESID 66 (T): -1.869 0.031 0.077 0.521 -0.175 0.434 RESID 67 (L): -0.586 0.266 0.596 -0.232 0.499 0.648 RESID 68 (H): -4.750 -0.022 -0.309 1.183 -2.739 -0.005 RESID 69 (L): -4.723 0.263 1.304 0.269 1.305 0.336 RESID 70 (V): 1.983 0.149 -0.435 0.737 -0.234 0.544 RESID 71 (L): -0.078 0.012 1.572 0.081 -0.850 -0.161 RESID 72 (R): -0.872 -0.363 -0.721 1.903 -1.395 0.083 DATA CS_STAT_INFO N RMS: 2.369 ppm Count: 68 Average Difference: 0.770 +/- 2.257 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 74 Average Difference: -0.072 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 71 Average Difference: -0.167 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 0.747 ppm Count: 71 Average Difference: -0.047 +/- 0.751 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 67 Average Difference: -0.205 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 68 Average Difference: -0.106 +/- 0.459 ppm ############################################################################ For conformer 90: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.407 2.813 RESID 2 (Q): HA 5.249 5.249 5.248 0.001 RESID 2 (Q): C 175.920 175.920 175.450 0.470 RESID 2 (Q): CA 55.080 55.080 54.757 0.323 RESID 2 (Q): CB 30.760 30.760 30.362 0.398 RESID 2 (Q): H 8.900 8.900 8.364 0.536 RESID 3 (I): N 115.340 115.340 116.433 -1.093 RESID 3 (I): HA 4.213 4.213 4.143 0.070 RESID 3 (I): C 172.450 172.450 173.620 -1.170 RESID 3 (I): CA 59.570 59.570 59.952 -0.382 RESID 3 (I): CB 42.210 42.210 41.137 1.073 RESID 3 (I): H 8.320 8.320 8.510 -0.190 RESID 4 (F): N 118.110 118.110 118.773 -0.663 RESID 4 (F): HA 5.630 5.630 5.578 0.052 RESID 4 (F): C 175.320 175.320 175.800 -0.480 RESID 4 (F): CA 55.210 55.210 55.554 -0.344 RESID 4 (F): CB 41.480 41.480 42.157 -0.677 RESID 4 (F): H 8.610 8.610 7.869 0.741 RESID 5 (V): N 121.000 121.000 119.399 1.601 RESID 5 (V): HA 4.725 4.725 4.967 -0.242 RESID 5 (V): C 174.870 174.870 175.110 -0.240 RESID 5 (V): CA 60.620 60.620 61.059 -0.439 RESID 5 (V): CB 34.230 34.230 34.689 -0.459 RESID 5 (V): H 9.300 9.300 9.042 0.258 RESID 6 (K): N 127.520 127.520 128.883 -1.363 RESID 6 (K): HA 5.367 5.367 5.234 0.133 RESID 6 (K): C 177.140 177.140 176.538 0.602 RESID 6 (K): CA 54.520 54.520 55.089 -0.569 RESID 6 (K): CB 35.050 35.050 34.648 0.402 RESID 6 (K): H 8.820 8.820 8.878 -0.058 RESID 7 (T): N 115.400 115.400 118.165 -2.765 RESID 7 (T): HA 4.970 4.970 4.631 0.339 RESID 7 (T): C 176.910 176.910 175.639 1.271 RESID 7 (T): CA 60.470 60.470 60.559 -0.089 RESID 7 (T): CB 70.630 70.630 70.720 -0.090 RESID 7 (T): H 8.730 8.730 8.592 0.138 RESID 8 (L): N 121.330 121.330 123.914 -2.584 RESID 8 (L): HA 4.310 4.310 4.338 -0.028 RESID 8 (L): C 178.800 178.800 176.850 1.950 RESID 8 (L): CA 57.580 57.580 57.169 0.411 RESID 8 (L): CB 41.970 41.970 42.060 -0.090 RESID 8 (L): H 9.100 9.100 8.495 0.605 RESID 9 (T): N 105.590 105.590 109.623 -4.033 RESID 9 (T): HA 4.428 4.428 4.376 0.052 RESID 9 (T): C 175.520 175.520 175.627 -0.107 RESID 9 (T): CA 61.400 61.400 61.652 -0.252 RESID 9 (T): CB 69.140 69.140 69.506 -0.366 RESID 9 (T): H 7.630 7.630 7.654 -0.024 RESID 10 (G): N 108.890 108.890 111.556 -2.666 RESID 10 (G): C 174.070 174.070 174.208 -0.138 RESID 10 (G): CA 45.460 45.460 44.825 0.635 RESID 10 (G): H 7.810 7.810 8.361 -0.551 RESID 11 (K): N 121.600 121.600 121.363 0.237 RESID 11 (K): HA 4.361 4.361 4.355 0.006 RESID 11 (K): C 175.940 175.940 175.358 0.582 RESID 11 (K): CA 56.280 56.280 56.827 -0.547 RESID 11 (K): CB 33.200 33.200 32.971 0.229 RESID 11 (K): H 7.280 7.280 8.047 -0.767 RESID 12 (T): N 120.440 120.440 118.258 2.182 RESID 12 (T): HA 5.046 5.046 5.341 -0.295 RESID 12 (T): C 174.320 174.320 173.947 0.373 RESID 12 (T): CA 62.390 62.390 61.299 1.091 RESID 12 (T): CB 69.910 69.910 70.740 -0.830 RESID 12 (T): H 8.650 8.650 8.219 0.431 RESID 13 (I): N 127.110 127.110 125.811 1.299 RESID 13 (I): HA 4.544 4.544 4.463 0.081 RESID 13 (I): C 175.220 175.220 174.844 0.376 RESID 13 (I): CA 59.980 59.980 60.730 -0.750 RESID 13 (I): CB 40.950 40.950 41.895 -0.945 RESID 13 (I): H 9.450 9.450 8.437 1.013 RESID 14 (T): N 121.520 121.520 124.380 -2.860 RESID 14 (T): HA 4.964 4.964 4.927 0.037 RESID 14 (T): C 173.790 173.790 173.935 -0.145 RESID 14 (T): CA 61.940 61.940 61.875 0.065 RESID 14 (T): CB 69.650 69.650 69.557 0.093 RESID 14 (T): H 8.710 8.710 8.600 0.110 RESID 15 (L): N 124.800 124.800 128.542 -3.742 RESID 15 (L): HA 4.780 4.780 4.580 0.200 RESID 15 (L): C 174.670 174.670 175.868 -1.198 RESID 15 (L): CA 52.830 52.830 53.002 -0.172 RESID 15 (L): CB 47.070 47.070 42.144 4.926 RESID 15 (L): H 8.710 8.710 8.741 -0.031 RESID 16 (E): N 122.160 122.160 123.929 -1.769 RESID 16 (E): HA 4.917 4.917 5.053 -0.136 RESID 16 (E): C 175.860 175.860 175.943 -0.083 RESID 16 (E): CA 54.820 54.820 55.625 -0.805 RESID 16 (E): CB 29.450 29.450 30.424 -0.974 RESID 16 (E): H 8.140 8.140 8.783 -0.643 RESID 17 (V): N 117.210 117.210 119.728 -2.518 RESID 17 (V): HA 4.714 4.714 4.852 -0.138 RESID 17 (V): C 174.160 174.160 174.763 -0.603 RESID 17 (V): CA 58.430 58.430 58.574 -0.144 RESID 17 (V): CB 36.400 36.400 34.719 1.681 RESID 17 (V): H 8.900 8.900 8.371 0.529 RESID 18 (E): N 118.990 118.990 119.811 -0.821 RESID 18 (E): HA 5.079 5.079 4.883 0.196 RESID 18 (E): C 176.160 176.160 175.179 0.981 RESID 18 (E): CA 52.720 52.720 52.442 0.278 RESID 18 (E): CB 30.310 30.310 32.293 -1.983 RESID 18 (E): H 8.640 8.640 8.959 -0.319 RESID 19 (P): HA 4.141 4.141 4.257 -0.116 RESID 19 (P): C 175.310 175.310 178.254 -2.944 RESID 19 (P): CA 65.470 65.470 65.433 0.037 RESID 19 (P): CB 31.950 31.950 31.859 0.091 RESID 20 (S): N 103.400 103.400 112.659 -9.259 RESID 20 (S): HA 4.370 4.370 4.102 0.268 RESID 20 (S): C 174.660 174.660 174.915 -0.255 RESID 20 (S): CA 57.400 57.400 60.342 -2.942 RESID 20 (S): CB 63.370 63.370 62.879 0.491 RESID 20 (S): H 7.040 7.040 8.176 -1.136 RESID 21 (D): N 123.480 123.480 122.180 1.300 RESID 21 (D): HA 4.695 4.695 4.735 -0.040 RESID 21 (D): C 176.360 176.360 175.887 0.473 RESID 21 (D): CA 55.700 55.700 55.410 0.290 RESID 21 (D): CB 40.800 40.800 42.013 -1.213 RESID 21 (D): H 8.030 8.030 7.925 0.105 RESID 22 (T): N 108.800 108.800 113.335 -4.535 RESID 22 (T): HA 4.920 4.920 4.492 0.428 RESID 22 (T): C 176.750 176.750 176.364 0.386 RESID 22 (T): CA 59.690 59.690 62.338 -2.648 RESID 22 (T): CB 71.200 71.200 69.934 1.266 RESID 22 (T): H 7.900 7.900 8.227 -0.327 RESID 23 (I): N 121.190 121.190 123.879 -2.689 RESID 23 (I): HA 3.657 3.657 3.616 0.041 RESID 23 (I): C 179.040 179.040 177.640 1.400 RESID 23 (I): CA 62.260 62.260 63.574 -1.314 RESID 23 (I): CB 34.350 34.350 36.252 -1.902 RESID 23 (I): H 8.560 8.560 9.118 -0.558 RESID 24 (E): N 120.830 120.830 120.584 0.246 RESID 24 (E): HA 3.917 3.917 3.892 0.025 RESID 24 (E): C 178.640 178.640 178.926 -0.286 RESID 24 (E): CA 60.220 60.220 59.859 0.361 RESID 24 (E): CB 28.280 28.280 29.341 -1.061 RESID 24 (E): H 9.760 9.760 7.888 1.872 RESID 25 (N): N 120.570 120.570 116.849 3.721 RESID 25 (N): HA 4.525 4.525 4.521 0.004 RESID 25 (N): C 178.380 178.380 177.713 0.667 RESID 25 (N): CA 56.060 56.060 56.122 -0.062 RESID 25 (N): CB 38.450 38.450 38.660 -0.210 RESID 25 (N): H 7.920 7.920 7.806 0.114 RESID 26 (V): N 121.710 121.710 120.381 1.329 RESID 26 (V): HA 3.397 3.397 3.639 -0.242 RESID 26 (V): C 177.950 177.950 177.730 0.220 RESID 26 (V): CA 67.660 67.660 65.966 1.694 RESID 26 (V): CB 30.840 30.840 30.904 -0.064 RESID 26 (V): H 8.070 8.070 7.704 0.366 RESID 27 (K): N 118.860 118.860 120.176 -1.316 RESID 27 (K): HA 4.580 4.580 4.167 0.413 RESID 27 (K): C 180.550 180.550 179.255 1.295 RESID 27 (K): CA 59.250 59.250 59.716 -0.466 RESID 27 (K): CB 33.730 33.730 32.080 1.650 RESID 27 (K): H 8.560 8.560 8.124 0.436 RESID 28 (A): N 123.440 123.440 121.738 1.702 RESID 28 (A): HA 4.160 4.160 3.946 0.214 RESID 28 (A): C 180.300 180.300 179.383 0.917 RESID 28 (A): CA 55.370 55.370 55.330 0.041 RESID 28 (A): CB 17.710 17.710 18.303 -0.593 RESID 28 (A): H 8.060 8.060 7.857 0.203 RESID 29 (K): N 119.940 119.940 118.689 1.251 RESID 29 (K): HA 4.207 4.207 4.037 0.170 RESID 29 (K): C 180.320 180.320 179.000 1.320 RESID 29 (K): CA 59.650 59.650 59.187 0.464 RESID 29 (K): CB 33.290 33.290 32.453 0.837 RESID 29 (K): H 7.850 7.850 7.412 0.438 RESID 30 (I): N 121.080 121.080 119.839 1.241 RESID 30 (I): HA 3.507 3.507 3.628 -0.121 RESID 30 (I): C 178.310 178.310 177.249 1.061 RESID 30 (I): CA 66.150 66.150 65.252 0.898 RESID 30 (I): CB 36.800 36.800 37.816 -1.016 RESID 30 (I): H 8.280 8.280 8.008 0.272 RESID 31 (Q): N 123.490 123.490 119.814 3.676 RESID 31 (Q): HA 3.829 3.829 3.952 -0.123 RESID 31 (Q): C 178.890 178.890 177.613 1.277 RESID 31 (Q): CA 60.000 60.000 58.784 1.216 RESID 31 (Q): CB 27.720 27.720 28.549 -0.829 RESID 31 (Q): H 8.580 8.580 7.959 0.621 RESID 32 (D): N 119.360 119.360 118.892 0.468 RESID 32 (D): HA 4.354 4.354 4.408 -0.054 RESID 32 (D): C 177.250 177.250 177.570 -0.320 RESID 32 (D): CA 57.190 57.190 56.699 0.491 RESID 32 (D): CB 40.580 40.580 40.925 -0.345 RESID 32 (D): H 8.010 8.010 7.774 0.236 RESID 33 (K): N 115.130 115.130 117.719 -2.589 RESID 33 (K): HA 4.337 4.337 4.394 -0.057 RESID 33 (K): C 177.870 177.870 177.485 0.385 RESID 33 (K): CA 58.050 58.050 57.069 0.981 RESID 33 (K): CB 34.170 34.170 34.995 -0.825 RESID 33 (K): H 7.430 7.430 7.608 -0.178 RESID 34 (E): N 113.870 113.870 117.797 -3.927 RESID 34 (E): HA 4.625 4.625 4.516 0.109 RESID 34 (E): C 177.840 177.840 176.576 1.264 RESID 34 (E): CA 55.170 55.170 55.640 -0.470 RESID 34 (E): CB 32.660 32.660 30.615 2.045 RESID 34 (E): H 8.740 8.740 7.796 0.944 RESID 35 (G): N 108.650 108.650 108.475 0.175 RESID 35 (G): C 173.960 173.960 174.617 -0.657 RESID 35 (G): CA 46.080 46.080 46.225 -0.145 RESID 35 (G): H 8.530 8.530 7.991 0.539 RESID 36 (I): N 119.880 119.880 118.657 1.223 RESID 36 (I): HA 4.445 4.445 4.456 -0.011 RESID 36 (I): C 173.590 173.590 174.028 -0.438 RESID 36 (I): CA 57.750 57.750 56.779 0.972 RESID 36 (I): CB 40.580 40.580 36.863 3.717 RESID 36 (I): H 6.150 6.150 7.616 -1.466 RESID 37 (P): HA 4.634 4.634 4.690 -0.056 RESID 37 (P): C 176.940 176.940 176.847 0.093 RESID 37 (P): CA 61.660 61.660 61.627 0.033 RESID 37 (P): CB 31.850 31.850 31.407 0.443 RESID 38 (P): HA 4.117 4.117 4.081 0.036 RESID 38 (P): C 178.320 178.320 178.432 -0.112 RESID 38 (P): CA 66.260 66.260 65.987 0.273 RESID 38 (P): CB 32.890 32.890 31.554 1.336 RESID 39 (D): N 113.380 113.380 116.827 -3.447 RESID 39 (D): HA 4.430 4.430 4.304 0.126 RESID 39 (D): C 177.090 177.090 177.001 0.089 RESID 39 (D): CA 55.640 55.640 56.525 -0.885 RESID 39 (D): CB 39.540 39.540 40.315 -0.775 RESID 39 (D): H 8.550 8.550 8.587 -0.037 RESID 40 (Q): N 116.780 116.780 115.830 0.950 RESID 40 (Q): HA 4.464 4.464 4.326 0.138 RESID 40 (Q): C 175.380 175.380 176.798 -1.418 RESID 40 (Q): CA 55.640 55.640 57.228 -1.589 RESID 40 (Q): CB 30.140 30.140 29.551 0.589 RESID 40 (Q): H 7.820 7.820 7.795 0.025 RESID 41 (Q): N 117.720 117.720 119.224 -1.504 RESID 41 (Q): HA 4.244 4.244 4.274 -0.030 RESID 41 (Q): C 176.300 176.300 175.663 0.637 RESID 41 (Q): CA 56.470 56.470 55.967 0.503 RESID 41 (Q): CB 31.650 31.650 28.688 2.962 RESID 41 (Q): H 7.480 7.480 7.310 0.170 RESID 42 (R): N 122.680 122.680 126.258 -3.578 RESID 42 (R): HA 4.500 4.500 4.392 0.108 RESID 42 (R): C 174.050 174.050 174.730 -0.680 RESID 42 (R): CA 55.050 55.050 55.155 -0.105 RESID 42 (R): CB 31.750 31.750 30.348 1.402 RESID 42 (R): H 8.530 8.530 8.228 0.302 RESID 43 (L): N 124.040 124.040 126.807 -2.767 RESID 43 (L): C 175.290 175.290 175.116 0.174 RESID 43 (L): CA 52.980 52.980 53.993 -1.013 RESID 43 (L): CB 45.790 45.790 43.545 2.245 RESID 43 (L): H 8.820 8.820 8.456 0.364 RESID 44 (I): N 121.920 121.920 125.272 -3.352 RESID 44 (I): HA 4.992 4.992 5.142 -0.150 RESID 44 (I): C 176.060 176.060 174.528 1.532 RESID 44 (I): CA 58.980 58.980 59.948 -0.968 RESID 44 (I): CB 41.420 41.420 42.062 -0.642 RESID 44 (I): H 9.030 9.030 8.297 0.733 RESID 45 (F): N 125.390 125.390 126.033 -0.643 RESID 45 (F): HA 5.045 5.045 4.986 0.059 RESID 45 (F): C 174.470 174.470 174.375 0.095 RESID 45 (F): CA 57.020 57.020 57.045 -0.025 RESID 45 (F): CB 43.760 43.760 42.907 0.853 RESID 45 (F): H 8.830 8.830 9.032 -0.202 RESID 46 (A): N 132.200 132.200 129.703 2.497 RESID 46 (A): HA 3.690 3.690 3.714 -0.024 RESID 46 (A): C 177.290 177.290 177.632 -0.342 RESID 46 (A): CA 52.540 52.540 52.882 -0.342 RESID 46 (A): CB 16.570 16.570 16.697 -0.127 RESID 46 (A): H 8.810 8.810 8.798 0.012 RESID 47 (G): N 102.340 102.340 102.302 0.038 RESID 47 (G): C 173.810 173.810 174.202 -0.392 RESID 47 (G): CA 45.350 45.350 44.902 0.448 RESID 47 (G): H 8.130 8.130 8.410 -0.280 RESID 48 (K): N 121.570 121.570 120.007 1.563 RESID 48 (K): HA 4.622 4.622 4.663 -0.041 RESID 48 (K): C 174.700 174.700 175.466 -0.766 RESID 48 (K): CA 54.550 54.550 54.294 0.256 RESID 48 (K): CB 34.530 34.530 35.086 -0.556 RESID 48 (K): H 7.980 7.980 8.039 -0.059 RESID 49 (Q): N 122.410 122.410 121.103 1.307 RESID 49 (Q): HA 4.560 4.560 4.664 -0.104 RESID 49 (Q): C 175.670 175.670 176.149 -0.479 RESID 49 (Q): CA 55.740 55.740 56.040 -0.300 RESID 49 (Q): CB 29.000 29.000 29.766 -0.766 RESID 49 (Q): H 8.600 8.600 8.526 0.074 RESID 50 (L): N 125.520 125.520 124.321 1.199 RESID 50 (L): HA 4.090 4.090 4.077 0.013 RESID 50 (L): C 176.660 176.660 176.004 0.656 RESID 50 (L): CA 54.240 54.240 53.394 0.847 RESID 50 (L): CB 41.570 41.570 40.912 0.658 RESID 50 (L): H 8.530 8.530 8.488 0.042 RESID 51 (E): N 122.940 122.940 124.950 -2.010 RESID 51 (E): HA 4.488 4.488 4.141 0.347 RESID 51 (E): C 175.870 175.870 177.107 -1.237 RESID 51 (E): CA 55.960 55.960 56.900 -0.940 RESID 51 (E): CB 31.570 31.570 31.233 0.337 RESID 51 (E): H 8.400 8.400 8.023 0.377 RESID 52 (D): N 120.030 120.030 124.764 -4.734 RESID 52 (D): HA 4.359 4.359 4.539 -0.180 RESID 52 (D): C 177.330 177.330 177.609 -0.279 RESID 52 (D): CA 56.960 56.960 56.643 0.317 RESID 52 (D): CB 40.850 40.850 40.747 0.103 RESID 52 (D): H 8.160 8.160 8.729 -0.569 RESID 53 (G): N 106.660 106.660 106.723 -0.063 RESID 53 (G): C 174.870 174.870 173.840 1.030 RESID 53 (G): CA 45.170 45.170 44.763 0.407 RESID 53 (G): H 9.390 9.390 8.638 0.752 RESID 54 (R): N 119.050 119.050 120.545 -1.495 RESID 54 (R): HA 4.695 4.695 4.643 0.052 RESID 54 (R): C 175.350 175.350 175.224 0.126 RESID 54 (R): CA 54.390 54.390 54.244 0.146 RESID 54 (R): CB 32.650 32.650 33.144 -0.494 RESID 54 (R): H 7.460 7.460 7.453 0.007 RESID 55 (T): N 108.400 108.400 111.510 -3.110 RESID 55 (T): HA 5.240 5.240 5.083 0.157 RESID 55 (T): C 176.560 176.560 176.046 0.514 RESID 55 (T): CA 59.690 59.690 60.169 -0.479 RESID 55 (T): CB 72.260 72.260 71.486 0.774 RESID 55 (T): H 8.730 8.730 8.343 0.387 RESID 56 (L): N 117.920 117.920 121.068 -3.148 RESID 56 (L): HA 4.060 4.060 4.029 0.030 RESID 56 (L): C 180.810 180.810 178.939 1.871 RESID 56 (L): CA 58.710 58.710 58.201 0.509 RESID 56 (L): CB 40.370 40.370 41.681 -1.311 RESID 56 (L): H 8.140 8.140 8.287 -0.147 RESID 57 (S): N 113.330 113.330 115.522 -2.192 RESID 57 (S): HA 4.370 4.370 4.148 0.222 RESID 57 (S): C 178.310 178.310 176.849 1.461 RESID 57 (S): CA 61.080 61.080 61.754 -0.674 RESID 57 (S): CB 62.530 62.530 62.397 0.133 RESID 57 (S): H 8.470 8.470 8.068 0.402 RESID 58 (D): N 124.190 124.190 122.305 1.885 RESID 58 (D): HA 4.296 4.296 4.346 -0.050 RESID 58 (D): C 177.400 177.400 177.804 -0.404 RESID 58 (D): CA 57.180 57.180 57.109 0.071 RESID 58 (D): CB 40.100 40.100 40.483 -0.383 RESID 58 (D): H 7.930 7.930 7.669 0.261 RESID 59 (Y): N 115.510 115.510 114.767 0.743 RESID 59 (Y): HA 4.670 4.670 4.717 -0.047 RESID 59 (Y): C 174.700 174.700 175.574 -0.874 RESID 59 (Y): CA 58.250 58.250 57.735 0.515 RESID 59 (Y): CB 40.070 40.070 38.527 1.543 RESID 59 (Y): H 7.250 7.250 7.421 -0.171 RESID 60 (N): N 115.900 115.900 115.545 0.355 RESID 60 (N): HA 4.355 4.355 4.422 -0.067 RESID 60 (N): C 174.340 174.340 174.151 0.189 RESID 60 (N): CA 54.120 54.120 54.136 -0.016 RESID 60 (N): CB 37.410 37.410 37.383 0.027 RESID 60 (N): H 8.150 8.150 8.011 0.139 RESID 61 (I): N 118.600 118.600 121.347 -2.747 RESID 61 (I): HA 3.393 3.393 3.837 -0.444 RESID 61 (I): C 174.610 174.610 175.258 -0.648 RESID 61 (I): CA 62.420 62.420 61.566 0.854 RESID 61 (I): CB 36.740 36.740 37.830 -1.090 RESID 61 (I): H 7.250 7.250 8.328 -1.078 RESID 62 (Q): N 124.740 124.740 125.417 -0.677 RESID 62 (Q): HA 4.506 4.506 4.679 -0.173 RESID 62 (Q): C 175.970 175.970 175.512 0.458 RESID 62 (Q): CA 53.660 53.660 53.346 0.314 RESID 62 (Q): CB 31.650 31.650 31.144 0.506 RESID 62 (Q): H 7.610 7.610 8.191 -0.581 RESID 63 (K): N 120.300 120.300 120.471 -0.171 RESID 63 (K): HA 4.001 4.001 3.931 0.070 RESID 63 (K): C 175.810 175.810 177.564 -1.754 RESID 63 (K): CA 57.790 57.790 58.023 -0.233 RESID 63 (K): CB 32.650 32.650 32.108 0.541 RESID 63 (K): H 8.490 8.490 8.654 -0.164 RESID 64 (E): N 113.950 113.950 118.209 -4.259 RESID 64 (E): HA 3.465 3.465 3.627 -0.162 RESID 64 (E): C 175.250 175.250 175.590 -0.340 RESID 64 (E): CA 57.890 57.890 57.820 0.070 RESID 64 (E): CB 25.900 25.900 27.371 -1.471 RESID 64 (E): H 9.280 9.280 8.615 0.665 RESID 65 (S): N 114.730 114.730 116.908 -2.178 RESID 65 (S): HA 4.640 4.640 4.466 0.174 RESID 65 (S): C 172.160 172.160 174.953 -2.793 RESID 65 (S): CA 60.890 60.890 59.919 0.971 RESID 65 (S): CB 64.910 64.910 63.327 1.583 RESID 65 (S): H 7.670 7.670 7.667 0.003 RESID 66 (T): N 117.110 117.110 123.020 -5.910 RESID 66 (T): HA 5.270 5.270 4.518 0.752 RESID 66 (T): C 173.950 173.950 174.343 -0.393 RESID 66 (T): CA 62.340 62.340 63.557 -1.217 RESID 66 (T): CB 70.080 70.080 69.397 0.683 RESID 66 (T): H 8.730 8.730 8.565 0.165 RESID 67 (L): N 127.110 127.110 127.724 -0.614 RESID 67 (L): HA 5.060 5.060 4.914 0.146 RESID 67 (L): C 175.770 175.770 175.325 0.445 RESID 67 (L): CA 53.900 53.900 53.821 0.079 RESID 67 (L): CB 44.260 44.260 44.537 -0.277 RESID 67 (L): H 9.410 9.410 8.825 0.585 RESID 68 (H): N 118.380 118.380 118.340 0.040 RESID 68 (H): HA 5.240 5.240 5.800 -0.560 RESID 68 (H): C 173.150 173.150 174.286 -1.136 RESID 68 (H): CA 55.000 55.000 53.761 1.238 RESID 68 (H): CB 30.530 30.530 34.259 -3.729 RESID 68 (H): H 9.230 9.230 8.864 0.366 RESID 69 (L): N 124.460 124.460 122.054 2.406 RESID 69 (L): HA 5.190 5.190 4.707 0.483 RESID 69 (L): C 175.270 175.270 173.748 1.522 RESID 69 (L): CA 53.890 53.890 55.748 -1.858 RESID 69 (L): CB 44.380 44.380 44.529 -0.149 RESID 69 (L): H 8.340 8.340 7.496 0.844 RESID 70 (V): N 126.940 126.940 123.771 3.169 RESID 70 (V): HA 4.350 4.350 4.479 -0.129 RESID 70 (V): C 174.000 174.000 173.706 0.294 RESID 70 (V): CA 60.800 60.800 60.647 0.153 RESID 70 (V): CB 34.910 34.910 36.398 -1.488 RESID 70 (V): H 9.200 9.200 7.931 1.269 RESID 71 (L): N 123.130 123.130 122.383 0.747 RESID 71 (L): HA 5.060 5.060 5.256 -0.196 RESID 71 (L): C 177.830 177.830 176.099 1.731 RESID 71 (L): CA 53.940 53.940 52.707 1.233 RESID 71 (L): CB 42.850 42.850 44.711 -1.861 RESID 71 (L): H 8.120 8.120 8.176 -0.056 RESID 72 (R): N 123.490 123.490 124.479 -0.989 RESID 72 (R): HA 4.301 4.301 4.493 -0.192 RESID 72 (R): C 175.350 175.350 175.031 0.319 RESID 72 (R): CA 55.610 55.610 55.935 -0.325 RESID 72 (R): CB 31.350 31.350 31.008 0.342 RESID 72 (R): H 8.580 8.580 8.350 0.230 N HA C CA CB H RESID 3 (I): -1.093 0.070 -1.170 -0.382 1.073 -0.190 RESID 4 (F): -0.663 0.052 -0.480 -0.344 -0.677 0.741 RESID 5 (V): 1.601 -0.242 -0.240 -0.439 -0.459 0.258 RESID 6 (K): -1.363 0.133 0.602 -0.569 0.402 -0.058 RESID 7 (T): -2.765 0.339 1.271 -0.089 -0.090 0.138 RESID 8 (L): -2.584 -0.028 1.950 0.411 -0.090 0.605 RESID 9 (T): -4.033 0.052 -0.107 -0.252 -0.366 -0.024 RESID 10 (G): -2.666 ----- -0.138 0.635 ----- -0.551 RESID 11 (K): 0.237 0.006 0.582 -0.547 0.229 -0.767 RESID 12 (T): 2.182 -0.295 0.373 1.091 -0.830 0.431 RESID 13 (I): 1.299 0.081 0.376 -0.750 -0.945 1.013 RESID 14 (T): -2.860 0.037 -0.145 0.065 0.093 0.110 RESID 15 (L): -3.742 0.200 -1.198 -0.172 4.926 -0.031 RESID 16 (E): -1.769 -0.136 -0.083 -0.805 -0.974 -0.643 RESID 17 (V): -2.518 -0.138 -0.603 -0.144 1.681 0.529 RESID 18 (E): -0.821 0.196 0.981 0.278 -1.983 -0.319 RESID 19 (P): ----- -0.116 -2.944 0.037 0.091 ----- RESID 20 (S): -9.259 0.268 -0.255 -2.942 0.491 -1.136 RESID 21 (D): 1.300 -0.040 0.473 0.290 -1.213 0.105 RESID 22 (T): -4.535 0.428 0.386 -2.648 1.266 -0.327 RESID 23 (I): -2.689 0.041 1.400 -1.314 -1.902 -0.558 RESID 24 (E): 0.246 0.025 -0.286 0.361 -1.061 1.872 RESID 25 (N): 3.721 0.004 0.667 -0.062 -0.210 0.114 RESID 26 (V): 1.329 -0.242 0.220 1.694 -0.064 0.366 RESID 27 (K): -1.316 0.413 1.295 -0.466 1.650 0.436 RESID 28 (A): 1.702 0.214 0.917 0.041 -0.593 0.203 RESID 29 (K): 1.251 0.170 1.320 0.464 0.837 0.438 RESID 30 (I): 1.241 -0.121 1.061 0.898 -1.016 0.272 RESID 31 (Q): 3.676 -0.123 1.277 1.216 -0.829 0.621 RESID 32 (D): 0.468 -0.054 -0.320 0.491 -0.345 0.236 RESID 33 (K): -2.589 -0.057 0.385 0.981 -0.825 -0.178 RESID 34 (E): -3.927 0.109 1.264 -0.470 2.045 0.944 RESID 35 (G): 0.175 ----- -0.657 -0.145 ----- 0.539 RESID 36 (I): 1.223 -0.011 -0.438 0.972 3.717 -1.466 RESID 37 (P): ----- -0.056 0.093 0.033 0.443 ----- RESID 38 (P): ----- 0.036 -0.112 0.273 1.336 ----- RESID 39 (D): -3.447 0.126 0.089 -0.885 -0.775 -0.037 RESID 40 (Q): 0.950 0.138 -1.418 -1.589 0.589 0.025 RESID 41 (Q): -1.504 -0.030 0.637 0.503 2.962 0.170 RESID 42 (R): -3.578 0.108 -0.680 -0.105 1.402 0.302 RESID 43 (L): -2.767 ----- 0.174 -1.013 2.245 0.364 RESID 44 (I): -3.352 -0.150 1.532 -0.968 -0.642 0.733 RESID 45 (F): -0.643 0.059 0.095 -0.025 0.853 -0.202 RESID 46 (A): 2.497 -0.024 -0.342 -0.342 -0.127 0.012 RESID 47 (G): 0.038 ----- -0.392 0.448 ----- -0.280 RESID 48 (K): 1.563 -0.041 -0.766 0.256 -0.556 -0.059 RESID 49 (Q): 1.307 -0.104 -0.479 -0.300 -0.766 0.074 RESID 50 (L): 1.199 0.013 0.656 0.847 0.658 0.042 RESID 51 (E): -2.010 0.347 -1.237 -0.940 0.337 0.377 RESID 52 (D): -4.734 -0.180 -0.279 0.317 0.103 -0.569 RESID 53 (G): -0.063 ----- 1.030 0.407 ----- 0.752 RESID 54 (R): -1.495 0.052 0.126 0.146 -0.494 0.007 RESID 55 (T): -3.110 0.157 0.514 -0.479 0.774 0.387 RESID 56 (L): -3.148 0.030 1.871 0.509 -1.311 -0.147 RESID 57 (S): -2.192 0.222 1.461 -0.674 0.133 0.402 RESID 58 (D): 1.885 -0.050 -0.404 0.071 -0.383 0.261 RESID 59 (Y): 0.743 -0.047 -0.874 0.515 1.543 -0.171 RESID 60 (N): 0.355 -0.067 0.189 -0.016 0.027 0.139 RESID 61 (I): -2.747 -0.444 -0.648 0.854 -1.090 -1.078 RESID 62 (Q): -0.677 -0.173 0.458 0.314 0.506 -0.581 RESID 63 (K): -0.171 0.070 -1.754 -0.233 0.541 -0.164 RESID 64 (E): -4.259 -0.162 -0.340 0.070 -1.471 0.665 RESID 65 (S): -2.178 0.174 -2.793 0.971 1.583 0.003 RESID 66 (T): -5.910 0.752 -0.393 -1.217 0.683 0.165 RESID 67 (L): -0.614 0.146 0.445 0.079 -0.277 0.585 RESID 68 (H): 0.040 -0.560 -1.136 1.238 -3.729 0.366 RESID 69 (L): 2.406 0.483 1.522 -1.858 -0.149 0.844 RESID 70 (V): 3.169 -0.129 0.294 0.153 -1.488 1.269 RESID 71 (L): 0.747 -0.196 1.731 1.233 -1.861 -0.056 RESID 72 (R): -0.989 -0.192 0.319 -0.325 0.342 0.230 DATA CS_STAT_INFO N RMS: 2.619 ppm Count: 68 Average Difference: 0.874 +/- 2.487 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 74 Average Difference: -0.047 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.974 ppm Count: 71 Average Difference: -0.104 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 0.831 ppm Count: 71 Average Difference: 0.057 +/- 0.835 ppm DATA CS_STAT_INFO CB RMS: 1.346 ppm Count: 67 Average Difference: -0.095 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 68 Average Difference: -0.134 +/- 0.546 ppm ############################################################################ For conformer 91: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 123.283 -0.063 RESID 2 (Q): HA 5.249 5.249 4.858 0.391 RESID 2 (Q): C 175.920 175.920 174.808 1.112 RESID 2 (Q): CA 55.080 55.080 54.852 0.228 RESID 2 (Q): CB 30.760 30.760 30.402 0.358 RESID 2 (Q): H 8.900 8.900 8.520 0.380 RESID 3 (I): N 115.340 115.340 118.186 -2.846 RESID 3 (I): HA 4.213 4.213 4.078 0.135 RESID 3 (I): C 172.450 172.450 173.776 -1.326 RESID 3 (I): CA 59.570 59.570 59.672 -0.102 RESID 3 (I): CB 42.210 42.210 40.413 1.797 RESID 3 (I): H 8.320 8.320 7.455 0.865 RESID 4 (F): N 118.110 118.110 119.565 -1.455 RESID 4 (F): HA 5.630 5.630 5.274 0.356 RESID 4 (F): C 175.320 175.320 174.795 0.525 RESID 4 (F): CA 55.210 55.210 55.360 -0.150 RESID 4 (F): CB 41.480 41.480 41.685 -0.205 RESID 4 (F): H 8.610 8.610 7.758 0.852 RESID 5 (V): N 121.000 121.000 119.420 1.580 RESID 5 (V): HA 4.725 4.725 5.020 -0.295 RESID 5 (V): C 174.870 174.870 174.504 0.366 RESID 5 (V): CA 60.620 60.620 60.216 0.404 RESID 5 (V): CB 34.230 34.230 33.676 0.554 RESID 5 (V): H 9.300 9.300 8.910 0.390 RESID 6 (K): N 127.520 127.520 129.724 -2.204 RESID 6 (K): HA 5.367 5.367 5.137 0.230 RESID 6 (K): C 177.140 177.140 176.482 0.658 RESID 6 (K): CA 54.520 54.520 54.777 -0.257 RESID 6 (K): CB 35.050 35.050 35.810 -0.760 RESID 6 (K): H 8.820 8.820 9.272 -0.452 RESID 7 (T): N 115.400 115.400 118.257 -2.857 RESID 7 (T): HA 4.970 4.970 4.784 0.186 RESID 7 (T): C 176.910 176.910 176.343 0.567 RESID 7 (T): CA 60.470 60.470 60.372 0.098 RESID 7 (T): CB 70.630 70.630 70.629 0.001 RESID 7 (T): H 8.730 8.730 8.686 0.044 RESID 8 (L): N 121.330 121.330 122.555 -1.225 RESID 8 (L): HA 4.310 4.310 4.117 0.193 RESID 8 (L): C 178.800 178.800 176.851 1.949 RESID 8 (L): CA 57.580 57.580 57.580 0.000 RESID 8 (L): CB 41.970 41.970 41.643 0.327 RESID 8 (L): H 9.100 9.100 8.657 0.443 RESID 9 (T): N 105.590 105.590 105.406 0.184 RESID 9 (T): HA 4.428 4.428 4.343 0.085 RESID 9 (T): C 175.520 175.520 175.270 0.250 RESID 9 (T): CA 61.400 61.400 61.867 -0.467 RESID 9 (T): CB 69.140 69.140 68.734 0.406 RESID 9 (T): H 7.630 7.630 7.568 0.062 RESID 10 (G): N 108.890 108.890 110.106 -1.216 RESID 10 (G): C 174.070 174.070 174.467 -0.397 RESID 10 (G): CA 45.460 45.460 45.038 0.421 RESID 10 (G): H 7.810 7.810 7.716 0.094 RESID 11 (K): N 121.600 121.600 121.963 -0.363 RESID 11 (K): HA 4.361 4.361 4.410 -0.049 RESID 11 (K): C 175.940 175.940 175.481 0.459 RESID 11 (K): CA 56.280 56.280 56.030 0.250 RESID 11 (K): CB 33.200 33.200 33.646 -0.446 RESID 11 (K): H 7.280 7.280 7.586 -0.306 RESID 12 (T): N 120.440 120.440 116.278 4.162 RESID 12 (T): HA 5.046 5.046 4.524 0.522 RESID 12 (T): C 174.320 174.320 173.679 0.641 RESID 12 (T): CA 62.390 62.390 61.144 1.246 RESID 12 (T): CB 69.910 69.910 70.647 -0.736 RESID 12 (T): H 8.650 8.650 8.283 0.367 RESID 13 (I): N 127.110 127.110 127.730 -0.620 RESID 13 (I): HA 4.544 4.544 4.351 0.193 RESID 13 (I): C 175.220 175.220 175.788 -0.568 RESID 13 (I): CA 59.980 59.980 60.570 -0.590 RESID 13 (I): CB 40.950 40.950 39.373 1.577 RESID 13 (I): H 9.450 9.450 8.381 1.069 RESID 14 (T): N 121.520 121.520 122.459 -0.939 RESID 14 (T): HA 4.964 4.964 4.858 0.106 RESID 14 (T): C 173.790 173.790 173.451 0.339 RESID 14 (T): CA 61.940 61.940 61.127 0.813 RESID 14 (T): CB 69.650 69.650 69.644 0.006 RESID 14 (T): H 8.710 8.710 8.656 0.054 RESID 15 (L): N 124.800 124.800 126.590 -1.790 RESID 15 (L): HA 4.780 4.780 4.737 0.043 RESID 15 (L): C 174.670 174.670 174.693 -0.023 RESID 15 (L): CA 52.830 52.830 54.123 -1.293 RESID 15 (L): CB 47.070 47.070 45.910 1.160 RESID 15 (L): H 8.710 8.710 7.962 0.748 RESID 16 (E): N 122.160 122.160 122.437 -0.277 RESID 16 (E): HA 4.917 4.917 4.530 0.387 RESID 16 (E): C 175.860 175.860 175.488 0.372 RESID 16 (E): CA 54.820 54.820 55.041 -0.222 RESID 16 (E): CB 29.450 29.450 29.670 -0.220 RESID 16 (E): H 8.140 8.140 8.564 -0.424 RESID 17 (V): N 117.210 117.210 119.664 -2.454 RESID 17 (V): HA 4.714 4.714 4.593 0.121 RESID 17 (V): C 174.160 174.160 174.389 -0.229 RESID 17 (V): CA 58.430 58.430 58.905 -0.475 RESID 17 (V): CB 36.400 36.400 34.934 1.466 RESID 17 (V): H 8.900 8.900 8.028 0.872 RESID 18 (E): N 118.990 118.990 118.973 0.017 RESID 18 (E): HA 5.079 5.079 4.673 0.406 RESID 18 (E): C 176.160 176.160 174.757 1.403 RESID 18 (E): CA 52.720 52.720 53.371 -0.651 RESID 18 (E): CB 30.310 30.310 31.365 -1.055 RESID 18 (E): H 8.640 8.640 8.085 0.555 RESID 19 (P): HA 4.141 4.141 4.227 -0.086 RESID 19 (P): C 175.310 175.310 177.920 -2.610 RESID 19 (P): CA 65.470 65.470 65.769 -0.299 RESID 19 (P): CB 31.950 31.950 32.090 -0.140 RESID 20 (S): N 103.400 103.400 110.991 -7.591 RESID 20 (S): HA 4.370 4.370 4.281 0.089 RESID 20 (S): C 174.660 174.660 174.571 0.089 RESID 20 (S): CA 57.400 57.400 58.835 -1.435 RESID 20 (S): CB 63.370 63.370 63.078 0.292 RESID 20 (S): H 7.040 7.040 8.196 -1.156 RESID 21 (D): N 123.480 123.480 124.761 -1.281 RESID 21 (D): HA 4.695 4.695 4.546 0.149 RESID 21 (D): C 176.360 176.360 175.508 0.852 RESID 21 (D): CA 55.700 55.700 55.676 0.024 RESID 21 (D): CB 40.800 40.800 41.052 -0.252 RESID 21 (D): H 8.030 8.030 7.675 0.355 RESID 22 (T): N 108.800 108.800 113.237 -4.437 RESID 22 (T): HA 4.920 4.920 4.578 0.342 RESID 22 (T): C 176.750 176.750 175.820 0.930 RESID 22 (T): CA 59.690 59.690 61.452 -1.762 RESID 22 (T): CB 71.200 71.200 70.547 0.653 RESID 22 (T): H 7.900 7.900 8.155 -0.255 RESID 23 (I): N 121.190 121.190 123.985 -2.795 RESID 23 (I): HA 3.657 3.657 3.703 -0.046 RESID 23 (I): C 179.040 179.040 177.741 1.299 RESID 23 (I): CA 62.260 62.260 61.659 0.601 RESID 23 (I): CB 34.350 34.350 35.845 -1.495 RESID 23 (I): H 8.560 8.560 8.902 -0.342 RESID 24 (E): N 120.830 120.830 119.991 0.839 RESID 24 (E): HA 3.917 3.917 3.826 0.091 RESID 24 (E): C 178.640 178.640 178.572 0.068 RESID 24 (E): CA 60.220 60.220 60.065 0.155 RESID 24 (E): CB 28.280 28.280 29.427 -1.147 RESID 24 (E): H 9.760 9.760 8.198 1.562 RESID 25 (N): N 120.570 120.570 117.584 2.986 RESID 25 (N): HA 4.525 4.525 4.490 0.035 RESID 25 (N): C 178.380 178.380 177.875 0.505 RESID 25 (N): CA 56.060 56.060 56.128 -0.068 RESID 25 (N): CB 38.450 38.450 38.595 -0.145 RESID 25 (N): H 7.920 7.920 7.620 0.300 RESID 26 (V): N 121.710 121.710 119.764 1.946 RESID 26 (V): HA 3.397 3.397 3.692 -0.295 RESID 26 (V): C 177.950 177.950 178.125 -0.175 RESID 26 (V): CA 67.660 67.660 66.416 1.244 RESID 26 (V): CB 30.840 30.840 31.183 -0.343 RESID 26 (V): H 8.070 8.070 7.994 0.076 RESID 27 (K): N 118.860 118.860 118.993 -0.133 RESID 27 (K): HA 4.580 4.580 4.277 0.303 RESID 27 (K): C 180.550 180.550 178.933 1.617 RESID 27 (K): CA 59.250 59.250 58.963 0.287 RESID 27 (K): CB 33.730 33.730 32.068 1.662 RESID 27 (K): H 8.560 8.560 8.086 0.474 RESID 28 (A): N 123.440 123.440 124.150 -0.710 RESID 28 (A): HA 4.160 4.160 4.074 0.086 RESID 28 (A): C 180.300 180.300 178.787 1.513 RESID 28 (A): CA 55.370 55.370 55.035 0.335 RESID 28 (A): CB 17.710 17.710 18.470 -0.760 RESID 28 (A): H 8.060 8.060 8.227 -0.167 RESID 29 (K): N 119.940 119.940 119.314 0.626 RESID 29 (K): HA 4.207 4.207 3.893 0.314 RESID 29 (K): C 180.320 180.320 179.259 1.061 RESID 29 (K): CA 59.650 59.650 59.396 0.254 RESID 29 (K): CB 33.290 33.290 32.242 1.048 RESID 29 (K): H 7.850 7.850 7.681 0.169 RESID 30 (I): N 121.080 121.080 119.691 1.389 RESID 30 (I): HA 3.507 3.507 3.555 -0.048 RESID 30 (I): C 178.310 178.310 177.200 1.110 RESID 30 (I): CA 66.150 66.150 65.547 0.603 RESID 30 (I): CB 36.800 36.800 37.831 -1.032 RESID 30 (I): H 8.280 8.280 7.938 0.342 RESID 31 (Q): N 123.490 123.490 119.316 4.174 RESID 31 (Q): HA 3.829 3.829 4.094 -0.265 RESID 31 (Q): C 178.890 178.890 178.531 0.359 RESID 31 (Q): CA 60.000 60.000 59.161 0.839 RESID 31 (Q): CB 27.720 27.720 28.234 -0.514 RESID 31 (Q): H 8.580 8.580 7.631 0.949 RESID 32 (D): N 119.360 119.360 119.260 0.100 RESID 32 (D): HA 4.354 4.354 4.460 -0.106 RESID 32 (D): C 177.250 177.250 177.848 -0.598 RESID 32 (D): CA 57.190 57.190 56.683 0.507 RESID 32 (D): CB 40.580 40.580 40.971 -0.391 RESID 32 (D): H 8.010 8.010 8.116 -0.106 RESID 33 (K): N 115.130 115.130 118.805 -3.675 RESID 33 (K): HA 4.337 4.337 4.303 0.034 RESID 33 (K): C 177.870 177.870 177.659 0.211 RESID 33 (K): CA 58.050 58.050 57.883 0.167 RESID 33 (K): CB 34.170 34.170 33.515 0.655 RESID 33 (K): H 7.430 7.430 7.489 -0.059 RESID 34 (E): N 113.870 113.870 114.852 -0.982 RESID 34 (E): HA 4.625 4.625 4.551 0.074 RESID 34 (E): C 177.840 177.840 175.644 2.196 RESID 34 (E): CA 55.170 55.170 55.452 -0.282 RESID 34 (E): CB 32.660 32.660 31.327 1.333 RESID 34 (E): H 8.740 8.740 8.214 0.526 RESID 35 (G): N 108.650 108.650 108.481 0.169 RESID 35 (G): C 173.960 173.960 174.837 -0.877 RESID 35 (G): CA 46.080 46.080 45.502 0.578 RESID 35 (G): H 8.530 8.530 7.752 0.778 RESID 36 (I): N 119.880 119.880 120.482 -0.602 RESID 36 (I): HA 4.445 4.445 4.190 0.255 RESID 36 (I): C 173.590 173.590 174.146 -0.556 RESID 36 (I): CA 57.750 57.750 57.529 0.221 RESID 36 (I): CB 40.580 40.580 36.404 4.176 RESID 36 (I): H 6.150 6.150 7.707 -1.557 RESID 37 (P): HA 4.634 4.634 4.626 0.008 RESID 37 (P): C 176.940 176.940 176.185 0.755 RESID 37 (P): CA 61.660 61.660 61.923 -0.263 RESID 37 (P): CB 31.850 31.850 31.513 0.337 RESID 38 (P): HA 4.117 4.117 4.223 -0.106 RESID 38 (P): C 178.320 178.320 178.377 -0.057 RESID 38 (P): CA 66.260 66.260 65.250 1.010 RESID 38 (P): CB 32.890 32.890 32.055 0.835 RESID 39 (D): N 113.380 113.380 117.448 -4.068 RESID 39 (D): HA 4.430 4.430 4.350 0.080 RESID 39 (D): C 177.090 177.090 178.023 -0.933 RESID 39 (D): CA 55.640 55.640 57.165 -1.525 RESID 39 (D): CB 39.540 39.540 40.482 -0.942 RESID 39 (D): H 8.550 8.550 8.732 -0.182 RESID 40 (Q): N 116.780 116.780 117.066 -0.286 RESID 40 (Q): HA 4.464 4.464 4.244 0.220 RESID 40 (Q): C 175.380 175.380 175.143 0.237 RESID 40 (Q): CA 55.640 55.640 56.531 -0.891 RESID 40 (Q): CB 30.140 30.140 29.389 0.751 RESID 40 (Q): H 7.820 7.820 7.755 0.065 RESID 41 (Q): N 117.720 117.720 117.853 -0.133 RESID 41 (Q): HA 4.244 4.244 4.939 -0.695 RESID 41 (Q): C 176.300 176.300 174.912 1.388 RESID 41 (Q): CA 56.470 56.470 54.274 2.196 RESID 41 (Q): CB 31.650 31.650 30.159 1.491 RESID 41 (Q): H 7.480 7.480 7.320 0.160 RESID 42 (R): N 122.680 122.680 123.119 -0.439 RESID 42 (R): HA 4.500 4.500 4.639 -0.139 RESID 42 (R): C 174.050 174.050 174.682 -0.632 RESID 42 (R): CA 55.050 55.050 54.753 0.297 RESID 42 (R): CB 31.750 31.750 31.977 -0.227 RESID 42 (R): H 8.530 8.530 8.177 0.353 RESID 43 (L): N 124.040 124.040 123.592 0.448 RESID 43 (L): C 175.290 175.290 175.318 -0.028 RESID 43 (L): CA 52.980 52.980 53.787 -0.807 RESID 43 (L): CB 45.790 45.790 44.123 1.667 RESID 43 (L): H 8.820 8.820 8.737 0.083 RESID 44 (I): N 121.920 121.920 121.036 0.884 RESID 44 (I): HA 4.992 4.992 4.586 0.406 RESID 44 (I): C 176.060 176.060 174.601 1.459 RESID 44 (I): CA 58.980 58.980 60.090 -1.110 RESID 44 (I): CB 41.420 41.420 40.869 0.551 RESID 44 (I): H 9.030 9.030 8.551 0.479 RESID 45 (F): N 125.390 125.390 128.039 -2.649 RESID 45 (F): HA 5.045 5.045 4.995 0.050 RESID 45 (F): C 174.470 174.470 174.623 -0.153 RESID 45 (F): CA 57.020 57.020 55.815 1.205 RESID 45 (F): CB 43.760 43.760 43.104 0.656 RESID 45 (F): H 8.830 8.830 8.143 0.687 RESID 46 (A): N 132.200 132.200 128.129 4.071 RESID 46 (A): HA 3.690 3.690 3.625 0.065 RESID 46 (A): C 177.290 177.290 177.826 -0.536 RESID 46 (A): CA 52.540 52.540 52.757 -0.217 RESID 46 (A): CB 16.570 16.570 16.514 0.056 RESID 46 (A): H 8.810 8.810 8.803 0.008 RESID 47 (G): N 102.340 102.340 104.143 -1.803 RESID 47 (G): C 173.810 173.810 174.449 -0.639 RESID 47 (G): CA 45.350 45.350 44.964 0.386 RESID 47 (G): H 8.130 8.130 8.361 -0.231 RESID 48 (K): N 121.570 121.570 123.106 -1.536 RESID 48 (K): HA 4.622 4.622 4.586 0.036 RESID 48 (K): C 174.700 174.700 175.723 -1.023 RESID 48 (K): CA 54.550 54.550 54.713 -0.163 RESID 48 (K): CB 34.530 34.530 33.714 0.816 RESID 48 (K): H 7.980 7.980 7.921 0.059 RESID 49 (Q): N 122.410 122.410 124.381 -1.971 RESID 49 (Q): HA 4.560 4.560 4.488 0.072 RESID 49 (Q): C 175.670 175.670 175.557 0.113 RESID 49 (Q): CA 55.740 55.740 56.496 -0.756 RESID 49 (Q): CB 29.000 29.000 29.214 -0.214 RESID 49 (Q): H 8.600 8.600 8.643 -0.043 RESID 50 (L): N 125.520 125.520 125.229 0.291 RESID 50 (L): HA 4.090 4.090 4.155 -0.065 RESID 50 (L): C 176.660 176.660 176.554 0.106 RESID 50 (L): CA 54.240 54.240 54.002 0.238 RESID 50 (L): CB 41.570 41.570 41.593 -0.023 RESID 50 (L): H 8.530 8.530 8.581 -0.051 RESID 51 (E): N 122.940 122.940 125.358 -2.418 RESID 51 (E): HA 4.488 4.488 4.248 0.240 RESID 51 (E): C 175.870 175.870 177.130 -1.260 RESID 51 (E): CA 55.960 55.960 56.973 -1.013 RESID 51 (E): CB 31.570 31.570 30.462 1.108 RESID 51 (E): H 8.400 8.400 8.147 0.253 RESID 52 (D): N 120.030 120.030 124.204 -4.174 RESID 52 (D): HA 4.359 4.359 4.402 -0.043 RESID 52 (D): C 177.330 177.330 178.225 -0.895 RESID 52 (D): CA 56.960 56.960 57.956 -0.996 RESID 52 (D): CB 40.850 40.850 40.812 0.038 RESID 52 (D): H 8.160 8.160 8.779 -0.619 RESID 53 (G): N 106.660 106.660 104.808 1.852 RESID 53 (G): C 174.870 174.870 174.343 0.527 RESID 53 (G): CA 45.170 45.170 44.774 0.396 RESID 53 (G): H 9.390 9.390 8.389 1.001 RESID 54 (R): N 119.050 119.050 121.653 -2.603 RESID 54 (R): HA 4.695 4.695 4.567 0.128 RESID 54 (R): C 175.350 175.350 175.341 0.009 RESID 54 (R): CA 54.390 54.390 55.215 -0.825 RESID 54 (R): CB 32.650 32.650 32.340 0.310 RESID 54 (R): H 7.460 7.460 7.472 -0.012 RESID 55 (T): N 108.400 108.400 112.746 -4.346 RESID 55 (T): HA 5.240 5.240 4.903 0.337 RESID 55 (T): C 176.560 176.560 176.182 0.378 RESID 55 (T): CA 59.690 59.690 60.753 -1.063 RESID 55 (T): CB 72.260 72.260 70.606 1.654 RESID 55 (T): H 8.730 8.730 8.415 0.315 RESID 56 (L): N 117.920 117.920 122.040 -4.120 RESID 56 (L): HA 4.060 4.060 3.899 0.161 RESID 56 (L): C 180.810 180.810 178.854 1.956 RESID 56 (L): CA 58.710 58.710 58.766 -0.056 RESID 56 (L): CB 40.370 40.370 41.453 -1.083 RESID 56 (L): H 8.140 8.140 8.439 -0.299 RESID 57 (S): N 113.330 113.330 114.611 -1.281 RESID 57 (S): HA 4.370 4.370 4.043 0.327 RESID 57 (S): C 178.310 178.310 176.715 1.595 RESID 57 (S): CA 61.080 61.080 61.886 -0.806 RESID 57 (S): CB 62.530 62.530 62.693 -0.163 RESID 57 (S): H 8.470 8.470 8.004 0.466 RESID 58 (D): N 124.190 124.190 121.581 2.609 RESID 58 (D): HA 4.296 4.296 4.245 0.051 RESID 58 (D): C 177.400 177.400 176.503 0.897 RESID 58 (D): CA 57.180 57.180 56.694 0.486 RESID 58 (D): CB 40.100 40.100 40.480 -0.380 RESID 58 (D): H 7.930 7.930 7.793 0.137 RESID 59 (Y): N 115.510 115.510 114.700 0.810 RESID 59 (Y): HA 4.670 4.670 4.686 -0.016 RESID 59 (Y): C 174.700 174.700 175.031 -0.331 RESID 59 (Y): CA 58.250 58.250 57.282 0.968 RESID 59 (Y): CB 40.070 40.070 37.777 2.293 RESID 59 (Y): H 7.250 7.250 7.418 -0.168 RESID 60 (N): N 115.900 115.900 115.137 0.763 RESID 60 (N): HA 4.355 4.355 4.299 0.056 RESID 60 (N): C 174.340 174.340 174.606 -0.266 RESID 60 (N): CA 54.120 54.120 54.100 0.020 RESID 60 (N): CB 37.410 37.410 36.859 0.551 RESID 60 (N): H 8.150 8.150 7.778 0.372 RESID 61 (I): N 118.600 118.600 119.659 -1.059 RESID 61 (I): HA 3.393 3.393 3.797 -0.404 RESID 61 (I): C 174.610 174.610 175.230 -0.620 RESID 61 (I): CA 62.420 62.420 62.779 -0.360 RESID 61 (I): CB 36.740 36.740 37.225 -0.485 RESID 61 (I): H 7.250 7.250 7.820 -0.570 RESID 62 (Q): N 124.740 124.740 125.921 -1.181 RESID 62 (Q): HA 4.506 4.506 4.833 -0.327 RESID 62 (Q): C 175.970 175.970 175.346 0.624 RESID 62 (Q): CA 53.660 53.660 52.914 0.746 RESID 62 (Q): CB 31.650 31.650 31.210 0.440 RESID 62 (Q): H 7.610 7.610 8.043 -0.433 RESID 63 (K): N 120.300 120.300 121.118 -0.818 RESID 63 (K): HA 4.001 4.001 3.927 0.074 RESID 63 (K): C 175.810 175.810 176.627 -0.817 RESID 63 (K): CA 57.790 57.790 57.779 0.011 RESID 63 (K): CB 32.650 32.650 31.608 1.042 RESID 63 (K): H 8.490 8.490 8.534 -0.044 RESID 64 (E): N 113.950 113.950 116.930 -2.980 RESID 64 (E): HA 3.465 3.465 3.680 -0.215 RESID 64 (E): C 175.250 175.250 175.546 -0.296 RESID 64 (E): CA 57.890 57.890 58.244 -0.354 RESID 64 (E): CB 25.900 25.900 27.911 -2.011 RESID 64 (E): H 9.280 9.280 8.656 0.624 RESID 65 (S): N 114.730 114.730 116.582 -1.852 RESID 65 (S): HA 4.640 4.640 4.397 0.243 RESID 65 (S): C 172.160 172.160 174.220 -2.060 RESID 65 (S): CA 60.890 60.890 60.062 0.828 RESID 65 (S): CB 64.910 64.910 63.513 1.397 RESID 65 (S): H 7.670 7.670 7.642 0.028 RESID 66 (T): N 117.110 117.110 122.052 -4.942 RESID 66 (T): HA 5.270 5.270 4.830 0.440 RESID 66 (T): C 173.950 173.950 174.458 -0.508 RESID 66 (T): CA 62.340 62.340 63.107 -0.767 RESID 66 (T): CB 70.080 70.080 69.558 0.522 RESID 66 (T): H 8.730 8.730 8.231 0.499 RESID 67 (L): N 127.110 127.110 126.353 0.757 RESID 67 (L): HA 5.060 5.060 5.141 -0.081 RESID 67 (L): C 175.770 175.770 175.276 0.494 RESID 67 (L): CA 53.900 53.900 53.999 -0.099 RESID 67 (L): CB 44.260 44.260 46.090 -1.830 RESID 67 (L): H 9.410 9.410 8.944 0.466 RESID 68 (H): N 118.380 118.380 123.069 -4.689 RESID 68 (H): HA 5.240 5.240 5.035 0.205 RESID 68 (H): C 173.150 173.150 174.599 -1.449 RESID 68 (H): CA 55.000 55.000 54.248 0.752 RESID 68 (H): CB 30.530 30.530 29.513 1.017 RESID 68 (H): H 9.230 9.230 8.386 0.844 RESID 69 (L): N 124.460 124.460 127.827 -3.367 RESID 69 (L): HA 5.190 5.190 4.362 0.828 RESID 69 (L): C 175.270 175.270 174.841 0.429 RESID 69 (L): CA 53.890 53.890 55.829 -1.939 RESID 69 (L): CB 44.380 44.380 42.510 1.870 RESID 69 (L): H 8.340 8.340 8.329 0.011 RESID 70 (V): N 126.940 126.940 127.816 -0.876 RESID 70 (V): HA 4.350 4.350 4.325 0.025 RESID 70 (V): C 174.000 174.000 174.310 -0.310 RESID 70 (V): CA 60.800 60.800 60.805 -0.005 RESID 70 (V): CB 34.910 34.910 35.409 -0.499 RESID 70 (V): H 9.200 9.200 8.182 1.018 RESID 71 (L): N 123.130 123.130 125.005 -1.875 RESID 71 (L): HA 5.060 5.060 5.067 -0.007 RESID 71 (L): C 177.830 177.830 178.332 -0.502 RESID 71 (L): CA 53.940 53.940 53.318 0.622 RESID 71 (L): CB 42.850 42.850 41.649 1.201 RESID 71 (L): H 8.120 8.120 8.652 -0.532 RESID 72 (R): N 123.490 123.490 124.928 -1.438 RESID 72 (R): HA 4.301 4.301 4.383 -0.082 RESID 72 (R): C 175.350 175.350 176.236 -0.886 RESID 72 (R): CA 55.610 55.610 55.994 -0.384 RESID 72 (R): CB 31.350 31.350 28.183 3.167 RESID 72 (R): H 8.580 8.580 8.769 -0.189 N HA C CA CB H RESID 3 (I): -2.846 0.135 -1.326 -0.102 1.797 0.865 RESID 4 (F): -1.455 0.356 0.525 -0.150 -0.205 0.852 RESID 5 (V): 1.580 -0.295 0.366 0.404 0.554 0.390 RESID 6 (K): -2.204 0.230 0.658 -0.257 -0.760 -0.452 RESID 7 (T): -2.857 0.186 0.567 0.098 0.001 0.044 RESID 8 (L): -1.225 0.193 1.949 0.000 0.327 0.443 RESID 9 (T): 0.184 0.085 0.250 -0.467 0.406 0.062 RESID 10 (G): -1.216 ----- -0.397 0.421 ----- 0.094 RESID 11 (K): -0.363 -0.049 0.459 0.250 -0.446 -0.306 RESID 12 (T): 4.162 0.522 0.641 1.246 -0.736 0.367 RESID 13 (I): -0.620 0.193 -0.568 -0.590 1.577 1.069 RESID 14 (T): -0.939 0.106 0.339 0.813 0.006 0.054 RESID 15 (L): -1.790 0.043 -0.023 -1.293 1.160 0.748 RESID 16 (E): -0.277 0.387 0.372 -0.222 -0.220 -0.424 RESID 17 (V): -2.454 0.121 -0.229 -0.475 1.466 0.872 RESID 18 (E): 0.017 0.406 1.403 -0.651 -1.055 0.555 RESID 19 (P): ----- -0.086 -2.610 -0.299 -0.140 ----- RESID 20 (S): -7.591 0.089 0.089 -1.435 0.292 -1.156 RESID 21 (D): -1.281 0.149 0.852 0.024 -0.252 0.355 RESID 22 (T): -4.437 0.342 0.930 -1.762 0.653 -0.255 RESID 23 (I): -2.795 -0.046 1.299 0.601 -1.495 -0.342 RESID 24 (E): 0.839 0.091 0.068 0.155 -1.147 1.562 RESID 25 (N): 2.986 0.035 0.505 -0.068 -0.145 0.300 RESID 26 (V): 1.946 -0.295 -0.175 1.244 -0.343 0.076 RESID 27 (K): -0.133 0.303 1.617 0.287 1.662 0.474 RESID 28 (A): -0.710 0.086 1.513 0.335 -0.760 -0.167 RESID 29 (K): 0.626 0.314 1.061 0.254 1.048 0.169 RESID 30 (I): 1.389 -0.048 1.110 0.603 -1.032 0.342 RESID 31 (Q): 4.174 -0.265 0.359 0.839 -0.514 0.949 RESID 32 (D): 0.100 -0.106 -0.598 0.507 -0.391 -0.106 RESID 33 (K): -3.675 0.034 0.211 0.167 0.655 -0.059 RESID 34 (E): -0.982 0.074 2.196 -0.282 1.333 0.526 RESID 35 (G): 0.169 ----- -0.877 0.578 ----- 0.778 RESID 36 (I): -0.602 0.255 -0.556 0.221 4.176 -1.557 RESID 37 (P): ----- 0.008 0.755 -0.263 0.337 ----- RESID 38 (P): ----- -0.106 -0.057 1.010 0.835 ----- RESID 39 (D): -4.068 0.080 -0.933 -1.525 -0.942 -0.182 RESID 40 (Q): -0.286 0.220 0.237 -0.891 0.751 0.065 RESID 41 (Q): -0.133 -0.695 1.388 2.196 1.491 0.160 RESID 42 (R): -0.439 -0.139 -0.632 0.297 -0.227 0.353 RESID 43 (L): 0.448 ----- -0.028 -0.807 1.667 0.083 RESID 44 (I): 0.884 0.406 1.459 -1.110 0.551 0.479 RESID 45 (F): -2.649 0.050 -0.153 1.205 0.656 0.687 RESID 46 (A): 4.071 0.065 -0.536 -0.217 0.056 0.008 RESID 47 (G): -1.803 ----- -0.639 0.386 ----- -0.231 RESID 48 (K): -1.536 0.036 -1.023 -0.163 0.816 0.059 RESID 49 (Q): -1.971 0.072 0.113 -0.756 -0.214 -0.043 RESID 50 (L): 0.291 -0.065 0.106 0.238 -0.023 -0.051 RESID 51 (E): -2.418 0.240 -1.260 -1.013 1.108 0.253 RESID 52 (D): -4.174 -0.043 -0.895 -0.996 0.038 -0.619 RESID 53 (G): 1.852 ----- 0.527 0.396 ----- 1.001 RESID 54 (R): -2.603 0.128 0.009 -0.825 0.310 -0.012 RESID 55 (T): -4.346 0.337 0.378 -1.063 1.654 0.315 RESID 56 (L): -4.120 0.161 1.956 -0.056 -1.083 -0.299 RESID 57 (S): -1.281 0.327 1.595 -0.806 -0.163 0.466 RESID 58 (D): 2.609 0.051 0.897 0.486 -0.380 0.137 RESID 59 (Y): 0.810 -0.016 -0.331 0.968 2.293 -0.168 RESID 60 (N): 0.763 0.056 -0.266 0.020 0.551 0.372 RESID 61 (I): -1.059 -0.404 -0.620 -0.360 -0.485 -0.570 RESID 62 (Q): -1.181 -0.327 0.624 0.746 0.440 -0.433 RESID 63 (K): -0.818 0.074 -0.817 0.011 1.042 -0.044 RESID 64 (E): -2.980 -0.215 -0.296 -0.354 -2.011 0.624 RESID 65 (S): -1.852 0.243 -2.060 0.828 1.397 0.028 RESID 66 (T): -4.942 0.440 -0.508 -0.767 0.522 0.499 RESID 67 (L): 0.757 -0.081 0.494 -0.099 -1.830 0.466 RESID 68 (H): -4.689 0.205 -1.449 0.752 1.017 0.844 RESID 69 (L): -3.367 0.828 0.429 -1.939 1.870 0.011 RESID 70 (V): -0.876 0.025 -0.310 -0.005 -0.499 1.018 RESID 71 (L): -1.875 -0.007 -0.502 0.622 1.201 -0.532 RESID 72 (R): -1.438 -0.082 -0.886 -0.384 3.167 -0.189 DATA CS_STAT_INFO N RMS: 2.432 ppm Count: 68 Average Difference: 0.982 +/- 2.242 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 74 Average Difference: -0.108 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 71 Average Difference: -0.139 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 0.760 ppm Count: 71 Average Difference: 0.042 +/- 0.765 ppm DATA CS_STAT_INFO CB RMS: 1.155 ppm Count: 67 Average Difference: -0.354 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 68 Average Difference: -0.177 +/- 0.525 ppm ############################################################################ For conformer 92: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.561 2.659 RESID 2 (Q): HA 5.249 5.249 5.009 0.240 RESID 2 (Q): C 175.920 175.920 174.902 1.018 RESID 2 (Q): CA 55.080 55.080 54.532 0.548 RESID 2 (Q): CB 30.760 30.760 31.430 -0.670 RESID 2 (Q): H 8.900 8.900 8.277 0.623 RESID 3 (I): N 115.340 115.340 116.445 -1.105 RESID 3 (I): HA 4.213 4.213 4.187 0.026 RESID 3 (I): C 172.450 172.450 173.071 -0.621 RESID 3 (I): CA 59.570 59.570 59.322 0.248 RESID 3 (I): CB 42.210 42.210 41.329 0.881 RESID 3 (I): H 8.320 8.320 7.872 0.448 RESID 4 (F): N 118.110 118.110 118.429 -0.319 RESID 4 (F): HA 5.630 5.630 5.347 0.283 RESID 4 (F): C 175.320 175.320 175.275 0.045 RESID 4 (F): CA 55.210 55.210 56.101 -0.891 RESID 4 (F): CB 41.480 41.480 41.516 -0.035 RESID 4 (F): H 8.610 8.610 8.228 0.382 RESID 5 (V): N 121.000 121.000 121.945 -0.945 RESID 5 (V): HA 4.725 4.725 4.574 0.151 RESID 5 (V): C 174.870 174.870 175.217 -0.347 RESID 5 (V): CA 60.620 60.620 61.042 -0.422 RESID 5 (V): CB 34.230 34.230 34.130 0.100 RESID 5 (V): H 9.300 9.300 8.382 0.918 RESID 6 (K): N 127.520 127.520 127.638 -0.118 RESID 6 (K): HA 5.367 5.367 5.004 0.363 RESID 6 (K): C 177.140 177.140 176.445 0.695 RESID 6 (K): CA 54.520 54.520 54.692 -0.172 RESID 6 (K): CB 35.050 35.050 33.827 1.223 RESID 6 (K): H 8.820 8.820 8.558 0.262 RESID 7 (T): N 115.400 115.400 117.046 -1.646 RESID 7 (T): HA 4.970 4.970 4.227 0.743 RESID 7 (T): C 176.910 176.910 176.117 0.793 RESID 7 (T): CA 60.470 60.470 60.791 -0.320 RESID 7 (T): CB 70.630 70.630 69.608 1.022 RESID 7 (T): H 8.730 8.730 8.295 0.435 RESID 8 (L): N 121.330 121.330 120.763 0.567 RESID 8 (L): HA 4.310 4.310 4.276 0.034 RESID 8 (L): C 178.800 178.800 177.633 1.167 RESID 8 (L): CA 57.580 57.580 57.450 0.130 RESID 8 (L): CB 41.970 41.970 41.926 0.044 RESID 8 (L): H 9.100 9.100 8.737 0.363 RESID 9 (T): N 105.590 105.590 107.698 -2.108 RESID 9 (T): HA 4.428 4.428 4.344 0.084 RESID 9 (T): C 175.520 175.520 175.529 -0.009 RESID 9 (T): CA 61.400 61.400 61.590 -0.190 RESID 9 (T): CB 69.140 69.140 68.989 0.151 RESID 9 (T): H 7.630 7.630 7.519 0.111 RESID 10 (G): N 108.890 108.890 111.764 -2.874 RESID 10 (G): C 174.070 174.070 173.552 0.518 RESID 10 (G): CA 45.460 45.460 44.865 0.595 RESID 10 (G): H 7.810 7.810 7.824 -0.014 RESID 11 (K): N 121.600 121.600 122.083 -0.483 RESID 11 (K): HA 4.361 4.361 4.311 0.050 RESID 11 (K): C 175.940 175.940 175.941 -0.001 RESID 11 (K): CA 56.280 56.280 56.138 0.142 RESID 11 (K): CB 33.200 33.200 33.013 0.187 RESID 11 (K): H 7.280 7.280 7.755 -0.475 RESID 12 (T): N 120.440 120.440 119.679 0.761 RESID 12 (T): HA 5.046 5.046 5.137 -0.091 RESID 12 (T): C 174.320 174.320 174.499 -0.179 RESID 12 (T): CA 62.390 62.390 61.237 1.153 RESID 12 (T): CB 69.910 69.910 70.064 -0.153 RESID 12 (T): H 8.650 8.650 8.270 0.380 RESID 13 (I): N 127.110 127.110 118.921 8.189 RESID 13 (I): HA 4.544 4.544 4.477 0.067 RESID 13 (I): C 175.220 175.220 173.958 1.262 RESID 13 (I): CA 59.980 59.980 61.103 -1.123 RESID 13 (I): CB 40.950 40.950 41.579 -0.629 RESID 13 (I): H 9.450 9.450 8.138 1.312 RESID 14 (T): N 121.520 121.520 121.335 0.185 RESID 14 (T): HA 4.964 4.964 4.868 0.096 RESID 14 (T): C 173.790 173.790 173.801 -0.011 RESID 14 (T): CA 61.940 61.940 62.162 -0.222 RESID 14 (T): CB 69.650 69.650 69.602 0.049 RESID 14 (T): H 8.710 8.710 8.473 0.237 RESID 15 (L): N 124.800 124.800 127.306 -2.506 RESID 15 (L): HA 4.780 4.780 4.711 0.069 RESID 15 (L): C 174.670 174.670 174.775 -0.105 RESID 15 (L): CA 52.830 52.830 54.124 -1.294 RESID 15 (L): CB 47.070 47.070 43.511 3.559 RESID 15 (L): H 8.710 8.710 8.058 0.652 RESID 16 (E): N 122.160 122.160 123.695 -1.535 RESID 16 (E): HA 4.917 4.917 5.013 -0.096 RESID 16 (E): C 175.860 175.860 175.927 -0.067 RESID 16 (E): CA 54.820 54.820 55.295 -0.475 RESID 16 (E): CB 29.450 29.450 30.963 -1.513 RESID 16 (E): H 8.140 8.140 8.520 -0.380 RESID 17 (V): N 117.210 117.210 121.367 -4.157 RESID 17 (V): HA 4.714 4.714 4.793 -0.079 RESID 17 (V): C 174.160 174.160 174.892 -0.732 RESID 17 (V): CA 58.430 58.430 59.386 -0.957 RESID 17 (V): CB 36.400 36.400 34.659 1.741 RESID 17 (V): H 8.900 8.900 7.868 1.032 RESID 18 (E): N 118.990 118.990 121.570 -2.580 RESID 18 (E): HA 5.079 5.079 4.860 0.219 RESID 18 (E): C 176.160 176.160 176.032 0.128 RESID 18 (E): CA 52.720 52.720 53.268 -0.548 RESID 18 (E): CB 30.310 30.310 30.200 0.110 RESID 18 (E): H 8.640 8.640 8.486 0.154 RESID 19 (P): HA 4.141 4.141 4.288 -0.147 RESID 19 (P): C 175.310 175.310 177.897 -2.587 RESID 19 (P): CA 65.470 65.470 65.817 -0.346 RESID 19 (P): CB 31.950 31.950 31.942 0.008 RESID 20 (S): N 103.400 103.400 109.173 -5.773 RESID 20 (S): HA 4.370 4.370 4.360 0.010 RESID 20 (S): C 174.660 174.660 174.489 0.171 RESID 20 (S): CA 57.400 57.400 58.371 -0.971 RESID 20 (S): CB 63.370 63.370 62.460 0.910 RESID 20 (S): H 7.040 7.040 7.979 -0.939 RESID 21 (D): N 123.480 123.480 125.216 -1.736 RESID 21 (D): HA 4.695 4.695 4.485 0.210 RESID 21 (D): C 176.360 176.360 175.930 0.430 RESID 21 (D): CA 55.700 55.700 56.113 -0.413 RESID 21 (D): CB 40.800 40.800 41.559 -0.759 RESID 21 (D): H 8.030 8.030 7.842 0.188 RESID 22 (T): N 108.800 108.800 115.739 -6.939 RESID 22 (T): HA 4.920 4.920 4.587 0.333 RESID 22 (T): C 176.750 176.750 175.966 0.784 RESID 22 (T): CA 59.690 59.690 61.927 -2.237 RESID 22 (T): CB 71.200 71.200 69.897 1.303 RESID 22 (T): H 7.900 7.900 8.239 -0.339 RESID 23 (I): N 121.190 121.190 122.773 -1.583 RESID 23 (I): HA 3.657 3.657 3.754 -0.097 RESID 23 (I): C 179.040 179.040 177.839 1.201 RESID 23 (I): CA 62.260 62.260 61.593 0.667 RESID 23 (I): CB 34.350 34.350 35.874 -1.524 RESID 23 (I): H 8.560 8.560 9.076 -0.516 RESID 24 (E): N 120.830 120.830 120.706 0.124 RESID 24 (E): HA 3.917 3.917 3.876 0.041 RESID 24 (E): C 178.640 178.640 178.375 0.265 RESID 24 (E): CA 60.220 60.220 60.093 0.127 RESID 24 (E): CB 28.280 28.280 29.326 -1.046 RESID 24 (E): H 9.760 9.760 8.056 1.704 RESID 25 (N): N 120.570 120.570 117.873 2.697 RESID 25 (N): HA 4.525 4.525 4.424 0.101 RESID 25 (N): C 178.380 178.380 177.990 0.390 RESID 25 (N): CA 56.060 56.060 56.258 -0.198 RESID 25 (N): CB 38.450 38.450 38.641 -0.191 RESID 25 (N): H 7.920 7.920 7.591 0.329 RESID 26 (V): N 121.710 121.710 120.035 1.675 RESID 26 (V): HA 3.397 3.397 3.551 -0.154 RESID 26 (V): C 177.950 177.950 177.939 0.011 RESID 26 (V): CA 67.660 67.660 66.539 1.121 RESID 26 (V): CB 30.840 30.840 31.022 -0.182 RESID 26 (V): H 8.070 8.070 8.395 -0.325 RESID 27 (K): N 118.860 118.860 119.577 -0.717 RESID 27 (K): HA 4.580 4.580 4.160 0.420 RESID 27 (K): C 180.550 180.550 179.132 1.418 RESID 27 (K): CA 59.250 59.250 59.432 -0.182 RESID 27 (K): CB 33.730 33.730 32.119 1.611 RESID 27 (K): H 8.560 8.560 7.988 0.572 RESID 28 (A): N 123.440 123.440 120.867 2.573 RESID 28 (A): HA 4.160 4.160 4.142 0.018 RESID 28 (A): C 180.300 180.300 178.761 1.539 RESID 28 (A): CA 55.370 55.370 54.589 0.781 RESID 28 (A): CB 17.710 17.710 18.464 -0.754 RESID 28 (A): H 8.060 8.060 8.043 0.017 RESID 29 (K): N 119.940 119.940 119.980 -0.040 RESID 29 (K): HA 4.207 4.207 4.029 0.178 RESID 29 (K): C 180.320 180.320 179.080 1.240 RESID 29 (K): CA 59.650 59.650 59.205 0.445 RESID 29 (K): CB 33.290 33.290 32.322 0.968 RESID 29 (K): H 7.850 7.850 7.445 0.405 RESID 30 (I): N 121.080 121.080 120.133 0.947 RESID 30 (I): HA 3.507 3.507 3.559 -0.052 RESID 30 (I): C 178.310 178.310 177.567 0.743 RESID 30 (I): CA 66.150 66.150 65.283 0.867 RESID 30 (I): CB 36.800 36.800 37.158 -0.358 RESID 30 (I): H 8.280 8.280 8.554 -0.274 RESID 31 (Q): N 123.490 123.490 118.878 4.612 RESID 31 (Q): HA 3.829 3.829 3.928 -0.099 RESID 31 (Q): C 178.890 178.890 178.617 0.273 RESID 31 (Q): CA 60.000 60.000 59.132 0.868 RESID 31 (Q): CB 27.720 27.720 28.297 -0.577 RESID 31 (Q): H 8.580 8.580 7.843 0.737 RESID 32 (D): N 119.360 119.360 119.884 -0.524 RESID 32 (D): HA 4.354 4.354 4.456 -0.102 RESID 32 (D): C 177.250 177.250 177.665 -0.415 RESID 32 (D): CA 57.190 57.190 56.762 0.428 RESID 32 (D): CB 40.580 40.580 40.784 -0.204 RESID 32 (D): H 8.010 8.010 7.998 0.012 RESID 33 (K): N 115.130 115.130 117.565 -2.435 RESID 33 (K): HA 4.337 4.337 4.342 -0.005 RESID 33 (K): C 177.870 177.870 177.931 -0.061 RESID 33 (K): CA 58.050 58.050 58.178 -0.128 RESID 33 (K): CB 34.170 34.170 33.680 0.490 RESID 33 (K): H 7.430 7.430 7.554 -0.124 RESID 34 (E): N 113.870 113.870 114.242 -0.372 RESID 34 (E): HA 4.625 4.625 4.484 0.141 RESID 34 (E): C 177.840 177.840 177.037 0.803 RESID 34 (E): CA 55.170 55.170 55.576 -0.406 RESID 34 (E): CB 32.660 32.660 31.448 1.212 RESID 34 (E): H 8.740 8.740 7.714 1.026 RESID 35 (G): N 108.650 108.650 110.303 -1.653 RESID 35 (G): C 173.960 173.960 174.538 -0.578 RESID 35 (G): CA 46.080 46.080 46.112 -0.032 RESID 35 (G): H 8.530 8.530 8.106 0.424 RESID 36 (I): N 119.880 119.880 120.821 -0.941 RESID 36 (I): HA 4.445 4.445 4.181 0.264 RESID 36 (I): C 173.590 173.590 174.014 -0.424 RESID 36 (I): CA 57.750 57.750 58.315 -0.565 RESID 36 (I): CB 40.580 40.580 38.201 2.379 RESID 36 (I): H 6.150 6.150 7.677 -1.527 RESID 37 (P): HA 4.634 4.634 4.610 0.024 RESID 37 (P): C 176.940 176.940 176.366 0.574 RESID 37 (P): CA 61.660 61.660 61.875 -0.215 RESID 37 (P): CB 31.850 31.850 31.685 0.165 RESID 38 (P): HA 4.117 4.117 4.269 -0.152 RESID 38 (P): C 178.320 178.320 177.869 0.451 RESID 38 (P): CA 66.260 66.260 65.325 0.935 RESID 38 (P): CB 32.890 32.890 32.094 0.796 RESID 39 (D): N 113.380 113.380 116.780 -3.400 RESID 39 (D): HA 4.430 4.430 4.479 -0.049 RESID 39 (D): C 177.090 177.090 177.063 0.027 RESID 39 (D): CA 55.640 55.640 56.410 -0.770 RESID 39 (D): CB 39.540 39.540 41.011 -1.471 RESID 39 (D): H 8.550 8.550 8.548 0.002 RESID 40 (Q): N 116.780 116.780 116.151 0.629 RESID 40 (Q): HA 4.464 4.464 4.405 0.059 RESID 40 (Q): C 175.380 175.380 175.618 -0.238 RESID 40 (Q): CA 55.640 55.640 54.879 0.761 RESID 40 (Q): CB 30.140 30.140 29.440 0.700 RESID 40 (Q): H 7.820 7.820 7.511 0.309 RESID 41 (Q): N 117.720 117.720 119.944 -2.224 RESID 41 (Q): HA 4.244 4.244 4.268 -0.024 RESID 41 (Q): C 176.300 176.300 175.335 0.965 RESID 41 (Q): CA 56.470 56.470 56.544 -0.074 RESID 41 (Q): CB 31.650 31.650 29.125 2.525 RESID 41 (Q): H 7.480 7.480 7.312 0.168 RESID 42 (R): N 122.680 122.680 125.989 -3.309 RESID 42 (R): HA 4.500 4.500 4.491 0.009 RESID 42 (R): C 174.050 174.050 174.427 -0.377 RESID 42 (R): CA 55.050 55.050 55.390 -0.340 RESID 42 (R): CB 31.750 31.750 31.664 0.086 RESID 42 (R): H 8.530 8.530 8.240 0.290 RESID 43 (L): N 124.040 124.040 127.883 -3.843 RESID 43 (L): C 175.290 175.290 175.812 -0.522 RESID 43 (L): CA 52.980 52.980 54.090 -1.110 RESID 43 (L): CB 45.790 45.790 43.567 2.223 RESID 43 (L): H 8.820 8.820 8.806 0.014 RESID 44 (I): N 121.920 121.920 123.729 -1.809 RESID 44 (I): HA 4.992 4.992 5.121 -0.129 RESID 44 (I): C 176.060 176.060 174.417 1.643 RESID 44 (I): CA 58.980 58.980 59.840 -0.860 RESID 44 (I): CB 41.420 41.420 42.694 -1.274 RESID 44 (I): H 9.030 9.030 9.189 -0.159 RESID 45 (F): N 125.390 125.390 125.159 0.231 RESID 45 (F): HA 5.045 5.045 4.970 0.075 RESID 45 (F): C 174.470 174.470 174.398 0.072 RESID 45 (F): CA 57.020 57.020 56.787 0.233 RESID 45 (F): CB 43.760 43.760 42.163 1.597 RESID 45 (F): H 8.830 8.830 9.050 -0.220 RESID 46 (A): N 132.200 132.200 131.150 1.050 RESID 46 (A): HA 3.690 3.690 3.759 -0.069 RESID 46 (A): C 177.290 177.290 177.308 -0.018 RESID 46 (A): CA 52.540 52.540 52.739 -0.199 RESID 46 (A): CB 16.570 16.570 16.286 0.284 RESID 46 (A): H 8.810 8.810 9.059 -0.249 RESID 47 (G): N 102.340 102.340 104.248 -1.908 RESID 47 (G): C 173.810 173.810 174.002 -0.192 RESID 47 (G): CA 45.350 45.350 45.112 0.238 RESID 47 (G): H 8.130 8.130 8.470 -0.340 RESID 48 (K): N 121.570 121.570 121.006 0.564 RESID 48 (K): HA 4.622 4.622 4.540 0.082 RESID 48 (K): C 174.700 174.700 175.403 -0.703 RESID 48 (K): CA 54.550 54.550 54.563 -0.013 RESID 48 (K): CB 34.530 34.530 33.852 0.678 RESID 48 (K): H 7.980 7.980 7.927 0.053 RESID 49 (Q): N 122.410 122.410 126.051 -3.641 RESID 49 (Q): HA 4.560 4.560 4.294 0.266 RESID 49 (Q): C 175.670 175.670 175.357 0.313 RESID 49 (Q): CA 55.740 55.740 56.382 -0.641 RESID 49 (Q): CB 29.000 29.000 29.288 -0.288 RESID 49 (Q): H 8.600 8.600 8.710 -0.110 RESID 50 (L): N 125.520 125.520 128.401 -2.881 RESID 50 (L): HA 4.090 4.090 4.131 -0.041 RESID 50 (L): C 176.660 176.660 175.893 0.767 RESID 50 (L): CA 54.240 54.240 54.044 0.196 RESID 50 (L): CB 41.570 41.570 42.414 -0.844 RESID 50 (L): H 8.530 8.530 8.773 -0.243 RESID 51 (E): N 122.940 122.940 123.725 -0.785 RESID 51 (E): HA 4.488 4.488 4.496 -0.008 RESID 51 (E): C 175.870 175.870 176.639 -0.769 RESID 51 (E): CA 55.960 55.960 55.224 0.736 RESID 51 (E): CB 31.570 31.570 31.926 -0.356 RESID 51 (E): H 8.400 8.400 8.076 0.324 RESID 52 (D): N 120.030 120.030 125.896 -5.866 RESID 52 (D): HA 4.359 4.359 4.499 -0.140 RESID 52 (D): C 177.330 177.330 177.680 -0.350 RESID 52 (D): CA 56.960 56.960 56.727 0.233 RESID 52 (D): CB 40.850 40.850 40.788 0.061 RESID 52 (D): H 8.160 8.160 8.819 -0.659 RESID 53 (G): N 106.660 106.660 105.552 1.108 RESID 53 (G): C 174.870 174.870 174.328 0.542 RESID 53 (G): CA 45.170 45.170 44.991 0.179 RESID 53 (G): H 9.390 9.390 8.361 1.029 RESID 54 (R): N 119.050 119.050 120.103 -1.053 RESID 54 (R): HA 4.695 4.695 4.737 -0.042 RESID 54 (R): C 175.350 175.350 174.932 0.418 RESID 54 (R): CA 54.390 54.390 54.105 0.285 RESID 54 (R): CB 32.650 32.650 34.253 -1.603 RESID 54 (R): H 7.460 7.460 7.602 -0.142 RESID 55 (T): N 108.400 108.400 112.536 -4.136 RESID 55 (T): HA 5.240 5.240 4.979 0.261 RESID 55 (T): C 176.560 176.560 175.977 0.583 RESID 55 (T): CA 59.690 59.690 60.559 -0.869 RESID 55 (T): CB 72.260 72.260 70.661 1.599 RESID 55 (T): H 8.730 8.730 9.091 -0.361 RESID 56 (L): N 117.920 117.920 121.601 -3.681 RESID 56 (L): HA 4.060 4.060 4.014 0.046 RESID 56 (L): C 180.810 180.810 178.813 1.997 RESID 56 (L): CA 58.710 58.710 58.419 0.291 RESID 56 (L): CB 40.370 40.370 41.548 -1.178 RESID 56 (L): H 8.140 8.140 8.095 0.045 RESID 57 (S): N 113.330 113.330 114.919 -1.589 RESID 57 (S): HA 4.370 4.370 4.038 0.332 RESID 57 (S): C 178.310 178.310 176.814 1.496 RESID 57 (S): CA 61.080 61.080 62.106 -1.026 RESID 57 (S): CB 62.530 62.530 62.530 0.000 RESID 57 (S): H 8.470 8.470 8.017 0.453 RESID 58 (D): N 124.190 124.190 121.033 3.157 RESID 58 (D): HA 4.296 4.296 4.346 -0.050 RESID 58 (D): C 177.400 177.400 176.755 0.645 RESID 58 (D): CA 57.180 57.180 56.272 0.908 RESID 58 (D): CB 40.100 40.100 40.477 -0.377 RESID 58 (D): H 7.930 7.930 7.914 0.016 RESID 59 (Y): N 115.510 115.510 114.926 0.584 RESID 59 (Y): HA 4.670 4.670 4.646 0.024 RESID 59 (Y): C 174.700 174.700 175.433 -0.733 RESID 59 (Y): CA 58.250 58.250 57.435 0.814 RESID 59 (Y): CB 40.070 40.070 38.767 1.303 RESID 59 (Y): H 7.250 7.250 7.354 -0.104 RESID 60 (N): N 115.900 115.900 117.857 -1.957 RESID 60 (N): HA 4.355 4.355 4.432 -0.077 RESID 60 (N): C 174.340 174.340 174.300 0.040 RESID 60 (N): CA 54.120 54.120 54.141 -0.021 RESID 60 (N): CB 37.410 37.410 37.033 0.377 RESID 60 (N): H 8.150 8.150 8.109 0.041 RESID 61 (I): N 118.600 118.600 119.986 -1.386 RESID 61 (I): HA 3.393 3.393 3.642 -0.249 RESID 61 (I): C 174.610 174.610 175.050 -0.440 RESID 61 (I): CA 62.420 62.420 61.671 0.749 RESID 61 (I): CB 36.740 36.740 36.771 -0.031 RESID 61 (I): H 7.250 7.250 8.017 -0.767 RESID 62 (Q): N 124.740 124.740 126.425 -1.685 RESID 62 (Q): HA 4.506 4.506 4.515 -0.009 RESID 62 (Q): C 175.970 175.970 176.451 -0.481 RESID 62 (Q): CA 53.660 53.660 53.407 0.253 RESID 62 (Q): CB 31.650 31.650 30.627 1.023 RESID 62 (Q): H 7.610 7.610 8.300 -0.690 RESID 63 (K): N 120.300 120.300 121.292 -0.992 RESID 63 (K): HA 4.001 4.001 3.817 0.184 RESID 63 (K): C 175.810 175.810 177.527 -1.717 RESID 63 (K): CA 57.790 57.790 58.426 -0.636 RESID 63 (K): CB 32.650 32.650 32.199 0.451 RESID 63 (K): H 8.490 8.490 8.801 -0.311 RESID 64 (E): N 113.950 113.950 120.417 -6.467 RESID 64 (E): HA 3.465 3.465 3.825 -0.360 RESID 64 (E): C 175.250 175.250 175.215 0.035 RESID 64 (E): CA 57.890 57.890 57.824 0.066 RESID 64 (E): CB 25.900 25.900 27.864 -1.964 RESID 64 (E): H 9.280 9.280 8.841 0.439 RESID 65 (S): N 114.730 114.730 116.185 -1.455 RESID 65 (S): HA 4.640 4.640 4.429 0.211 RESID 65 (S): C 172.160 172.160 174.581 -2.421 RESID 65 (S): CA 60.890 60.890 59.913 0.977 RESID 65 (S): CB 64.910 64.910 63.236 1.673 RESID 65 (S): H 7.670 7.670 7.852 -0.182 RESID 66 (T): N 117.110 117.110 121.361 -4.251 RESID 66 (T): HA 5.270 5.270 4.586 0.684 RESID 66 (T): C 173.950 173.950 174.272 -0.322 RESID 66 (T): CA 62.340 62.340 62.917 -0.577 RESID 66 (T): CB 70.080 70.080 69.921 0.159 RESID 66 (T): H 8.730 8.730 8.210 0.520 RESID 67 (L): N 127.110 127.110 126.487 0.623 RESID 67 (L): HA 5.060 5.060 5.114 -0.054 RESID 67 (L): C 175.770 175.770 175.585 0.185 RESID 67 (L): CA 53.900 53.900 53.468 0.432 RESID 67 (L): CB 44.260 44.260 44.651 -0.391 RESID 67 (L): H 9.410 9.410 9.079 0.331 RESID 68 (H): N 118.380 118.380 119.214 -0.834 RESID 68 (H): HA 5.240 5.240 5.447 -0.206 RESID 68 (H): C 173.150 173.150 173.311 -0.161 RESID 68 (H): CA 55.000 55.000 54.750 0.250 RESID 68 (H): CB 30.530 30.530 34.617 -4.087 RESID 68 (H): H 9.230 9.230 9.061 0.169 RESID 69 (L): N 124.460 124.460 123.757 0.703 RESID 69 (L): HA 5.190 5.190 5.243 -0.053 RESID 69 (L): C 175.270 175.270 173.963 1.307 RESID 69 (L): CA 53.890 53.890 54.245 -0.355 RESID 69 (L): CB 44.380 44.380 45.261 -0.881 RESID 69 (L): H 8.340 8.340 7.188 1.152 RESID 70 (V): N 126.940 126.940 123.161 3.779 RESID 70 (V): HA 4.350 4.350 4.479 -0.129 RESID 70 (V): C 174.000 174.000 174.685 -0.685 RESID 70 (V): CA 60.800 60.800 59.579 1.221 RESID 70 (V): CB 34.910 34.910 35.072 -0.162 RESID 70 (V): H 9.200 9.200 8.214 0.986 RESID 71 (L): N 123.130 123.130 121.337 1.793 RESID 71 (L): HA 5.060 5.060 5.138 -0.078 RESID 71 (L): C 177.830 177.830 177.556 0.274 RESID 71 (L): CA 53.940 53.940 53.108 0.832 RESID 71 (L): CB 42.850 42.850 43.233 -0.383 RESID 71 (L): H 8.120 8.120 8.127 -0.007 RESID 72 (R): N 123.490 123.490 122.346 1.144 RESID 72 (R): HA 4.301 4.301 4.251 0.050 RESID 72 (R): C 175.350 175.350 176.242 -0.892 RESID 72 (R): CA 55.610 55.610 56.917 -1.307 RESID 72 (R): CB 31.350 31.350 30.874 0.476 RESID 72 (R): H 8.580 8.580 7.946 0.634 N HA C CA CB H RESID 3 (I): -1.105 0.026 -0.621 0.248 0.881 0.448 RESID 4 (F): -0.319 0.283 0.045 -0.891 -0.035 0.382 RESID 5 (V): -0.945 0.151 -0.347 -0.422 0.100 0.918 RESID 6 (K): -0.118 0.363 0.695 -0.172 1.223 0.262 RESID 7 (T): -1.646 0.743 0.793 -0.320 1.022 0.435 RESID 8 (L): 0.567 0.034 1.167 0.130 0.044 0.363 RESID 9 (T): -2.108 0.084 -0.009 -0.190 0.151 0.111 RESID 10 (G): -2.874 ----- 0.518 0.595 ----- -0.014 RESID 11 (K): -0.483 0.050 -0.001 0.142 0.187 -0.475 RESID 12 (T): 0.761 -0.091 -0.179 1.153 -0.153 0.380 RESID 13 (I): 8.189 0.067 1.262 -1.123 -0.629 1.312 RESID 14 (T): 0.185 0.096 -0.011 -0.222 0.049 0.237 RESID 15 (L): -2.506 0.069 -0.105 -1.294 3.559 0.652 RESID 16 (E): -1.535 -0.096 -0.067 -0.475 -1.513 -0.380 RESID 17 (V): -4.157 -0.079 -0.732 -0.957 1.741 1.032 RESID 18 (E): -2.580 0.219 0.128 -0.548 0.110 0.154 RESID 19 (P): ----- -0.147 -2.587 -0.346 0.008 ----- RESID 20 (S): -5.773 0.010 0.171 -0.971 0.910 -0.939 RESID 21 (D): -1.736 0.210 0.430 -0.413 -0.759 0.188 RESID 22 (T): -6.939 0.333 0.784 -2.237 1.303 -0.339 RESID 23 (I): -1.583 -0.097 1.201 0.667 -1.524 -0.516 RESID 24 (E): 0.124 0.041 0.265 0.127 -1.046 1.704 RESID 25 (N): 2.697 0.101 0.390 -0.198 -0.191 0.329 RESID 26 (V): 1.675 -0.154 0.011 1.121 -0.182 -0.325 RESID 27 (K): -0.717 0.420 1.418 -0.182 1.611 0.572 RESID 28 (A): 2.573 0.018 1.539 0.781 -0.754 0.017 RESID 29 (K): -0.040 0.178 1.240 0.445 0.968 0.405 RESID 30 (I): 0.947 -0.052 0.743 0.867 -0.358 -0.274 RESID 31 (Q): 4.612 -0.099 0.273 0.868 -0.577 0.737 RESID 32 (D): -0.524 -0.102 -0.415 0.428 -0.204 0.012 RESID 33 (K): -2.435 -0.005 -0.061 -0.128 0.490 -0.124 RESID 34 (E): -0.372 0.141 0.803 -0.406 1.212 1.026 RESID 35 (G): -1.653 ----- -0.578 -0.032 ----- 0.424 RESID 36 (I): -0.941 0.264 -0.424 -0.565 2.379 -1.527 RESID 37 (P): ----- 0.024 0.574 -0.215 0.165 ----- RESID 38 (P): ----- -0.152 0.451 0.935 0.796 ----- RESID 39 (D): -3.400 -0.049 0.027 -0.770 -1.471 0.002 RESID 40 (Q): 0.629 0.059 -0.238 0.761 0.700 0.309 RESID 41 (Q): -2.224 -0.024 0.965 -0.074 2.525 0.168 RESID 42 (R): -3.309 0.009 -0.377 -0.340 0.086 0.290 RESID 43 (L): -3.843 ----- -0.522 -1.110 2.223 0.014 RESID 44 (I): -1.809 -0.129 1.643 -0.860 -1.274 -0.159 RESID 45 (F): 0.231 0.075 0.072 0.233 1.597 -0.220 RESID 46 (A): 1.050 -0.069 -0.018 -0.199 0.284 -0.249 RESID 47 (G): -1.908 ----- -0.192 0.238 ----- -0.340 RESID 48 (K): 0.564 0.082 -0.703 -0.013 0.678 0.053 RESID 49 (Q): -3.641 0.266 0.313 -0.641 -0.288 -0.110 RESID 50 (L): -2.881 -0.041 0.767 0.196 -0.844 -0.243 RESID 51 (E): -0.785 -0.008 -0.769 0.736 -0.356 0.324 RESID 52 (D): -5.866 -0.140 -0.350 0.233 0.061 -0.659 RESID 53 (G): 1.108 ----- 0.542 0.179 ----- 1.029 RESID 54 (R): -1.053 -0.042 0.418 0.285 -1.603 -0.142 RESID 55 (T): -4.136 0.261 0.583 -0.869 1.599 -0.361 RESID 56 (L): -3.681 0.046 1.997 0.291 -1.178 0.045 RESID 57 (S): -1.589 0.332 1.496 -1.026 0.000 0.453 RESID 58 (D): 3.157 -0.050 0.645 0.908 -0.377 0.016 RESID 59 (Y): 0.584 0.024 -0.733 0.814 1.303 -0.104 RESID 60 (N): -1.957 -0.077 0.040 -0.021 0.377 0.041 RESID 61 (I): -1.386 -0.249 -0.440 0.749 -0.031 -0.767 RESID 62 (Q): -1.685 -0.009 -0.481 0.253 1.023 -0.690 RESID 63 (K): -0.992 0.184 -1.717 -0.636 0.451 -0.311 RESID 64 (E): -6.467 -0.360 0.035 0.066 -1.964 0.439 RESID 65 (S): -1.455 0.211 -2.421 0.977 1.673 -0.182 RESID 66 (T): -4.251 0.684 -0.322 -0.577 0.159 0.520 RESID 67 (L): 0.623 -0.054 0.185 0.432 -0.391 0.331 RESID 68 (H): -0.834 -0.206 -0.161 0.250 -4.087 0.169 RESID 69 (L): 0.703 -0.053 1.307 -0.355 -0.881 1.152 RESID 70 (V): 3.779 -0.129 -0.685 1.221 -0.162 0.986 RESID 71 (L): 1.793 -0.078 0.274 0.832 -0.383 -0.007 RESID 72 (R): 1.144 0.050 -0.892 -1.307 0.476 0.634 DATA CS_STAT_INFO N RMS: 2.731 ppm Count: 68 Average Difference: 0.910 +/- 2.594 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 74 Average Difference: -0.081 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.844 ppm Count: 71 Average Difference: -0.142 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 0.693 ppm Count: 71 Average Difference: 0.034 +/- 0.698 ppm DATA CS_STAT_INFO CB RMS: 1.194 ppm Count: 67 Average Difference: -0.153 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 68 Average Difference: -0.151 +/- 0.551 ppm ############################################################################ For conformer 93: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 124.023 -0.803 RESID 2 (Q): HA 5.249 5.249 4.836 0.413 RESID 2 (Q): C 175.920 175.920 174.287 1.633 RESID 2 (Q): CA 55.080 55.080 55.020 0.060 RESID 2 (Q): CB 30.760 30.760 30.605 0.155 RESID 2 (Q): H 8.900 8.900 8.515 0.385 RESID 3 (I): N 115.340 115.340 118.430 -3.090 RESID 3 (I): HA 4.213 4.213 4.644 -0.431 RESID 3 (I): C 172.450 172.450 173.689 -1.239 RESID 3 (I): CA 59.570 59.570 59.453 0.117 RESID 3 (I): CB 42.210 42.210 40.998 1.212 RESID 3 (I): H 8.320 8.320 7.613 0.707 RESID 4 (F): N 118.110 118.110 123.848 -5.738 RESID 4 (F): HA 5.630 5.630 5.189 0.441 RESID 4 (F): C 175.320 175.320 175.084 0.236 RESID 4 (F): CA 55.210 55.210 54.907 0.303 RESID 4 (F): CB 41.480 41.480 41.537 -0.057 RESID 4 (F): H 8.610 8.610 9.167 -0.557 RESID 5 (V): N 121.000 121.000 121.841 -0.841 RESID 5 (V): HA 4.725 4.725 4.647 0.078 RESID 5 (V): C 174.870 174.870 175.046 -0.176 RESID 5 (V): CA 60.620 60.620 61.409 -0.789 RESID 5 (V): CB 34.230 34.230 33.633 0.597 RESID 5 (V): H 9.300 9.300 8.432 0.868 RESID 6 (K): N 127.520 127.520 128.095 -0.575 RESID 6 (K): HA 5.367 5.367 5.470 -0.103 RESID 6 (K): C 177.140 177.140 176.456 0.684 RESID 6 (K): CA 54.520 54.520 54.673 -0.153 RESID 6 (K): CB 35.050 35.050 36.170 -1.120 RESID 6 (K): H 8.820 8.820 8.779 0.041 RESID 7 (T): N 115.400 115.400 112.310 3.090 RESID 7 (T): HA 4.970 4.970 4.846 0.124 RESID 7 (T): C 176.910 176.910 175.823 1.087 RESID 7 (T): CA 60.470 60.470 59.973 0.497 RESID 7 (T): CB 70.630 70.630 71.286 -0.656 RESID 7 (T): H 8.730 8.730 8.599 0.131 RESID 8 (L): N 121.330 121.330 121.496 -0.166 RESID 8 (L): HA 4.310 4.310 4.525 -0.215 RESID 8 (L): C 178.800 178.800 177.819 0.981 RESID 8 (L): CA 57.580 57.580 56.474 1.106 RESID 8 (L): CB 41.970 41.970 42.090 -0.120 RESID 8 (L): H 9.100 9.100 9.012 0.088 RESID 9 (T): N 105.590 105.590 109.589 -3.999 RESID 9 (T): HA 4.428 4.428 4.424 0.004 RESID 9 (T): C 175.520 175.520 175.744 -0.224 RESID 9 (T): CA 61.400 61.400 61.345 0.055 RESID 9 (T): CB 69.140 69.140 70.357 -1.217 RESID 9 (T): H 7.630 7.630 7.615 0.015 RESID 10 (G): N 108.890 108.890 111.281 -2.391 RESID 10 (G): C 174.070 174.070 174.518 -0.448 RESID 10 (G): CA 45.460 45.460 45.315 0.145 RESID 10 (G): H 7.810 7.810 8.034 -0.224 RESID 11 (K): N 121.600 121.600 121.504 0.096 RESID 11 (K): HA 4.361 4.361 4.559 -0.198 RESID 11 (K): C 175.940 175.940 175.608 0.332 RESID 11 (K): CA 56.280 56.280 54.908 1.372 RESID 11 (K): CB 33.200 33.200 33.272 -0.072 RESID 11 (K): H 7.280 7.280 7.848 -0.568 RESID 12 (T): N 120.440 120.440 116.499 3.941 RESID 12 (T): HA 5.046 5.046 4.565 0.481 RESID 12 (T): C 174.320 174.320 174.352 -0.032 RESID 12 (T): CA 62.390 62.390 61.438 0.952 RESID 12 (T): CB 69.910 69.910 69.591 0.319 RESID 12 (T): H 8.650 8.650 8.317 0.333 RESID 13 (I): N 127.110 127.110 127.219 -0.109 RESID 13 (I): HA 4.544 4.544 4.394 0.150 RESID 13 (I): C 175.220 175.220 176.021 -0.801 RESID 13 (I): CA 59.980 59.980 60.751 -0.770 RESID 13 (I): CB 40.950 40.950 39.400 1.550 RESID 13 (I): H 9.450 9.450 8.737 0.713 RESID 14 (T): N 121.520 121.520 121.381 0.139 RESID 14 (T): HA 4.964 4.964 4.977 -0.013 RESID 14 (T): C 173.790 173.790 174.047 -0.257 RESID 14 (T): CA 61.940 61.940 61.771 0.169 RESID 14 (T): CB 69.650 69.650 70.221 -0.571 RESID 14 (T): H 8.710 8.710 8.219 0.491 RESID 15 (L): N 124.800 124.800 126.812 -2.012 RESID 15 (L): HA 4.780 4.780 4.656 0.124 RESID 15 (L): C 174.670 174.670 175.625 -0.955 RESID 15 (L): CA 52.830 52.830 53.736 -0.906 RESID 15 (L): CB 47.070 47.070 44.331 2.739 RESID 15 (L): H 8.710 8.710 8.286 0.424 RESID 16 (E): N 122.160 122.160 121.531 0.629 RESID 16 (E): HA 4.917 4.917 4.665 0.252 RESID 16 (E): C 175.860 175.860 175.997 -0.137 RESID 16 (E): CA 54.820 54.820 55.352 -0.532 RESID 16 (E): CB 29.450 29.450 31.028 -1.578 RESID 16 (E): H 8.140 8.140 8.532 -0.392 RESID 17 (V): N 117.210 117.210 119.583 -2.373 RESID 17 (V): HA 4.714 4.714 4.795 -0.081 RESID 17 (V): C 174.160 174.160 175.134 -0.974 RESID 17 (V): CA 58.430 58.430 59.308 -0.878 RESID 17 (V): CB 36.400 36.400 34.715 1.685 RESID 17 (V): H 8.900 8.900 7.779 1.121 RESID 18 (E): N 118.990 118.990 121.180 -2.190 RESID 18 (E): HA 5.079 5.079 4.867 0.212 RESID 18 (E): C 176.160 176.160 175.717 0.443 RESID 18 (E): CA 52.720 52.720 53.014 -0.294 RESID 18 (E): CB 30.310 30.310 30.586 -0.276 RESID 18 (E): H 8.640 8.640 8.597 0.043 RESID 19 (P): HA 4.141 4.141 4.227 -0.086 RESID 19 (P): C 175.310 175.310 177.683 -2.373 RESID 19 (P): CA 65.470 65.470 65.475 -0.005 RESID 19 (P): CB 31.950 31.950 31.946 0.004 RESID 20 (S): N 103.400 103.400 110.360 -6.960 RESID 20 (S): HA 4.370 4.370 4.218 0.152 RESID 20 (S): C 174.660 174.660 173.504 1.156 RESID 20 (S): CA 57.400 57.400 58.703 -1.302 RESID 20 (S): CB 63.370 63.370 62.542 0.828 RESID 20 (S): H 7.040 7.040 8.060 -1.020 RESID 21 (D): N 123.480 123.480 122.583 0.897 RESID 21 (D): HA 4.695 4.695 4.744 -0.049 RESID 21 (D): C 176.360 176.360 175.176 1.184 RESID 21 (D): CA 55.700 55.700 54.379 1.321 RESID 21 (D): CB 40.800 40.800 42.562 -1.762 RESID 21 (D): H 8.030 8.030 7.467 0.563 RESID 22 (T): N 108.800 108.800 113.749 -4.949 RESID 22 (T): HA 4.920 4.920 4.465 0.455 RESID 22 (T): C 176.750 176.750 175.738 1.012 RESID 22 (T): CA 59.690 59.690 60.863 -1.173 RESID 22 (T): CB 71.200 71.200 70.508 0.692 RESID 22 (T): H 7.900 7.900 8.389 -0.489 RESID 23 (I): N 121.190 121.190 124.561 -3.371 RESID 23 (I): HA 3.657 3.657 3.707 -0.050 RESID 23 (I): C 179.040 179.040 177.334 1.706 RESID 23 (I): CA 62.260 62.260 62.532 -0.272 RESID 23 (I): CB 34.350 34.350 36.681 -2.331 RESID 23 (I): H 8.560 8.560 8.605 -0.045 RESID 24 (E): N 120.830 120.830 119.928 0.902 RESID 24 (E): HA 3.917 3.917 3.864 0.053 RESID 24 (E): C 178.640 178.640 178.549 0.091 RESID 24 (E): CA 60.220 60.220 59.897 0.323 RESID 24 (E): CB 28.280 28.280 29.497 -1.217 RESID 24 (E): H 9.760 9.760 8.129 1.631 RESID 25 (N): N 120.570 120.570 118.384 2.186 RESID 25 (N): HA 4.525 4.525 4.488 0.037 RESID 25 (N): C 178.380 178.380 177.806 0.574 RESID 25 (N): CA 56.060 56.060 55.883 0.178 RESID 25 (N): CB 38.450 38.450 38.142 0.308 RESID 25 (N): H 7.920 7.920 7.546 0.374 RESID 26 (V): N 121.710 121.710 119.809 1.901 RESID 26 (V): HA 3.397 3.397 3.530 -0.133 RESID 26 (V): C 177.950 177.950 178.109 -0.159 RESID 26 (V): CA 67.660 67.660 66.776 0.884 RESID 26 (V): CB 30.840 30.840 31.109 -0.269 RESID 26 (V): H 8.070 8.070 7.945 0.125 RESID 27 (K): N 118.860 118.860 118.615 0.245 RESID 27 (K): HA 4.580 4.580 4.201 0.379 RESID 27 (K): C 180.550 180.550 179.388 1.162 RESID 27 (K): CA 59.250 59.250 59.371 -0.121 RESID 27 (K): CB 33.730 33.730 32.096 1.634 RESID 27 (K): H 8.560 8.560 7.716 0.844 RESID 28 (A): N 123.440 123.440 122.988 0.452 RESID 28 (A): HA 4.160 4.160 4.067 0.093 RESID 28 (A): C 180.300 180.300 179.449 0.851 RESID 28 (A): CA 55.370 55.370 55.157 0.213 RESID 28 (A): CB 17.710 17.710 18.300 -0.590 RESID 28 (A): H 8.060 8.060 7.984 0.076 RESID 29 (K): N 119.940 119.940 119.060 0.880 RESID 29 (K): HA 4.207 4.207 4.013 0.194 RESID 29 (K): C 180.320 180.320 179.310 1.010 RESID 29 (K): CA 59.650 59.650 59.453 0.197 RESID 29 (K): CB 33.290 33.290 32.235 1.055 RESID 29 (K): H 7.850 7.850 7.689 0.161 RESID 30 (I): N 121.080 121.080 119.957 1.123 RESID 30 (I): HA 3.507 3.507 3.697 -0.190 RESID 30 (I): C 178.310 178.310 177.344 0.966 RESID 30 (I): CA 66.150 66.150 65.015 1.135 RESID 30 (I): CB 36.800 36.800 37.852 -1.052 RESID 30 (I): H 8.280 8.280 7.714 0.566 RESID 31 (Q): N 123.490 123.490 121.181 2.309 RESID 31 (Q): HA 3.829 3.829 4.046 -0.217 RESID 31 (Q): C 178.890 178.890 178.644 0.246 RESID 31 (Q): CA 60.000 60.000 59.160 0.840 RESID 31 (Q): CB 27.720 27.720 28.517 -0.797 RESID 31 (Q): H 8.580 8.580 8.387 0.193 RESID 32 (D): N 119.360 119.360 118.252 1.108 RESID 32 (D): HA 4.354 4.354 4.432 -0.078 RESID 32 (D): C 177.250 177.250 177.462 -0.212 RESID 32 (D): CA 57.190 57.190 56.688 0.502 RESID 32 (D): CB 40.580 40.580 40.852 -0.272 RESID 32 (D): H 8.010 8.010 8.299 -0.289 RESID 33 (K): N 115.130 115.130 118.710 -3.580 RESID 33 (K): HA 4.337 4.337 4.353 -0.016 RESID 33 (K): C 177.870 177.870 178.287 -0.417 RESID 33 (K): CA 58.050 58.050 57.665 0.385 RESID 33 (K): CB 34.170 34.170 33.641 0.529 RESID 33 (K): H 7.430 7.430 7.471 -0.041 RESID 34 (E): N 113.870 113.870 116.264 -2.394 RESID 34 (E): HA 4.625 4.625 4.431 0.194 RESID 34 (E): C 177.840 177.840 177.176 0.664 RESID 34 (E): CA 55.170 55.170 56.682 -1.512 RESID 34 (E): CB 32.660 32.660 31.160 1.500 RESID 34 (E): H 8.740 8.740 8.491 0.249 RESID 35 (G): N 108.650 108.650 107.392 1.258 RESID 35 (G): C 173.960 173.960 174.561 -0.601 RESID 35 (G): CA 46.080 46.080 45.122 0.958 RESID 35 (G): H 8.530 8.530 7.749 0.781 RESID 36 (I): N 119.880 119.880 123.268 -3.388 RESID 36 (I): HA 4.445 4.445 4.324 0.121 RESID 36 (I): C 173.590 173.590 174.358 -0.768 RESID 36 (I): CA 57.750 57.750 58.350 -0.600 RESID 36 (I): CB 40.580 40.580 37.880 2.700 RESID 36 (I): H 6.150 6.150 7.808 -1.658 RESID 37 (P): HA 4.634 4.634 4.494 0.140 RESID 37 (P): C 176.940 176.940 176.625 0.315 RESID 37 (P): CA 61.660 61.660 62.073 -0.413 RESID 37 (P): CB 31.850 31.850 30.993 0.857 RESID 38 (P): HA 4.117 4.117 4.149 -0.032 RESID 38 (P): C 178.320 178.320 178.094 0.226 RESID 38 (P): CA 66.260 66.260 65.761 0.499 RESID 38 (P): CB 32.890 32.890 31.627 1.263 RESID 39 (D): N 113.380 113.380 117.015 -3.635 RESID 39 (D): HA 4.430 4.430 4.399 0.031 RESID 39 (D): C 177.090 177.090 178.064 -0.974 RESID 39 (D): CA 55.640 55.640 56.799 -1.159 RESID 39 (D): CB 39.540 39.540 39.546 -0.006 RESID 39 (D): H 8.550 8.550 8.832 -0.282 RESID 40 (Q): N 116.780 116.780 118.056 -1.276 RESID 40 (Q): HA 4.464 4.464 4.242 0.222 RESID 40 (Q): C 175.380 175.380 175.755 -0.375 RESID 40 (Q): CA 55.640 55.640 57.014 -1.374 RESID 40 (Q): CB 30.140 30.140 30.128 0.012 RESID 40 (Q): H 7.820 7.820 7.883 -0.063 RESID 41 (Q): N 117.720 117.720 118.099 -0.379 RESID 41 (Q): HA 4.244 4.244 5.029 -0.785 RESID 41 (Q): C 176.300 176.300 175.661 0.639 RESID 41 (Q): CA 56.470 56.470 55.647 0.823 RESID 41 (Q): CB 31.650 31.650 30.850 0.800 RESID 41 (Q): H 7.480 7.480 7.407 0.073 RESID 42 (R): N 122.680 122.680 120.716 1.964 RESID 42 (R): HA 4.500 4.500 4.669 -0.169 RESID 42 (R): C 174.050 174.050 174.214 -0.164 RESID 42 (R): CA 55.050 55.050 54.531 0.519 RESID 42 (R): CB 31.750 31.750 33.968 -2.219 RESID 42 (R): H 8.530 8.530 8.569 -0.039 RESID 43 (L): N 124.040 124.040 122.107 1.933 RESID 43 (L): C 175.290 175.290 175.784 -0.494 RESID 43 (L): CA 52.980 52.980 53.658 -0.678 RESID 43 (L): CB 45.790 45.790 44.198 1.592 RESID 43 (L): H 8.820 8.820 8.752 0.068 RESID 44 (I): N 121.920 121.920 123.125 -1.205 RESID 44 (I): HA 4.992 4.992 4.622 0.370 RESID 44 (I): C 176.060 176.060 174.139 1.921 RESID 44 (I): CA 58.980 58.980 60.454 -1.474 RESID 44 (I): CB 41.420 41.420 39.712 1.708 RESID 44 (I): H 9.030 9.030 8.621 0.409 RESID 45 (F): N 125.390 125.390 128.448 -3.058 RESID 45 (F): HA 5.045 5.045 5.032 0.013 RESID 45 (F): C 174.470 174.470 174.776 -0.306 RESID 45 (F): CA 57.020 57.020 56.005 1.014 RESID 45 (F): CB 43.760 43.760 43.096 0.664 RESID 45 (F): H 8.830 8.830 8.318 0.512 RESID 46 (A): N 132.200 132.200 129.258 2.942 RESID 46 (A): HA 3.690 3.690 3.585 0.105 RESID 46 (A): C 177.290 177.290 177.388 -0.098 RESID 46 (A): CA 52.540 52.540 52.993 -0.453 RESID 46 (A): CB 16.570 16.570 16.347 0.223 RESID 46 (A): H 8.810 8.810 8.830 -0.020 RESID 47 (G): N 102.340 102.340 103.572 -1.232 RESID 47 (G): C 173.810 173.810 174.202 -0.392 RESID 47 (G): CA 45.350 45.350 45.263 0.087 RESID 47 (G): H 8.130 8.130 8.535 -0.405 RESID 48 (K): N 121.570 121.570 122.747 -1.177 RESID 48 (K): HA 4.622 4.622 4.542 0.080 RESID 48 (K): C 174.700 174.700 175.038 -0.338 RESID 48 (K): CA 54.550 54.550 54.297 0.253 RESID 48 (K): CB 34.530 34.530 34.255 0.275 RESID 48 (K): H 7.980 7.980 7.802 0.178 RESID 49 (Q): N 122.410 122.410 127.668 -5.258 RESID 49 (Q): HA 4.560 4.560 4.521 0.039 RESID 49 (Q): C 175.670 175.670 175.759 -0.089 RESID 49 (Q): CA 55.740 55.740 56.032 -0.292 RESID 49 (Q): CB 29.000 29.000 28.704 0.296 RESID 49 (Q): H 8.600 8.600 8.660 -0.060 RESID 50 (L): N 125.520 125.520 128.806 -3.286 RESID 50 (L): HA 4.090 4.090 3.726 0.364 RESID 50 (L): C 176.660 176.660 176.401 0.259 RESID 50 (L): CA 54.240 54.240 54.362 -0.122 RESID 50 (L): CB 41.570 41.570 40.541 1.030 RESID 50 (L): H 8.530 8.530 8.177 0.353 RESID 51 (E): N 122.940 122.940 125.825 -2.885 RESID 51 (E): HA 4.488 4.488 4.280 0.208 RESID 51 (E): C 175.870 175.870 176.862 -0.992 RESID 51 (E): CA 55.960 55.960 56.769 -0.809 RESID 51 (E): CB 31.570 31.570 31.134 0.436 RESID 51 (E): H 8.400 8.400 8.026 0.374 RESID 52 (D): N 120.030 120.030 125.765 -5.735 RESID 52 (D): HA 4.359 4.359 4.668 -0.308 RESID 52 (D): C 177.330 177.330 176.996 0.334 RESID 52 (D): CA 56.960 56.960 56.767 0.193 RESID 52 (D): CB 40.850 40.850 40.830 0.020 RESID 52 (D): H 8.160 8.160 8.726 -0.566 RESID 53 (G): N 106.660 106.660 105.864 0.796 RESID 53 (G): C 174.870 174.870 174.196 0.674 RESID 53 (G): CA 45.170 45.170 45.155 0.015 RESID 53 (G): H 9.390 9.390 8.641 0.749 RESID 54 (R): N 119.050 119.050 119.371 -0.321 RESID 54 (R): HA 4.695 4.695 4.708 -0.013 RESID 54 (R): C 175.350 175.350 174.999 0.351 RESID 54 (R): CA 54.390 54.390 52.751 1.639 RESID 54 (R): CB 32.650 32.650 32.370 0.280 RESID 54 (R): H 7.460 7.460 7.388 0.072 RESID 55 (T): N 108.400 108.400 112.160 -3.760 RESID 55 (T): HA 5.240 5.240 4.988 0.252 RESID 55 (T): C 176.560 176.560 176.226 0.334 RESID 55 (T): CA 59.690 59.690 60.049 -0.359 RESID 55 (T): CB 72.260 72.260 71.390 0.870 RESID 55 (T): H 8.730 8.730 8.859 -0.129 RESID 56 (L): N 117.920 117.920 122.843 -4.923 RESID 56 (L): HA 4.060 4.060 3.871 0.189 RESID 56 (L): C 180.810 180.810 179.025 1.785 RESID 56 (L): CA 58.710 58.710 58.853 -0.143 RESID 56 (L): CB 40.370 40.370 41.029 -0.659 RESID 56 (L): H 8.140 8.140 8.447 -0.307 RESID 57 (S): N 113.330 113.330 114.155 -0.825 RESID 57 (S): HA 4.370 4.370 4.075 0.295 RESID 57 (S): C 178.310 178.310 177.123 1.187 RESID 57 (S): CA 61.080 61.080 61.377 -0.297 RESID 57 (S): CB 62.530 62.530 62.280 0.250 RESID 57 (S): H 8.470 8.470 7.731 0.739 RESID 58 (D): N 124.190 124.190 124.118 0.072 RESID 58 (D): HA 4.296 4.296 4.263 0.033 RESID 58 (D): C 177.400 177.400 177.798 -0.398 RESID 58 (D): CA 57.180 57.180 56.974 0.206 RESID 58 (D): CB 40.100 40.100 40.416 -0.316 RESID 58 (D): H 7.930 7.930 7.625 0.305 RESID 59 (Y): N 115.510 115.510 115.609 -0.099 RESID 59 (Y): HA 4.670 4.670 4.539 0.131 RESID 59 (Y): C 174.700 174.700 174.750 -0.050 RESID 59 (Y): CA 58.250 58.250 57.307 0.943 RESID 59 (Y): CB 40.070 40.070 37.453 2.617 RESID 59 (Y): H 7.250 7.250 7.344 -0.094 RESID 60 (N): N 115.900 115.900 114.341 1.559 RESID 60 (N): HA 4.355 4.355 4.343 0.012 RESID 60 (N): C 174.340 174.340 174.015 0.325 RESID 60 (N): CA 54.120 54.120 54.050 0.070 RESID 60 (N): CB 37.410 37.410 37.089 0.321 RESID 60 (N): H 8.150 8.150 7.769 0.381 RESID 61 (I): N 118.600 118.600 119.776 -1.176 RESID 61 (I): HA 3.393 3.393 3.796 -0.403 RESID 61 (I): C 174.610 174.610 175.078 -0.468 RESID 61 (I): CA 62.420 62.420 61.446 0.974 RESID 61 (I): CB 36.740 36.740 38.017 -1.277 RESID 61 (I): H 7.250 7.250 7.981 -0.731 RESID 62 (Q): N 124.740 124.740 124.727 0.013 RESID 62 (Q): HA 4.506 4.506 4.763 -0.257 RESID 62 (Q): C 175.970 175.970 176.198 -0.228 RESID 62 (Q): CA 53.660 53.660 52.605 1.055 RESID 62 (Q): CB 31.650 31.650 31.074 0.576 RESID 62 (Q): H 7.610 7.610 7.990 -0.380 RESID 63 (K): N 120.300 120.300 122.017 -1.717 RESID 63 (K): HA 4.001 4.001 4.230 -0.229 RESID 63 (K): C 175.810 175.810 176.510 -0.700 RESID 63 (K): CA 57.790 57.790 57.343 0.447 RESID 63 (K): CB 32.650 32.650 31.801 0.849 RESID 63 (K): H 8.490 8.490 8.632 -0.142 RESID 64 (E): N 113.950 113.950 117.021 -3.071 RESID 64 (E): HA 3.465 3.465 3.513 -0.048 RESID 64 (E): C 175.250 175.250 175.916 -0.666 RESID 64 (E): CA 57.890 57.890 57.259 0.631 RESID 64 (E): CB 25.900 25.900 26.687 -0.787 RESID 64 (E): H 9.280 9.280 8.827 0.453 RESID 65 (S): N 114.730 114.730 116.468 -1.738 RESID 65 (S): HA 4.640 4.640 4.402 0.238 RESID 65 (S): C 172.160 172.160 173.711 -1.551 RESID 65 (S): CA 60.890 60.890 60.419 0.471 RESID 65 (S): CB 64.910 64.910 64.070 0.840 RESID 65 (S): H 7.670 7.670 7.642 0.028 RESID 66 (T): N 117.110 117.110 118.176 -1.066 RESID 66 (T): HA 5.270 5.270 5.229 0.041 RESID 66 (T): C 173.950 173.950 173.631 0.319 RESID 66 (T): CA 62.340 62.340 61.680 0.660 RESID 66 (T): CB 70.080 70.080 71.065 -0.985 RESID 66 (T): H 8.730 8.730 8.371 0.359 RESID 67 (L): N 127.110 127.110 125.768 1.342 RESID 67 (L): HA 5.060 5.060 5.069 -0.009 RESID 67 (L): C 175.770 175.770 175.146 0.624 RESID 67 (L): CA 53.900 53.900 53.085 0.815 RESID 67 (L): CB 44.260 44.260 45.079 -0.819 RESID 67 (L): H 9.410 9.410 9.083 0.327 RESID 68 (H): N 118.380 118.380 117.410 0.970 RESID 68 (H): HA 5.240 5.240 5.382 -0.142 RESID 68 (H): C 173.150 173.150 174.002 -0.852 RESID 68 (H): CA 55.000 55.000 54.896 0.104 RESID 68 (H): CB 30.530 30.530 32.640 -2.110 RESID 68 (H): H 9.230 9.230 8.573 0.657 RESID 69 (L): N 124.460 124.460 126.295 -1.835 RESID 69 (L): HA 5.190 5.190 5.090 0.100 RESID 69 (L): C 175.270 175.270 174.460 0.810 RESID 69 (L): CA 53.890 53.890 53.653 0.237 RESID 69 (L): CB 44.380 44.380 43.968 0.412 RESID 69 (L): H 8.340 8.340 8.644 -0.304 RESID 70 (V): N 126.940 126.940 125.434 1.506 RESID 70 (V): HA 4.350 4.350 4.582 -0.232 RESID 70 (V): C 174.000 174.000 173.537 0.463 RESID 70 (V): CA 60.800 60.800 59.711 1.089 RESID 70 (V): CB 34.910 34.910 35.560 -0.650 RESID 70 (V): H 9.200 9.200 8.424 0.776 RESID 71 (L): N 123.130 123.130 128.510 -5.380 RESID 71 (L): HA 5.060 5.060 4.994 0.066 RESID 71 (L): C 177.830 177.830 177.804 0.026 RESID 71 (L): CA 53.940 53.940 53.551 0.389 RESID 71 (L): CB 42.850 42.850 42.473 0.377 RESID 71 (L): H 8.120 8.120 8.525 -0.405 RESID 72 (R): N 123.490 123.490 124.738 -1.248 RESID 72 (R): HA 4.301 4.301 4.132 0.169 RESID 72 (R): C 175.350 175.350 177.329 -1.979 RESID 72 (R): CA 55.610 55.610 57.125 -1.515 RESID 72 (R): CB 31.350 31.350 27.841 3.509 RESID 72 (R): H 8.580 8.580 9.230 -0.650 N HA C CA CB H RESID 3 (I): -3.090 -0.431 -1.239 0.117 1.212 0.707 RESID 4 (F): -5.738 0.441 0.236 0.303 -0.057 -0.557 RESID 5 (V): -0.841 0.078 -0.176 -0.789 0.597 0.868 RESID 6 (K): -0.575 -0.103 0.684 -0.153 -1.120 0.041 RESID 7 (T): 3.090 0.124 1.087 0.497 -0.656 0.131 RESID 8 (L): -0.166 -0.215 0.981 1.106 -0.120 0.088 RESID 9 (T): -3.999 0.004 -0.224 0.055 -1.217 0.015 RESID 10 (G): -2.391 ----- -0.448 0.145 ----- -0.224 RESID 11 (K): 0.096 -0.198 0.332 1.372 -0.072 -0.568 RESID 12 (T): 3.941 0.481 -0.032 0.952 0.319 0.333 RESID 13 (I): -0.109 0.150 -0.801 -0.770 1.550 0.713 RESID 14 (T): 0.139 -0.013 -0.257 0.169 -0.571 0.491 RESID 15 (L): -2.012 0.124 -0.955 -0.906 2.739 0.424 RESID 16 (E): 0.629 0.252 -0.137 -0.532 -1.578 -0.392 RESID 17 (V): -2.373 -0.081 -0.974 -0.878 1.685 1.121 RESID 18 (E): -2.190 0.212 0.443 -0.294 -0.276 0.043 RESID 19 (P): ----- -0.086 -2.373 -0.005 0.004 ----- RESID 20 (S): -6.960 0.152 1.156 -1.302 0.828 -1.020 RESID 21 (D): 0.897 -0.049 1.184 1.321 -1.762 0.563 RESID 22 (T): -4.949 0.455 1.012 -1.173 0.692 -0.489 RESID 23 (I): -3.371 -0.050 1.706 -0.272 -2.331 -0.045 RESID 24 (E): 0.902 0.053 0.091 0.323 -1.217 1.631 RESID 25 (N): 2.186 0.037 0.574 0.178 0.308 0.374 RESID 26 (V): 1.901 -0.133 -0.159 0.884 -0.269 0.125 RESID 27 (K): 0.245 0.379 1.162 -0.121 1.634 0.844 RESID 28 (A): 0.452 0.093 0.851 0.213 -0.590 0.076 RESID 29 (K): 0.880 0.194 1.010 0.197 1.055 0.161 RESID 30 (I): 1.123 -0.190 0.966 1.135 -1.052 0.566 RESID 31 (Q): 2.309 -0.217 0.246 0.840 -0.797 0.193 RESID 32 (D): 1.108 -0.078 -0.212 0.502 -0.272 -0.289 RESID 33 (K): -3.580 -0.016 -0.417 0.385 0.529 -0.041 RESID 34 (E): -2.394 0.194 0.664 -1.512 1.500 0.249 RESID 35 (G): 1.258 ----- -0.601 0.958 ----- 0.781 RESID 36 (I): -3.388 0.121 -0.768 -0.600 2.700 -1.658 RESID 37 (P): ----- 0.140 0.315 -0.413 0.857 ----- RESID 38 (P): ----- -0.032 0.226 0.499 1.263 ----- RESID 39 (D): -3.635 0.031 -0.974 -1.159 -0.006 -0.282 RESID 40 (Q): -1.276 0.222 -0.375 -1.374 0.012 -0.063 RESID 41 (Q): -0.379 -0.785 0.639 0.823 0.800 0.073 RESID 42 (R): 1.964 -0.169 -0.164 0.519 -2.219 -0.039 RESID 43 (L): 1.933 ----- -0.494 -0.678 1.592 0.068 RESID 44 (I): -1.205 0.370 1.921 -1.474 1.708 0.409 RESID 45 (F): -3.058 0.013 -0.306 1.014 0.664 0.512 RESID 46 (A): 2.942 0.105 -0.098 -0.453 0.223 -0.020 RESID 47 (G): -1.232 ----- -0.392 0.087 ----- -0.405 RESID 48 (K): -1.177 0.080 -0.338 0.253 0.275 0.178 RESID 49 (Q): -5.258 0.039 -0.089 -0.292 0.296 -0.060 RESID 50 (L): -3.286 0.364 0.259 -0.122 1.030 0.353 RESID 51 (E): -2.885 0.208 -0.992 -0.809 0.436 0.374 RESID 52 (D): -5.735 -0.308 0.334 0.193 0.020 -0.566 RESID 53 (G): 0.796 ----- 0.674 0.015 ----- 0.749 RESID 54 (R): -0.321 -0.013 0.351 1.639 0.280 0.072 RESID 55 (T): -3.760 0.252 0.334 -0.359 0.870 -0.129 RESID 56 (L): -4.923 0.189 1.785 -0.143 -0.659 -0.307 RESID 57 (S): -0.825 0.295 1.187 -0.297 0.250 0.739 RESID 58 (D): 0.072 0.033 -0.398 0.206 -0.316 0.305 RESID 59 (Y): -0.099 0.131 -0.050 0.943 2.617 -0.094 RESID 60 (N): 1.559 0.012 0.325 0.070 0.321 0.381 RESID 61 (I): -1.176 -0.403 -0.468 0.974 -1.277 -0.731 RESID 62 (Q): 0.013 -0.257 -0.228 1.055 0.576 -0.380 RESID 63 (K): -1.717 -0.229 -0.700 0.447 0.849 -0.142 RESID 64 (E): -3.071 -0.048 -0.666 0.631 -0.787 0.453 RESID 65 (S): -1.738 0.238 -1.551 0.471 0.840 0.028 RESID 66 (T): -1.066 0.041 0.319 0.660 -0.985 0.359 RESID 67 (L): 1.342 -0.009 0.624 0.815 -0.819 0.327 RESID 68 (H): 0.970 -0.142 -0.852 0.104 -2.110 0.657 RESID 69 (L): -1.835 0.100 0.810 0.237 0.412 -0.304 RESID 70 (V): 1.506 -0.232 0.463 1.089 -0.650 0.776 RESID 71 (L): -5.380 0.066 0.026 0.389 0.377 -0.405 RESID 72 (R): -1.248 0.169 -1.979 -1.515 3.509 -0.650 DATA CS_STAT_INFO N RMS: 2.613 ppm Count: 68 Average Difference: 1.044 +/- 2.413 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 74 Average Difference: -0.068 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 71 Average Difference: -0.081 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 0.754 ppm Count: 71 Average Difference: -0.091 +/- 0.754 ppm DATA CS_STAT_INFO CB RMS: 1.189 ppm Count: 67 Average Difference: -0.206 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 68 Average Difference: -0.116 +/- 0.523 ppm ############################################################################ For conformer 94: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.475 0.745 RESID 2 (Q): HA 5.249 5.249 4.863 0.386 RESID 2 (Q): C 175.920 175.920 174.886 1.034 RESID 2 (Q): CA 55.080 55.080 55.800 -0.720 RESID 2 (Q): CB 30.760 30.760 29.231 1.529 RESID 2 (Q): H 8.900 8.900 8.524 0.376 RESID 3 (I): N 115.340 115.340 115.651 -0.311 RESID 3 (I): HA 4.213 4.213 4.681 -0.468 RESID 3 (I): C 172.450 172.450 173.507 -1.057 RESID 3 (I): CA 59.570 59.570 59.501 0.070 RESID 3 (I): CB 42.210 42.210 42.016 0.194 RESID 3 (I): H 8.320 8.320 7.684 0.636 RESID 4 (F): N 118.110 118.110 119.640 -1.530 RESID 4 (F): HA 5.630 5.630 5.096 0.534 RESID 4 (F): C 175.320 175.320 175.475 -0.155 RESID 4 (F): CA 55.210 55.210 56.121 -0.911 RESID 4 (F): CB 41.480 41.480 42.136 -0.656 RESID 4 (F): H 8.610 8.610 8.254 0.356 RESID 5 (V): N 121.000 121.000 120.930 0.070 RESID 5 (V): HA 4.725 4.725 4.887 -0.162 RESID 5 (V): C 174.870 174.870 175.608 -0.738 RESID 5 (V): CA 60.620 60.620 60.625 -0.005 RESID 5 (V): CB 34.230 34.230 34.460 -0.230 RESID 5 (V): H 9.300 9.300 8.441 0.859 RESID 6 (K): N 127.520 127.520 129.712 -2.192 RESID 6 (K): HA 5.367 5.367 4.616 0.751 RESID 6 (K): C 177.140 177.140 176.339 0.801 RESID 6 (K): CA 54.520 54.520 55.076 -0.556 RESID 6 (K): CB 35.050 35.050 31.585 3.465 RESID 6 (K): H 8.820 8.820 9.114 -0.294 RESID 7 (T): N 115.400 115.400 119.300 -3.900 RESID 7 (T): HA 4.970 4.970 4.242 0.728 RESID 7 (T): C 176.910 176.910 176.000 0.910 RESID 7 (T): CA 60.470 60.470 61.170 -0.700 RESID 7 (T): CB 70.630 70.630 69.582 1.048 RESID 7 (T): H 8.730 8.730 8.031 0.699 RESID 8 (L): N 121.330 121.330 120.634 0.696 RESID 8 (L): HA 4.310 4.310 4.025 0.285 RESID 8 (L): C 178.800 178.800 178.283 0.517 RESID 8 (L): CA 57.580 57.580 57.727 -0.147 RESID 8 (L): CB 41.970 41.970 41.038 0.932 RESID 8 (L): H 9.100 9.100 8.913 0.187 RESID 9 (T): N 105.590 105.590 106.925 -1.335 RESID 9 (T): HA 4.428 4.428 4.312 0.116 RESID 9 (T): C 175.520 175.520 176.430 -0.910 RESID 9 (T): CA 61.400 61.400 61.926 -0.526 RESID 9 (T): CB 69.140 69.140 68.803 0.337 RESID 9 (T): H 7.630 7.630 7.747 -0.117 RESID 10 (G): N 108.890 108.890 111.215 -2.325 RESID 10 (G): C 174.070 174.070 173.644 0.426 RESID 10 (G): CA 45.460 45.460 45.429 0.031 RESID 10 (G): H 7.810 7.810 8.437 -0.627 RESID 11 (K): N 121.600 121.600 121.841 -0.241 RESID 11 (K): HA 4.361 4.361 4.145 0.216 RESID 11 (K): C 175.940 175.940 175.309 0.631 RESID 11 (K): CA 56.280 56.280 57.360 -1.080 RESID 11 (K): CB 33.200 33.200 32.699 0.501 RESID 11 (K): H 7.280 7.280 7.623 -0.343 RESID 12 (T): N 120.440 120.440 118.874 1.566 RESID 12 (T): HA 5.046 5.046 5.188 -0.142 RESID 12 (T): C 174.320 174.320 174.225 0.095 RESID 12 (T): CA 62.390 62.390 61.188 1.202 RESID 12 (T): CB 69.910 69.910 69.697 0.213 RESID 12 (T): H 8.650 8.650 8.403 0.247 RESID 13 (I): N 127.110 127.110 125.682 1.428 RESID 13 (I): HA 4.544 4.544 4.751 -0.207 RESID 13 (I): C 175.220 175.220 175.093 0.127 RESID 13 (I): CA 59.980 59.980 59.385 0.595 RESID 13 (I): CB 40.950 40.950 39.448 1.502 RESID 13 (I): H 9.450 9.450 8.324 1.126 RESID 14 (T): N 121.520 121.520 123.184 -1.664 RESID 14 (T): HA 4.964 4.964 4.497 0.467 RESID 14 (T): C 173.790 173.790 174.122 -0.332 RESID 14 (T): CA 61.940 61.940 62.166 -0.226 RESID 14 (T): CB 69.650 69.650 69.466 0.184 RESID 14 (T): H 8.710 8.710 8.244 0.466 RESID 15 (L): N 124.800 124.800 127.098 -2.298 RESID 15 (L): HA 4.780 4.780 4.714 0.066 RESID 15 (L): C 174.670 174.670 175.551 -0.881 RESID 15 (L): CA 52.830 52.830 53.576 -0.746 RESID 15 (L): CB 47.070 47.070 44.538 2.533 RESID 15 (L): H 8.710 8.710 7.976 0.734 RESID 16 (E): N 122.160 122.160 122.985 -0.825 RESID 16 (E): HA 4.917 4.917 4.357 0.560 RESID 16 (E): C 175.860 175.860 175.712 0.148 RESID 16 (E): CA 54.820 54.820 55.844 -1.024 RESID 16 (E): CB 29.450 29.450 30.455 -1.005 RESID 16 (E): H 8.140 8.140 8.611 -0.471 RESID 17 (V): N 117.210 117.210 118.745 -1.535 RESID 17 (V): HA 4.714 4.714 5.057 -0.343 RESID 17 (V): C 174.160 174.160 175.146 -0.986 RESID 17 (V): CA 58.430 58.430 58.876 -0.446 RESID 17 (V): CB 36.400 36.400 35.746 0.654 RESID 17 (V): H 8.900 8.900 8.145 0.755 RESID 18 (E): N 118.990 118.990 120.769 -1.779 RESID 18 (E): HA 5.079 5.079 4.943 0.136 RESID 18 (E): C 176.160 176.160 176.147 0.013 RESID 18 (E): CA 52.720 52.720 52.714 0.007 RESID 18 (E): CB 30.310 30.310 31.133 -0.823 RESID 18 (E): H 8.640 8.640 9.269 -0.629 RESID 19 (P): HA 4.141 4.141 4.317 -0.176 RESID 19 (P): C 175.310 175.310 177.176 -1.866 RESID 19 (P): CA 65.470 65.470 65.188 0.282 RESID 19 (P): CB 31.950 31.950 31.978 -0.028 RESID 20 (S): N 103.400 103.400 111.627 -8.227 RESID 20 (S): HA 4.370 4.370 4.450 -0.080 RESID 20 (S): C 174.660 174.660 173.860 0.800 RESID 20 (S): CA 57.400 57.400 58.255 -0.855 RESID 20 (S): CB 63.370 63.370 62.503 0.867 RESID 20 (S): H 7.040 7.040 8.101 -1.061 RESID 21 (D): N 123.480 123.480 123.875 -0.395 RESID 21 (D): HA 4.695 4.695 4.338 0.357 RESID 21 (D): C 176.360 176.360 176.316 0.044 RESID 21 (D): CA 55.700 55.700 56.735 -1.035 RESID 21 (D): CB 40.800 40.800 41.465 -0.665 RESID 21 (D): H 8.030 8.030 7.642 0.388 RESID 22 (T): N 108.800 108.800 114.514 -5.714 RESID 22 (T): HA 4.920 4.920 4.737 0.183 RESID 22 (T): C 176.750 176.750 175.938 0.812 RESID 22 (T): CA 59.690 59.690 61.045 -1.355 RESID 22 (T): CB 71.200 71.200 70.777 0.423 RESID 22 (T): H 7.900 7.900 8.076 -0.176 RESID 23 (I): N 121.190 121.190 122.858 -1.668 RESID 23 (I): HA 3.657 3.657 3.747 -0.090 RESID 23 (I): C 179.040 179.040 177.989 1.051 RESID 23 (I): CA 62.260 62.260 62.971 -0.711 RESID 23 (I): CB 34.350 34.350 36.146 -1.796 RESID 23 (I): H 8.560 8.560 8.853 -0.293 RESID 24 (E): N 120.830 120.830 120.786 0.044 RESID 24 (E): HA 3.917 3.917 3.952 -0.035 RESID 24 (E): C 178.640 178.640 178.443 0.197 RESID 24 (E): CA 60.220 60.220 59.720 0.500 RESID 24 (E): CB 28.280 28.280 29.553 -1.273 RESID 24 (E): H 9.760 9.760 8.475 1.285 RESID 25 (N): N 120.570 120.570 118.163 2.407 RESID 25 (N): HA 4.525 4.525 4.448 0.077 RESID 25 (N): C 178.380 178.380 177.897 0.483 RESID 25 (N): CA 56.060 56.060 55.542 0.518 RESID 25 (N): CB 38.450 38.450 38.647 -0.197 RESID 25 (N): H 7.920 7.920 7.793 0.127 RESID 26 (V): N 121.710 121.710 121.397 0.313 RESID 26 (V): HA 3.397 3.397 3.478 -0.081 RESID 26 (V): C 177.950 177.950 177.247 0.703 RESID 26 (V): CA 67.660 67.660 66.906 0.754 RESID 26 (V): CB 30.840 30.840 31.615 -0.775 RESID 26 (V): H 8.070 8.070 8.363 -0.293 RESID 27 (K): N 118.860 118.860 117.694 1.166 RESID 27 (K): HA 4.580 4.580 4.233 0.347 RESID 27 (K): C 180.550 180.550 178.745 1.805 RESID 27 (K): CA 59.250 59.250 58.898 0.352 RESID 27 (K): CB 33.730 33.730 31.872 1.857 RESID 27 (K): H 8.560 8.560 7.928 0.632 RESID 28 (A): N 123.440 123.440 122.616 0.824 RESID 28 (A): HA 4.160 4.160 4.130 0.030 RESID 28 (A): C 180.300 180.300 178.781 1.519 RESID 28 (A): CA 55.370 55.370 54.908 0.462 RESID 28 (A): CB 17.710 17.710 18.481 -0.771 RESID 28 (A): H 8.060 8.060 7.814 0.246 RESID 29 (K): N 119.940 119.940 119.757 0.183 RESID 29 (K): HA 4.207 4.207 4.000 0.207 RESID 29 (K): C 180.320 180.320 179.401 0.919 RESID 29 (K): CA 59.650 59.650 59.325 0.325 RESID 29 (K): CB 33.290 33.290 32.205 1.085 RESID 29 (K): H 7.850 7.850 7.586 0.264 RESID 30 (I): N 121.080 121.080 119.608 1.472 RESID 30 (I): HA 3.507 3.507 3.650 -0.143 RESID 30 (I): C 178.310 178.310 177.257 1.053 RESID 30 (I): CA 66.150 66.150 65.149 1.001 RESID 30 (I): CB 36.800 36.800 37.419 -0.619 RESID 30 (I): H 8.280 8.280 7.735 0.545 RESID 31 (Q): N 123.490 123.490 120.783 2.707 RESID 31 (Q): HA 3.829 3.829 4.033 -0.204 RESID 31 (Q): C 178.890 178.890 178.470 0.420 RESID 31 (Q): CA 60.000 60.000 58.984 1.016 RESID 31 (Q): CB 27.720 27.720 28.116 -0.397 RESID 31 (Q): H 8.580 8.580 7.635 0.945 RESID 32 (D): N 119.360 119.360 118.642 0.718 RESID 32 (D): HA 4.354 4.354 4.345 0.009 RESID 32 (D): C 177.250 177.250 177.326 -0.076 RESID 32 (D): CA 57.190 57.190 57.077 0.113 RESID 32 (D): CB 40.580 40.580 40.747 -0.167 RESID 32 (D): H 8.010 8.010 8.566 -0.556 RESID 33 (K): N 115.130 115.130 117.504 -2.374 RESID 33 (K): HA 4.337 4.337 4.324 0.013 RESID 33 (K): C 177.870 177.870 178.245 -0.375 RESID 33 (K): CA 58.050 58.050 57.675 0.375 RESID 33 (K): CB 34.170 34.170 33.425 0.745 RESID 33 (K): H 7.430 7.430 7.673 -0.243 RESID 34 (E): N 113.870 113.870 116.024 -2.154 RESID 34 (E): HA 4.625 4.625 4.434 0.191 RESID 34 (E): C 177.840 177.840 177.442 0.398 RESID 34 (E): CA 55.170 55.170 56.400 -1.230 RESID 34 (E): CB 32.660 32.660 30.815 1.845 RESID 34 (E): H 8.740 8.740 8.226 0.514 RESID 35 (G): N 108.650 108.650 109.563 -0.913 RESID 35 (G): C 173.960 173.960 174.439 -0.479 RESID 35 (G): CA 46.080 46.080 45.870 0.210 RESID 35 (G): H 8.530 8.530 7.981 0.549 RESID 36 (I): N 119.880 119.880 118.901 0.979 RESID 36 (I): HA 4.445 4.445 4.466 -0.021 RESID 36 (I): C 173.590 173.590 174.230 -0.640 RESID 36 (I): CA 57.750 57.750 57.886 -0.136 RESID 36 (I): CB 40.580 40.580 38.234 2.346 RESID 36 (I): H 6.150 6.150 7.639 -1.489 RESID 37 (P): HA 4.634 4.634 4.741 -0.107 RESID 37 (P): C 176.940 176.940 176.106 0.834 RESID 37 (P): CA 61.660 61.660 61.125 0.535 RESID 37 (P): CB 31.850 31.850 30.979 0.871 RESID 38 (P): HA 4.117 4.117 4.150 -0.033 RESID 38 (P): C 178.320 178.320 178.819 -0.499 RESID 38 (P): CA 66.260 66.260 65.819 0.441 RESID 38 (P): CB 32.890 32.890 31.799 1.091 RESID 39 (D): N 113.380 113.380 115.139 -1.759 RESID 39 (D): HA 4.430 4.430 4.363 0.067 RESID 39 (D): C 177.090 177.090 177.299 -0.209 RESID 39 (D): CA 55.640 55.640 56.430 -0.790 RESID 39 (D): CB 39.540 39.540 40.352 -0.812 RESID 39 (D): H 8.550 8.550 8.590 -0.040 RESID 40 (Q): N 116.780 116.780 115.432 1.348 RESID 40 (Q): HA 4.464 4.464 4.390 0.074 RESID 40 (Q): C 175.380 175.380 175.923 -0.543 RESID 40 (Q): CA 55.640 55.640 55.929 -0.289 RESID 40 (Q): CB 30.140 30.140 29.721 0.419 RESID 40 (Q): H 7.820 7.820 7.606 0.214 RESID 41 (Q): N 117.720 117.720 119.925 -2.205 RESID 41 (Q): HA 4.244 4.244 4.244 0.000 RESID 41 (Q): C 176.300 176.300 175.228 1.072 RESID 41 (Q): CA 56.470 56.470 56.767 -0.298 RESID 41 (Q): CB 31.650 31.650 28.963 2.687 RESID 41 (Q): H 7.480 7.480 7.479 0.001 RESID 42 (R): N 122.680 122.680 122.819 -0.139 RESID 42 (R): HA 4.500 4.500 4.658 -0.158 RESID 42 (R): C 174.050 174.050 174.934 -0.884 RESID 42 (R): CA 55.050 55.050 54.820 0.230 RESID 42 (R): CB 31.750 31.750 33.627 -1.877 RESID 42 (R): H 8.530 8.530 8.562 -0.032 RESID 43 (L): N 124.040 124.040 123.085 0.955 RESID 43 (L): C 175.290 175.290 175.456 -0.166 RESID 43 (L): CA 52.980 52.980 54.154 -1.174 RESID 43 (L): CB 45.790 45.790 44.351 1.439 RESID 43 (L): H 8.820 8.820 8.772 0.048 RESID 44 (I): N 121.920 121.920 120.311 1.609 RESID 44 (I): HA 4.992 4.992 4.813 0.179 RESID 44 (I): C 176.060 176.060 174.346 1.714 RESID 44 (I): CA 58.980 58.980 59.299 -0.319 RESID 44 (I): CB 41.420 41.420 41.499 -0.079 RESID 44 (I): H 9.030 9.030 8.752 0.278 RESID 45 (F): N 125.390 125.390 126.939 -1.549 RESID 45 (F): HA 5.045 5.045 4.966 0.079 RESID 45 (F): C 174.470 174.470 174.553 -0.083 RESID 45 (F): CA 57.020 57.020 56.257 0.763 RESID 45 (F): CB 43.760 43.760 43.014 0.745 RESID 45 (F): H 8.830 8.830 8.442 0.388 RESID 46 (A): N 132.200 132.200 128.323 3.877 RESID 46 (A): HA 3.690 3.690 3.697 -0.007 RESID 46 (A): C 177.290 177.290 177.852 -0.562 RESID 46 (A): CA 52.540 52.540 52.910 -0.370 RESID 46 (A): CB 16.570 16.570 16.663 -0.093 RESID 46 (A): H 8.810 8.810 8.758 0.052 RESID 47 (G): N 102.340 102.340 103.527 -1.187 RESID 47 (G): C 173.810 173.810 174.448 -0.638 RESID 47 (G): CA 45.350 45.350 44.862 0.488 RESID 47 (G): H 8.130 8.130 8.307 -0.177 RESID 48 (K): N 121.570 121.570 122.724 -1.154 RESID 48 (K): HA 4.622 4.622 4.571 0.051 RESID 48 (K): C 174.700 174.700 175.344 -0.644 RESID 48 (K): CA 54.550 54.550 55.259 -0.709 RESID 48 (K): CB 34.530 34.530 33.942 0.588 RESID 48 (K): H 7.980 7.980 7.975 0.005 RESID 49 (Q): N 122.410 122.410 125.075 -2.665 RESID 49 (Q): HA 4.560 4.560 4.496 0.064 RESID 49 (Q): C 175.670 175.670 174.969 0.701 RESID 49 (Q): CA 55.740 55.740 55.804 -0.064 RESID 49 (Q): CB 29.000 29.000 29.611 -0.611 RESID 49 (Q): H 8.600 8.600 8.657 -0.057 RESID 50 (L): N 125.520 125.520 125.791 -0.271 RESID 50 (L): HA 4.090 4.090 3.097 0.993 RESID 50 (L): C 176.660 176.660 175.864 0.796 RESID 50 (L): CA 54.240 54.240 53.945 0.295 RESID 50 (L): CB 41.570 41.570 41.682 -0.112 RESID 50 (L): H 8.530 8.530 7.879 0.651 RESID 51 (E): N 122.940 122.940 123.139 -0.199 RESID 51 (E): HA 4.488 4.488 4.541 -0.053 RESID 51 (E): C 175.870 175.870 176.395 -0.525 RESID 51 (E): CA 55.960 55.960 54.902 1.058 RESID 51 (E): CB 31.570 31.570 32.246 -0.676 RESID 51 (E): H 8.400 8.400 8.142 0.258 RESID 52 (D): N 120.030 120.030 125.659 -5.629 RESID 52 (D): HA 4.359 4.359 4.398 -0.039 RESID 52 (D): C 177.330 177.330 177.422 -0.092 RESID 52 (D): CA 56.960 56.960 56.857 0.103 RESID 52 (D): CB 40.850 40.850 40.742 0.108 RESID 52 (D): H 8.160 8.160 8.783 -0.623 RESID 53 (G): N 106.660 106.660 105.893 0.767 RESID 53 (G): C 174.870 174.870 174.699 0.171 RESID 53 (G): CA 45.170 45.170 44.972 0.198 RESID 53 (G): H 9.390 9.390 8.427 0.963 RESID 54 (R): N 119.050 119.050 121.195 -2.145 RESID 54 (R): HA 4.695 4.695 4.393 0.302 RESID 54 (R): C 175.350 175.350 175.545 -0.195 RESID 54 (R): CA 54.390 54.390 55.755 -1.365 RESID 54 (R): CB 32.650 32.650 31.167 1.483 RESID 54 (R): H 7.460 7.460 7.795 -0.335 RESID 55 (T): N 108.400 108.400 111.797 -3.397 RESID 55 (T): HA 5.240 5.240 4.812 0.428 RESID 55 (T): C 176.560 176.560 176.672 -0.112 RESID 55 (T): CA 59.690 59.690 60.263 -0.573 RESID 55 (T): CB 72.260 72.260 70.876 1.384 RESID 55 (T): H 8.730 8.730 8.733 -0.003 RESID 56 (L): N 117.920 117.920 124.426 -6.506 RESID 56 (L): HA 4.060 4.060 3.864 0.196 RESID 56 (L): C 180.810 180.810 178.465 2.345 RESID 56 (L): CA 58.710 58.710 58.610 0.100 RESID 56 (L): CB 40.370 40.370 41.235 -0.865 RESID 56 (L): H 8.140 8.140 8.358 -0.218 RESID 57 (S): N 113.330 113.330 114.147 -0.817 RESID 57 (S): HA 4.370 4.370 4.133 0.237 RESID 57 (S): C 178.310 178.310 176.550 1.760 RESID 57 (S): CA 61.080 61.080 61.702 -0.622 RESID 57 (S): CB 62.530 62.530 62.512 0.018 RESID 57 (S): H 8.470 8.470 8.386 0.084 RESID 58 (D): N 124.190 124.190 122.492 1.698 RESID 58 (D): HA 4.296 4.296 4.489 -0.193 RESID 58 (D): C 177.400 177.400 177.532 -0.132 RESID 58 (D): CA 57.180 57.180 57.048 0.132 RESID 58 (D): CB 40.100 40.100 40.766 -0.666 RESID 58 (D): H 7.930 7.930 8.339 -0.409 RESID 59 (Y): N 115.510 115.510 116.501 -0.991 RESID 59 (Y): HA 4.670 4.670 4.498 0.172 RESID 59 (Y): C 174.700 174.700 175.131 -0.431 RESID 59 (Y): CA 58.250 58.250 58.391 -0.141 RESID 59 (Y): CB 40.070 40.070 37.828 2.241 RESID 59 (Y): H 7.250 7.250 7.363 -0.113 RESID 60 (N): N 115.900 115.900 117.659 -1.759 RESID 60 (N): HA 4.355 4.355 4.364 -0.009 RESID 60 (N): C 174.340 174.340 174.472 -0.132 RESID 60 (N): CA 54.120 54.120 54.281 -0.161 RESID 60 (N): CB 37.410 37.410 37.500 -0.090 RESID 60 (N): H 8.150 8.150 7.519 0.631 RESID 61 (I): N 118.600 118.600 120.488 -1.888 RESID 61 (I): HA 3.393 3.393 3.733 -0.340 RESID 61 (I): C 174.610 174.610 175.007 -0.397 RESID 61 (I): CA 62.420 62.420 61.032 1.388 RESID 61 (I): CB 36.740 36.740 37.160 -0.420 RESID 61 (I): H 7.250 7.250 8.287 -1.037 RESID 62 (Q): N 124.740 124.740 126.868 -2.128 RESID 62 (Q): HA 4.506 4.506 4.612 -0.106 RESID 62 (Q): C 175.970 175.970 175.412 0.558 RESID 62 (Q): CA 53.660 53.660 53.747 -0.087 RESID 62 (Q): CB 31.650 31.650 29.800 1.850 RESID 62 (Q): H 7.610 7.610 8.214 -0.604 RESID 63 (K): N 120.300 120.300 120.055 0.245 RESID 63 (K): HA 4.001 4.001 3.900 0.101 RESID 63 (K): C 175.810 175.810 177.229 -1.419 RESID 63 (K): CA 57.790 57.790 57.917 -0.127 RESID 63 (K): CB 32.650 32.650 31.632 1.018 RESID 63 (K): H 8.490 8.490 8.462 0.028 RESID 64 (E): N 113.950 113.950 119.747 -5.797 RESID 64 (E): HA 3.465 3.465 3.950 -0.485 RESID 64 (E): C 175.250 175.250 175.487 -0.237 RESID 64 (E): CA 57.890 57.890 57.706 0.184 RESID 64 (E): CB 25.900 25.900 28.827 -2.927 RESID 64 (E): H 9.280 9.280 9.051 0.229 RESID 65 (S): N 114.730 114.730 115.177 -0.447 RESID 65 (S): HA 4.640 4.640 4.668 -0.028 RESID 65 (S): C 172.160 172.160 174.137 -1.977 RESID 65 (S): CA 60.890 60.890 59.973 0.917 RESID 65 (S): CB 64.910 64.910 63.987 0.923 RESID 65 (S): H 7.670 7.670 7.594 0.076 RESID 66 (T): N 117.110 117.110 122.592 -5.482 RESID 66 (T): HA 5.270 5.270 4.800 0.470 RESID 66 (T): C 173.950 173.950 173.877 0.073 RESID 66 (T): CA 62.340 62.340 62.701 -0.361 RESID 66 (T): CB 70.080 70.080 70.017 0.063 RESID 66 (T): H 8.730 8.730 8.617 0.113 RESID 67 (L): N 127.110 127.110 126.345 0.765 RESID 67 (L): HA 5.060 5.060 5.174 -0.114 RESID 67 (L): C 175.770 175.770 175.063 0.707 RESID 67 (L): CA 53.900 53.900 54.040 -0.140 RESID 67 (L): CB 44.260 44.260 46.158 -1.898 RESID 67 (L): H 9.410 9.410 8.449 0.961 RESID 68 (H): N 118.380 118.380 123.014 -4.634 RESID 68 (H): HA 5.240 5.240 4.863 0.377 RESID 68 (H): C 173.150 173.150 174.579 -1.429 RESID 68 (H): CA 55.000 55.000 54.158 0.842 RESID 68 (H): CB 30.530 30.530 30.228 0.302 RESID 68 (H): H 9.230 9.230 8.860 0.370 RESID 69 (L): N 124.460 124.460 129.726 -5.266 RESID 69 (L): HA 5.190 5.190 4.692 0.498 RESID 69 (L): C 175.270 175.270 175.333 -0.063 RESID 69 (L): CA 53.890 53.890 56.094 -2.204 RESID 69 (L): CB 44.380 44.380 42.603 1.776 RESID 69 (L): H 8.340 8.340 7.849 0.491 RESID 70 (V): N 126.940 126.940 125.574 1.366 RESID 70 (V): HA 4.350 4.350 4.386 -0.036 RESID 70 (V): C 174.000 174.000 173.902 0.098 RESID 70 (V): CA 60.800 60.800 59.698 1.102 RESID 70 (V): CB 34.910 34.910 36.174 -1.264 RESID 70 (V): H 9.200 9.200 8.908 0.292 RESID 71 (L): N 123.130 123.130 127.151 -4.021 RESID 71 (L): HA 5.060 5.060 4.472 0.588 RESID 71 (L): C 177.830 177.830 176.230 1.600 RESID 71 (L): CA 53.940 53.940 54.526 -0.586 RESID 71 (L): CB 42.850 42.850 43.174 -0.324 RESID 71 (L): H 8.120 8.120 8.646 -0.526 RESID 72 (R): N 123.490 123.490 124.278 -0.788 RESID 72 (R): HA 4.301 4.301 4.307 -0.006 RESID 72 (R): C 175.350 175.350 174.987 0.363 RESID 72 (R): CA 55.610 55.610 55.998 -0.388 RESID 72 (R): CB 31.350 31.350 31.265 0.085 RESID 72 (R): H 8.580 8.580 8.107 0.473 N HA C CA CB H RESID 3 (I): -0.311 -0.468 -1.057 0.070 0.194 0.636 RESID 4 (F): -1.530 0.534 -0.155 -0.911 -0.656 0.356 RESID 5 (V): 0.070 -0.162 -0.738 -0.005 -0.230 0.859 RESID 6 (K): -2.192 0.751 0.801 -0.556 3.465 -0.294 RESID 7 (T): -3.900 0.728 0.910 -0.700 1.048 0.699 RESID 8 (L): 0.696 0.285 0.517 -0.147 0.932 0.187 RESID 9 (T): -1.335 0.116 -0.910 -0.526 0.337 -0.117 RESID 10 (G): -2.325 ----- 0.426 0.031 ----- -0.627 RESID 11 (K): -0.241 0.216 0.631 -1.080 0.501 -0.343 RESID 12 (T): 1.566 -0.142 0.095 1.202 0.213 0.247 RESID 13 (I): 1.428 -0.207 0.127 0.595 1.502 1.126 RESID 14 (T): -1.664 0.467 -0.332 -0.226 0.184 0.466 RESID 15 (L): -2.298 0.066 -0.881 -0.746 2.533 0.734 RESID 16 (E): -0.825 0.560 0.148 -1.024 -1.005 -0.471 RESID 17 (V): -1.535 -0.343 -0.986 -0.446 0.654 0.755 RESID 18 (E): -1.779 0.136 0.013 0.007 -0.823 -0.629 RESID 19 (P): ----- -0.176 -1.866 0.282 -0.028 ----- RESID 20 (S): -8.227 -0.080 0.800 -0.855 0.867 -1.061 RESID 21 (D): -0.395 0.357 0.044 -1.035 -0.665 0.388 RESID 22 (T): -5.714 0.183 0.812 -1.355 0.423 -0.176 RESID 23 (I): -1.668 -0.090 1.051 -0.711 -1.796 -0.293 RESID 24 (E): 0.044 -0.035 0.197 0.500 -1.273 1.285 RESID 25 (N): 2.407 0.077 0.483 0.518 -0.197 0.127 RESID 26 (V): 0.313 -0.081 0.703 0.754 -0.775 -0.293 RESID 27 (K): 1.166 0.347 1.805 0.352 1.857 0.632 RESID 28 (A): 0.824 0.030 1.519 0.462 -0.771 0.246 RESID 29 (K): 0.183 0.207 0.919 0.325 1.085 0.264 RESID 30 (I): 1.472 -0.143 1.053 1.001 -0.619 0.545 RESID 31 (Q): 2.707 -0.204 0.420 1.016 -0.397 0.945 RESID 32 (D): 0.718 0.009 -0.076 0.113 -0.167 -0.556 RESID 33 (K): -2.374 0.013 -0.375 0.375 0.745 -0.243 RESID 34 (E): -2.154 0.191 0.398 -1.230 1.845 0.514 RESID 35 (G): -0.913 ----- -0.479 0.210 ----- 0.549 RESID 36 (I): 0.979 -0.021 -0.640 -0.136 2.346 -1.489 RESID 37 (P): ----- -0.107 0.834 0.535 0.871 ----- RESID 38 (P): ----- -0.033 -0.499 0.441 1.091 ----- RESID 39 (D): -1.759 0.067 -0.209 -0.790 -0.812 -0.040 RESID 40 (Q): 1.348 0.074 -0.543 -0.289 0.419 0.214 RESID 41 (Q): -2.205 0.000 1.072 -0.298 2.687 0.001 RESID 42 (R): -0.139 -0.158 -0.884 0.230 -1.877 -0.032 RESID 43 (L): 0.955 ----- -0.166 -1.174 1.439 0.048 RESID 44 (I): 1.609 0.179 1.714 -0.319 -0.079 0.278 RESID 45 (F): -1.549 0.079 -0.083 0.763 0.745 0.388 RESID 46 (A): 3.877 -0.007 -0.562 -0.370 -0.093 0.052 RESID 47 (G): -1.187 ----- -0.638 0.488 ----- -0.177 RESID 48 (K): -1.154 0.051 -0.644 -0.709 0.588 0.005 RESID 49 (Q): -2.665 0.064 0.701 -0.064 -0.611 -0.057 RESID 50 (L): -0.271 0.993 0.796 0.295 -0.112 0.651 RESID 51 (E): -0.199 -0.053 -0.525 1.058 -0.676 0.258 RESID 52 (D): -5.629 -0.039 -0.092 0.103 0.108 -0.623 RESID 53 (G): 0.767 ----- 0.171 0.198 ----- 0.963 RESID 54 (R): -2.145 0.302 -0.195 -1.365 1.483 -0.335 RESID 55 (T): -3.397 0.428 -0.112 -0.573 1.384 -0.003 RESID 56 (L): -6.506 0.196 2.345 0.100 -0.865 -0.218 RESID 57 (S): -0.817 0.237 1.760 -0.622 0.018 0.084 RESID 58 (D): 1.698 -0.193 -0.132 0.132 -0.666 -0.409 RESID 59 (Y): -0.991 0.172 -0.431 -0.141 2.241 -0.113 RESID 60 (N): -1.759 -0.009 -0.132 -0.161 -0.090 0.631 RESID 61 (I): -1.888 -0.340 -0.397 1.388 -0.420 -1.037 RESID 62 (Q): -2.128 -0.106 0.558 -0.087 1.850 -0.604 RESID 63 (K): 0.245 0.101 -1.419 -0.127 1.018 0.028 RESID 64 (E): -5.797 -0.485 -0.237 0.184 -2.927 0.229 RESID 65 (S): -0.447 -0.028 -1.977 0.917 0.923 0.076 RESID 66 (T): -5.482 0.470 0.073 -0.361 0.063 0.113 RESID 67 (L): 0.765 -0.114 0.707 -0.140 -1.898 0.961 RESID 68 (H): -4.634 0.377 -1.429 0.842 0.302 0.370 RESID 69 (L): -5.266 0.498 -0.063 -2.204 1.776 0.491 RESID 70 (V): 1.366 -0.036 0.098 1.102 -1.264 0.292 RESID 71 (L): -4.021 0.588 1.600 -0.586 -0.324 -0.526 RESID 72 (R): -0.788 -0.006 0.363 -0.388 0.085 0.473 DATA CS_STAT_INFO N RMS: 2.607 ppm Count: 68 Average Difference: 1.121 +/- 2.371 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 74 Average Difference: -0.125 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 71 Average Difference: -0.110 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 0.704 ppm Count: 71 Average Difference: 0.093 +/- 0.703 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 67 Average Difference: -0.287 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 68 Average Difference: -0.114 +/- 0.536 ppm ############################################################################ For conformer 95: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.346 3.874 RESID 2 (Q): HA 5.249 5.249 5.144 0.105 RESID 2 (Q): C 175.920 175.920 174.591 1.329 RESID 2 (Q): CA 55.080 55.080 54.184 0.896 RESID 2 (Q): CB 30.760 30.760 31.953 -1.193 RESID 2 (Q): H 8.900 8.900 8.132 0.768 RESID 3 (I): N 115.340 115.340 117.158 -1.818 RESID 3 (I): HA 4.213 4.213 4.174 0.039 RESID 3 (I): C 172.450 172.450 173.572 -1.122 RESID 3 (I): CA 59.570 59.570 59.484 0.086 RESID 3 (I): CB 42.210 42.210 40.765 1.445 RESID 3 (I): H 8.320 8.320 7.734 0.586 RESID 4 (F): N 118.110 118.110 121.822 -3.712 RESID 4 (F): HA 5.630 5.630 5.204 0.426 RESID 4 (F): C 175.320 175.320 175.145 0.175 RESID 4 (F): CA 55.210 55.210 55.637 -0.427 RESID 4 (F): CB 41.480 41.480 40.372 1.108 RESID 4 (F): H 8.610 8.610 8.006 0.604 RESID 5 (V): N 121.000 121.000 119.000 2.000 RESID 5 (V): HA 4.725 4.725 5.104 -0.379 RESID 5 (V): C 174.870 174.870 174.393 0.477 RESID 5 (V): CA 60.620 60.620 60.027 0.593 RESID 5 (V): CB 34.230 34.230 33.629 0.601 RESID 5 (V): H 9.300 9.300 8.192 1.108 RESID 6 (K): N 127.520 127.520 127.899 -0.379 RESID 6 (K): HA 5.367 5.367 5.144 0.223 RESID 6 (K): C 177.140 177.140 176.721 0.419 RESID 6 (K): CA 54.520 54.520 54.268 0.252 RESID 6 (K): CB 35.050 35.050 36.331 -1.281 RESID 6 (K): H 8.820 8.820 9.180 -0.360 RESID 7 (T): N 115.400 115.400 116.879 -1.479 RESID 7 (T): HA 4.970 4.970 4.709 0.261 RESID 7 (T): C 176.910 176.910 176.184 0.726 RESID 7 (T): CA 60.470 60.470 61.331 -0.861 RESID 7 (T): CB 70.630 70.630 70.425 0.205 RESID 7 (T): H 8.730 8.730 8.583 0.147 RESID 8 (L): N 121.330 121.330 120.900 0.430 RESID 8 (L): HA 4.310 4.310 4.029 0.281 RESID 8 (L): C 178.800 178.800 177.706 1.094 RESID 8 (L): CA 57.580 57.580 57.808 -0.228 RESID 8 (L): CB 41.970 41.970 41.777 0.193 RESID 8 (L): H 9.100 9.100 8.877 0.223 RESID 9 (T): N 105.590 105.590 106.498 -0.908 RESID 9 (T): HA 4.428 4.428 4.265 0.163 RESID 9 (T): C 175.520 175.520 175.395 0.125 RESID 9 (T): CA 61.400 61.400 62.346 -0.945 RESID 9 (T): CB 69.140 69.140 68.126 1.014 RESID 9 (T): H 7.630 7.630 7.760 -0.130 RESID 10 (G): N 108.890 108.890 110.718 -1.828 RESID 10 (G): C 174.070 174.070 173.970 0.100 RESID 10 (G): CA 45.460 45.460 45.054 0.406 RESID 10 (G): H 7.810 7.810 7.612 0.198 RESID 11 (K): N 121.600 121.600 122.388 -0.788 RESID 11 (K): HA 4.361 4.361 4.305 0.056 RESID 11 (K): C 175.940 175.940 175.464 0.476 RESID 11 (K): CA 56.280 56.280 56.760 -0.480 RESID 11 (K): CB 33.200 33.200 33.497 -0.297 RESID 11 (K): H 7.280 7.280 7.850 -0.570 RESID 12 (T): N 120.440 120.440 118.395 2.045 RESID 12 (T): HA 5.046 5.046 5.023 0.023 RESID 12 (T): C 174.320 174.320 173.911 0.409 RESID 12 (T): CA 62.390 62.390 60.758 1.633 RESID 12 (T): CB 69.910 69.910 71.058 -1.148 RESID 12 (T): H 8.650 8.650 8.154 0.496 RESID 13 (I): N 127.110 127.110 121.018 6.092 RESID 13 (I): HA 4.544 4.544 4.631 -0.087 RESID 13 (I): C 175.220 175.220 174.568 0.652 RESID 13 (I): CA 59.980 59.980 58.585 1.395 RESID 13 (I): CB 40.950 40.950 40.161 0.789 RESID 13 (I): H 9.450 9.450 8.697 0.753 RESID 14 (T): N 121.520 121.520 116.843 4.677 RESID 14 (T): HA 4.964 4.964 4.802 0.162 RESID 14 (T): C 173.790 173.790 174.161 -0.371 RESID 14 (T): CA 61.940 61.940 62.035 -0.095 RESID 14 (T): CB 69.650 69.650 69.928 -0.278 RESID 14 (T): H 8.710 8.710 8.222 0.488 RESID 15 (L): N 124.800 124.800 126.828 -2.028 RESID 15 (L): HA 4.780 4.780 4.695 0.085 RESID 15 (L): C 174.670 174.670 175.506 -0.836 RESID 15 (L): CA 52.830 52.830 53.889 -1.059 RESID 15 (L): CB 47.070 47.070 43.834 3.236 RESID 15 (L): H 8.710 8.710 8.420 0.290 RESID 16 (E): N 122.160 122.160 122.065 0.095 RESID 16 (E): HA 4.917 4.917 4.964 -0.047 RESID 16 (E): C 175.860 175.860 176.277 -0.417 RESID 16 (E): CA 54.820 54.820 55.730 -0.909 RESID 16 (E): CB 29.450 29.450 31.040 -1.590 RESID 16 (E): H 8.140 8.140 8.593 -0.453 RESID 17 (V): N 117.210 117.210 119.905 -2.695 RESID 17 (V): HA 4.714 4.714 4.691 0.023 RESID 17 (V): C 174.160 174.160 174.831 -0.671 RESID 17 (V): CA 58.430 58.430 59.390 -0.960 RESID 17 (V): CB 36.400 36.400 34.990 1.410 RESID 17 (V): H 8.900 8.900 7.973 0.927 RESID 18 (E): N 118.990 118.990 120.526 -1.536 RESID 18 (E): HA 5.079 5.079 4.977 0.102 RESID 18 (E): C 176.160 176.160 175.371 0.789 RESID 18 (E): CA 52.720 52.720 52.045 0.675 RESID 18 (E): CB 30.310 30.310 32.083 -1.773 RESID 18 (E): H 8.640 8.640 8.416 0.224 RESID 19 (P): HA 4.141 4.141 4.347 -0.206 RESID 19 (P): C 175.310 175.310 177.705 -2.395 RESID 19 (P): CA 65.470 65.470 65.022 0.448 RESID 19 (P): CB 31.950 31.950 32.056 -0.106 RESID 20 (S): N 103.400 103.400 111.641 -8.241 RESID 20 (S): HA 4.370 4.370 4.349 0.021 RESID 20 (S): C 174.660 174.660 174.340 0.320 RESID 20 (S): CA 57.400 57.400 58.371 -0.971 RESID 20 (S): CB 63.370 63.370 63.020 0.349 RESID 20 (S): H 7.040 7.040 8.004 -0.964 RESID 21 (D): N 123.480 123.480 123.567 -0.087 RESID 21 (D): HA 4.695 4.695 4.686 0.009 RESID 21 (D): C 176.360 176.360 175.920 0.440 RESID 21 (D): CA 55.700 55.700 55.236 0.464 RESID 21 (D): CB 40.800 40.800 41.286 -0.486 RESID 21 (D): H 8.030 8.030 7.909 0.121 RESID 22 (T): N 108.800 108.800 114.602 -5.802 RESID 22 (T): HA 4.920 4.920 4.515 0.405 RESID 22 (T): C 176.750 176.750 176.390 0.360 RESID 22 (T): CA 59.690 59.690 61.920 -2.230 RESID 22 (T): CB 71.200 71.200 70.052 1.148 RESID 22 (T): H 7.900 7.900 8.144 -0.244 RESID 23 (I): N 121.190 121.190 124.034 -2.844 RESID 23 (I): HA 3.657 3.657 3.674 -0.017 RESID 23 (I): C 179.040 179.040 177.517 1.523 RESID 23 (I): CA 62.260 62.260 62.427 -0.167 RESID 23 (I): CB 34.350 34.350 35.894 -1.544 RESID 23 (I): H 8.560 8.560 9.255 -0.695 RESID 24 (E): N 120.830 120.830 119.873 0.957 RESID 24 (E): HA 3.917 3.917 3.914 0.003 RESID 24 (E): C 178.640 178.640 178.763 -0.123 RESID 24 (E): CA 60.220 60.220 59.568 0.652 RESID 24 (E): CB 28.280 28.280 29.465 -1.185 RESID 24 (E): H 9.760 9.760 8.224 1.536 RESID 25 (N): N 120.570 120.570 117.614 2.956 RESID 25 (N): HA 4.525 4.525 4.509 0.016 RESID 25 (N): C 178.380 178.380 177.726 0.654 RESID 25 (N): CA 56.060 56.060 56.003 0.057 RESID 25 (N): CB 38.450 38.450 38.468 -0.017 RESID 25 (N): H 7.920 7.920 7.955 -0.035 RESID 26 (V): N 121.710 121.710 119.643 2.067 RESID 26 (V): HA 3.397 3.397 3.445 -0.048 RESID 26 (V): C 177.950 177.950 177.861 0.089 RESID 26 (V): CA 67.660 67.660 66.517 1.143 RESID 26 (V): CB 30.840 30.840 31.238 -0.398 RESID 26 (V): H 8.070 8.070 7.580 0.490 RESID 27 (K): N 118.860 118.860 119.681 -0.821 RESID 27 (K): HA 4.580 4.580 4.120 0.460 RESID 27 (K): C 180.550 180.550 179.397 1.153 RESID 27 (K): CA 59.250 59.250 59.541 -0.291 RESID 27 (K): CB 33.730 33.730 32.124 1.606 RESID 27 (K): H 8.560 8.560 7.696 0.864 RESID 28 (A): N 123.440 123.440 120.595 2.845 RESID 28 (A): HA 4.160 4.160 4.046 0.114 RESID 28 (A): C 180.300 180.300 179.233 1.067 RESID 28 (A): CA 55.370 55.370 55.040 0.330 RESID 28 (A): CB 17.710 17.710 18.369 -0.659 RESID 28 (A): H 8.060 8.060 8.077 -0.017 RESID 29 (K): N 119.940 119.940 119.953 -0.013 RESID 29 (K): HA 4.207 4.207 4.235 -0.028 RESID 29 (K): C 180.320 180.320 179.082 1.238 RESID 29 (K): CA 59.650 59.650 59.359 0.291 RESID 29 (K): CB 33.290 33.290 32.108 1.182 RESID 29 (K): H 7.850 7.850 7.621 0.229 RESID 30 (I): N 121.080 121.080 119.433 1.647 RESID 30 (I): HA 3.507 3.507 3.526 -0.019 RESID 30 (I): C 178.310 178.310 177.810 0.500 RESID 30 (I): CA 66.150 66.150 64.718 1.432 RESID 30 (I): CB 36.800 36.800 37.518 -0.718 RESID 30 (I): H 8.280 8.280 8.012 0.268 RESID 31 (Q): N 123.490 123.490 119.643 3.847 RESID 31 (Q): HA 3.829 3.829 3.970 -0.141 RESID 31 (Q): C 178.890 178.890 178.308 0.582 RESID 31 (Q): CA 60.000 60.000 58.625 1.375 RESID 31 (Q): CB 27.720 27.720 28.043 -0.323 RESID 31 (Q): H 8.580 8.580 8.047 0.533 RESID 32 (D): N 119.360 119.360 119.541 -0.181 RESID 32 (D): HA 4.354 4.354 4.434 -0.080 RESID 32 (D): C 177.250 177.250 178.216 -0.966 RESID 32 (D): CA 57.190 57.190 56.689 0.501 RESID 32 (D): CB 40.580 40.580 40.472 0.108 RESID 32 (D): H 8.010 8.010 8.353 -0.343 RESID 33 (K): N 115.130 115.130 118.076 -2.946 RESID 33 (K): HA 4.337 4.337 4.261 0.076 RESID 33 (K): C 177.870 177.870 177.941 -0.071 RESID 33 (K): CA 58.050 58.050 58.484 -0.434 RESID 33 (K): CB 34.170 34.170 33.543 0.627 RESID 33 (K): H 7.430 7.430 7.505 -0.075 RESID 34 (E): N 113.870 113.870 114.667 -0.797 RESID 34 (E): HA 4.625 4.625 4.486 0.139 RESID 34 (E): C 177.840 177.840 177.342 0.498 RESID 34 (E): CA 55.170 55.170 56.012 -0.842 RESID 34 (E): CB 32.660 32.660 31.688 0.972 RESID 34 (E): H 8.740 8.740 7.893 0.847 RESID 35 (G): N 108.650 108.650 109.300 -0.650 RESID 35 (G): C 173.960 173.960 174.119 -0.159 RESID 35 (G): CA 46.080 46.080 45.564 0.516 RESID 35 (G): H 8.530 8.530 8.186 0.344 RESID 36 (I): N 119.880 119.880 120.898 -1.018 RESID 36 (I): HA 4.445 4.445 4.322 0.123 RESID 36 (I): C 173.590 173.590 173.919 -0.329 RESID 36 (I): CA 57.750 57.750 57.709 0.041 RESID 36 (I): CB 40.580 40.580 38.874 1.706 RESID 36 (I): H 6.150 6.150 7.602 -1.452 RESID 37 (P): HA 4.634 4.634 4.990 -0.356 RESID 37 (P): C 176.940 176.940 176.391 0.549 RESID 37 (P): CA 61.660 61.660 61.438 0.222 RESID 37 (P): CB 31.850 31.850 31.169 0.680 RESID 38 (P): HA 4.117 4.117 4.025 0.092 RESID 38 (P): C 178.320 178.320 178.340 -0.020 RESID 38 (P): CA 66.260 66.260 66.206 0.054 RESID 38 (P): CB 32.890 32.890 31.711 1.179 RESID 39 (D): N 113.380 113.380 116.746 -3.366 RESID 39 (D): HA 4.430 4.430 4.265 0.165 RESID 39 (D): C 177.090 177.090 177.501 -0.411 RESID 39 (D): CA 55.640 55.640 56.714 -1.074 RESID 39 (D): CB 39.540 39.540 40.312 -0.772 RESID 39 (D): H 8.550 8.550 8.744 -0.194 RESID 40 (Q): N 116.780 116.780 116.376 0.404 RESID 40 (Q): HA 4.464 4.464 4.112 0.352 RESID 40 (Q): C 175.380 175.380 175.763 -0.383 RESID 40 (Q): CA 55.640 55.640 57.146 -1.506 RESID 40 (Q): CB 30.140 30.140 29.234 0.906 RESID 40 (Q): H 7.820 7.820 7.592 0.228 RESID 41 (Q): N 117.720 117.720 118.001 -0.281 RESID 41 (Q): HA 4.244 4.244 4.598 -0.354 RESID 41 (Q): C 176.300 176.300 174.594 1.706 RESID 41 (Q): CA 56.470 56.470 55.110 1.360 RESID 41 (Q): CB 31.650 31.650 29.900 1.750 RESID 41 (Q): H 7.480 7.480 7.304 0.176 RESID 42 (R): N 122.680 122.680 123.535 -0.855 RESID 42 (R): HA 4.500 4.500 4.532 -0.032 RESID 42 (R): C 174.050 174.050 174.939 -0.889 RESID 42 (R): CA 55.050 55.050 55.141 -0.091 RESID 42 (R): CB 31.750 31.750 32.438 -0.688 RESID 42 (R): H 8.530 8.530 8.339 0.191 RESID 43 (L): N 124.040 124.040 123.896 0.144 RESID 43 (L): C 175.290 175.290 175.342 -0.052 RESID 43 (L): CA 52.980 52.980 53.733 -0.753 RESID 43 (L): CB 45.790 45.790 43.272 2.518 RESID 43 (L): H 8.820 8.820 8.797 0.023 RESID 44 (I): N 121.920 121.920 118.797 3.123 RESID 44 (I): HA 4.992 4.992 5.321 -0.329 RESID 44 (I): C 176.060 176.060 174.244 1.816 RESID 44 (I): CA 58.980 58.980 59.138 -0.158 RESID 44 (I): CB 41.420 41.420 42.101 -0.681 RESID 44 (I): H 9.030 9.030 7.847 1.183 RESID 45 (F): N 125.390 125.390 126.500 -1.110 RESID 45 (F): HA 5.045 5.045 5.106 -0.061 RESID 45 (F): C 174.470 174.470 174.553 -0.083 RESID 45 (F): CA 57.020 57.020 57.525 -0.505 RESID 45 (F): CB 43.760 43.760 42.745 1.015 RESID 45 (F): H 8.830 8.830 8.223 0.607 RESID 46 (A): N 132.200 132.200 129.286 2.914 RESID 46 (A): HA 3.690 3.690 3.716 -0.026 RESID 46 (A): C 177.290 177.290 177.229 0.061 RESID 46 (A): CA 52.540 52.540 52.773 -0.233 RESID 46 (A): CB 16.570 16.570 16.605 -0.035 RESID 46 (A): H 8.810 8.810 8.625 0.185 RESID 47 (G): N 102.340 102.340 104.387 -2.047 RESID 47 (G): C 173.810 173.810 174.321 -0.511 RESID 47 (G): CA 45.350 45.350 45.349 0.001 RESID 47 (G): H 8.130 8.130 8.486 -0.356 RESID 48 (K): N 121.570 121.570 120.956 0.614 RESID 48 (K): HA 4.622 4.622 4.618 0.004 RESID 48 (K): C 174.700 174.700 175.859 -1.159 RESID 48 (K): CA 54.550 54.550 54.986 -0.436 RESID 48 (K): CB 34.530 34.530 34.182 0.348 RESID 48 (K): H 7.980 7.980 7.940 0.040 RESID 49 (Q): N 122.410 122.410 123.735 -1.325 RESID 49 (Q): HA 4.560 4.560 4.681 -0.121 RESID 49 (Q): C 175.670 175.670 175.401 0.269 RESID 49 (Q): CA 55.740 55.740 55.702 0.038 RESID 49 (Q): CB 29.000 29.000 29.697 -0.697 RESID 49 (Q): H 8.600 8.600 8.528 0.072 RESID 50 (L): N 125.520 125.520 128.618 -3.098 RESID 50 (L): HA 4.090 4.090 4.071 0.019 RESID 50 (L): C 176.660 176.660 175.489 1.171 RESID 50 (L): CA 54.240 54.240 53.845 0.395 RESID 50 (L): CB 41.570 41.570 42.318 -0.748 RESID 50 (L): H 8.530 8.530 8.100 0.430 RESID 51 (E): N 122.940 122.940 123.359 -0.419 RESID 51 (E): HA 4.488 4.488 4.651 -0.163 RESID 51 (E): C 175.870 175.870 176.396 -0.526 RESID 51 (E): CA 55.960 55.960 54.984 0.976 RESID 51 (E): CB 31.570 31.570 32.879 -1.309 RESID 51 (E): H 8.400 8.400 8.702 -0.302 RESID 52 (D): N 120.030 120.030 123.753 -3.723 RESID 52 (D): HA 4.359 4.359 4.411 -0.052 RESID 52 (D): C 177.330 177.330 178.255 -0.925 RESID 52 (D): CA 56.960 56.960 58.098 -1.138 RESID 52 (D): CB 40.850 40.850 40.833 0.017 RESID 52 (D): H 8.160 8.160 8.810 -0.650 RESID 53 (G): N 106.660 106.660 104.478 2.182 RESID 53 (G): C 174.870 174.870 174.803 0.067 RESID 53 (G): CA 45.170 45.170 44.965 0.205 RESID 53 (G): H 9.390 9.390 8.290 1.100 RESID 54 (R): N 119.050 119.050 120.640 -1.590 RESID 54 (R): HA 4.695 4.695 4.554 0.141 RESID 54 (R): C 175.350 175.350 175.799 -0.449 RESID 54 (R): CA 54.390 54.390 55.441 -1.051 RESID 54 (R): CB 32.650 32.650 32.324 0.326 RESID 54 (R): H 7.460 7.460 7.659 -0.199 RESID 55 (T): N 108.400 108.400 111.805 -3.405 RESID 55 (T): HA 5.240 5.240 5.022 0.218 RESID 55 (T): C 176.560 176.560 176.546 0.014 RESID 55 (T): CA 59.690 59.690 60.180 -0.490 RESID 55 (T): CB 72.260 72.260 71.272 0.988 RESID 55 (T): H 8.730 8.730 8.332 0.397 RESID 56 (L): N 117.920 117.920 123.326 -5.406 RESID 56 (L): HA 4.060 4.060 3.968 0.092 RESID 56 (L): C 180.810 180.810 178.947 1.863 RESID 56 (L): CA 58.710 58.710 58.608 0.102 RESID 56 (L): CB 40.370 40.370 41.621 -1.251 RESID 56 (L): H 8.140 8.140 8.449 -0.309 RESID 57 (S): N 113.330 113.330 113.924 -0.594 RESID 57 (S): HA 4.370 4.370 4.137 0.233 RESID 57 (S): C 178.310 178.310 176.792 1.518 RESID 57 (S): CA 61.080 61.080 62.029 -0.949 RESID 57 (S): CB 62.530 62.530 62.697 -0.167 RESID 57 (S): H 8.470 8.470 7.950 0.520 RESID 58 (D): N 124.190 124.190 121.249 2.941 RESID 58 (D): HA 4.296 4.296 4.376 -0.080 RESID 58 (D): C 177.400 177.400 176.848 0.552 RESID 58 (D): CA 57.180 57.180 56.283 0.897 RESID 58 (D): CB 40.100 40.100 40.396 -0.296 RESID 58 (D): H 7.930 7.930 7.912 0.018 RESID 59 (Y): N 115.510 115.510 116.251 -0.741 RESID 59 (Y): HA 4.670 4.670 4.555 0.115 RESID 59 (Y): C 174.700 174.700 175.681 -0.981 RESID 59 (Y): CA 58.250 58.250 57.559 0.691 RESID 59 (Y): CB 40.070 40.070 37.971 2.099 RESID 59 (Y): H 7.250 7.250 7.267 -0.017 RESID 60 (N): N 115.900 115.900 117.401 -1.501 RESID 60 (N): HA 4.355 4.355 4.426 -0.071 RESID 60 (N): C 174.340 174.340 174.258 0.082 RESID 60 (N): CA 54.120 54.120 54.465 -0.345 RESID 60 (N): CB 37.410 37.410 37.612 -0.202 RESID 60 (N): H 8.150 8.150 7.933 0.217 RESID 61 (I): N 118.600 118.600 119.725 -1.125 RESID 61 (I): HA 3.393 3.393 4.025 -0.632 RESID 61 (I): C 174.610 174.610 174.665 -0.055 RESID 61 (I): CA 62.420 62.420 61.525 0.895 RESID 61 (I): CB 36.740 36.740 37.916 -1.176 RESID 61 (I): H 7.250 7.250 8.001 -0.751 RESID 62 (Q): N 124.740 124.740 127.265 -2.525 RESID 62 (Q): HA 4.506 4.506 4.659 -0.153 RESID 62 (Q): C 175.970 175.970 174.912 1.058 RESID 62 (Q): CA 53.660 53.660 53.547 0.113 RESID 62 (Q): CB 31.650 31.650 31.063 0.587 RESID 62 (Q): H 7.610 7.610 7.920 -0.310 RESID 63 (K): N 120.300 120.300 118.377 1.923 RESID 63 (K): HA 4.001 4.001 3.950 0.051 RESID 63 (K): C 175.810 175.810 176.959 -1.149 RESID 63 (K): CA 57.790 57.790 58.002 -0.212 RESID 63 (K): CB 32.650 32.650 31.675 0.975 RESID 63 (K): H 8.490 8.490 8.490 -0.000 RESID 64 (E): N 113.950 113.950 118.870 -4.920 RESID 64 (E): HA 3.465 3.465 3.435 0.030 RESID 64 (E): C 175.250 175.250 175.504 -0.254 RESID 64 (E): CA 57.890 57.890 57.753 0.137 RESID 64 (E): CB 25.900 25.900 28.727 -2.826 RESID 64 (E): H 9.280 9.280 8.499 0.781 RESID 65 (S): N 114.730 114.730 115.158 -0.428 RESID 65 (S): HA 4.640 4.640 4.565 0.075 RESID 65 (S): C 172.160 172.160 174.276 -2.116 RESID 65 (S): CA 60.890 60.890 58.030 2.860 RESID 65 (S): CB 64.910 64.910 63.442 1.468 RESID 65 (S): H 7.670 7.670 7.330 0.340 RESID 66 (T): N 117.110 117.110 120.794 -3.684 RESID 66 (T): HA 5.270 5.270 4.584 0.686 RESID 66 (T): C 173.950 173.950 174.050 -0.100 RESID 66 (T): CA 62.340 62.340 62.518 -0.178 RESID 66 (T): CB 70.080 70.080 69.535 0.545 RESID 66 (T): H 8.730 8.730 8.266 0.464 RESID 67 (L): N 127.110 127.110 125.604 1.506 RESID 67 (L): HA 5.060 5.060 4.666 0.394 RESID 67 (L): C 175.770 175.770 176.345 -0.575 RESID 67 (L): CA 53.900 53.900 53.773 0.127 RESID 67 (L): CB 44.260 44.260 43.437 0.823 RESID 67 (L): H 9.410 9.410 7.838 1.572 RESID 68 (H): N 118.380 118.380 121.027 -2.647 RESID 68 (H): HA 5.240 5.240 4.844 0.396 RESID 68 (H): C 173.150 173.150 175.415 -2.265 RESID 68 (H): CA 55.000 55.000 54.581 0.419 RESID 68 (H): CB 30.530 30.530 28.366 2.164 RESID 68 (H): H 9.230 9.230 8.522 0.708 RESID 69 (L): N 124.460 124.460 124.418 0.042 RESID 69 (L): HA 5.190 5.190 4.177 1.013 RESID 69 (L): C 175.270 175.270 175.098 0.172 RESID 69 (L): CA 53.890 53.890 56.331 -2.441 RESID 69 (L): CB 44.380 44.380 42.156 2.224 RESID 69 (L): H 8.340 8.340 8.094 0.246 RESID 70 (V): N 126.940 126.940 126.718 0.222 RESID 70 (V): HA 4.350 4.350 4.435 -0.085 RESID 70 (V): C 174.000 174.000 174.739 -0.739 RESID 70 (V): CA 60.800 60.800 60.905 -0.105 RESID 70 (V): CB 34.910 34.910 34.528 0.382 RESID 70 (V): H 9.200 9.200 8.843 0.357 RESID 71 (L): N 123.130 123.130 126.282 -3.152 RESID 71 (L): HA 5.060 5.060 5.142 -0.082 RESID 71 (L): C 177.830 177.830 176.964 0.866 RESID 71 (L): CA 53.940 53.940 54.179 -0.239 RESID 71 (L): CB 42.850 42.850 43.301 -0.452 RESID 71 (L): H 8.120 8.120 8.561 -0.441 RESID 72 (R): N 123.490 123.490 123.103 0.387 RESID 72 (R): HA 4.301 4.301 5.023 -0.722 RESID 72 (R): C 175.350 175.350 175.082 0.268 RESID 72 (R): CA 55.610 55.610 54.407 1.203 RESID 72 (R): CB 31.350 31.350 32.477 -1.127 RESID 72 (R): H 8.580 8.580 8.281 0.299 N HA C CA CB H RESID 3 (I): -1.818 0.039 -1.122 0.086 1.445 0.586 RESID 4 (F): -3.712 0.426 0.175 -0.427 1.108 0.604 RESID 5 (V): 2.000 -0.379 0.477 0.593 0.601 1.108 RESID 6 (K): -0.379 0.223 0.419 0.252 -1.281 -0.360 RESID 7 (T): -1.479 0.261 0.726 -0.861 0.205 0.147 RESID 8 (L): 0.430 0.281 1.094 -0.228 0.193 0.223 RESID 9 (T): -0.908 0.163 0.125 -0.945 1.014 -0.130 RESID 10 (G): -1.828 ----- 0.100 0.406 ----- 0.198 RESID 11 (K): -0.788 0.056 0.476 -0.480 -0.297 -0.570 RESID 12 (T): 2.045 0.023 0.409 1.633 -1.148 0.496 RESID 13 (I): 6.092 -0.087 0.652 1.395 0.789 0.753 RESID 14 (T): 4.677 0.162 -0.371 -0.095 -0.278 0.488 RESID 15 (L): -2.028 0.085 -0.836 -1.059 3.236 0.290 RESID 16 (E): 0.095 -0.047 -0.417 -0.909 -1.590 -0.453 RESID 17 (V): -2.695 0.023 -0.671 -0.960 1.410 0.927 RESID 18 (E): -1.536 0.102 0.789 0.675 -1.773 0.224 RESID 19 (P): ----- -0.206 -2.395 0.448 -0.106 ----- RESID 20 (S): -8.241 0.021 0.320 -0.971 0.349 -0.964 RESID 21 (D): -0.087 0.009 0.440 0.464 -0.486 0.121 RESID 22 (T): -5.802 0.405 0.360 -2.230 1.148 -0.244 RESID 23 (I): -2.844 -0.017 1.523 -0.167 -1.544 -0.695 RESID 24 (E): 0.957 0.003 -0.123 0.652 -1.185 1.536 RESID 25 (N): 2.956 0.016 0.654 0.057 -0.017 -0.035 RESID 26 (V): 2.067 -0.048 0.089 1.143 -0.398 0.490 RESID 27 (K): -0.821 0.460 1.153 -0.291 1.606 0.864 RESID 28 (A): 2.845 0.114 1.067 0.330 -0.659 -0.017 RESID 29 (K): -0.013 -0.028 1.238 0.291 1.182 0.229 RESID 30 (I): 1.647 -0.019 0.500 1.432 -0.718 0.268 RESID 31 (Q): 3.847 -0.141 0.582 1.375 -0.323 0.533 RESID 32 (D): -0.181 -0.080 -0.966 0.501 0.108 -0.343 RESID 33 (K): -2.946 0.076 -0.071 -0.434 0.627 -0.075 RESID 34 (E): -0.797 0.139 0.498 -0.842 0.972 0.847 RESID 35 (G): -0.650 ----- -0.159 0.516 ----- 0.344 RESID 36 (I): -1.018 0.123 -0.329 0.041 1.706 -1.452 RESID 37 (P): ----- -0.356 0.549 0.222 0.680 ----- RESID 38 (P): ----- 0.092 -0.020 0.054 1.179 ----- RESID 39 (D): -3.366 0.165 -0.411 -1.074 -0.772 -0.194 RESID 40 (Q): 0.404 0.352 -0.383 -1.506 0.906 0.228 RESID 41 (Q): -0.281 -0.354 1.706 1.360 1.750 0.176 RESID 42 (R): -0.855 -0.032 -0.889 -0.091 -0.688 0.191 RESID 43 (L): 0.144 ----- -0.052 -0.753 2.518 0.023 RESID 44 (I): 3.123 -0.329 1.816 -0.158 -0.681 1.183 RESID 45 (F): -1.110 -0.061 -0.083 -0.505 1.015 0.607 RESID 46 (A): 2.914 -0.026 0.061 -0.233 -0.035 0.185 RESID 47 (G): -2.047 ----- -0.511 0.001 ----- -0.356 RESID 48 (K): 0.614 0.004 -1.159 -0.436 0.348 0.040 RESID 49 (Q): -1.325 -0.121 0.269 0.038 -0.697 0.072 RESID 50 (L): -3.098 0.019 1.171 0.395 -0.748 0.430 RESID 51 (E): -0.419 -0.163 -0.526 0.976 -1.309 -0.302 RESID 52 (D): -3.723 -0.052 -0.925 -1.138 0.017 -0.650 RESID 53 (G): 2.182 ----- 0.067 0.205 ----- 1.100 RESID 54 (R): -1.590 0.141 -0.449 -1.051 0.326 -0.199 RESID 55 (T): -3.405 0.218 0.014 -0.490 0.988 0.397 RESID 56 (L): -5.406 0.092 1.863 0.102 -1.251 -0.309 RESID 57 (S): -0.594 0.233 1.518 -0.949 -0.167 0.520 RESID 58 (D): 2.941 -0.080 0.552 0.897 -0.296 0.018 RESID 59 (Y): -0.741 0.115 -0.981 0.691 2.099 -0.017 RESID 60 (N): -1.501 -0.071 0.082 -0.345 -0.202 0.217 RESID 61 (I): -1.125 -0.632 -0.055 0.895 -1.176 -0.751 RESID 62 (Q): -2.525 -0.153 1.058 0.113 0.587 -0.310 RESID 63 (K): 1.923 0.051 -1.149 -0.212 0.975 -0.000 RESID 64 (E): -4.920 0.030 -0.254 0.137 -2.826 0.781 RESID 65 (S): -0.428 0.075 -2.116 2.860 1.468 0.340 RESID 66 (T): -3.684 0.686 -0.100 -0.178 0.545 0.464 RESID 67 (L): 1.506 0.394 -0.575 0.127 0.823 1.572 RESID 68 (H): -2.647 0.396 -2.265 0.419 2.164 0.708 RESID 69 (L): 0.042 1.013 0.172 -2.441 2.224 0.246 RESID 70 (V): 0.222 -0.085 -0.739 -0.105 0.382 0.357 RESID 71 (L): -3.152 -0.082 0.866 -0.239 -0.452 -0.441 RESID 72 (R): 0.387 -0.722 0.268 1.203 -1.127 0.299 DATA CS_STAT_INFO N RMS: 2.633 ppm Count: 68 Average Difference: 0.567 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 74 Average Difference: -0.071 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.887 ppm Count: 71 Average Difference: -0.086 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 0.876 ppm Count: 71 Average Difference: -0.015 +/- 0.882 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 67 Average Difference: -0.198 +/- 1.169 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 68 Average Difference: -0.196 +/- 0.556 ppm ############################################################################ For conformer 96: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.771 3.449 RESID 2 (Q): HA 5.249 5.249 5.323 -0.074 RESID 2 (Q): C 175.920 175.920 174.762 1.158 RESID 2 (Q): CA 55.080 55.080 54.686 0.394 RESID 2 (Q): CB 30.760 30.760 31.618 -0.858 RESID 2 (Q): H 8.900 8.900 8.413 0.487 RESID 3 (I): N 115.340 115.340 117.915 -2.575 RESID 3 (I): HA 4.213 4.213 4.098 0.115 RESID 3 (I): C 172.450 172.450 173.016 -0.566 RESID 3 (I): CA 59.570 59.570 59.485 0.085 RESID 3 (I): CB 42.210 42.210 41.314 0.896 RESID 3 (I): H 8.320 8.320 7.926 0.394 RESID 4 (F): N 118.110 118.110 116.784 1.326 RESID 4 (F): HA 5.630 5.630 5.451 0.179 RESID 4 (F): C 175.320 175.320 174.515 0.805 RESID 4 (F): CA 55.210 55.210 55.486 -0.276 RESID 4 (F): CB 41.480 41.480 41.889 -0.409 RESID 4 (F): H 8.610 8.610 7.964 0.646 RESID 5 (V): N 121.000 121.000 121.012 -0.012 RESID 5 (V): HA 4.725 4.725 4.936 -0.211 RESID 5 (V): C 174.870 174.870 175.098 -0.228 RESID 5 (V): CA 60.620 60.620 61.543 -0.923 RESID 5 (V): CB 34.230 34.230 34.253 -0.023 RESID 5 (V): H 9.300 9.300 8.568 0.732 RESID 6 (K): N 127.520 127.520 127.518 0.002 RESID 6 (K): HA 5.367 5.367 5.213 0.154 RESID 6 (K): C 177.140 177.140 176.790 0.350 RESID 6 (K): CA 54.520 54.520 54.588 -0.068 RESID 6 (K): CB 35.050 35.050 33.697 1.353 RESID 6 (K): H 8.820 8.820 9.220 -0.400 RESID 7 (T): N 115.400 115.400 114.982 0.418 RESID 7 (T): HA 4.970 4.970 4.360 0.610 RESID 7 (T): C 176.910 176.910 176.112 0.798 RESID 7 (T): CA 60.470 60.470 61.064 -0.594 RESID 7 (T): CB 70.630 70.630 70.508 0.122 RESID 7 (T): H 8.730 8.730 8.818 -0.088 RESID 8 (L): N 121.330 121.330 121.918 -0.588 RESID 8 (L): HA 4.310 4.310 4.193 0.117 RESID 8 (L): C 178.800 178.800 177.956 0.844 RESID 8 (L): CA 57.580 57.580 57.526 0.054 RESID 8 (L): CB 41.970 41.970 42.020 -0.050 RESID 8 (L): H 9.100 9.100 8.854 0.246 RESID 9 (T): N 105.590 105.590 106.517 -0.927 RESID 9 (T): HA 4.428 4.428 4.282 0.146 RESID 9 (T): C 175.520 175.520 175.533 -0.013 RESID 9 (T): CA 61.400 61.400 61.740 -0.340 RESID 9 (T): CB 69.140 69.140 68.957 0.183 RESID 9 (T): H 7.630 7.630 7.737 -0.107 RESID 10 (G): N 108.890 108.890 110.292 -1.402 RESID 10 (G): C 174.070 174.070 174.242 -0.172 RESID 10 (G): CA 45.460 45.460 45.273 0.187 RESID 10 (G): H 7.810 7.810 7.523 0.287 RESID 11 (K): N 121.600 121.600 119.663 1.937 RESID 11 (K): HA 4.361 4.361 4.829 -0.468 RESID 11 (K): C 175.940 175.940 175.112 0.828 RESID 11 (K): CA 56.280 56.280 53.905 2.375 RESID 11 (K): CB 33.200 33.200 35.055 -1.855 RESID 11 (K): H 7.280 7.280 8.012 -0.732 RESID 12 (T): N 120.440 120.440 117.433 3.007 RESID 12 (T): HA 5.046 5.046 5.245 -0.199 RESID 12 (T): C 174.320 174.320 173.884 0.436 RESID 12 (T): CA 62.390 62.390 61.312 1.078 RESID 12 (T): CB 69.910 69.910 70.152 -0.242 RESID 12 (T): H 8.650 8.650 8.412 0.238 RESID 13 (I): N 127.110 127.110 123.211 3.899 RESID 13 (I): HA 4.544 4.544 4.829 -0.285 RESID 13 (I): C 175.220 175.220 173.977 1.243 RESID 13 (I): CA 59.980 59.980 59.185 0.795 RESID 13 (I): CB 40.950 40.950 41.825 -0.875 RESID 13 (I): H 9.450 9.450 8.669 0.781 RESID 14 (T): N 121.520 121.520 120.667 0.853 RESID 14 (T): HA 4.964 4.964 5.060 -0.096 RESID 14 (T): C 173.790 173.790 173.078 0.712 RESID 14 (T): CA 61.940 61.940 61.686 0.254 RESID 14 (T): CB 69.650 69.650 70.529 -0.880 RESID 14 (T): H 8.710 8.710 8.361 0.349 RESID 15 (L): N 124.800 124.800 127.592 -2.792 RESID 15 (L): HA 4.780 4.780 4.781 -0.001 RESID 15 (L): C 174.670 174.670 175.202 -0.532 RESID 15 (L): CA 52.830 52.830 53.237 -0.407 RESID 15 (L): CB 47.070 47.070 43.407 3.663 RESID 15 (L): H 8.710 8.710 8.502 0.208 RESID 16 (E): N 122.160 122.160 125.032 -2.872 RESID 16 (E): HA 4.917 4.917 5.002 -0.085 RESID 16 (E): C 175.860 175.860 176.017 -0.157 RESID 16 (E): CA 54.820 54.820 55.975 -1.155 RESID 16 (E): CB 29.450 29.450 30.455 -1.005 RESID 16 (E): H 8.140 8.140 8.818 -0.678 RESID 17 (V): N 117.210 117.210 119.752 -2.542 RESID 17 (V): HA 4.714 4.714 4.770 -0.056 RESID 17 (V): C 174.160 174.160 174.195 -0.035 RESID 17 (V): CA 58.430 58.430 58.881 -0.451 RESID 17 (V): CB 36.400 36.400 35.759 0.641 RESID 17 (V): H 8.900 8.900 8.490 0.410 RESID 18 (E): N 118.990 118.990 117.872 1.118 RESID 18 (E): HA 5.079 5.079 4.741 0.338 RESID 18 (E): C 176.160 176.160 174.545 1.615 RESID 18 (E): CA 52.720 52.720 53.373 -0.653 RESID 18 (E): CB 30.310 30.310 31.006 -0.696 RESID 18 (E): H 8.640 8.640 7.872 0.768 RESID 19 (P): HA 4.141 4.141 4.302 -0.161 RESID 19 (P): C 175.310 175.310 177.551 -2.241 RESID 19 (P): CA 65.470 65.470 65.342 0.128 RESID 19 (P): CB 31.950 31.950 31.804 0.146 RESID 20 (S): N 103.400 103.400 110.361 -6.961 RESID 20 (S): HA 4.370 4.370 4.370 0.000 RESID 20 (S): C 174.660 174.660 174.253 0.407 RESID 20 (S): CA 57.400 57.400 58.958 -1.558 RESID 20 (S): CB 63.370 63.370 63.215 0.155 RESID 20 (S): H 7.040 7.040 7.988 -0.948 RESID 21 (D): N 123.480 123.480 123.211 0.269 RESID 21 (D): HA 4.695 4.695 4.538 0.157 RESID 21 (D): C 176.360 176.360 175.307 1.053 RESID 21 (D): CA 55.700 55.700 55.283 0.417 RESID 21 (D): CB 40.800 40.800 42.077 -1.277 RESID 21 (D): H 8.030 8.030 7.871 0.159 RESID 22 (T): N 108.800 108.800 113.727 -4.927 RESID 22 (T): HA 4.920 4.920 4.709 0.211 RESID 22 (T): C 176.750 176.750 175.549 1.201 RESID 22 (T): CA 59.690 59.690 60.705 -1.015 RESID 22 (T): CB 71.200 71.200 71.159 0.040 RESID 22 (T): H 7.900 7.900 7.995 -0.095 RESID 23 (I): N 121.190 121.190 121.777 -0.587 RESID 23 (I): HA 3.657 3.657 3.788 -0.131 RESID 23 (I): C 179.040 179.040 177.760 1.280 RESID 23 (I): CA 62.260 62.260 63.052 -0.792 RESID 23 (I): CB 34.350 34.350 36.736 -2.386 RESID 23 (I): H 8.560 8.560 8.646 -0.086 RESID 24 (E): N 120.830 120.830 120.597 0.233 RESID 24 (E): HA 3.917 3.917 3.866 0.051 RESID 24 (E): C 178.640 178.640 178.812 -0.172 RESID 24 (E): CA 60.220 60.220 60.391 -0.171 RESID 24 (E): CB 28.280 28.280 29.345 -1.065 RESID 24 (E): H 9.760 9.760 8.573 1.187 RESID 25 (N): N 120.570 120.570 117.364 3.206 RESID 25 (N): HA 4.525 4.525 4.498 0.027 RESID 25 (N): C 178.380 178.380 178.097 0.283 RESID 25 (N): CA 56.060 56.060 56.111 -0.050 RESID 25 (N): CB 38.450 38.450 38.119 0.331 RESID 25 (N): H 7.920 7.920 8.535 -0.615 RESID 26 (V): N 121.710 121.710 120.772 0.938 RESID 26 (V): HA 3.397 3.397 3.551 -0.154 RESID 26 (V): C 177.950 177.950 177.567 0.383 RESID 26 (V): CA 67.660 67.660 66.718 0.942 RESID 26 (V): CB 30.840 30.840 31.760 -0.920 RESID 26 (V): H 8.070 8.070 7.854 0.216 RESID 27 (K): N 118.860 118.860 119.949 -1.089 RESID 27 (K): HA 4.580 4.580 4.239 0.341 RESID 27 (K): C 180.550 180.550 179.173 1.377 RESID 27 (K): CA 59.250 59.250 59.586 -0.336 RESID 27 (K): CB 33.730 33.730 32.222 1.508 RESID 27 (K): H 8.560 8.560 7.846 0.714 RESID 28 (A): N 123.440 123.440 122.146 1.294 RESID 28 (A): HA 4.160 4.160 3.901 0.259 RESID 28 (A): C 180.300 180.300 179.104 1.196 RESID 28 (A): CA 55.370 55.370 55.483 -0.114 RESID 28 (A): CB 17.710 17.710 18.266 -0.556 RESID 28 (A): H 8.060 8.060 8.058 0.002 RESID 29 (K): N 119.940 119.940 118.771 1.169 RESID 29 (K): HA 4.207 4.207 3.918 0.289 RESID 29 (K): C 180.320 180.320 179.368 0.952 RESID 29 (K): CA 59.650 59.650 59.315 0.335 RESID 29 (K): CB 33.290 33.290 32.117 1.173 RESID 29 (K): H 7.850 7.850 7.442 0.408 RESID 30 (I): N 121.080 121.080 119.406 1.674 RESID 30 (I): HA 3.507 3.507 3.656 -0.149 RESID 30 (I): C 178.310 178.310 177.468 0.842 RESID 30 (I): CA 66.150 66.150 64.832 1.318 RESID 30 (I): CB 36.800 36.800 37.284 -0.484 RESID 30 (I): H 8.280 8.280 8.194 0.086 RESID 31 (Q): N 123.490 123.490 119.768 3.722 RESID 31 (Q): HA 3.829 3.829 3.946 -0.117 RESID 31 (Q): C 178.890 178.890 178.281 0.609 RESID 31 (Q): CA 60.000 60.000 59.263 0.737 RESID 31 (Q): CB 27.720 27.720 28.423 -0.703 RESID 31 (Q): H 8.580 8.580 8.185 0.395 RESID 32 (D): N 119.360 119.360 119.100 0.260 RESID 32 (D): HA 4.354 4.354 4.367 -0.013 RESID 32 (D): C 177.250 177.250 177.696 -0.446 RESID 32 (D): CA 57.190 57.190 56.856 0.334 RESID 32 (D): CB 40.580 40.580 40.870 -0.290 RESID 32 (D): H 8.010 8.010 8.053 -0.043 RESID 33 (K): N 115.130 115.130 116.434 -1.304 RESID 33 (K): HA 4.337 4.337 4.414 -0.077 RESID 33 (K): C 177.870 177.870 177.682 0.188 RESID 33 (K): CA 58.050 58.050 57.153 0.897 RESID 33 (K): CB 34.170 34.170 34.737 -0.567 RESID 33 (K): H 7.430 7.430 7.449 -0.019 RESID 34 (E): N 113.870 113.870 117.187 -3.317 RESID 34 (E): HA 4.625 4.625 4.499 0.126 RESID 34 (E): C 177.840 177.840 176.234 1.606 RESID 34 (E): CA 55.170 55.170 55.531 -0.361 RESID 34 (E): CB 32.660 32.660 31.082 1.578 RESID 34 (E): H 8.740 8.740 7.843 0.897 RESID 35 (G): N 108.650 108.650 109.037 -0.387 RESID 35 (G): C 173.960 173.960 174.613 -0.653 RESID 35 (G): CA 46.080 46.080 46.004 0.076 RESID 35 (G): H 8.530 8.530 7.790 0.740 RESID 36 (I): N 119.880 119.880 120.455 -0.575 RESID 36 (I): HA 4.445 4.445 4.375 0.070 RESID 36 (I): C 173.590 173.590 173.684 -0.094 RESID 36 (I): CA 57.750 57.750 57.757 -0.007 RESID 36 (I): CB 40.580 40.580 38.398 2.182 RESID 36 (I): H 6.150 6.150 7.579 -1.429 RESID 37 (P): HA 4.634 4.634 4.857 -0.223 RESID 37 (P): C 176.940 176.940 176.119 0.821 RESID 37 (P): CA 61.660 61.660 60.770 0.890 RESID 37 (P): CB 31.850 31.850 31.404 0.446 RESID 38 (P): HA 4.117 4.117 4.099 0.018 RESID 38 (P): C 178.320 178.320 178.558 -0.238 RESID 38 (P): CA 66.260 66.260 65.930 0.331 RESID 38 (P): CB 32.890 32.890 31.911 0.979 RESID 39 (D): N 113.380 113.380 116.463 -3.083 RESID 39 (D): HA 4.430 4.430 4.283 0.147 RESID 39 (D): C 177.090 177.090 178.144 -1.054 RESID 39 (D): CA 55.640 55.640 57.193 -1.553 RESID 39 (D): CB 39.540 39.540 40.599 -1.059 RESID 39 (D): H 8.550 8.550 8.677 -0.127 RESID 40 (Q): N 116.780 116.780 116.457 0.323 RESID 40 (Q): HA 4.464 4.464 4.251 0.213 RESID 40 (Q): C 175.380 175.380 176.265 -0.885 RESID 40 (Q): CA 55.640 55.640 56.905 -1.265 RESID 40 (Q): CB 30.140 30.140 29.572 0.568 RESID 40 (Q): H 7.820 7.820 8.287 -0.467 RESID 41 (Q): N 117.720 117.720 118.521 -0.801 RESID 41 (Q): HA 4.244 4.244 4.727 -0.483 RESID 41 (Q): C 176.300 176.300 175.328 0.972 RESID 41 (Q): CA 56.470 56.470 55.842 0.628 RESID 41 (Q): CB 31.650 31.650 30.557 1.093 RESID 41 (Q): H 7.480 7.480 7.420 0.060 RESID 42 (R): N 122.680 122.680 122.267 0.413 RESID 42 (R): HA 4.500 4.500 4.697 -0.197 RESID 42 (R): C 174.050 174.050 174.215 -0.165 RESID 42 (R): CA 55.050 55.050 55.183 -0.133 RESID 42 (R): CB 31.750 31.750 33.412 -1.662 RESID 42 (R): H 8.530 8.530 8.093 0.437 RESID 43 (L): N 124.040 124.040 124.533 -0.493 RESID 43 (L): C 175.290 175.290 175.926 -0.636 RESID 43 (L): CA 52.980 52.980 53.599 -0.619 RESID 43 (L): CB 45.790 45.790 44.649 1.141 RESID 43 (L): H 8.820 8.820 8.590 0.230 RESID 44 (I): N 121.920 121.920 120.903 1.017 RESID 44 (I): HA 4.992 4.992 4.995 -0.003 RESID 44 (I): C 176.060 176.060 174.367 1.693 RESID 44 (I): CA 58.980 58.980 60.465 -1.485 RESID 44 (I): CB 41.420 41.420 41.473 -0.053 RESID 44 (I): H 9.030 9.030 8.146 0.884 RESID 45 (F): N 125.390 125.390 127.282 -1.892 RESID 45 (F): HA 5.045 5.045 4.937 0.108 RESID 45 (F): C 174.470 174.470 174.264 0.206 RESID 45 (F): CA 57.020 57.020 57.495 -0.475 RESID 45 (F): CB 43.760 43.760 43.319 0.441 RESID 45 (F): H 8.830 8.830 9.060 -0.230 RESID 46 (A): N 132.200 132.200 129.364 2.836 RESID 46 (A): HA 3.690 3.690 3.629 0.061 RESID 46 (A): C 177.290 177.290 177.934 -0.644 RESID 46 (A): CA 52.540 52.540 52.441 0.099 RESID 46 (A): CB 16.570 16.570 16.595 -0.024 RESID 46 (A): H 8.810 8.810 8.409 0.401 RESID 47 (G): N 102.340 102.340 103.913 -1.573 RESID 47 (G): C 173.810 173.810 174.200 -0.390 RESID 47 (G): CA 45.350 45.350 44.835 0.515 RESID 47 (G): H 8.130 8.130 8.311 -0.181 RESID 48 (K): N 121.570 121.570 121.222 0.348 RESID 48 (K): HA 4.622 4.622 4.673 -0.051 RESID 48 (K): C 174.700 174.700 175.821 -1.121 RESID 48 (K): CA 54.550 54.550 54.475 0.075 RESID 48 (K): CB 34.530 34.530 34.101 0.429 RESID 48 (K): H 7.980 7.980 7.950 0.030 RESID 49 (Q): N 122.410 122.410 121.954 0.456 RESID 49 (Q): HA 4.560 4.560 4.609 -0.049 RESID 49 (Q): C 175.670 175.670 176.137 -0.467 RESID 49 (Q): CA 55.740 55.740 56.505 -0.765 RESID 49 (Q): CB 29.000 29.000 29.484 -0.484 RESID 49 (Q): H 8.600 8.600 8.509 0.091 RESID 50 (L): N 125.520 125.520 122.679 2.841 RESID 50 (L): HA 4.090 4.090 4.269 -0.179 RESID 50 (L): C 176.660 176.660 176.718 -0.058 RESID 50 (L): CA 54.240 54.240 54.020 0.220 RESID 50 (L): CB 41.570 41.570 42.352 -0.782 RESID 50 (L): H 8.530 8.530 8.378 0.152 RESID 51 (E): N 122.940 122.940 123.078 -0.138 RESID 51 (E): HA 4.488 4.488 4.306 0.182 RESID 51 (E): C 175.870 175.870 176.588 -0.718 RESID 51 (E): CA 55.960 55.960 55.779 0.181 RESID 51 (E): CB 31.570 31.570 30.083 1.487 RESID 51 (E): H 8.400 8.400 8.362 0.038 RESID 52 (D): N 120.030 120.030 125.249 -5.219 RESID 52 (D): HA 4.359 4.359 4.423 -0.064 RESID 52 (D): C 177.330 177.330 177.851 -0.521 RESID 52 (D): CA 56.960 56.960 57.219 -0.259 RESID 52 (D): CB 40.850 40.850 40.989 -0.139 RESID 52 (D): H 8.160 8.160 8.786 -0.626 RESID 53 (G): N 106.660 106.660 104.093 2.567 RESID 53 (G): C 174.870 174.870 174.092 0.778 RESID 53 (G): CA 45.170 45.170 44.827 0.343 RESID 53 (G): H 9.390 9.390 8.479 0.911 RESID 54 (R): N 119.050 119.050 119.403 -0.353 RESID 54 (R): HA 4.695 4.695 4.572 0.123 RESID 54 (R): C 175.350 175.350 175.674 -0.324 RESID 54 (R): CA 54.390 54.390 54.542 -0.152 RESID 54 (R): CB 32.650 32.650 32.842 -0.192 RESID 54 (R): H 7.460 7.460 7.272 0.188 RESID 55 (T): N 108.400 108.400 112.954 -4.554 RESID 55 (T): HA 5.240 5.240 4.740 0.500 RESID 55 (T): C 176.560 176.560 176.047 0.513 RESID 55 (T): CA 59.690 59.690 61.413 -1.724 RESID 55 (T): CB 72.260 72.260 70.441 1.819 RESID 55 (T): H 8.730 8.730 8.658 0.072 RESID 56 (L): N 117.920 117.920 123.669 -5.749 RESID 56 (L): HA 4.060 4.060 3.845 0.215 RESID 56 (L): C 180.810 180.810 178.740 2.070 RESID 56 (L): CA 58.710 58.710 58.825 -0.115 RESID 56 (L): CB 40.370 40.370 41.036 -0.666 RESID 56 (L): H 8.140 8.140 8.160 -0.020 RESID 57 (S): N 113.330 113.330 112.897 0.433 RESID 57 (S): HA 4.370 4.370 4.255 0.115 RESID 57 (S): C 178.310 178.310 176.552 1.758 RESID 57 (S): CA 61.080 61.080 61.365 -0.285 RESID 57 (S): CB 62.530 62.530 62.958 -0.428 RESID 57 (S): H 8.470 8.470 7.785 0.685 RESID 58 (D): N 124.190 124.190 121.589 2.601 RESID 58 (D): HA 4.296 4.296 4.124 0.172 RESID 58 (D): C 177.400 177.400 176.899 0.501 RESID 58 (D): CA 57.180 57.180 56.852 0.328 RESID 58 (D): CB 40.100 40.100 40.308 -0.208 RESID 58 (D): H 7.930 7.930 7.858 0.072 RESID 59 (Y): N 115.510 115.510 115.081 0.429 RESID 59 (Y): HA 4.670 4.670 4.627 0.043 RESID 59 (Y): C 174.700 174.700 174.669 0.031 RESID 59 (Y): CA 58.250 58.250 57.139 1.111 RESID 59 (Y): CB 40.070 40.070 38.850 1.220 RESID 59 (Y): H 7.250 7.250 7.124 0.126 RESID 60 (N): N 115.900 115.900 116.981 -1.081 RESID 60 (N): HA 4.355 4.355 4.327 0.028 RESID 60 (N): C 174.340 174.340 174.639 -0.299 RESID 60 (N): CA 54.120 54.120 54.021 0.099 RESID 60 (N): CB 37.410 37.410 37.256 0.154 RESID 60 (N): H 8.150 8.150 7.589 0.561 RESID 61 (I): N 118.600 118.600 119.861 -1.261 RESID 61 (I): HA 3.393 3.393 3.707 -0.314 RESID 61 (I): C 174.610 174.610 175.299 -0.689 RESID 61 (I): CA 62.420 62.420 62.127 0.293 RESID 61 (I): CB 36.740 36.740 36.894 -0.154 RESID 61 (I): H 7.250 7.250 7.743 -0.493 RESID 62 (Q): N 124.740 124.740 126.406 -1.666 RESID 62 (Q): HA 4.506 4.506 4.681 -0.175 RESID 62 (Q): C 175.970 175.970 175.860 0.110 RESID 62 (Q): CA 53.660 53.660 53.189 0.471 RESID 62 (Q): CB 31.650 31.650 31.096 0.554 RESID 62 (Q): H 7.610 7.610 7.991 -0.381 RESID 63 (K): N 120.300 120.300 121.064 -0.764 RESID 63 (K): HA 4.001 4.001 3.975 0.026 RESID 63 (K): C 175.810 175.810 177.935 -2.125 RESID 63 (K): CA 57.790 57.790 58.002 -0.212 RESID 63 (K): CB 32.650 32.650 31.964 0.686 RESID 63 (K): H 8.490 8.490 8.634 -0.144 RESID 64 (E): N 113.950 113.950 119.255 -5.305 RESID 64 (E): HA 3.465 3.465 3.418 0.047 RESID 64 (E): C 175.250 175.250 175.676 -0.426 RESID 64 (E): CA 57.890 57.890 58.025 -0.135 RESID 64 (E): CB 25.900 25.900 27.738 -1.838 RESID 64 (E): H 9.280 9.280 8.894 0.386 RESID 65 (S): N 114.730 114.730 117.721 -2.991 RESID 65 (S): HA 4.640 4.640 4.521 0.119 RESID 65 (S): C 172.160 172.160 174.428 -2.268 RESID 65 (S): CA 60.890 60.890 59.307 1.583 RESID 65 (S): CB 64.910 64.910 63.123 1.786 RESID 65 (S): H 7.670 7.670 7.685 -0.015 RESID 66 (T): N 117.110 117.110 121.976 -4.866 RESID 66 (T): HA 5.270 5.270 4.557 0.713 RESID 66 (T): C 173.950 173.950 174.782 -0.832 RESID 66 (T): CA 62.340 62.340 64.204 -1.864 RESID 66 (T): CB 70.080 70.080 69.312 0.768 RESID 66 (T): H 8.730 8.730 8.370 0.360 RESID 67 (L): N 127.110 127.110 126.975 0.135 RESID 67 (L): HA 5.060 5.060 4.984 0.076 RESID 67 (L): C 175.770 175.770 175.464 0.306 RESID 67 (L): CA 53.900 53.900 53.649 0.251 RESID 67 (L): CB 44.260 44.260 46.266 -2.006 RESID 67 (L): H 9.410 9.410 8.841 0.569 RESID 68 (H): N 118.380 118.380 119.388 -1.008 RESID 68 (H): HA 5.240 5.240 5.568 -0.328 RESID 68 (H): C 173.150 173.150 173.809 -0.659 RESID 68 (H): CA 55.000 55.000 53.806 1.194 RESID 68 (H): CB 30.530 30.530 33.769 -3.239 RESID 68 (H): H 9.230 9.230 8.350 0.880 RESID 69 (L): N 124.460 124.460 121.799 2.661 RESID 69 (L): HA 5.190 5.190 5.144 0.046 RESID 69 (L): C 175.270 175.270 173.961 1.309 RESID 69 (L): CA 53.890 53.890 54.419 -0.528 RESID 69 (L): CB 44.380 44.380 46.164 -1.784 RESID 69 (L): H 8.340 8.340 7.322 1.018 RESID 70 (V): N 126.940 126.940 120.164 6.776 RESID 70 (V): HA 4.350 4.350 4.569 -0.219 RESID 70 (V): C 174.000 174.000 173.890 0.110 RESID 70 (V): CA 60.800 60.800 59.659 1.141 RESID 70 (V): CB 34.910 34.910 35.397 -0.487 RESID 70 (V): H 9.200 9.200 8.004 1.196 RESID 71 (L): N 123.130 123.130 121.873 1.257 RESID 71 (L): HA 5.060 5.060 5.149 -0.089 RESID 71 (L): C 177.830 177.830 176.971 0.859 RESID 71 (L): CA 53.940 53.940 54.056 -0.116 RESID 71 (L): CB 42.850 42.850 43.845 -0.995 RESID 71 (L): H 8.120 8.120 8.273 -0.153 RESID 72 (R): N 123.490 123.490 123.943 -0.453 RESID 72 (R): HA 4.301 4.301 4.531 -0.230 RESID 72 (R): C 175.350 175.350 175.815 -0.465 RESID 72 (R): CA 55.610 55.610 55.444 0.166 RESID 72 (R): CB 31.350 31.350 30.561 0.789 RESID 72 (R): H 8.580 8.580 8.577 0.003 N HA C CA CB H RESID 3 (I): -2.575 0.115 -0.566 0.085 0.896 0.394 RESID 4 (F): 1.326 0.179 0.805 -0.276 -0.409 0.646 RESID 5 (V): -0.012 -0.211 -0.228 -0.923 -0.023 0.732 RESID 6 (K): 0.002 0.154 0.350 -0.068 1.353 -0.400 RESID 7 (T): 0.418 0.610 0.798 -0.594 0.122 -0.088 RESID 8 (L): -0.588 0.117 0.844 0.054 -0.050 0.246 RESID 9 (T): -0.927 0.146 -0.013 -0.340 0.183 -0.107 RESID 10 (G): -1.402 ----- -0.172 0.187 ----- 0.287 RESID 11 (K): 1.937 -0.468 0.828 2.375 -1.855 -0.732 RESID 12 (T): 3.007 -0.199 0.436 1.078 -0.242 0.238 RESID 13 (I): 3.899 -0.285 1.243 0.795 -0.875 0.781 RESID 14 (T): 0.853 -0.096 0.712 0.254 -0.880 0.349 RESID 15 (L): -2.792 -0.001 -0.532 -0.407 3.663 0.208 RESID 16 (E): -2.872 -0.085 -0.157 -1.155 -1.005 -0.678 RESID 17 (V): -2.542 -0.056 -0.035 -0.451 0.641 0.410 RESID 18 (E): 1.118 0.338 1.615 -0.653 -0.696 0.768 RESID 19 (P): ----- -0.161 -2.241 0.128 0.146 ----- RESID 20 (S): -6.961 0.000 0.407 -1.558 0.155 -0.948 RESID 21 (D): 0.269 0.157 1.053 0.417 -1.277 0.159 RESID 22 (T): -4.927 0.211 1.201 -1.015 0.040 -0.095 RESID 23 (I): -0.587 -0.131 1.280 -0.792 -2.386 -0.086 RESID 24 (E): 0.233 0.051 -0.172 -0.171 -1.065 1.187 RESID 25 (N): 3.206 0.027 0.283 -0.050 0.331 -0.615 RESID 26 (V): 0.938 -0.154 0.383 0.942 -0.920 0.216 RESID 27 (K): -1.089 0.341 1.377 -0.336 1.508 0.714 RESID 28 (A): 1.294 0.259 1.196 -0.114 -0.556 0.002 RESID 29 (K): 1.169 0.289 0.952 0.335 1.173 0.408 RESID 30 (I): 1.674 -0.149 0.842 1.318 -0.484 0.086 RESID 31 (Q): 3.722 -0.117 0.609 0.737 -0.703 0.395 RESID 32 (D): 0.260 -0.013 -0.446 0.334 -0.290 -0.043 RESID 33 (K): -1.304 -0.077 0.188 0.897 -0.567 -0.019 RESID 34 (E): -3.317 0.126 1.606 -0.361 1.578 0.897 RESID 35 (G): -0.387 ----- -0.653 0.076 ----- 0.740 RESID 36 (I): -0.575 0.070 -0.094 -0.007 2.182 -1.429 RESID 37 (P): ----- -0.223 0.821 0.890 0.446 ----- RESID 38 (P): ----- 0.018 -0.238 0.331 0.979 ----- RESID 39 (D): -3.083 0.147 -1.054 -1.553 -1.059 -0.127 RESID 40 (Q): 0.323 0.213 -0.885 -1.265 0.568 -0.467 RESID 41 (Q): -0.801 -0.483 0.972 0.628 1.093 0.060 RESID 42 (R): 0.413 -0.197 -0.165 -0.133 -1.662 0.437 RESID 43 (L): -0.493 ----- -0.636 -0.619 1.141 0.230 RESID 44 (I): 1.017 -0.003 1.693 -1.485 -0.053 0.884 RESID 45 (F): -1.892 0.108 0.206 -0.475 0.441 -0.230 RESID 46 (A): 2.836 0.061 -0.644 0.099 -0.024 0.401 RESID 47 (G): -1.573 ----- -0.390 0.515 ----- -0.181 RESID 48 (K): 0.348 -0.051 -1.121 0.075 0.429 0.030 RESID 49 (Q): 0.456 -0.049 -0.467 -0.765 -0.484 0.091 RESID 50 (L): 2.841 -0.179 -0.058 0.220 -0.782 0.152 RESID 51 (E): -0.138 0.182 -0.718 0.181 1.487 0.038 RESID 52 (D): -5.219 -0.064 -0.521 -0.259 -0.139 -0.626 RESID 53 (G): 2.567 ----- 0.778 0.343 ----- 0.911 RESID 54 (R): -0.353 0.123 -0.324 -0.152 -0.192 0.188 RESID 55 (T): -4.554 0.500 0.513 -1.724 1.819 0.072 RESID 56 (L): -5.749 0.215 2.070 -0.115 -0.666 -0.020 RESID 57 (S): 0.433 0.115 1.758 -0.285 -0.428 0.685 RESID 58 (D): 2.601 0.172 0.501 0.328 -0.208 0.072 RESID 59 (Y): 0.429 0.043 0.031 1.111 1.220 0.126 RESID 60 (N): -1.081 0.028 -0.299 0.099 0.154 0.561 RESID 61 (I): -1.261 -0.314 -0.689 0.293 -0.154 -0.493 RESID 62 (Q): -1.666 -0.175 0.110 0.471 0.554 -0.381 RESID 63 (K): -0.764 0.026 -2.125 -0.212 0.686 -0.144 RESID 64 (E): -5.305 0.047 -0.426 -0.135 -1.838 0.386 RESID 65 (S): -2.991 0.119 -2.268 1.583 1.786 -0.015 RESID 66 (T): -4.866 0.713 -0.832 -1.864 0.768 0.360 RESID 67 (L): 0.135 0.076 0.306 0.251 -2.006 0.569 RESID 68 (H): -1.008 -0.328 -0.659 1.194 -3.239 0.880 RESID 69 (L): 2.661 0.046 1.309 -0.528 -1.784 1.018 RESID 70 (V): 6.776 -0.219 0.110 1.141 -0.487 1.196 RESID 71 (L): 1.257 -0.089 0.859 -0.116 -0.995 -0.153 RESID 72 (R): -0.453 -0.230 -0.465 0.166 0.789 0.003 DATA CS_STAT_INFO N RMS: 2.562 ppm Count: 68 Average Difference: 0.327 +/- 2.560 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 74 Average Difference: -0.046 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 71 Average Difference: -0.168 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 0.780 ppm Count: 71 Average Difference: 0.009 +/- 0.785 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 67 Average Difference: 0.045 +/- 1.167 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 68 Average Difference: -0.171 +/- 0.506 ppm ############################################################################ For conformer 97: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 126.048 -2.828 RESID 2 (Q): HA 5.249 5.249 4.623 0.626 RESID 2 (Q): C 175.920 175.920 175.217 0.703 RESID 2 (Q): CA 55.080 55.080 56.395 -1.315 RESID 2 (Q): CB 30.760 30.760 29.858 0.902 RESID 2 (Q): H 8.900 8.900 8.498 0.402 RESID 3 (I): N 115.340 115.340 118.854 -3.514 RESID 3 (I): HA 4.213 4.213 4.507 -0.294 RESID 3 (I): C 172.450 172.450 173.911 -1.461 RESID 3 (I): CA 59.570 59.570 59.300 0.270 RESID 3 (I): CB 42.210 42.210 41.114 1.096 RESID 3 (I): H 8.320 8.320 7.911 0.409 RESID 4 (F): N 118.110 118.110 120.340 -2.230 RESID 4 (F): HA 5.630 5.630 5.168 0.462 RESID 4 (F): C 175.320 175.320 175.096 0.224 RESID 4 (F): CA 55.210 55.210 55.751 -0.541 RESID 4 (F): CB 41.480 41.480 42.120 -0.640 RESID 4 (F): H 8.610 8.610 8.528 0.082 RESID 5 (V): N 121.000 121.000 123.582 -2.582 RESID 5 (V): HA 4.725 4.725 4.660 0.065 RESID 5 (V): C 174.870 174.870 174.737 0.133 RESID 5 (V): CA 60.620 60.620 61.484 -0.864 RESID 5 (V): CB 34.230 34.230 32.922 1.308 RESID 5 (V): H 9.300 9.300 9.083 0.217 RESID 6 (K): N 127.520 127.520 129.357 -1.837 RESID 6 (K): HA 5.367 5.367 5.021 0.346 RESID 6 (K): C 177.140 177.140 176.692 0.448 RESID 6 (K): CA 54.520 54.520 55.184 -0.665 RESID 6 (K): CB 35.050 35.050 35.469 -0.419 RESID 6 (K): H 8.820 8.820 9.061 -0.241 RESID 7 (T): N 115.400 115.400 116.991 -1.591 RESID 7 (T): HA 4.970 4.970 4.356 0.614 RESID 7 (T): C 176.910 176.910 176.072 0.838 RESID 7 (T): CA 60.470 60.470 61.563 -1.093 RESID 7 (T): CB 70.630 70.630 69.804 0.826 RESID 7 (T): H 8.730 8.730 8.503 0.227 RESID 8 (L): N 121.330 121.330 122.652 -1.322 RESID 8 (L): HA 4.310 4.310 4.408 -0.098 RESID 8 (L): C 178.800 178.800 177.644 1.156 RESID 8 (L): CA 57.580 57.580 57.246 0.334 RESID 8 (L): CB 41.970 41.970 42.234 -0.264 RESID 8 (L): H 9.100 9.100 8.765 0.335 RESID 9 (T): N 105.590 105.590 108.493 -2.903 RESID 9 (T): HA 4.428 4.428 4.389 0.039 RESID 9 (T): C 175.520 175.520 175.483 0.037 RESID 9 (T): CA 61.400 61.400 61.754 -0.354 RESID 9 (T): CB 69.140 69.140 70.197 -1.057 RESID 9 (T): H 7.630 7.630 7.683 -0.053 RESID 10 (G): N 108.890 108.890 111.215 -2.325 RESID 10 (G): C 174.070 174.070 174.210 -0.140 RESID 10 (G): CA 45.460 45.460 44.750 0.710 RESID 10 (G): H 7.810 7.810 7.665 0.145 RESID 11 (K): N 121.600 121.600 123.027 -1.427 RESID 11 (K): HA 4.361 4.361 4.215 0.146 RESID 11 (K): C 175.940 175.940 175.911 0.029 RESID 11 (K): CA 56.280 56.280 56.556 -0.276 RESID 11 (K): CB 33.200 33.200 32.868 0.332 RESID 11 (K): H 7.280 7.280 7.659 -0.379 RESID 12 (T): N 120.440 120.440 120.111 0.329 RESID 12 (T): HA 5.046 5.046 4.459 0.587 RESID 12 (T): C 174.320 174.320 174.326 -0.006 RESID 12 (T): CA 62.390 62.390 62.205 0.185 RESID 12 (T): CB 69.910 69.910 69.424 0.486 RESID 12 (T): H 8.650 8.650 8.429 0.221 RESID 13 (I): N 127.110 127.110 127.399 -0.289 RESID 13 (I): HA 4.544 4.544 4.531 0.013 RESID 13 (I): C 175.220 175.220 175.023 0.197 RESID 13 (I): CA 59.980 59.980 60.413 -0.433 RESID 13 (I): CB 40.950 40.950 40.570 0.380 RESID 13 (I): H 9.450 9.450 8.512 0.938 RESID 14 (T): N 121.520 121.520 119.449 2.071 RESID 14 (T): HA 4.964 4.964 4.824 0.140 RESID 14 (T): C 173.790 173.790 173.586 0.204 RESID 14 (T): CA 61.940 61.940 60.636 1.304 RESID 14 (T): CB 69.650 69.650 70.626 -0.976 RESID 14 (T): H 8.710 8.710 8.525 0.185 RESID 15 (L): N 124.800 124.800 126.075 -1.275 RESID 15 (L): HA 4.780 4.780 4.766 0.014 RESID 15 (L): C 174.670 174.670 174.792 -0.122 RESID 15 (L): CA 52.830 52.830 54.172 -1.343 RESID 15 (L): CB 47.070 47.070 45.509 1.561 RESID 15 (L): H 8.710 8.710 8.045 0.665 RESID 16 (E): N 122.160 122.160 124.991 -2.831 RESID 16 (E): HA 4.917 4.917 4.463 0.454 RESID 16 (E): C 175.860 175.860 175.347 0.513 RESID 16 (E): CA 54.820 54.820 55.400 -0.580 RESID 16 (E): CB 29.450 29.450 29.472 -0.022 RESID 16 (E): H 8.140 8.140 8.666 -0.526 RESID 17 (V): N 117.210 117.210 119.614 -2.404 RESID 17 (V): HA 4.714 4.714 4.717 -0.003 RESID 17 (V): C 174.160 174.160 174.468 -0.308 RESID 17 (V): CA 58.430 58.430 58.419 0.011 RESID 17 (V): CB 36.400 36.400 35.524 0.876 RESID 17 (V): H 8.900 8.900 8.280 0.620 RESID 18 (E): N 118.990 118.990 119.213 -0.223 RESID 18 (E): HA 5.079 5.079 4.766 0.313 RESID 18 (E): C 176.160 176.160 175.017 1.143 RESID 18 (E): CA 52.720 52.720 52.763 -0.043 RESID 18 (E): CB 30.310 30.310 31.320 -1.010 RESID 18 (E): H 8.640 8.640 8.234 0.406 RESID 19 (P): HA 4.141 4.141 4.249 -0.108 RESID 19 (P): C 175.310 175.310 178.168 -2.858 RESID 19 (P): CA 65.470 65.470 65.472 -0.002 RESID 19 (P): CB 31.950 31.950 32.087 -0.137 RESID 20 (S): N 103.400 103.400 108.735 -5.335 RESID 20 (S): HA 4.370 4.370 4.245 0.125 RESID 20 (S): C 174.660 174.660 174.229 0.431 RESID 20 (S): CA 57.400 57.400 58.643 -1.243 RESID 20 (S): CB 63.370 63.370 62.900 0.470 RESID 20 (S): H 7.040 7.040 8.015 -0.975 RESID 21 (D): N 123.480 123.480 123.867 -0.387 RESID 21 (D): HA 4.695 4.695 4.808 -0.113 RESID 21 (D): C 176.360 176.360 175.375 0.985 RESID 21 (D): CA 55.700 55.700 54.006 1.694 RESID 21 (D): CB 40.800 40.800 42.846 -2.046 RESID 21 (D): H 8.030 8.030 7.888 0.142 RESID 22 (T): N 108.800 108.800 115.524 -6.724 RESID 22 (T): HA 4.920 4.920 4.711 0.209 RESID 22 (T): C 176.750 176.750 175.995 0.755 RESID 22 (T): CA 59.690 59.690 61.119 -1.429 RESID 22 (T): CB 71.200 71.200 70.463 0.737 RESID 22 (T): H 7.900 7.900 8.067 -0.167 RESID 23 (I): N 121.190 121.190 124.205 -3.015 RESID 23 (I): HA 3.657 3.657 3.573 0.084 RESID 23 (I): C 179.040 179.040 177.590 1.450 RESID 23 (I): CA 62.260 62.260 63.528 -1.268 RESID 23 (I): CB 34.350 34.350 36.273 -1.923 RESID 23 (I): H 8.560 8.560 9.295 -0.735 RESID 24 (E): N 120.830 120.830 118.874 1.956 RESID 24 (E): HA 3.917 3.917 4.041 -0.124 RESID 24 (E): C 178.640 178.640 178.943 -0.303 RESID 24 (E): CA 60.220 60.220 59.521 0.699 RESID 24 (E): CB 28.280 28.280 29.404 -1.124 RESID 24 (E): H 9.760 9.760 7.935 1.825 RESID 25 (N): N 120.570 120.570 117.076 3.494 RESID 25 (N): HA 4.525 4.525 4.589 -0.064 RESID 25 (N): C 178.380 178.380 177.693 0.687 RESID 25 (N): CA 56.060 56.060 55.641 0.419 RESID 25 (N): CB 38.450 38.450 38.532 -0.082 RESID 25 (N): H 7.920 7.920 7.738 0.182 RESID 26 (V): N 121.710 121.710 120.908 0.802 RESID 26 (V): HA 3.397 3.397 3.787 -0.390 RESID 26 (V): C 177.950 177.950 177.299 0.651 RESID 26 (V): CA 67.660 67.660 64.847 2.813 RESID 26 (V): CB 30.840 30.840 31.868 -1.028 RESID 26 (V): H 8.070 8.070 7.804 0.266 RESID 27 (K): N 118.860 118.860 121.003 -2.143 RESID 27 (K): HA 4.580 4.580 4.133 0.447 RESID 27 (K): C 180.550 180.550 178.934 1.616 RESID 27 (K): CA 59.250 59.250 59.731 -0.481 RESID 27 (K): CB 33.730 33.730 32.089 1.641 RESID 27 (K): H 8.560 8.560 8.580 -0.020 RESID 28 (A): N 123.440 123.440 121.665 1.775 RESID 28 (A): HA 4.160 4.160 4.009 0.151 RESID 28 (A): C 180.300 180.300 179.189 1.111 RESID 28 (A): CA 55.370 55.370 55.195 0.175 RESID 28 (A): CB 17.710 17.710 18.262 -0.552 RESID 28 (A): H 8.060 8.060 7.729 0.331 RESID 29 (K): N 119.940 119.940 117.856 2.084 RESID 29 (K): HA 4.207 4.207 4.021 0.186 RESID 29 (K): C 180.320 180.320 179.159 1.161 RESID 29 (K): CA 59.650 59.650 59.206 0.444 RESID 29 (K): CB 33.290 33.290 32.137 1.153 RESID 29 (K): H 7.850 7.850 7.525 0.325 RESID 30 (I): N 121.080 121.080 119.678 1.402 RESID 30 (I): HA 3.507 3.507 3.659 -0.152 RESID 30 (I): C 178.310 178.310 177.410 0.900 RESID 30 (I): CA 66.150 66.150 64.756 1.394 RESID 30 (I): CB 36.800 36.800 37.289 -0.489 RESID 30 (I): H 8.280 8.280 7.270 1.010 RESID 31 (Q): N 123.490 123.490 120.344 3.146 RESID 31 (Q): HA 3.829 3.829 3.893 -0.064 RESID 31 (Q): C 178.890 178.890 178.590 0.300 RESID 31 (Q): CA 60.000 60.000 59.240 0.760 RESID 31 (Q): CB 27.720 27.720 28.400 -0.680 RESID 31 (Q): H 8.580 8.580 7.847 0.733 RESID 32 (D): N 119.360 119.360 118.849 0.511 RESID 32 (D): HA 4.354 4.354 4.404 -0.050 RESID 32 (D): C 177.250 177.250 177.752 -0.502 RESID 32 (D): CA 57.190 57.190 56.698 0.492 RESID 32 (D): CB 40.580 40.580 40.835 -0.255 RESID 32 (D): H 8.010 8.010 8.399 -0.389 RESID 33 (K): N 115.130 115.130 116.195 -1.065 RESID 33 (K): HA 4.337 4.337 4.473 -0.136 RESID 33 (K): C 177.870 177.870 177.696 0.174 RESID 33 (K): CA 58.050 58.050 57.355 0.695 RESID 33 (K): CB 34.170 34.170 34.757 -0.587 RESID 33 (K): H 7.430 7.430 7.515 -0.085 RESID 34 (E): N 113.870 113.870 115.828 -1.958 RESID 34 (E): HA 4.625 4.625 4.524 0.101 RESID 34 (E): C 177.840 177.840 176.911 0.929 RESID 34 (E): CA 55.170 55.170 55.812 -0.642 RESID 34 (E): CB 32.660 32.660 31.970 0.690 RESID 34 (E): H 8.740 8.740 8.325 0.415 RESID 35 (G): N 108.650 108.650 108.881 -0.231 RESID 35 (G): C 173.960 173.960 174.860 -0.900 RESID 35 (G): CA 46.080 46.080 45.741 0.339 RESID 35 (G): H 8.530 8.530 7.843 0.687 RESID 36 (I): N 119.880 119.880 121.525 -1.645 RESID 36 (I): HA 4.445 4.445 4.205 0.240 RESID 36 (I): C 173.590 173.590 174.544 -0.954 RESID 36 (I): CA 57.750 57.750 57.300 0.451 RESID 36 (I): CB 40.580 40.580 36.848 3.732 RESID 36 (I): H 6.150 6.150 7.805 -1.655 RESID 37 (P): HA 4.634 4.634 4.562 0.072 RESID 37 (P): C 176.940 176.940 176.447 0.493 RESID 37 (P): CA 61.660 61.660 62.316 -0.656 RESID 37 (P): CB 31.850 31.850 31.716 0.134 RESID 38 (P): HA 4.117 4.117 4.244 -0.127 RESID 38 (P): C 178.320 178.320 177.436 0.884 RESID 38 (P): CA 66.260 66.260 64.716 1.544 RESID 38 (P): CB 32.890 32.890 31.646 1.244 RESID 39 (D): N 113.380 113.380 117.612 -4.232 RESID 39 (D): HA 4.430 4.430 4.317 0.113 RESID 39 (D): C 177.090 177.090 177.544 -0.454 RESID 39 (D): CA 55.640 55.640 56.764 -1.124 RESID 39 (D): CB 39.540 39.540 39.706 -0.166 RESID 39 (D): H 8.550 8.550 8.674 -0.124 RESID 40 (Q): N 116.780 116.780 119.055 -2.275 RESID 40 (Q): HA 4.464 4.464 4.316 0.148 RESID 40 (Q): C 175.380 175.380 175.545 -0.165 RESID 40 (Q): CA 55.640 55.640 56.439 -0.799 RESID 40 (Q): CB 30.140 30.140 30.268 -0.128 RESID 40 (Q): H 7.820 7.820 7.468 0.352 RESID 41 (Q): N 117.720 117.720 117.324 0.396 RESID 41 (Q): HA 4.244 4.244 4.631 -0.387 RESID 41 (Q): C 176.300 176.300 175.633 0.667 RESID 41 (Q): CA 56.470 56.470 55.191 1.279 RESID 41 (Q): CB 31.650 31.650 30.127 1.523 RESID 41 (Q): H 7.480 7.480 7.347 0.133 RESID 42 (R): N 122.680 122.680 121.797 0.883 RESID 42 (R): HA 4.500 4.500 4.558 -0.058 RESID 42 (R): C 174.050 174.050 175.065 -1.015 RESID 42 (R): CA 55.050 55.050 54.739 0.311 RESID 42 (R): CB 31.750 31.750 33.194 -1.444 RESID 42 (R): H 8.530 8.530 8.012 0.518 RESID 43 (L): N 124.040 124.040 123.727 0.313 RESID 43 (L): C 175.290 175.290 176.185 -0.895 RESID 43 (L): CA 52.980 52.980 53.736 -0.756 RESID 43 (L): CB 45.790 45.790 43.028 2.762 RESID 43 (L): H 8.820 8.820 8.746 0.074 RESID 44 (I): N 121.920 121.920 122.342 -0.422 RESID 44 (I): HA 4.992 4.992 4.842 0.150 RESID 44 (I): C 176.060 176.060 174.415 1.645 RESID 44 (I): CA 58.980 58.980 61.096 -2.116 RESID 44 (I): CB 41.420 41.420 41.448 -0.028 RESID 44 (I): H 9.030 9.030 8.107 0.923 RESID 45 (F): N 125.390 125.390 127.822 -2.432 RESID 45 (F): HA 5.045 5.045 5.056 -0.011 RESID 45 (F): C 174.470 174.470 174.537 -0.067 RESID 45 (F): CA 57.020 57.020 56.483 0.538 RESID 45 (F): CB 43.760 43.760 43.194 0.566 RESID 45 (F): H 8.830 8.830 9.071 -0.241 RESID 46 (A): N 132.200 132.200 130.834 1.366 RESID 46 (A): HA 3.690 3.690 3.712 -0.022 RESID 46 (A): C 177.290 177.290 177.581 -0.291 RESID 46 (A): CA 52.540 52.540 52.826 -0.286 RESID 46 (A): CB 16.570 16.570 16.346 0.224 RESID 46 (A): H 8.810 8.810 8.778 0.032 RESID 47 (G): N 102.340 102.340 104.024 -1.684 RESID 47 (G): C 173.810 173.810 174.102 -0.292 RESID 47 (G): CA 45.350 45.350 45.490 -0.140 RESID 47 (G): H 8.130 8.130 8.529 -0.399 RESID 48 (K): N 121.570 121.570 120.848 0.722 RESID 48 (K): HA 4.622 4.622 4.643 -0.021 RESID 48 (K): C 174.700 174.700 175.510 -0.810 RESID 48 (K): CA 54.550 54.550 54.770 -0.220 RESID 48 (K): CB 34.530 34.530 35.013 -0.483 RESID 48 (K): H 7.980 7.980 7.845 0.135 RESID 49 (Q): N 122.410 122.410 123.724 -1.314 RESID 49 (Q): HA 4.560 4.560 4.738 -0.178 RESID 49 (Q): C 175.670 175.670 175.191 0.479 RESID 49 (Q): CA 55.740 55.740 56.120 -0.380 RESID 49 (Q): CB 29.000 29.000 29.454 -0.454 RESID 49 (Q): H 8.600 8.600 8.615 -0.015 RESID 50 (L): N 125.520 125.520 124.596 0.924 RESID 50 (L): HA 4.090 4.090 3.997 0.093 RESID 50 (L): C 176.660 176.660 175.693 0.967 RESID 50 (L): CA 54.240 54.240 53.554 0.686 RESID 50 (L): CB 41.570 41.570 42.302 -0.732 RESID 50 (L): H 8.530 8.530 8.465 0.065 RESID 51 (E): N 122.940 122.940 124.282 -1.342 RESID 51 (E): HA 4.488 4.488 4.470 0.018 RESID 51 (E): C 175.870 175.870 176.502 -0.632 RESID 51 (E): CA 55.960 55.960 55.195 0.765 RESID 51 (E): CB 31.570 31.570 31.420 0.150 RESID 51 (E): H 8.400 8.400 8.770 -0.370 RESID 52 (D): N 120.030 120.030 124.491 -4.461 RESID 52 (D): HA 4.359 4.359 4.392 -0.033 RESID 52 (D): C 177.330 177.330 178.465 -1.135 RESID 52 (D): CA 56.960 56.960 58.679 -1.719 RESID 52 (D): CB 40.850 40.850 40.770 0.080 RESID 52 (D): H 8.160 8.160 8.832 -0.672 RESID 53 (G): N 106.660 106.660 105.048 1.612 RESID 53 (G): C 174.870 174.870 174.556 0.314 RESID 53 (G): CA 45.170 45.170 45.070 0.100 RESID 53 (G): H 9.390 9.390 8.324 1.066 RESID 54 (R): N 119.050 119.050 120.504 -1.454 RESID 54 (R): HA 4.695 4.695 4.669 0.026 RESID 54 (R): C 175.350 175.350 176.100 -0.750 RESID 54 (R): CA 54.390 54.390 55.285 -0.895 RESID 54 (R): CB 32.650 32.650 32.314 0.336 RESID 54 (R): H 7.460 7.460 7.632 -0.172 RESID 55 (T): N 108.400 108.400 113.355 -4.955 RESID 55 (T): HA 5.240 5.240 4.876 0.364 RESID 55 (T): C 176.560 176.560 176.140 0.420 RESID 55 (T): CA 59.690 59.690 61.061 -1.371 RESID 55 (T): CB 72.260 72.260 70.739 1.521 RESID 55 (T): H 8.730 8.730 9.075 -0.345 RESID 56 (L): N 117.920 117.920 121.855 -3.935 RESID 56 (L): HA 4.060 4.060 3.879 0.181 RESID 56 (L): C 180.810 180.810 179.054 1.756 RESID 56 (L): CA 58.710 58.710 58.641 0.069 RESID 56 (L): CB 40.370 40.370 41.395 -1.025 RESID 56 (L): H 8.140 8.140 8.505 -0.365 RESID 57 (S): N 113.330 113.330 112.664 0.666 RESID 57 (S): HA 4.370 4.370 4.141 0.229 RESID 57 (S): C 178.310 178.310 175.932 2.378 RESID 57 (S): CA 61.080 61.080 61.742 -0.662 RESID 57 (S): CB 62.530 62.530 62.671 -0.141 RESID 57 (S): H 8.470 8.470 7.960 0.510 RESID 58 (D): N 124.190 124.190 121.004 3.186 RESID 58 (D): HA 4.296 4.296 4.382 -0.086 RESID 58 (D): C 177.400 177.400 177.870 -0.470 RESID 58 (D): CA 57.180 57.180 56.454 0.726 RESID 58 (D): CB 40.100 40.100 40.457 -0.357 RESID 58 (D): H 7.930 7.930 7.840 0.090 RESID 59 (Y): N 115.510 115.510 117.099 -1.589 RESID 59 (Y): HA 4.670 4.670 4.572 0.098 RESID 59 (Y): C 174.700 174.700 174.956 -0.256 RESID 59 (Y): CA 58.250 58.250 57.636 0.614 RESID 59 (Y): CB 40.070 40.070 38.205 1.865 RESID 59 (Y): H 7.250 7.250 7.094 0.156 RESID 60 (N): N 115.900 115.900 114.532 1.368 RESID 60 (N): HA 4.355 4.355 4.394 -0.039 RESID 60 (N): C 174.340 174.340 174.457 -0.117 RESID 60 (N): CA 54.120 54.120 53.822 0.298 RESID 60 (N): CB 37.410 37.410 37.074 0.336 RESID 60 (N): H 8.150 8.150 7.560 0.590 RESID 61 (I): N 118.600 118.600 120.811 -2.211 RESID 61 (I): HA 3.393 3.393 3.822 -0.429 RESID 61 (I): C 174.610 174.610 175.599 -0.989 RESID 61 (I): CA 62.420 62.420 62.120 0.300 RESID 61 (I): CB 36.740 36.740 36.664 0.076 RESID 61 (I): H 7.250 7.250 8.285 -1.035 RESID 62 (Q): N 124.740 124.740 126.462 -1.722 RESID 62 (Q): HA 4.506 4.506 4.726 -0.220 RESID 62 (Q): C 175.970 175.970 175.839 0.131 RESID 62 (Q): CA 53.660 53.660 53.554 0.106 RESID 62 (Q): CB 31.650 31.650 30.709 0.941 RESID 62 (Q): H 7.610 7.610 8.023 -0.413 RESID 63 (K): N 120.300 120.300 119.535 0.765 RESID 63 (K): HA 4.001 4.001 4.184 -0.183 RESID 63 (K): C 175.810 175.810 176.958 -1.148 RESID 63 (K): CA 57.790 57.790 57.318 0.472 RESID 63 (K): CB 32.650 32.650 32.186 0.464 RESID 63 (K): H 8.490 8.490 8.512 -0.022 RESID 64 (E): N 113.950 113.950 121.242 -7.292 RESID 64 (E): HA 3.465 3.465 3.824 -0.359 RESID 64 (E): C 175.250 175.250 175.269 -0.019 RESID 64 (E): CA 57.890 57.890 57.461 0.429 RESID 64 (E): CB 25.900 25.900 29.084 -3.184 RESID 64 (E): H 9.280 9.280 8.959 0.321 RESID 65 (S): N 114.730 114.730 113.896 0.834 RESID 65 (S): HA 4.640 4.640 4.713 -0.073 RESID 65 (S): C 172.160 172.160 174.222 -2.062 RESID 65 (S): CA 60.890 60.890 59.107 1.783 RESID 65 (S): CB 64.910 64.910 64.674 0.236 RESID 65 (S): H 7.670 7.670 7.547 0.123 RESID 66 (T): N 117.110 117.110 121.193 -4.083 RESID 66 (T): HA 5.270 5.270 5.033 0.237 RESID 66 (T): C 173.950 173.950 174.320 -0.370 RESID 66 (T): CA 62.340 62.340 63.211 -0.871 RESID 66 (T): CB 70.080 70.080 69.446 0.634 RESID 66 (T): H 8.730 8.730 8.641 0.089 RESID 67 (L): N 127.110 127.110 126.934 0.176 RESID 67 (L): HA 5.060 5.060 4.801 0.259 RESID 67 (L): C 175.770 175.770 175.977 -0.207 RESID 67 (L): CA 53.900 53.900 53.615 0.285 RESID 67 (L): CB 44.260 44.260 43.835 0.425 RESID 67 (L): H 9.410 9.410 9.042 0.368 RESID 68 (H): N 118.380 118.380 121.050 -2.670 RESID 68 (H): HA 5.240 5.240 5.661 -0.421 RESID 68 (H): C 173.150 173.150 174.189 -1.039 RESID 68 (H): CA 55.000 55.000 54.236 0.764 RESID 68 (H): CB 30.530 30.530 33.185 -2.655 RESID 68 (H): H 9.230 9.230 8.625 0.605 RESID 69 (L): N 124.460 124.460 120.875 3.585 RESID 69 (L): HA 5.190 5.190 5.048 0.142 RESID 69 (L): C 175.270 175.270 174.323 0.947 RESID 69 (L): CA 53.890 53.890 54.417 -0.527 RESID 69 (L): CB 44.380 44.380 45.336 -0.956 RESID 69 (L): H 8.340 8.340 7.228 1.112 RESID 70 (V): N 126.940 126.940 125.420 1.520 RESID 70 (V): HA 4.350 4.350 4.381 -0.031 RESID 70 (V): C 174.000 174.000 174.503 -0.503 RESID 70 (V): CA 60.800 60.800 60.873 -0.073 RESID 70 (V): CB 34.910 34.910 33.587 1.323 RESID 70 (V): H 9.200 9.200 7.929 1.271 RESID 71 (L): N 123.130 123.130 126.084 -2.954 RESID 71 (L): HA 5.060 5.060 4.853 0.207 RESID 71 (L): C 177.830 177.830 178.069 -0.239 RESID 71 (L): CA 53.940 53.940 53.278 0.662 RESID 71 (L): CB 42.850 42.850 42.618 0.232 RESID 71 (L): H 8.120 8.120 8.714 -0.594 RESID 72 (R): N 123.490 123.490 124.545 -1.055 RESID 72 (R): HA 4.301 4.301 4.199 0.102 RESID 72 (R): C 175.350 175.350 176.484 -1.134 RESID 72 (R): CA 55.610 55.610 56.745 -1.135 RESID 72 (R): CB 31.350 31.350 28.206 3.144 RESID 72 (R): H 8.580 8.580 8.627 -0.047 N HA C CA CB H RESID 3 (I): -3.514 -0.294 -1.461 0.270 1.096 0.409 RESID 4 (F): -2.230 0.462 0.224 -0.541 -0.640 0.082 RESID 5 (V): -2.582 0.065 0.133 -0.864 1.308 0.217 RESID 6 (K): -1.837 0.346 0.448 -0.665 -0.419 -0.241 RESID 7 (T): -1.591 0.614 0.838 -1.093 0.826 0.227 RESID 8 (L): -1.322 -0.098 1.156 0.334 -0.264 0.335 RESID 9 (T): -2.903 0.039 0.037 -0.354 -1.057 -0.053 RESID 10 (G): -2.325 ----- -0.140 0.710 ----- 0.145 RESID 11 (K): -1.427 0.146 0.029 -0.276 0.332 -0.379 RESID 12 (T): 0.329 0.587 -0.006 0.185 0.486 0.221 RESID 13 (I): -0.289 0.013 0.197 -0.433 0.380 0.938 RESID 14 (T): 2.071 0.140 0.204 1.304 -0.976 0.185 RESID 15 (L): -1.275 0.014 -0.122 -1.343 1.561 0.665 RESID 16 (E): -2.831 0.454 0.513 -0.580 -0.022 -0.526 RESID 17 (V): -2.404 -0.003 -0.308 0.011 0.876 0.620 RESID 18 (E): -0.223 0.313 1.143 -0.043 -1.010 0.406 RESID 19 (P): ----- -0.108 -2.858 -0.002 -0.137 ----- RESID 20 (S): -5.335 0.125 0.431 -1.243 0.470 -0.975 RESID 21 (D): -0.387 -0.113 0.985 1.694 -2.046 0.142 RESID 22 (T): -6.724 0.209 0.755 -1.429 0.737 -0.167 RESID 23 (I): -3.015 0.084 1.450 -1.268 -1.923 -0.735 RESID 24 (E): 1.956 -0.124 -0.303 0.699 -1.124 1.825 RESID 25 (N): 3.494 -0.064 0.687 0.419 -0.082 0.182 RESID 26 (V): 0.802 -0.390 0.651 2.813 -1.028 0.266 RESID 27 (K): -2.143 0.447 1.616 -0.481 1.641 -0.020 RESID 28 (A): 1.775 0.151 1.111 0.175 -0.552 0.331 RESID 29 (K): 2.084 0.186 1.161 0.444 1.153 0.325 RESID 30 (I): 1.402 -0.152 0.900 1.394 -0.489 1.010 RESID 31 (Q): 3.146 -0.064 0.300 0.760 -0.680 0.733 RESID 32 (D): 0.511 -0.050 -0.502 0.492 -0.255 -0.389 RESID 33 (K): -1.065 -0.136 0.174 0.695 -0.587 -0.085 RESID 34 (E): -1.958 0.101 0.929 -0.642 0.690 0.415 RESID 35 (G): -0.231 ----- -0.900 0.339 ----- 0.687 RESID 36 (I): -1.645 0.240 -0.954 0.451 3.732 -1.655 RESID 37 (P): ----- 0.072 0.493 -0.656 0.134 ----- RESID 38 (P): ----- -0.127 0.884 1.544 1.244 ----- RESID 39 (D): -4.232 0.113 -0.454 -1.124 -0.166 -0.124 RESID 40 (Q): -2.275 0.148 -0.165 -0.799 -0.128 0.352 RESID 41 (Q): 0.396 -0.387 0.667 1.279 1.523 0.133 RESID 42 (R): 0.883 -0.058 -1.015 0.311 -1.444 0.518 RESID 43 (L): 0.313 ----- -0.895 -0.756 2.762 0.074 RESID 44 (I): -0.422 0.150 1.645 -2.116 -0.028 0.923 RESID 45 (F): -2.432 -0.011 -0.067 0.538 0.566 -0.241 RESID 46 (A): 1.366 -0.022 -0.291 -0.286 0.224 0.032 RESID 47 (G): -1.684 ----- -0.292 -0.140 ----- -0.399 RESID 48 (K): 0.722 -0.021 -0.810 -0.220 -0.483 0.135 RESID 49 (Q): -1.314 -0.178 0.479 -0.380 -0.454 -0.015 RESID 50 (L): 0.924 0.093 0.967 0.686 -0.732 0.065 RESID 51 (E): -1.342 0.018 -0.632 0.765 0.150 -0.370 RESID 52 (D): -4.461 -0.033 -1.135 -1.719 0.080 -0.672 RESID 53 (G): 1.612 ----- 0.314 0.100 ----- 1.066 RESID 54 (R): -1.454 0.026 -0.750 -0.895 0.336 -0.172 RESID 55 (T): -4.955 0.364 0.420 -1.371 1.521 -0.345 RESID 56 (L): -3.935 0.181 1.756 0.069 -1.025 -0.365 RESID 57 (S): 0.666 0.229 2.378 -0.662 -0.141 0.510 RESID 58 (D): 3.186 -0.086 -0.470 0.726 -0.357 0.090 RESID 59 (Y): -1.589 0.098 -0.256 0.614 1.865 0.156 RESID 60 (N): 1.368 -0.039 -0.117 0.298 0.336 0.590 RESID 61 (I): -2.211 -0.429 -0.989 0.300 0.076 -1.035 RESID 62 (Q): -1.722 -0.220 0.131 0.106 0.941 -0.413 RESID 63 (K): 0.765 -0.183 -1.148 0.472 0.464 -0.022 RESID 64 (E): -7.292 -0.359 -0.019 0.429 -3.184 0.321 RESID 65 (S): 0.834 -0.073 -2.062 1.783 0.236 0.123 RESID 66 (T): -4.083 0.237 -0.370 -0.871 0.634 0.089 RESID 67 (L): 0.176 0.259 -0.207 0.285 0.425 0.368 RESID 68 (H): -2.670 -0.421 -1.039 0.764 -2.655 0.605 RESID 69 (L): 3.585 0.142 0.947 -0.527 -0.956 1.112 RESID 70 (V): 1.520 -0.031 -0.503 -0.073 1.323 1.271 RESID 71 (L): -2.954 0.207 -0.239 0.662 0.232 -0.594 RESID 72 (R): -1.055 0.102 -1.134 -1.135 3.144 -0.047 DATA CS_STAT_INFO N RMS: 2.537 ppm Count: 68 Average Difference: 1.004 +/- 2.347 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 74 Average Difference: -0.081 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.910 ppm Count: 71 Average Difference: -0.074 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 0.902 ppm Count: 71 Average Difference: 0.019 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 67 Average Difference: -0.140 +/- 1.201 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 68 Average Difference: -0.136 +/- 0.564 ppm ############################################################################ For conformer 98: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.900 2.320 RESID 2 (Q): HA 5.249 5.249 5.170 0.079 RESID 2 (Q): C 175.920 175.920 175.008 0.912 RESID 2 (Q): CA 55.080 55.080 54.418 0.662 RESID 2 (Q): CB 30.760 30.760 30.961 -0.201 RESID 2 (Q): H 8.900 8.900 8.325 0.575 RESID 3 (I): N 115.340 115.340 117.134 -1.794 RESID 3 (I): HA 4.213 4.213 4.268 -0.055 RESID 3 (I): C 172.450 172.450 173.405 -0.955 RESID 3 (I): CA 59.570 59.570 59.263 0.307 RESID 3 (I): CB 42.210 42.210 40.890 1.320 RESID 3 (I): H 8.320 8.320 8.461 -0.141 RESID 4 (F): N 118.110 118.110 121.810 -3.700 RESID 4 (F): HA 5.630 5.630 5.443 0.187 RESID 4 (F): C 175.320 175.320 175.427 -0.107 RESID 4 (F): CA 55.210 55.210 55.636 -0.426 RESID 4 (F): CB 41.480 41.480 41.385 0.095 RESID 4 (F): H 8.610 8.610 8.722 -0.112 RESID 5 (V): N 121.000 121.000 122.201 -1.201 RESID 5 (V): HA 4.725 4.725 4.663 0.062 RESID 5 (V): C 174.870 174.870 174.899 -0.029 RESID 5 (V): CA 60.620 60.620 61.561 -0.941 RESID 5 (V): CB 34.230 34.230 33.646 0.584 RESID 5 (V): H 9.300 9.300 9.272 0.028 RESID 6 (K): N 127.520 127.520 128.612 -1.092 RESID 6 (K): HA 5.367 5.367 5.276 0.091 RESID 6 (K): C 177.140 177.140 176.596 0.544 RESID 6 (K): CA 54.520 54.520 54.655 -0.135 RESID 6 (K): CB 35.050 35.050 34.836 0.214 RESID 6 (K): H 8.820 8.820 8.762 0.058 RESID 7 (T): N 115.400 115.400 118.980 -3.580 RESID 7 (T): HA 4.970 4.970 4.574 0.396 RESID 7 (T): C 176.910 176.910 176.198 0.712 RESID 7 (T): CA 60.470 60.470 60.347 0.123 RESID 7 (T): CB 70.630 70.630 69.975 0.655 RESID 7 (T): H 8.730 8.730 8.440 0.290 RESID 8 (L): N 121.330 121.330 121.485 -0.155 RESID 8 (L): HA 4.310 4.310 4.148 0.162 RESID 8 (L): C 178.800 178.800 178.040 0.760 RESID 8 (L): CA 57.580 57.580 57.870 -0.289 RESID 8 (L): CB 41.970 41.970 42.079 -0.109 RESID 8 (L): H 9.100 9.100 8.815 0.285 RESID 9 (T): N 105.590 105.590 107.043 -1.453 RESID 9 (T): HA 4.428 4.428 4.294 0.134 RESID 9 (T): C 175.520 175.520 175.712 -0.192 RESID 9 (T): CA 61.400 61.400 61.421 -0.021 RESID 9 (T): CB 69.140 69.140 68.556 0.584 RESID 9 (T): H 7.630 7.630 7.828 -0.198 RESID 10 (G): N 108.890 108.890 110.706 -1.816 RESID 10 (G): C 174.070 174.070 174.599 -0.529 RESID 10 (G): CA 45.460 45.460 45.837 -0.377 RESID 10 (G): H 7.810 7.810 7.764 0.046 RESID 11 (K): N 121.600 121.600 120.055 1.545 RESID 11 (K): HA 4.361 4.361 4.604 -0.243 RESID 11 (K): C 175.940 175.940 175.771 0.169 RESID 11 (K): CA 56.280 56.280 54.294 1.986 RESID 11 (K): CB 33.200 33.200 33.293 -0.093 RESID 11 (K): H 7.280 7.280 7.772 -0.492 RESID 12 (T): N 120.440 120.440 120.185 0.255 RESID 12 (T): HA 5.046 5.046 4.890 0.156 RESID 12 (T): C 174.320 174.320 174.150 0.170 RESID 12 (T): CA 62.390 62.390 61.863 0.527 RESID 12 (T): CB 69.910 69.910 68.609 1.301 RESID 12 (T): H 8.650 8.650 8.504 0.146 RESID 13 (I): N 127.110 127.110 129.414 -2.304 RESID 13 (I): HA 4.544 4.544 4.268 0.276 RESID 13 (I): C 175.220 175.220 175.367 -0.147 RESID 13 (I): CA 59.980 59.980 60.904 -0.924 RESID 13 (I): CB 40.950 40.950 39.114 1.836 RESID 13 (I): H 9.450 9.450 8.954 0.496 RESID 14 (T): N 121.520 121.520 123.968 -2.448 RESID 14 (T): HA 4.964 4.964 4.747 0.217 RESID 14 (T): C 173.790 173.790 174.010 -0.220 RESID 14 (T): CA 61.940 61.940 62.699 -0.759 RESID 14 (T): CB 69.650 69.650 69.453 0.197 RESID 14 (T): H 8.710 8.710 8.655 0.055 RESID 15 (L): N 124.800 124.800 129.154 -4.354 RESID 15 (L): HA 4.780 4.780 4.647 0.133 RESID 15 (L): C 174.670 174.670 175.123 -0.453 RESID 15 (L): CA 52.830 52.830 53.730 -0.900 RESID 15 (L): CB 47.070 47.070 45.063 2.007 RESID 15 (L): H 8.710 8.710 8.768 -0.059 RESID 16 (E): N 122.160 122.160 124.127 -1.967 RESID 16 (E): HA 4.917 4.917 4.753 0.164 RESID 16 (E): C 175.860 175.860 175.564 0.296 RESID 16 (E): CA 54.820 54.820 55.190 -0.370 RESID 16 (E): CB 29.450 29.450 29.491 -0.042 RESID 16 (E): H 8.140 8.140 8.561 -0.421 RESID 17 (V): N 117.210 117.210 118.464 -1.254 RESID 17 (V): HA 4.714 4.714 4.559 0.155 RESID 17 (V): C 174.160 174.160 175.074 -0.914 RESID 17 (V): CA 58.430 58.430 59.242 -0.812 RESID 17 (V): CB 36.400 36.400 34.295 2.105 RESID 17 (V): H 8.900 8.900 7.975 0.925 RESID 18 (E): N 118.990 118.990 123.593 -4.603 RESID 18 (E): HA 5.079 5.079 4.859 0.220 RESID 18 (E): C 176.160 176.160 175.599 0.561 RESID 18 (E): CA 52.720 52.720 52.346 0.374 RESID 18 (E): CB 30.310 30.310 31.834 -1.524 RESID 18 (E): H 8.640 8.640 8.223 0.417 RESID 19 (P): HA 4.141 4.141 4.269 -0.128 RESID 19 (P): C 175.310 175.310 177.505 -2.195 RESID 19 (P): CA 65.470 65.470 65.237 0.232 RESID 19 (P): CB 31.950 31.950 31.921 0.029 RESID 20 (S): N 103.400 103.400 110.941 -7.541 RESID 20 (S): HA 4.370 4.370 4.274 0.096 RESID 20 (S): C 174.660 174.660 174.196 0.464 RESID 20 (S): CA 57.400 57.400 58.918 -1.518 RESID 20 (S): CB 63.370 63.370 62.884 0.486 RESID 20 (S): H 7.040 7.040 7.933 -0.893 RESID 21 (D): N 123.480 123.480 123.900 -0.420 RESID 21 (D): HA 4.695 4.695 4.527 0.168 RESID 21 (D): C 176.360 176.360 175.941 0.419 RESID 21 (D): CA 55.700 55.700 55.699 0.001 RESID 21 (D): CB 40.800 40.800 41.219 -0.419 RESID 21 (D): H 8.030 8.030 7.696 0.334 RESID 22 (T): N 108.800 108.800 114.693 -5.893 RESID 22 (T): HA 4.920 4.920 4.502 0.418 RESID 22 (T): C 176.750 176.750 176.007 0.743 RESID 22 (T): CA 59.690 59.690 62.031 -2.341 RESID 22 (T): CB 71.200 71.200 69.602 1.598 RESID 22 (T): H 7.900 7.900 8.307 -0.407 RESID 23 (I): N 121.190 121.190 122.890 -1.700 RESID 23 (I): HA 3.657 3.657 3.669 -0.012 RESID 23 (I): C 179.040 179.040 177.562 1.478 RESID 23 (I): CA 62.260 62.260 62.475 -0.215 RESID 23 (I): CB 34.350 34.350 36.086 -1.736 RESID 23 (I): H 8.560 8.560 8.825 -0.265 RESID 24 (E): N 120.830 120.830 120.730 0.100 RESID 24 (E): HA 3.917 3.917 3.781 0.136 RESID 24 (E): C 178.640 178.640 178.698 -0.058 RESID 24 (E): CA 60.220 60.220 60.280 -0.060 RESID 24 (E): CB 28.280 28.280 29.215 -0.935 RESID 24 (E): H 9.760 9.760 8.182 1.578 RESID 25 (N): N 120.570 120.570 116.895 3.675 RESID 25 (N): HA 4.525 4.525 4.491 0.034 RESID 25 (N): C 178.380 178.380 177.942 0.438 RESID 25 (N): CA 56.060 56.060 56.317 -0.257 RESID 25 (N): CB 38.450 38.450 38.091 0.359 RESID 25 (N): H 7.920 7.920 8.372 -0.452 RESID 26 (V): N 121.710 121.710 120.384 1.326 RESID 26 (V): HA 3.397 3.397 3.644 -0.247 RESID 26 (V): C 177.950 177.950 177.794 0.156 RESID 26 (V): CA 67.660 67.660 66.540 1.120 RESID 26 (V): CB 30.840 30.840 31.946 -1.106 RESID 26 (V): H 8.070 8.070 7.547 0.523 RESID 27 (K): N 118.860 118.860 120.178 -1.318 RESID 27 (K): HA 4.580 4.580 4.199 0.381 RESID 27 (K): C 180.550 180.550 179.179 1.371 RESID 27 (K): CA 59.250 59.250 59.315 -0.065 RESID 27 (K): CB 33.730 33.730 32.160 1.570 RESID 27 (K): H 8.560 8.560 7.855 0.705 RESID 28 (A): N 123.440 123.440 123.789 -0.349 RESID 28 (A): HA 4.160 4.160 3.923 0.237 RESID 28 (A): C 180.300 180.300 178.893 1.407 RESID 28 (A): CA 55.370 55.370 55.544 -0.174 RESID 28 (A): CB 17.710 17.710 18.209 -0.499 RESID 28 (A): H 8.060 8.060 8.551 -0.491 RESID 29 (K): N 119.940 119.940 119.385 0.555 RESID 29 (K): HA 4.207 4.207 3.994 0.213 RESID 29 (K): C 180.320 180.320 179.419 0.901 RESID 29 (K): CA 59.650 59.650 59.474 0.176 RESID 29 (K): CB 33.290 33.290 32.337 0.953 RESID 29 (K): H 7.850 7.850 7.696 0.154 RESID 30 (I): N 121.080 121.080 119.426 1.654 RESID 30 (I): HA 3.507 3.507 3.620 -0.113 RESID 30 (I): C 178.310 178.310 177.492 0.818 RESID 30 (I): CA 66.150 66.150 64.863 1.287 RESID 30 (I): CB 36.800 36.800 37.552 -0.752 RESID 30 (I): H 8.280 8.280 8.425 -0.145 RESID 31 (Q): N 123.490 123.490 120.774 2.716 RESID 31 (Q): HA 3.829 3.829 3.886 -0.057 RESID 31 (Q): C 178.890 178.890 178.078 0.812 RESID 31 (Q): CA 60.000 60.000 59.403 0.597 RESID 31 (Q): CB 27.720 27.720 28.285 -0.565 RESID 31 (Q): H 8.580 8.580 7.909 0.671 RESID 32 (D): N 119.360 119.360 118.957 0.403 RESID 32 (D): HA 4.354 4.354 4.362 -0.008 RESID 32 (D): C 177.250 177.250 177.855 -0.605 RESID 32 (D): CA 57.190 57.190 56.849 0.341 RESID 32 (D): CB 40.580 40.580 40.557 0.023 RESID 32 (D): H 8.010 8.010 8.253 -0.243 RESID 33 (K): N 115.130 115.130 118.526 -3.396 RESID 33 (K): HA 4.337 4.337 4.294 0.043 RESID 33 (K): C 177.870 177.870 178.412 -0.542 RESID 33 (K): CA 58.050 58.050 57.639 0.411 RESID 33 (K): CB 34.170 34.170 33.232 0.938 RESID 33 (K): H 7.430 7.430 7.576 -0.146 RESID 34 (E): N 113.870 113.870 115.820 -1.950 RESID 34 (E): HA 4.625 4.625 4.470 0.155 RESID 34 (E): C 177.840 177.840 176.881 0.959 RESID 34 (E): CA 55.170 55.170 55.807 -0.637 RESID 34 (E): CB 32.660 32.660 30.821 1.839 RESID 34 (E): H 8.740 8.740 7.976 0.764 RESID 35 (G): N 108.650 108.650 109.354 -0.704 RESID 35 (G): C 173.960 173.960 174.636 -0.676 RESID 35 (G): CA 46.080 46.080 45.841 0.239 RESID 35 (G): H 8.530 8.530 8.215 0.315 RESID 36 (I): N 119.880 119.880 121.310 -1.430 RESID 36 (I): HA 4.445 4.445 4.339 0.106 RESID 36 (I): C 173.590 173.590 174.504 -0.914 RESID 36 (I): CA 57.750 57.750 57.104 0.646 RESID 36 (I): CB 40.580 40.580 36.928 3.652 RESID 36 (I): H 6.150 6.150 7.717 -1.567 RESID 37 (P): HA 4.634 4.634 4.773 -0.139 RESID 37 (P): C 176.940 176.940 176.216 0.724 RESID 37 (P): CA 61.660 61.660 61.409 0.251 RESID 37 (P): CB 31.850 31.850 31.705 0.145 RESID 38 (P): HA 4.117 4.117 4.255 -0.138 RESID 38 (P): C 178.320 178.320 178.756 -0.436 RESID 38 (P): CA 66.260 66.260 65.460 0.800 RESID 38 (P): CB 32.890 32.890 31.881 1.009 RESID 39 (D): N 113.380 113.380 117.096 -3.716 RESID 39 (D): HA 4.430 4.430 4.350 0.080 RESID 39 (D): C 177.090 177.090 177.733 -0.643 RESID 39 (D): CA 55.640 55.640 56.991 -1.351 RESID 39 (D): CB 39.540 39.540 40.469 -0.929 RESID 39 (D): H 8.550 8.550 8.720 -0.170 RESID 40 (Q): N 116.780 116.780 115.870 0.910 RESID 40 (Q): HA 4.464 4.464 4.325 0.139 RESID 40 (Q): C 175.380 175.380 175.929 -0.549 RESID 40 (Q): CA 55.640 55.640 56.093 -0.452 RESID 40 (Q): CB 30.140 30.140 30.020 0.120 RESID 40 (Q): H 7.820 7.820 7.882 -0.062 RESID 41 (Q): N 117.720 117.720 120.136 -2.416 RESID 41 (Q): HA 4.244 4.244 4.792 -0.548 RESID 41 (Q): C 176.300 176.300 175.354 0.946 RESID 41 (Q): CA 56.470 56.470 56.124 0.346 RESID 41 (Q): CB 31.650 31.650 30.010 1.640 RESID 41 (Q): H 7.480 7.480 7.572 -0.092 RESID 42 (R): N 122.680 122.680 122.795 -0.115 RESID 42 (R): HA 4.500 4.500 4.658 -0.158 RESID 42 (R): C 174.050 174.050 174.600 -0.550 RESID 42 (R): CA 55.050 55.050 54.834 0.215 RESID 42 (R): CB 31.750 31.750 33.439 -1.689 RESID 42 (R): H 8.530 8.530 8.758 -0.228 RESID 43 (L): N 124.040 124.040 122.629 1.411 RESID 43 (L): C 175.290 175.290 175.596 -0.306 RESID 43 (L): CA 52.980 52.980 53.470 -0.490 RESID 43 (L): CB 45.790 45.790 44.685 1.105 RESID 43 (L): H 8.820 8.820 8.658 0.162 RESID 44 (I): N 121.920 121.920 120.426 1.494 RESID 44 (I): HA 4.992 4.992 4.918 0.074 RESID 44 (I): C 176.060 176.060 174.408 1.652 RESID 44 (I): CA 58.980 58.980 60.497 -1.517 RESID 44 (I): CB 41.420 41.420 41.870 -0.450 RESID 44 (I): H 9.030 9.030 8.214 0.815 RESID 45 (F): N 125.390 125.390 127.715 -2.325 RESID 45 (F): HA 5.045 5.045 5.151 -0.106 RESID 45 (F): C 174.470 174.470 174.442 0.028 RESID 45 (F): CA 57.020 57.020 56.557 0.463 RESID 45 (F): CB 43.760 43.760 43.225 0.535 RESID 45 (F): H 8.830 8.830 8.599 0.231 RESID 46 (A): N 132.200 132.200 129.868 2.332 RESID 46 (A): HA 3.690 3.690 3.659 0.031 RESID 46 (A): C 177.290 177.290 177.551 -0.261 RESID 46 (A): CA 52.540 52.540 52.961 -0.421 RESID 46 (A): CB 16.570 16.570 16.473 0.097 RESID 46 (A): H 8.810 8.810 8.920 -0.110 RESID 47 (G): N 102.340 102.340 103.477 -1.137 RESID 47 (G): C 173.810 173.810 174.509 -0.699 RESID 47 (G): CA 45.350 45.350 45.403 -0.053 RESID 47 (G): H 8.130 8.130 8.567 -0.437 RESID 48 (K): N 121.570 121.570 121.970 -0.400 RESID 48 (K): HA 4.622 4.622 4.518 0.104 RESID 48 (K): C 174.700 174.700 175.499 -0.799 RESID 48 (K): CA 54.550 54.550 54.932 -0.382 RESID 48 (K): CB 34.530 34.530 33.445 1.085 RESID 48 (K): H 7.980 7.980 7.843 0.137 RESID 49 (Q): N 122.410 122.410 126.372 -3.962 RESID 49 (Q): HA 4.560 4.560 4.555 0.005 RESID 49 (Q): C 175.670 175.670 175.766 -0.096 RESID 49 (Q): CA 55.740 55.740 55.810 -0.070 RESID 49 (Q): CB 29.000 29.000 29.302 -0.301 RESID 49 (Q): H 8.600 8.600 8.727 -0.127 RESID 50 (L): N 125.520 125.520 126.878 -1.358 RESID 50 (L): HA 4.090 4.090 4.048 0.042 RESID 50 (L): C 176.660 176.660 176.118 0.542 RESID 50 (L): CA 54.240 54.240 54.236 0.004 RESID 50 (L): CB 41.570 41.570 42.194 -0.624 RESID 50 (L): H 8.530 8.530 8.531 -0.001 RESID 51 (E): N 122.940 122.940 120.885 2.055 RESID 51 (E): HA 4.488 4.488 4.442 0.046 RESID 51 (E): C 175.870 175.870 176.184 -0.314 RESID 51 (E): CA 55.960 55.960 55.210 0.750 RESID 51 (E): CB 31.570 31.570 31.973 -0.403 RESID 51 (E): H 8.400 8.400 8.288 0.112 RESID 52 (D): N 120.030 120.030 126.933 -6.903 RESID 52 (D): HA 4.359 4.359 4.453 -0.094 RESID 52 (D): C 177.330 177.330 176.874 0.456 RESID 52 (D): CA 56.960 56.960 56.889 0.071 RESID 52 (D): CB 40.850 40.850 41.017 -0.167 RESID 52 (D): H 8.160 8.160 8.899 -0.739 RESID 53 (G): N 106.660 106.660 105.683 0.977 RESID 53 (G): C 174.870 174.870 174.416 0.454 RESID 53 (G): CA 45.170 45.170 44.947 0.223 RESID 53 (G): H 9.390 9.390 7.761 1.629 RESID 54 (R): N 119.050 119.050 121.254 -2.204 RESID 54 (R): HA 4.695 4.695 4.706 -0.011 RESID 54 (R): C 175.350 175.350 175.422 -0.072 RESID 54 (R): CA 54.390 54.390 52.861 1.528 RESID 54 (R): CB 32.650 32.650 31.263 1.387 RESID 54 (R): H 7.460 7.460 7.828 -0.368 RESID 55 (T): N 108.400 108.400 110.346 -1.946 RESID 55 (T): HA 5.240 5.240 5.218 0.022 RESID 55 (T): C 176.560 176.560 176.180 0.380 RESID 55 (T): CA 59.690 59.690 59.548 0.142 RESID 55 (T): CB 72.260 72.260 71.825 0.435 RESID 55 (T): H 8.730 8.730 8.642 0.088 RESID 56 (L): N 117.920 117.920 120.673 -2.753 RESID 56 (L): HA 4.060 4.060 4.057 0.003 RESID 56 (L): C 180.810 180.810 178.840 1.970 RESID 56 (L): CA 58.710 58.710 57.666 1.044 RESID 56 (L): CB 40.370 40.370 41.603 -1.233 RESID 56 (L): H 8.140 8.140 8.412 -0.272 RESID 57 (S): N 113.330 113.330 115.607 -2.277 RESID 57 (S): HA 4.370 4.370 4.169 0.201 RESID 57 (S): C 178.310 178.310 176.842 1.468 RESID 57 (S): CA 61.080 61.080 62.015 -0.935 RESID 57 (S): CB 62.530 62.530 62.470 0.060 RESID 57 (S): H 8.470 8.470 7.907 0.564 RESID 58 (D): N 124.190 124.190 122.802 1.388 RESID 58 (D): HA 4.296 4.296 4.413 -0.117 RESID 58 (D): C 177.400 177.400 176.480 0.920 RESID 58 (D): CA 57.180 57.180 57.099 0.081 RESID 58 (D): CB 40.100 40.100 40.863 -0.763 RESID 58 (D): H 7.930 7.930 7.987 -0.057 RESID 59 (Y): N 115.510 115.510 114.584 0.926 RESID 59 (Y): HA 4.670 4.670 4.690 -0.020 RESID 59 (Y): C 174.700 174.700 175.159 -0.459 RESID 59 (Y): CA 58.250 58.250 57.289 0.961 RESID 59 (Y): CB 40.070 40.070 38.300 1.770 RESID 59 (Y): H 7.250 7.250 7.478 -0.228 RESID 60 (N): N 115.900 115.900 118.085 -2.185 RESID 60 (N): HA 4.355 4.355 4.375 -0.020 RESID 60 (N): C 174.340 174.340 174.464 -0.124 RESID 60 (N): CA 54.120 54.120 54.255 -0.135 RESID 60 (N): CB 37.410 37.410 37.253 0.157 RESID 60 (N): H 8.150 8.150 8.027 0.123 RESID 61 (I): N 118.600 118.600 119.330 -0.730 RESID 61 (I): HA 3.393 3.393 3.853 -0.460 RESID 61 (I): C 174.610 174.610 175.211 -0.601 RESID 61 (I): CA 62.420 62.420 61.532 0.888 RESID 61 (I): CB 36.740 36.740 37.159 -0.419 RESID 61 (I): H 7.250 7.250 7.854 -0.605 RESID 62 (Q): N 124.740 124.740 125.290 -0.550 RESID 62 (Q): HA 4.506 4.506 4.778 -0.272 RESID 62 (Q): C 175.970 175.970 175.694 0.276 RESID 62 (Q): CA 53.660 53.660 53.374 0.286 RESID 62 (Q): CB 31.650 31.650 31.660 -0.010 RESID 62 (Q): H 7.610 7.610 7.970 -0.360 RESID 63 (K): N 120.300 120.300 121.397 -1.097 RESID 63 (K): HA 4.001 4.001 4.036 -0.035 RESID 63 (K): C 175.810 175.810 176.905 -1.095 RESID 63 (K): CA 57.790 57.790 57.575 0.215 RESID 63 (K): CB 32.650 32.650 31.322 1.328 RESID 63 (K): H 8.490 8.490 8.668 -0.178 RESID 64 (E): N 113.950 113.950 119.711 -5.761 RESID 64 (E): HA 3.465 3.465 3.683 -0.218 RESID 64 (E): C 175.250 175.250 175.805 -0.555 RESID 64 (E): CA 57.890 57.890 57.456 0.434 RESID 64 (E): CB 25.900 25.900 27.505 -1.605 RESID 64 (E): H 9.280 9.280 8.686 0.594 RESID 65 (S): N 114.730 114.730 114.310 0.420 RESID 65 (S): HA 4.640 4.640 4.509 0.131 RESID 65 (S): C 172.160 172.160 173.906 -1.746 RESID 65 (S): CA 60.890 60.890 59.790 1.100 RESID 65 (S): CB 64.910 64.910 64.313 0.597 RESID 65 (S): H 7.670 7.670 7.558 0.112 RESID 66 (T): N 117.110 117.110 117.060 0.050 RESID 66 (T): HA 5.270 5.270 5.255 0.015 RESID 66 (T): C 173.950 173.950 173.285 0.665 RESID 66 (T): CA 62.340 62.340 61.747 0.593 RESID 66 (T): CB 70.080 70.080 71.005 -0.925 RESID 66 (T): H 8.730 8.730 8.461 0.269 RESID 67 (L): N 127.110 127.110 127.192 -0.082 RESID 67 (L): HA 5.060 5.060 4.975 0.085 RESID 67 (L): C 175.770 175.770 176.046 -0.276 RESID 67 (L): CA 53.900 53.900 53.739 0.162 RESID 67 (L): CB 44.260 44.260 42.934 1.326 RESID 67 (L): H 9.410 9.410 8.388 1.022 RESID 68 (H): N 118.380 118.380 124.194 -5.814 RESID 68 (H): HA 5.240 5.240 4.968 0.272 RESID 68 (H): C 173.150 173.150 175.311 -2.161 RESID 68 (H): CA 55.000 55.000 54.917 0.083 RESID 68 (H): CB 30.530 30.530 28.899 1.631 RESID 68 (H): H 9.230 9.230 9.090 0.140 RESID 69 (L): N 124.460 124.460 128.488 -4.028 RESID 69 (L): HA 5.190 5.190 4.313 0.877 RESID 69 (L): C 175.270 175.270 175.261 0.009 RESID 69 (L): CA 53.890 53.890 55.668 -1.778 RESID 69 (L): CB 44.380 44.380 41.227 3.153 RESID 69 (L): H 8.340 8.340 7.941 0.399 RESID 70 (V): N 126.940 126.940 127.881 -0.941 RESID 70 (V): HA 4.350 4.350 4.393 -0.043 RESID 70 (V): C 174.000 174.000 174.948 -0.948 RESID 70 (V): CA 60.800 60.800 60.956 -0.156 RESID 70 (V): CB 34.910 34.910 34.764 0.146 RESID 70 (V): H 9.200 9.200 8.878 0.322 RESID 71 (L): N 123.130 123.130 119.161 3.969 RESID 71 (L): HA 5.060 5.060 5.144 -0.084 RESID 71 (L): C 177.830 177.830 176.268 1.562 RESID 71 (L): CA 53.940 53.940 52.870 1.070 RESID 71 (L): CB 42.850 42.850 45.809 -2.959 RESID 71 (L): H 8.120 8.120 8.126 -0.006 RESID 72 (R): N 123.490 123.490 121.317 2.173 RESID 72 (R): HA 4.301 4.301 4.403 -0.102 RESID 72 (R): C 175.350 175.350 175.796 -0.446 RESID 72 (R): CA 55.610 55.610 55.954 -0.344 RESID 72 (R): CB 31.350 31.350 31.309 0.041 RESID 72 (R): H 8.580 8.580 7.999 0.581 N HA C CA CB H RESID 3 (I): -1.794 -0.055 -0.955 0.307 1.320 -0.141 RESID 4 (F): -3.700 0.187 -0.107 -0.426 0.095 -0.112 RESID 5 (V): -1.201 0.062 -0.029 -0.941 0.584 0.028 RESID 6 (K): -1.092 0.091 0.544 -0.135 0.214 0.058 RESID 7 (T): -3.580 0.396 0.712 0.123 0.655 0.290 RESID 8 (L): -0.155 0.162 0.760 -0.289 -0.109 0.285 RESID 9 (T): -1.453 0.134 -0.192 -0.021 0.584 -0.198 RESID 10 (G): -1.816 ----- -0.529 -0.377 ----- 0.046 RESID 11 (K): 1.545 -0.243 0.169 1.986 -0.093 -0.492 RESID 12 (T): 0.255 0.156 0.170 0.527 1.301 0.146 RESID 13 (I): -2.304 0.276 -0.147 -0.924 1.836 0.496 RESID 14 (T): -2.448 0.217 -0.220 -0.759 0.197 0.055 RESID 15 (L): -4.354 0.133 -0.453 -0.900 2.007 -0.059 RESID 16 (E): -1.967 0.164 0.296 -0.370 -0.042 -0.421 RESID 17 (V): -1.254 0.155 -0.914 -0.812 2.105 0.925 RESID 18 (E): -4.603 0.220 0.561 0.374 -1.524 0.417 RESID 19 (P): ----- -0.128 -2.195 0.232 0.029 ----- RESID 20 (S): -7.541 0.096 0.464 -1.518 0.486 -0.893 RESID 21 (D): -0.420 0.168 0.419 0.001 -0.419 0.334 RESID 22 (T): -5.893 0.418 0.743 -2.341 1.598 -0.407 RESID 23 (I): -1.700 -0.012 1.478 -0.215 -1.736 -0.265 RESID 24 (E): 0.100 0.136 -0.058 -0.060 -0.935 1.578 RESID 25 (N): 3.675 0.034 0.438 -0.257 0.359 -0.452 RESID 26 (V): 1.326 -0.247 0.156 1.120 -1.106 0.523 RESID 27 (K): -1.318 0.381 1.371 -0.065 1.570 0.705 RESID 28 (A): -0.349 0.237 1.407 -0.174 -0.499 -0.491 RESID 29 (K): 0.555 0.213 0.901 0.176 0.953 0.154 RESID 30 (I): 1.654 -0.113 0.818 1.287 -0.752 -0.145 RESID 31 (Q): 2.716 -0.057 0.812 0.597 -0.565 0.671 RESID 32 (D): 0.403 -0.008 -0.605 0.341 0.023 -0.243 RESID 33 (K): -3.396 0.043 -0.542 0.411 0.938 -0.146 RESID 34 (E): -1.950 0.155 0.959 -0.637 1.839 0.764 RESID 35 (G): -0.704 ----- -0.676 0.239 ----- 0.315 RESID 36 (I): -1.430 0.106 -0.914 0.646 3.652 -1.567 RESID 37 (P): ----- -0.139 0.724 0.251 0.145 ----- RESID 38 (P): ----- -0.138 -0.436 0.800 1.009 ----- RESID 39 (D): -3.716 0.080 -0.643 -1.351 -0.929 -0.170 RESID 40 (Q): 0.910 0.139 -0.549 -0.452 0.120 -0.062 RESID 41 (Q): -2.416 -0.548 0.946 0.346 1.640 -0.092 RESID 42 (R): -0.115 -0.158 -0.550 0.215 -1.689 -0.228 RESID 43 (L): 1.411 ----- -0.306 -0.490 1.105 0.162 RESID 44 (I): 1.494 0.074 1.652 -1.517 -0.450 0.815 RESID 45 (F): -2.325 -0.106 0.028 0.463 0.535 0.231 RESID 46 (A): 2.332 0.031 -0.261 -0.421 0.097 -0.110 RESID 47 (G): -1.137 ----- -0.699 -0.053 ----- -0.437 RESID 48 (K): -0.400 0.104 -0.799 -0.382 1.085 0.137 RESID 49 (Q): -3.962 0.005 -0.096 -0.070 -0.301 -0.127 RESID 50 (L): -1.358 0.042 0.542 0.004 -0.624 -0.001 RESID 51 (E): 2.055 0.046 -0.314 0.750 -0.403 0.112 RESID 52 (D): -6.903 -0.094 0.456 0.071 -0.167 -0.739 RESID 53 (G): 0.977 ----- 0.454 0.223 ----- 1.629 RESID 54 (R): -2.204 -0.011 -0.072 1.528 1.387 -0.368 RESID 55 (T): -1.946 0.022 0.380 0.142 0.435 0.088 RESID 56 (L): -2.753 0.003 1.970 1.044 -1.233 -0.272 RESID 57 (S): -2.277 0.201 1.468 -0.935 0.060 0.564 RESID 58 (D): 1.388 -0.117 0.920 0.081 -0.763 -0.057 RESID 59 (Y): 0.926 -0.020 -0.459 0.961 1.770 -0.228 RESID 60 (N): -2.185 -0.020 -0.124 -0.135 0.157 0.123 RESID 61 (I): -0.730 -0.460 -0.601 0.888 -0.419 -0.605 RESID 62 (Q): -0.550 -0.272 0.276 0.286 -0.010 -0.360 RESID 63 (K): -1.097 -0.035 -1.095 0.215 1.328 -0.178 RESID 64 (E): -5.761 -0.218 -0.555 0.434 -1.605 0.594 RESID 65 (S): 0.420 0.131 -1.746 1.100 0.597 0.112 RESID 66 (T): 0.050 0.015 0.665 0.593 -0.925 0.269 RESID 67 (L): -0.082 0.085 -0.276 0.162 1.326 1.022 RESID 68 (H): -5.814 0.272 -2.161 0.083 1.631 0.140 RESID 69 (L): -4.028 0.877 0.009 -1.778 3.153 0.399 RESID 70 (V): -0.941 -0.043 -0.948 -0.156 0.146 0.322 RESID 71 (L): 3.969 -0.084 1.562 1.070 -2.959 -0.006 RESID 72 (R): 2.173 -0.102 -0.446 -0.344 0.041 0.581 DATA CS_STAT_INFO N RMS: 2.673 ppm Count: 68 Average Difference: 1.125 +/- 2.443 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 74 Average Difference: -0.075 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.843 ppm Count: 71 Average Difference: -0.063 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 0.757 ppm Count: 71 Average Difference: -0.020 +/- 0.762 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 67 Average Difference: -0.293 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 68 Average Difference: -0.082 +/- 0.517 ppm ############################################################################ For conformer 99: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 123.236 -0.016 RESID 2 (Q): HA 5.249 5.249 4.744 0.505 RESID 2 (Q): C 175.920 175.920 174.808 1.112 RESID 2 (Q): CA 55.080 55.080 55.801 -0.721 RESID 2 (Q): CB 30.760 30.760 29.436 1.324 RESID 2 (Q): H 8.900 8.900 8.217 0.683 RESID 3 (I): N 115.340 115.340 115.146 0.194 RESID 3 (I): HA 4.213 4.213 3.993 0.221 RESID 3 (I): C 172.450 172.450 174.124 -1.674 RESID 3 (I): CA 59.570 59.570 59.494 0.076 RESID 3 (I): CB 42.210 42.210 41.076 1.134 RESID 3 (I): H 8.320 8.320 8.687 -0.367 RESID 4 (F): N 118.110 118.110 120.678 -2.568 RESID 4 (F): HA 5.630 5.630 5.386 0.244 RESID 4 (F): C 175.320 175.320 175.487 -0.167 RESID 4 (F): CA 55.210 55.210 54.721 0.489 RESID 4 (F): CB 41.480 41.480 40.187 1.293 RESID 4 (F): H 8.610 8.610 8.144 0.466 RESID 5 (V): N 121.000 121.000 123.328 -2.328 RESID 5 (V): HA 4.725 4.725 4.832 -0.107 RESID 5 (V): C 174.870 174.870 174.966 -0.096 RESID 5 (V): CA 60.620 60.620 61.163 -0.543 RESID 5 (V): CB 34.230 34.230 33.178 1.052 RESID 5 (V): H 9.300 9.300 8.332 0.968 RESID 6 (K): N 127.520 127.520 128.747 -1.227 RESID 6 (K): HA 5.367 5.367 5.311 0.056 RESID 6 (K): C 177.140 177.140 176.491 0.649 RESID 6 (K): CA 54.520 54.520 53.634 0.886 RESID 6 (K): CB 35.050 35.050 35.619 -0.569 RESID 6 (K): H 8.820 8.820 9.190 -0.370 RESID 7 (T): N 115.400 115.400 116.164 -0.764 RESID 7 (T): HA 4.970 4.970 4.712 0.258 RESID 7 (T): C 176.910 176.910 175.843 1.067 RESID 7 (T): CA 60.470 60.470 60.550 -0.080 RESID 7 (T): CB 70.630 70.630 70.710 -0.080 RESID 7 (T): H 8.730 8.730 8.060 0.670 RESID 8 (L): N 121.330 121.330 120.520 0.810 RESID 8 (L): HA 4.310 4.310 4.027 0.283 RESID 8 (L): C 178.800 178.800 178.443 0.357 RESID 8 (L): CA 57.580 57.580 57.718 -0.138 RESID 8 (L): CB 41.970 41.970 41.767 0.203 RESID 8 (L): H 9.100 9.100 8.652 0.448 RESID 9 (T): N 105.590 105.590 106.866 -1.276 RESID 9 (T): HA 4.428 4.428 4.205 0.224 RESID 9 (T): C 175.520 175.520 175.713 -0.193 RESID 9 (T): CA 61.400 61.400 62.678 -1.278 RESID 9 (T): CB 69.140 69.140 68.243 0.897 RESID 9 (T): H 7.630 7.630 7.776 -0.146 RESID 10 (G): N 108.890 108.890 111.097 -2.207 RESID 10 (G): C 174.070 174.070 173.706 0.364 RESID 10 (G): CA 45.460 45.460 45.001 0.459 RESID 10 (G): H 7.810 7.810 7.496 0.314 RESID 11 (K): N 121.600 121.600 121.462 0.138 RESID 11 (K): HA 4.361 4.361 4.327 0.034 RESID 11 (K): C 175.940 175.940 175.782 0.158 RESID 11 (K): CA 56.280 56.280 56.430 -0.150 RESID 11 (K): CB 33.200 33.200 33.335 -0.135 RESID 11 (K): H 7.280 7.280 7.845 -0.565 RESID 12 (T): N 120.440 120.440 121.007 -0.567 RESID 12 (T): HA 5.046 5.046 4.589 0.457 RESID 12 (T): C 174.320 174.320 174.788 -0.468 RESID 12 (T): CA 62.390 62.390 62.855 -0.465 RESID 12 (T): CB 69.910 69.910 69.428 0.482 RESID 12 (T): H 8.650 8.650 8.268 0.382 RESID 13 (I): N 127.110 127.110 127.061 0.049 RESID 13 (I): HA 4.544 4.544 4.420 0.124 RESID 13 (I): C 175.220 175.220 174.455 0.765 RESID 13 (I): CA 59.980 59.980 61.079 -1.099 RESID 13 (I): CB 40.950 40.950 39.829 1.121 RESID 13 (I): H 9.450 9.450 8.192 1.258 RESID 14 (T): N 121.520 121.520 122.494 -0.974 RESID 14 (T): HA 4.964 4.964 5.006 -0.042 RESID 14 (T): C 173.790 173.790 173.596 0.194 RESID 14 (T): CA 61.940 61.940 62.425 -0.485 RESID 14 (T): CB 69.650 69.650 69.656 -0.006 RESID 14 (T): H 8.710 8.710 8.400 0.310 RESID 15 (L): N 124.800 124.800 126.709 -1.909 RESID 15 (L): HA 4.780 4.780 4.704 0.076 RESID 15 (L): C 174.670 174.670 174.730 -0.060 RESID 15 (L): CA 52.830 52.830 54.112 -1.282 RESID 15 (L): CB 47.070 47.070 44.586 2.484 RESID 15 (L): H 8.710 8.710 8.114 0.596 RESID 16 (E): N 122.160 122.160 124.919 -2.759 RESID 16 (E): HA 4.917 4.917 4.407 0.510 RESID 16 (E): C 175.860 175.860 175.282 0.578 RESID 16 (E): CA 54.820 54.820 55.680 -0.860 RESID 16 (E): CB 29.450 29.450 29.490 -0.040 RESID 16 (E): H 8.140 8.140 8.643 -0.503 RESID 17 (V): N 117.210 117.210 119.846 -2.636 RESID 17 (V): HA 4.714 4.714 4.819 -0.105 RESID 17 (V): C 174.160 174.160 175.353 -1.193 RESID 17 (V): CA 58.430 58.430 58.959 -0.529 RESID 17 (V): CB 36.400 36.400 34.774 1.626 RESID 17 (V): H 8.900 8.900 8.150 0.750 RESID 18 (E): N 118.990 118.990 120.810 -1.820 RESID 18 (E): HA 5.079 5.079 4.946 0.133 RESID 18 (E): C 176.160 176.160 175.499 0.661 RESID 18 (E): CA 52.720 52.720 53.003 -0.283 RESID 18 (E): CB 30.310 30.310 32.007 -1.697 RESID 18 (E): H 8.640 8.640 8.494 0.146 RESID 19 (P): HA 4.141 4.141 4.270 -0.129 RESID 19 (P): C 175.310 175.310 177.827 -2.517 RESID 19 (P): CA 65.470 65.470 65.469 0.001 RESID 19 (P): CB 31.950 31.950 31.900 0.050 RESID 20 (S): N 103.400 103.400 109.451 -6.051 RESID 20 (S): HA 4.370 4.370 4.278 0.092 RESID 20 (S): C 174.660 174.660 174.333 0.327 RESID 20 (S): CA 57.400 57.400 59.092 -1.692 RESID 20 (S): CB 63.370 63.370 62.774 0.596 RESID 20 (S): H 7.040 7.040 7.976 -0.936 RESID 21 (D): N 123.480 123.480 124.355 -0.875 RESID 21 (D): HA 4.695 4.695 4.654 0.041 RESID 21 (D): C 176.360 176.360 176.205 0.155 RESID 21 (D): CA 55.700 55.700 55.443 0.257 RESID 21 (D): CB 40.800 40.800 42.000 -1.200 RESID 21 (D): H 8.030 8.030 7.672 0.358 RESID 22 (T): N 108.800 108.800 114.082 -5.282 RESID 22 (T): HA 4.920 4.920 4.468 0.452 RESID 22 (T): C 176.750 176.750 176.644 0.106 RESID 22 (T): CA 59.690 59.690 61.849 -2.159 RESID 22 (T): CB 71.200 71.200 69.922 1.278 RESID 22 (T): H 7.900 7.900 8.542 -0.642 RESID 23 (I): N 121.190 121.190 121.270 -0.080 RESID 23 (I): HA 3.657 3.657 3.719 -0.062 RESID 23 (I): C 179.040 179.040 177.802 1.238 RESID 23 (I): CA 62.260 62.260 63.567 -1.307 RESID 23 (I): CB 34.350 34.350 36.051 -1.701 RESID 23 (I): H 8.560 8.560 9.017 -0.457 RESID 24 (E): N 120.830 120.830 119.100 1.730 RESID 24 (E): HA 3.917 3.917 4.095 -0.178 RESID 24 (E): C 178.640 178.640 178.157 0.483 RESID 24 (E): CA 60.220 60.220 58.539 1.681 RESID 24 (E): CB 28.280 28.280 29.040 -0.760 RESID 24 (E): H 9.760 9.760 8.077 1.683 RESID 25 (N): N 120.570 120.570 119.197 1.373 RESID 25 (N): HA 4.525 4.525 4.440 0.085 RESID 25 (N): C 178.380 178.380 177.899 0.481 RESID 25 (N): CA 56.060 56.060 56.719 -0.659 RESID 25 (N): CB 38.450 38.450 38.285 0.165 RESID 25 (N): H 7.920 7.920 7.625 0.295 RESID 26 (V): N 121.710 121.710 120.804 0.906 RESID 26 (V): HA 3.397 3.397 3.480 -0.083 RESID 26 (V): C 177.950 177.950 177.707 0.243 RESID 26 (V): CA 67.660 67.660 67.169 0.491 RESID 26 (V): CB 30.840 30.840 31.297 -0.457 RESID 26 (V): H 8.070 8.070 7.727 0.343 RESID 27 (K): N 118.860 118.860 120.098 -1.238 RESID 27 (K): HA 4.580 4.580 4.171 0.409 RESID 27 (K): C 180.550 180.550 179.085 1.465 RESID 27 (K): CA 59.250 59.250 59.722 -0.472 RESID 27 (K): CB 33.730 33.730 32.300 1.430 RESID 27 (K): H 8.560 8.560 7.830 0.730 RESID 28 (A): N 123.440 123.440 119.474 3.966 RESID 28 (A): HA 4.160 4.160 4.194 -0.034 RESID 28 (A): C 180.300 180.300 179.437 0.863 RESID 28 (A): CA 55.370 55.370 54.632 0.738 RESID 28 (A): CB 17.710 17.710 18.448 -0.738 RESID 28 (A): H 8.060 8.060 8.029 0.031 RESID 29 (K): N 119.940 119.940 119.748 0.192 RESID 29 (K): HA 4.207 4.207 4.038 0.169 RESID 29 (K): C 180.320 180.320 179.005 1.315 RESID 29 (K): CA 59.650 59.650 59.125 0.525 RESID 29 (K): CB 33.290 33.290 32.235 1.055 RESID 29 (K): H 7.850 7.850 7.545 0.305 RESID 30 (I): N 121.080 121.080 120.743 0.337 RESID 30 (I): HA 3.507 3.507 3.614 -0.107 RESID 30 (I): C 178.310 178.310 177.440 0.870 RESID 30 (I): CA 66.150 66.150 65.425 0.725 RESID 30 (I): CB 36.800 36.800 37.220 -0.420 RESID 30 (I): H 8.280 8.280 8.399 -0.119 RESID 31 (Q): N 123.490 123.490 119.884 3.606 RESID 31 (Q): HA 3.829 3.829 4.010 -0.181 RESID 31 (Q): C 178.890 178.890 177.985 0.905 RESID 31 (Q): CA 60.000 60.000 59.265 0.735 RESID 31 (Q): CB 27.720 27.720 28.375 -0.655 RESID 31 (Q): H 8.580 8.580 8.274 0.306 RESID 32 (D): N 119.360 119.360 118.509 0.851 RESID 32 (D): HA 4.354 4.354 4.440 -0.086 RESID 32 (D): C 177.250 177.250 177.955 -0.705 RESID 32 (D): CA 57.190 57.190 56.353 0.836 RESID 32 (D): CB 40.580 40.580 40.871 -0.291 RESID 32 (D): H 8.010 8.010 7.588 0.422 RESID 33 (K): N 115.130 115.130 118.691 -3.561 RESID 33 (K): HA 4.337 4.337 4.200 0.137 RESID 33 (K): C 177.870 177.870 177.535 0.335 RESID 33 (K): CA 58.050 58.050 57.607 0.443 RESID 33 (K): CB 34.170 34.170 33.305 0.865 RESID 33 (K): H 7.430 7.430 7.758 -0.328 RESID 34 (E): N 113.870 113.870 114.791 -0.921 RESID 34 (E): HA 4.625 4.625 4.486 0.139 RESID 34 (E): C 177.840 177.840 176.680 1.160 RESID 34 (E): CA 55.170 55.170 55.570 -0.400 RESID 34 (E): CB 32.660 32.660 31.704 0.956 RESID 34 (E): H 8.740 8.740 8.031 0.709 RESID 35 (G): N 108.650 108.650 108.306 0.344 RESID 35 (G): C 173.960 173.960 174.997 -1.037 RESID 35 (G): CA 46.080 46.080 46.150 -0.070 RESID 35 (G): H 8.530 8.530 7.716 0.814 RESID 36 (I): N 119.880 119.880 122.016 -2.136 RESID 36 (I): HA 4.445 4.445 4.359 0.086 RESID 36 (I): C 173.590 173.590 174.384 -0.794 RESID 36 (I): CA 57.750 57.750 58.005 -0.255 RESID 36 (I): CB 40.580 40.580 37.700 2.880 RESID 36 (I): H 6.150 6.150 7.775 -1.625 RESID 37 (P): HA 4.634 4.634 4.756 -0.122 RESID 37 (P): C 176.940 176.940 176.144 0.796 RESID 37 (P): CA 61.660 61.660 61.307 0.353 RESID 37 (P): CB 31.850 31.850 31.064 0.785 RESID 38 (P): HA 4.117 4.117 4.237 -0.120 RESID 38 (P): C 178.320 178.320 177.208 1.112 RESID 38 (P): CA 66.260 66.260 65.285 0.975 RESID 38 (P): CB 32.890 32.890 31.844 1.046 RESID 39 (D): N 113.380 113.380 115.756 -2.376 RESID 39 (D): HA 4.430 4.430 4.398 0.032 RESID 39 (D): C 177.090 177.090 177.708 -0.618 RESID 39 (D): CA 55.640 55.640 56.738 -1.098 RESID 39 (D): CB 39.540 39.540 40.111 -0.570 RESID 39 (D): H 8.550 8.550 8.729 -0.179 RESID 40 (Q): N 116.780 116.780 118.713 -1.933 RESID 40 (Q): HA 4.464 4.464 4.462 0.002 RESID 40 (Q): C 175.380 175.380 176.321 -0.941 RESID 40 (Q): CA 55.640 55.640 56.688 -1.048 RESID 40 (Q): CB 30.140 30.140 29.520 0.620 RESID 40 (Q): H 7.820 7.820 7.562 0.258 RESID 41 (Q): N 117.720 117.720 118.681 -0.961 RESID 41 (Q): HA 4.244 4.244 4.492 -0.248 RESID 41 (Q): C 176.300 176.300 175.202 1.098 RESID 41 (Q): CA 56.470 56.470 55.655 0.815 RESID 41 (Q): CB 31.650 31.650 30.267 1.383 RESID 41 (Q): H 7.480 7.480 7.354 0.126 RESID 42 (R): N 122.680 122.680 125.785 -3.105 RESID 42 (R): HA 4.500 4.500 4.577 -0.077 RESID 42 (R): C 174.050 174.050 174.170 -0.120 RESID 42 (R): CA 55.050 55.050 54.937 0.113 RESID 42 (R): CB 31.750 31.750 32.510 -0.760 RESID 42 (R): H 8.530 8.530 8.130 0.400 RESID 43 (L): N 124.040 124.040 129.050 -5.010 RESID 43 (L): C 175.290 175.290 176.049 -0.759 RESID 43 (L): CA 52.980 52.980 53.841 -0.861 RESID 43 (L): CB 45.790 45.790 43.086 2.704 RESID 43 (L): H 8.820 8.820 8.582 0.238 RESID 44 (I): N 121.920 121.920 119.761 2.159 RESID 44 (I): HA 4.992 4.992 4.801 0.191 RESID 44 (I): C 176.060 176.060 173.364 2.696 RESID 44 (I): CA 58.980 58.980 59.535 -0.555 RESID 44 (I): CB 41.420 41.420 42.118 -0.698 RESID 44 (I): H 9.030 9.030 8.862 0.168 RESID 45 (F): N 125.390 125.390 125.589 -0.199 RESID 45 (F): HA 5.045 5.045 4.981 0.064 RESID 45 (F): C 174.470 174.470 174.499 -0.029 RESID 45 (F): CA 57.020 57.020 55.894 1.126 RESID 45 (F): CB 43.760 43.760 42.899 0.861 RESID 45 (F): H 8.830 8.830 9.074 -0.244 RESID 46 (A): N 132.200 132.200 131.106 1.094 RESID 46 (A): HA 3.690 3.690 3.764 -0.074 RESID 46 (A): C 177.290 177.290 177.359 -0.069 RESID 46 (A): CA 52.540 52.540 52.853 -0.313 RESID 46 (A): CB 16.570 16.570 16.148 0.422 RESID 46 (A): H 8.810 8.810 9.279 -0.469 RESID 47 (G): N 102.340 102.340 104.360 -2.020 RESID 47 (G): C 173.810 173.810 174.124 -0.314 RESID 47 (G): CA 45.350 45.350 45.362 -0.012 RESID 47 (G): H 8.130 8.130 8.680 -0.550 RESID 48 (K): N 121.570 121.570 120.453 1.117 RESID 48 (K): HA 4.622 4.622 4.588 0.034 RESID 48 (K): C 174.700 174.700 175.144 -0.444 RESID 48 (K): CA 54.550 54.550 54.528 0.022 RESID 48 (K): CB 34.530 34.530 34.699 -0.169 RESID 48 (K): H 7.980 7.980 7.863 0.117 RESID 49 (Q): N 122.410 122.410 124.493 -2.083 RESID 49 (Q): HA 4.560 4.560 4.214 0.346 RESID 49 (Q): C 175.670 175.670 175.196 0.474 RESID 49 (Q): CA 55.740 55.740 56.597 -0.857 RESID 49 (Q): CB 29.000 29.000 28.909 0.091 RESID 49 (Q): H 8.600 8.600 8.649 -0.049 RESID 50 (L): N 125.520 125.520 127.557 -2.037 RESID 50 (L): HA 4.090 4.090 4.434 -0.344 RESID 50 (L): C 176.660 176.660 176.458 0.202 RESID 50 (L): CA 54.240 54.240 53.871 0.369 RESID 50 (L): CB 41.570 41.570 43.096 -1.526 RESID 50 (L): H 8.530 8.530 8.592 -0.062 RESID 51 (E): N 122.940 122.940 120.512 2.428 RESID 51 (E): HA 4.488 4.488 4.589 -0.101 RESID 51 (E): C 175.870 175.870 176.131 -0.261 RESID 51 (E): CA 55.960 55.960 55.334 0.626 RESID 51 (E): CB 31.570 31.570 32.035 -0.465 RESID 51 (E): H 8.400 8.400 8.361 0.039 RESID 52 (D): N 120.030 120.030 126.186 -6.156 RESID 52 (D): HA 4.359 4.359 4.460 -0.101 RESID 52 (D): C 177.330 177.330 175.874 1.456 RESID 52 (D): CA 56.960 56.960 56.377 0.584 RESID 52 (D): CB 40.850 40.850 41.040 -0.190 RESID 52 (D): H 8.160 8.160 8.756 -0.596 RESID 53 (G): N 106.660 106.660 103.874 2.786 RESID 53 (G): C 174.870 174.870 173.672 1.198 RESID 53 (G): CA 45.170 45.170 44.549 0.621 RESID 53 (G): H 9.390 9.390 8.024 1.366 RESID 54 (R): N 119.050 119.050 122.367 -3.317 RESID 54 (R): HA 4.695 4.695 4.721 -0.026 RESID 54 (R): C 175.350 175.350 174.847 0.503 RESID 54 (R): CA 54.390 54.390 54.340 0.050 RESID 54 (R): CB 32.650 32.650 33.714 -1.064 RESID 54 (R): H 7.460 7.460 7.737 -0.277 RESID 55 (T): N 108.400 108.400 114.155 -5.755 RESID 55 (T): HA 5.240 5.240 5.070 0.170 RESID 55 (T): C 176.560 176.560 175.555 1.005 RESID 55 (T): CA 59.690 59.690 60.149 -0.459 RESID 55 (T): CB 72.260 72.260 71.342 0.918 RESID 55 (T): H 8.730 8.730 8.187 0.543 RESID 56 (L): N 117.920 117.920 121.564 -3.644 RESID 56 (L): HA 4.060 4.060 4.176 -0.116 RESID 56 (L): C 180.810 180.810 178.559 2.251 RESID 56 (L): CA 58.710 58.710 57.667 1.043 RESID 56 (L): CB 40.370 40.370 41.574 -1.204 RESID 56 (L): H 8.140 8.140 8.307 -0.167 RESID 57 (S): N 113.330 113.330 115.812 -2.482 RESID 57 (S): HA 4.370 4.370 4.126 0.244 RESID 57 (S): C 178.310 178.310 176.769 1.541 RESID 57 (S): CA 61.080 61.080 61.511 -0.431 RESID 57 (S): CB 62.530 62.530 62.376 0.154 RESID 57 (S): H 8.470 8.470 7.865 0.605 RESID 58 (D): N 124.190 124.190 122.444 1.746 RESID 58 (D): HA 4.296 4.296 4.374 -0.078 RESID 58 (D): C 177.400 177.400 177.675 -0.275 RESID 58 (D): CA 57.180 57.180 56.703 0.477 RESID 58 (D): CB 40.100 40.100 40.275 -0.175 RESID 58 (D): H 7.930 7.930 7.651 0.279 RESID 59 (Y): N 115.510 115.510 116.370 -0.860 RESID 59 (Y): HA 4.670 4.670 4.510 0.160 RESID 59 (Y): C 174.700 174.700 175.810 -1.110 RESID 59 (Y): CA 58.250 58.250 58.205 0.045 RESID 59 (Y): CB 40.070 40.070 38.212 1.858 RESID 59 (Y): H 7.250 7.250 7.386 -0.136 RESID 60 (N): N 115.900 115.900 117.470 -1.570 RESID 60 (N): HA 4.355 4.355 4.382 -0.027 RESID 60 (N): C 174.340 174.340 174.837 -0.497 RESID 60 (N): CA 54.120 54.120 54.365 -0.245 RESID 60 (N): CB 37.410 37.410 37.466 -0.056 RESID 60 (N): H 8.150 8.150 8.040 0.110 RESID 61 (I): N 118.600 118.600 120.371 -1.771 RESID 61 (I): HA 3.393 3.393 3.689 -0.296 RESID 61 (I): C 174.610 174.610 174.970 -0.360 RESID 61 (I): CA 62.420 62.420 63.075 -0.656 RESID 61 (I): CB 36.740 36.740 37.581 -0.841 RESID 61 (I): H 7.250 7.250 8.182 -0.932 RESID 62 (Q): N 124.740 124.740 125.387 -0.647 RESID 62 (Q): HA 4.506 4.506 4.641 -0.135 RESID 62 (Q): C 175.970 175.970 175.899 0.071 RESID 62 (Q): CA 53.660 53.660 53.551 0.109 RESID 62 (Q): CB 31.650 31.650 31.675 -0.025 RESID 62 (Q): H 7.610 7.610 7.832 -0.222 RESID 63 (K): N 120.300 120.300 120.067 0.233 RESID 63 (K): HA 4.001 4.001 3.973 0.028 RESID 63 (K): C 175.810 175.810 176.738 -0.928 RESID 63 (K): CA 57.790 57.790 57.699 0.091 RESID 63 (K): CB 32.650 32.650 31.895 0.755 RESID 63 (K): H 8.490 8.490 8.321 0.169 RESID 64 (E): N 113.950 113.950 119.075 -5.125 RESID 64 (E): HA 3.465 3.465 2.970 0.495 RESID 64 (E): C 175.250 175.250 175.678 -0.428 RESID 64 (E): CA 57.890 57.890 56.859 1.031 RESID 64 (E): CB 25.900 25.900 28.472 -2.572 RESID 64 (E): H 9.280 9.280 8.622 0.658 RESID 65 (S): N 114.730 114.730 115.465 -0.735 RESID 65 (S): HA 4.640 4.640 4.414 0.226 RESID 65 (S): C 172.160 172.160 173.775 -1.615 RESID 65 (S): CA 60.890 60.890 59.756 1.134 RESID 65 (S): CB 64.910 64.910 63.840 1.070 RESID 65 (S): H 7.670 7.670 7.337 0.333 RESID 66 (T): N 117.110 117.110 117.856 -0.746 RESID 66 (T): HA 5.270 5.270 5.288 -0.018 RESID 66 (T): C 173.950 173.950 173.956 -0.006 RESID 66 (T): CA 62.340 62.340 61.793 0.547 RESID 66 (T): CB 70.080 70.080 70.069 0.011 RESID 66 (T): H 8.730 8.730 8.288 0.442 RESID 67 (L): N 127.110 127.110 126.777 0.333 RESID 67 (L): HA 5.060 5.060 4.541 0.519 RESID 67 (L): C 175.770 175.770 175.769 0.001 RESID 67 (L): CA 53.900 53.900 54.252 -0.351 RESID 67 (L): CB 44.260 44.260 43.160 1.100 RESID 67 (L): H 9.410 9.410 8.543 0.867 RESID 68 (H): N 118.380 118.380 116.968 1.412 RESID 68 (H): HA 5.240 5.240 5.585 -0.345 RESID 68 (H): C 173.150 173.150 174.590 -1.440 RESID 68 (H): CA 55.000 55.000 54.830 0.170 RESID 68 (H): CB 30.530 30.530 32.578 -2.048 RESID 68 (H): H 9.230 9.230 9.026 0.204 RESID 69 (L): N 124.460 124.460 123.375 1.085 RESID 69 (L): HA 5.190 5.190 5.394 -0.204 RESID 69 (L): C 175.270 175.270 174.470 0.800 RESID 69 (L): CA 53.890 53.890 54.644 -0.754 RESID 69 (L): CB 44.380 44.380 44.761 -0.381 RESID 69 (L): H 8.340 8.340 8.160 0.180 RESID 70 (V): N 126.940 126.940 126.497 0.443 RESID 70 (V): HA 4.350 4.350 4.395 -0.045 RESID 70 (V): C 174.000 174.000 174.718 -0.718 RESID 70 (V): CA 60.800 60.800 60.800 -0.000 RESID 70 (V): CB 34.910 34.910 33.625 1.285 RESID 70 (V): H 9.200 9.200 8.095 1.105 RESID 71 (L): N 123.130 123.130 123.103 0.027 RESID 71 (L): HA 5.060 5.060 4.704 0.356 RESID 71 (L): C 177.830 177.830 177.428 0.402 RESID 71 (L): CA 53.940 53.940 54.075 -0.136 RESID 71 (L): CB 42.850 42.850 42.776 0.074 RESID 71 (L): H 8.120 8.120 8.351 -0.231 RESID 72 (R): N 123.490 123.490 124.319 -0.829 RESID 72 (R): HA 4.301 4.301 4.518 -0.217 RESID 72 (R): C 175.350 175.350 175.732 -0.382 RESID 72 (R): CA 55.610 55.610 55.237 0.373 RESID 72 (R): CB 31.350 31.350 30.703 0.647 RESID 72 (R): H 8.580 8.580 8.795 -0.215 N HA C CA CB H RESID 3 (I): 0.194 0.221 -1.674 0.076 1.134 -0.367 RESID 4 (F): -2.568 0.244 -0.167 0.489 1.293 0.466 RESID 5 (V): -2.328 -0.107 -0.096 -0.543 1.052 0.968 RESID 6 (K): -1.227 0.056 0.649 0.886 -0.569 -0.370 RESID 7 (T): -0.764 0.258 1.067 -0.080 -0.080 0.670 RESID 8 (L): 0.810 0.283 0.357 -0.138 0.203 0.448 RESID 9 (T): -1.276 0.224 -0.193 -1.278 0.897 -0.146 RESID 10 (G): -2.207 ----- 0.364 0.459 ----- 0.314 RESID 11 (K): 0.138 0.034 0.158 -0.150 -0.135 -0.565 RESID 12 (T): -0.567 0.457 -0.468 -0.465 0.482 0.382 RESID 13 (I): 0.049 0.124 0.765 -1.099 1.121 1.258 RESID 14 (T): -0.974 -0.042 0.194 -0.485 -0.006 0.310 RESID 15 (L): -1.909 0.076 -0.060 -1.282 2.484 0.596 RESID 16 (E): -2.759 0.510 0.578 -0.860 -0.040 -0.503 RESID 17 (V): -2.636 -0.105 -1.193 -0.529 1.626 0.750 RESID 18 (E): -1.820 0.133 0.661 -0.283 -1.697 0.146 RESID 19 (P): ----- -0.129 -2.517 0.001 0.050 ----- RESID 20 (S): -6.051 0.092 0.327 -1.692 0.596 -0.936 RESID 21 (D): -0.875 0.041 0.155 0.257 -1.200 0.358 RESID 22 (T): -5.282 0.452 0.106 -2.159 1.278 -0.642 RESID 23 (I): -0.080 -0.062 1.238 -1.307 -1.701 -0.457 RESID 24 (E): 1.730 -0.178 0.483 1.681 -0.760 1.683 RESID 25 (N): 1.373 0.085 0.481 -0.659 0.165 0.295 RESID 26 (V): 0.906 -0.083 0.243 0.491 -0.457 0.343 RESID 27 (K): -1.238 0.409 1.465 -0.472 1.430 0.730 RESID 28 (A): 3.966 -0.034 0.863 0.738 -0.738 0.031 RESID 29 (K): 0.192 0.169 1.315 0.525 1.055 0.305 RESID 30 (I): 0.337 -0.107 0.870 0.725 -0.420 -0.119 RESID 31 (Q): 3.606 -0.181 0.905 0.735 -0.655 0.306 RESID 32 (D): 0.851 -0.086 -0.705 0.836 -0.291 0.422 RESID 33 (K): -3.561 0.137 0.335 0.443 0.865 -0.328 RESID 34 (E): -0.921 0.139 1.160 -0.400 0.956 0.709 RESID 35 (G): 0.344 ----- -1.037 -0.070 ----- 0.814 RESID 36 (I): -2.136 0.086 -0.794 -0.255 2.880 -1.625 RESID 37 (P): ----- -0.122 0.796 0.353 0.785 ----- RESID 38 (P): ----- -0.120 1.112 0.975 1.046 ----- RESID 39 (D): -2.376 0.032 -0.618 -1.098 -0.570 -0.179 RESID 40 (Q): -1.933 0.002 -0.941 -1.048 0.620 0.258 RESID 41 (Q): -0.961 -0.248 1.098 0.815 1.383 0.126 RESID 42 (R): -3.105 -0.077 -0.120 0.113 -0.760 0.400 RESID 43 (L): -5.010 ----- -0.759 -0.861 2.704 0.238 RESID 44 (I): 2.159 0.191 2.696 -0.555 -0.698 0.168 RESID 45 (F): -0.199 0.064 -0.029 1.126 0.861 -0.244 RESID 46 (A): 1.094 -0.074 -0.069 -0.313 0.422 -0.469 RESID 47 (G): -2.020 ----- -0.314 -0.012 ----- -0.550 RESID 48 (K): 1.117 0.034 -0.444 0.022 -0.169 0.117 RESID 49 (Q): -2.083 0.346 0.474 -0.857 0.091 -0.049 RESID 50 (L): -2.037 -0.344 0.202 0.369 -1.526 -0.062 RESID 51 (E): 2.428 -0.101 -0.261 0.626 -0.465 0.039 RESID 52 (D): -6.156 -0.101 1.456 0.584 -0.190 -0.596 RESID 53 (G): 2.786 ----- 1.198 0.621 ----- 1.366 RESID 54 (R): -3.317 -0.026 0.503 0.050 -1.064 -0.277 RESID 55 (T): -5.755 0.170 1.005 -0.459 0.918 0.543 RESID 56 (L): -3.644 -0.116 2.251 1.043 -1.204 -0.167 RESID 57 (S): -2.482 0.244 1.541 -0.431 0.154 0.605 RESID 58 (D): 1.746 -0.078 -0.275 0.477 -0.175 0.279 RESID 59 (Y): -0.860 0.160 -1.110 0.045 1.858 -0.136 RESID 60 (N): -1.570 -0.027 -0.497 -0.245 -0.056 0.110 RESID 61 (I): -1.771 -0.296 -0.360 -0.656 -0.841 -0.932 RESID 62 (Q): -0.647 -0.135 0.071 0.109 -0.025 -0.222 RESID 63 (K): 0.233 0.028 -0.928 0.091 0.755 0.169 RESID 64 (E): -5.125 0.495 -0.428 1.031 -2.572 0.658 RESID 65 (S): -0.735 0.226 -1.615 1.134 1.070 0.333 RESID 66 (T): -0.746 -0.018 -0.006 0.547 0.011 0.442 RESID 67 (L): 0.333 0.519 0.001 -0.351 1.100 0.867 RESID 68 (H): 1.412 -0.345 -1.440 0.170 -2.048 0.204 RESID 69 (L): 1.085 -0.204 0.800 -0.754 -0.381 0.180 RESID 70 (V): 0.443 -0.045 -0.718 -0.000 1.285 1.105 RESID 71 (L): 0.027 0.356 0.402 -0.136 0.074 -0.231 RESID 72 (R): -0.829 -0.217 -0.382 0.373 0.647 -0.215 DATA CS_STAT_INFO N RMS: 2.382 ppm Count: 68 Average Difference: 0.959 +/- 2.196 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 74 Average Difference: -0.081 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 71 Average Difference: -0.158 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 0.735 ppm Count: 71 Average Difference: 0.052 +/- 0.739 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 67 Average Difference: -0.227 +/- 1.088 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 68 Average Difference: -0.159 +/- 0.568 ppm ############################################################################ For conformer 100: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 123.401 -0.181 RESID 2 (Q): HA 5.249 5.249 5.314 -0.065 RESID 2 (Q): C 175.920 175.920 175.164 0.756 RESID 2 (Q): CA 55.080 55.080 55.398 -0.318 RESID 2 (Q): CB 30.760 30.760 30.198 0.562 RESID 2 (Q): H 8.900 8.900 8.461 0.439 RESID 3 (I): N 115.340 115.340 118.075 -2.735 RESID 3 (I): HA 4.213 4.213 4.229 -0.016 RESID 3 (I): C 172.450 172.450 173.418 -0.968 RESID 3 (I): CA 59.570 59.570 59.426 0.144 RESID 3 (I): CB 42.210 42.210 41.540 0.670 RESID 3 (I): H 8.320 8.320 8.108 0.212 RESID 4 (F): N 118.110 118.110 118.817 -0.707 RESID 4 (F): HA 5.630 5.630 5.265 0.365 RESID 4 (F): C 175.320 175.320 175.216 0.104 RESID 4 (F): CA 55.210 55.210 56.005 -0.795 RESID 4 (F): CB 41.480 41.480 42.264 -0.784 RESID 4 (F): H 8.610 8.610 8.216 0.394 RESID 5 (V): N 121.000 121.000 120.529 0.471 RESID 5 (V): HA 4.725 4.725 5.053 -0.328 RESID 5 (V): C 174.870 174.870 174.819 0.051 RESID 5 (V): CA 60.620 60.620 61.221 -0.601 RESID 5 (V): CB 34.230 34.230 34.258 -0.028 RESID 5 (V): H 9.300 9.300 8.804 0.496 RESID 6 (K): N 127.520 127.520 128.258 -0.738 RESID 6 (K): HA 5.367 5.367 5.303 0.064 RESID 6 (K): C 177.140 177.140 176.492 0.648 RESID 6 (K): CA 54.520 54.520 54.751 -0.231 RESID 6 (K): CB 35.050 35.050 35.395 -0.345 RESID 6 (K): H 8.820 8.820 8.887 -0.068 RESID 7 (T): N 115.400 115.400 117.716 -2.316 RESID 7 (T): HA 4.970 4.970 4.815 0.155 RESID 7 (T): C 176.910 176.910 176.382 0.528 RESID 7 (T): CA 60.470 60.470 60.540 -0.070 RESID 7 (T): CB 70.630 70.630 70.216 0.414 RESID 7 (T): H 8.730 8.730 8.531 0.199 RESID 8 (L): N 121.330 121.330 121.653 -0.323 RESID 8 (L): HA 4.310 4.310 4.051 0.259 RESID 8 (L): C 178.800 178.800 177.195 1.605 RESID 8 (L): CA 57.580 57.580 57.658 -0.078 RESID 8 (L): CB 41.970 41.970 41.868 0.102 RESID 8 (L): H 9.100 9.100 8.555 0.545 RESID 9 (T): N 105.590 105.590 107.167 -1.577 RESID 9 (T): HA 4.428 4.428 4.342 0.086 RESID 9 (T): C 175.520 175.520 174.993 0.527 RESID 9 (T): CA 61.400 61.400 61.860 -0.460 RESID 9 (T): CB 69.140 69.140 69.354 -0.214 RESID 9 (T): H 7.630 7.630 7.757 -0.127 RESID 10 (G): N 108.890 108.890 111.156 -2.266 RESID 10 (G): C 174.070 174.070 173.964 0.106 RESID 10 (G): CA 45.460 45.460 44.794 0.666 RESID 10 (G): H 7.810 7.810 7.912 -0.102 RESID 11 (K): N 121.600 121.600 121.800 -0.200 RESID 11 (K): HA 4.361 4.361 4.240 0.121 RESID 11 (K): C 175.940 175.940 176.123 -0.183 RESID 11 (K): CA 56.280 56.280 56.858 -0.578 RESID 11 (K): CB 33.200 33.200 33.184 0.015 RESID 11 (K): H 7.280 7.280 7.609 -0.329 RESID 12 (T): N 120.440 120.440 120.375 0.065 RESID 12 (T): HA 5.046 5.046 4.994 0.052 RESID 12 (T): C 174.320 174.320 174.363 -0.043 RESID 12 (T): CA 62.390 62.390 61.869 0.521 RESID 12 (T): CB 69.910 69.910 70.133 -0.223 RESID 12 (T): H 8.650 8.650 8.321 0.329 RESID 13 (I): N 127.110 127.110 126.933 0.177 RESID 13 (I): HA 4.544 4.544 4.490 0.054 RESID 13 (I): C 175.220 175.220 174.914 0.306 RESID 13 (I): CA 59.980 59.980 58.819 1.161 RESID 13 (I): CB 40.950 40.950 39.213 1.737 RESID 13 (I): H 9.450 9.450 9.006 0.444 RESID 14 (T): N 121.520 121.520 123.062 -1.542 RESID 14 (T): HA 4.964 4.964 4.564 0.400 RESID 14 (T): C 173.790 173.790 173.684 0.106 RESID 14 (T): CA 61.940 61.940 62.919 -0.979 RESID 14 (T): CB 69.650 69.650 69.838 -0.188 RESID 14 (T): H 8.710 8.710 8.527 0.183 RESID 15 (L): N 124.800 124.800 125.757 -0.957 RESID 15 (L): HA 4.780 4.780 4.756 0.024 RESID 15 (L): C 174.670 174.670 174.798 -0.128 RESID 15 (L): CA 52.830 52.830 53.654 -0.824 RESID 15 (L): CB 47.070 47.070 45.626 1.444 RESID 15 (L): H 8.710 8.710 8.090 0.620 RESID 16 (E): N 122.160 122.160 125.186 -3.026 RESID 16 (E): HA 4.917 4.917 4.492 0.425 RESID 16 (E): C 175.860 175.860 175.395 0.465 RESID 16 (E): CA 54.820 54.820 55.548 -0.728 RESID 16 (E): CB 29.450 29.450 30.148 -0.698 RESID 16 (E): H 8.140 8.140 8.652 -0.512 RESID 17 (V): N 117.210 117.210 120.944 -3.734 RESID 17 (V): HA 4.714 4.714 4.944 -0.230 RESID 17 (V): C 174.160 174.160 174.622 -0.462 RESID 17 (V): CA 58.430 58.430 58.654 -0.223 RESID 17 (V): CB 36.400 36.400 35.712 0.689 RESID 17 (V): H 8.900 8.900 8.952 -0.052 RESID 18 (E): N 118.990 118.990 119.428 -0.438 RESID 18 (E): HA 5.079 5.079 4.923 0.156 RESID 18 (E): C 176.160 176.160 175.393 0.767 RESID 18 (E): CA 52.720 52.720 52.759 -0.039 RESID 18 (E): CB 30.310 30.310 32.178 -1.868 RESID 18 (E): H 8.640 8.640 8.175 0.465 RESID 19 (P): HA 4.141 4.141 4.267 -0.126 RESID 19 (P): C 175.310 175.310 178.163 -2.853 RESID 19 (P): CA 65.470 65.470 65.383 0.087 RESID 19 (P): CB 31.950 31.950 32.054 -0.104 RESID 20 (S): N 103.400 103.400 111.916 -8.516 RESID 20 (S): HA 4.370 4.370 4.249 0.121 RESID 20 (S): C 174.660 174.660 174.726 -0.066 RESID 20 (S): CA 57.400 57.400 59.907 -2.507 RESID 20 (S): CB 63.370 63.370 63.135 0.235 RESID 20 (S): H 7.040 7.040 8.204 -1.164 RESID 21 (D): N 123.480 123.480 122.493 0.987 RESID 21 (D): HA 4.695 4.695 4.758 -0.063 RESID 21 (D): C 176.360 176.360 175.505 0.855 RESID 21 (D): CA 55.700 55.700 54.343 1.357 RESID 21 (D): CB 40.800 40.800 41.345 -0.545 RESID 21 (D): H 8.030 8.030 7.768 0.262 RESID 22 (T): N 108.800 108.800 113.368 -4.568 RESID 22 (T): HA 4.920 4.920 4.276 0.644 RESID 22 (T): C 176.750 176.750 175.428 1.322 RESID 22 (T): CA 59.690 59.690 62.781 -3.091 RESID 22 (T): CB 71.200 71.200 69.831 1.369 RESID 22 (T): H 7.900 7.900 8.320 -0.420 RESID 23 (I): N 121.190 121.190 123.945 -2.755 RESID 23 (I): HA 3.657 3.657 3.874 -0.217 RESID 23 (I): C 179.040 179.040 177.551 1.489 RESID 23 (I): CA 62.260 62.260 62.118 0.142 RESID 23 (I): CB 34.350 34.350 36.569 -2.219 RESID 23 (I): H 8.560 8.560 8.524 0.036 RESID 24 (E): N 120.830 120.830 120.731 0.099 RESID 24 (E): HA 3.917 3.917 3.936 -0.019 RESID 24 (E): C 178.640 178.640 178.275 0.365 RESID 24 (E): CA 60.220 60.220 59.842 0.378 RESID 24 (E): CB 28.280 28.280 29.635 -1.355 RESID 24 (E): H 9.760 9.760 8.665 1.095 RESID 25 (N): N 120.570 120.570 118.223 2.347 RESID 25 (N): HA 4.525 4.525 4.553 -0.028 RESID 25 (N): C 178.380 178.380 177.902 0.478 RESID 25 (N): CA 56.060 56.060 55.571 0.489 RESID 25 (N): CB 38.450 38.450 38.257 0.193 RESID 25 (N): H 7.920 7.920 7.579 0.341 RESID 26 (V): N 121.710 121.710 120.581 1.129 RESID 26 (V): HA 3.397 3.397 3.538 -0.141 RESID 26 (V): C 177.950 177.950 177.770 0.180 RESID 26 (V): CA 67.660 67.660 66.378 1.282 RESID 26 (V): CB 30.840 30.840 31.442 -0.602 RESID 26 (V): H 8.070 8.070 8.086 -0.016 RESID 27 (K): N 118.860 118.860 118.715 0.145 RESID 27 (K): HA 4.580 4.580 4.267 0.313 RESID 27 (K): C 180.550 180.550 178.766 1.784 RESID 27 (K): CA 59.250 59.250 58.839 0.411 RESID 27 (K): CB 33.730 33.730 32.327 1.403 RESID 27 (K): H 8.560 8.560 8.420 0.140 RESID 28 (A): N 123.440 123.440 122.106 1.334 RESID 28 (A): HA 4.160 4.160 4.085 0.075 RESID 28 (A): C 180.300 180.300 178.805 1.495 RESID 28 (A): CA 55.370 55.370 55.160 0.210 RESID 28 (A): CB 17.710 17.710 18.415 -0.705 RESID 28 (A): H 8.060 8.060 8.360 -0.300 RESID 29 (K): N 119.940 119.940 119.822 0.118 RESID 29 (K): HA 4.207 4.207 4.194 0.013 RESID 29 (K): C 180.320 180.320 179.082 1.238 RESID 29 (K): CA 59.650 59.650 59.264 0.386 RESID 29 (K): CB 33.290 33.290 32.153 1.137 RESID 29 (K): H 7.850 7.850 7.352 0.498 RESID 30 (I): N 121.080 121.080 119.478 1.602 RESID 30 (I): HA 3.507 3.507 3.604 -0.097 RESID 30 (I): C 178.310 178.310 177.814 0.496 RESID 30 (I): CA 66.150 66.150 64.711 1.439 RESID 30 (I): CB 36.800 36.800 36.709 0.091 RESID 30 (I): H 8.280 8.280 7.638 0.642 RESID 31 (Q): N 123.490 123.490 119.609 3.881 RESID 31 (Q): HA 3.829 3.829 3.911 -0.082 RESID 31 (Q): C 178.890 178.890 178.150 0.740 RESID 31 (Q): CA 60.000 60.000 59.062 0.938 RESID 31 (Q): CB 27.720 27.720 28.571 -0.851 RESID 31 (Q): H 8.580 8.580 7.777 0.803 RESID 32 (D): N 119.360 119.360 119.156 0.204 RESID 32 (D): HA 4.354 4.354 4.385 -0.031 RESID 32 (D): C 177.250 177.250 178.304 -1.054 RESID 32 (D): CA 57.190 57.190 56.636 0.554 RESID 32 (D): CB 40.580 40.580 40.654 -0.074 RESID 32 (D): H 8.010 8.010 8.190 -0.180 RESID 33 (K): N 115.130 115.130 118.674 -3.544 RESID 33 (K): HA 4.337 4.337 4.253 0.084 RESID 33 (K): C 177.870 177.870 178.530 -0.660 RESID 33 (K): CA 58.050 58.050 59.001 -0.951 RESID 33 (K): CB 34.170 34.170 33.547 0.623 RESID 33 (K): H 7.430 7.430 7.554 -0.124 RESID 34 (E): N 113.870 113.870 114.382 -0.512 RESID 34 (E): HA 4.625 4.625 4.504 0.121 RESID 34 (E): C 177.840 177.840 177.269 0.571 RESID 34 (E): CA 55.170 55.170 55.848 -0.678 RESID 34 (E): CB 32.660 32.660 31.336 1.324 RESID 34 (E): H 8.740 8.740 8.461 0.279 RESID 35 (G): N 108.650 108.650 109.232 -0.582 RESID 35 (G): C 173.960 173.960 174.583 -0.623 RESID 35 (G): CA 46.080 46.080 45.812 0.268 RESID 35 (G): H 8.530 8.530 7.815 0.715 RESID 36 (I): N 119.880 119.880 121.941 -2.061 RESID 36 (I): HA 4.445 4.445 4.305 0.140 RESID 36 (I): C 173.590 173.590 174.548 -0.958 RESID 36 (I): CA 57.750 57.750 58.009 -0.259 RESID 36 (I): CB 40.580 40.580 38.301 2.279 RESID 36 (I): H 6.150 6.150 7.637 -1.487 RESID 37 (P): HA 4.634 4.634 4.859 -0.225 RESID 37 (P): C 176.940 176.940 176.180 0.760 RESID 37 (P): CA 61.660 61.660 61.255 0.405 RESID 37 (P): CB 31.850 31.850 31.156 0.694 RESID 38 (P): HA 4.117 4.117 4.201 -0.084 RESID 38 (P): C 178.320 178.320 178.286 0.034 RESID 38 (P): CA 66.260 66.260 66.076 0.184 RESID 38 (P): CB 32.890 32.890 31.868 1.022 RESID 39 (D): N 113.380 113.380 115.227 -1.847 RESID 39 (D): HA 4.430 4.430 4.376 0.054 RESID 39 (D): C 177.090 177.090 177.362 -0.272 RESID 39 (D): CA 55.640 55.640 56.723 -1.083 RESID 39 (D): CB 39.540 39.540 40.209 -0.669 RESID 39 (D): H 8.550 8.550 8.711 -0.161 RESID 40 (Q): N 116.780 116.780 116.392 0.388 RESID 40 (Q): HA 4.464 4.464 4.312 0.152 RESID 40 (Q): C 175.380 175.380 175.901 -0.521 RESID 40 (Q): CA 55.640 55.640 55.450 0.190 RESID 40 (Q): CB 30.140 30.140 28.717 1.423 RESID 40 (Q): H 7.820 7.820 7.716 0.104 RESID 41 (Q): N 117.720 117.720 118.850 -1.130 RESID 41 (Q): HA 4.244 4.244 4.632 -0.388 RESID 41 (Q): C 176.300 176.300 175.527 0.773 RESID 41 (Q): CA 56.470 56.470 55.106 1.364 RESID 41 (Q): CB 31.650 31.650 29.977 1.673 RESID 41 (Q): H 7.480 7.480 7.349 0.131 RESID 42 (R): N 122.680 122.680 127.056 -4.376 RESID 42 (R): HA 4.500 4.500 4.622 -0.122 RESID 42 (R): C 174.050 174.050 174.186 -0.136 RESID 42 (R): CA 55.050 55.050 54.789 0.260 RESID 42 (R): CB 31.750 31.750 31.440 0.310 RESID 42 (R): H 8.530 8.530 8.160 0.370 RESID 43 (L): N 124.040 124.040 127.891 -3.851 RESID 43 (L): C 175.290 175.290 175.945 -0.655 RESID 43 (L): CA 52.980 52.980 53.882 -0.902 RESID 43 (L): CB 45.790 45.790 43.326 2.464 RESID 43 (L): H 8.820 8.820 8.850 -0.030 RESID 44 (I): N 121.920 121.920 117.775 4.145 RESID 44 (I): HA 4.992 4.992 5.040 -0.048 RESID 44 (I): C 176.060 176.060 173.582 2.478 RESID 44 (I): CA 58.980 58.980 58.861 0.119 RESID 44 (I): CB 41.420 41.420 41.662 -0.242 RESID 44 (I): H 9.030 9.030 8.728 0.302 RESID 45 (F): N 125.390 125.390 127.147 -1.757 RESID 45 (F): HA 5.045 5.045 4.835 0.210 RESID 45 (F): C 174.470 174.470 174.477 -0.007 RESID 45 (F): CA 57.020 57.020 56.632 0.388 RESID 45 (F): CB 43.760 43.760 43.047 0.713 RESID 45 (F): H 8.830 8.830 8.226 0.604 RESID 46 (A): N 132.200 132.200 127.337 4.863 RESID 46 (A): HA 3.690 3.690 3.588 0.102 RESID 46 (A): C 177.290 177.290 177.793 -0.503 RESID 46 (A): CA 52.540 52.540 52.619 -0.079 RESID 46 (A): CB 16.570 16.570 16.656 -0.086 RESID 46 (A): H 8.810 8.810 8.390 0.420 RESID 47 (G): N 102.340 102.340 104.554 -2.214 RESID 47 (G): C 173.810 173.810 174.358 -0.548 RESID 47 (G): CA 45.350 45.350 44.918 0.432 RESID 47 (G): H 8.130 8.130 8.283 -0.153 RESID 48 (K): N 121.570 121.570 123.423 -1.853 RESID 48 (K): HA 4.622 4.622 4.630 -0.008 RESID 48 (K): C 174.700 174.700 175.845 -1.145 RESID 48 (K): CA 54.550 54.550 54.848 -0.298 RESID 48 (K): CB 34.530 34.530 33.877 0.653 RESID 48 (K): H 7.980 7.980 7.888 0.092 RESID 49 (Q): N 122.410 122.410 123.833 -1.423 RESID 49 (Q): HA 4.560 4.560 4.441 0.119 RESID 49 (Q): C 175.670 175.670 175.282 0.388 RESID 49 (Q): CA 55.740 55.740 56.492 -0.752 RESID 49 (Q): CB 29.000 29.000 29.346 -0.346 RESID 49 (Q): H 8.600 8.600 8.533 0.067 RESID 50 (L): N 125.520 125.520 124.585 0.935 RESID 50 (L): HA 4.090 4.090 4.202 -0.112 RESID 50 (L): C 176.660 176.660 176.145 0.515 RESID 50 (L): CA 54.240 54.240 54.097 0.143 RESID 50 (L): CB 41.570 41.570 42.486 -0.916 RESID 50 (L): H 8.530 8.530 8.278 0.252 RESID 51 (E): N 122.940 122.940 124.894 -1.954 RESID 51 (E): HA 4.488 4.488 4.524 -0.036 RESID 51 (E): C 175.870 175.870 176.953 -1.083 RESID 51 (E): CA 55.960 55.960 55.396 0.564 RESID 51 (E): CB 31.570 31.570 31.739 -0.169 RESID 51 (E): H 8.400 8.400 8.622 -0.222 RESID 52 (D): N 120.030 120.030 125.881 -5.851 RESID 52 (D): HA 4.359 4.359 4.299 0.060 RESID 52 (D): C 177.330 177.330 178.533 -1.203 RESID 52 (D): CA 56.960 56.960 58.548 -1.588 RESID 52 (D): CB 40.850 40.850 40.564 0.286 RESID 52 (D): H 8.160 8.160 8.884 -0.724 RESID 53 (G): N 106.660 106.660 104.934 1.726 RESID 53 (G): C 174.870 174.870 174.698 0.172 RESID 53 (G): CA 45.170 45.170 45.383 -0.213 RESID 53 (G): H 9.390 9.390 8.268 1.122 RESID 54 (R): N 119.050 119.050 122.496 -3.446 RESID 54 (R): HA 4.695 4.695 4.524 0.171 RESID 54 (R): C 175.350 175.350 176.528 -1.178 RESID 54 (R): CA 54.390 54.390 55.061 -0.671 RESID 54 (R): CB 32.650 32.650 30.763 1.887 RESID 54 (R): H 7.460 7.460 7.959 -0.499 RESID 55 (T): N 108.400 108.400 114.838 -6.438 RESID 55 (T): HA 5.240 5.240 4.417 0.823 RESID 55 (T): C 176.560 176.560 175.623 0.937 RESID 55 (T): CA 59.690 59.690 61.588 -1.898 RESID 55 (T): CB 72.260 72.260 70.009 2.251 RESID 55 (T): H 8.730 8.730 8.541 0.189 RESID 56 (L): N 117.920 117.920 120.417 -2.497 RESID 56 (L): HA 4.060 4.060 4.301 -0.241 RESID 56 (L): C 180.810 180.810 179.031 1.779 RESID 56 (L): CA 58.710 58.710 57.695 1.015 RESID 56 (L): CB 40.370 40.370 41.966 -1.596 RESID 56 (L): H 8.140 8.140 8.169 -0.029 RESID 57 (S): N 113.330 113.330 114.660 -1.330 RESID 57 (S): HA 4.370 4.370 4.005 0.365 RESID 57 (S): C 178.310 178.310 176.660 1.650 RESID 57 (S): CA 61.080 61.080 61.792 -0.712 RESID 57 (S): CB 62.530 62.530 62.160 0.370 RESID 57 (S): H 8.470 8.470 7.973 0.497 RESID 58 (D): N 124.190 124.190 122.106 2.084 RESID 58 (D): HA 4.296 4.296 4.341 -0.045 RESID 58 (D): C 177.400 177.400 176.897 0.503 RESID 58 (D): CA 57.180 57.180 56.242 0.938 RESID 58 (D): CB 40.100 40.100 40.538 -0.439 RESID 58 (D): H 7.930 7.930 7.931 -0.001 RESID 59 (Y): N 115.510 115.510 116.483 -0.973 RESID 59 (Y): HA 4.670 4.670 4.652 0.018 RESID 59 (Y): C 174.700 174.700 174.958 -0.258 RESID 59 (Y): CA 58.250 58.250 57.640 0.610 RESID 59 (Y): CB 40.070 40.070 38.647 1.423 RESID 59 (Y): H 7.250 7.250 7.341 -0.091 RESID 60 (N): N 115.900 115.900 115.230 0.670 RESID 60 (N): HA 4.355 4.355 4.364 -0.009 RESID 60 (N): C 174.340 174.340 174.317 0.023 RESID 60 (N): CA 54.120 54.120 54.431 -0.311 RESID 60 (N): CB 37.410 37.410 37.755 -0.345 RESID 60 (N): H 8.150 8.150 7.828 0.322 RESID 61 (I): N 118.600 118.600 120.684 -2.084 RESID 61 (I): HA 3.393 3.393 3.897 -0.504 RESID 61 (I): C 174.610 174.610 174.422 0.188 RESID 61 (I): CA 62.420 62.420 61.672 0.748 RESID 61 (I): CB 36.740 36.740 36.609 0.131 RESID 61 (I): H 7.250 7.250 7.512 -0.262 RESID 62 (Q): N 124.740 124.740 125.585 -0.845 RESID 62 (Q): HA 4.506 4.506 4.704 -0.198 RESID 62 (Q): C 175.970 175.970 175.929 0.041 RESID 62 (Q): CA 53.660 53.660 53.387 0.273 RESID 62 (Q): CB 31.650 31.650 31.409 0.241 RESID 62 (Q): H 7.610 7.610 7.763 -0.153 RESID 63 (K): N 120.300 120.300 121.257 -0.957 RESID 63 (K): HA 4.001 4.001 3.994 0.007 RESID 63 (K): C 175.810 175.810 176.563 -0.753 RESID 63 (K): CA 57.790 57.790 57.752 0.038 RESID 63 (K): CB 32.650 32.650 31.175 1.475 RESID 63 (K): H 8.490 8.490 8.556 -0.066 RESID 64 (E): N 113.950 113.950 119.317 -5.367 RESID 64 (E): HA 3.465 3.465 3.803 -0.338 RESID 64 (E): C 175.250 175.250 175.759 -0.509 RESID 64 (E): CA 57.890 57.890 57.496 0.394 RESID 64 (E): CB 25.900 25.900 28.853 -2.953 RESID 64 (E): H 9.280 9.280 8.843 0.437 RESID 65 (S): N 114.730 114.730 115.257 -0.527 RESID 65 (S): HA 4.640 4.640 4.617 0.023 RESID 65 (S): C 172.160 172.160 174.381 -2.221 RESID 65 (S): CA 60.890 60.890 59.336 1.554 RESID 65 (S): CB 64.910 64.910 63.764 1.146 RESID 65 (S): H 7.670 7.670 7.580 0.090 RESID 66 (T): N 117.110 117.110 123.788 -6.678 RESID 66 (T): HA 5.270 5.270 4.739 0.531 RESID 66 (T): C 173.950 173.950 174.342 -0.392 RESID 66 (T): CA 62.340 62.340 62.747 -0.407 RESID 66 (T): CB 70.080 70.080 68.926 1.154 RESID 66 (T): H 8.730 8.730 8.651 0.079 RESID 67 (L): N 127.110 127.110 128.464 -1.354 RESID 67 (L): HA 5.060 5.060 4.599 0.461 RESID 67 (L): C 175.770 175.770 176.503 -0.733 RESID 67 (L): CA 53.900 53.900 54.453 -0.553 RESID 67 (L): CB 44.260 44.260 42.939 1.321 RESID 67 (L): H 9.410 9.410 9.003 0.407 RESID 68 (H): N 118.380 118.380 119.283 -0.903 RESID 68 (H): HA 5.240 5.240 5.048 0.192 RESID 68 (H): C 173.150 173.150 174.853 -1.703 RESID 68 (H): CA 55.000 55.000 54.320 0.680 RESID 68 (H): CB 30.530 30.530 30.372 0.158 RESID 68 (H): H 9.230 9.230 8.434 0.796 RESID 69 (L): N 124.460 124.460 126.826 -2.366 RESID 69 (L): HA 5.190 5.190 5.006 0.184 RESID 69 (L): C 175.270 175.270 174.871 0.399 RESID 69 (L): CA 53.890 53.890 54.214 -0.324 RESID 69 (L): CB 44.380 44.380 43.632 0.748 RESID 69 (L): H 8.340 8.340 8.379 -0.039 RESID 70 (V): N 126.940 126.940 122.204 4.736 RESID 70 (V): HA 4.350 4.350 4.617 -0.267 RESID 70 (V): C 174.000 174.000 174.053 -0.053 RESID 70 (V): CA 60.800 60.800 59.588 1.212 RESID 70 (V): CB 34.910 34.910 35.927 -1.017 RESID 70 (V): H 9.200 9.200 9.014 0.186 RESID 71 (L): N 123.130 123.130 121.097 2.033 RESID 71 (L): HA 5.060 5.060 4.574 0.486 RESID 71 (L): C 177.830 177.830 177.247 0.583 RESID 71 (L): CA 53.940 53.940 54.397 -0.457 RESID 71 (L): CB 42.850 42.850 41.933 0.917 RESID 71 (L): H 8.120 8.120 8.320 -0.200 RESID 72 (R): N 123.490 123.490 126.674 -3.184 RESID 72 (R): HA 4.301 4.301 4.429 -0.128 RESID 72 (R): C 175.350 175.350 175.121 0.229 RESID 72 (R): CA 55.610 55.610 55.224 0.386 RESID 72 (R): CB 31.350 31.350 29.388 1.962 RESID 72 (R): H 8.580 8.580 8.347 0.233 N HA C CA CB H RESID 3 (I): -2.735 -0.016 -0.968 0.144 0.670 0.212 RESID 4 (F): -0.707 0.365 0.104 -0.795 -0.784 0.394 RESID 5 (V): 0.471 -0.328 0.051 -0.601 -0.028 0.496 RESID 6 (K): -0.738 0.064 0.648 -0.231 -0.345 -0.068 RESID 7 (T): -2.316 0.155 0.528 -0.070 0.414 0.199 RESID 8 (L): -0.323 0.259 1.605 -0.078 0.102 0.545 RESID 9 (T): -1.577 0.086 0.527 -0.460 -0.214 -0.127 RESID 10 (G): -2.266 ----- 0.106 0.666 ----- -0.102 RESID 11 (K): -0.200 0.121 -0.183 -0.578 0.015 -0.329 RESID 12 (T): 0.065 0.052 -0.043 0.521 -0.223 0.329 RESID 13 (I): 0.177 0.054 0.306 1.161 1.737 0.444 RESID 14 (T): -1.542 0.400 0.106 -0.979 -0.188 0.183 RESID 15 (L): -0.957 0.024 -0.128 -0.824 1.444 0.620 RESID 16 (E): -3.026 0.425 0.465 -0.728 -0.698 -0.512 RESID 17 (V): -3.734 -0.230 -0.462 -0.223 0.689 -0.052 RESID 18 (E): -0.438 0.156 0.767 -0.039 -1.868 0.465 RESID 19 (P): ----- -0.126 -2.853 0.087 -0.104 ----- RESID 20 (S): -8.516 0.121 -0.066 -2.507 0.235 -1.164 RESID 21 (D): 0.987 -0.063 0.855 1.357 -0.545 0.262 RESID 22 (T): -4.568 0.644 1.322 -3.091 1.369 -0.420 RESID 23 (I): -2.755 -0.217 1.489 0.142 -2.219 0.036 RESID 24 (E): 0.099 -0.019 0.365 0.378 -1.355 1.095 RESID 25 (N): 2.347 -0.028 0.478 0.489 0.193 0.341 RESID 26 (V): 1.129 -0.141 0.180 1.282 -0.602 -0.016 RESID 27 (K): 0.145 0.313 1.784 0.411 1.403 0.140 RESID 28 (A): 1.334 0.075 1.495 0.210 -0.705 -0.300 RESID 29 (K): 0.118 0.013 1.238 0.386 1.137 0.498 RESID 30 (I): 1.602 -0.097 0.496 1.439 0.091 0.642 RESID 31 (Q): 3.881 -0.082 0.740 0.938 -0.851 0.803 RESID 32 (D): 0.204 -0.031 -1.054 0.554 -0.074 -0.180 RESID 33 (K): -3.544 0.084 -0.660 -0.951 0.623 -0.124 RESID 34 (E): -0.512 0.121 0.571 -0.678 1.324 0.279 RESID 35 (G): -0.582 ----- -0.623 0.268 ----- 0.715 RESID 36 (I): -2.061 0.140 -0.958 -0.259 2.279 -1.487 RESID 37 (P): ----- -0.225 0.760 0.405 0.694 ----- RESID 38 (P): ----- -0.084 0.034 0.184 1.022 ----- RESID 39 (D): -1.847 0.054 -0.272 -1.083 -0.669 -0.161 RESID 40 (Q): 0.388 0.152 -0.521 0.190 1.423 0.104 RESID 41 (Q): -1.130 -0.388 0.773 1.364 1.673 0.131 RESID 42 (R): -4.376 -0.122 -0.136 0.260 0.310 0.370 RESID 43 (L): -3.851 ----- -0.655 -0.902 2.464 -0.030 RESID 44 (I): 4.145 -0.048 2.478 0.119 -0.242 0.302 RESID 45 (F): -1.757 0.210 -0.007 0.388 0.713 0.604 RESID 46 (A): 4.863 0.102 -0.503 -0.079 -0.086 0.420 RESID 47 (G): -2.214 ----- -0.548 0.432 ----- -0.153 RESID 48 (K): -1.853 -0.008 -1.145 -0.298 0.653 0.092 RESID 49 (Q): -1.423 0.119 0.388 -0.752 -0.346 0.067 RESID 50 (L): 0.935 -0.112 0.515 0.143 -0.916 0.252 RESID 51 (E): -1.954 -0.036 -1.083 0.564 -0.169 -0.222 RESID 52 (D): -5.851 0.060 -1.203 -1.588 0.286 -0.724 RESID 53 (G): 1.726 ----- 0.172 -0.213 ----- 1.122 RESID 54 (R): -3.446 0.171 -1.178 -0.671 1.887 -0.499 RESID 55 (T): -6.438 0.823 0.937 -1.898 2.251 0.189 RESID 56 (L): -2.497 -0.241 1.779 1.015 -1.596 -0.029 RESID 57 (S): -1.330 0.365 1.650 -0.712 0.370 0.497 RESID 58 (D): 2.084 -0.045 0.503 0.938 -0.439 -0.001 RESID 59 (Y): -0.973 0.018 -0.258 0.610 1.423 -0.091 RESID 60 (N): 0.670 -0.009 0.023 -0.311 -0.345 0.322 RESID 61 (I): -2.084 -0.504 0.188 0.748 0.131 -0.262 RESID 62 (Q): -0.845 -0.198 0.041 0.273 0.241 -0.153 RESID 63 (K): -0.957 0.007 -0.753 0.038 1.475 -0.066 RESID 64 (E): -5.367 -0.338 -0.509 0.394 -2.953 0.437 RESID 65 (S): -0.527 0.023 -2.221 1.554 1.146 0.090 RESID 66 (T): -6.678 0.531 -0.392 -0.407 1.154 0.079 RESID 67 (L): -1.354 0.461 -0.733 -0.553 1.321 0.407 RESID 68 (H): -0.903 0.192 -1.703 0.680 0.158 0.796 RESID 69 (L): -2.366 0.184 0.399 -0.324 0.748 -0.039 RESID 70 (V): 4.736 -0.267 -0.053 1.212 -1.017 0.186 RESID 71 (L): 2.033 0.486 0.583 -0.457 0.917 -0.200 RESID 72 (R): -3.184 -0.128 0.229 0.386 1.962 0.233 DATA CS_STAT_INFO N RMS: 2.768 ppm Count: 68 Average Difference: 1.093 +/- 2.561 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 74 Average Difference: -0.080 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 71 Average Difference: -0.092 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 0.855 ppm Count: 71 Average Difference: 0.019 +/- 0.861 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 67 Average Difference: -0.286 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 68 Average Difference: -0.122 +/- 0.442 ppm ############################################################################ For conformer 101: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.747 0.473 RESID 2 (Q): HA 5.249 5.249 4.659 0.590 RESID 2 (Q): C 175.920 175.920 174.967 0.953 RESID 2 (Q): CA 55.080 55.080 55.132 -0.052 RESID 2 (Q): CB 30.760 30.760 29.366 1.395 RESID 2 (Q): H 8.900 8.900 8.573 0.327 RESID 3 (I): N 115.340 115.340 119.729 -4.389 RESID 3 (I): HA 4.213 4.213 4.260 -0.047 RESID 3 (I): C 172.450 172.450 173.639 -1.189 RESID 3 (I): CA 59.570 59.570 59.156 0.414 RESID 3 (I): CB 42.210 42.210 40.438 1.772 RESID 3 (I): H 8.320 8.320 7.665 0.654 RESID 4 (F): N 118.110 118.110 118.763 -0.653 RESID 4 (F): HA 5.630 5.630 5.396 0.234 RESID 4 (F): C 175.320 175.320 174.988 0.332 RESID 4 (F): CA 55.210 55.210 55.699 -0.489 RESID 4 (F): CB 41.480 41.480 42.336 -0.856 RESID 4 (F): H 8.610 8.610 8.301 0.309 RESID 5 (V): N 121.000 121.000 120.763 0.237 RESID 5 (V): HA 4.725 4.725 5.052 -0.327 RESID 5 (V): C 174.870 174.870 175.457 -0.587 RESID 5 (V): CA 60.620 60.620 60.593 0.027 RESID 5 (V): CB 34.230 34.230 34.438 -0.208 RESID 5 (V): H 9.300 9.300 9.257 0.043 RESID 6 (K): N 127.520 127.520 128.068 -0.548 RESID 6 (K): HA 5.367 5.367 4.911 0.456 RESID 6 (K): C 177.140 177.140 176.326 0.814 RESID 6 (K): CA 54.520 54.520 55.422 -0.902 RESID 6 (K): CB 35.050 35.050 33.352 1.698 RESID 6 (K): H 8.820 8.820 8.883 -0.063 RESID 7 (T): N 115.400 115.400 115.963 -0.563 RESID 7 (T): HA 4.970 4.970 4.665 0.305 RESID 7 (T): C 176.910 176.910 176.266 0.644 RESID 7 (T): CA 60.470 60.470 60.053 0.417 RESID 7 (T): CB 70.630 70.630 70.915 -0.285 RESID 7 (T): H 8.730 8.730 8.020 0.710 RESID 8 (L): N 121.330 121.330 121.049 0.281 RESID 8 (L): HA 4.310 4.310 4.016 0.294 RESID 8 (L): C 178.800 178.800 177.285 1.515 RESID 8 (L): CA 57.580 57.580 57.740 -0.160 RESID 8 (L): CB 41.970 41.970 41.716 0.254 RESID 8 (L): H 9.100 9.100 8.015 1.085 RESID 9 (T): N 105.590 105.590 106.026 -0.436 RESID 9 (T): HA 4.428 4.428 4.176 0.252 RESID 9 (T): C 175.520 175.520 175.702 -0.182 RESID 9 (T): CA 61.400 61.400 62.740 -1.340 RESID 9 (T): CB 69.140 69.140 68.347 0.793 RESID 9 (T): H 7.630 7.630 7.822 -0.192 RESID 10 (G): N 108.890 108.890 109.287 -0.397 RESID 10 (G): C 174.070 174.070 173.777 0.293 RESID 10 (G): CA 45.460 45.460 44.678 0.782 RESID 10 (G): H 7.810 7.810 7.856 -0.046 RESID 11 (K): N 121.600 121.600 121.072 0.528 RESID 11 (K): HA 4.361 4.361 4.806 -0.445 RESID 11 (K): C 175.940 175.940 175.173 0.767 RESID 11 (K): CA 56.280 56.280 54.721 1.559 RESID 11 (K): CB 33.200 33.200 34.888 -1.688 RESID 11 (K): H 7.280 7.280 7.674 -0.394 RESID 12 (T): N 120.440 120.440 116.377 4.063 RESID 12 (T): HA 5.046 5.046 4.941 0.105 RESID 12 (T): C 174.320 174.320 174.312 0.008 RESID 12 (T): CA 62.390 62.390 62.041 0.349 RESID 12 (T): CB 69.910 69.910 70.290 -0.380 RESID 12 (T): H 8.650 8.650 8.420 0.230 RESID 13 (I): N 127.110 127.110 128.774 -1.664 RESID 13 (I): HA 4.544 4.544 4.411 0.133 RESID 13 (I): C 175.220 175.220 174.791 0.429 RESID 13 (I): CA 59.980 59.980 60.558 -0.578 RESID 13 (I): CB 40.950 40.950 41.020 -0.070 RESID 13 (I): H 9.450 9.450 8.966 0.484 RESID 14 (T): N 121.520 121.520 123.840 -2.320 RESID 14 (T): HA 4.964 4.964 4.968 -0.004 RESID 14 (T): C 173.790 173.790 173.909 -0.119 RESID 14 (T): CA 61.940 61.940 62.453 -0.513 RESID 14 (T): CB 69.650 69.650 69.625 0.025 RESID 14 (T): H 8.710 8.710 8.591 0.119 RESID 15 (L): N 124.800 124.800 128.868 -4.068 RESID 15 (L): HA 4.780 4.780 4.659 0.121 RESID 15 (L): C 174.670 174.670 175.080 -0.410 RESID 15 (L): CA 52.830 52.830 53.749 -0.919 RESID 15 (L): CB 47.070 47.070 45.244 1.826 RESID 15 (L): H 8.710 8.710 8.302 0.408 RESID 16 (E): N 122.160 122.160 123.233 -1.073 RESID 16 (E): HA 4.917 4.917 4.995 -0.078 RESID 16 (E): C 175.860 175.860 175.788 0.072 RESID 16 (E): CA 54.820 54.820 55.150 -0.330 RESID 16 (E): CB 29.450 29.450 30.775 -1.325 RESID 16 (E): H 8.140 8.140 8.571 -0.431 RESID 17 (V): N 117.210 117.210 121.064 -3.854 RESID 17 (V): HA 4.714 4.714 4.689 0.025 RESID 17 (V): C 174.160 174.160 174.258 -0.098 RESID 17 (V): CA 58.430 58.430 59.155 -0.725 RESID 17 (V): CB 36.400 36.400 35.469 0.931 RESID 17 (V): H 8.900 8.900 8.829 0.071 RESID 18 (E): N 118.990 118.990 118.532 0.458 RESID 18 (E): HA 5.079 5.079 4.864 0.215 RESID 18 (E): C 176.160 176.160 175.093 1.067 RESID 18 (E): CA 52.720 52.720 53.312 -0.592 RESID 18 (E): CB 30.310 30.310 32.064 -1.754 RESID 18 (E): H 8.640 8.640 8.443 0.197 RESID 19 (P): HA 4.141 4.141 4.285 -0.144 RESID 19 (P): C 175.310 175.310 177.653 -2.343 RESID 19 (P): CA 65.470 65.470 65.360 0.110 RESID 19 (P): CB 31.950 31.950 32.007 -0.056 RESID 20 (S): N 103.400 103.400 108.621 -5.221 RESID 20 (S): HA 4.370 4.370 4.407 -0.037 RESID 20 (S): C 174.660 174.660 174.367 0.293 RESID 20 (S): CA 57.400 57.400 58.044 -0.644 RESID 20 (S): CB 63.370 63.370 62.864 0.506 RESID 20 (S): H 7.040 7.040 8.032 -0.992 RESID 21 (D): N 123.480 123.480 123.681 -0.201 RESID 21 (D): HA 4.695 4.695 4.717 -0.022 RESID 21 (D): C 176.360 176.360 175.608 0.752 RESID 21 (D): CA 55.700 55.700 54.212 1.488 RESID 21 (D): CB 40.800 40.800 42.599 -1.799 RESID 21 (D): H 8.030 8.030 8.054 -0.024 RESID 22 (T): N 108.800 108.800 113.493 -4.693 RESID 22 (T): HA 4.920 4.920 4.765 0.155 RESID 22 (T): C 176.750 176.750 175.567 1.183 RESID 22 (T): CA 59.690 59.690 60.722 -1.032 RESID 22 (T): CB 71.200 71.200 70.876 0.324 RESID 22 (T): H 7.900 7.900 8.122 -0.222 RESID 23 (I): N 121.190 121.190 122.414 -1.224 RESID 23 (I): HA 3.657 3.657 3.774 -0.117 RESID 23 (I): C 179.040 179.040 177.932 1.108 RESID 23 (I): CA 62.260 62.260 62.574 -0.314 RESID 23 (I): CB 34.350 34.350 36.528 -2.178 RESID 23 (I): H 8.560 8.560 8.887 -0.327 RESID 24 (E): N 120.830 120.830 119.977 0.853 RESID 24 (E): HA 3.917 3.917 3.889 0.028 RESID 24 (E): C 178.640 178.640 178.768 -0.128 RESID 24 (E): CA 60.220 60.220 59.755 0.465 RESID 24 (E): CB 28.280 28.280 28.933 -0.653 RESID 24 (E): H 9.760 9.760 7.790 1.970 RESID 25 (N): N 120.570 120.570 116.788 3.782 RESID 25 (N): HA 4.525 4.525 4.529 -0.004 RESID 25 (N): C 178.380 178.380 177.824 0.556 RESID 25 (N): CA 56.060 56.060 55.793 0.267 RESID 25 (N): CB 38.450 38.450 38.193 0.257 RESID 25 (N): H 7.920 7.920 8.296 -0.376 RESID 26 (V): N 121.710 121.710 121.297 0.413 RESID 26 (V): HA 3.397 3.397 3.728 -0.331 RESID 26 (V): C 177.950 177.950 177.142 0.808 RESID 26 (V): CA 67.660 67.660 65.585 2.075 RESID 26 (V): CB 30.840 30.840 31.520 -0.680 RESID 26 (V): H 8.070 8.070 8.117 -0.047 RESID 27 (K): N 118.860 118.860 119.585 -0.725 RESID 27 (K): HA 4.580 4.580 4.208 0.372 RESID 27 (K): C 180.550 180.550 179.015 1.535 RESID 27 (K): CA 59.250 59.250 59.507 -0.257 RESID 27 (K): CB 33.730 33.730 32.159 1.571 RESID 27 (K): H 8.560 8.560 8.249 0.311 RESID 28 (A): N 123.440 123.440 122.303 1.137 RESID 28 (A): HA 4.160 4.160 4.126 0.034 RESID 28 (A): C 180.300 180.300 178.951 1.349 RESID 28 (A): CA 55.370 55.370 54.942 0.428 RESID 28 (A): CB 17.710 17.710 18.278 -0.568 RESID 28 (A): H 8.060 8.060 8.349 -0.289 RESID 29 (K): N 119.940 119.940 119.915 0.025 RESID 29 (K): HA 4.207 4.207 3.985 0.222 RESID 29 (K): C 180.320 180.320 179.004 1.316 RESID 29 (K): CA 59.650 59.650 59.514 0.136 RESID 29 (K): CB 33.290 33.290 32.317 0.973 RESID 29 (K): H 7.850 7.850 7.420 0.430 RESID 30 (I): N 121.080 121.080 119.987 1.093 RESID 30 (I): HA 3.507 3.507 3.548 -0.041 RESID 30 (I): C 178.310 178.310 177.555 0.755 RESID 30 (I): CA 66.150 66.150 65.580 0.570 RESID 30 (I): CB 36.800 36.800 37.449 -0.649 RESID 30 (I): H 8.280 8.280 8.125 0.155 RESID 31 (Q): N 123.490 123.490 119.586 3.904 RESID 31 (Q): HA 3.829 3.829 3.861 -0.032 RESID 31 (Q): C 178.890 178.890 177.851 1.039 RESID 31 (Q): CA 60.000 60.000 58.913 1.087 RESID 31 (Q): CB 27.720 27.720 28.533 -0.813 RESID 31 (Q): H 8.580 8.580 8.073 0.507 RESID 32 (D): N 119.360 119.360 119.551 -0.191 RESID 32 (D): HA 4.354 4.354 4.364 -0.010 RESID 32 (D): C 177.250 177.250 178.275 -1.025 RESID 32 (D): CA 57.190 57.190 56.983 0.207 RESID 32 (D): CB 40.580 40.580 40.928 -0.348 RESID 32 (D): H 8.010 8.010 8.134 -0.124 RESID 33 (K): N 115.130 115.130 118.158 -3.028 RESID 33 (K): HA 4.337 4.337 4.223 0.114 RESID 33 (K): C 177.870 177.870 178.027 -0.157 RESID 33 (K): CA 58.050 58.050 57.978 0.072 RESID 33 (K): CB 34.170 34.170 33.303 0.866 RESID 33 (K): H 7.430 7.430 7.770 -0.340 RESID 34 (E): N 113.870 113.870 113.869 0.001 RESID 34 (E): HA 4.625 4.625 4.533 0.092 RESID 34 (E): C 177.840 177.840 176.470 1.370 RESID 34 (E): CA 55.170 55.170 55.797 -0.627 RESID 34 (E): CB 32.660 32.660 32.117 0.543 RESID 34 (E): H 8.740 8.740 8.261 0.479 RESID 35 (G): N 108.650 108.650 109.430 -0.780 RESID 35 (G): C 173.960 173.960 174.557 -0.597 RESID 35 (G): CA 46.080 46.080 46.098 -0.018 RESID 35 (G): H 8.530 8.530 7.857 0.673 RESID 36 (I): N 119.880 119.880 120.378 -0.498 RESID 36 (I): HA 4.445 4.445 4.308 0.137 RESID 36 (I): C 173.590 173.590 173.830 -0.240 RESID 36 (I): CA 57.750 57.750 58.078 -0.328 RESID 36 (I): CB 40.580 40.580 38.151 2.429 RESID 36 (I): H 6.150 6.150 7.670 -1.520 RESID 37 (P): HA 4.634 4.634 4.839 -0.205 RESID 37 (P): C 176.940 176.940 176.071 0.869 RESID 37 (P): CA 61.660 61.660 60.957 0.703 RESID 37 (P): CB 31.850 31.850 31.246 0.604 RESID 38 (P): HA 4.117 4.117 4.095 0.022 RESID 38 (P): C 178.320 178.320 178.001 0.319 RESID 38 (P): CA 66.260 66.260 65.994 0.266 RESID 38 (P): CB 32.890 32.890 31.820 1.070 RESID 39 (D): N 113.380 113.380 113.779 -0.399 RESID 39 (D): HA 4.430 4.430 4.395 0.035 RESID 39 (D): C 177.090 177.090 177.894 -0.804 RESID 39 (D): CA 55.640 55.640 56.629 -0.989 RESID 39 (D): CB 39.540 39.540 39.537 0.003 RESID 39 (D): H 8.550 8.550 8.672 -0.122 RESID 40 (Q): N 116.780 116.780 118.003 -1.223 RESID 40 (Q): HA 4.464 4.464 4.404 0.060 RESID 40 (Q): C 175.380 175.380 176.090 -0.710 RESID 40 (Q): CA 55.640 55.640 56.017 -0.378 RESID 40 (Q): CB 30.140 30.140 30.133 0.007 RESID 40 (Q): H 7.820 7.820 7.725 0.095 RESID 41 (Q): N 117.720 117.720 120.021 -2.301 RESID 41 (Q): HA 4.244 4.244 4.324 -0.080 RESID 41 (Q): C 176.300 176.300 174.622 1.678 RESID 41 (Q): CA 56.470 56.470 55.619 0.851 RESID 41 (Q): CB 31.650 31.650 28.659 2.991 RESID 41 (Q): H 7.480 7.480 7.607 -0.127 RESID 42 (R): N 122.680 122.680 126.830 -4.150 RESID 42 (R): HA 4.500 4.500 4.369 0.131 RESID 42 (R): C 174.050 174.050 174.710 -0.660 RESID 42 (R): CA 55.050 55.050 55.335 -0.285 RESID 42 (R): CB 31.750 31.750 30.577 1.173 RESID 42 (R): H 8.530 8.530 7.993 0.537 RESID 43 (L): N 124.040 124.040 126.762 -2.722 RESID 43 (L): C 175.290 175.290 176.188 -0.898 RESID 43 (L): CA 52.980 52.980 55.217 -2.237 RESID 43 (L): CB 45.790 45.790 42.498 3.292 RESID 43 (L): H 8.820 8.820 8.601 0.219 RESID 44 (I): N 121.920 121.920 121.949 -0.029 RESID 44 (I): HA 4.992 4.992 4.672 0.320 RESID 44 (I): C 176.060 176.060 174.754 1.306 RESID 44 (I): CA 58.980 58.980 60.900 -1.920 RESID 44 (I): CB 41.420 41.420 41.040 0.380 RESID 44 (I): H 9.030 9.030 8.306 0.724 RESID 45 (F): N 125.390 125.390 128.612 -3.222 RESID 45 (F): HA 5.045 5.045 4.980 0.065 RESID 45 (F): C 174.470 174.470 175.307 -0.837 RESID 45 (F): CA 57.020 57.020 57.209 -0.189 RESID 45 (F): CB 43.760 43.760 42.469 1.290 RESID 45 (F): H 8.830 8.830 8.346 0.484 RESID 46 (A): N 132.200 132.200 122.503 9.697 RESID 46 (A): HA 3.690 3.690 4.491 -0.801 RESID 46 (A): C 177.290 177.290 177.776 -0.486 RESID 46 (A): CA 52.540 52.540 51.589 0.951 RESID 46 (A): CB 16.570 16.570 18.082 -1.512 RESID 46 (A): H 8.810 8.810 8.467 0.343 RESID 47 (G): N 102.340 102.340 111.060 -8.720 RESID 47 (G): C 173.810 173.810 174.370 -0.560 RESID 47 (G): CA 45.350 45.350 45.829 -0.479 RESID 47 (G): H 8.130 8.130 8.604 -0.474 RESID 48 (K): N 121.570 121.570 122.145 -0.575 RESID 48 (K): HA 4.622 4.622 4.696 -0.074 RESID 48 (K): C 174.700 174.700 175.426 -0.726 RESID 48 (K): CA 54.550 54.550 54.586 -0.036 RESID 48 (K): CB 34.530 34.530 34.576 -0.046 RESID 48 (K): H 7.980 7.980 7.936 0.043 RESID 49 (Q): N 122.410 122.410 121.689 0.721 RESID 49 (Q): HA 4.560 4.560 4.757 -0.197 RESID 49 (Q): C 175.670 175.670 175.772 -0.102 RESID 49 (Q): CA 55.740 55.740 56.086 -0.346 RESID 49 (Q): CB 29.000 29.000 29.439 -0.439 RESID 49 (Q): H 8.600 8.600 8.542 0.058 RESID 50 (L): N 125.520 125.520 123.888 1.632 RESID 50 (L): HA 4.090 4.090 4.075 0.015 RESID 50 (L): C 176.660 176.660 176.427 0.233 RESID 50 (L): CA 54.240 54.240 53.712 0.529 RESID 50 (L): CB 41.570 41.570 41.313 0.257 RESID 50 (L): H 8.530 8.530 8.175 0.355 RESID 51 (E): N 122.940 122.940 124.901 -1.961 RESID 51 (E): HA 4.488 4.488 4.257 0.231 RESID 51 (E): C 175.870 175.870 177.100 -1.230 RESID 51 (E): CA 55.960 55.960 56.713 -0.753 RESID 51 (E): CB 31.570 31.570 30.226 1.344 RESID 51 (E): H 8.400 8.400 8.052 0.348 RESID 52 (D): N 120.030 120.030 126.066 -6.036 RESID 52 (D): HA 4.359 4.359 4.411 -0.052 RESID 52 (D): C 177.330 177.330 178.217 -0.887 RESID 52 (D): CA 56.960 56.960 57.823 -0.863 RESID 52 (D): CB 40.850 40.850 40.906 -0.056 RESID 52 (D): H 8.160 8.160 8.799 -0.639 RESID 53 (G): N 106.660 106.660 107.117 -0.457 RESID 53 (G): C 174.870 174.870 174.442 0.428 RESID 53 (G): CA 45.170 45.170 45.154 0.016 RESID 53 (G): H 9.390 9.390 8.474 0.916 RESID 54 (R): N 119.050 119.050 120.720 -1.670 RESID 54 (R): HA 4.695 4.695 4.620 0.075 RESID 54 (R): C 175.350 175.350 175.374 -0.024 RESID 54 (R): CA 54.390 54.390 54.316 0.074 RESID 54 (R): CB 32.650 32.650 32.041 0.609 RESID 54 (R): H 7.460 7.460 7.615 -0.155 RESID 55 (T): N 108.400 108.400 112.485 -4.085 RESID 55 (T): HA 5.240 5.240 4.877 0.363 RESID 55 (T): C 176.560 176.560 176.194 0.366 RESID 55 (T): CA 59.690 59.690 60.601 -0.911 RESID 55 (T): CB 72.260 72.260 70.862 1.398 RESID 55 (T): H 8.730 8.730 8.367 0.363 RESID 56 (L): N 117.920 117.920 120.843 -2.923 RESID 56 (L): HA 4.060 4.060 3.844 0.216 RESID 56 (L): C 180.810 180.810 178.862 1.948 RESID 56 (L): CA 58.710 58.710 58.266 0.444 RESID 56 (L): CB 40.370 40.370 41.277 -0.907 RESID 56 (L): H 8.140 8.140 8.043 0.097 RESID 57 (S): N 113.330 113.330 115.943 -2.613 RESID 57 (S): HA 4.370 4.370 4.010 0.360 RESID 57 (S): C 178.310 178.310 176.935 1.375 RESID 57 (S): CA 61.080 61.080 62.384 -1.304 RESID 57 (S): CB 62.530 62.530 62.702 -0.172 RESID 57 (S): H 8.470 8.470 8.122 0.348 RESID 58 (D): N 124.190 124.190 121.221 2.969 RESID 58 (D): HA 4.296 4.296 4.221 0.075 RESID 58 (D): C 177.400 177.400 177.512 -0.112 RESID 58 (D): CA 57.180 57.180 57.062 0.118 RESID 58 (D): CB 40.100 40.100 40.245 -0.145 RESID 58 (D): H 7.930 7.930 7.795 0.135 RESID 59 (Y): N 115.510 115.510 115.322 0.188 RESID 59 (Y): HA 4.670 4.670 4.562 0.108 RESID 59 (Y): C 174.700 174.700 174.909 -0.209 RESID 59 (Y): CA 58.250 58.250 56.816 1.434 RESID 59 (Y): CB 40.070 40.070 37.749 2.321 RESID 59 (Y): H 7.250 7.250 7.221 0.029 RESID 60 (N): N 115.900 115.900 115.987 -0.087 RESID 60 (N): HA 4.355 4.355 4.314 0.041 RESID 60 (N): C 174.340 174.340 174.477 -0.137 RESID 60 (N): CA 54.120 54.120 54.296 -0.176 RESID 60 (N): CB 37.410 37.410 37.246 0.164 RESID 60 (N): H 8.150 8.150 7.850 0.300 RESID 61 (I): N 118.600 118.600 120.277 -1.677 RESID 61 (I): HA 3.393 3.393 3.926 -0.533 RESID 61 (I): C 174.610 174.610 174.977 -0.367 RESID 61 (I): CA 62.420 62.420 61.562 0.858 RESID 61 (I): CB 36.740 36.740 37.193 -0.453 RESID 61 (I): H 7.250 7.250 8.001 -0.751 RESID 62 (Q): N 124.740 124.740 127.333 -2.593 RESID 62 (Q): HA 4.506 4.506 4.731 -0.225 RESID 62 (Q): C 175.970 175.970 175.278 0.692 RESID 62 (Q): CA 53.660 53.660 53.664 -0.004 RESID 62 (Q): CB 31.650 31.650 30.718 0.932 RESID 62 (Q): H 7.610 7.610 8.027 -0.417 RESID 63 (K): N 120.300 120.300 119.724 0.576 RESID 63 (K): HA 4.001 4.001 3.927 0.074 RESID 63 (K): C 175.810 175.810 176.392 -0.582 RESID 63 (K): CA 57.790 57.790 58.002 -0.212 RESID 63 (K): CB 32.650 32.650 31.639 1.011 RESID 63 (K): H 8.490 8.490 8.686 -0.196 RESID 64 (E): N 113.950 113.950 117.519 -3.569 RESID 64 (E): HA 3.465 3.465 4.076 -0.611 RESID 64 (E): C 175.250 175.250 175.315 -0.065 RESID 64 (E): CA 57.890 57.890 57.609 0.281 RESID 64 (E): CB 25.900 25.900 27.907 -2.006 RESID 64 (E): H 9.280 9.280 8.688 0.592 RESID 65 (S): N 114.730 114.730 114.911 -0.181 RESID 65 (S): HA 4.640 4.640 4.667 -0.027 RESID 65 (S): C 172.160 172.160 173.636 -1.476 RESID 65 (S): CA 60.890 60.890 59.696 1.194 RESID 65 (S): CB 64.910 64.910 64.624 0.286 RESID 65 (S): H 7.670 7.670 7.848 -0.178 RESID 66 (T): N 117.110 117.110 116.633 0.477 RESID 66 (T): HA 5.270 5.270 5.498 -0.228 RESID 66 (T): C 173.950 173.950 173.774 0.176 RESID 66 (T): CA 62.340 62.340 61.999 0.341 RESID 66 (T): CB 70.080 70.080 71.806 -1.726 RESID 66 (T): H 8.730 8.730 8.457 0.273 RESID 67 (L): N 127.110 127.110 125.712 1.398 RESID 67 (L): HA 5.060 5.060 5.162 -0.102 RESID 67 (L): C 175.770 175.770 175.413 0.357 RESID 67 (L): CA 53.900 53.900 53.941 -0.041 RESID 67 (L): CB 44.260 44.260 43.763 0.497 RESID 67 (L): H 9.410 9.410 8.605 0.805 RESID 68 (H): N 118.380 118.380 121.060 -2.680 RESID 68 (H): HA 5.240 5.240 5.809 -0.569 RESID 68 (H): C 173.150 173.150 174.150 -1.000 RESID 68 (H): CA 55.000 55.000 53.660 1.340 RESID 68 (H): CB 30.530 30.530 33.690 -3.160 RESID 68 (H): H 9.230 9.230 8.963 0.267 RESID 69 (L): N 124.460 124.460 120.243 4.217 RESID 69 (L): HA 5.190 5.190 4.793 0.397 RESID 69 (L): C 175.270 175.270 173.894 1.376 RESID 69 (L): CA 53.890 53.890 54.934 -1.044 RESID 69 (L): CB 44.380 44.380 45.637 -1.257 RESID 69 (L): H 8.340 8.340 6.919 1.421 RESID 70 (V): N 126.940 126.940 121.801 5.139 RESID 70 (V): HA 4.350 4.350 4.606 -0.256 RESID 70 (V): C 174.000 174.000 173.592 0.408 RESID 70 (V): CA 60.800 60.800 59.751 1.049 RESID 70 (V): CB 34.910 34.910 35.842 -0.932 RESID 70 (V): H 9.200 9.200 7.962 1.238 RESID 71 (L): N 123.130 123.130 122.114 1.016 RESID 71 (L): HA 5.060 5.060 5.095 -0.035 RESID 71 (L): C 177.830 177.830 176.756 1.074 RESID 71 (L): CA 53.940 53.940 53.047 0.893 RESID 71 (L): CB 42.850 42.850 42.448 0.402 RESID 71 (L): H 8.120 8.120 8.221 -0.101 RESID 72 (R): N 123.490 123.490 126.388 -2.898 RESID 72 (R): HA 4.301 4.301 4.245 0.056 RESID 72 (R): C 175.350 175.350 175.310 0.040 RESID 72 (R): CA 55.610 55.610 56.209 -0.599 RESID 72 (R): CB 31.350 31.350 29.457 1.893 RESID 72 (R): H 8.580 8.580 8.318 0.262 N HA C CA CB H RESID 3 (I): -4.389 -0.047 -1.189 0.414 1.772 0.654 RESID 4 (F): -0.653 0.234 0.332 -0.489 -0.856 0.309 RESID 5 (V): 0.237 -0.327 -0.587 0.027 -0.208 0.043 RESID 6 (K): -0.548 0.456 0.814 -0.902 1.698 -0.063 RESID 7 (T): -0.563 0.305 0.644 0.417 -0.285 0.710 RESID 8 (L): 0.281 0.294 1.515 -0.160 0.254 1.085 RESID 9 (T): -0.436 0.252 -0.182 -1.340 0.793 -0.192 RESID 10 (G): -0.397 ----- 0.293 0.782 ----- -0.046 RESID 11 (K): 0.528 -0.445 0.767 1.559 -1.688 -0.394 RESID 12 (T): 4.063 0.105 0.008 0.349 -0.380 0.230 RESID 13 (I): -1.664 0.133 0.429 -0.578 -0.070 0.484 RESID 14 (T): -2.320 -0.004 -0.119 -0.513 0.025 0.119 RESID 15 (L): -4.068 0.121 -0.410 -0.919 1.826 0.408 RESID 16 (E): -1.073 -0.078 0.072 -0.330 -1.325 -0.431 RESID 17 (V): -3.854 0.025 -0.098 -0.725 0.931 0.071 RESID 18 (E): 0.458 0.215 1.067 -0.592 -1.754 0.197 RESID 19 (P): ----- -0.144 -2.343 0.110 -0.056 ----- RESID 20 (S): -5.221 -0.037 0.293 -0.644 0.506 -0.992 RESID 21 (D): -0.201 -0.022 0.752 1.488 -1.799 -0.024 RESID 22 (T): -4.693 0.155 1.183 -1.032 0.324 -0.222 RESID 23 (I): -1.224 -0.117 1.108 -0.314 -2.178 -0.327 RESID 24 (E): 0.853 0.028 -0.128 0.465 -0.653 1.970 RESID 25 (N): 3.782 -0.004 0.556 0.267 0.257 -0.376 RESID 26 (V): 0.413 -0.331 0.808 2.075 -0.680 -0.047 RESID 27 (K): -0.725 0.372 1.535 -0.257 1.571 0.311 RESID 28 (A): 1.137 0.034 1.349 0.428 -0.568 -0.289 RESID 29 (K): 0.025 0.222 1.316 0.136 0.973 0.430 RESID 30 (I): 1.093 -0.041 0.755 0.570 -0.649 0.155 RESID 31 (Q): 3.904 -0.032 1.039 1.087 -0.813 0.507 RESID 32 (D): -0.191 -0.010 -1.025 0.207 -0.348 -0.124 RESID 33 (K): -3.028 0.114 -0.157 0.072 0.866 -0.340 RESID 34 (E): 0.001 0.092 1.370 -0.627 0.543 0.479 RESID 35 (G): -0.780 ----- -0.597 -0.018 ----- 0.673 RESID 36 (I): -0.498 0.137 -0.240 -0.328 2.429 -1.520 RESID 37 (P): ----- -0.205 0.869 0.703 0.604 ----- RESID 38 (P): ----- 0.022 0.319 0.266 1.070 ----- RESID 39 (D): -0.399 0.035 -0.804 -0.989 0.003 -0.122 RESID 40 (Q): -1.223 0.060 -0.710 -0.378 0.007 0.095 RESID 41 (Q): -2.301 -0.080 1.678 0.851 2.991 -0.127 RESID 42 (R): -4.150 0.131 -0.660 -0.285 1.173 0.537 RESID 43 (L): -2.722 ----- -0.898 -2.237 3.292 0.219 RESID 44 (I): -0.029 0.320 1.306 -1.920 0.380 0.724 RESID 45 (F): -3.222 0.065 -0.837 -0.189 1.290 0.484 RESID 46 (A): 9.697 -0.801 -0.486 0.951 -1.512 0.343 RESID 47 (G): -8.720 ----- -0.560 -0.479 ----- -0.474 RESID 48 (K): -0.575 -0.074 -0.726 -0.036 -0.046 0.043 RESID 49 (Q): 0.721 -0.197 -0.102 -0.346 -0.439 0.058 RESID 50 (L): 1.632 0.015 0.233 0.529 0.257 0.355 RESID 51 (E): -1.961 0.231 -1.230 -0.753 1.344 0.348 RESID 52 (D): -6.036 -0.052 -0.887 -0.863 -0.056 -0.639 RESID 53 (G): -0.457 ----- 0.428 0.016 ----- 0.916 RESID 54 (R): -1.670 0.075 -0.024 0.074 0.609 -0.155 RESID 55 (T): -4.085 0.363 0.366 -0.911 1.398 0.363 RESID 56 (L): -2.923 0.216 1.948 0.444 -0.907 0.097 RESID 57 (S): -2.613 0.360 1.375 -1.304 -0.172 0.348 RESID 58 (D): 2.969 0.075 -0.112 0.118 -0.145 0.135 RESID 59 (Y): 0.188 0.108 -0.209 1.434 2.321 0.029 RESID 60 (N): -0.087 0.041 -0.137 -0.176 0.164 0.300 RESID 61 (I): -1.677 -0.533 -0.367 0.858 -0.453 -0.751 RESID 62 (Q): -2.593 -0.225 0.692 -0.004 0.932 -0.417 RESID 63 (K): 0.576 0.074 -0.582 -0.212 1.011 -0.196 RESID 64 (E): -3.569 -0.611 -0.065 0.281 -2.006 0.592 RESID 65 (S): -0.181 -0.027 -1.476 1.194 0.286 -0.178 RESID 66 (T): 0.477 -0.228 0.176 0.341 -1.726 0.273 RESID 67 (L): 1.398 -0.102 0.357 -0.041 0.497 0.805 RESID 68 (H): -2.680 -0.569 -1.000 1.340 -3.160 0.267 RESID 69 (L): 4.217 0.397 1.376 -1.044 -1.257 1.421 RESID 70 (V): 5.139 -0.256 0.408 1.049 -0.932 1.238 RESID 71 (L): 1.016 -0.035 1.074 0.893 0.402 -0.101 RESID 72 (R): -2.898 0.056 0.040 -0.599 1.893 0.262 DATA CS_STAT_INFO N RMS: 2.866 ppm Count: 68 Average Difference: 0.706 +/- 2.798 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 74 Average Difference: -0.039 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.876 ppm Count: 71 Average Difference: -0.178 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 0.805 ppm Count: 71 Average Difference: 0.011 +/- 0.810 ppm DATA CS_STAT_INFO CB RMS: 1.257 ppm Count: 67 Average Difference: -0.164 +/- 1.255 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 68 Average Difference: -0.160 +/- 0.538 ppm ############################################################################ For conformer 102: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.325 1.895 RESID 2 (Q): HA 5.249 5.249 5.380 -0.131 RESID 2 (Q): C 175.920 175.920 175.201 0.719 RESID 2 (Q): CA 55.080 55.080 54.817 0.263 RESID 2 (Q): CB 30.760 30.760 30.881 -0.121 RESID 2 (Q): H 8.900 8.900 8.398 0.502 RESID 3 (I): N 115.340 115.340 117.462 -2.122 RESID 3 (I): HA 4.213 4.213 4.344 -0.131 RESID 3 (I): C 172.450 172.450 173.317 -0.867 RESID 3 (I): CA 59.570 59.570 59.864 -0.294 RESID 3 (I): CB 42.210 42.210 41.790 0.420 RESID 3 (I): H 8.320 8.320 8.652 -0.332 RESID 4 (F): N 118.110 118.110 120.523 -2.413 RESID 4 (F): HA 5.630 5.630 5.261 0.369 RESID 4 (F): C 175.320 175.320 174.802 0.518 RESID 4 (F): CA 55.210 55.210 56.253 -1.043 RESID 4 (F): CB 41.480 41.480 42.474 -0.994 RESID 4 (F): H 8.610 8.610 8.323 0.287 RESID 5 (V): N 121.000 121.000 122.835 -1.835 RESID 5 (V): HA 4.725 4.725 4.783 -0.058 RESID 5 (V): C 174.870 174.870 174.764 0.106 RESID 5 (V): CA 60.620 60.620 61.411 -0.791 RESID 5 (V): CB 34.230 34.230 34.043 0.187 RESID 5 (V): H 9.300 9.300 9.255 0.045 RESID 6 (K): N 127.520 127.520 128.944 -1.424 RESID 6 (K): HA 5.367 5.367 5.363 0.004 RESID 6 (K): C 177.140 177.140 176.634 0.506 RESID 6 (K): CA 54.520 54.520 54.721 -0.201 RESID 6 (K): CB 35.050 35.050 33.961 1.089 RESID 6 (K): H 8.820 8.820 8.687 0.133 RESID 7 (T): N 115.400 115.400 116.864 -1.464 RESID 7 (T): HA 4.970 4.970 4.360 0.610 RESID 7 (T): C 176.910 176.910 176.353 0.557 RESID 7 (T): CA 60.470 60.470 60.300 0.170 RESID 7 (T): CB 70.630 70.630 69.644 0.986 RESID 7 (T): H 8.730 8.730 8.481 0.249 RESID 8 (L): N 121.330 121.330 120.024 1.306 RESID 8 (L): HA 4.310 4.310 4.262 0.048 RESID 8 (L): C 178.800 178.800 177.918 0.882 RESID 8 (L): CA 57.580 57.580 57.898 -0.318 RESID 8 (L): CB 41.970 41.970 41.719 0.251 RESID 8 (L): H 9.100 9.100 8.899 0.201 RESID 9 (T): N 105.590 105.590 107.478 -1.888 RESID 9 (T): HA 4.428 4.428 4.294 0.134 RESID 9 (T): C 175.520 175.520 175.598 -0.078 RESID 9 (T): CA 61.400 61.400 62.020 -0.620 RESID 9 (T): CB 69.140 69.140 68.876 0.264 RESID 9 (T): H 7.630 7.630 7.591 0.039 RESID 10 (G): N 108.890 108.890 111.241 -2.351 RESID 10 (G): C 174.070 174.070 173.661 0.409 RESID 10 (G): CA 45.460 45.460 45.066 0.394 RESID 10 (G): H 7.810 7.810 7.784 0.026 RESID 11 (K): N 121.600 121.600 121.139 0.461 RESID 11 (K): HA 4.361 4.361 4.317 0.044 RESID 11 (K): C 175.940 175.940 175.960 -0.020 RESID 11 (K): CA 56.280 56.280 56.286 -0.006 RESID 11 (K): CB 33.200 33.200 33.342 -0.142 RESID 11 (K): H 7.280 7.280 7.457 -0.177 RESID 12 (T): N 120.440 120.440 119.127 1.313 RESID 12 (T): HA 5.046 5.046 4.845 0.201 RESID 12 (T): C 174.320 174.320 174.690 -0.370 RESID 12 (T): CA 62.390 62.390 62.734 -0.344 RESID 12 (T): CB 69.910 69.910 69.697 0.213 RESID 12 (T): H 8.650 8.650 8.275 0.375 RESID 13 (I): N 127.110 127.110 126.744 0.366 RESID 13 (I): HA 4.544 4.544 4.505 0.039 RESID 13 (I): C 175.220 175.220 175.309 -0.089 RESID 13 (I): CA 59.980 59.980 60.281 -0.301 RESID 13 (I): CB 40.950 40.950 41.216 -0.266 RESID 13 (I): H 9.450 9.450 8.959 0.491 RESID 14 (T): N 121.520 121.520 122.099 -0.579 RESID 14 (T): HA 4.964 4.964 5.128 -0.164 RESID 14 (T): C 173.790 173.790 173.751 0.039 RESID 14 (T): CA 61.940 61.940 61.303 0.637 RESID 14 (T): CB 69.650 69.650 70.124 -0.474 RESID 14 (T): H 8.710 8.710 8.322 0.388 RESID 15 (L): N 124.800 124.800 125.590 -0.790 RESID 15 (L): HA 4.780 4.780 4.684 0.096 RESID 15 (L): C 174.670 174.670 174.802 -0.132 RESID 15 (L): CA 52.830 52.830 53.834 -1.004 RESID 15 (L): CB 47.070 47.070 46.194 0.876 RESID 15 (L): H 8.710 8.710 8.389 0.321 RESID 16 (E): N 122.160 122.160 123.716 -1.556 RESID 16 (E): HA 4.917 4.917 4.696 0.221 RESID 16 (E): C 175.860 175.860 175.749 0.111 RESID 16 (E): CA 54.820 54.820 55.245 -0.425 RESID 16 (E): CB 29.450 29.450 29.595 -0.145 RESID 16 (E): H 8.140 8.140 8.613 -0.473 RESID 17 (V): N 117.210 117.210 120.762 -3.552 RESID 17 (V): HA 4.714 4.714 4.782 -0.068 RESID 17 (V): C 174.160 174.160 175.510 -1.350 RESID 17 (V): CA 58.430 58.430 58.525 -0.095 RESID 17 (V): CB 36.400 36.400 34.580 1.820 RESID 17 (V): H 8.900 8.900 8.386 0.514 RESID 18 (E): N 118.990 118.990 118.149 0.841 RESID 18 (E): HA 5.079 5.079 4.784 0.295 RESID 18 (E): C 176.160 176.160 174.878 1.282 RESID 18 (E): CA 52.720 52.720 52.995 -0.275 RESID 18 (E): CB 30.310 30.310 31.464 -1.154 RESID 18 (E): H 8.640 8.640 8.098 0.542 RESID 19 (P): HA 4.141 4.141 4.544 -0.403 RESID 19 (P): C 175.310 175.310 177.092 -1.782 RESID 19 (P): CA 65.470 65.470 64.334 1.136 RESID 19 (P): CB 31.950 31.950 31.929 0.021 RESID 20 (S): N 103.400 103.400 112.120 -8.720 RESID 20 (S): HA 4.370 4.370 4.352 0.018 RESID 20 (S): C 174.660 174.660 174.787 -0.127 RESID 20 (S): CA 57.400 57.400 58.653 -1.253 RESID 20 (S): CB 63.370 63.370 63.189 0.181 RESID 20 (S): H 7.040 7.040 7.971 -0.931 RESID 21 (D): N 123.480 123.480 124.564 -1.084 RESID 21 (D): HA 4.695 4.695 4.753 -0.058 RESID 21 (D): C 176.360 176.360 175.769 0.591 RESID 21 (D): CA 55.700 55.700 54.832 0.868 RESID 21 (D): CB 40.800 40.800 41.951 -1.151 RESID 21 (D): H 8.030 8.030 7.728 0.302 RESID 22 (T): N 108.800 108.800 111.631 -2.831 RESID 22 (T): HA 4.920 4.920 4.944 -0.024 RESID 22 (T): C 176.750 176.750 176.079 0.671 RESID 22 (T): CA 59.690 59.690 60.340 -0.650 RESID 22 (T): CB 71.200 71.200 71.358 -0.158 RESID 22 (T): H 7.900 7.900 8.137 -0.237 RESID 23 (I): N 121.190 121.190 123.315 -2.125 RESID 23 (I): HA 3.657 3.657 3.672 -0.015 RESID 23 (I): C 179.040 179.040 177.797 1.243 RESID 23 (I): CA 62.260 62.260 62.895 -0.635 RESID 23 (I): CB 34.350 34.350 36.348 -1.998 RESID 23 (I): H 8.560 8.560 9.009 -0.449 RESID 24 (E): N 120.830 120.830 119.493 1.337 RESID 24 (E): HA 3.917 3.917 3.933 -0.016 RESID 24 (E): C 178.640 178.640 179.062 -0.422 RESID 24 (E): CA 60.220 60.220 59.411 0.809 RESID 24 (E): CB 28.280 28.280 29.494 -1.214 RESID 24 (E): H 9.760 9.760 7.996 1.764 RESID 25 (N): N 120.570 120.570 118.629 1.941 RESID 25 (N): HA 4.525 4.525 4.512 0.013 RESID 25 (N): C 178.380 178.380 177.903 0.477 RESID 25 (N): CA 56.060 56.060 55.691 0.369 RESID 25 (N): CB 38.450 38.450 38.219 0.231 RESID 25 (N): H 7.920 7.920 7.560 0.360 RESID 26 (V): N 121.710 121.710 117.466 4.244 RESID 26 (V): HA 3.397 3.397 3.683 -0.286 RESID 26 (V): C 177.950 177.950 177.711 0.239 RESID 26 (V): CA 67.660 67.660 65.831 1.829 RESID 26 (V): CB 30.840 30.840 30.391 0.449 RESID 26 (V): H 8.070 8.070 8.506 -0.436 RESID 27 (K): N 118.860 118.860 118.851 0.009 RESID 27 (K): HA 4.580 4.580 4.375 0.205 RESID 27 (K): C 180.550 180.550 178.415 2.135 RESID 27 (K): CA 59.250 59.250 59.004 0.246 RESID 27 (K): CB 33.730 33.730 32.176 1.554 RESID 27 (K): H 8.560 8.560 8.105 0.455 RESID 28 (A): N 123.440 123.440 120.867 2.573 RESID 28 (A): HA 4.160 4.160 4.514 -0.354 RESID 28 (A): C 180.300 180.300 179.089 1.211 RESID 28 (A): CA 55.370 55.370 54.332 1.038 RESID 28 (A): CB 17.710 17.710 18.485 -0.776 RESID 28 (A): H 8.060 8.060 7.749 0.311 RESID 29 (K): N 119.940 119.940 119.300 0.640 RESID 29 (K): HA 4.207 4.207 4.123 0.084 RESID 29 (K): C 180.320 180.320 178.556 1.764 RESID 29 (K): CA 59.650 59.650 58.616 1.034 RESID 29 (K): CB 33.290 33.290 32.550 0.740 RESID 29 (K): H 7.850 7.850 7.388 0.462 RESID 30 (I): N 121.080 121.080 120.445 0.635 RESID 30 (I): HA 3.507 3.507 3.555 -0.048 RESID 30 (I): C 178.310 178.310 177.759 0.551 RESID 30 (I): CA 66.150 66.150 64.935 1.215 RESID 30 (I): CB 36.800 36.800 37.798 -0.998 RESID 30 (I): H 8.280 8.280 7.808 0.472 RESID 31 (Q): N 123.490 123.490 120.440 3.050 RESID 31 (Q): HA 3.829 3.829 3.985 -0.156 RESID 31 (Q): C 178.890 178.890 178.193 0.697 RESID 31 (Q): CA 60.000 60.000 59.168 0.832 RESID 31 (Q): CB 27.720 27.720 28.342 -0.622 RESID 31 (Q): H 8.580 8.580 8.250 0.330 RESID 32 (D): N 119.360 119.360 118.534 0.826 RESID 32 (D): HA 4.354 4.354 4.397 -0.043 RESID 32 (D): C 177.250 177.250 177.601 -0.351 RESID 32 (D): CA 57.190 57.190 56.387 0.803 RESID 32 (D): CB 40.580 40.580 40.708 -0.128 RESID 32 (D): H 8.010 8.010 7.941 0.069 RESID 33 (K): N 115.130 115.130 117.013 -1.883 RESID 33 (K): HA 4.337 4.337 4.450 -0.113 RESID 33 (K): C 177.870 177.870 177.990 -0.120 RESID 33 (K): CA 58.050 58.050 57.767 0.283 RESID 33 (K): CB 34.170 34.170 33.843 0.327 RESID 33 (K): H 7.430 7.430 7.870 -0.440 RESID 34 (E): N 113.870 113.870 116.661 -2.791 RESID 34 (E): HA 4.625 4.625 4.366 0.259 RESID 34 (E): C 177.840 177.840 177.655 0.185 RESID 34 (E): CA 55.170 55.170 56.519 -1.349 RESID 34 (E): CB 32.660 32.660 31.122 1.538 RESID 34 (E): H 8.740 8.740 7.898 0.842 RESID 35 (G): N 108.650 108.650 109.270 -0.620 RESID 35 (G): C 173.960 173.960 174.678 -0.718 RESID 35 (G): CA 46.080 46.080 45.673 0.407 RESID 35 (G): H 8.530 8.530 8.143 0.387 RESID 36 (I): N 119.880 119.880 117.946 1.934 RESID 36 (I): HA 4.445 4.445 4.656 -0.211 RESID 36 (I): C 173.590 173.590 173.731 -0.141 RESID 36 (I): CA 57.750 57.750 57.080 0.670 RESID 36 (I): CB 40.580 40.580 37.239 3.341 RESID 36 (I): H 6.150 6.150 7.599 -1.449 RESID 37 (P): HA 4.634 4.634 4.744 -0.110 RESID 37 (P): C 176.940 176.940 175.958 0.982 RESID 37 (P): CA 61.660 61.660 61.937 -0.277 RESID 37 (P): CB 31.850 31.850 30.569 1.282 RESID 38 (P): HA 4.117 4.117 4.279 -0.162 RESID 38 (P): C 178.320 178.320 177.918 0.402 RESID 38 (P): CA 66.260 66.260 65.495 0.765 RESID 38 (P): CB 32.890 32.890 31.782 1.108 RESID 39 (D): N 113.380 113.380 115.756 -2.376 RESID 39 (D): HA 4.430 4.430 4.575 -0.145 RESID 39 (D): C 177.090 177.090 177.160 -0.070 RESID 39 (D): CA 55.640 55.640 55.474 0.166 RESID 39 (D): CB 39.540 39.540 40.164 -0.624 RESID 39 (D): H 8.550 8.550 8.576 -0.026 RESID 40 (Q): N 116.780 116.780 117.235 -0.455 RESID 40 (Q): HA 4.464 4.464 4.299 0.165 RESID 40 (Q): C 175.380 175.380 176.174 -0.794 RESID 40 (Q): CA 55.640 55.640 56.599 -0.959 RESID 40 (Q): CB 30.140 30.140 29.188 0.952 RESID 40 (Q): H 7.820 7.820 7.946 -0.126 RESID 41 (Q): N 117.720 117.720 118.249 -0.529 RESID 41 (Q): HA 4.244 4.244 4.669 -0.425 RESID 41 (Q): C 176.300 176.300 175.277 1.023 RESID 41 (Q): CA 56.470 56.470 56.201 0.269 RESID 41 (Q): CB 31.650 31.650 30.237 1.413 RESID 41 (Q): H 7.480 7.480 7.708 -0.228 RESID 42 (R): N 122.680 122.680 121.481 1.199 RESID 42 (R): HA 4.500 4.500 4.668 -0.168 RESID 42 (R): C 174.050 174.050 173.896 0.154 RESID 42 (R): CA 55.050 55.050 55.125 -0.075 RESID 42 (R): CB 31.750 31.750 33.732 -1.982 RESID 42 (R): H 8.530 8.530 8.132 0.398 RESID 43 (L): N 124.040 124.040 125.562 -1.522 RESID 43 (L): C 175.290 175.290 175.720 -0.430 RESID 43 (L): CA 52.980 52.980 53.445 -0.465 RESID 43 (L): CB 45.790 45.790 44.490 1.300 RESID 43 (L): H 8.820 8.820 8.752 0.068 RESID 44 (I): N 121.920 121.920 121.041 0.879 RESID 44 (I): HA 4.992 4.992 4.860 0.132 RESID 44 (I): C 176.060 176.060 174.224 1.836 RESID 44 (I): CA 58.980 58.980 60.493 -1.513 RESID 44 (I): CB 41.420 41.420 40.712 0.708 RESID 44 (I): H 9.030 9.030 8.369 0.661 RESID 45 (F): N 125.390 125.390 127.646 -2.256 RESID 45 (F): HA 5.045 5.045 5.012 0.033 RESID 45 (F): C 174.470 174.470 174.186 0.284 RESID 45 (F): CA 57.020 57.020 56.663 0.357 RESID 45 (F): CB 43.760 43.760 43.140 0.620 RESID 45 (F): H 8.830 8.830 8.876 -0.046 RESID 46 (A): N 132.200 132.200 129.240 2.960 RESID 46 (A): HA 3.690 3.690 3.544 0.146 RESID 46 (A): C 177.290 177.290 177.651 -0.361 RESID 46 (A): CA 52.540 52.540 52.105 0.435 RESID 46 (A): CB 16.570 16.570 16.339 0.231 RESID 46 (A): H 8.810 8.810 8.536 0.274 RESID 47 (G): N 102.340 102.340 102.566 -0.226 RESID 47 (G): C 173.810 173.810 174.077 -0.267 RESID 47 (G): CA 45.350 45.350 45.086 0.264 RESID 47 (G): H 8.130 8.130 8.423 -0.293 RESID 48 (K): N 121.570 121.570 120.860 0.710 RESID 48 (K): HA 4.622 4.622 4.592 0.030 RESID 48 (K): C 174.700 174.700 175.484 -0.784 RESID 48 (K): CA 54.550 54.550 54.935 -0.385 RESID 48 (K): CB 34.530 34.530 34.228 0.302 RESID 48 (K): H 7.980 7.980 7.834 0.146 RESID 49 (Q): N 122.410 122.410 123.331 -0.921 RESID 49 (Q): HA 4.560 4.560 4.617 -0.057 RESID 49 (Q): C 175.670 175.670 176.003 -0.333 RESID 49 (Q): CA 55.740 55.740 56.174 -0.434 RESID 49 (Q): CB 29.000 29.000 29.703 -0.703 RESID 49 (Q): H 8.600 8.600 8.574 0.026 RESID 50 (L): N 125.520 125.520 123.242 2.278 RESID 50 (L): HA 4.090 4.090 4.399 -0.309 RESID 50 (L): C 176.660 176.660 175.837 0.823 RESID 50 (L): CA 54.240 54.240 54.610 -0.370 RESID 50 (L): CB 41.570 41.570 43.030 -1.460 RESID 50 (L): H 8.530 8.530 8.770 -0.240 RESID 51 (E): N 122.940 122.940 118.251 4.689 RESID 51 (E): HA 4.488 4.488 4.450 0.038 RESID 51 (E): C 175.870 175.870 175.635 0.235 RESID 51 (E): CA 55.960 55.960 55.755 0.205 RESID 51 (E): CB 31.570 31.570 32.964 -1.394 RESID 51 (E): H 8.400 8.400 8.363 0.037 RESID 52 (D): N 120.030 120.030 124.154 -4.124 RESID 52 (D): HA 4.359 4.359 4.556 -0.197 RESID 52 (D): C 177.330 177.330 177.741 -0.411 RESID 52 (D): CA 56.960 56.960 56.575 0.384 RESID 52 (D): CB 40.850 40.850 41.083 -0.233 RESID 52 (D): H 8.160 8.160 8.692 -0.532 RESID 53 (G): N 106.660 106.660 106.610 0.050 RESID 53 (G): C 174.870 174.870 173.569 1.301 RESID 53 (G): CA 45.170 45.170 44.904 0.266 RESID 53 (G): H 9.390 9.390 8.650 0.740 RESID 54 (R): N 119.050 119.050 117.661 1.389 RESID 54 (R): HA 4.695 4.695 4.552 0.143 RESID 54 (R): C 175.350 175.350 174.388 0.962 RESID 54 (R): CA 54.390 54.390 53.823 0.567 RESID 54 (R): CB 32.650 32.650 32.273 0.377 RESID 54 (R): H 7.460 7.460 7.209 0.251 RESID 55 (T): N 108.400 108.400 111.191 -2.791 RESID 55 (T): HA 5.240 5.240 4.913 0.327 RESID 55 (T): C 176.560 176.560 176.672 -0.112 RESID 55 (T): CA 59.690 59.690 60.099 -0.409 RESID 55 (T): CB 72.260 72.260 70.872 1.388 RESID 55 (T): H 8.730 8.730 8.714 0.016 RESID 56 (L): N 117.920 117.920 123.138 -5.218 RESID 56 (L): HA 4.060 4.060 4.009 0.051 RESID 56 (L): C 180.810 180.810 178.727 2.083 RESID 56 (L): CA 58.710 58.710 58.731 -0.021 RESID 56 (L): CB 40.370 40.370 41.358 -0.989 RESID 56 (L): H 8.140 8.140 8.436 -0.296 RESID 57 (S): N 113.330 113.330 114.765 -1.435 RESID 57 (S): HA 4.370 4.370 4.141 0.229 RESID 57 (S): C 178.310 178.310 176.643 1.667 RESID 57 (S): CA 61.080 61.080 61.961 -0.881 RESID 57 (S): CB 62.530 62.530 62.778 -0.248 RESID 57 (S): H 8.470 8.470 8.122 0.348 RESID 58 (D): N 124.190 124.190 121.517 2.673 RESID 58 (D): HA 4.296 4.296 4.289 0.007 RESID 58 (D): C 177.400 177.400 176.654 0.746 RESID 58 (D): CA 57.180 57.180 56.480 0.700 RESID 58 (D): CB 40.100 40.100 40.247 -0.147 RESID 58 (D): H 7.930 7.930 8.121 -0.191 RESID 59 (Y): N 115.510 115.510 115.121 0.389 RESID 59 (Y): HA 4.670 4.670 4.710 -0.040 RESID 59 (Y): C 174.700 174.700 175.148 -0.448 RESID 59 (Y): CA 58.250 58.250 57.377 0.873 RESID 59 (Y): CB 40.070 40.070 39.072 0.998 RESID 59 (Y): H 7.250 7.250 7.275 -0.025 RESID 60 (N): N 115.900 115.900 115.990 -0.090 RESID 60 (N): HA 4.355 4.355 4.374 -0.019 RESID 60 (N): C 174.340 174.340 174.467 -0.127 RESID 60 (N): CA 54.120 54.120 54.117 0.002 RESID 60 (N): CB 37.410 37.410 37.596 -0.186 RESID 60 (N): H 8.150 8.150 7.863 0.287 RESID 61 (I): N 118.600 118.600 121.395 -2.795 RESID 61 (I): HA 3.393 3.393 3.723 -0.330 RESID 61 (I): C 174.610 174.610 174.990 -0.380 RESID 61 (I): CA 62.420 62.420 61.595 0.825 RESID 61 (I): CB 36.740 36.740 36.035 0.705 RESID 61 (I): H 7.250 7.250 7.636 -0.386 RESID 62 (Q): N 124.740 124.740 124.895 -0.155 RESID 62 (Q): HA 4.506 4.506 4.423 0.083 RESID 62 (Q): C 175.970 175.970 176.435 -0.465 RESID 62 (Q): CA 53.660 53.660 53.825 -0.166 RESID 62 (Q): CB 31.650 31.650 29.542 2.108 RESID 62 (Q): H 7.610 7.610 7.780 -0.170 RESID 63 (K): N 120.300 120.300 120.559 -0.259 RESID 63 (K): HA 4.001 4.001 4.040 -0.039 RESID 63 (K): C 175.810 175.810 177.163 -1.353 RESID 63 (K): CA 57.790 57.790 57.895 -0.105 RESID 63 (K): CB 32.650 32.650 31.547 1.103 RESID 63 (K): H 8.490 8.490 8.781 -0.291 RESID 64 (E): N 113.950 113.950 119.281 -5.331 RESID 64 (E): HA 3.465 3.465 3.974 -0.508 RESID 64 (E): C 175.250 175.250 175.688 -0.438 RESID 64 (E): CA 57.890 57.890 57.691 0.199 RESID 64 (E): CB 25.900 25.900 29.032 -3.132 RESID 64 (E): H 9.280 9.280 9.027 0.253 RESID 65 (S): N 114.730 114.730 116.015 -1.285 RESID 65 (S): HA 4.640 4.640 4.462 0.178 RESID 65 (S): C 172.160 172.160 174.195 -2.035 RESID 65 (S): CA 60.890 60.890 60.118 0.772 RESID 65 (S): CB 64.910 64.910 63.798 1.112 RESID 65 (S): H 7.670 7.670 7.792 -0.122 RESID 66 (T): N 117.110 117.110 121.619 -4.509 RESID 66 (T): HA 5.270 5.270 4.849 0.421 RESID 66 (T): C 173.950 173.950 174.115 -0.165 RESID 66 (T): CA 62.340 62.340 63.015 -0.675 RESID 66 (T): CB 70.080 70.080 69.288 0.792 RESID 66 (T): H 8.730 8.730 8.558 0.172 RESID 67 (L): N 127.110 127.110 128.233 -1.123 RESID 67 (L): HA 5.060 5.060 4.823 0.237 RESID 67 (L): C 175.770 175.770 175.455 0.315 RESID 67 (L): CA 53.900 53.900 53.761 0.139 RESID 67 (L): CB 44.260 44.260 44.000 0.260 RESID 67 (L): H 9.410 9.410 9.062 0.348 RESID 68 (H): N 118.380 118.380 122.018 -3.638 RESID 68 (H): HA 5.240 5.240 5.402 -0.162 RESID 68 (H): C 173.150 173.150 173.657 -0.507 RESID 68 (H): CA 55.000 55.000 54.323 0.677 RESID 68 (H): CB 30.530 30.530 33.614 -3.084 RESID 68 (H): H 9.230 9.230 9.012 0.218 RESID 69 (L): N 124.460 124.460 123.963 0.497 RESID 69 (L): HA 5.190 5.190 5.373 -0.183 RESID 69 (L): C 175.270 175.270 175.217 0.053 RESID 69 (L): CA 53.890 53.890 53.683 0.207 RESID 69 (L): CB 44.380 44.380 45.727 -1.347 RESID 69 (L): H 8.340 8.340 7.410 0.930 RESID 70 (V): N 126.940 126.940 120.814 6.126 RESID 70 (V): HA 4.350 4.350 4.590 -0.240 RESID 70 (V): C 174.000 174.000 174.171 -0.171 RESID 70 (V): CA 60.800 60.800 59.467 1.333 RESID 70 (V): CB 34.910 34.910 35.150 -0.240 RESID 70 (V): H 9.200 9.200 8.749 0.451 RESID 71 (L): N 123.130 123.130 120.622 2.508 RESID 71 (L): HA 5.060 5.060 5.139 -0.079 RESID 71 (L): C 177.830 177.830 176.785 1.045 RESID 71 (L): CA 53.940 53.940 52.892 1.048 RESID 71 (L): CB 42.850 42.850 44.331 -1.481 RESID 71 (L): H 8.120 8.120 8.302 -0.182 RESID 72 (R): N 123.490 123.490 125.100 -1.610 RESID 72 (R): HA 4.301 4.301 4.345 -0.044 RESID 72 (R): C 175.350 175.350 175.204 0.146 RESID 72 (R): CA 55.610 55.610 56.352 -0.742 RESID 72 (R): CB 31.350 31.350 30.992 0.358 RESID 72 (R): H 8.580 8.580 8.470 0.110 N HA C CA CB H RESID 3 (I): -2.122 -0.131 -0.867 -0.294 0.420 -0.332 RESID 4 (F): -2.413 0.369 0.518 -1.043 -0.994 0.287 RESID 5 (V): -1.835 -0.058 0.106 -0.791 0.187 0.045 RESID 6 (K): -1.424 0.004 0.506 -0.201 1.089 0.133 RESID 7 (T): -1.464 0.610 0.557 0.170 0.986 0.249 RESID 8 (L): 1.306 0.048 0.882 -0.318 0.251 0.201 RESID 9 (T): -1.888 0.134 -0.078 -0.620 0.264 0.039 RESID 10 (G): -2.351 ----- 0.409 0.394 ----- 0.026 RESID 11 (K): 0.461 0.044 -0.020 -0.006 -0.142 -0.177 RESID 12 (T): 1.313 0.201 -0.370 -0.344 0.213 0.375 RESID 13 (I): 0.366 0.039 -0.089 -0.301 -0.266 0.491 RESID 14 (T): -0.579 -0.164 0.039 0.637 -0.474 0.388 RESID 15 (L): -0.790 0.096 -0.132 -1.004 0.876 0.321 RESID 16 (E): -1.556 0.221 0.111 -0.425 -0.145 -0.473 RESID 17 (V): -3.552 -0.068 -1.350 -0.095 1.820 0.514 RESID 18 (E): 0.841 0.295 1.282 -0.275 -1.154 0.542 RESID 19 (P): ----- -0.403 -1.782 1.136 0.021 ----- RESID 20 (S): -8.720 0.018 -0.127 -1.253 0.181 -0.931 RESID 21 (D): -1.084 -0.058 0.591 0.868 -1.151 0.302 RESID 22 (T): -2.831 -0.024 0.671 -0.650 -0.158 -0.237 RESID 23 (I): -2.125 -0.015 1.243 -0.635 -1.998 -0.449 RESID 24 (E): 1.337 -0.016 -0.422 0.809 -1.214 1.764 RESID 25 (N): 1.941 0.013 0.477 0.369 0.231 0.360 RESID 26 (V): 4.244 -0.286 0.239 1.829 0.449 -0.436 RESID 27 (K): 0.009 0.205 2.135 0.246 1.554 0.455 RESID 28 (A): 2.573 -0.354 1.211 1.038 -0.776 0.311 RESID 29 (K): 0.640 0.084 1.764 1.034 0.740 0.462 RESID 30 (I): 0.635 -0.048 0.551 1.215 -0.998 0.472 RESID 31 (Q): 3.050 -0.156 0.697 0.832 -0.622 0.330 RESID 32 (D): 0.826 -0.043 -0.351 0.803 -0.128 0.069 RESID 33 (K): -1.883 -0.113 -0.120 0.283 0.327 -0.440 RESID 34 (E): -2.791 0.259 0.185 -1.349 1.538 0.842 RESID 35 (G): -0.620 ----- -0.718 0.407 ----- 0.387 RESID 36 (I): 1.934 -0.211 -0.141 0.670 3.341 -1.449 RESID 37 (P): ----- -0.110 0.982 -0.277 1.282 ----- RESID 38 (P): ----- -0.162 0.402 0.765 1.108 ----- RESID 39 (D): -2.376 -0.145 -0.070 0.166 -0.624 -0.026 RESID 40 (Q): -0.455 0.165 -0.794 -0.959 0.952 -0.126 RESID 41 (Q): -0.529 -0.425 1.023 0.269 1.413 -0.228 RESID 42 (R): 1.199 -0.168 0.154 -0.075 -1.982 0.398 RESID 43 (L): -1.522 ----- -0.430 -0.465 1.300 0.068 RESID 44 (I): 0.879 0.132 1.836 -1.513 0.708 0.661 RESID 45 (F): -2.256 0.033 0.284 0.357 0.620 -0.046 RESID 46 (A): 2.960 0.146 -0.361 0.435 0.231 0.274 RESID 47 (G): -0.226 ----- -0.267 0.264 ----- -0.293 RESID 48 (K): 0.710 0.030 -0.784 -0.385 0.302 0.146 RESID 49 (Q): -0.921 -0.057 -0.333 -0.434 -0.703 0.026 RESID 50 (L): 2.278 -0.309 0.823 -0.370 -1.460 -0.240 RESID 51 (E): 4.689 0.038 0.235 0.205 -1.394 0.037 RESID 52 (D): -4.124 -0.197 -0.411 0.384 -0.233 -0.532 RESID 53 (G): 0.050 ----- 1.301 0.266 ----- 0.740 RESID 54 (R): 1.389 0.143 0.962 0.567 0.377 0.251 RESID 55 (T): -2.791 0.327 -0.112 -0.409 1.388 0.016 RESID 56 (L): -5.218 0.051 2.083 -0.021 -0.989 -0.296 RESID 57 (S): -1.435 0.229 1.667 -0.881 -0.248 0.348 RESID 58 (D): 2.673 0.007 0.746 0.700 -0.147 -0.191 RESID 59 (Y): 0.389 -0.040 -0.448 0.873 0.998 -0.025 RESID 60 (N): -0.090 -0.019 -0.127 0.002 -0.186 0.287 RESID 61 (I): -2.795 -0.330 -0.380 0.825 0.705 -0.386 RESID 62 (Q): -0.155 0.083 -0.465 -0.166 2.108 -0.170 RESID 63 (K): -0.259 -0.039 -1.353 -0.105 1.103 -0.291 RESID 64 (E): -5.331 -0.508 -0.438 0.199 -3.132 0.253 RESID 65 (S): -1.285 0.178 -2.035 0.772 1.112 -0.122 RESID 66 (T): -4.509 0.421 -0.165 -0.675 0.792 0.172 RESID 67 (L): -1.123 0.237 0.315 0.139 0.260 0.348 RESID 68 (H): -3.638 -0.162 -0.507 0.677 -3.084 0.218 RESID 69 (L): 0.497 -0.183 0.053 0.207 -1.347 0.930 RESID 70 (V): 6.126 -0.240 -0.171 1.333 -0.240 0.451 RESID 71 (L): 2.508 -0.079 1.045 1.048 -1.481 -0.182 RESID 72 (R): -1.610 -0.044 0.146 -0.742 0.358 0.110 DATA CS_STAT_INFO N RMS: 2.524 ppm Count: 68 Average Difference: 0.485 +/- 2.495 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 74 Average Difference: -0.024 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 71 Average Difference: -0.179 +/- 0.827 ppm DATA CS_STAT_INFO CA RMS: 0.694 ppm Count: 71 Average Difference: -0.090 +/- 0.693 ppm DATA CS_STAT_INFO CB RMS: 1.147 ppm Count: 67 Average Difference: -0.060 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 68 Average Difference: -0.111 +/- 0.451 ppm ############################################################################ For conformer 103: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.616 2.604 RESID 2 (Q): HA 5.249 5.249 5.247 0.002 RESID 2 (Q): C 175.920 175.920 175.122 0.798 RESID 2 (Q): CA 55.080 55.080 54.311 0.769 RESID 2 (Q): CB 30.760 30.760 31.134 -0.374 RESID 2 (Q): H 8.900 8.900 8.391 0.509 RESID 3 (I): N 115.340 115.340 116.860 -1.520 RESID 3 (I): HA 4.213 4.213 4.101 0.112 RESID 3 (I): C 172.450 172.450 173.538 -1.088 RESID 3 (I): CA 59.570 59.570 59.740 -0.170 RESID 3 (I): CB 42.210 42.210 41.513 0.697 RESID 3 (I): H 8.320 8.320 7.610 0.710 RESID 4 (F): N 118.110 118.110 119.019 -0.909 RESID 4 (F): HA 5.630 5.630 5.228 0.402 RESID 4 (F): C 175.320 175.320 175.472 -0.152 RESID 4 (F): CA 55.210 55.210 55.710 -0.500 RESID 4 (F): CB 41.480 41.480 41.980 -0.500 RESID 4 (F): H 8.610 8.610 7.964 0.646 RESID 5 (V): N 121.000 121.000 121.602 -0.602 RESID 5 (V): HA 4.725 4.725 4.905 -0.180 RESID 5 (V): C 174.870 174.870 175.571 -0.701 RESID 5 (V): CA 60.620 60.620 61.347 -0.727 RESID 5 (V): CB 34.230 34.230 33.094 1.136 RESID 5 (V): H 9.300 9.300 8.636 0.664 RESID 6 (K): N 127.520 127.520 129.597 -2.077 RESID 6 (K): HA 5.367 5.367 4.859 0.507 RESID 6 (K): C 177.140 177.140 176.594 0.546 RESID 6 (K): CA 54.520 54.520 55.587 -1.067 RESID 6 (K): CB 35.050 35.050 34.856 0.194 RESID 6 (K): H 8.820 8.820 8.918 -0.098 RESID 7 (T): N 115.400 115.400 116.823 -1.423 RESID 7 (T): HA 4.970 4.970 4.341 0.629 RESID 7 (T): C 176.910 176.910 176.079 0.831 RESID 7 (T): CA 60.470 60.470 60.436 0.034 RESID 7 (T): CB 70.630 70.630 70.172 0.457 RESID 7 (T): H 8.730 8.730 8.600 0.130 RESID 8 (L): N 121.330 121.330 120.839 0.491 RESID 8 (L): HA 4.310 4.310 4.291 0.019 RESID 8 (L): C 178.800 178.800 177.542 1.258 RESID 8 (L): CA 57.580 57.580 58.152 -0.572 RESID 8 (L): CB 41.970 41.970 41.903 0.067 RESID 8 (L): H 9.100 9.100 8.721 0.379 RESID 9 (T): N 105.590 105.590 108.116 -2.526 RESID 9 (T): HA 4.428 4.428 4.348 0.080 RESID 9 (T): C 175.520 175.520 175.137 0.383 RESID 9 (T): CA 61.400 61.400 61.724 -0.324 RESID 9 (T): CB 69.140 69.140 68.869 0.271 RESID 9 (T): H 7.630 7.630 7.670 -0.040 RESID 10 (G): N 108.890 108.890 109.653 -0.763 RESID 10 (G): C 174.070 174.070 173.611 0.459 RESID 10 (G): CA 45.460 45.460 44.719 0.741 RESID 10 (G): H 7.810 7.810 7.393 0.417 RESID 11 (K): N 121.600 121.600 123.260 -1.660 RESID 11 (K): HA 4.361 4.361 4.182 0.179 RESID 11 (K): C 175.940 175.940 176.299 -0.359 RESID 11 (K): CA 56.280 56.280 56.978 -0.698 RESID 11 (K): CB 33.200 33.200 33.182 0.018 RESID 11 (K): H 7.280 7.280 7.848 -0.568 RESID 12 (T): N 120.440 120.440 120.992 -0.552 RESID 12 (T): HA 5.046 5.046 4.807 0.239 RESID 12 (T): C 174.320 174.320 174.817 -0.497 RESID 12 (T): CA 62.390 62.390 62.655 -0.265 RESID 12 (T): CB 69.910 69.910 69.545 0.365 RESID 12 (T): H 8.650 8.650 8.233 0.417 RESID 13 (I): N 127.110 127.110 118.227 8.883 RESID 13 (I): HA 4.544 4.544 4.611 -0.067 RESID 13 (I): C 175.220 175.220 174.936 0.284 RESID 13 (I): CA 59.980 59.980 59.114 0.866 RESID 13 (I): CB 40.950 40.950 41.008 -0.058 RESID 13 (I): H 9.450 9.450 8.798 0.652 RESID 14 (T): N 121.520 121.520 120.324 1.196 RESID 14 (T): HA 4.964 4.964 4.693 0.271 RESID 14 (T): C 173.790 173.790 174.223 -0.433 RESID 14 (T): CA 61.940 61.940 62.770 -0.830 RESID 14 (T): CB 69.650 69.650 69.758 -0.108 RESID 14 (T): H 8.710 8.710 8.337 0.373 RESID 15 (L): N 124.800 124.800 127.692 -2.892 RESID 15 (L): HA 4.780 4.780 4.627 0.153 RESID 15 (L): C 174.670 174.670 175.129 -0.459 RESID 15 (L): CA 52.830 52.830 53.709 -0.879 RESID 15 (L): CB 47.070 47.070 44.782 2.288 RESID 15 (L): H 8.710 8.710 8.092 0.618 RESID 16 (E): N 122.160 122.160 122.762 -0.602 RESID 16 (E): HA 4.917 4.917 4.615 0.302 RESID 16 (E): C 175.860 175.860 176.279 -0.419 RESID 16 (E): CA 54.820 54.820 55.919 -1.099 RESID 16 (E): CB 29.450 29.450 30.165 -0.714 RESID 16 (E): H 8.140 8.140 8.610 -0.470 RESID 17 (V): N 117.210 117.210 120.906 -3.696 RESID 17 (V): HA 4.714 4.714 4.716 -0.002 RESID 17 (V): C 174.160 174.160 174.973 -0.813 RESID 17 (V): CA 58.430 58.430 59.148 -0.717 RESID 17 (V): CB 36.400 36.400 35.749 0.651 RESID 17 (V): H 8.900 8.900 8.952 -0.052 RESID 18 (E): N 118.990 118.990 121.455 -2.465 RESID 18 (E): HA 5.079 5.079 4.893 0.186 RESID 18 (E): C 176.160 176.160 175.337 0.823 RESID 18 (E): CA 52.720 52.720 52.906 -0.186 RESID 18 (E): CB 30.310 30.310 32.010 -1.700 RESID 18 (E): H 8.640 8.640 8.098 0.542 RESID 19 (P): HA 4.141 4.141 4.274 -0.133 RESID 19 (P): C 175.310 175.310 177.674 -2.364 RESID 19 (P): CA 65.470 65.470 65.254 0.216 RESID 19 (P): CB 31.950 31.950 31.987 -0.037 RESID 20 (S): N 103.400 103.400 109.243 -5.843 RESID 20 (S): HA 4.370 4.370 4.346 0.024 RESID 20 (S): C 174.660 174.660 174.357 0.303 RESID 20 (S): CA 57.400 57.400 58.408 -1.008 RESID 20 (S): CB 63.370 63.370 62.930 0.440 RESID 20 (S): H 7.040 7.040 7.922 -0.882 RESID 21 (D): N 123.480 123.480 124.469 -0.989 RESID 21 (D): HA 4.695 4.695 4.696 -0.001 RESID 21 (D): C 176.360 176.360 175.932 0.428 RESID 21 (D): CA 55.700 55.700 54.694 1.006 RESID 21 (D): CB 40.800 40.800 41.662 -0.862 RESID 21 (D): H 8.030 8.030 7.754 0.276 RESID 22 (T): N 108.800 108.800 113.595 -4.795 RESID 22 (T): HA 4.920 4.920 4.652 0.268 RESID 22 (T): C 176.750 176.750 175.884 0.866 RESID 22 (T): CA 59.690 59.690 61.579 -1.889 RESID 22 (T): CB 71.200 71.200 69.913 1.287 RESID 22 (T): H 7.900 7.900 8.437 -0.537 RESID 23 (I): N 121.190 121.190 122.738 -1.548 RESID 23 (I): HA 3.657 3.657 3.775 -0.118 RESID 23 (I): C 179.040 179.040 177.933 1.107 RESID 23 (I): CA 62.260 62.260 62.151 0.109 RESID 23 (I): CB 34.350 34.350 36.239 -1.889 RESID 23 (I): H 8.560 8.560 9.177 -0.617 RESID 24 (E): N 120.830 120.830 120.457 0.373 RESID 24 (E): HA 3.917 3.917 4.010 -0.093 RESID 24 (E): C 178.640 178.640 178.853 -0.213 RESID 24 (E): CA 60.220 60.220 59.654 0.566 RESID 24 (E): CB 28.280 28.280 29.311 -1.031 RESID 24 (E): H 9.760 9.760 8.564 1.196 RESID 25 (N): N 120.570 120.570 117.403 3.167 RESID 25 (N): HA 4.525 4.525 4.483 0.042 RESID 25 (N): C 178.380 178.380 177.803 0.577 RESID 25 (N): CA 56.060 56.060 56.220 -0.160 RESID 25 (N): CB 38.450 38.450 38.470 -0.020 RESID 25 (N): H 7.920 7.920 7.729 0.191 RESID 26 (V): N 121.710 121.710 119.157 2.553 RESID 26 (V): HA 3.397 3.397 3.569 -0.172 RESID 26 (V): C 177.950 177.950 177.602 0.348 RESID 26 (V): CA 67.660 67.660 66.237 1.423 RESID 26 (V): CB 30.840 30.840 31.263 -0.423 RESID 26 (V): H 8.070 8.070 7.763 0.307 RESID 27 (K): N 118.860 118.860 120.719 -1.859 RESID 27 (K): HA 4.580 4.580 4.141 0.439 RESID 27 (K): C 180.550 180.550 178.624 1.926 RESID 27 (K): CA 59.250 59.250 59.527 -0.277 RESID 27 (K): CB 33.730 33.730 32.475 1.255 RESID 27 (K): H 8.560 8.560 8.205 0.355 RESID 28 (A): N 123.440 123.440 122.300 1.140 RESID 28 (A): HA 4.160 4.160 3.966 0.194 RESID 28 (A): C 180.300 180.300 179.228 1.072 RESID 28 (A): CA 55.370 55.370 55.327 0.043 RESID 28 (A): CB 17.710 17.710 18.435 -0.725 RESID 28 (A): H 8.060 8.060 8.112 -0.052 RESID 29 (K): N 119.940 119.940 119.732 0.208 RESID 29 (K): HA 4.207 4.207 3.883 0.324 RESID 29 (K): C 180.320 180.320 179.186 1.134 RESID 29 (K): CA 59.650 59.650 59.611 0.039 RESID 29 (K): CB 33.290 33.290 32.235 1.055 RESID 29 (K): H 7.850 7.850 7.686 0.164 RESID 30 (I): N 121.080 121.080 119.887 1.193 RESID 30 (I): HA 3.507 3.507 3.586 -0.079 RESID 30 (I): C 178.310 178.310 177.765 0.545 RESID 30 (I): CA 66.150 66.150 65.094 1.056 RESID 30 (I): CB 36.800 36.800 37.500 -0.700 RESID 30 (I): H 8.280 8.280 8.556 -0.276 RESID 31 (Q): N 123.490 123.490 120.550 2.940 RESID 31 (Q): HA 3.829 3.829 4.036 -0.207 RESID 31 (Q): C 178.890 178.890 178.436 0.454 RESID 31 (Q): CA 60.000 60.000 59.116 0.884 RESID 31 (Q): CB 27.720 27.720 28.316 -0.596 RESID 31 (Q): H 8.580 8.580 8.039 0.541 RESID 32 (D): N 119.360 119.360 118.900 0.460 RESID 32 (D): HA 4.354 4.354 4.456 -0.102 RESID 32 (D): C 177.250 177.250 178.043 -0.793 RESID 32 (D): CA 57.190 57.190 56.686 0.504 RESID 32 (D): CB 40.580 40.580 40.998 -0.418 RESID 32 (D): H 8.010 8.010 8.267 -0.257 RESID 33 (K): N 115.130 115.130 118.967 -3.837 RESID 33 (K): HA 4.337 4.337 4.241 0.096 RESID 33 (K): C 177.870 177.870 178.077 -0.207 RESID 33 (K): CA 58.050 58.050 57.889 0.161 RESID 33 (K): CB 34.170 34.170 33.342 0.828 RESID 33 (K): H 7.430 7.430 7.707 -0.277 RESID 34 (E): N 113.870 113.870 115.691 -1.821 RESID 34 (E): HA 4.625 4.625 4.484 0.141 RESID 34 (E): C 177.840 177.840 176.862 0.978 RESID 34 (E): CA 55.170 55.170 56.035 -0.865 RESID 34 (E): CB 32.660 32.660 31.549 1.111 RESID 34 (E): H 8.740 8.740 7.958 0.782 RESID 35 (G): N 108.650 108.650 108.538 0.112 RESID 35 (G): C 173.960 173.960 174.561 -0.601 RESID 35 (G): CA 46.080 46.080 45.558 0.522 RESID 35 (G): H 8.530 8.530 8.071 0.459 RESID 36 (I): N 119.880 119.880 121.454 -1.574 RESID 36 (I): HA 4.445 4.445 4.373 0.072 RESID 36 (I): C 173.590 173.590 174.165 -0.575 RESID 36 (I): CA 57.750 57.750 58.011 -0.261 RESID 36 (I): CB 40.580 40.580 38.079 2.501 RESID 36 (I): H 6.150 6.150 7.690 -1.540 RESID 37 (P): HA 4.634 4.634 4.594 0.040 RESID 37 (P): C 176.940 176.940 176.131 0.809 RESID 37 (P): CA 61.660 61.660 61.768 -0.108 RESID 37 (P): CB 31.850 31.850 31.019 0.831 RESID 38 (P): HA 4.117 4.117 4.135 -0.018 RESID 38 (P): C 178.320 178.320 178.411 -0.091 RESID 38 (P): CA 66.260 66.260 65.855 0.405 RESID 38 (P): CB 32.890 32.890 31.934 0.956 RESID 39 (D): N 113.380 113.380 114.720 -1.340 RESID 39 (D): HA 4.430 4.430 4.330 0.100 RESID 39 (D): C 177.090 177.090 177.351 -0.261 RESID 39 (D): CA 55.640 55.640 56.577 -0.937 RESID 39 (D): CB 39.540 39.540 40.380 -0.841 RESID 39 (D): H 8.550 8.550 8.708 -0.158 RESID 40 (Q): N 116.780 116.780 116.257 0.523 RESID 40 (Q): HA 4.464 4.464 4.286 0.178 RESID 40 (Q): C 175.380 175.380 176.078 -0.698 RESID 40 (Q): CA 55.640 55.640 56.259 -0.619 RESID 40 (Q): CB 30.140 30.140 29.473 0.667 RESID 40 (Q): H 7.820 7.820 7.818 0.002 RESID 41 (Q): N 117.720 117.720 118.766 -1.046 RESID 41 (Q): HA 4.244 4.244 4.578 -0.334 RESID 41 (Q): C 176.300 176.300 175.342 0.958 RESID 41 (Q): CA 56.470 56.470 55.385 1.085 RESID 41 (Q): CB 31.650 31.650 30.390 1.260 RESID 41 (Q): H 7.480 7.480 7.412 0.068 RESID 42 (R): N 122.680 122.680 124.155 -1.475 RESID 42 (R): HA 4.500 4.500 4.552 -0.052 RESID 42 (R): C 174.050 174.050 175.011 -0.961 RESID 42 (R): CA 55.050 55.050 54.828 0.222 RESID 42 (R): CB 31.750 31.750 32.560 -0.811 RESID 42 (R): H 8.530 8.530 8.495 0.035 RESID 43 (L): N 124.040 124.040 123.946 0.094 RESID 43 (L): C 175.290 175.290 175.983 -0.693 RESID 43 (L): CA 52.980 52.980 53.502 -0.522 RESID 43 (L): CB 45.790 45.790 43.705 2.085 RESID 43 (L): H 8.820 8.820 8.688 0.132 RESID 44 (I): N 121.920 121.920 123.171 -1.251 RESID 44 (I): HA 4.992 4.992 5.116 -0.124 RESID 44 (I): C 176.060 176.060 174.192 1.868 RESID 44 (I): CA 58.980 58.980 60.853 -1.873 RESID 44 (I): CB 41.420 41.420 41.861 -0.441 RESID 44 (I): H 9.030 9.030 8.270 0.760 RESID 45 (F): N 125.390 125.390 127.900 -2.510 RESID 45 (F): HA 5.045 5.045 5.034 0.011 RESID 45 (F): C 174.470 174.470 174.591 -0.121 RESID 45 (F): CA 57.020 57.020 56.108 0.912 RESID 45 (F): CB 43.760 43.760 43.138 0.622 RESID 45 (F): H 8.830 8.830 9.017 -0.187 RESID 46 (A): N 132.200 132.200 129.495 2.705 RESID 46 (A): HA 3.690 3.690 3.623 0.067 RESID 46 (A): C 177.290 177.290 177.728 -0.438 RESID 46 (A): CA 52.540 52.540 52.639 -0.099 RESID 46 (A): CB 16.570 16.570 16.258 0.312 RESID 46 (A): H 8.810 8.810 8.766 0.044 RESID 47 (G): N 102.340 102.340 104.425 -2.085 RESID 47 (G): C 173.810 173.810 173.905 -0.095 RESID 47 (G): CA 45.350 45.350 45.068 0.282 RESID 47 (G): H 8.130 8.130 8.549 -0.419 RESID 48 (K): N 121.570 121.570 120.313 1.257 RESID 48 (K): HA 4.622 4.622 4.589 0.033 RESID 48 (K): C 174.700 174.700 175.955 -1.255 RESID 48 (K): CA 54.550 54.550 54.637 -0.087 RESID 48 (K): CB 34.530 34.530 34.246 0.284 RESID 48 (K): H 7.980 7.980 7.766 0.214 RESID 49 (Q): N 122.410 122.410 122.423 -0.013 RESID 49 (Q): HA 4.560 4.560 4.499 0.061 RESID 49 (Q): C 175.670 175.670 176.050 -0.380 RESID 49 (Q): CA 55.740 55.740 56.807 -1.067 RESID 49 (Q): CB 29.000 29.000 29.366 -0.366 RESID 49 (Q): H 8.600 8.600 8.531 0.069 RESID 50 (L): N 125.520 125.520 125.611 -0.091 RESID 50 (L): HA 4.090 4.090 3.895 0.195 RESID 50 (L): C 176.660 176.660 176.127 0.533 RESID 50 (L): CA 54.240 54.240 54.306 -0.066 RESID 50 (L): CB 41.570 41.570 41.645 -0.076 RESID 50 (L): H 8.530 8.530 8.296 0.234 RESID 51 (E): N 122.940 122.940 124.670 -1.730 RESID 51 (E): HA 4.488 4.488 4.524 -0.036 RESID 51 (E): C 175.870 175.870 176.406 -0.536 RESID 51 (E): CA 55.960 55.960 55.304 0.656 RESID 51 (E): CB 31.570 31.570 31.432 0.138 RESID 51 (E): H 8.400 8.400 7.901 0.499 RESID 52 (D): N 120.030 120.030 124.987 -4.957 RESID 52 (D): HA 4.359 4.359 4.463 -0.104 RESID 52 (D): C 177.330 177.330 177.288 0.042 RESID 52 (D): CA 56.960 56.960 56.373 0.586 RESID 52 (D): CB 40.850 40.850 41.227 -0.377 RESID 52 (D): H 8.160 8.160 8.807 -0.647 RESID 53 (G): N 106.660 106.660 105.422 1.238 RESID 53 (G): C 174.870 174.870 174.245 0.625 RESID 53 (G): CA 45.170 45.170 44.990 0.180 RESID 53 (G): H 9.390 9.390 8.578 0.812 RESID 54 (R): N 119.050 119.050 119.765 -0.715 RESID 54 (R): HA 4.695 4.695 4.817 -0.122 RESID 54 (R): C 175.350 175.350 175.038 0.312 RESID 54 (R): CA 54.390 54.390 54.047 0.343 RESID 54 (R): CB 32.650 32.650 34.255 -1.605 RESID 54 (R): H 7.460 7.460 7.652 -0.192 RESID 55 (T): N 108.400 108.400 111.393 -2.993 RESID 55 (T): HA 5.240 5.240 5.031 0.209 RESID 55 (T): C 176.560 176.560 175.924 0.636 RESID 55 (T): CA 59.690 59.690 60.401 -0.711 RESID 55 (T): CB 72.260 72.260 70.943 1.317 RESID 55 (T): H 8.730 8.730 8.915 -0.185 RESID 56 (L): N 117.920 117.920 121.220 -3.300 RESID 56 (L): HA 4.060 4.060 4.091 -0.031 RESID 56 (L): C 180.810 180.810 178.781 2.029 RESID 56 (L): CA 58.710 58.710 58.264 0.446 RESID 56 (L): CB 40.370 40.370 41.316 -0.946 RESID 56 (L): H 8.140 8.140 8.081 0.059 RESID 57 (S): N 113.330 113.330 115.047 -1.717 RESID 57 (S): HA 4.370 4.370 4.109 0.261 RESID 57 (S): C 178.310 178.310 176.872 1.438 RESID 57 (S): CA 61.080 61.080 61.898 -0.818 RESID 57 (S): CB 62.530 62.530 62.540 -0.010 RESID 57 (S): H 8.470 8.470 7.991 0.479 RESID 58 (D): N 124.190 124.190 121.514 2.676 RESID 58 (D): HA 4.296 4.296 4.293 0.003 RESID 58 (D): C 177.400 177.400 176.833 0.567 RESID 58 (D): CA 57.180 57.180 56.592 0.588 RESID 58 (D): CB 40.100 40.100 40.468 -0.368 RESID 58 (D): H 7.930 7.930 7.844 0.086 RESID 59 (Y): N 115.510 115.510 114.828 0.682 RESID 59 (Y): HA 4.670 4.670 4.685 -0.015 RESID 59 (Y): C 174.700 174.700 175.199 -0.499 RESID 59 (Y): CA 58.250 58.250 56.993 1.256 RESID 59 (Y): CB 40.070 40.070 38.337 1.733 RESID 59 (Y): H 7.250 7.250 7.218 0.032 RESID 60 (N): N 115.900 115.900 117.047 -1.147 RESID 60 (N): HA 4.355 4.355 4.400 -0.045 RESID 60 (N): C 174.340 174.340 174.718 -0.378 RESID 60 (N): CA 54.120 54.120 54.267 -0.147 RESID 60 (N): CB 37.410 37.410 37.402 0.008 RESID 60 (N): H 8.150 8.150 7.585 0.565 RESID 61 (I): N 118.600 118.600 120.016 -1.416 RESID 61 (I): HA 3.393 3.393 3.751 -0.358 RESID 61 (I): C 174.610 174.610 174.552 0.058 RESID 61 (I): CA 62.420 62.420 61.611 0.809 RESID 61 (I): CB 36.740 36.740 37.225 -0.485 RESID 61 (I): H 7.250 7.250 8.057 -0.807 RESID 62 (Q): N 124.740 124.740 124.811 -0.071 RESID 62 (Q): HA 4.506 4.506 4.743 -0.237 RESID 62 (Q): C 175.970 175.970 175.653 0.317 RESID 62 (Q): CA 53.660 53.660 52.918 0.742 RESID 62 (Q): CB 31.650 31.650 32.058 -0.408 RESID 62 (Q): H 7.610 7.610 8.313 -0.703 RESID 63 (K): N 120.300 120.300 126.724 -6.424 RESID 63 (K): HA 4.001 4.001 3.840 0.161 RESID 63 (K): C 175.810 175.810 176.570 -0.760 RESID 63 (K): CA 57.790 57.790 58.256 -0.466 RESID 63 (K): CB 32.650 32.650 31.835 0.815 RESID 63 (K): H 8.490 8.490 8.870 -0.380 RESID 64 (E): N 113.950 113.950 120.675 -6.725 RESID 64 (E): HA 3.465 3.465 3.602 -0.137 RESID 64 (E): C 175.250 175.250 175.696 -0.446 RESID 64 (E): CA 57.890 57.890 57.381 0.509 RESID 64 (E): CB 25.900 25.900 28.767 -2.866 RESID 64 (E): H 9.280 9.280 8.932 0.348 RESID 65 (S): N 114.730 114.730 115.940 -1.210 RESID 65 (S): HA 4.640 4.640 4.478 0.162 RESID 65 (S): C 172.160 172.160 174.362 -2.202 RESID 65 (S): CA 60.890 60.890 60.288 0.602 RESID 65 (S): CB 64.910 64.910 63.770 1.139 RESID 65 (S): H 7.670 7.670 7.825 -0.155 RESID 66 (T): N 117.110 117.110 121.815 -4.705 RESID 66 (T): HA 5.270 5.270 4.814 0.456 RESID 66 (T): C 173.950 173.950 174.462 -0.512 RESID 66 (T): CA 62.340 62.340 63.312 -0.973 RESID 66 (T): CB 70.080 70.080 69.493 0.587 RESID 66 (T): H 8.730 8.730 8.700 0.030 RESID 67 (L): N 127.110 127.110 126.674 0.436 RESID 67 (L): HA 5.060 5.060 5.156 -0.096 RESID 67 (L): C 175.770 175.770 175.756 0.014 RESID 67 (L): CA 53.900 53.900 53.641 0.259 RESID 67 (L): CB 44.260 44.260 44.611 -0.351 RESID 67 (L): H 9.410 9.410 9.092 0.318 RESID 68 (H): N 118.380 118.380 120.013 -1.633 RESID 68 (H): HA 5.240 5.240 5.675 -0.435 RESID 68 (H): C 173.150 173.150 173.814 -0.664 RESID 68 (H): CA 55.000 55.000 53.947 1.053 RESID 68 (H): CB 30.530 30.530 33.894 -3.364 RESID 68 (H): H 9.230 9.230 8.808 0.422 RESID 69 (L): N 124.460 124.460 123.524 0.936 RESID 69 (L): HA 5.190 5.190 5.178 0.012 RESID 69 (L): C 175.270 175.270 175.227 0.043 RESID 69 (L): CA 53.890 53.890 52.864 1.026 RESID 69 (L): CB 44.380 44.380 44.454 -0.074 RESID 69 (L): H 8.340 8.340 7.417 0.923 RESID 70 (V): N 126.940 126.940 128.090 -1.150 RESID 70 (V): HA 4.350 4.350 4.242 0.108 RESID 70 (V): C 174.000 174.000 174.916 -0.916 RESID 70 (V): CA 60.800 60.800 60.505 0.295 RESID 70 (V): CB 34.910 34.910 32.206 2.704 RESID 70 (V): H 9.200 9.200 8.539 0.661 RESID 71 (L): N 123.130 123.130 127.700 -4.570 RESID 71 (L): HA 5.060 5.060 4.760 0.300 RESID 71 (L): C 177.830 177.830 177.881 -0.051 RESID 71 (L): CA 53.940 53.940 53.275 0.665 RESID 71 (L): CB 42.850 42.850 41.666 1.184 RESID 71 (L): H 8.120 8.120 8.497 -0.377 RESID 72 (R): N 123.490 123.490 123.959 -0.469 RESID 72 (R): HA 4.301 4.301 4.221 0.080 RESID 72 (R): C 175.350 175.350 175.772 -0.422 RESID 72 (R): CA 55.610 55.610 56.402 -0.792 RESID 72 (R): CB 31.350 31.350 31.106 0.244 RESID 72 (R): H 8.580 8.580 8.134 0.446 N HA C CA CB H RESID 3 (I): -1.520 0.112 -1.088 -0.170 0.697 0.710 RESID 4 (F): -0.909 0.402 -0.152 -0.500 -0.500 0.646 RESID 5 (V): -0.602 -0.180 -0.701 -0.727 1.136 0.664 RESID 6 (K): -2.077 0.507 0.546 -1.067 0.194 -0.098 RESID 7 (T): -1.423 0.629 0.831 0.034 0.457 0.130 RESID 8 (L): 0.491 0.019 1.258 -0.572 0.067 0.379 RESID 9 (T): -2.526 0.080 0.383 -0.324 0.271 -0.040 RESID 10 (G): -0.763 ----- 0.459 0.741 ----- 0.417 RESID 11 (K): -1.660 0.179 -0.359 -0.698 0.018 -0.568 RESID 12 (T): -0.552 0.239 -0.497 -0.265 0.365 0.417 RESID 13 (I): 8.883 -0.067 0.284 0.866 -0.058 0.652 RESID 14 (T): 1.196 0.271 -0.433 -0.830 -0.108 0.373 RESID 15 (L): -2.892 0.153 -0.459 -0.879 2.288 0.618 RESID 16 (E): -0.602 0.302 -0.419 -1.099 -0.714 -0.470 RESID 17 (V): -3.696 -0.002 -0.813 -0.717 0.651 -0.052 RESID 18 (E): -2.465 0.186 0.823 -0.186 -1.700 0.542 RESID 19 (P): ----- -0.133 -2.364 0.216 -0.037 ----- RESID 20 (S): -5.843 0.024 0.303 -1.008 0.440 -0.882 RESID 21 (D): -0.989 -0.001 0.428 1.006 -0.862 0.276 RESID 22 (T): -4.795 0.268 0.866 -1.889 1.287 -0.537 RESID 23 (I): -1.548 -0.118 1.107 0.109 -1.889 -0.617 RESID 24 (E): 0.373 -0.093 -0.213 0.566 -1.031 1.196 RESID 25 (N): 3.167 0.042 0.577 -0.160 -0.020 0.191 RESID 26 (V): 2.553 -0.172 0.348 1.423 -0.423 0.307 RESID 27 (K): -1.859 0.439 1.926 -0.277 1.255 0.355 RESID 28 (A): 1.140 0.194 1.072 0.043 -0.725 -0.052 RESID 29 (K): 0.208 0.324 1.134 0.039 1.055 0.164 RESID 30 (I): 1.193 -0.079 0.545 1.056 -0.700 -0.276 RESID 31 (Q): 2.940 -0.207 0.454 0.884 -0.596 0.541 RESID 32 (D): 0.460 -0.102 -0.793 0.504 -0.418 -0.257 RESID 33 (K): -3.837 0.096 -0.207 0.161 0.828 -0.277 RESID 34 (E): -1.821 0.141 0.978 -0.865 1.111 0.782 RESID 35 (G): 0.112 ----- -0.601 0.522 ----- 0.459 RESID 36 (I): -1.574 0.072 -0.575 -0.261 2.501 -1.540 RESID 37 (P): ----- 0.040 0.809 -0.108 0.831 ----- RESID 38 (P): ----- -0.018 -0.091 0.405 0.956 ----- RESID 39 (D): -1.340 0.100 -0.261 -0.937 -0.841 -0.158 RESID 40 (Q): 0.523 0.178 -0.698 -0.619 0.667 0.002 RESID 41 (Q): -1.046 -0.334 0.958 1.085 1.260 0.068 RESID 42 (R): -1.475 -0.052 -0.961 0.222 -0.811 0.035 RESID 43 (L): 0.094 ----- -0.693 -0.522 2.085 0.132 RESID 44 (I): -1.251 -0.124 1.868 -1.873 -0.441 0.760 RESID 45 (F): -2.510 0.011 -0.121 0.912 0.622 -0.187 RESID 46 (A): 2.705 0.067 -0.438 -0.099 0.312 0.044 RESID 47 (G): -2.085 ----- -0.095 0.282 ----- -0.419 RESID 48 (K): 1.257 0.033 -1.255 -0.087 0.284 0.214 RESID 49 (Q): -0.013 0.061 -0.380 -1.067 -0.366 0.069 RESID 50 (L): -0.091 0.195 0.533 -0.066 -0.076 0.234 RESID 51 (E): -1.730 -0.036 -0.536 0.656 0.138 0.499 RESID 52 (D): -4.957 -0.104 0.042 0.586 -0.377 -0.647 RESID 53 (G): 1.238 ----- 0.625 0.180 ----- 0.812 RESID 54 (R): -0.715 -0.122 0.312 0.343 -1.605 -0.192 RESID 55 (T): -2.993 0.209 0.636 -0.711 1.317 -0.185 RESID 56 (L): -3.300 -0.031 2.029 0.446 -0.946 0.059 RESID 57 (S): -1.717 0.261 1.438 -0.818 -0.010 0.479 RESID 58 (D): 2.676 0.003 0.567 0.588 -0.368 0.086 RESID 59 (Y): 0.682 -0.015 -0.499 1.256 1.733 0.032 RESID 60 (N): -1.147 -0.045 -0.378 -0.147 0.008 0.565 RESID 61 (I): -1.416 -0.358 0.058 0.809 -0.485 -0.807 RESID 62 (Q): -0.071 -0.237 0.317 0.742 -0.408 -0.703 RESID 63 (K): -6.424 0.161 -0.760 -0.466 0.815 -0.380 RESID 64 (E): -6.725 -0.137 -0.446 0.509 -2.866 0.348 RESID 65 (S): -1.210 0.162 -2.202 0.602 1.139 -0.155 RESID 66 (T): -4.705 0.456 -0.512 -0.973 0.587 0.030 RESID 67 (L): 0.436 -0.096 0.014 0.259 -0.351 0.318 RESID 68 (H): -1.633 -0.435 -0.664 1.053 -3.364 0.422 RESID 69 (L): 0.936 0.012 0.043 1.026 -0.074 0.923 RESID 70 (V): -1.150 0.108 -0.916 0.295 2.704 0.661 RESID 71 (L): -4.570 0.300 -0.051 0.665 1.184 -0.377 RESID 72 (R): -0.469 0.080 -0.422 -0.792 0.244 0.446 DATA CS_STAT_INFO N RMS: 2.642 ppm Count: 68 Average Difference: 0.924 +/- 2.493 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 74 Average Difference: -0.079 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 71 Average Difference: -0.047 +/- 0.841 ppm DATA CS_STAT_INFO CA RMS: 0.737 ppm Count: 71 Average Difference: -0.001 +/- 0.742 ppm DATA CS_STAT_INFO CB RMS: 1.102 ppm Count: 67 Average Difference: -0.119 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 68 Average Difference: -0.113 +/- 0.492 ppm ############################################################################ For conformer 104: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.566 2.654 RESID 2 (Q): HA 5.249 5.249 5.514 -0.265 RESID 2 (Q): C 175.920 175.920 175.038 0.882 RESID 2 (Q): CA 55.080 55.080 54.281 0.799 RESID 2 (Q): CB 30.760 30.760 31.118 -0.358 RESID 2 (Q): H 8.900 8.900 8.333 0.567 RESID 3 (I): N 115.340 115.340 116.300 -0.960 RESID 3 (I): HA 4.213 4.213 4.099 0.114 RESID 3 (I): C 172.450 172.450 173.382 -0.932 RESID 3 (I): CA 59.570 59.570 60.335 -0.765 RESID 3 (I): CB 42.210 42.210 41.431 0.779 RESID 3 (I): H 8.320 8.320 8.164 0.156 RESID 4 (F): N 118.110 118.110 123.310 -5.200 RESID 4 (F): HA 5.630 5.630 4.986 0.644 RESID 4 (F): C 175.320 175.320 175.410 -0.090 RESID 4 (F): CA 55.210 55.210 55.938 -0.729 RESID 4 (F): CB 41.480 41.480 40.777 0.703 RESID 4 (F): H 8.610 8.610 8.887 -0.277 RESID 5 (V): N 121.000 121.000 124.608 -3.608 RESID 5 (V): HA 4.725 4.725 4.674 0.051 RESID 5 (V): C 174.870 174.870 175.314 -0.444 RESID 5 (V): CA 60.620 60.620 61.612 -0.992 RESID 5 (V): CB 34.230 34.230 32.071 2.159 RESID 5 (V): H 9.300 9.300 8.425 0.875 RESID 6 (K): N 127.520 127.520 128.509 -0.989 RESID 6 (K): HA 5.367 5.367 4.952 0.415 RESID 6 (K): C 177.140 177.140 176.382 0.758 RESID 6 (K): CA 54.520 54.520 54.837 -0.317 RESID 6 (K): CB 35.050 35.050 34.684 0.366 RESID 6 (K): H 8.820 8.820 9.127 -0.307 RESID 7 (T): N 115.400 115.400 115.291 0.109 RESID 7 (T): HA 4.970 4.970 4.683 0.287 RESID 7 (T): C 176.910 176.910 175.847 1.063 RESID 7 (T): CA 60.470 60.470 60.422 0.049 RESID 7 (T): CB 70.630 70.630 70.840 -0.210 RESID 7 (T): H 8.730 8.730 8.352 0.378 RESID 8 (L): N 121.330 121.330 120.976 0.354 RESID 8 (L): HA 4.310 4.310 4.372 -0.062 RESID 8 (L): C 178.800 178.800 177.424 1.376 RESID 8 (L): CA 57.580 57.580 56.527 1.053 RESID 8 (L): CB 41.970 41.970 42.367 -0.397 RESID 8 (L): H 9.100 9.100 8.248 0.852 RESID 9 (T): N 105.590 105.590 108.262 -2.672 RESID 9 (T): HA 4.428 4.428 4.410 0.018 RESID 9 (T): C 175.520 175.520 175.653 -0.133 RESID 9 (T): CA 61.400 61.400 62.019 -0.619 RESID 9 (T): CB 69.140 69.140 69.230 -0.090 RESID 9 (T): H 7.630 7.630 7.726 -0.096 RESID 10 (G): N 108.890 108.890 109.054 -0.164 RESID 10 (G): C 174.070 174.070 173.668 0.402 RESID 10 (G): CA 45.460 45.460 44.789 0.671 RESID 10 (G): H 7.810 7.810 8.039 -0.229 RESID 11 (K): N 121.600 121.600 119.315 2.285 RESID 11 (K): HA 4.361 4.361 4.804 -0.443 RESID 11 (K): C 175.940 175.940 174.293 1.647 RESID 11 (K): CA 56.280 56.280 54.405 1.875 RESID 11 (K): CB 33.200 33.200 35.188 -1.988 RESID 11 (K): H 7.280 7.280 7.990 -0.710 RESID 12 (T): N 120.440 120.440 118.761 1.679 RESID 12 (T): HA 5.046 5.046 4.839 0.207 RESID 12 (T): C 174.320 174.320 174.312 0.008 RESID 12 (T): CA 62.390 62.390 61.757 0.633 RESID 12 (T): CB 69.910 69.910 69.683 0.227 RESID 12 (T): H 8.650 8.650 8.446 0.204 RESID 13 (I): N 127.110 127.110 128.932 -1.822 RESID 13 (I): HA 4.544 4.544 4.577 -0.033 RESID 13 (I): C 175.220 175.220 175.047 0.173 RESID 13 (I): CA 59.980 59.980 60.645 -0.665 RESID 13 (I): CB 40.950 40.950 39.286 1.664 RESID 13 (I): H 9.450 9.450 8.800 0.650 RESID 14 (T): N 121.520 121.520 123.573 -2.053 RESID 14 (T): HA 4.964 4.964 4.558 0.406 RESID 14 (T): C 173.790 173.790 174.097 -0.307 RESID 14 (T): CA 61.940 61.940 62.168 -0.228 RESID 14 (T): CB 69.650 69.650 69.583 0.067 RESID 14 (T): H 8.710 8.710 8.222 0.488 RESID 15 (L): N 124.800 124.800 128.030 -3.230 RESID 15 (L): HA 4.780 4.780 4.719 0.061 RESID 15 (L): C 174.670 174.670 175.281 -0.611 RESID 15 (L): CA 52.830 52.830 53.805 -0.975 RESID 15 (L): CB 47.070 47.070 44.459 2.611 RESID 15 (L): H 8.710 8.710 8.125 0.585 RESID 16 (E): N 122.160 122.160 123.915 -1.755 RESID 16 (E): HA 4.917 4.917 5.127 -0.210 RESID 16 (E): C 175.860 175.860 175.615 0.245 RESID 16 (E): CA 54.820 54.820 55.474 -0.654 RESID 16 (E): CB 29.450 29.450 31.123 -1.673 RESID 16 (E): H 8.140 8.140 8.628 -0.488 RESID 17 (V): N 117.210 117.210 119.465 -2.255 RESID 17 (V): HA 4.714 4.714 4.615 0.099 RESID 17 (V): C 174.160 174.160 174.185 -0.025 RESID 17 (V): CA 58.430 58.430 58.634 -0.204 RESID 17 (V): CB 36.400 36.400 35.239 1.161 RESID 17 (V): H 8.900 8.900 8.938 -0.038 RESID 18 (E): N 118.990 118.990 119.680 -0.690 RESID 18 (E): HA 5.079 5.079 4.815 0.264 RESID 18 (E): C 176.160 176.160 175.456 0.704 RESID 18 (E): CA 52.720 52.720 52.816 -0.096 RESID 18 (E): CB 30.310 30.310 30.475 -0.165 RESID 18 (E): H 8.640 8.640 8.326 0.314 RESID 19 (P): HA 4.141 4.141 4.193 -0.052 RESID 19 (P): C 175.310 175.310 177.894 -2.584 RESID 19 (P): CA 65.470 65.470 65.656 -0.186 RESID 19 (P): CB 31.950 31.950 31.964 -0.014 RESID 20 (S): N 103.400 103.400 108.531 -5.131 RESID 20 (S): HA 4.370 4.370 4.280 0.090 RESID 20 (S): C 174.660 174.660 174.779 -0.119 RESID 20 (S): CA 57.400 57.400 58.989 -1.589 RESID 20 (S): CB 63.370 63.370 63.188 0.182 RESID 20 (S): H 7.040 7.040 7.850 -0.810 RESID 21 (D): N 123.480 123.480 124.705 -1.225 RESID 21 (D): HA 4.695 4.695 4.694 0.001 RESID 21 (D): C 176.360 176.360 175.662 0.698 RESID 21 (D): CA 55.700 55.700 55.286 0.414 RESID 21 (D): CB 40.800 40.800 41.903 -1.103 RESID 21 (D): H 8.030 8.030 7.697 0.333 RESID 22 (T): N 108.800 108.800 111.255 -2.455 RESID 22 (T): HA 4.920 4.920 4.886 0.034 RESID 22 (T): C 176.750 176.750 175.785 0.965 RESID 22 (T): CA 59.690 59.690 60.216 -0.526 RESID 22 (T): CB 71.200 71.200 71.337 -0.137 RESID 22 (T): H 7.900 7.900 8.089 -0.189 RESID 23 (I): N 121.190 121.190 123.693 -2.503 RESID 23 (I): HA 3.657 3.657 3.778 -0.121 RESID 23 (I): C 179.040 179.040 177.387 1.653 RESID 23 (I): CA 62.260 62.260 61.426 0.834 RESID 23 (I): CB 34.350 34.350 35.985 -1.635 RESID 23 (I): H 8.560 8.560 8.950 -0.390 RESID 24 (E): N 120.830 120.830 121.781 -0.951 RESID 24 (E): HA 3.917 3.917 3.965 -0.048 RESID 24 (E): C 178.640 178.640 178.940 -0.300 RESID 24 (E): CA 60.220 60.220 60.096 0.124 RESID 24 (E): CB 28.280 28.280 29.360 -1.080 RESID 24 (E): H 9.760 9.760 8.686 1.074 RESID 25 (N): N 120.570 120.570 117.275 3.295 RESID 25 (N): HA 4.525 4.525 4.519 0.006 RESID 25 (N): C 178.380 178.380 177.548 0.832 RESID 25 (N): CA 56.060 56.060 55.788 0.272 RESID 25 (N): CB 38.450 38.450 38.890 -0.440 RESID 25 (N): H 7.920 7.920 7.770 0.150 RESID 26 (V): N 121.710 121.710 119.708 2.002 RESID 26 (V): HA 3.397 3.397 3.959 -0.562 RESID 26 (V): C 177.950 177.950 177.178 0.772 RESID 26 (V): CA 67.660 67.660 62.771 4.889 RESID 26 (V): CB 30.840 30.840 31.945 -1.105 RESID 26 (V): H 8.070 8.070 7.777 0.293 RESID 27 (K): N 118.860 118.860 121.591 -2.731 RESID 27 (K): HA 4.580 4.580 4.180 0.400 RESID 27 (K): C 180.550 180.550 178.731 1.819 RESID 27 (K): CA 59.250 59.250 60.067 -0.817 RESID 27 (K): CB 33.730 33.730 32.230 1.500 RESID 27 (K): H 8.560 8.560 8.531 0.029 RESID 28 (A): N 123.440 123.440 120.025 3.415 RESID 28 (A): HA 4.160 4.160 4.151 0.009 RESID 28 (A): C 180.300 180.300 179.001 1.299 RESID 28 (A): CA 55.370 55.370 54.565 0.805 RESID 28 (A): CB 17.710 17.710 18.334 -0.624 RESID 28 (A): H 8.060 8.060 7.831 0.229 RESID 29 (K): N 119.940 119.940 119.716 0.224 RESID 29 (K): HA 4.207 4.207 4.068 0.139 RESID 29 (K): C 180.320 180.320 178.861 1.459 RESID 29 (K): CA 59.650 59.650 59.244 0.406 RESID 29 (K): CB 33.290 33.290 32.352 0.938 RESID 29 (K): H 7.850 7.850 7.188 0.662 RESID 30 (I): N 121.080 121.080 120.410 0.670 RESID 30 (I): HA 3.507 3.507 3.567 -0.060 RESID 30 (I): C 178.310 178.310 177.544 0.766 RESID 30 (I): CA 66.150 66.150 65.547 0.603 RESID 30 (I): CB 36.800 36.800 37.584 -0.784 RESID 30 (I): H 8.280 8.280 7.644 0.636 RESID 31 (Q): N 123.490 123.490 119.942 3.548 RESID 31 (Q): HA 3.829 3.829 4.050 -0.221 RESID 31 (Q): C 178.890 178.890 178.330 0.560 RESID 31 (Q): CA 60.000 60.000 59.060 0.940 RESID 31 (Q): CB 27.720 27.720 28.696 -0.976 RESID 31 (Q): H 8.580 8.580 8.266 0.314 RESID 32 (D): N 119.360 119.360 119.110 0.250 RESID 32 (D): HA 4.354 4.354 4.439 -0.085 RESID 32 (D): C 177.250 177.250 177.877 -0.627 RESID 32 (D): CA 57.190 57.190 56.612 0.577 RESID 32 (D): CB 40.580 40.580 40.530 0.050 RESID 32 (D): H 8.010 8.010 8.015 -0.005 RESID 33 (K): N 115.130 115.130 118.808 -3.678 RESID 33 (K): HA 4.337 4.337 4.274 0.063 RESID 33 (K): C 177.870 177.870 177.918 -0.048 RESID 33 (K): CA 58.050 58.050 58.076 -0.026 RESID 33 (K): CB 34.170 34.170 33.482 0.688 RESID 33 (K): H 7.430 7.430 7.441 -0.011 RESID 34 (E): N 113.870 113.870 116.954 -3.084 RESID 34 (E): HA 4.625 4.625 4.366 0.259 RESID 34 (E): C 177.840 177.840 177.215 0.625 RESID 34 (E): CA 55.170 55.170 55.687 -0.517 RESID 34 (E): CB 32.660 32.660 30.584 2.075 RESID 34 (E): H 8.740 8.740 8.210 0.530 RESID 35 (G): N 108.650 108.650 107.888 0.762 RESID 35 (G): C 173.960 173.960 174.962 -1.002 RESID 35 (G): CA 46.080 46.080 45.961 0.119 RESID 35 (G): H 8.530 8.530 7.853 0.677 RESID 36 (I): N 119.880 119.880 122.640 -2.760 RESID 36 (I): HA 4.445 4.445 4.253 0.192 RESID 36 (I): C 173.590 173.590 174.173 -0.583 RESID 36 (I): CA 57.750 57.750 58.269 -0.519 RESID 36 (I): CB 40.580 40.580 38.078 2.502 RESID 36 (I): H 6.150 6.150 7.770 -1.620 RESID 37 (P): HA 4.634 4.634 4.753 -0.119 RESID 37 (P): C 176.940 176.940 175.850 1.090 RESID 37 (P): CA 61.660 61.660 61.496 0.164 RESID 37 (P): CB 31.850 31.850 31.335 0.514 RESID 38 (P): HA 4.117 4.117 4.240 -0.123 RESID 38 (P): C 178.320 178.320 177.015 1.305 RESID 38 (P): CA 66.260 66.260 65.094 1.166 RESID 38 (P): CB 32.890 32.890 31.845 1.045 RESID 39 (D): N 113.380 113.380 114.139 -0.759 RESID 39 (D): HA 4.430 4.430 4.456 -0.026 RESID 39 (D): C 177.090 177.090 176.925 0.165 RESID 39 (D): CA 55.640 55.640 55.549 0.091 RESID 39 (D): CB 39.540 39.540 40.046 -0.506 RESID 39 (D): H 8.550 8.550 8.742 -0.192 RESID 40 (Q): N 116.780 116.780 117.806 -1.026 RESID 40 (Q): HA 4.464 4.464 4.406 0.058 RESID 40 (Q): C 175.380 175.380 175.693 -0.313 RESID 40 (Q): CA 55.640 55.640 55.715 -0.075 RESID 40 (Q): CB 30.140 30.140 30.351 -0.211 RESID 40 (Q): H 7.820 7.820 7.557 0.263 RESID 41 (Q): N 117.720 117.720 120.637 -2.917 RESID 41 (Q): HA 4.244 4.244 4.089 0.155 RESID 41 (Q): C 176.300 176.300 176.061 0.239 RESID 41 (Q): CA 56.470 56.470 56.800 -0.330 RESID 41 (Q): CB 31.650 31.650 28.742 2.908 RESID 41 (Q): H 7.480 7.480 7.653 -0.173 RESID 42 (R): N 122.680 122.680 127.130 -4.450 RESID 42 (R): HA 4.500 4.500 4.464 0.036 RESID 42 (R): C 174.050 174.050 174.788 -0.738 RESID 42 (R): CA 55.050 55.050 53.965 1.085 RESID 42 (R): CB 31.750 31.750 29.120 2.630 RESID 42 (R): H 8.530 8.530 8.269 0.261 RESID 43 (L): N 124.040 124.040 125.810 -1.770 RESID 43 (L): C 175.290 175.290 175.430 -0.140 RESID 43 (L): CA 52.980 52.980 54.971 -1.991 RESID 43 (L): CB 45.790 45.790 41.851 3.939 RESID 43 (L): H 8.820 8.820 7.637 1.183 RESID 44 (I): N 121.920 121.920 120.792 1.128 RESID 44 (I): HA 4.992 4.992 4.839 0.153 RESID 44 (I): C 176.060 176.060 173.634 2.426 RESID 44 (I): CA 58.980 58.980 59.227 -0.247 RESID 44 (I): CB 41.420 41.420 41.433 -0.013 RESID 44 (I): H 9.030 9.030 8.040 0.990 RESID 45 (F): N 125.390 125.390 123.439 1.951 RESID 45 (F): HA 5.045 5.045 4.953 0.092 RESID 45 (F): C 174.470 174.470 174.256 0.214 RESID 45 (F): CA 57.020 57.020 57.911 -0.891 RESID 45 (F): CB 43.760 43.760 43.006 0.754 RESID 45 (F): H 8.830 8.830 8.314 0.516 RESID 46 (A): N 132.200 132.200 129.553 2.647 RESID 46 (A): HA 3.690 3.690 3.595 0.095 RESID 46 (A): C 177.290 177.290 177.768 -0.478 RESID 46 (A): CA 52.540 52.540 52.240 0.300 RESID 46 (A): CB 16.570 16.570 16.301 0.269 RESID 46 (A): H 8.810 8.810 8.706 0.104 RESID 47 (G): N 102.340 102.340 103.896 -1.556 RESID 47 (G): C 173.810 173.810 173.999 -0.189 RESID 47 (G): CA 45.350 45.350 45.229 0.121 RESID 47 (G): H 8.130 8.130 8.525 -0.395 RESID 48 (K): N 121.570 121.570 119.831 1.739 RESID 48 (K): HA 4.622 4.622 4.540 0.082 RESID 48 (K): C 174.700 174.700 175.651 -0.951 RESID 48 (K): CA 54.550 54.550 54.591 -0.041 RESID 48 (K): CB 34.530 34.530 35.062 -0.532 RESID 48 (K): H 7.980 7.980 7.745 0.235 RESID 49 (Q): N 122.410 122.410 122.101 0.309 RESID 49 (Q): HA 4.560 4.560 4.071 0.489 RESID 49 (Q): C 175.670 175.670 175.907 -0.237 RESID 49 (Q): CA 55.740 55.740 57.235 -1.495 RESID 49 (Q): CB 29.000 29.000 29.034 -0.034 RESID 49 (Q): H 8.600 8.600 8.578 0.022 RESID 50 (L): N 125.520 125.520 124.823 0.697 RESID 50 (L): HA 4.090 4.090 4.631 -0.541 RESID 50 (L): C 176.660 176.660 176.506 0.154 RESID 50 (L): CA 54.240 54.240 53.470 0.770 RESID 50 (L): CB 41.570 41.570 43.863 -2.293 RESID 50 (L): H 8.530 8.530 8.204 0.326 RESID 51 (E): N 122.940 122.940 119.093 3.847 RESID 51 (E): HA 4.488 4.488 4.593 -0.105 RESID 51 (E): C 175.870 175.870 175.689 0.181 RESID 51 (E): CA 55.960 55.960 56.483 -0.523 RESID 51 (E): CB 31.570 31.570 31.844 -0.274 RESID 51 (E): H 8.400 8.400 8.410 -0.010 RESID 52 (D): N 120.030 120.030 117.001 3.029 RESID 52 (D): HA 4.359 4.359 4.758 -0.399 RESID 52 (D): C 177.330 177.330 178.305 -0.975 RESID 52 (D): CA 56.960 56.960 55.475 1.485 RESID 52 (D): CB 40.850 40.850 42.590 -1.740 RESID 52 (D): H 8.160 8.160 8.469 -0.309 RESID 53 (G): N 106.660 106.660 108.555 -1.895 RESID 53 (G): C 174.870 174.870 174.181 0.689 RESID 53 (G): CA 45.170 45.170 45.762 -0.592 RESID 53 (G): H 9.390 9.390 8.421 0.969 RESID 54 (R): N 119.050 119.050 121.396 -2.346 RESID 54 (R): HA 4.695 4.695 4.326 0.369 RESID 54 (R): C 175.350 175.350 175.216 0.134 RESID 54 (R): CA 54.390 54.390 55.159 -0.769 RESID 54 (R): CB 32.650 32.650 31.498 1.152 RESID 54 (R): H 7.460 7.460 7.713 -0.253 RESID 55 (T): N 108.400 108.400 115.710 -7.310 RESID 55 (T): HA 5.240 5.240 5.036 0.204 RESID 55 (T): C 176.560 176.560 176.127 0.433 RESID 55 (T): CA 59.690 59.690 60.215 -0.525 RESID 55 (T): CB 72.260 72.260 70.970 1.290 RESID 55 (T): H 8.730 8.730 8.230 0.500 RESID 56 (L): N 117.920 117.920 122.237 -4.317 RESID 56 (L): HA 4.060 4.060 3.839 0.221 RESID 56 (L): C 180.810 180.810 178.820 1.990 RESID 56 (L): CA 58.710 58.710 58.639 0.071 RESID 56 (L): CB 40.370 40.370 41.041 -0.671 RESID 56 (L): H 8.140 8.140 8.349 -0.209 RESID 57 (S): N 113.330 113.330 112.360 0.970 RESID 57 (S): HA 4.370 4.370 4.192 0.178 RESID 57 (S): C 178.310 178.310 176.846 1.464 RESID 57 (S): CA 61.080 61.080 60.944 0.136 RESID 57 (S): CB 62.530 62.530 62.601 -0.071 RESID 57 (S): H 8.470 8.470 7.884 0.586 RESID 58 (D): N 124.190 124.190 123.427 0.763 RESID 58 (D): HA 4.296 4.296 4.419 -0.123 RESID 58 (D): C 177.400 177.400 177.720 -0.320 RESID 58 (D): CA 57.180 57.180 56.271 0.909 RESID 58 (D): CB 40.100 40.100 40.583 -0.483 RESID 58 (D): H 7.930 7.930 7.513 0.417 RESID 59 (Y): N 115.510 115.510 115.827 -0.317 RESID 59 (Y): HA 4.670 4.670 4.415 0.255 RESID 59 (Y): C 174.700 174.700 175.371 -0.671 RESID 59 (Y): CA 58.250 58.250 58.995 -0.745 RESID 59 (Y): CB 40.070 40.070 38.158 1.912 RESID 59 (Y): H 7.250 7.250 7.397 -0.147 RESID 60 (N): N 115.900 115.900 115.661 0.239 RESID 60 (N): HA 4.355 4.355 4.374 -0.019 RESID 60 (N): C 174.340 174.340 174.085 0.255 RESID 60 (N): CA 54.120 54.120 54.145 -0.025 RESID 60 (N): CB 37.410 37.410 37.560 -0.150 RESID 60 (N): H 8.150 8.150 7.660 0.490 RESID 61 (I): N 118.600 118.600 120.640 -2.040 RESID 61 (I): HA 3.393 3.393 4.135 -0.742 RESID 61 (I): C 174.610 174.610 174.604 0.006 RESID 61 (I): CA 62.420 62.420 61.462 0.958 RESID 61 (I): CB 36.740 36.740 38.001 -1.261 RESID 61 (I): H 7.250 7.250 7.858 -0.608 RESID 62 (Q): N 124.740 124.740 126.842 -2.102 RESID 62 (Q): HA 4.506 4.506 4.723 -0.217 RESID 62 (Q): C 175.970 175.970 175.524 0.446 RESID 62 (Q): CA 53.660 53.660 53.876 -0.216 RESID 62 (Q): CB 31.650 31.650 30.906 0.744 RESID 62 (Q): H 7.610 7.610 7.924 -0.314 RESID 63 (K): N 120.300 120.300 120.155 0.145 RESID 63 (K): HA 4.001 4.001 4.148 -0.147 RESID 63 (K): C 175.810 175.810 176.616 -0.806 RESID 63 (K): CA 57.790 57.790 57.321 0.469 RESID 63 (K): CB 32.650 32.650 31.677 0.973 RESID 63 (K): H 8.490 8.490 8.451 0.039 RESID 64 (E): N 113.950 113.950 120.378 -6.428 RESID 64 (E): HA 3.465 3.465 3.681 -0.216 RESID 64 (E): C 175.250 175.250 175.953 -0.703 RESID 64 (E): CA 57.890 57.890 57.306 0.584 RESID 64 (E): CB 25.900 25.900 28.604 -2.704 RESID 64 (E): H 9.280 9.280 9.002 0.278 RESID 65 (S): N 114.730 114.730 114.609 0.121 RESID 65 (S): HA 4.640 4.640 4.701 -0.061 RESID 65 (S): C 172.160 172.160 174.272 -2.112 RESID 65 (S): CA 60.890 60.890 59.518 1.372 RESID 65 (S): CB 64.910 64.910 64.448 0.462 RESID 65 (S): H 7.670 7.670 7.437 0.233 RESID 66 (T): N 117.110 117.110 120.826 -3.716 RESID 66 (T): HA 5.270 5.270 5.351 -0.081 RESID 66 (T): C 173.950 173.950 174.323 -0.373 RESID 66 (T): CA 62.340 62.340 61.886 0.454 RESID 66 (T): CB 70.080 70.080 70.017 0.063 RESID 66 (T): H 8.730 8.730 8.498 0.232 RESID 67 (L): N 127.110 127.110 126.806 0.304 RESID 67 (L): HA 5.060 5.060 4.857 0.203 RESID 67 (L): C 175.770 175.770 174.997 0.773 RESID 67 (L): CA 53.900 53.900 54.178 -0.278 RESID 67 (L): CB 44.260 44.260 43.534 0.726 RESID 67 (L): H 9.410 9.410 9.041 0.369 RESID 68 (H): N 118.380 118.380 121.217 -2.837 RESID 68 (H): HA 5.240 5.240 5.201 0.039 RESID 68 (H): C 173.150 173.150 173.747 -0.597 RESID 68 (H): CA 55.000 55.000 53.911 1.089 RESID 68 (H): CB 30.530 30.530 32.798 -2.268 RESID 68 (H): H 9.230 9.230 8.952 0.278 RESID 69 (L): N 124.460 124.460 130.570 -6.110 RESID 69 (L): HA 5.190 5.190 4.268 0.922 RESID 69 (L): C 175.270 175.270 174.207 1.063 RESID 69 (L): CA 53.890 53.890 54.233 -0.343 RESID 69 (L): CB 44.380 44.380 42.312 2.068 RESID 69 (L): H 8.340 8.340 8.248 0.092 RESID 70 (V): N 126.940 126.940 126.968 -0.028 RESID 70 (V): HA 4.350 4.350 4.106 0.244 RESID 70 (V): C 174.000 174.000 174.768 -0.768 RESID 70 (V): CA 60.800 60.800 62.063 -1.263 RESID 70 (V): CB 34.910 34.910 32.878 2.032 RESID 70 (V): H 9.200 9.200 8.211 0.989 RESID 71 (L): N 123.130 123.130 121.072 2.058 RESID 71 (L): HA 5.060 5.060 4.625 0.435 RESID 71 (L): C 177.830 177.830 176.334 1.496 RESID 71 (L): CA 53.940 53.940 52.946 0.994 RESID 71 (L): CB 42.850 42.850 45.498 -2.648 RESID 71 (L): H 8.120 8.120 8.046 0.074 RESID 72 (R): N 123.490 123.490 121.579 1.911 RESID 72 (R): HA 4.301 4.301 4.243 0.058 RESID 72 (R): C 175.350 175.350 175.119 0.231 RESID 72 (R): CA 55.610 55.610 56.784 -1.174 RESID 72 (R): CB 31.350 31.350 30.532 0.819 RESID 72 (R): H 8.580 8.580 8.478 0.102 N HA C CA CB H RESID 3 (I): -0.960 0.114 -0.932 -0.765 0.779 0.156 RESID 4 (F): -5.200 0.644 -0.090 -0.729 0.703 -0.277 RESID 5 (V): -3.608 0.051 -0.444 -0.992 2.159 0.875 RESID 6 (K): -0.989 0.415 0.758 -0.317 0.366 -0.307 RESID 7 (T): 0.109 0.287 1.063 0.049 -0.210 0.378 RESID 8 (L): 0.354 -0.062 1.376 1.053 -0.397 0.852 RESID 9 (T): -2.672 0.018 -0.133 -0.619 -0.090 -0.096 RESID 10 (G): -0.164 ----- 0.402 0.671 ----- -0.229 RESID 11 (K): 2.285 -0.443 1.647 1.875 -1.988 -0.710 RESID 12 (T): 1.679 0.207 0.008 0.633 0.227 0.204 RESID 13 (I): -1.822 -0.033 0.173 -0.665 1.664 0.650 RESID 14 (T): -2.053 0.406 -0.307 -0.228 0.067 0.488 RESID 15 (L): -3.230 0.061 -0.611 -0.975 2.611 0.585 RESID 16 (E): -1.755 -0.210 0.245 -0.654 -1.673 -0.488 RESID 17 (V): -2.255 0.099 -0.025 -0.204 1.161 -0.038 RESID 18 (E): -0.690 0.264 0.704 -0.096 -0.165 0.314 RESID 19 (P): ----- -0.052 -2.584 -0.186 -0.014 ----- RESID 20 (S): -5.131 0.090 -0.119 -1.589 0.182 -0.810 RESID 21 (D): -1.225 0.001 0.698 0.414 -1.103 0.333 RESID 22 (T): -2.455 0.034 0.965 -0.526 -0.137 -0.189 RESID 23 (I): -2.503 -0.121 1.653 0.834 -1.635 -0.390 RESID 24 (E): -0.951 -0.048 -0.300 0.124 -1.080 1.074 RESID 25 (N): 3.295 0.006 0.832 0.272 -0.440 0.150 RESID 26 (V): 2.002 -0.562 0.772 4.889 -1.105 0.293 RESID 27 (K): -2.731 0.400 1.819 -0.817 1.500 0.029 RESID 28 (A): 3.415 0.009 1.299 0.805 -0.624 0.229 RESID 29 (K): 0.224 0.139 1.459 0.406 0.938 0.662 RESID 30 (I): 0.670 -0.060 0.766 0.603 -0.784 0.636 RESID 31 (Q): 3.548 -0.221 0.560 0.940 -0.976 0.314 RESID 32 (D): 0.250 -0.085 -0.627 0.577 0.050 -0.005 RESID 33 (K): -3.678 0.063 -0.048 -0.026 0.688 -0.011 RESID 34 (E): -3.084 0.259 0.625 -0.517 2.075 0.530 RESID 35 (G): 0.762 ----- -1.002 0.119 ----- 0.677 RESID 36 (I): -2.760 0.192 -0.583 -0.519 2.502 -1.620 RESID 37 (P): ----- -0.119 1.090 0.164 0.514 ----- RESID 38 (P): ----- -0.123 1.305 1.166 1.045 ----- RESID 39 (D): -0.759 -0.026 0.165 0.091 -0.506 -0.192 RESID 40 (Q): -1.026 0.058 -0.313 -0.075 -0.211 0.263 RESID 41 (Q): -2.917 0.155 0.239 -0.330 2.908 -0.173 RESID 42 (R): -4.450 0.036 -0.738 1.085 2.630 0.261 RESID 43 (L): -1.770 ----- -0.140 -1.991 3.939 1.183 RESID 44 (I): 1.128 0.153 2.426 -0.247 -0.013 0.990 RESID 45 (F): 1.951 0.092 0.214 -0.891 0.754 0.516 RESID 46 (A): 2.647 0.095 -0.478 0.300 0.269 0.104 RESID 47 (G): -1.556 ----- -0.189 0.121 ----- -0.395 RESID 48 (K): 1.739 0.082 -0.951 -0.041 -0.532 0.235 RESID 49 (Q): 0.309 0.489 -0.237 -1.495 -0.034 0.022 RESID 50 (L): 0.697 -0.541 0.154 0.770 -2.293 0.326 RESID 51 (E): 3.847 -0.105 0.181 -0.523 -0.274 -0.010 RESID 52 (D): 3.029 -0.399 -0.975 1.485 -1.740 -0.309 RESID 53 (G): -1.895 ----- 0.689 -0.592 ----- 0.969 RESID 54 (R): -2.346 0.369 0.134 -0.769 1.152 -0.253 RESID 55 (T): -7.310 0.204 0.433 -0.525 1.290 0.500 RESID 56 (L): -4.317 0.221 1.990 0.071 -0.671 -0.209 RESID 57 (S): 0.970 0.178 1.464 0.136 -0.071 0.586 RESID 58 (D): 0.763 -0.123 -0.320 0.909 -0.483 0.417 RESID 59 (Y): -0.317 0.255 -0.671 -0.745 1.912 -0.147 RESID 60 (N): 0.239 -0.019 0.255 -0.025 -0.150 0.490 RESID 61 (I): -2.040 -0.742 0.006 0.958 -1.261 -0.608 RESID 62 (Q): -2.102 -0.217 0.446 -0.216 0.744 -0.314 RESID 63 (K): 0.145 -0.147 -0.806 0.469 0.973 0.039 RESID 64 (E): -6.428 -0.216 -0.703 0.584 -2.704 0.278 RESID 65 (S): 0.121 -0.061 -2.112 1.372 0.462 0.233 RESID 66 (T): -3.716 -0.081 -0.373 0.454 0.063 0.232 RESID 67 (L): 0.304 0.203 0.773 -0.278 0.726 0.369 RESID 68 (H): -2.837 0.039 -0.597 1.089 -2.268 0.278 RESID 69 (L): -6.110 0.922 1.063 -0.343 2.068 0.092 RESID 70 (V): -0.028 0.244 -0.768 -1.263 2.032 0.989 RESID 71 (L): 2.058 0.435 1.496 0.994 -2.648 0.074 RESID 72 (R): 1.911 0.058 0.231 -1.174 0.819 0.102 DATA CS_STAT_INFO N RMS: 2.672 ppm Count: 68 Average Difference: 0.864 +/- 2.547 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 74 Average Difference: -0.066 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 71 Average Difference: -0.215 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 0.967 ppm Count: 71 Average Difference: -0.075 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 1.383 ppm Count: 67 Average Difference: -0.199 +/- 1.379 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 68 Average Difference: -0.173 +/- 0.487 ppm ############################################################################ For conformer 105: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.560 1.660 RESID 2 (Q): HA 5.249 5.249 5.231 0.018 RESID 2 (Q): C 175.920 175.920 174.339 1.581 RESID 2 (Q): CA 55.080 55.080 54.327 0.753 RESID 2 (Q): CB 30.760 30.760 31.768 -1.008 RESID 2 (Q): H 8.900 8.900 8.414 0.486 RESID 3 (I): N 115.340 115.340 119.351 -4.011 RESID 3 (I): HA 4.213 4.213 4.321 -0.108 RESID 3 (I): C 172.450 172.450 173.186 -0.736 RESID 3 (I): CA 59.570 59.570 59.083 0.487 RESID 3 (I): CB 42.210 42.210 41.521 0.689 RESID 3 (I): H 8.320 8.320 8.265 0.055 RESID 4 (F): N 118.110 118.110 121.327 -3.217 RESID 4 (F): HA 5.630 5.630 5.250 0.380 RESID 4 (F): C 175.320 175.320 175.176 0.144 RESID 4 (F): CA 55.210 55.210 55.345 -0.135 RESID 4 (F): CB 41.480 41.480 41.656 -0.176 RESID 4 (F): H 8.610 8.610 8.217 0.393 RESID 5 (V): N 121.000 121.000 121.350 -0.350 RESID 5 (V): HA 4.725 4.725 5.185 -0.460 RESID 5 (V): C 174.870 174.870 174.775 0.095 RESID 5 (V): CA 60.620 60.620 60.956 -0.336 RESID 5 (V): CB 34.230 34.230 34.182 0.048 RESID 5 (V): H 9.300 9.300 9.223 0.077 RESID 6 (K): N 127.520 127.520 128.177 -0.657 RESID 6 (K): HA 5.367 5.367 5.168 0.199 RESID 6 (K): C 177.140 177.140 175.853 1.287 RESID 6 (K): CA 54.520 54.520 54.388 0.132 RESID 6 (K): CB 35.050 35.050 36.184 -1.133 RESID 6 (K): H 8.820 8.820 9.004 -0.184 RESID 7 (T): N 115.400 115.400 115.558 -0.158 RESID 7 (T): HA 4.970 4.970 4.617 0.353 RESID 7 (T): C 176.910 176.910 177.366 -0.456 RESID 7 (T): CA 60.470 60.470 60.889 -0.419 RESID 7 (T): CB 70.630 70.630 70.514 0.115 RESID 7 (T): H 8.730 8.730 7.957 0.773 RESID 8 (L): N 121.330 121.330 119.824 1.506 RESID 8 (L): HA 4.310 4.310 4.099 0.211 RESID 8 (L): C 178.800 178.800 177.495 1.305 RESID 8 (L): CA 57.580 57.580 58.060 -0.480 RESID 8 (L): CB 41.970 41.970 40.969 1.001 RESID 8 (L): H 9.100 9.100 8.972 0.128 RESID 9 (T): N 105.590 105.590 107.486 -1.896 RESID 9 (T): HA 4.428 4.428 4.213 0.215 RESID 9 (T): C 175.520 175.520 175.780 -0.260 RESID 9 (T): CA 61.400 61.400 62.212 -0.812 RESID 9 (T): CB 69.140 69.140 68.972 0.168 RESID 9 (T): H 7.630 7.630 7.682 -0.052 RESID 10 (G): N 108.890 108.890 110.660 -1.770 RESID 10 (G): C 174.070 174.070 174.396 -0.326 RESID 10 (G): CA 45.460 45.460 44.778 0.682 RESID 10 (G): H 7.810 7.810 7.895 -0.085 RESID 11 (K): N 121.600 121.600 121.483 0.117 RESID 11 (K): HA 4.361 4.361 4.066 0.295 RESID 11 (K): C 175.940 175.940 175.941 -0.001 RESID 11 (K): CA 56.280 56.280 57.731 -1.451 RESID 11 (K): CB 33.200 33.200 32.626 0.574 RESID 11 (K): H 7.280 7.280 7.643 -0.363 RESID 12 (T): N 120.440 120.440 116.785 3.655 RESID 12 (T): HA 5.046 5.046 4.920 0.126 RESID 12 (T): C 174.320 174.320 174.168 0.152 RESID 12 (T): CA 62.390 62.390 61.882 0.508 RESID 12 (T): CB 69.910 69.910 70.008 -0.098 RESID 12 (T): H 8.650 8.650 8.226 0.424 RESID 13 (I): N 127.110 127.110 128.425 -1.315 RESID 13 (I): HA 4.544 4.544 4.482 0.062 RESID 13 (I): C 175.220 175.220 175.087 0.133 RESID 13 (I): CA 59.980 59.980 60.468 -0.488 RESID 13 (I): CB 40.950 40.950 40.199 0.751 RESID 13 (I): H 9.450 9.450 9.107 0.343 RESID 14 (T): N 121.520 121.520 123.664 -2.144 RESID 14 (T): HA 4.964 4.964 4.977 -0.013 RESID 14 (T): C 173.790 173.790 173.992 -0.202 RESID 14 (T): CA 61.940 61.940 62.405 -0.465 RESID 14 (T): CB 69.650 69.650 69.907 -0.257 RESID 14 (T): H 8.710 8.710 8.532 0.178 RESID 15 (L): N 124.800 124.800 127.673 -2.873 RESID 15 (L): HA 4.780 4.780 4.722 0.058 RESID 15 (L): C 174.670 174.670 176.016 -1.346 RESID 15 (L): CA 52.830 52.830 53.641 -0.811 RESID 15 (L): CB 47.070 47.070 44.971 2.099 RESID 15 (L): H 8.710 8.710 8.588 0.122 RESID 16 (E): N 122.160 122.160 123.497 -1.337 RESID 16 (E): HA 4.917 4.917 5.001 -0.084 RESID 16 (E): C 175.860 175.860 175.979 -0.119 RESID 16 (E): CA 54.820 54.820 55.474 -0.654 RESID 16 (E): CB 29.450 29.450 30.739 -1.289 RESID 16 (E): H 8.140 8.140 8.556 -0.416 RESID 17 (V): N 117.210 117.210 118.919 -1.709 RESID 17 (V): HA 4.714 4.714 4.517 0.197 RESID 17 (V): C 174.160 174.160 174.567 -0.407 RESID 17 (V): CA 58.430 58.430 58.954 -0.524 RESID 17 (V): CB 36.400 36.400 35.094 1.306 RESID 17 (V): H 8.900 8.900 8.975 -0.075 RESID 18 (E): N 118.990 118.990 121.301 -2.311 RESID 18 (E): HA 5.079 5.079 4.941 0.139 RESID 18 (E): C 176.160 176.160 175.510 0.650 RESID 18 (E): CA 52.720 52.720 52.748 -0.028 RESID 18 (E): CB 30.310 30.310 32.109 -1.799 RESID 18 (E): H 8.640 8.640 8.062 0.578 RESID 19 (P): HA 4.141 4.141 4.316 -0.175 RESID 19 (P): C 175.310 175.310 177.875 -2.565 RESID 19 (P): CA 65.470 65.470 65.051 0.419 RESID 19 (P): CB 31.950 31.950 31.734 0.216 RESID 20 (S): N 103.400 103.400 113.558 -10.158 RESID 20 (S): HA 4.370 4.370 4.264 0.106 RESID 20 (S): C 174.660 174.660 174.731 -0.071 RESID 20 (S): CA 57.400 57.400 59.755 -2.355 RESID 20 (S): CB 63.370 63.370 62.691 0.679 RESID 20 (S): H 7.040 7.040 8.365 -1.325 RESID 21 (D): N 123.480 123.480 122.272 1.208 RESID 21 (D): HA 4.695 4.695 4.550 0.145 RESID 21 (D): C 176.360 176.360 175.586 0.774 RESID 21 (D): CA 55.700 55.700 56.129 -0.429 RESID 21 (D): CB 40.800 40.800 41.863 -1.063 RESID 21 (D): H 8.030 8.030 7.699 0.331 RESID 22 (T): N 108.800 108.800 113.816 -5.016 RESID 22 (T): HA 4.920 4.920 4.742 0.178 RESID 22 (T): C 176.750 176.750 176.127 0.623 RESID 22 (T): CA 59.690 59.690 60.854 -1.164 RESID 22 (T): CB 71.200 71.200 70.722 0.478 RESID 22 (T): H 7.900 7.900 8.075 -0.175 RESID 23 (I): N 121.190 121.190 122.928 -1.738 RESID 23 (I): HA 3.657 3.657 3.766 -0.109 RESID 23 (I): C 179.040 179.040 177.756 1.284 RESID 23 (I): CA 62.260 62.260 62.671 -0.411 RESID 23 (I): CB 34.350 34.350 36.168 -1.818 RESID 23 (I): H 8.560 8.560 9.119 -0.559 RESID 24 (E): N 120.830 120.830 121.587 -0.757 RESID 24 (E): HA 3.917 3.917 3.879 0.038 RESID 24 (E): C 178.640 178.640 178.799 -0.159 RESID 24 (E): CA 60.220 60.220 60.220 -0.000 RESID 24 (E): CB 28.280 28.280 29.434 -1.154 RESID 24 (E): H 9.760 9.760 8.642 1.118 RESID 25 (N): N 120.570 120.570 118.124 2.446 RESID 25 (N): HA 4.525 4.525 4.432 0.093 RESID 25 (N): C 178.380 178.380 178.203 0.177 RESID 25 (N): CA 56.060 56.060 55.761 0.299 RESID 25 (N): CB 38.450 38.450 38.645 -0.195 RESID 25 (N): H 7.920 7.920 7.962 -0.042 RESID 26 (V): N 121.710 121.710 121.725 -0.015 RESID 26 (V): HA 3.397 3.397 3.637 -0.240 RESID 26 (V): C 177.950 177.950 177.076 0.874 RESID 26 (V): CA 67.660 67.660 65.949 1.711 RESID 26 (V): CB 30.840 30.840 31.950 -1.110 RESID 26 (V): H 8.070 8.070 8.193 -0.123 RESID 27 (K): N 118.860 118.860 119.824 -0.964 RESID 27 (K): HA 4.580 4.580 3.977 0.603 RESID 27 (K): C 180.550 180.550 178.885 1.665 RESID 27 (K): CA 59.250 59.250 59.928 -0.678 RESID 27 (K): CB 33.730 33.730 32.278 1.452 RESID 27 (K): H 8.560 8.560 8.399 0.161 RESID 28 (A): N 123.440 123.440 120.429 3.011 RESID 28 (A): HA 4.160 4.160 4.014 0.146 RESID 28 (A): C 180.300 180.300 179.091 1.209 RESID 28 (A): CA 55.370 55.370 55.211 0.159 RESID 28 (A): CB 17.710 17.710 18.391 -0.681 RESID 28 (A): H 8.060 8.060 8.158 -0.098 RESID 29 (K): N 119.940 119.940 119.718 0.222 RESID 29 (K): HA 4.207 4.207 3.911 0.296 RESID 29 (K): C 180.320 180.320 179.112 1.208 RESID 29 (K): CA 59.650 59.650 59.227 0.423 RESID 29 (K): CB 33.290 33.290 32.025 1.265 RESID 29 (K): H 7.850 7.850 7.351 0.499 RESID 30 (I): N 121.080 121.080 119.998 1.082 RESID 30 (I): HA 3.507 3.507 3.577 -0.070 RESID 30 (I): C 178.310 178.310 177.569 0.741 RESID 30 (I): CA 66.150 66.150 64.938 1.212 RESID 30 (I): CB 36.800 36.800 37.544 -0.744 RESID 30 (I): H 8.280 8.280 7.574 0.706 RESID 31 (Q): N 123.490 123.490 120.372 3.118 RESID 31 (Q): HA 3.829 3.829 4.005 -0.176 RESID 31 (Q): C 178.890 178.890 178.487 0.403 RESID 31 (Q): CA 60.000 60.000 59.207 0.793 RESID 31 (Q): CB 27.720 27.720 28.414 -0.694 RESID 31 (Q): H 8.580 8.580 8.267 0.313 RESID 32 (D): N 119.360 119.360 118.013 1.347 RESID 32 (D): HA 4.354 4.354 4.435 -0.081 RESID 32 (D): C 177.250 177.250 177.483 -0.233 RESID 32 (D): CA 57.190 57.190 56.426 0.764 RESID 32 (D): CB 40.580 40.580 40.709 -0.129 RESID 32 (D): H 8.010 8.010 7.826 0.184 RESID 33 (K): N 115.130 115.130 116.846 -1.716 RESID 33 (K): HA 4.337 4.337 4.553 -0.216 RESID 33 (K): C 177.870 177.870 177.396 0.474 RESID 33 (K): CA 58.050 58.050 56.733 1.317 RESID 33 (K): CB 34.170 34.170 33.734 0.436 RESID 33 (K): H 7.430 7.430 7.798 -0.368 RESID 34 (E): N 113.870 113.870 115.012 -1.142 RESID 34 (E): HA 4.625 4.625 4.493 0.132 RESID 34 (E): C 177.840 177.840 177.053 0.787 RESID 34 (E): CA 55.170 55.170 56.033 -0.863 RESID 34 (E): CB 32.660 32.660 32.509 0.151 RESID 34 (E): H 8.740 8.740 7.953 0.787 RESID 35 (G): N 108.650 108.650 110.495 -1.845 RESID 35 (G): C 173.960 173.960 174.478 -0.518 RESID 35 (G): CA 46.080 46.080 46.244 -0.164 RESID 35 (G): H 8.530 8.530 8.330 0.200 RESID 36 (I): N 119.880 119.880 116.708 3.172 RESID 36 (I): HA 4.445 4.445 4.487 -0.042 RESID 36 (I): C 173.590 173.590 174.110 -0.520 RESID 36 (I): CA 57.750 57.750 57.642 0.108 RESID 36 (I): CB 40.580 40.580 38.172 2.408 RESID 36 (I): H 6.150 6.150 7.514 -1.364 RESID 37 (P): HA 4.634 4.634 4.563 0.071 RESID 37 (P): C 176.940 176.940 176.020 0.920 RESID 37 (P): CA 61.660 61.660 61.984 -0.324 RESID 37 (P): CB 31.850 31.850 31.163 0.687 RESID 38 (P): HA 4.117 4.117 4.315 -0.198 RESID 38 (P): C 178.320 178.320 176.844 1.476 RESID 38 (P): CA 66.260 66.260 65.245 1.015 RESID 38 (P): CB 32.890 32.890 31.794 1.097 RESID 39 (D): N 113.380 113.380 114.496 -1.116 RESID 39 (D): HA 4.430 4.430 4.632 -0.202 RESID 39 (D): C 177.090 177.090 176.432 0.658 RESID 39 (D): CA 55.640 55.640 54.417 1.223 RESID 39 (D): CB 39.540 39.540 40.714 -1.174 RESID 39 (D): H 8.550 8.550 8.477 0.073 RESID 40 (Q): N 116.780 116.780 118.737 -1.957 RESID 40 (Q): HA 4.464 4.464 4.225 0.239 RESID 40 (Q): C 175.380 175.380 176.716 -1.336 RESID 40 (Q): CA 55.640 55.640 56.614 -0.974 RESID 40 (Q): CB 30.140 30.140 29.297 0.843 RESID 40 (Q): H 7.820 7.820 7.699 0.121 RESID 41 (Q): N 117.720 117.720 119.236 -1.516 RESID 41 (Q): HA 4.244 4.244 4.230 0.014 RESID 41 (Q): C 176.300 176.300 175.558 0.742 RESID 41 (Q): CA 56.470 56.470 56.342 0.128 RESID 41 (Q): CB 31.650 31.650 28.646 3.004 RESID 41 (Q): H 7.480 7.480 7.454 0.026 RESID 42 (R): N 122.680 122.680 125.998 -3.318 RESID 42 (R): HA 4.500 4.500 4.531 -0.031 RESID 42 (R): C 174.050 174.050 174.296 -0.246 RESID 42 (R): CA 55.050 55.050 54.969 0.081 RESID 42 (R): CB 31.750 31.750 31.296 0.454 RESID 42 (R): H 8.530 8.530 8.091 0.439 RESID 43 (L): N 124.040 124.040 127.627 -3.587 RESID 43 (L): C 175.290 175.290 175.222 0.068 RESID 43 (L): CA 52.980 52.980 52.433 0.547 RESID 43 (L): CB 45.790 45.790 44.153 1.637 RESID 43 (L): H 8.820 8.820 8.735 0.085 RESID 44 (I): N 121.920 121.920 127.901 -5.981 RESID 44 (I): HA 4.992 4.992 5.203 -0.211 RESID 44 (I): C 176.060 176.060 174.268 1.792 RESID 44 (I): CA 58.980 58.980 59.940 -0.960 RESID 44 (I): CB 41.420 41.420 41.868 -0.448 RESID 44 (I): H 9.030 9.030 8.085 0.945 RESID 45 (F): N 125.390 125.390 126.319 -0.929 RESID 45 (F): HA 5.045 5.045 4.978 0.067 RESID 45 (F): C 174.470 174.470 174.217 0.253 RESID 45 (F): CA 57.020 57.020 56.755 0.265 RESID 45 (F): CB 43.760 43.760 42.459 1.301 RESID 45 (F): H 8.830 8.830 8.835 -0.005 RESID 46 (A): N 132.200 132.200 129.923 2.277 RESID 46 (A): HA 3.690 3.690 3.680 0.010 RESID 46 (A): C 177.290 177.290 177.822 -0.532 RESID 46 (A): CA 52.540 52.540 52.416 0.124 RESID 46 (A): CB 16.570 16.570 16.851 -0.281 RESID 46 (A): H 8.810 8.810 8.686 0.124 RESID 47 (G): N 102.340 102.340 103.273 -0.933 RESID 47 (G): C 173.810 173.810 174.032 -0.222 RESID 47 (G): CA 45.350 45.350 44.895 0.455 RESID 47 (G): H 8.130 8.130 8.486 -0.356 RESID 48 (K): N 121.570 121.570 121.690 -0.120 RESID 48 (K): HA 4.622 4.622 4.584 0.038 RESID 48 (K): C 174.700 174.700 175.098 -0.398 RESID 48 (K): CA 54.550 54.550 55.019 -0.469 RESID 48 (K): CB 34.530 34.530 34.109 0.421 RESID 48 (K): H 7.980 7.980 7.474 0.506 RESID 49 (Q): N 122.410 122.410 123.488 -1.078 RESID 49 (Q): HA 4.560 4.560 5.057 -0.497 RESID 49 (Q): C 175.670 175.670 175.557 0.113 RESID 49 (Q): CA 55.740 55.740 54.798 0.942 RESID 49 (Q): CB 29.000 29.000 30.202 -1.202 RESID 49 (Q): H 8.600 8.600 8.516 0.084 RESID 50 (L): N 125.520 125.520 127.286 -1.766 RESID 50 (L): HA 4.090 4.090 4.124 -0.034 RESID 50 (L): C 176.660 176.660 176.193 0.467 RESID 50 (L): CA 54.240 54.240 54.312 -0.072 RESID 50 (L): CB 41.570 41.570 41.881 -0.311 RESID 50 (L): H 8.530 8.530 8.372 0.158 RESID 51 (E): N 122.940 122.940 125.843 -2.903 RESID 51 (E): HA 4.488 4.488 4.416 0.072 RESID 51 (E): C 175.870 175.870 176.941 -1.071 RESID 51 (E): CA 55.960 55.960 55.876 0.084 RESID 51 (E): CB 31.570 31.570 31.772 -0.202 RESID 51 (E): H 8.400 8.400 8.307 0.093 RESID 52 (D): N 120.030 120.030 125.909 -5.879 RESID 52 (D): HA 4.359 4.359 4.433 -0.074 RESID 52 (D): C 177.330 177.330 177.759 -0.429 RESID 52 (D): CA 56.960 56.960 57.602 -0.642 RESID 52 (D): CB 40.850 40.850 40.541 0.309 RESID 52 (D): H 8.160 8.160 8.694 -0.534 RESID 53 (G): N 106.660 106.660 105.640 1.020 RESID 53 (G): C 174.870 174.870 174.450 0.420 RESID 53 (G): CA 45.170 45.170 45.193 -0.023 RESID 53 (G): H 9.390 9.390 8.538 0.852 RESID 54 (R): N 119.050 119.050 120.312 -1.262 RESID 54 (R): HA 4.695 4.695 4.713 -0.018 RESID 54 (R): C 175.350 175.350 175.113 0.237 RESID 54 (R): CA 54.390 54.390 54.115 0.275 RESID 54 (R): CB 32.650 32.650 32.907 -0.257 RESID 54 (R): H 7.460 7.460 7.527 -0.067 RESID 55 (T): N 108.400 108.400 112.951 -4.551 RESID 55 (T): HA 5.240 5.240 4.998 0.242 RESID 55 (T): C 176.560 176.560 176.823 -0.263 RESID 55 (T): CA 59.690 59.690 59.911 -0.221 RESID 55 (T): CB 72.260 72.260 70.381 1.879 RESID 55 (T): H 8.730 8.730 8.857 -0.127 RESID 56 (L): N 117.920 117.920 122.703 -4.783 RESID 56 (L): HA 4.060 4.060 3.735 0.325 RESID 56 (L): C 180.810 180.810 178.746 2.064 RESID 56 (L): CA 58.710 58.710 58.891 -0.181 RESID 56 (L): CB 40.370 40.370 40.915 -0.545 RESID 56 (L): H 8.140 8.140 8.129 0.011 RESID 57 (S): N 113.330 113.330 113.401 -0.071 RESID 57 (S): HA 4.370 4.370 4.145 0.225 RESID 57 (S): C 178.310 178.310 176.713 1.597 RESID 57 (S): CA 61.080 61.080 61.804 -0.724 RESID 57 (S): CB 62.530 62.530 62.761 -0.231 RESID 57 (S): H 8.470 8.470 8.167 0.303 RESID 58 (D): N 124.190 124.190 120.937 3.253 RESID 58 (D): HA 4.296 4.296 4.298 -0.002 RESID 58 (D): C 177.400 177.400 176.843 0.557 RESID 58 (D): CA 57.180 57.180 56.349 0.831 RESID 58 (D): CB 40.100 40.100 40.269 -0.169 RESID 58 (D): H 7.930 7.930 7.732 0.198 RESID 59 (Y): N 115.510 115.510 115.199 0.311 RESID 59 (Y): HA 4.670 4.670 4.693 -0.023 RESID 59 (Y): C 174.700 174.700 175.036 -0.336 RESID 59 (Y): CA 58.250 58.250 56.127 2.123 RESID 59 (Y): CB 40.070 40.070 38.877 1.193 RESID 59 (Y): H 7.250 7.250 7.252 -0.002 RESID 60 (N): N 115.900 115.900 116.792 -0.892 RESID 60 (N): HA 4.355 4.355 4.413 -0.058 RESID 60 (N): C 174.340 174.340 173.900 0.440 RESID 60 (N): CA 54.120 54.120 54.442 -0.322 RESID 60 (N): CB 37.410 37.410 37.906 -0.496 RESID 60 (N): H 8.150 8.150 7.772 0.378 RESID 61 (I): N 118.600 118.600 120.141 -1.541 RESID 61 (I): HA 3.393 3.393 3.729 -0.336 RESID 61 (I): C 174.610 174.610 175.117 -0.507 RESID 61 (I): CA 62.420 62.420 60.432 1.988 RESID 61 (I): CB 36.740 36.740 35.514 1.226 RESID 61 (I): H 7.250 7.250 7.891 -0.641 RESID 62 (Q): N 124.740 124.740 126.154 -1.414 RESID 62 (Q): HA 4.506 4.506 4.683 -0.177 RESID 62 (Q): C 175.970 175.970 175.288 0.682 RESID 62 (Q): CA 53.660 53.660 53.660 0.000 RESID 62 (Q): CB 31.650 31.650 31.263 0.387 RESID 62 (Q): H 7.610 7.610 7.835 -0.225 RESID 63 (K): N 120.300 120.300 119.266 1.034 RESID 63 (K): HA 4.001 4.001 3.962 0.039 RESID 63 (K): C 175.810 175.810 177.235 -1.425 RESID 63 (K): CA 57.790 57.790 57.777 0.013 RESID 63 (K): CB 32.650 32.650 32.277 0.373 RESID 63 (K): H 8.490 8.490 8.392 0.098 RESID 64 (E): N 113.950 113.950 119.338 -5.388 RESID 64 (E): HA 3.465 3.465 3.445 0.020 RESID 64 (E): C 175.250 175.250 175.722 -0.472 RESID 64 (E): CA 57.890 57.890 58.205 -0.315 RESID 64 (E): CB 25.900 25.900 28.071 -2.171 RESID 64 (E): H 9.280 9.280 8.555 0.725 RESID 65 (S): N 114.730 114.730 114.363 0.367 RESID 65 (S): HA 4.640 4.640 4.497 0.143 RESID 65 (S): C 172.160 172.160 174.320 -2.160 RESID 65 (S): CA 60.890 60.890 60.215 0.675 RESID 65 (S): CB 64.910 64.910 64.052 0.859 RESID 65 (S): H 7.670 7.670 7.809 -0.139 RESID 66 (T): N 117.110 117.110 120.189 -3.079 RESID 66 (T): HA 5.270 5.270 5.177 0.093 RESID 66 (T): C 173.950 173.950 174.590 -0.640 RESID 66 (T): CA 62.340 62.340 62.354 -0.014 RESID 66 (T): CB 70.080 70.080 70.063 0.017 RESID 66 (T): H 8.730 8.730 8.495 0.235 RESID 67 (L): N 127.110 127.110 129.899 -2.789 RESID 67 (L): HA 5.060 5.060 4.798 0.262 RESID 67 (L): C 175.770 175.770 175.965 -0.195 RESID 67 (L): CA 53.900 53.900 54.214 -0.314 RESID 67 (L): CB 44.260 44.260 43.120 1.140 RESID 67 (L): H 9.410 9.410 9.263 0.147 RESID 68 (H): N 118.380 118.380 124.012 -5.632 RESID 68 (H): HA 5.240 5.240 5.273 -0.033 RESID 68 (H): C 173.150 173.150 174.160 -1.010 RESID 68 (H): CA 55.000 55.000 55.584 -0.584 RESID 68 (H): CB 30.530 30.530 32.539 -2.009 RESID 68 (H): H 9.230 9.230 9.283 -0.053 RESID 69 (L): N 124.460 124.460 119.236 5.224 RESID 69 (L): HA 5.190 5.190 4.867 0.323 RESID 69 (L): C 175.270 175.270 173.852 1.418 RESID 69 (L): CA 53.890 53.890 55.091 -1.201 RESID 69 (L): CB 44.380 44.380 45.729 -1.349 RESID 69 (L): H 8.340 8.340 6.738 1.602 RESID 70 (V): N 126.940 126.940 124.765 2.175 RESID 70 (V): HA 4.350 4.350 4.392 -0.042 RESID 70 (V): C 174.000 174.000 174.466 -0.466 RESID 70 (V): CA 60.800 60.800 60.668 0.132 RESID 70 (V): CB 34.910 34.910 35.103 -0.193 RESID 70 (V): H 9.200 9.200 8.370 0.830 RESID 71 (L): N 123.130 123.130 126.592 -3.462 RESID 71 (L): HA 5.060 5.060 4.302 0.758 RESID 71 (L): C 177.830 177.830 176.458 1.372 RESID 71 (L): CA 53.940 53.940 55.238 -1.298 RESID 71 (L): CB 42.850 42.850 42.893 -0.043 RESID 71 (L): H 8.120 8.120 8.570 -0.450 RESID 72 (R): N 123.490 123.490 122.838 0.652 RESID 72 (R): HA 4.301 4.301 4.666 -0.365 RESID 72 (R): C 175.350 175.350 174.652 0.698 RESID 72 (R): CA 55.610 55.610 55.021 0.589 RESID 72 (R): CB 31.350 31.350 31.777 -0.427 RESID 72 (R): H 8.580 8.580 8.065 0.515 N HA C CA CB H RESID 3 (I): -4.011 -0.108 -0.736 0.487 0.689 0.055 RESID 4 (F): -3.217 0.380 0.144 -0.135 -0.176 0.393 RESID 5 (V): -0.350 -0.460 0.095 -0.336 0.048 0.077 RESID 6 (K): -0.657 0.199 1.287 0.132 -1.133 -0.184 RESID 7 (T): -0.158 0.353 -0.456 -0.419 0.115 0.773 RESID 8 (L): 1.506 0.211 1.305 -0.480 1.001 0.128 RESID 9 (T): -1.896 0.215 -0.260 -0.812 0.168 -0.052 RESID 10 (G): -1.770 ----- -0.326 0.682 ----- -0.085 RESID 11 (K): 0.117 0.295 -0.001 -1.451 0.574 -0.363 RESID 12 (T): 3.655 0.126 0.152 0.508 -0.098 0.424 RESID 13 (I): -1.315 0.062 0.133 -0.488 0.751 0.343 RESID 14 (T): -2.144 -0.013 -0.202 -0.465 -0.257 0.178 RESID 15 (L): -2.873 0.058 -1.346 -0.811 2.099 0.122 RESID 16 (E): -1.337 -0.084 -0.119 -0.654 -1.289 -0.416 RESID 17 (V): -1.709 0.197 -0.407 -0.524 1.306 -0.075 RESID 18 (E): -2.311 0.139 0.650 -0.028 -1.799 0.578 RESID 19 (P): ----- -0.175 -2.565 0.419 0.216 ----- RESID 20 (S): -10.158 0.106 -0.071 -2.355 0.679 -1.325 RESID 21 (D): 1.208 0.145 0.774 -0.429 -1.063 0.331 RESID 22 (T): -5.016 0.178 0.623 -1.164 0.478 -0.175 RESID 23 (I): -1.738 -0.109 1.284 -0.411 -1.818 -0.559 RESID 24 (E): -0.757 0.038 -0.159 -0.000 -1.154 1.118 RESID 25 (N): 2.446 0.093 0.177 0.299 -0.195 -0.042 RESID 26 (V): -0.015 -0.240 0.874 1.711 -1.110 -0.123 RESID 27 (K): -0.964 0.603 1.665 -0.678 1.452 0.161 RESID 28 (A): 3.011 0.146 1.209 0.159 -0.681 -0.098 RESID 29 (K): 0.222 0.296 1.208 0.423 1.265 0.499 RESID 30 (I): 1.082 -0.070 0.741 1.212 -0.744 0.706 RESID 31 (Q): 3.118 -0.176 0.403 0.793 -0.694 0.313 RESID 32 (D): 1.347 -0.081 -0.233 0.764 -0.129 0.184 RESID 33 (K): -1.716 -0.216 0.474 1.317 0.436 -0.368 RESID 34 (E): -1.142 0.132 0.787 -0.863 0.151 0.787 RESID 35 (G): -1.845 ----- -0.518 -0.164 ----- 0.200 RESID 36 (I): 3.172 -0.042 -0.520 0.108 2.408 -1.364 RESID 37 (P): ----- 0.071 0.920 -0.324 0.687 ----- RESID 38 (P): ----- -0.198 1.476 1.015 1.097 ----- RESID 39 (D): -1.116 -0.202 0.658 1.223 -1.174 0.073 RESID 40 (Q): -1.957 0.239 -1.336 -0.974 0.843 0.121 RESID 41 (Q): -1.516 0.014 0.742 0.128 3.004 0.026 RESID 42 (R): -3.318 -0.031 -0.246 0.081 0.454 0.439 RESID 43 (L): -3.587 ----- 0.068 0.547 1.637 0.085 RESID 44 (I): -5.981 -0.211 1.792 -0.960 -0.448 0.945 RESID 45 (F): -0.929 0.067 0.253 0.265 1.301 -0.005 RESID 46 (A): 2.277 0.010 -0.532 0.124 -0.281 0.124 RESID 47 (G): -0.933 ----- -0.222 0.455 ----- -0.356 RESID 48 (K): -0.120 0.038 -0.398 -0.469 0.421 0.506 RESID 49 (Q): -1.078 -0.497 0.113 0.942 -1.202 0.084 RESID 50 (L): -1.766 -0.034 0.467 -0.072 -0.311 0.158 RESID 51 (E): -2.903 0.072 -1.071 0.084 -0.202 0.093 RESID 52 (D): -5.879 -0.074 -0.429 -0.642 0.309 -0.534 RESID 53 (G): 1.020 ----- 0.420 -0.023 ----- 0.852 RESID 54 (R): -1.262 -0.018 0.237 0.275 -0.257 -0.067 RESID 55 (T): -4.551 0.242 -0.263 -0.221 1.879 -0.127 RESID 56 (L): -4.783 0.325 2.064 -0.181 -0.545 0.011 RESID 57 (S): -0.071 0.225 1.597 -0.724 -0.231 0.303 RESID 58 (D): 3.253 -0.002 0.557 0.831 -0.169 0.198 RESID 59 (Y): 0.311 -0.023 -0.336 2.123 1.193 -0.002 RESID 60 (N): -0.892 -0.058 0.440 -0.322 -0.496 0.378 RESID 61 (I): -1.541 -0.336 -0.507 1.988 1.226 -0.641 RESID 62 (Q): -1.414 -0.177 0.682 0.000 0.387 -0.225 RESID 63 (K): 1.034 0.039 -1.425 0.013 0.373 0.098 RESID 64 (E): -5.388 0.020 -0.472 -0.315 -2.171 0.725 RESID 65 (S): 0.367 0.143 -2.160 0.675 0.859 -0.139 RESID 66 (T): -3.079 0.093 -0.640 -0.014 0.017 0.235 RESID 67 (L): -2.789 0.262 -0.195 -0.314 1.140 0.147 RESID 68 (H): -5.632 -0.033 -1.010 -0.584 -2.009 -0.053 RESID 69 (L): 5.224 0.323 1.418 -1.201 -1.349 1.602 RESID 70 (V): 2.175 -0.042 -0.466 0.132 -0.193 0.830 RESID 71 (L): -3.462 0.758 1.372 -1.298 -0.043 -0.450 RESID 72 (R): 0.652 -0.365 0.698 0.589 -0.427 0.515 DATA CS_STAT_INFO N RMS: 2.879 ppm Count: 68 Average Difference: 1.091 +/- 2.684 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 74 Average Difference: -0.071 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 71 Average Difference: -0.168 +/- 0.909 ppm DATA CS_STAT_INFO CA RMS: 0.788 ppm Count: 71 Average Difference: 0.001 +/- 0.793 ppm DATA CS_STAT_INFO CB RMS: 1.055 ppm Count: 67 Average Difference: -0.087 +/- 1.060 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 68 Average Difference: -0.126 +/- 0.484 ppm ############################################################################ For conformer 106: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.632 1.588 RESID 2 (Q): HA 5.249 5.249 5.162 0.087 RESID 2 (Q): C 175.920 175.920 175.261 0.659 RESID 2 (Q): CA 55.080 55.080 55.144 -0.064 RESID 2 (Q): CB 30.760 30.760 30.559 0.201 RESID 2 (Q): H 8.900 8.900 8.424 0.476 RESID 3 (I): N 115.340 115.340 118.396 -3.056 RESID 3 (I): HA 4.213 4.213 4.059 0.154 RESID 3 (I): C 172.450 172.450 173.639 -1.189 RESID 3 (I): CA 59.570 59.570 58.903 0.667 RESID 3 (I): CB 42.210 42.210 41.011 1.199 RESID 3 (I): H 8.320 8.320 7.633 0.687 RESID 4 (F): N 118.110 118.110 118.954 -0.844 RESID 4 (F): HA 5.630 5.630 5.249 0.381 RESID 4 (F): C 175.320 175.320 175.400 -0.080 RESID 4 (F): CA 55.210 55.210 55.438 -0.228 RESID 4 (F): CB 41.480 41.480 41.942 -0.462 RESID 4 (F): H 8.610 8.610 8.230 0.380 RESID 5 (V): N 121.000 121.000 121.052 -0.052 RESID 5 (V): HA 4.725 4.725 4.772 -0.047 RESID 5 (V): C 174.870 174.870 174.733 0.137 RESID 5 (V): CA 60.620 60.620 61.145 -0.526 RESID 5 (V): CB 34.230 34.230 34.547 -0.317 RESID 5 (V): H 9.300 9.300 8.973 0.327 RESID 6 (K): N 127.520 127.520 129.785 -2.265 RESID 6 (K): HA 5.367 5.367 5.070 0.297 RESID 6 (K): C 177.140 177.140 176.420 0.720 RESID 6 (K): CA 54.520 54.520 55.126 -0.606 RESID 6 (K): CB 35.050 35.050 34.791 0.259 RESID 6 (K): H 8.820 8.820 9.281 -0.461 RESID 7 (T): N 115.400 115.400 118.089 -2.689 RESID 7 (T): HA 4.970 4.970 4.871 0.099 RESID 7 (T): C 176.910 176.910 176.174 0.736 RESID 7 (T): CA 60.470 60.470 60.824 -0.354 RESID 7 (T): CB 70.630 70.630 70.393 0.237 RESID 7 (T): H 8.730 8.730 8.827 -0.097 RESID 8 (L): N 121.330 121.330 124.146 -2.816 RESID 8 (L): HA 4.310 4.310 3.905 0.405 RESID 8 (L): C 178.800 178.800 177.805 0.995 RESID 8 (L): CA 57.580 57.580 58.292 -0.712 RESID 8 (L): CB 41.970 41.970 41.909 0.061 RESID 8 (L): H 9.100 9.100 8.376 0.724 RESID 9 (T): N 105.590 105.590 109.650 -4.060 RESID 9 (T): HA 4.428 4.428 4.186 0.242 RESID 9 (T): C 175.520 175.520 175.182 0.338 RESID 9 (T): CA 61.400 61.400 63.946 -2.546 RESID 9 (T): CB 69.140 69.140 68.759 0.381 RESID 9 (T): H 7.630 7.630 7.894 -0.264 RESID 10 (G): N 108.890 108.890 108.412 0.478 RESID 10 (G): C 174.070 174.070 173.038 1.032 RESID 10 (G): CA 45.460 45.460 44.878 0.582 RESID 10 (G): H 7.810 7.810 7.651 0.159 RESID 11 (K): N 121.600 121.600 121.892 -0.292 RESID 11 (K): HA 4.361 4.361 4.717 -0.356 RESID 11 (K): C 175.940 175.940 174.755 1.185 RESID 11 (K): CA 56.280 56.280 54.692 1.588 RESID 11 (K): CB 33.200 33.200 34.681 -1.481 RESID 11 (K): H 7.280 7.280 7.768 -0.488 RESID 12 (T): N 120.440 120.440 118.430 2.010 RESID 12 (T): HA 5.046 5.046 5.089 -0.043 RESID 12 (T): C 174.320 174.320 173.539 0.781 RESID 12 (T): CA 62.390 62.390 60.688 1.702 RESID 12 (T): CB 69.910 69.910 70.766 -0.856 RESID 12 (T): H 8.650 8.650 8.314 0.336 RESID 13 (I): N 127.110 127.110 122.891 4.219 RESID 13 (I): HA 4.544 4.544 4.540 0.004 RESID 13 (I): C 175.220 175.220 174.951 0.269 RESID 13 (I): CA 59.980 59.980 59.343 0.637 RESID 13 (I): CB 40.950 40.950 41.998 -1.048 RESID 13 (I): H 9.450 9.450 8.595 0.855 RESID 14 (T): N 121.520 121.520 122.084 -0.564 RESID 14 (T): HA 4.964 4.964 5.146 -0.182 RESID 14 (T): C 173.790 173.790 173.847 -0.057 RESID 14 (T): CA 61.940 61.940 61.801 0.139 RESID 14 (T): CB 69.650 69.650 70.285 -0.635 RESID 14 (T): H 8.710 8.710 8.465 0.245 RESID 15 (L): N 124.800 124.800 126.769 -1.969 RESID 15 (L): HA 4.780 4.780 4.808 -0.028 RESID 15 (L): C 174.670 174.670 175.422 -0.752 RESID 15 (L): CA 52.830 52.830 53.515 -0.685 RESID 15 (L): CB 47.070 47.070 45.116 1.954 RESID 15 (L): H 8.710 8.710 8.390 0.320 RESID 16 (E): N 122.160 122.160 122.190 -0.030 RESID 16 (E): HA 4.917 4.917 4.616 0.301 RESID 16 (E): C 175.860 175.860 175.555 0.305 RESID 16 (E): CA 54.820 54.820 55.264 -0.444 RESID 16 (E): CB 29.450 29.450 30.018 -0.568 RESID 16 (E): H 8.140 8.140 8.610 -0.470 RESID 17 (V): N 117.210 117.210 121.100 -3.890 RESID 17 (V): HA 4.714 4.714 5.023 -0.309 RESID 17 (V): C 174.160 174.160 175.252 -1.092 RESID 17 (V): CA 58.430 58.430 58.753 -0.323 RESID 17 (V): CB 36.400 36.400 35.718 0.682 RESID 17 (V): H 8.900 8.900 8.629 0.271 RESID 18 (E): N 118.990 118.990 120.708 -1.718 RESID 18 (E): HA 5.079 5.079 4.890 0.189 RESID 18 (E): C 176.160 176.160 175.694 0.466 RESID 18 (E): CA 52.720 52.720 52.849 -0.129 RESID 18 (E): CB 30.310 30.310 32.387 -2.077 RESID 18 (E): H 8.640 8.640 8.729 -0.089 RESID 19 (P): HA 4.141 4.141 4.253 -0.112 RESID 19 (P): C 175.310 175.310 178.110 -2.800 RESID 19 (P): CA 65.470 65.470 65.316 0.154 RESID 19 (P): CB 31.950 31.950 31.832 0.118 RESID 20 (S): N 103.400 103.400 110.908 -7.508 RESID 20 (S): HA 4.370 4.370 4.237 0.133 RESID 20 (S): C 174.660 174.660 174.636 0.024 RESID 20 (S): CA 57.400 57.400 58.604 -1.204 RESID 20 (S): CB 63.370 63.370 62.754 0.616 RESID 20 (S): H 7.040 7.040 8.124 -1.084 RESID 21 (D): N 123.480 123.480 123.944 -0.464 RESID 21 (D): HA 4.695 4.695 4.677 0.018 RESID 21 (D): C 176.360 176.360 175.768 0.592 RESID 21 (D): CA 55.700 55.700 55.146 0.554 RESID 21 (D): CB 40.800 40.800 42.076 -1.276 RESID 21 (D): H 8.030 8.030 7.807 0.223 RESID 22 (T): N 108.800 108.800 111.339 -2.539 RESID 22 (T): HA 4.920 4.920 4.486 0.434 RESID 22 (T): C 176.750 176.750 175.922 0.828 RESID 22 (T): CA 59.690 59.690 61.071 -1.381 RESID 22 (T): CB 71.200 71.200 70.812 0.388 RESID 22 (T): H 7.900 7.900 8.293 -0.393 RESID 23 (I): N 121.190 121.190 122.753 -1.563 RESID 23 (I): HA 3.657 3.657 3.738 -0.081 RESID 23 (I): C 179.040 179.040 177.553 1.487 RESID 23 (I): CA 62.260 62.260 63.480 -1.220 RESID 23 (I): CB 34.350 34.350 36.681 -2.331 RESID 23 (I): H 8.560 8.560 8.833 -0.273 RESID 24 (E): N 120.830 120.830 120.961 -0.131 RESID 24 (E): HA 3.917 3.917 3.877 0.040 RESID 24 (E): C 178.640 178.640 179.017 -0.377 RESID 24 (E): CA 60.220 60.220 60.090 0.130 RESID 24 (E): CB 28.280 28.280 29.477 -1.197 RESID 24 (E): H 9.760 9.760 8.088 1.672 RESID 25 (N): N 120.570 120.570 117.906 2.664 RESID 25 (N): HA 4.525 4.525 4.481 0.044 RESID 25 (N): C 178.380 178.380 178.092 0.288 RESID 25 (N): CA 56.060 56.060 55.977 0.083 RESID 25 (N): CB 38.450 38.450 38.512 -0.062 RESID 25 (N): H 7.920 7.920 7.975 -0.055 RESID 26 (V): N 121.710 121.710 120.925 0.785 RESID 26 (V): HA 3.397 3.397 3.768 -0.371 RESID 26 (V): C 177.950 177.950 176.944 1.006 RESID 26 (V): CA 67.660 67.660 65.722 1.938 RESID 26 (V): CB 30.840 30.840 32.051 -1.211 RESID 26 (V): H 8.070 8.070 7.871 0.199 RESID 27 (K): N 118.860 118.860 120.996 -2.136 RESID 27 (K): HA 4.580 4.580 4.072 0.508 RESID 27 (K): C 180.550 180.550 178.888 1.662 RESID 27 (K): CA 59.250 59.250 59.987 -0.737 RESID 27 (K): CB 33.730 33.730 32.235 1.495 RESID 27 (K): H 8.560 8.560 8.215 0.345 RESID 28 (A): N 123.440 123.440 120.660 2.780 RESID 28 (A): HA 4.160 4.160 3.982 0.178 RESID 28 (A): C 180.300 180.300 179.233 1.067 RESID 28 (A): CA 55.370 55.370 55.136 0.234 RESID 28 (A): CB 17.710 17.710 18.335 -0.625 RESID 28 (A): H 8.060 8.060 7.832 0.228 RESID 29 (K): N 119.940 119.940 119.280 0.660 RESID 29 (K): HA 4.207 4.207 4.020 0.187 RESID 29 (K): C 180.320 180.320 178.968 1.352 RESID 29 (K): CA 59.650 59.650 59.503 0.147 RESID 29 (K): CB 33.290 33.290 32.304 0.986 RESID 29 (K): H 7.850 7.850 7.620 0.230 RESID 30 (I): N 121.080 121.080 120.175 0.905 RESID 30 (I): HA 3.507 3.507 3.620 -0.113 RESID 30 (I): C 178.310 178.310 177.515 0.795 RESID 30 (I): CA 66.150 66.150 65.476 0.674 RESID 30 (I): CB 36.800 36.800 37.293 -0.493 RESID 30 (I): H 8.280 8.280 7.840 0.440 RESID 31 (Q): N 123.490 123.490 119.532 3.958 RESID 31 (Q): HA 3.829 3.829 3.967 -0.138 RESID 31 (Q): C 178.890 178.890 177.791 1.099 RESID 31 (Q): CA 60.000 60.000 59.077 0.923 RESID 31 (Q): CB 27.720 27.720 28.419 -0.699 RESID 31 (Q): H 8.580 8.580 8.087 0.493 RESID 32 (D): N 119.360 119.360 120.220 -0.860 RESID 32 (D): HA 4.354 4.354 4.387 -0.033 RESID 32 (D): C 177.250 177.250 178.099 -0.849 RESID 32 (D): CA 57.190 57.190 56.825 0.364 RESID 32 (D): CB 40.580 40.580 40.951 -0.371 RESID 32 (D): H 8.010 8.010 7.929 0.081 RESID 33 (K): N 115.130 115.130 119.392 -4.262 RESID 33 (K): HA 4.337 4.337 4.159 0.178 RESID 33 (K): C 177.870 177.870 178.853 -0.983 RESID 33 (K): CA 58.050 58.050 58.199 -0.149 RESID 33 (K): CB 34.170 34.170 33.124 1.046 RESID 33 (K): H 7.430 7.430 7.736 -0.306 RESID 34 (E): N 113.870 113.870 115.461 -1.591 RESID 34 (E): HA 4.625 4.625 4.444 0.181 RESID 34 (E): C 177.840 177.840 176.984 0.856 RESID 34 (E): CA 55.170 55.170 56.338 -1.168 RESID 34 (E): CB 32.660 32.660 31.242 1.418 RESID 34 (E): H 8.740 8.740 8.149 0.591 RESID 35 (G): N 108.650 108.650 107.839 0.811 RESID 35 (G): C 173.960 173.960 174.475 -0.515 RESID 35 (G): CA 46.080 46.080 45.489 0.591 RESID 35 (G): H 8.530 8.530 7.814 0.716 RESID 36 (I): N 119.880 119.880 122.182 -2.302 RESID 36 (I): HA 4.445 4.445 4.229 0.216 RESID 36 (I): C 173.590 173.590 174.064 -0.474 RESID 36 (I): CA 57.750 57.750 58.453 -0.702 RESID 36 (I): CB 40.580 40.580 37.823 2.757 RESID 36 (I): H 6.150 6.150 7.698 -1.548 RESID 37 (P): HA 4.634 4.634 4.439 0.195 RESID 37 (P): C 176.940 176.940 176.104 0.836 RESID 37 (P): CA 61.660 61.660 62.387 -0.727 RESID 37 (P): CB 31.850 31.850 31.737 0.113 RESID 38 (P): HA 4.117 4.117 4.292 -0.175 RESID 38 (P): C 178.320 178.320 178.187 0.133 RESID 38 (P): CA 66.260 66.260 64.957 1.303 RESID 38 (P): CB 32.890 32.890 32.022 0.868 RESID 39 (D): N 113.380 113.380 119.535 -6.155 RESID 39 (D): HA 4.430 4.430 4.271 0.159 RESID 39 (D): C 177.090 177.090 177.972 -0.882 RESID 39 (D): CA 55.640 55.640 57.395 -1.755 RESID 39 (D): CB 39.540 39.540 40.025 -0.485 RESID 39 (D): H 8.550 8.550 8.713 -0.163 RESID 40 (Q): N 116.780 116.780 117.535 -0.755 RESID 40 (Q): HA 4.464 4.464 4.014 0.450 RESID 40 (Q): C 175.380 175.380 176.258 -0.878 RESID 40 (Q): CA 55.640 55.640 57.977 -2.337 RESID 40 (Q): CB 30.140 30.140 29.055 1.085 RESID 40 (Q): H 7.820 7.820 7.895 -0.075 RESID 41 (Q): N 117.720 117.720 116.923 0.797 RESID 41 (Q): HA 4.244 4.244 4.566 -0.322 RESID 41 (Q): C 176.300 176.300 175.087 1.213 RESID 41 (Q): CA 56.470 56.470 55.366 1.104 RESID 41 (Q): CB 31.650 31.650 30.337 1.313 RESID 41 (Q): H 7.480 7.480 7.448 0.032 RESID 42 (R): N 122.680 122.680 123.778 -1.098 RESID 42 (R): HA 4.500 4.500 4.692 -0.192 RESID 42 (R): C 174.050 174.050 174.498 -0.448 RESID 42 (R): CA 55.050 55.050 53.755 1.296 RESID 42 (R): CB 31.750 31.750 31.786 -0.036 RESID 42 (R): H 8.530 8.530 7.968 0.562 RESID 43 (L): N 124.040 124.040 127.926 -3.886 RESID 43 (L): C 175.290 175.290 176.381 -1.091 RESID 43 (L): CA 52.980 52.980 55.156 -2.176 RESID 43 (L): CB 45.790 45.790 42.684 3.106 RESID 43 (L): H 8.820 8.820 8.816 0.004 RESID 44 (I): N 121.920 121.920 121.801 0.119 RESID 44 (I): HA 4.992 4.992 5.264 -0.272 RESID 44 (I): C 176.060 176.060 174.790 1.270 RESID 44 (I): CA 58.980 58.980 59.901 -0.921 RESID 44 (I): CB 41.420 41.420 41.364 0.056 RESID 44 (I): H 9.030 9.030 8.673 0.357 RESID 45 (F): N 125.390 125.390 127.287 -1.897 RESID 45 (F): HA 5.045 5.045 4.808 0.237 RESID 45 (F): C 174.470 174.470 174.115 0.355 RESID 45 (F): CA 57.020 57.020 56.652 0.368 RESID 45 (F): CB 43.760 43.760 42.962 0.798 RESID 45 (F): H 8.830 8.830 8.280 0.550 RESID 46 (A): N 132.200 132.200 129.517 2.683 RESID 46 (A): HA 3.690 3.690 3.663 0.027 RESID 46 (A): C 177.290 177.290 177.346 -0.056 RESID 46 (A): CA 52.540 52.540 53.013 -0.472 RESID 46 (A): CB 16.570 16.570 16.567 0.003 RESID 46 (A): H 8.810 8.810 8.811 -0.001 RESID 47 (G): N 102.340 102.340 103.603 -1.263 RESID 47 (G): C 173.810 173.810 174.484 -0.674 RESID 47 (G): CA 45.350 45.350 45.485 -0.135 RESID 47 (G): H 8.130 8.130 8.536 -0.406 RESID 48 (K): N 121.570 121.570 121.588 -0.018 RESID 48 (K): HA 4.622 4.622 4.535 0.087 RESID 48 (K): C 174.700 174.700 175.710 -1.010 RESID 48 (K): CA 54.550 54.550 54.819 -0.270 RESID 48 (K): CB 34.530 34.530 33.910 0.620 RESID 48 (K): H 7.980 7.980 7.541 0.439 RESID 49 (Q): N 122.410 122.410 123.500 -1.090 RESID 49 (Q): HA 4.560 4.560 4.247 0.313 RESID 49 (Q): C 175.670 175.670 175.752 -0.082 RESID 49 (Q): CA 55.740 55.740 56.681 -0.941 RESID 49 (Q): CB 29.000 29.000 29.198 -0.198 RESID 49 (Q): H 8.600 8.600 8.630 -0.030 RESID 50 (L): N 125.520 125.520 129.310 -3.790 RESID 50 (L): HA 4.090 4.090 3.987 0.103 RESID 50 (L): C 176.660 176.660 175.615 1.045 RESID 50 (L): CA 54.240 54.240 53.923 0.317 RESID 50 (L): CB 41.570 41.570 41.292 0.278 RESID 50 (L): H 8.530 8.530 8.555 -0.025 RESID 51 (E): N 122.940 122.940 123.470 -0.530 RESID 51 (E): HA 4.488 4.488 4.561 -0.073 RESID 51 (E): C 175.870 175.870 177.097 -1.227 RESID 51 (E): CA 55.960 55.960 54.865 1.095 RESID 51 (E): CB 31.570 31.570 32.203 -0.633 RESID 51 (E): H 8.400 8.400 7.933 0.467 RESID 52 (D): N 120.030 120.030 120.730 -0.700 RESID 52 (D): HA 4.359 4.359 4.610 -0.251 RESID 52 (D): C 177.330 177.330 178.375 -1.045 RESID 52 (D): CA 56.960 56.960 56.928 0.032 RESID 52 (D): CB 40.850 40.850 40.722 0.128 RESID 52 (D): H 8.160 8.160 8.814 -0.654 RESID 53 (G): N 106.660 106.660 107.314 -0.654 RESID 53 (G): C 174.870 174.870 174.149 0.721 RESID 53 (G): CA 45.170 45.170 45.428 -0.258 RESID 53 (G): H 9.390 9.390 8.640 0.750 RESID 54 (R): N 119.050 119.050 120.643 -1.593 RESID 54 (R): HA 4.695 4.695 4.527 0.168 RESID 54 (R): C 175.350 175.350 176.521 -1.171 RESID 54 (R): CA 54.390 54.390 54.707 -0.317 RESID 54 (R): CB 32.650 32.650 31.273 1.377 RESID 54 (R): H 7.460 7.460 7.480 -0.020 RESID 55 (T): N 108.400 108.400 115.347 -6.947 RESID 55 (T): HA 5.240 5.240 4.506 0.734 RESID 55 (T): C 176.560 176.560 176.106 0.454 RESID 55 (T): CA 59.690 59.690 61.647 -1.957 RESID 55 (T): CB 72.260 72.260 70.489 1.771 RESID 55 (T): H 8.730 8.730 7.996 0.734 RESID 56 (L): N 117.920 117.920 121.676 -3.756 RESID 56 (L): HA 4.060 4.060 3.841 0.219 RESID 56 (L): C 180.810 180.810 179.061 1.749 RESID 56 (L): CA 58.710 58.710 58.571 0.139 RESID 56 (L): CB 40.370 40.370 40.881 -0.511 RESID 56 (L): H 8.140 8.140 8.254 -0.114 RESID 57 (S): N 113.330 113.330 113.612 -0.282 RESID 57 (S): HA 4.370 4.370 4.244 0.126 RESID 57 (S): C 178.310 178.310 176.954 1.356 RESID 57 (S): CA 61.080 61.080 61.829 -0.749 RESID 57 (S): CB 62.530 62.530 62.817 -0.287 RESID 57 (S): H 8.470 8.470 7.828 0.642 RESID 58 (D): N 124.190 124.190 123.349 0.841 RESID 58 (D): HA 4.296 4.296 4.288 0.008 RESID 58 (D): C 177.400 177.400 178.221 -0.821 RESID 58 (D): CA 57.180 57.180 57.207 -0.027 RESID 58 (D): CB 40.100 40.100 40.665 -0.565 RESID 58 (D): H 7.930 7.930 7.884 0.046 RESID 59 (Y): N 115.510 115.510 116.045 -0.535 RESID 59 (Y): HA 4.670 4.670 4.530 0.140 RESID 59 (Y): C 174.700 174.700 174.729 -0.029 RESID 59 (Y): CA 58.250 58.250 56.980 1.270 RESID 59 (Y): CB 40.070 40.070 38.091 1.979 RESID 59 (Y): H 7.250 7.250 7.603 -0.353 RESID 60 (N): N 115.900 115.900 117.169 -1.269 RESID 60 (N): HA 4.355 4.355 4.337 0.018 RESID 60 (N): C 174.340 174.340 174.675 -0.335 RESID 60 (N): CA 54.120 54.120 54.139 -0.019 RESID 60 (N): CB 37.410 37.410 37.171 0.239 RESID 60 (N): H 8.150 8.150 7.539 0.611 RESID 61 (I): N 118.600 118.600 118.977 -0.377 RESID 61 (I): HA 3.393 3.393 3.425 -0.032 RESID 61 (I): C 174.610 174.610 175.133 -0.523 RESID 61 (I): CA 62.420 62.420 61.691 0.729 RESID 61 (I): CB 36.740 36.740 38.960 -2.220 RESID 61 (I): H 7.250 7.250 8.267 -1.017 RESID 62 (Q): N 124.740 124.740 121.767 2.973 RESID 62 (Q): HA 4.506 4.506 4.625 -0.119 RESID 62 (Q): C 175.970 175.970 174.641 1.329 RESID 62 (Q): CA 53.660 53.660 54.272 -0.612 RESID 62 (Q): CB 31.650 31.650 33.560 -1.910 RESID 62 (Q): H 7.610 7.610 8.015 -0.405 RESID 63 (K): N 120.300 120.300 124.983 -4.683 RESID 63 (K): HA 4.001 4.001 3.977 0.024 RESID 63 (K): C 175.810 175.810 176.909 -1.099 RESID 63 (K): CA 57.790 57.790 57.825 -0.035 RESID 63 (K): CB 32.650 32.650 32.124 0.526 RESID 63 (K): H 8.490 8.490 8.856 -0.366 RESID 64 (E): N 113.950 113.950 121.714 -7.764 RESID 64 (E): HA 3.465 3.465 3.279 0.186 RESID 64 (E): C 175.250 175.250 175.734 -0.484 RESID 64 (E): CA 57.890 57.890 57.739 0.151 RESID 64 (E): CB 25.900 25.900 28.900 -3.000 RESID 64 (E): H 9.280 9.280 8.934 0.346 RESID 65 (S): N 114.730 114.730 115.725 -0.995 RESID 65 (S): HA 4.640 4.640 4.476 0.164 RESID 65 (S): C 172.160 172.160 174.604 -2.444 RESID 65 (S): CA 60.890 60.890 58.990 1.899 RESID 65 (S): CB 64.910 64.910 63.385 1.525 RESID 65 (S): H 7.670 7.670 7.749 -0.079 RESID 66 (T): N 117.110 117.110 120.236 -3.126 RESID 66 (T): HA 5.270 5.270 4.408 0.862 RESID 66 (T): C 173.950 173.950 174.444 -0.494 RESID 66 (T): CA 62.340 62.340 63.853 -1.513 RESID 66 (T): CB 70.080 70.080 69.506 0.574 RESID 66 (T): H 8.730 8.730 8.181 0.549 RESID 67 (L): N 127.110 127.110 128.347 -1.237 RESID 67 (L): HA 5.060 5.060 4.429 0.631 RESID 67 (L): C 175.770 175.770 176.134 -0.364 RESID 67 (L): CA 53.900 53.900 53.950 -0.050 RESID 67 (L): CB 44.260 44.260 43.678 0.582 RESID 67 (L): H 9.410 9.410 9.053 0.357 RESID 68 (H): N 118.380 118.380 118.323 0.057 RESID 68 (H): HA 5.240 5.240 5.546 -0.306 RESID 68 (H): C 173.150 173.150 174.543 -1.393 RESID 68 (H): CA 55.000 55.000 54.398 0.602 RESID 68 (H): CB 30.530 30.530 31.904 -1.374 RESID 68 (H): H 9.230 9.230 8.068 1.162 RESID 69 (L): N 124.460 124.460 124.037 0.423 RESID 69 (L): HA 5.190 5.190 5.152 0.038 RESID 69 (L): C 175.270 175.270 174.375 0.895 RESID 69 (L): CA 53.890 53.890 53.446 0.444 RESID 69 (L): CB 44.380 44.380 45.778 -1.398 RESID 69 (L): H 8.340 8.340 8.961 -0.621 RESID 70 (V): N 126.940 126.940 123.308 3.632 RESID 70 (V): HA 4.350 4.350 4.550 -0.200 RESID 70 (V): C 174.000 174.000 173.260 0.740 RESID 70 (V): CA 60.800 60.800 60.665 0.135 RESID 70 (V): CB 34.910 34.910 35.753 -0.843 RESID 70 (V): H 9.200 9.200 8.180 1.020 RESID 71 (L): N 123.130 123.130 126.972 -3.842 RESID 71 (L): HA 5.060 5.060 5.193 -0.133 RESID 71 (L): C 177.830 177.830 177.049 0.781 RESID 71 (L): CA 53.940 53.940 53.057 0.883 RESID 71 (L): CB 42.850 42.850 43.754 -0.904 RESID 71 (L): H 8.120 8.120 8.446 -0.326 RESID 72 (R): N 123.490 123.490 125.418 -1.928 RESID 72 (R): HA 4.301 4.301 4.498 -0.197 RESID 72 (R): C 175.350 175.350 175.584 -0.234 RESID 72 (R): CA 55.610 55.610 55.617 -0.007 RESID 72 (R): CB 31.350 31.350 31.429 -0.079 RESID 72 (R): H 8.580 8.580 8.070 0.510 N HA C CA CB H RESID 3 (I): -3.056 0.154 -1.189 0.667 1.199 0.687 RESID 4 (F): -0.844 0.381 -0.080 -0.228 -0.462 0.380 RESID 5 (V): -0.052 -0.047 0.137 -0.526 -0.317 0.327 RESID 6 (K): -2.265 0.297 0.720 -0.606 0.259 -0.461 RESID 7 (T): -2.689 0.099 0.736 -0.354 0.237 -0.097 RESID 8 (L): -2.816 0.405 0.995 -0.712 0.061 0.724 RESID 9 (T): -4.060 0.242 0.338 -2.546 0.381 -0.264 RESID 10 (G): 0.478 ----- 1.032 0.582 ----- 0.159 RESID 11 (K): -0.292 -0.356 1.185 1.588 -1.481 -0.488 RESID 12 (T): 2.010 -0.043 0.781 1.702 -0.856 0.336 RESID 13 (I): 4.219 0.004 0.269 0.637 -1.048 0.855 RESID 14 (T): -0.564 -0.182 -0.057 0.139 -0.635 0.245 RESID 15 (L): -1.969 -0.028 -0.752 -0.685 1.954 0.320 RESID 16 (E): -0.030 0.301 0.305 -0.444 -0.568 -0.470 RESID 17 (V): -3.890 -0.309 -1.092 -0.323 0.682 0.271 RESID 18 (E): -1.718 0.189 0.466 -0.129 -2.077 -0.089 RESID 19 (P): ----- -0.112 -2.800 0.154 0.118 ----- RESID 20 (S): -7.508 0.133 0.024 -1.204 0.616 -1.084 RESID 21 (D): -0.464 0.018 0.592 0.554 -1.276 0.223 RESID 22 (T): -2.539 0.434 0.828 -1.381 0.388 -0.393 RESID 23 (I): -1.563 -0.081 1.487 -1.220 -2.331 -0.273 RESID 24 (E): -0.131 0.040 -0.377 0.130 -1.197 1.672 RESID 25 (N): 2.664 0.044 0.288 0.083 -0.062 -0.055 RESID 26 (V): 0.785 -0.371 1.006 1.938 -1.211 0.199 RESID 27 (K): -2.136 0.508 1.662 -0.737 1.495 0.345 RESID 28 (A): 2.780 0.178 1.067 0.234 -0.625 0.228 RESID 29 (K): 0.660 0.187 1.352 0.147 0.986 0.230 RESID 30 (I): 0.905 -0.113 0.795 0.674 -0.493 0.440 RESID 31 (Q): 3.958 -0.138 1.099 0.923 -0.699 0.493 RESID 32 (D): -0.860 -0.033 -0.849 0.364 -0.371 0.081 RESID 33 (K): -4.262 0.178 -0.983 -0.149 1.046 -0.306 RESID 34 (E): -1.591 0.181 0.856 -1.168 1.418 0.591 RESID 35 (G): 0.811 ----- -0.515 0.591 ----- 0.716 RESID 36 (I): -2.302 0.216 -0.474 -0.702 2.757 -1.548 RESID 37 (P): ----- 0.195 0.836 -0.727 0.113 ----- RESID 38 (P): ----- -0.175 0.133 1.303 0.868 ----- RESID 39 (D): -6.155 0.159 -0.882 -1.755 -0.485 -0.163 RESID 40 (Q): -0.755 0.450 -0.878 -2.337 1.085 -0.075 RESID 41 (Q): 0.797 -0.322 1.213 1.104 1.313 0.032 RESID 42 (R): -1.098 -0.192 -0.448 1.296 -0.036 0.562 RESID 43 (L): -3.886 ----- -1.091 -2.176 3.106 0.004 RESID 44 (I): 0.119 -0.272 1.270 -0.921 0.056 0.357 RESID 45 (F): -1.897 0.237 0.355 0.368 0.798 0.550 RESID 46 (A): 2.683 0.027 -0.056 -0.472 0.003 -0.001 RESID 47 (G): -1.263 ----- -0.674 -0.135 ----- -0.406 RESID 48 (K): -0.018 0.087 -1.010 -0.270 0.620 0.439 RESID 49 (Q): -1.090 0.313 -0.082 -0.941 -0.198 -0.030 RESID 50 (L): -3.790 0.103 1.045 0.317 0.278 -0.025 RESID 51 (E): -0.530 -0.073 -1.227 1.095 -0.633 0.467 RESID 52 (D): -0.700 -0.251 -1.045 0.032 0.128 -0.654 RESID 53 (G): -0.654 ----- 0.721 -0.258 ----- 0.750 RESID 54 (R): -1.593 0.168 -1.171 -0.317 1.377 -0.020 RESID 55 (T): -6.947 0.734 0.454 -1.957 1.771 0.734 RESID 56 (L): -3.756 0.219 1.749 0.139 -0.511 -0.114 RESID 57 (S): -0.282 0.126 1.356 -0.749 -0.287 0.642 RESID 58 (D): 0.841 0.008 -0.821 -0.027 -0.565 0.046 RESID 59 (Y): -0.535 0.140 -0.029 1.270 1.979 -0.353 RESID 60 (N): -1.269 0.018 -0.335 -0.019 0.239 0.611 RESID 61 (I): -0.377 -0.032 -0.523 0.729 -2.220 -1.017 RESID 62 (Q): 2.973 -0.119 1.329 -0.612 -1.910 -0.405 RESID 63 (K): -4.683 0.024 -1.099 -0.035 0.526 -0.366 RESID 64 (E): -7.764 0.186 -0.484 0.151 -3.000 0.346 RESID 65 (S): -0.995 0.164 -2.444 1.899 1.525 -0.079 RESID 66 (T): -3.126 0.862 -0.494 -1.513 0.574 0.549 RESID 67 (L): -1.237 0.631 -0.364 -0.050 0.582 0.357 RESID 68 (H): 0.057 -0.306 -1.393 0.602 -1.374 1.162 RESID 69 (L): 0.423 0.038 0.895 0.444 -1.398 -0.621 RESID 70 (V): 3.632 -0.200 0.740 0.135 -0.843 1.020 RESID 71 (L): -3.842 -0.133 0.781 0.883 -0.904 -0.326 RESID 72 (R): -1.928 -0.197 -0.234 -0.007 -0.079 0.510 DATA CS_STAT_INFO N RMS: 2.741 ppm Count: 68 Average Difference: 1.109 +/- 2.526 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 74 Average Difference: -0.100 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 71 Average Difference: -0.079 +/- 0.965 ppm DATA CS_STAT_INFO CA RMS: 0.955 ppm Count: 71 Average Difference: 0.079 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 1.172 ppm Count: 67 Average Difference: -0.009 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 68 Average Difference: -0.132 +/- 0.537 ppm ############################################################################ For conformer 107: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.463 2.757 RESID 2 (Q): HA 5.249 5.249 5.356 -0.107 RESID 2 (Q): C 175.920 175.920 175.389 0.531 RESID 2 (Q): CA 55.080 55.080 54.304 0.776 RESID 2 (Q): CB 30.760 30.760 30.703 0.057 RESID 2 (Q): H 8.900 8.900 8.402 0.498 RESID 3 (I): N 115.340 115.340 117.581 -2.241 RESID 3 (I): HA 4.213 4.213 4.371 -0.158 RESID 3 (I): C 172.450 172.450 173.615 -1.165 RESID 3 (I): CA 59.570 59.570 59.362 0.208 RESID 3 (I): CB 42.210 42.210 41.266 0.944 RESID 3 (I): H 8.320 8.320 7.928 0.392 RESID 4 (F): N 118.110 118.110 120.372 -2.262 RESID 4 (F): HA 5.630 5.630 5.310 0.320 RESID 4 (F): C 175.320 175.320 175.945 -0.625 RESID 4 (F): CA 55.210 55.210 55.964 -0.754 RESID 4 (F): CB 41.480 41.480 40.837 0.644 RESID 4 (F): H 8.610 8.610 8.762 -0.152 RESID 5 (V): N 121.000 121.000 120.586 0.414 RESID 5 (V): HA 4.725 4.725 4.881 -0.156 RESID 5 (V): C 174.870 174.870 174.774 0.096 RESID 5 (V): CA 60.620 60.620 61.470 -0.850 RESID 5 (V): CB 34.230 34.230 33.684 0.546 RESID 5 (V): H 9.300 9.300 8.415 0.885 RESID 6 (K): N 127.520 127.520 128.870 -1.350 RESID 6 (K): HA 5.367 5.367 5.289 0.078 RESID 6 (K): C 177.140 177.140 176.591 0.549 RESID 6 (K): CA 54.520 54.520 54.679 -0.159 RESID 6 (K): CB 35.050 35.050 35.556 -0.506 RESID 6 (K): H 8.820 8.820 8.795 0.025 RESID 7 (T): N 115.400 115.400 117.947 -2.547 RESID 7 (T): HA 4.970 4.970 4.711 0.259 RESID 7 (T): C 176.910 176.910 176.195 0.715 RESID 7 (T): CA 60.470 60.470 60.949 -0.479 RESID 7 (T): CB 70.630 70.630 70.538 0.092 RESID 7 (T): H 8.730 8.730 8.887 -0.157 RESID 8 (L): N 121.330 121.330 122.438 -1.108 RESID 8 (L): HA 4.310 4.310 4.298 0.012 RESID 8 (L): C 178.800 178.800 177.742 1.058 RESID 8 (L): CA 57.580 57.580 57.447 0.134 RESID 8 (L): CB 41.970 41.970 42.117 -0.146 RESID 8 (L): H 9.100 9.100 8.398 0.702 RESID 9 (T): N 105.590 105.590 107.084 -1.494 RESID 9 (T): HA 4.428 4.428 4.236 0.192 RESID 9 (T): C 175.520 175.520 175.587 -0.067 RESID 9 (T): CA 61.400 61.400 62.545 -1.145 RESID 9 (T): CB 69.140 69.140 69.162 -0.022 RESID 9 (T): H 7.630 7.630 7.706 -0.076 RESID 10 (G): N 108.890 108.890 111.617 -2.727 RESID 10 (G): C 174.070 174.070 174.211 -0.141 RESID 10 (G): CA 45.460 45.460 44.803 0.657 RESID 10 (G): H 7.810 7.810 7.854 -0.044 RESID 11 (K): N 121.600 121.600 122.460 -0.860 RESID 11 (K): HA 4.361 4.361 4.339 0.022 RESID 11 (K): C 175.940 175.940 175.567 0.373 RESID 11 (K): CA 56.280 56.280 56.887 -0.607 RESID 11 (K): CB 33.200 33.200 33.255 -0.055 RESID 11 (K): H 7.280 7.280 7.775 -0.495 RESID 12 (T): N 120.440 120.440 113.815 6.625 RESID 12 (T): HA 5.046 5.046 5.573 -0.527 RESID 12 (T): C 174.320 174.320 173.898 0.422 RESID 12 (T): CA 62.390 62.390 61.286 1.104 RESID 12 (T): CB 69.910 69.910 72.197 -2.287 RESID 12 (T): H 8.650 8.650 8.199 0.451 RESID 13 (I): N 127.110 127.110 122.932 4.178 RESID 13 (I): HA 4.544 4.544 4.430 0.114 RESID 13 (I): C 175.220 175.220 174.199 1.021 RESID 13 (I): CA 59.980 59.980 61.251 -1.271 RESID 13 (I): CB 40.950 40.950 42.604 -1.654 RESID 13 (I): H 9.450 9.450 8.592 0.858 RESID 14 (T): N 121.520 121.520 122.941 -1.421 RESID 14 (T): HA 4.964 4.964 4.700 0.264 RESID 14 (T): C 173.790 173.790 173.454 0.336 RESID 14 (T): CA 61.940 61.940 62.339 -0.399 RESID 14 (T): CB 69.650 69.650 69.572 0.078 RESID 14 (T): H 8.710 8.710 8.675 0.035 RESID 15 (L): N 124.800 124.800 127.140 -2.340 RESID 15 (L): HA 4.780 4.780 4.790 -0.010 RESID 15 (L): C 174.670 174.670 175.324 -0.654 RESID 15 (L): CA 52.830 52.830 53.817 -0.987 RESID 15 (L): CB 47.070 47.070 45.283 1.786 RESID 15 (L): H 8.710 8.710 7.885 0.825 RESID 16 (E): N 122.160 122.160 124.278 -2.118 RESID 16 (E): HA 4.917 4.917 4.531 0.386 RESID 16 (E): C 175.860 175.860 175.908 -0.048 RESID 16 (E): CA 54.820 54.820 55.180 -0.360 RESID 16 (E): CB 29.450 29.450 29.472 -0.022 RESID 16 (E): H 8.140 8.140 8.619 -0.479 RESID 17 (V): N 117.210 117.210 121.149 -3.939 RESID 17 (V): HA 4.714 4.714 4.810 -0.096 RESID 17 (V): C 174.160 174.160 174.809 -0.649 RESID 17 (V): CA 58.430 58.430 58.368 0.062 RESID 17 (V): CB 36.400 36.400 35.178 1.222 RESID 17 (V): H 8.900 8.900 8.349 0.551 RESID 18 (E): N 118.990 118.990 119.263 -0.273 RESID 18 (E): HA 5.079 5.079 4.789 0.290 RESID 18 (E): C 176.160 176.160 175.342 0.818 RESID 18 (E): CA 52.720 52.720 53.099 -0.379 RESID 18 (E): CB 30.310 30.310 31.505 -1.195 RESID 18 (E): H 8.640 8.640 7.990 0.650 RESID 19 (P): HA 4.141 4.141 4.189 -0.048 RESID 19 (P): C 175.310 175.310 177.598 -2.288 RESID 19 (P): CA 65.470 65.470 65.563 -0.093 RESID 19 (P): CB 31.950 31.950 31.829 0.121 RESID 20 (S): N 103.400 103.400 110.841 -7.441 RESID 20 (S): HA 4.370 4.370 4.374 -0.004 RESID 20 (S): C 174.660 174.660 174.593 0.067 RESID 20 (S): CA 57.400 57.400 59.127 -1.727 RESID 20 (S): CB 63.370 63.370 62.668 0.702 RESID 20 (S): H 7.040 7.040 8.365 -1.325 RESID 21 (D): N 123.480 123.480 123.316 0.164 RESID 21 (D): HA 4.695 4.695 4.660 0.035 RESID 21 (D): C 176.360 176.360 175.643 0.717 RESID 21 (D): CA 55.700 55.700 55.445 0.255 RESID 21 (D): CB 40.800 40.800 41.772 -0.972 RESID 21 (D): H 8.030 8.030 7.921 0.109 RESID 22 (T): N 108.800 108.800 112.785 -3.985 RESID 22 (T): HA 4.920 4.920 4.790 0.130 RESID 22 (T): C 176.750 176.750 175.843 0.907 RESID 22 (T): CA 59.690 59.690 60.871 -1.181 RESID 22 (T): CB 71.200 71.200 70.895 0.305 RESID 22 (T): H 7.900 7.900 8.200 -0.300 RESID 23 (I): N 121.190 121.190 122.083 -0.893 RESID 23 (I): HA 3.657 3.657 3.834 -0.177 RESID 23 (I): C 179.040 179.040 177.744 1.296 RESID 23 (I): CA 62.260 62.260 62.284 -0.024 RESID 23 (I): CB 34.350 34.350 36.501 -2.151 RESID 23 (I): H 8.560 8.560 8.964 -0.404 RESID 24 (E): N 120.830 120.830 119.438 1.392 RESID 24 (E): HA 3.917 3.917 3.987 -0.070 RESID 24 (E): C 178.640 178.640 178.532 0.108 RESID 24 (E): CA 60.220 60.220 59.093 1.127 RESID 24 (E): CB 28.280 28.280 29.559 -1.279 RESID 24 (E): H 9.760 9.760 7.979 1.781 RESID 25 (N): N 120.570 120.570 118.418 2.152 RESID 25 (N): HA 4.525 4.525 4.470 0.055 RESID 25 (N): C 178.380 178.380 177.904 0.476 RESID 25 (N): CA 56.060 56.060 56.218 -0.158 RESID 25 (N): CB 38.450 38.450 38.433 0.017 RESID 25 (N): H 7.920 7.920 7.501 0.419 RESID 26 (V): N 121.710 121.710 119.041 2.669 RESID 26 (V): HA 3.397 3.397 3.532 -0.135 RESID 26 (V): C 177.950 177.950 178.033 -0.083 RESID 26 (V): CA 67.660 67.660 66.667 0.993 RESID 26 (V): CB 30.840 30.840 31.202 -0.362 RESID 26 (V): H 8.070 8.070 7.971 0.099 RESID 27 (K): N 118.860 118.860 119.690 -0.830 RESID 27 (K): HA 4.580 4.580 4.071 0.509 RESID 27 (K): C 180.550 180.550 178.922 1.628 RESID 27 (K): CA 59.250 59.250 59.484 -0.234 RESID 27 (K): CB 33.730 33.730 31.947 1.784 RESID 27 (K): H 8.560 8.560 7.533 1.027 RESID 28 (A): N 123.440 123.440 120.762 2.678 RESID 28 (A): HA 4.160 4.160 4.095 0.065 RESID 28 (A): C 180.300 180.300 179.078 1.222 RESID 28 (A): CA 55.370 55.370 54.936 0.434 RESID 28 (A): CB 17.710 17.710 18.354 -0.644 RESID 28 (A): H 8.060 8.060 7.798 0.262 RESID 29 (K): N 119.940 119.940 119.947 -0.007 RESID 29 (K): HA 4.207 4.207 4.017 0.190 RESID 29 (K): C 180.320 180.320 179.212 1.108 RESID 29 (K): CA 59.650 59.650 59.153 0.498 RESID 29 (K): CB 33.290 33.290 32.309 0.981 RESID 29 (K): H 7.850 7.850 7.505 0.345 RESID 30 (I): N 121.080 121.080 120.182 0.898 RESID 30 (I): HA 3.507 3.507 3.548 -0.041 RESID 30 (I): C 178.310 178.310 177.583 0.727 RESID 30 (I): CA 66.150 66.150 65.323 0.827 RESID 30 (I): CB 36.800 36.800 37.720 -0.920 RESID 30 (I): H 8.280 8.280 8.527 -0.247 RESID 31 (Q): N 123.490 123.490 118.796 4.694 RESID 31 (Q): HA 3.829 3.829 4.012 -0.183 RESID 31 (Q): C 178.890 178.890 178.409 0.481 RESID 31 (Q): CA 60.000 60.000 59.153 0.847 RESID 31 (Q): CB 27.720 27.720 28.425 -0.706 RESID 31 (Q): H 8.580 8.580 7.979 0.601 RESID 32 (D): N 119.360 119.360 119.256 0.104 RESID 32 (D): HA 4.354 4.354 4.469 -0.115 RESID 32 (D): C 177.250 177.250 177.477 -0.227 RESID 32 (D): CA 57.190 57.190 56.472 0.718 RESID 32 (D): CB 40.580 40.580 40.738 -0.158 RESID 32 (D): H 8.010 8.010 7.985 0.025 RESID 33 (K): N 115.130 115.130 117.182 -2.052 RESID 33 (K): HA 4.337 4.337 4.459 -0.122 RESID 33 (K): C 177.870 177.870 177.743 0.127 RESID 33 (K): CA 58.050 58.050 57.552 0.498 RESID 33 (K): CB 34.170 34.170 34.457 -0.287 RESID 33 (K): H 7.430 7.430 7.543 -0.113 RESID 34 (E): N 113.870 113.870 116.033 -2.163 RESID 34 (E): HA 4.625 4.625 4.522 0.103 RESID 34 (E): C 177.840 177.840 176.792 1.048 RESID 34 (E): CA 55.170 55.170 55.642 -0.472 RESID 34 (E): CB 32.660 32.660 31.369 1.291 RESID 34 (E): H 8.740 8.740 7.970 0.770 RESID 35 (G): N 108.650 108.650 109.677 -1.027 RESID 35 (G): C 173.960 173.960 174.373 -0.413 RESID 35 (G): CA 46.080 46.080 45.957 0.123 RESID 35 (G): H 8.530 8.530 8.042 0.488 RESID 36 (I): N 119.880 119.880 120.938 -1.058 RESID 36 (I): HA 4.445 4.445 4.402 0.043 RESID 36 (I): C 173.590 173.590 174.780 -1.190 RESID 36 (I): CA 57.750 57.750 56.663 1.087 RESID 36 (I): CB 40.580 40.580 38.006 2.574 RESID 36 (I): H 6.150 6.150 7.622 -1.472 RESID 37 (P): HA 4.634 4.634 5.078 -0.444 RESID 37 (P): C 176.940 176.940 176.100 0.840 RESID 37 (P): CA 61.660 61.660 61.178 0.482 RESID 37 (P): CB 31.850 31.850 31.394 0.456 RESID 38 (P): HA 4.117 4.117 4.317 -0.200 RESID 38 (P): C 178.320 178.320 178.131 0.189 RESID 38 (P): CA 66.260 66.260 65.219 1.041 RESID 38 (P): CB 32.890 32.890 31.936 0.954 RESID 39 (D): N 113.380 113.380 117.295 -3.915 RESID 39 (D): HA 4.430 4.430 4.296 0.134 RESID 39 (D): C 177.090 177.090 177.146 -0.056 RESID 39 (D): CA 55.640 55.640 56.915 -1.275 RESID 39 (D): CB 39.540 39.540 40.032 -0.492 RESID 39 (D): H 8.550 8.550 8.741 -0.191 RESID 40 (Q): N 116.780 116.780 116.719 0.061 RESID 40 (Q): HA 4.464 4.464 4.327 0.137 RESID 40 (Q): C 175.380 175.380 176.044 -0.664 RESID 40 (Q): CA 55.640 55.640 55.676 -0.036 RESID 40 (Q): CB 30.140 30.140 29.183 0.957 RESID 40 (Q): H 7.820 7.820 7.923 -0.103 RESID 41 (Q): N 117.720 117.720 119.016 -1.296 RESID 41 (Q): HA 4.244 4.244 4.704 -0.460 RESID 41 (Q): C 176.300 176.300 175.212 1.088 RESID 41 (Q): CA 56.470 56.470 55.553 0.917 RESID 41 (Q): CB 31.650 31.650 31.127 0.523 RESID 41 (Q): H 7.480 7.480 7.822 -0.342 RESID 42 (R): N 122.680 122.680 122.355 0.325 RESID 42 (R): HA 4.500 4.500 4.716 -0.216 RESID 42 (R): C 174.050 174.050 174.027 0.023 RESID 42 (R): CA 55.050 55.050 53.798 1.252 RESID 42 (R): CB 31.750 31.750 33.370 -1.620 RESID 42 (R): H 8.530 8.530 8.747 -0.217 RESID 43 (L): N 124.040 124.040 123.856 0.184 RESID 43 (L): C 175.290 175.290 175.962 -0.672 RESID 43 (L): CA 52.980 52.980 53.371 -0.391 RESID 43 (L): CB 45.790 45.790 43.583 2.208 RESID 43 (L): H 8.820 8.820 8.819 0.001 RESID 44 (I): N 121.920 121.920 121.425 0.495 RESID 44 (I): HA 4.992 4.992 4.840 0.151 RESID 44 (I): C 176.060 176.060 174.203 1.857 RESID 44 (I): CA 58.980 58.980 59.364 -0.383 RESID 44 (I): CB 41.420 41.420 40.998 0.422 RESID 44 (I): H 9.030 9.030 9.115 -0.085 RESID 45 (F): N 125.390 125.390 126.875 -1.485 RESID 45 (F): HA 5.045 5.045 4.963 0.082 RESID 45 (F): C 174.470 174.470 174.294 0.176 RESID 45 (F): CA 57.020 57.020 56.588 0.432 RESID 45 (F): CB 43.760 43.760 42.949 0.811 RESID 45 (F): H 8.830 8.830 8.969 -0.139 RESID 46 (A): N 132.200 132.200 130.054 2.146 RESID 46 (A): HA 3.690 3.690 3.559 0.131 RESID 46 (A): C 177.290 177.290 177.154 0.136 RESID 46 (A): CA 52.540 52.540 53.064 -0.524 RESID 46 (A): CB 16.570 16.570 16.207 0.362 RESID 46 (A): H 8.810 8.810 8.692 0.118 RESID 47 (G): N 102.340 102.340 103.452 -1.112 RESID 47 (G): C 173.810 173.810 173.913 -0.103 RESID 47 (G): CA 45.350 45.350 45.049 0.301 RESID 47 (G): H 8.130 8.130 8.393 -0.263 RESID 48 (K): N 121.570 121.570 121.035 0.535 RESID 48 (K): HA 4.622 4.622 4.635 -0.012 RESID 48 (K): C 174.700 174.700 175.017 -0.317 RESID 48 (K): CA 54.550 54.550 55.282 -0.732 RESID 48 (K): CB 34.530 34.530 34.740 -0.210 RESID 48 (K): H 7.980 7.980 7.795 0.185 RESID 49 (Q): N 122.410 122.410 124.091 -1.681 RESID 49 (Q): HA 4.560 4.560 4.658 -0.098 RESID 49 (Q): C 175.670 175.670 175.867 -0.197 RESID 49 (Q): CA 55.740 55.740 56.495 -0.755 RESID 49 (Q): CB 29.000 29.000 29.787 -0.787 RESID 49 (Q): H 8.600 8.600 8.516 0.084 RESID 50 (L): N 125.520 125.520 124.390 1.130 RESID 50 (L): HA 4.090 4.090 4.307 -0.217 RESID 50 (L): C 176.660 176.660 176.005 0.655 RESID 50 (L): CA 54.240 54.240 53.479 0.761 RESID 50 (L): CB 41.570 41.570 42.596 -1.026 RESID 50 (L): H 8.530 8.530 7.940 0.590 RESID 51 (E): N 122.940 122.940 123.446 -0.506 RESID 51 (E): HA 4.488 4.488 4.542 -0.054 RESID 51 (E): C 175.870 175.870 176.772 -0.902 RESID 51 (E): CA 55.960 55.960 55.486 0.474 RESID 51 (E): CB 31.570 31.570 31.494 0.076 RESID 51 (E): H 8.400 8.400 8.430 -0.030 RESID 52 (D): N 120.030 120.030 124.912 -4.882 RESID 52 (D): HA 4.359 4.359 4.379 -0.020 RESID 52 (D): C 177.330 177.330 178.034 -0.704 RESID 52 (D): CA 56.960 56.960 57.905 -0.945 RESID 52 (D): CB 40.850 40.850 40.798 0.052 RESID 52 (D): H 8.160 8.160 8.881 -0.721 RESID 53 (G): N 106.660 106.660 105.818 0.842 RESID 53 (G): C 174.870 174.870 174.357 0.513 RESID 53 (G): CA 45.170 45.170 44.950 0.220 RESID 53 (G): H 9.390 9.390 8.454 0.936 RESID 54 (R): N 119.050 119.050 120.333 -1.283 RESID 54 (R): HA 4.695 4.695 4.753 -0.058 RESID 54 (R): C 175.350 175.350 174.938 0.412 RESID 54 (R): CA 54.390 54.390 54.399 -0.009 RESID 54 (R): CB 32.650 32.650 33.306 -0.656 RESID 54 (R): H 7.460 7.460 7.594 -0.134 RESID 55 (T): N 108.400 108.400 111.430 -3.030 RESID 55 (T): HA 5.240 5.240 5.301 -0.061 RESID 55 (T): C 176.560 176.560 176.508 0.052 RESID 55 (T): CA 59.690 59.690 59.578 0.112 RESID 55 (T): CB 72.260 72.260 71.488 0.772 RESID 55 (T): H 8.730 8.730 8.733 -0.003 RESID 56 (L): N 117.920 117.920 121.088 -3.168 RESID 56 (L): HA 4.060 4.060 3.913 0.147 RESID 56 (L): C 180.810 180.810 178.740 2.070 RESID 56 (L): CA 58.710 58.710 58.752 -0.042 RESID 56 (L): CB 40.370 40.370 41.221 -0.851 RESID 56 (L): H 8.140 8.140 8.302 -0.162 RESID 57 (S): N 113.330 113.330 114.323 -0.993 RESID 57 (S): HA 4.370 4.370 4.124 0.246 RESID 57 (S): C 178.310 178.310 176.754 1.556 RESID 57 (S): CA 61.080 61.080 62.194 -1.114 RESID 57 (S): CB 62.530 62.530 62.767 -0.237 RESID 57 (S): H 8.470 8.470 8.063 0.407 RESID 58 (D): N 124.190 124.190 122.606 1.584 RESID 58 (D): HA 4.296 4.296 4.266 0.030 RESID 58 (D): C 177.400 177.400 177.699 -0.299 RESID 58 (D): CA 57.180 57.180 56.879 0.301 RESID 58 (D): CB 40.100 40.100 40.394 -0.294 RESID 58 (D): H 7.930 7.930 7.614 0.316 RESID 59 (Y): N 115.510 115.510 116.032 -0.522 RESID 59 (Y): HA 4.670 4.670 4.531 0.139 RESID 59 (Y): C 174.700 174.700 175.080 -0.380 RESID 59 (Y): CA 58.250 58.250 57.971 0.279 RESID 59 (Y): CB 40.070 40.070 37.786 2.284 RESID 59 (Y): H 7.250 7.250 7.323 -0.073 RESID 60 (N): N 115.900 115.900 113.375 2.525 RESID 60 (N): HA 4.355 4.355 4.344 0.011 RESID 60 (N): C 174.340 174.340 174.485 -0.145 RESID 60 (N): CA 54.120 54.120 53.961 0.159 RESID 60 (N): CB 37.410 37.410 37.357 0.053 RESID 60 (N): H 8.150 8.150 7.622 0.528 RESID 61 (I): N 118.600 118.600 119.889 -1.289 RESID 61 (I): HA 3.393 3.393 3.647 -0.254 RESID 61 (I): C 174.610 174.610 176.101 -1.491 RESID 61 (I): CA 62.420 62.420 60.910 1.510 RESID 61 (I): CB 36.740 36.740 36.030 0.710 RESID 61 (I): H 7.250 7.250 8.028 -0.778 RESID 62 (Q): N 124.740 124.740 127.312 -2.572 RESID 62 (Q): HA 4.506 4.506 4.472 0.034 RESID 62 (Q): C 175.970 175.970 176.446 -0.476 RESID 62 (Q): CA 53.660 53.660 53.586 0.074 RESID 62 (Q): CB 31.650 31.650 30.283 1.367 RESID 62 (Q): H 7.610 7.610 8.056 -0.446 RESID 63 (K): N 120.300 120.300 122.215 -1.915 RESID 63 (K): HA 4.001 4.001 3.911 0.090 RESID 63 (K): C 175.810 175.810 177.000 -1.190 RESID 63 (K): CA 57.790 57.790 57.581 0.209 RESID 63 (K): CB 32.650 32.650 32.023 0.627 RESID 63 (K): H 8.490 8.490 8.754 -0.264 RESID 64 (E): N 113.950 113.950 119.411 -5.461 RESID 64 (E): HA 3.465 3.465 3.629 -0.164 RESID 64 (E): C 175.250 175.250 175.836 -0.586 RESID 64 (E): CA 57.890 57.890 58.044 -0.154 RESID 64 (E): CB 25.900 25.900 28.722 -2.822 RESID 64 (E): H 9.280 9.280 8.805 0.475 RESID 65 (S): N 114.730 114.730 114.500 0.230 RESID 65 (S): HA 4.640 4.640 4.476 0.164 RESID 65 (S): C 172.160 172.160 174.025 -1.865 RESID 65 (S): CA 60.890 60.890 60.021 0.869 RESID 65 (S): CB 64.910 64.910 64.088 0.822 RESID 65 (S): H 7.670 7.670 7.599 0.071 RESID 66 (T): N 117.110 117.110 116.983 0.127 RESID 66 (T): HA 5.270 5.270 4.991 0.279 RESID 66 (T): C 173.950 173.950 173.737 0.213 RESID 66 (T): CA 62.340 62.340 62.082 0.258 RESID 66 (T): CB 70.080 70.080 70.490 -0.410 RESID 66 (T): H 8.730 8.730 8.410 0.320 RESID 67 (L): N 127.110 127.110 127.326 -0.216 RESID 67 (L): HA 5.060 5.060 4.774 0.286 RESID 67 (L): C 175.770 175.770 175.765 0.005 RESID 67 (L): CA 53.900 53.900 53.875 0.025 RESID 67 (L): CB 44.260 44.260 43.576 0.684 RESID 67 (L): H 9.410 9.410 9.072 0.338 RESID 68 (H): N 118.380 118.380 123.960 -5.580 RESID 68 (H): HA 5.240 5.240 5.004 0.236 RESID 68 (H): C 173.150 173.150 174.105 -0.955 RESID 68 (H): CA 55.000 55.000 54.118 0.882 RESID 68 (H): CB 30.530 30.530 31.212 -0.682 RESID 68 (H): H 9.230 9.230 9.118 0.112 RESID 69 (L): N 124.460 124.460 131.004 -6.544 RESID 69 (L): HA 5.190 5.190 4.715 0.475 RESID 69 (L): C 175.270 175.270 174.444 0.826 RESID 69 (L): CA 53.890 53.890 54.857 -0.967 RESID 69 (L): CB 44.380 44.380 43.006 1.374 RESID 69 (L): H 8.340 8.340 8.346 -0.006 RESID 70 (V): N 126.940 126.940 127.004 -0.064 RESID 70 (V): HA 4.350 4.350 4.258 0.092 RESID 70 (V): C 174.000 174.000 174.513 -0.513 RESID 70 (V): CA 60.800 60.800 60.566 0.234 RESID 70 (V): CB 34.910 34.910 35.226 -0.316 RESID 70 (V): H 9.200 9.200 8.849 0.351 RESID 71 (L): N 123.130 123.130 123.032 0.098 RESID 71 (L): HA 5.060 5.060 5.012 0.048 RESID 71 (L): C 177.830 177.830 177.390 0.440 RESID 71 (L): CA 53.940 53.940 53.062 0.878 RESID 71 (L): CB 42.850 42.850 42.906 -0.056 RESID 71 (L): H 8.120 8.120 8.290 -0.170 RESID 72 (R): N 123.490 123.490 121.426 2.064 RESID 72 (R): HA 4.301 4.301 4.157 0.144 RESID 72 (R): C 175.350 175.350 176.395 -1.045 RESID 72 (R): CA 55.610 55.610 55.863 -0.253 RESID 72 (R): CB 31.350 31.350 31.288 0.062 RESID 72 (R): H 8.580 8.580 8.101 0.479 N HA C CA CB H RESID 3 (I): -2.241 -0.158 -1.165 0.208 0.944 0.392 RESID 4 (F): -2.262 0.320 -0.625 -0.754 0.644 -0.152 RESID 5 (V): 0.414 -0.156 0.096 -0.850 0.546 0.885 RESID 6 (K): -1.350 0.078 0.549 -0.159 -0.506 0.025 RESID 7 (T): -2.547 0.259 0.715 -0.479 0.092 -0.157 RESID 8 (L): -1.108 0.012 1.058 0.134 -0.146 0.702 RESID 9 (T): -1.494 0.192 -0.067 -1.145 -0.022 -0.076 RESID 10 (G): -2.727 ----- -0.141 0.657 ----- -0.044 RESID 11 (K): -0.860 0.022 0.373 -0.607 -0.055 -0.495 RESID 12 (T): 6.625 -0.527 0.422 1.104 -2.287 0.451 RESID 13 (I): 4.178 0.114 1.021 -1.271 -1.654 0.858 RESID 14 (T): -1.421 0.264 0.336 -0.399 0.078 0.035 RESID 15 (L): -2.340 -0.010 -0.654 -0.987 1.786 0.825 RESID 16 (E): -2.118 0.386 -0.048 -0.360 -0.022 -0.479 RESID 17 (V): -3.939 -0.096 -0.649 0.062 1.222 0.551 RESID 18 (E): -0.273 0.290 0.818 -0.379 -1.195 0.650 RESID 19 (P): ----- -0.048 -2.288 -0.093 0.121 ----- RESID 20 (S): -7.441 -0.004 0.067 -1.727 0.702 -1.325 RESID 21 (D): 0.164 0.035 0.717 0.255 -0.972 0.109 RESID 22 (T): -3.985 0.130 0.907 -1.181 0.305 -0.300 RESID 23 (I): -0.893 -0.177 1.296 -0.024 -2.151 -0.404 RESID 24 (E): 1.392 -0.070 0.108 1.127 -1.279 1.781 RESID 25 (N): 2.152 0.055 0.476 -0.158 0.017 0.419 RESID 26 (V): 2.669 -0.135 -0.083 0.993 -0.362 0.099 RESID 27 (K): -0.830 0.509 1.628 -0.234 1.784 1.027 RESID 28 (A): 2.678 0.065 1.222 0.434 -0.644 0.262 RESID 29 (K): -0.007 0.190 1.108 0.498 0.981 0.345 RESID 30 (I): 0.898 -0.041 0.727 0.827 -0.920 -0.247 RESID 31 (Q): 4.694 -0.183 0.481 0.847 -0.706 0.601 RESID 32 (D): 0.104 -0.115 -0.227 0.718 -0.158 0.025 RESID 33 (K): -2.052 -0.122 0.127 0.498 -0.287 -0.113 RESID 34 (E): -2.163 0.103 1.048 -0.472 1.291 0.770 RESID 35 (G): -1.027 ----- -0.413 0.123 ----- 0.488 RESID 36 (I): -1.058 0.043 -1.190 1.087 2.574 -1.472 RESID 37 (P): ----- -0.444 0.840 0.482 0.456 ----- RESID 38 (P): ----- -0.200 0.189 1.041 0.954 ----- RESID 39 (D): -3.915 0.134 -0.056 -1.275 -0.492 -0.191 RESID 40 (Q): 0.061 0.137 -0.664 -0.036 0.957 -0.103 RESID 41 (Q): -1.296 -0.460 1.088 0.917 0.523 -0.342 RESID 42 (R): 0.325 -0.216 0.023 1.252 -1.620 -0.217 RESID 43 (L): 0.184 ----- -0.672 -0.391 2.208 0.001 RESID 44 (I): 0.495 0.151 1.857 -0.383 0.422 -0.085 RESID 45 (F): -1.485 0.082 0.176 0.432 0.811 -0.139 RESID 46 (A): 2.146 0.131 0.136 -0.524 0.362 0.118 RESID 47 (G): -1.112 ----- -0.103 0.301 ----- -0.263 RESID 48 (K): 0.535 -0.012 -0.317 -0.732 -0.210 0.185 RESID 49 (Q): -1.681 -0.098 -0.197 -0.755 -0.787 0.084 RESID 50 (L): 1.130 -0.217 0.655 0.761 -1.026 0.590 RESID 51 (E): -0.506 -0.054 -0.902 0.474 0.076 -0.030 RESID 52 (D): -4.882 -0.020 -0.704 -0.945 0.052 -0.721 RESID 53 (G): 0.842 ----- 0.513 0.220 ----- 0.936 RESID 54 (R): -1.283 -0.058 0.412 -0.009 -0.656 -0.134 RESID 55 (T): -3.030 -0.061 0.052 0.112 0.772 -0.003 RESID 56 (L): -3.168 0.147 2.070 -0.042 -0.851 -0.162 RESID 57 (S): -0.993 0.246 1.556 -1.114 -0.237 0.407 RESID 58 (D): 1.584 0.030 -0.299 0.301 -0.294 0.316 RESID 59 (Y): -0.522 0.139 -0.380 0.279 2.284 -0.073 RESID 60 (N): 2.525 0.011 -0.145 0.159 0.053 0.528 RESID 61 (I): -1.289 -0.254 -1.491 1.510 0.710 -0.778 RESID 62 (Q): -2.572 0.034 -0.476 0.074 1.367 -0.446 RESID 63 (K): -1.915 0.090 -1.190 0.209 0.627 -0.264 RESID 64 (E): -5.461 -0.164 -0.586 -0.154 -2.822 0.475 RESID 65 (S): 0.230 0.164 -1.865 0.869 0.822 0.071 RESID 66 (T): 0.127 0.279 0.213 0.258 -0.410 0.320 RESID 67 (L): -0.216 0.286 0.005 0.025 0.684 0.338 RESID 68 (H): -5.580 0.236 -0.955 0.882 -0.682 0.112 RESID 69 (L): -6.544 0.475 0.826 -0.967 1.374 -0.006 RESID 70 (V): -0.064 0.092 -0.513 0.234 -0.316 0.351 RESID 71 (L): 0.098 0.048 0.440 0.878 -0.056 -0.170 RESID 72 (R): 2.064 0.144 -1.045 -0.253 0.062 0.479 DATA CS_STAT_INFO N RMS: 2.601 ppm Count: 68 Average Difference: 0.744 +/- 2.511 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 74 Average Difference: -0.056 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.846 ppm Count: 71 Average Difference: -0.095 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 0.709 ppm Count: 71 Average Difference: -0.044 +/- 0.712 ppm DATA CS_STAT_INFO CB RMS: 1.041 ppm Count: 67 Average Difference: -0.073 +/- 1.046 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 68 Average Difference: -0.113 +/- 0.520 ppm ############################################################################ For conformer 108: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.656 2.564 RESID 2 (Q): HA 5.249 5.249 5.211 0.038 RESID 2 (Q): C 175.920 175.920 174.159 1.761 RESID 2 (Q): CA 55.080 55.080 54.270 0.810 RESID 2 (Q): CB 30.760 30.760 31.452 -0.692 RESID 2 (Q): H 8.900 8.900 8.453 0.447 RESID 3 (I): N 115.340 115.340 118.650 -3.310 RESID 3 (I): HA 4.213 4.213 4.311 -0.098 RESID 3 (I): C 172.450 172.450 173.611 -1.161 RESID 3 (I): CA 59.570 59.570 59.283 0.287 RESID 3 (I): CB 42.210 42.210 41.293 0.917 RESID 3 (I): H 8.320 8.320 8.960 -0.640 RESID 4 (F): N 118.110 118.110 120.171 -2.061 RESID 4 (F): HA 5.630 5.630 5.251 0.379 RESID 4 (F): C 175.320 175.320 175.328 -0.008 RESID 4 (F): CA 55.210 55.210 55.994 -0.784 RESID 4 (F): CB 41.480 41.480 41.385 0.095 RESID 4 (F): H 8.610 8.610 8.229 0.381 RESID 5 (V): N 121.000 121.000 121.395 -0.395 RESID 5 (V): HA 4.725 4.725 4.609 0.116 RESID 5 (V): C 174.870 174.870 175.041 -0.171 RESID 5 (V): CA 60.620 60.620 61.237 -0.617 RESID 5 (V): CB 34.230 34.230 34.692 -0.462 RESID 5 (V): H 9.300 9.300 8.548 0.752 RESID 6 (K): N 127.520 127.520 127.878 -0.358 RESID 6 (K): HA 5.367 5.367 4.813 0.554 RESID 6 (K): C 177.140 177.140 176.541 0.599 RESID 6 (K): CA 54.520 54.520 53.749 0.770 RESID 6 (K): CB 35.050 35.050 33.084 1.966 RESID 6 (K): H 8.820 8.820 8.399 0.421 RESID 7 (T): N 115.400 115.400 116.598 -1.198 RESID 7 (T): HA 4.970 4.970 4.495 0.475 RESID 7 (T): C 176.910 176.910 176.723 0.187 RESID 7 (T): CA 60.470 60.470 60.842 -0.372 RESID 7 (T): CB 70.630 70.630 69.942 0.688 RESID 7 (T): H 8.730 8.730 7.916 0.814 RESID 8 (L): N 121.330 121.330 120.326 1.004 RESID 8 (L): HA 4.310 4.310 4.120 0.190 RESID 8 (L): C 178.800 178.800 177.670 1.130 RESID 8 (L): CA 57.580 57.580 57.475 0.105 RESID 8 (L): CB 41.970 41.970 41.730 0.240 RESID 8 (L): H 9.100 9.100 8.846 0.254 RESID 9 (T): N 105.590 105.590 105.805 -0.215 RESID 9 (T): HA 4.428 4.428 4.315 0.113 RESID 9 (T): C 175.520 175.520 175.882 -0.362 RESID 9 (T): CA 61.400 61.400 62.074 -0.674 RESID 9 (T): CB 69.140 69.140 69.070 0.070 RESID 9 (T): H 7.630 7.630 7.313 0.317 RESID 10 (G): N 108.890 108.890 110.381 -1.491 RESID 10 (G): C 174.070 174.070 173.332 0.738 RESID 10 (G): CA 45.460 45.460 45.295 0.165 RESID 10 (G): H 7.810 7.810 8.448 -0.638 RESID 11 (K): N 121.600 121.600 123.346 -1.746 RESID 11 (K): HA 4.361 4.361 4.104 0.257 RESID 11 (K): C 175.940 175.940 175.628 0.312 RESID 11 (K): CA 56.280 56.280 57.167 -0.887 RESID 11 (K): CB 33.200 33.200 32.451 0.749 RESID 11 (K): H 7.280 7.280 7.722 -0.442 RESID 12 (T): N 120.440 120.440 119.408 1.032 RESID 12 (T): HA 5.046 5.046 5.005 0.041 RESID 12 (T): C 174.320 174.320 174.755 -0.435 RESID 12 (T): CA 62.390 62.390 61.531 0.859 RESID 12 (T): CB 69.910 69.910 69.741 0.169 RESID 12 (T): H 8.650 8.650 8.366 0.284 RESID 13 (I): N 127.110 127.110 121.477 5.633 RESID 13 (I): HA 4.544 4.544 4.768 -0.224 RESID 13 (I): C 175.220 175.220 174.290 0.930 RESID 13 (I): CA 59.980 59.980 59.492 0.488 RESID 13 (I): CB 40.950 40.950 40.148 0.802 RESID 13 (I): H 9.450 9.450 8.560 0.890 RESID 14 (T): N 121.520 121.520 120.487 1.033 RESID 14 (T): HA 4.964 4.964 4.946 0.018 RESID 14 (T): C 173.790 173.790 173.883 -0.093 RESID 14 (T): CA 61.940 61.940 62.014 -0.074 RESID 14 (T): CB 69.650 69.650 70.168 -0.518 RESID 14 (T): H 8.710 8.710 8.305 0.405 RESID 15 (L): N 124.800 124.800 126.548 -1.748 RESID 15 (L): HA 4.780 4.780 4.729 0.051 RESID 15 (L): C 174.670 174.670 174.888 -0.218 RESID 15 (L): CA 52.830 52.830 54.266 -1.436 RESID 15 (L): CB 47.070 47.070 45.934 1.136 RESID 15 (L): H 8.710 8.710 8.764 -0.054 RESID 16 (E): N 122.160 122.160 122.900 -0.740 RESID 16 (E): HA 4.917 4.917 5.319 -0.402 RESID 16 (E): C 175.860 175.860 175.829 0.031 RESID 16 (E): CA 54.820 54.820 55.385 -0.565 RESID 16 (E): CB 29.450 29.450 31.524 -2.074 RESID 16 (E): H 8.140 8.140 8.658 -0.518 RESID 17 (V): N 117.210 117.210 120.459 -3.249 RESID 17 (V): HA 4.714 4.714 5.008 -0.294 RESID 17 (V): C 174.160 174.160 174.367 -0.207 RESID 17 (V): CA 58.430 58.430 59.315 -0.885 RESID 17 (V): CB 36.400 36.400 34.945 1.455 RESID 17 (V): H 8.900 8.900 8.901 -0.001 RESID 18 (E): N 118.990 118.990 119.340 -0.350 RESID 18 (E): HA 5.079 5.079 4.910 0.169 RESID 18 (E): C 176.160 176.160 175.045 1.115 RESID 18 (E): CA 52.720 52.720 53.124 -0.404 RESID 18 (E): CB 30.310 30.310 31.412 -1.102 RESID 18 (E): H 8.640 8.640 8.683 -0.043 RESID 19 (P): HA 4.141 4.141 4.221 -0.080 RESID 19 (P): C 175.310 175.310 177.731 -2.421 RESID 19 (P): CA 65.470 65.470 65.512 -0.042 RESID 19 (P): CB 31.950 31.950 31.952 -0.002 RESID 20 (S): N 103.400 103.400 109.860 -6.460 RESID 20 (S): HA 4.370 4.370 4.344 0.026 RESID 20 (S): C 174.660 174.660 174.391 0.269 RESID 20 (S): CA 57.400 57.400 59.348 -1.948 RESID 20 (S): CB 63.370 63.370 63.239 0.131 RESID 20 (S): H 7.040 7.040 7.928 -0.888 RESID 21 (D): N 123.480 123.480 123.488 -0.008 RESID 21 (D): HA 4.695 4.695 4.590 0.105 RESID 21 (D): C 176.360 176.360 175.806 0.554 RESID 21 (D): CA 55.700 55.700 56.206 -0.506 RESID 21 (D): CB 40.800 40.800 41.641 -0.841 RESID 21 (D): H 8.030 8.030 8.009 0.021 RESID 22 (T): N 108.800 108.800 112.208 -3.408 RESID 22 (T): HA 4.920 4.920 4.721 0.199 RESID 22 (T): C 176.750 176.750 176.316 0.434 RESID 22 (T): CA 59.690 59.690 61.686 -1.996 RESID 22 (T): CB 71.200 71.200 70.073 1.127 RESID 22 (T): H 7.900 7.900 8.198 -0.298 RESID 23 (I): N 121.190 121.190 121.913 -0.723 RESID 23 (I): HA 3.657 3.657 3.716 -0.059 RESID 23 (I): C 179.040 179.040 177.885 1.155 RESID 23 (I): CA 62.260 62.260 63.680 -1.420 RESID 23 (I): CB 34.350 34.350 36.478 -2.128 RESID 23 (I): H 8.560 8.560 8.904 -0.344 RESID 24 (E): N 120.830 120.830 119.308 1.522 RESID 24 (E): HA 3.917 3.917 4.016 -0.099 RESID 24 (E): C 178.640 178.640 178.302 0.338 RESID 24 (E): CA 60.220 60.220 59.256 0.964 RESID 24 (E): CB 28.280 28.280 29.480 -1.200 RESID 24 (E): H 9.760 9.760 8.050 1.710 RESID 25 (N): N 120.570 120.570 118.433 2.137 RESID 25 (N): HA 4.525 4.525 4.599 -0.074 RESID 25 (N): C 178.380 178.380 177.934 0.446 RESID 25 (N): CA 56.060 56.060 55.751 0.309 RESID 25 (N): CB 38.450 38.450 38.249 0.201 RESID 25 (N): H 7.920 7.920 7.802 0.118 RESID 26 (V): N 121.710 121.710 121.039 0.671 RESID 26 (V): HA 3.397 3.397 3.474 -0.077 RESID 26 (V): C 177.950 177.950 177.889 0.061 RESID 26 (V): CA 67.660 67.660 66.694 0.966 RESID 26 (V): CB 30.840 30.840 31.168 -0.328 RESID 26 (V): H 8.070 8.070 7.959 0.111 RESID 27 (K): N 118.860 118.860 119.915 -1.055 RESID 27 (K): HA 4.580 4.580 3.901 0.679 RESID 27 (K): C 180.550 180.550 179.021 1.529 RESID 27 (K): CA 59.250 59.250 59.550 -0.300 RESID 27 (K): CB 33.730 33.730 32.128 1.602 RESID 27 (K): H 8.560 8.560 7.782 0.778 RESID 28 (A): N 123.440 123.440 121.241 2.199 RESID 28 (A): HA 4.160 4.160 3.950 0.210 RESID 28 (A): C 180.300 180.300 179.211 1.089 RESID 28 (A): CA 55.370 55.370 55.403 -0.033 RESID 28 (A): CB 17.710 17.710 18.364 -0.654 RESID 28 (A): H 8.060 8.060 8.818 -0.758 RESID 29 (K): N 119.940 119.940 118.232 1.708 RESID 29 (K): HA 4.207 4.207 4.049 0.158 RESID 29 (K): C 180.320 180.320 178.763 1.557 RESID 29 (K): CA 59.650 59.650 59.204 0.446 RESID 29 (K): CB 33.290 33.290 32.197 1.093 RESID 29 (K): H 7.850 7.850 7.971 -0.121 RESID 30 (I): N 121.080 121.080 120.497 0.583 RESID 30 (I): HA 3.507 3.507 3.613 -0.106 RESID 30 (I): C 178.310 178.310 177.401 0.909 RESID 30 (I): CA 66.150 66.150 65.457 0.694 RESID 30 (I): CB 36.800 36.800 37.447 -0.647 RESID 30 (I): H 8.280 8.280 7.184 1.096 RESID 31 (Q): N 123.490 123.490 120.026 3.464 RESID 31 (Q): HA 3.829 3.829 4.054 -0.225 RESID 31 (Q): C 178.890 178.890 178.177 0.713 RESID 31 (Q): CA 60.000 60.000 59.256 0.744 RESID 31 (Q): CB 27.720 27.720 28.237 -0.517 RESID 31 (Q): H 8.580 8.580 7.980 0.600 RESID 32 (D): N 119.360 119.360 119.178 0.182 RESID 32 (D): HA 4.354 4.354 4.418 -0.064 RESID 32 (D): C 177.250 177.250 178.256 -1.006 RESID 32 (D): CA 57.190 57.190 56.894 0.296 RESID 32 (D): CB 40.580 40.580 40.943 -0.363 RESID 32 (D): H 8.010 8.010 8.038 -0.028 RESID 33 (K): N 115.130 115.130 118.532 -3.402 RESID 33 (K): HA 4.337 4.337 4.266 0.071 RESID 33 (K): C 177.870 177.870 178.379 -0.509 RESID 33 (K): CA 58.050 58.050 58.044 0.006 RESID 33 (K): CB 34.170 34.170 33.294 0.876 RESID 33 (K): H 7.430 7.430 7.651 -0.221 RESID 34 (E): N 113.870 113.870 116.432 -2.562 RESID 34 (E): HA 4.625 4.625 4.497 0.128 RESID 34 (E): C 177.840 177.840 176.573 1.267 RESID 34 (E): CA 55.170 55.170 56.123 -0.953 RESID 34 (E): CB 32.660 32.660 30.940 1.720 RESID 34 (E): H 8.740 8.740 8.465 0.275 RESID 35 (G): N 108.650 108.650 108.904 -0.254 RESID 35 (G): C 173.960 173.960 174.130 -0.170 RESID 35 (G): CA 46.080 46.080 45.439 0.641 RESID 35 (G): H 8.530 8.530 7.888 0.642 RESID 36 (I): N 119.880 119.880 120.097 -0.217 RESID 36 (I): HA 4.445 4.445 4.402 0.043 RESID 36 (I): C 173.590 173.590 173.902 -0.312 RESID 36 (I): CA 57.750 57.750 57.625 0.125 RESID 36 (I): CB 40.580 40.580 38.806 1.774 RESID 36 (I): H 6.150 6.150 7.517 -1.367 RESID 37 (P): HA 4.634 4.634 4.585 0.049 RESID 37 (P): C 176.940 176.940 176.049 0.891 RESID 37 (P): CA 61.660 61.660 61.889 -0.229 RESID 37 (P): CB 31.850 31.850 31.127 0.723 RESID 38 (P): HA 4.117 4.117 4.169 -0.052 RESID 38 (P): C 178.320 178.320 177.961 0.359 RESID 38 (P): CA 66.260 66.260 66.013 0.247 RESID 38 (P): CB 32.890 32.890 32.051 0.839 RESID 39 (D): N 113.380 113.380 113.745 -0.365 RESID 39 (D): HA 4.430 4.430 4.526 -0.096 RESID 39 (D): C 177.090 177.090 177.400 -0.310 RESID 39 (D): CA 55.640 55.640 55.067 0.573 RESID 39 (D): CB 39.540 39.540 40.402 -0.862 RESID 39 (D): H 8.550 8.550 8.490 0.060 RESID 40 (Q): N 116.780 116.780 117.436 -0.656 RESID 40 (Q): HA 4.464 4.464 4.199 0.265 RESID 40 (Q): C 175.380 175.380 175.947 -0.567 RESID 40 (Q): CA 55.640 55.640 58.028 -2.388 RESID 40 (Q): CB 30.140 30.140 29.684 0.456 RESID 40 (Q): H 7.820 7.820 7.881 -0.061 RESID 41 (Q): N 117.720 117.720 117.484 0.236 RESID 41 (Q): HA 4.244 4.244 4.640 -0.396 RESID 41 (Q): C 176.300 176.300 175.863 0.437 RESID 41 (Q): CA 56.470 56.470 55.926 0.544 RESID 41 (Q): CB 31.650 31.650 29.754 1.896 RESID 41 (Q): H 7.480 7.480 7.479 0.001 RESID 42 (R): N 122.680 122.680 122.008 0.672 RESID 42 (R): HA 4.500 4.500 4.768 -0.268 RESID 42 (R): C 174.050 174.050 174.282 -0.232 RESID 42 (R): CA 55.050 55.050 54.810 0.240 RESID 42 (R): CB 31.750 31.750 34.672 -2.921 RESID 42 (R): H 8.530 8.530 8.725 -0.195 RESID 43 (L): N 124.040 124.040 122.079 1.961 RESID 43 (L): C 175.290 175.290 175.647 -0.357 RESID 43 (L): CA 52.980 52.980 53.620 -0.640 RESID 43 (L): CB 45.790 45.790 45.252 0.538 RESID 43 (L): H 8.820 8.820 8.777 0.043 RESID 44 (I): N 121.920 121.920 121.430 0.490 RESID 44 (I): HA 4.992 4.992 4.797 0.195 RESID 44 (I): C 176.060 176.060 174.418 1.642 RESID 44 (I): CA 58.980 58.980 59.987 -1.007 RESID 44 (I): CB 41.420 41.420 42.370 -0.950 RESID 44 (I): H 9.030 9.030 8.406 0.624 RESID 45 (F): N 125.390 125.390 127.298 -1.908 RESID 45 (F): HA 5.045 5.045 5.046 -0.001 RESID 45 (F): C 174.470 174.470 174.118 0.352 RESID 45 (F): CA 57.020 57.020 56.759 0.261 RESID 45 (F): CB 43.760 43.760 43.017 0.743 RESID 45 (F): H 8.830 8.830 8.327 0.503 RESID 46 (A): N 132.200 132.200 129.281 2.919 RESID 46 (A): HA 3.690 3.690 3.581 0.109 RESID 46 (A): C 177.290 177.290 177.284 0.006 RESID 46 (A): CA 52.540 52.540 52.862 -0.322 RESID 46 (A): CB 16.570 16.570 16.186 0.384 RESID 46 (A): H 8.810 8.810 9.025 -0.215 RESID 47 (G): N 102.340 102.340 103.345 -1.005 RESID 47 (G): C 173.810 173.810 174.549 -0.739 RESID 47 (G): CA 45.350 45.350 45.238 0.112 RESID 47 (G): H 8.130 8.130 8.527 -0.397 RESID 48 (K): N 121.570 121.570 121.753 -0.183 RESID 48 (K): HA 4.622 4.622 4.478 0.144 RESID 48 (K): C 174.700 174.700 175.690 -0.990 RESID 48 (K): CA 54.550 54.550 54.557 -0.007 RESID 48 (K): CB 34.530 34.530 32.749 1.781 RESID 48 (K): H 7.980 7.980 7.761 0.219 RESID 49 (Q): N 122.410 122.410 127.038 -4.628 RESID 49 (Q): HA 4.560 4.560 4.101 0.459 RESID 49 (Q): C 175.670 175.670 175.464 0.206 RESID 49 (Q): CA 55.740 55.740 56.210 -0.470 RESID 49 (Q): CB 29.000 29.000 28.878 0.122 RESID 49 (Q): H 8.600 8.600 8.765 -0.165 RESID 50 (L): N 125.520 125.520 129.952 -4.432 RESID 50 (L): HA 4.090 4.090 4.095 -0.005 RESID 50 (L): C 176.660 176.660 176.472 0.188 RESID 50 (L): CA 54.240 54.240 54.456 -0.216 RESID 50 (L): CB 41.570 41.570 40.623 0.947 RESID 50 (L): H 8.530 8.530 8.593 -0.063 RESID 51 (E): N 122.940 122.940 124.171 -1.231 RESID 51 (E): HA 4.488 4.488 4.291 0.197 RESID 51 (E): C 175.870 175.870 177.674 -1.804 RESID 51 (E): CA 55.960 55.960 56.542 -0.582 RESID 51 (E): CB 31.570 31.570 30.182 1.388 RESID 51 (E): H 8.400 8.400 8.031 0.369 RESID 52 (D): N 120.030 120.030 125.090 -5.060 RESID 52 (D): HA 4.359 4.359 4.440 -0.081 RESID 52 (D): C 177.330 177.330 177.426 -0.096 RESID 52 (D): CA 56.960 56.960 57.527 -0.567 RESID 52 (D): CB 40.850 40.850 40.898 -0.048 RESID 52 (D): H 8.160 8.160 8.740 -0.580 RESID 53 (G): N 106.660 106.660 105.068 1.592 RESID 53 (G): C 174.870 174.870 174.366 0.504 RESID 53 (G): CA 45.170 45.170 44.886 0.284 RESID 53 (G): H 9.390 9.390 8.469 0.921 RESID 54 (R): N 119.050 119.050 121.095 -2.045 RESID 54 (R): HA 4.695 4.695 4.535 0.160 RESID 54 (R): C 175.350 175.350 175.244 0.106 RESID 54 (R): CA 54.390 54.390 54.290 0.100 RESID 54 (R): CB 32.650 32.650 31.915 0.735 RESID 54 (R): H 7.460 7.460 7.591 -0.131 RESID 55 (T): N 108.400 108.400 113.493 -5.093 RESID 55 (T): HA 5.240 5.240 5.083 0.157 RESID 55 (T): C 176.560 176.560 175.855 0.705 RESID 55 (T): CA 59.690 59.690 60.249 -0.559 RESID 55 (T): CB 72.260 72.260 70.918 1.342 RESID 55 (T): H 8.730 8.730 7.857 0.873 RESID 56 (L): N 117.920 117.920 121.069 -3.149 RESID 56 (L): HA 4.060 4.060 4.021 0.039 RESID 56 (L): C 180.810 180.810 178.926 1.884 RESID 56 (L): CA 58.710 58.710 58.190 0.520 RESID 56 (L): CB 40.370 40.370 41.505 -1.135 RESID 56 (L): H 8.140 8.140 8.486 -0.346 RESID 57 (S): N 113.330 113.330 113.193 0.137 RESID 57 (S): HA 4.370 4.370 4.123 0.247 RESID 57 (S): C 178.310 178.310 175.915 2.395 RESID 57 (S): CA 61.080 61.080 61.101 -0.021 RESID 57 (S): CB 62.530 62.530 62.612 -0.082 RESID 57 (S): H 8.470 8.470 7.867 0.603 RESID 58 (D): N 124.190 124.190 120.628 3.562 RESID 58 (D): HA 4.296 4.296 4.421 -0.125 RESID 58 (D): C 177.400 177.400 176.765 0.635 RESID 58 (D): CA 57.180 57.180 56.388 0.792 RESID 58 (D): CB 40.100 40.100 40.851 -0.751 RESID 58 (D): H 7.930 7.930 8.006 -0.076 RESID 59 (Y): N 115.510 115.510 115.407 0.103 RESID 59 (Y): HA 4.670 4.670 4.688 -0.018 RESID 59 (Y): C 174.700 174.700 175.713 -1.013 RESID 59 (Y): CA 58.250 58.250 56.176 2.074 RESID 59 (Y): CB 40.070 40.070 39.491 0.579 RESID 59 (Y): H 7.250 7.250 7.533 -0.283 RESID 60 (N): N 115.900 115.900 117.999 -2.099 RESID 60 (N): HA 4.355 4.355 4.405 -0.050 RESID 60 (N): C 174.340 174.340 173.849 0.491 RESID 60 (N): CA 54.120 54.120 54.281 -0.161 RESID 60 (N): CB 37.410 37.410 37.411 -0.001 RESID 60 (N): H 8.150 8.150 8.095 0.055 RESID 61 (I): N 118.600 118.600 119.575 -0.975 RESID 61 (I): HA 3.393 3.393 3.731 -0.338 RESID 61 (I): C 174.610 174.610 175.224 -0.614 RESID 61 (I): CA 62.420 62.420 62.031 0.389 RESID 61 (I): CB 36.740 36.740 37.692 -0.952 RESID 61 (I): H 7.250 7.250 7.656 -0.406 RESID 62 (Q): N 124.740 124.740 125.577 -0.837 RESID 62 (Q): HA 4.506 4.506 4.744 -0.238 RESID 62 (Q): C 175.970 175.970 175.502 0.468 RESID 62 (Q): CA 53.660 53.660 53.547 0.113 RESID 62 (Q): CB 31.650 31.650 33.126 -1.476 RESID 62 (Q): H 7.610 7.610 7.919 -0.309 RESID 63 (K): N 120.300 120.300 120.543 -0.243 RESID 63 (K): HA 4.001 4.001 3.849 0.152 RESID 63 (K): C 175.810 175.810 177.038 -1.228 RESID 63 (K): CA 57.790 57.790 57.959 -0.169 RESID 63 (K): CB 32.650 32.650 31.818 0.832 RESID 63 (K): H 8.490 8.490 8.823 -0.333 RESID 64 (E): N 113.950 113.950 118.163 -4.213 RESID 64 (E): HA 3.465 3.465 3.529 -0.064 RESID 64 (E): C 175.250 175.250 175.429 -0.179 RESID 64 (E): CA 57.890 57.890 57.829 0.061 RESID 64 (E): CB 25.900 25.900 27.793 -1.893 RESID 64 (E): H 9.280 9.280 8.818 0.462 RESID 65 (S): N 114.730 114.730 113.906 0.824 RESID 65 (S): HA 4.640 4.640 4.566 0.074 RESID 65 (S): C 172.160 172.160 174.070 -1.910 RESID 65 (S): CA 60.890 60.890 59.330 1.560 RESID 65 (S): CB 64.910 64.910 64.197 0.713 RESID 65 (S): H 7.670 7.670 7.397 0.273 RESID 66 (T): N 117.110 117.110 121.246 -4.136 RESID 66 (T): HA 5.270 5.270 4.875 0.395 RESID 66 (T): C 173.950 173.950 173.868 0.082 RESID 66 (T): CA 62.340 62.340 62.703 -0.363 RESID 66 (T): CB 70.080 70.080 69.920 0.160 RESID 66 (T): H 8.730 8.730 8.407 0.323 RESID 67 (L): N 127.110 127.110 126.933 0.177 RESID 67 (L): HA 5.060 5.060 5.253 -0.193 RESID 67 (L): C 175.770 175.770 175.741 0.029 RESID 67 (L): CA 53.900 53.900 53.493 0.407 RESID 67 (L): CB 44.260 44.260 45.526 -1.266 RESID 67 (L): H 9.410 9.410 8.831 0.579 RESID 68 (H): N 118.380 118.380 118.801 -0.421 RESID 68 (H): HA 5.240 5.240 4.907 0.333 RESID 68 (H): C 173.150 173.150 174.388 -1.238 RESID 68 (H): CA 55.000 55.000 55.941 -0.941 RESID 68 (H): CB 30.530 30.530 31.983 -1.453 RESID 68 (H): H 9.230 9.230 8.929 0.301 RESID 69 (L): N 124.460 124.460 124.621 -0.161 RESID 69 (L): HA 5.190 5.190 5.122 0.068 RESID 69 (L): C 175.270 175.270 174.458 0.812 RESID 69 (L): CA 53.890 53.890 54.158 -0.269 RESID 69 (L): CB 44.380 44.380 44.854 -0.474 RESID 69 (L): H 8.340 8.340 8.262 0.078 RESID 70 (V): N 126.940 126.940 124.272 2.668 RESID 70 (V): HA 4.350 4.350 4.601 -0.251 RESID 70 (V): C 174.000 174.000 173.376 0.624 RESID 70 (V): CA 60.800 60.800 59.973 0.827 RESID 70 (V): CB 34.910 34.910 35.748 -0.838 RESID 70 (V): H 9.200 9.200 8.347 0.853 RESID 71 (L): N 123.130 123.130 127.216 -4.086 RESID 71 (L): HA 5.060 5.060 5.037 0.023 RESID 71 (L): C 177.830 177.830 176.076 1.754 RESID 71 (L): CA 53.940 53.940 53.744 0.196 RESID 71 (L): CB 42.850 42.850 44.430 -1.580 RESID 71 (L): H 8.120 8.120 8.513 -0.393 RESID 72 (R): N 123.490 123.490 126.684 -3.194 RESID 72 (R): HA 4.301 4.301 4.547 -0.246 RESID 72 (R): C 175.350 175.350 175.448 -0.098 RESID 72 (R): CA 55.610 55.610 55.799 -0.189 RESID 72 (R): CB 31.350 31.350 29.449 1.901 RESID 72 (R): H 8.580 8.580 8.276 0.304 N HA C CA CB H RESID 3 (I): -3.310 -0.098 -1.161 0.287 0.917 -0.640 RESID 4 (F): -2.061 0.379 -0.008 -0.784 0.095 0.381 RESID 5 (V): -0.395 0.116 -0.171 -0.617 -0.462 0.752 RESID 6 (K): -0.358 0.554 0.599 0.770 1.966 0.421 RESID 7 (T): -1.198 0.475 0.187 -0.372 0.688 0.814 RESID 8 (L): 1.004 0.190 1.130 0.105 0.240 0.254 RESID 9 (T): -0.215 0.113 -0.362 -0.674 0.070 0.317 RESID 10 (G): -1.491 ----- 0.738 0.165 ----- -0.638 RESID 11 (K): -1.746 0.257 0.312 -0.887 0.749 -0.442 RESID 12 (T): 1.032 0.041 -0.435 0.859 0.169 0.284 RESID 13 (I): 5.633 -0.224 0.930 0.488 0.802 0.890 RESID 14 (T): 1.033 0.018 -0.093 -0.074 -0.518 0.405 RESID 15 (L): -1.748 0.051 -0.218 -1.436 1.136 -0.054 RESID 16 (E): -0.740 -0.402 0.031 -0.565 -2.074 -0.518 RESID 17 (V): -3.249 -0.294 -0.207 -0.885 1.455 -0.001 RESID 18 (E): -0.350 0.169 1.115 -0.404 -1.102 -0.043 RESID 19 (P): ----- -0.080 -2.421 -0.042 -0.002 ----- RESID 20 (S): -6.460 0.026 0.269 -1.948 0.131 -0.888 RESID 21 (D): -0.008 0.105 0.554 -0.506 -0.841 0.021 RESID 22 (T): -3.408 0.199 0.434 -1.996 1.127 -0.298 RESID 23 (I): -0.723 -0.059 1.155 -1.420 -2.128 -0.344 RESID 24 (E): 1.522 -0.099 0.338 0.964 -1.200 1.710 RESID 25 (N): 2.137 -0.074 0.446 0.309 0.201 0.118 RESID 26 (V): 0.671 -0.077 0.061 0.966 -0.328 0.111 RESID 27 (K): -1.055 0.679 1.529 -0.300 1.602 0.778 RESID 28 (A): 2.199 0.210 1.089 -0.033 -0.654 -0.758 RESID 29 (K): 1.708 0.158 1.557 0.446 1.093 -0.121 RESID 30 (I): 0.583 -0.106 0.909 0.694 -0.647 1.096 RESID 31 (Q): 3.464 -0.225 0.713 0.744 -0.517 0.600 RESID 32 (D): 0.182 -0.064 -1.006 0.296 -0.363 -0.028 RESID 33 (K): -3.402 0.071 -0.509 0.006 0.876 -0.221 RESID 34 (E): -2.562 0.128 1.267 -0.953 1.720 0.275 RESID 35 (G): -0.254 ----- -0.170 0.641 ----- 0.642 RESID 36 (I): -0.217 0.043 -0.312 0.125 1.774 -1.367 RESID 37 (P): ----- 0.049 0.891 -0.229 0.723 ----- RESID 38 (P): ----- -0.052 0.359 0.247 0.839 ----- RESID 39 (D): -0.365 -0.096 -0.310 0.573 -0.862 0.060 RESID 40 (Q): -0.656 0.265 -0.567 -2.388 0.456 -0.061 RESID 41 (Q): 0.236 -0.396 0.437 0.544 1.896 0.001 RESID 42 (R): 0.672 -0.268 -0.232 0.240 -2.921 -0.195 RESID 43 (L): 1.961 ----- -0.357 -0.640 0.538 0.043 RESID 44 (I): 0.490 0.195 1.642 -1.007 -0.950 0.624 RESID 45 (F): -1.908 -0.001 0.352 0.261 0.743 0.503 RESID 46 (A): 2.919 0.109 0.006 -0.322 0.384 -0.215 RESID 47 (G): -1.005 ----- -0.739 0.112 ----- -0.397 RESID 48 (K): -0.183 0.144 -0.990 -0.007 1.781 0.219 RESID 49 (Q): -4.628 0.459 0.206 -0.470 0.122 -0.165 RESID 50 (L): -4.432 -0.005 0.188 -0.216 0.947 -0.063 RESID 51 (E): -1.231 0.197 -1.804 -0.582 1.388 0.369 RESID 52 (D): -5.060 -0.081 -0.096 -0.567 -0.048 -0.580 RESID 53 (G): 1.592 ----- 0.504 0.284 ----- 0.921 RESID 54 (R): -2.045 0.160 0.106 0.100 0.735 -0.131 RESID 55 (T): -5.093 0.157 0.705 -0.559 1.342 0.873 RESID 56 (L): -3.149 0.039 1.884 0.520 -1.135 -0.346 RESID 57 (S): 0.137 0.247 2.395 -0.021 -0.082 0.603 RESID 58 (D): 3.562 -0.125 0.635 0.792 -0.751 -0.076 RESID 59 (Y): 0.103 -0.018 -1.013 2.074 0.579 -0.283 RESID 60 (N): -2.099 -0.050 0.491 -0.161 -0.001 0.055 RESID 61 (I): -0.975 -0.338 -0.614 0.389 -0.952 -0.406 RESID 62 (Q): -0.837 -0.238 0.468 0.113 -1.476 -0.309 RESID 63 (K): -0.243 0.152 -1.228 -0.169 0.832 -0.333 RESID 64 (E): -4.213 -0.064 -0.179 0.061 -1.893 0.462 RESID 65 (S): 0.824 0.074 -1.910 1.560 0.713 0.273 RESID 66 (T): -4.136 0.395 0.082 -0.363 0.160 0.323 RESID 67 (L): 0.177 -0.193 0.029 0.407 -1.266 0.579 RESID 68 (H): -0.421 0.333 -1.238 -0.941 -1.453 0.301 RESID 69 (L): -0.161 0.068 0.812 -0.269 -0.474 0.078 RESID 70 (V): 2.668 -0.251 0.624 0.827 -0.838 0.853 RESID 71 (L): -4.086 0.023 1.754 0.196 -1.580 -0.393 RESID 72 (R): -3.194 -0.246 -0.098 -0.189 1.901 0.304 DATA CS_STAT_INFO N RMS: 2.414 ppm Count: 68 Average Difference: 0.676 +/- 2.335 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 74 Average Difference: -0.076 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.921 ppm Count: 71 Average Difference: -0.187 +/- 0.909 ppm DATA CS_STAT_INFO CA RMS: 0.770 ppm Count: 71 Average Difference: 0.071 +/- 0.772 ppm DATA CS_STAT_INFO CB RMS: 1.105 ppm Count: 67 Average Difference: -0.070 +/- 1.111 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 68 Average Difference: -0.110 +/- 0.523 ppm ############################################################################ For conformer 109: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.835 2.385 RESID 2 (Q): HA 5.249 5.249 5.029 0.220 RESID 2 (Q): C 175.920 175.920 175.417 0.503 RESID 2 (Q): CA 55.080 55.080 55.700 -0.620 RESID 2 (Q): CB 30.760 30.760 29.570 1.190 RESID 2 (Q): H 8.900 8.900 8.431 0.469 RESID 3 (I): N 115.340 115.340 117.912 -2.572 RESID 3 (I): HA 4.213 4.213 4.790 -0.577 RESID 3 (I): C 172.450 172.450 173.601 -1.151 RESID 3 (I): CA 59.570 59.570 58.637 0.933 RESID 3 (I): CB 42.210 42.210 41.726 0.484 RESID 3 (I): H 8.320 8.320 8.304 0.016 RESID 4 (F): N 118.110 118.110 119.389 -1.279 RESID 4 (F): HA 5.630 5.630 5.282 0.348 RESID 4 (F): C 175.320 175.320 174.955 0.365 RESID 4 (F): CA 55.210 55.210 55.862 -0.652 RESID 4 (F): CB 41.480 41.480 42.268 -0.788 RESID 4 (F): H 8.610 8.610 8.663 -0.053 RESID 5 (V): N 121.000 121.000 121.628 -0.628 RESID 5 (V): HA 4.725 4.725 4.752 -0.027 RESID 5 (V): C 174.870 174.870 174.585 0.285 RESID 5 (V): CA 60.620 60.620 61.179 -0.559 RESID 5 (V): CB 34.230 34.230 34.236 -0.007 RESID 5 (V): H 9.300 9.300 9.180 0.120 RESID 6 (K): N 127.520 127.520 129.655 -2.135 RESID 6 (K): HA 5.367 5.367 5.227 0.140 RESID 6 (K): C 177.140 177.140 176.563 0.577 RESID 6 (K): CA 54.520 54.520 55.067 -0.547 RESID 6 (K): CB 35.050 35.050 35.186 -0.136 RESID 6 (K): H 8.820 8.820 9.160 -0.340 RESID 7 (T): N 115.400 115.400 117.747 -2.347 RESID 7 (T): HA 4.970 4.970 4.612 0.358 RESID 7 (T): C 176.910 176.910 176.315 0.595 RESID 7 (T): CA 60.470 60.470 60.491 -0.021 RESID 7 (T): CB 70.630 70.630 70.046 0.584 RESID 7 (T): H 8.730 8.730 8.234 0.496 RESID 8 (L): N 121.330 121.330 121.440 -0.110 RESID 8 (L): HA 4.310 4.310 4.182 0.128 RESID 8 (L): C 178.800 178.800 177.711 1.089 RESID 8 (L): CA 57.580 57.580 57.717 -0.137 RESID 8 (L): CB 41.970 41.970 41.921 0.049 RESID 8 (L): H 9.100 9.100 9.017 0.083 RESID 9 (T): N 105.590 105.590 108.466 -2.876 RESID 9 (T): HA 4.428 4.428 4.333 0.095 RESID 9 (T): C 175.520 175.520 175.781 -0.261 RESID 9 (T): CA 61.400 61.400 62.175 -0.775 RESID 9 (T): CB 69.140 69.140 70.341 -1.201 RESID 9 (T): H 7.630 7.630 7.614 0.016 RESID 10 (G): N 108.890 108.890 111.247 -2.357 RESID 10 (G): C 174.070 174.070 174.599 -0.529 RESID 10 (G): CA 45.460 45.460 45.134 0.326 RESID 10 (G): H 7.810 7.810 7.912 -0.102 RESID 11 (K): N 121.600 121.600 119.836 1.764 RESID 11 (K): HA 4.361 4.361 4.524 -0.163 RESID 11 (K): C 175.940 175.940 175.333 0.607 RESID 11 (K): CA 56.280 56.280 55.950 0.330 RESID 11 (K): CB 33.200 33.200 33.029 0.171 RESID 11 (K): H 7.280 7.280 7.681 -0.401 RESID 12 (T): N 120.440 120.440 115.036 5.404 RESID 12 (T): HA 5.046 5.046 5.104 -0.058 RESID 12 (T): C 174.320 174.320 173.926 0.394 RESID 12 (T): CA 62.390 62.390 61.435 0.955 RESID 12 (T): CB 69.910 69.910 70.863 -0.953 RESID 12 (T): H 8.650 8.650 8.197 0.453 RESID 13 (I): N 127.110 127.110 125.904 1.206 RESID 13 (I): HA 4.544 4.544 4.480 0.064 RESID 13 (I): C 175.220 175.220 175.427 -0.207 RESID 13 (I): CA 59.980 59.980 60.161 -0.181 RESID 13 (I): CB 40.950 40.950 41.317 -0.367 RESID 13 (I): H 9.450 9.450 8.883 0.567 RESID 14 (T): N 121.520 121.520 123.478 -1.958 RESID 14 (T): HA 4.964 4.964 4.603 0.361 RESID 14 (T): C 173.790 173.790 173.826 -0.036 RESID 14 (T): CA 61.940 61.940 62.282 -0.342 RESID 14 (T): CB 69.650 69.650 69.191 0.459 RESID 14 (T): H 8.710 8.710 8.307 0.403 RESID 15 (L): N 124.800 124.800 127.115 -2.315 RESID 15 (L): HA 4.780 4.780 4.658 0.122 RESID 15 (L): C 174.670 174.670 175.008 -0.338 RESID 15 (L): CA 52.830 52.830 53.450 -0.620 RESID 15 (L): CB 47.070 47.070 44.838 2.232 RESID 15 (L): H 8.710 8.710 8.088 0.622 RESID 16 (E): N 122.160 122.160 122.770 -0.610 RESID 16 (E): HA 4.917 4.917 4.884 0.033 RESID 16 (E): C 175.860 175.860 175.391 0.469 RESID 16 (E): CA 54.820 54.820 53.817 1.003 RESID 16 (E): CB 29.450 29.450 29.300 0.150 RESID 16 (E): H 8.140 8.140 8.531 -0.391 RESID 17 (V): N 117.210 117.210 118.955 -1.745 RESID 17 (V): HA 4.714 4.714 4.678 0.036 RESID 17 (V): C 174.160 174.160 174.612 -0.452 RESID 17 (V): CA 58.430 58.430 59.683 -1.253 RESID 17 (V): CB 36.400 36.400 35.142 1.258 RESID 17 (V): H 8.900 8.900 8.414 0.486 RESID 18 (E): N 118.990 118.990 123.092 -4.102 RESID 18 (E): HA 5.079 5.079 4.794 0.285 RESID 18 (E): C 176.160 176.160 176.113 0.047 RESID 18 (E): CA 52.720 52.720 52.983 -0.263 RESID 18 (E): CB 30.310 30.310 30.288 0.021 RESID 18 (E): H 8.640 8.640 8.876 -0.236 RESID 19 (P): HA 4.141 4.141 4.165 -0.024 RESID 19 (P): C 175.310 175.310 178.549 -3.239 RESID 19 (P): CA 65.470 65.470 65.942 -0.472 RESID 19 (P): CB 31.950 31.950 31.916 0.034 RESID 20 (S): N 103.400 103.400 111.977 -8.577 RESID 20 (S): HA 4.370 4.370 4.137 0.233 RESID 20 (S): C 174.660 174.660 174.955 -0.295 RESID 20 (S): CA 57.400 57.400 59.953 -2.553 RESID 20 (S): CB 63.370 63.370 62.739 0.631 RESID 20 (S): H 7.040 7.040 8.199 -1.159 RESID 21 (D): N 123.480 123.480 123.655 -0.175 RESID 21 (D): HA 4.695 4.695 4.740 -0.045 RESID 21 (D): C 176.360 176.360 175.728 0.632 RESID 21 (D): CA 55.700 55.700 54.966 0.734 RESID 21 (D): CB 40.800 40.800 41.507 -0.707 RESID 21 (D): H 8.030 8.030 7.673 0.357 RESID 22 (T): N 108.800 108.800 113.545 -4.745 RESID 22 (T): HA 4.920 4.920 4.498 0.422 RESID 22 (T): C 176.750 176.750 176.025 0.725 RESID 22 (T): CA 59.690 59.690 61.938 -2.248 RESID 22 (T): CB 71.200 71.200 69.752 1.448 RESID 22 (T): H 7.900 7.900 8.342 -0.442 RESID 23 (I): N 121.190 121.190 123.057 -1.867 RESID 23 (I): HA 3.657 3.657 3.798 -0.141 RESID 23 (I): C 179.040 179.040 177.466 1.574 RESID 23 (I): CA 62.260 62.260 62.717 -0.457 RESID 23 (I): CB 34.350 34.350 36.530 -2.180 RESID 23 (I): H 8.560 8.560 8.439 0.121 RESID 24 (E): N 120.830 120.830 120.982 -0.152 RESID 24 (E): HA 3.917 3.917 3.889 0.028 RESID 24 (E): C 178.640 178.640 178.447 0.193 RESID 24 (E): CA 60.220 60.220 60.041 0.180 RESID 24 (E): CB 28.280 28.280 29.479 -1.199 RESID 24 (E): H 9.760 9.760 8.639 1.121 RESID 25 (N): N 120.570 120.570 118.230 2.340 RESID 25 (N): HA 4.525 4.525 4.474 0.051 RESID 25 (N): C 178.380 178.380 177.942 0.438 RESID 25 (N): CA 56.060 56.060 56.254 -0.194 RESID 25 (N): CB 38.450 38.450 38.586 -0.136 RESID 25 (N): H 7.920 7.920 7.504 0.416 RESID 26 (V): N 121.710 121.710 121.007 0.703 RESID 26 (V): HA 3.397 3.397 3.691 -0.294 RESID 26 (V): C 177.950 177.950 177.606 0.344 RESID 26 (V): CA 67.660 67.660 66.091 1.569 RESID 26 (V): CB 30.840 30.840 31.330 -0.490 RESID 26 (V): H 8.070 8.070 7.968 0.102 RESID 27 (K): N 118.860 118.860 119.723 -0.863 RESID 27 (K): HA 4.580 4.580 4.163 0.417 RESID 27 (K): C 180.550 180.550 179.153 1.397 RESID 27 (K): CA 59.250 59.250 59.777 -0.527 RESID 27 (K): CB 33.730 33.730 32.192 1.538 RESID 27 (K): H 8.560 8.560 8.465 0.095 RESID 28 (A): N 123.440 123.440 122.455 0.985 RESID 28 (A): HA 4.160 4.160 4.025 0.135 RESID 28 (A): C 180.300 180.300 179.038 1.262 RESID 28 (A): CA 55.370 55.370 55.103 0.267 RESID 28 (A): CB 17.710 17.710 18.346 -0.636 RESID 28 (A): H 8.060 8.060 8.481 -0.421 RESID 29 (K): N 119.940 119.940 120.124 -0.184 RESID 29 (K): HA 4.207 4.207 3.870 0.337 RESID 29 (K): C 180.320 180.320 179.184 1.136 RESID 29 (K): CA 59.650 59.650 59.547 0.103 RESID 29 (K): CB 33.290 33.290 32.270 1.020 RESID 29 (K): H 7.850 7.850 7.880 -0.030 RESID 30 (I): N 121.080 121.080 119.435 1.645 RESID 30 (I): HA 3.507 3.507 3.556 -0.049 RESID 30 (I): C 178.310 178.310 177.531 0.779 RESID 30 (I): CA 66.150 66.150 65.490 0.660 RESID 30 (I): CB 36.800 36.800 37.776 -0.976 RESID 30 (I): H 8.280 8.280 8.326 -0.046 RESID 31 (Q): N 123.490 123.490 119.798 3.692 RESID 31 (Q): HA 3.829 3.829 4.025 -0.196 RESID 31 (Q): C 178.890 178.890 178.385 0.505 RESID 31 (Q): CA 60.000 60.000 58.965 1.035 RESID 31 (Q): CB 27.720 27.720 28.431 -0.711 RESID 31 (Q): H 8.580 8.580 7.968 0.612 RESID 32 (D): N 119.360 119.360 118.620 0.740 RESID 32 (D): HA 4.354 4.354 4.463 -0.109 RESID 32 (D): C 177.250 177.250 177.453 -0.203 RESID 32 (D): CA 57.190 57.190 56.343 0.847 RESID 32 (D): CB 40.580 40.580 40.835 -0.255 RESID 32 (D): H 8.010 8.010 8.327 -0.317 RESID 33 (K): N 115.130 115.130 117.870 -2.740 RESID 33 (K): HA 4.337 4.337 4.445 -0.108 RESID 33 (K): C 177.870 177.870 177.564 0.306 RESID 33 (K): CA 58.050 58.050 57.501 0.549 RESID 33 (K): CB 34.170 34.170 33.602 0.568 RESID 33 (K): H 7.430 7.430 7.614 -0.184 RESID 34 (E): N 113.870 113.870 116.023 -2.153 RESID 34 (E): HA 4.625 4.625 4.492 0.133 RESID 34 (E): C 177.840 177.840 176.955 0.885 RESID 34 (E): CA 55.170 55.170 56.223 -1.053 RESID 34 (E): CB 32.660 32.660 31.866 0.794 RESID 34 (E): H 8.740 8.740 7.966 0.774 RESID 35 (G): N 108.650 108.650 108.136 0.514 RESID 35 (G): C 173.960 173.960 173.913 0.047 RESID 35 (G): CA 46.080 46.080 45.155 0.925 RESID 35 (G): H 8.530 8.530 7.947 0.583 RESID 36 (I): N 119.880 119.880 121.268 -1.388 RESID 36 (I): HA 4.445 4.445 4.361 0.084 RESID 36 (I): C 173.590 173.590 173.834 -0.244 RESID 36 (I): CA 57.750 57.750 57.813 -0.063 RESID 36 (I): CB 40.580 40.580 39.258 1.322 RESID 36 (I): H 6.150 6.150 7.444 -1.294 RESID 37 (P): HA 4.634 4.634 4.535 0.099 RESID 37 (P): C 176.940 176.940 176.145 0.795 RESID 37 (P): CA 61.660 61.660 61.972 -0.312 RESID 37 (P): CB 31.850 31.850 31.397 0.453 RESID 38 (P): HA 4.117 4.117 4.080 0.037 RESID 38 (P): C 178.320 178.320 178.398 -0.078 RESID 38 (P): CA 66.260 66.260 66.036 0.224 RESID 38 (P): CB 32.890 32.890 31.827 1.063 RESID 39 (D): N 113.380 113.380 114.945 -1.565 RESID 39 (D): HA 4.430 4.430 4.332 0.098 RESID 39 (D): C 177.090 177.090 177.490 -0.400 RESID 39 (D): CA 55.640 55.640 56.900 -1.260 RESID 39 (D): CB 39.540 39.540 40.351 -0.811 RESID 39 (D): H 8.550 8.550 8.722 -0.172 RESID 40 (Q): N 116.780 116.780 116.399 0.381 RESID 40 (Q): HA 4.464 4.464 4.439 0.025 RESID 40 (Q): C 175.380 175.380 175.098 0.282 RESID 40 (Q): CA 55.640 55.640 54.979 0.661 RESID 40 (Q): CB 30.140 30.140 28.689 1.451 RESID 40 (Q): H 7.820 7.820 7.666 0.154 RESID 41 (Q): N 117.720 117.720 118.832 -1.112 RESID 41 (Q): HA 4.244 4.244 5.227 -0.983 RESID 41 (Q): C 176.300 176.300 175.044 1.256 RESID 41 (Q): CA 56.470 56.470 54.821 1.649 RESID 41 (Q): CB 31.650 31.650 31.754 -0.104 RESID 41 (Q): H 7.480 7.480 7.441 0.039 RESID 42 (R): N 122.680 122.680 122.501 0.179 RESID 42 (R): HA 4.500 4.500 4.692 -0.192 RESID 42 (R): C 174.050 174.050 174.524 -0.474 RESID 42 (R): CA 55.050 55.050 53.810 1.240 RESID 42 (R): CB 31.750 31.750 33.017 -1.267 RESID 42 (R): H 8.530 8.530 8.573 -0.043 RESID 43 (L): N 124.040 124.040 123.010 1.030 RESID 43 (L): C 175.290 175.290 175.390 -0.100 RESID 43 (L): CA 52.980 52.980 54.378 -1.398 RESID 43 (L): CB 45.790 45.790 44.929 0.861 RESID 43 (L): H 8.820 8.820 8.677 0.143 RESID 44 (I): N 121.920 121.920 121.289 0.631 RESID 44 (I): HA 4.992 4.992 5.003 -0.011 RESID 44 (I): C 176.060 176.060 174.312 1.748 RESID 44 (I): CA 58.980 58.980 60.333 -1.353 RESID 44 (I): CB 41.420 41.420 41.390 0.030 RESID 44 (I): H 9.030 9.030 7.892 1.138 RESID 45 (F): N 125.390 125.390 127.973 -2.583 RESID 45 (F): HA 5.045 5.045 4.846 0.199 RESID 45 (F): C 174.470 174.470 174.760 -0.290 RESID 45 (F): CA 57.020 57.020 55.521 1.499 RESID 45 (F): CB 43.760 43.760 42.873 0.887 RESID 45 (F): H 8.830 8.830 8.319 0.511 RESID 46 (A): N 132.200 132.200 130.054 2.146 RESID 46 (A): HA 3.690 3.690 3.684 0.006 RESID 46 (A): C 177.290 177.290 177.480 -0.190 RESID 46 (A): CA 52.540 52.540 52.865 -0.325 RESID 46 (A): CB 16.570 16.570 16.650 -0.080 RESID 46 (A): H 8.810 8.810 8.728 0.082 RESID 47 (G): N 102.340 102.340 104.453 -2.113 RESID 47 (G): C 173.810 173.810 174.071 -0.261 RESID 47 (G): CA 45.350 45.350 45.540 -0.190 RESID 47 (G): H 8.130 8.130 8.508 -0.378 RESID 48 (K): N 121.570 121.570 119.734 1.836 RESID 48 (K): HA 4.622 4.622 4.592 0.030 RESID 48 (K): C 174.700 174.700 175.715 -1.015 RESID 48 (K): CA 54.550 54.550 54.849 -0.299 RESID 48 (K): CB 34.530 34.530 35.073 -0.543 RESID 48 (K): H 7.980 7.980 7.822 0.158 RESID 49 (Q): N 122.410 122.410 121.518 0.892 RESID 49 (Q): HA 4.560 4.560 4.633 -0.073 RESID 49 (Q): C 175.670 175.670 175.880 -0.210 RESID 49 (Q): CA 55.740 55.740 56.320 -0.580 RESID 49 (Q): CB 29.000 29.000 29.753 -0.753 RESID 49 (Q): H 8.600 8.600 8.515 0.085 RESID 50 (L): N 125.520 125.520 125.239 0.281 RESID 50 (L): HA 4.090 4.090 4.059 0.031 RESID 50 (L): C 176.660 176.660 175.387 1.273 RESID 50 (L): CA 54.240 54.240 53.775 0.465 RESID 50 (L): CB 41.570 41.570 42.209 -0.639 RESID 50 (L): H 8.530 8.530 8.368 0.162 RESID 51 (E): N 122.940 122.940 123.763 -0.823 RESID 51 (E): HA 4.488 4.488 4.431 0.057 RESID 51 (E): C 175.870 175.870 177.364 -1.494 RESID 51 (E): CA 55.960 55.960 55.743 0.217 RESID 51 (E): CB 31.570 31.570 31.273 0.297 RESID 51 (E): H 8.400 8.400 8.083 0.317 RESID 52 (D): N 120.030 120.030 125.572 -5.542 RESID 52 (D): HA 4.359 4.359 4.355 0.004 RESID 52 (D): C 177.330 177.330 177.789 -0.459 RESID 52 (D): CA 56.960 56.960 57.907 -0.947 RESID 52 (D): CB 40.850 40.850 40.659 0.191 RESID 52 (D): H 8.160 8.160 8.753 -0.593 RESID 53 (G): N 106.660 106.660 104.339 2.321 RESID 53 (G): C 174.870 174.870 174.219 0.651 RESID 53 (G): CA 45.170 45.170 44.815 0.355 RESID 53 (G): H 9.390 9.390 8.539 0.851 RESID 54 (R): N 119.050 119.050 121.093 -2.043 RESID 54 (R): HA 4.695 4.695 4.739 -0.044 RESID 54 (R): C 175.350 175.350 175.815 -0.465 RESID 54 (R): CA 54.390 54.390 54.646 -0.256 RESID 54 (R): CB 32.650 32.650 32.113 0.537 RESID 54 (R): H 7.460 7.460 7.400 0.060 RESID 55 (T): N 108.400 108.400 115.374 -6.974 RESID 55 (T): HA 5.240 5.240 4.498 0.742 RESID 55 (T): C 176.560 176.560 175.782 0.778 RESID 55 (T): CA 59.690 59.690 62.034 -2.344 RESID 55 (T): CB 72.260 72.260 69.888 2.372 RESID 55 (T): H 8.730 8.730 8.837 -0.107 RESID 56 (L): N 117.920 117.920 121.833 -3.913 RESID 56 (L): HA 4.060 4.060 4.073 -0.013 RESID 56 (L): C 180.810 180.810 178.353 2.457 RESID 56 (L): CA 58.710 58.710 58.832 -0.122 RESID 56 (L): CB 40.370 40.370 42.054 -1.684 RESID 56 (L): H 8.140 8.140 8.932 -0.792 RESID 57 (S): N 113.330 113.330 113.495 -0.165 RESID 57 (S): HA 4.370 4.370 4.290 0.080 RESID 57 (S): C 178.310 178.310 176.602 1.708 RESID 57 (S): CA 61.080 61.080 61.636 -0.556 RESID 57 (S): CB 62.530 62.530 62.700 -0.170 RESID 57 (S): H 8.470 8.470 7.925 0.545 RESID 58 (D): N 124.190 124.190 122.886 1.304 RESID 58 (D): HA 4.296 4.296 4.231 0.065 RESID 58 (D): C 177.400 177.400 177.390 0.010 RESID 58 (D): CA 57.180 57.180 56.966 0.214 RESID 58 (D): CB 40.100 40.100 40.437 -0.337 RESID 58 (D): H 7.930 7.930 7.700 0.230 RESID 59 (Y): N 115.510 115.510 115.605 -0.095 RESID 59 (Y): HA 4.670 4.670 4.650 0.020 RESID 59 (Y): C 174.700 174.700 175.051 -0.351 RESID 59 (Y): CA 58.250 58.250 56.949 1.301 RESID 59 (Y): CB 40.070 40.070 37.534 2.536 RESID 59 (Y): H 7.250 7.250 7.307 -0.057 RESID 60 (N): N 115.900 115.900 117.323 -1.423 RESID 60 (N): HA 4.355 4.355 4.315 0.040 RESID 60 (N): C 174.340 174.340 174.704 -0.364 RESID 60 (N): CA 54.120 54.120 54.306 -0.186 RESID 60 (N): CB 37.410 37.410 37.725 -0.315 RESID 60 (N): H 8.150 8.150 7.781 0.369 RESID 61 (I): N 118.600 118.600 119.938 -1.338 RESID 61 (I): HA 3.393 3.393 3.782 -0.389 RESID 61 (I): C 174.610 174.610 175.339 -0.729 RESID 61 (I): CA 62.420 62.420 62.310 0.110 RESID 61 (I): CB 36.740 36.740 37.355 -0.615 RESID 61 (I): H 7.250 7.250 7.536 -0.286 RESID 62 (Q): N 124.740 124.740 127.043 -2.303 RESID 62 (Q): HA 4.506 4.506 4.487 0.019 RESID 62 (Q): C 175.970 175.970 176.026 -0.056 RESID 62 (Q): CA 53.660 53.660 54.421 -0.761 RESID 62 (Q): CB 31.650 31.650 30.294 1.356 RESID 62 (Q): H 7.610 7.610 8.231 -0.621 RESID 63 (K): N 120.300 120.300 126.697 -6.397 RESID 63 (K): HA 4.001 4.001 3.760 0.241 RESID 63 (K): C 175.810 175.810 176.519 -0.709 RESID 63 (K): CA 57.790 57.790 58.273 -0.483 RESID 63 (K): CB 32.650 32.650 31.630 1.020 RESID 63 (K): H 8.490 8.490 8.835 -0.345 RESID 64 (E): N 113.950 113.950 118.132 -4.182 RESID 64 (E): HA 3.465 3.465 3.966 -0.501 RESID 64 (E): C 175.250 175.250 175.516 -0.266 RESID 64 (E): CA 57.890 57.890 57.842 0.048 RESID 64 (E): CB 25.900 25.900 28.433 -2.533 RESID 64 (E): H 9.280 9.280 8.821 0.459 RESID 65 (S): N 114.730 114.730 114.213 0.517 RESID 65 (S): HA 4.640 4.640 4.422 0.218 RESID 65 (S): C 172.160 172.160 173.710 -1.550 RESID 65 (S): CA 60.890 60.890 60.164 0.726 RESID 65 (S): CB 64.910 64.910 63.960 0.950 RESID 65 (S): H 7.670 7.670 7.730 -0.060 RESID 66 (T): N 117.110 117.110 116.225 0.885 RESID 66 (T): HA 5.270 5.270 5.125 0.145 RESID 66 (T): C 173.950 173.950 173.308 0.642 RESID 66 (T): CA 62.340 62.340 61.537 0.803 RESID 66 (T): CB 70.080 70.080 71.257 -1.177 RESID 66 (T): H 8.730 8.730 8.232 0.498 RESID 67 (L): N 127.110 127.110 125.489 1.621 RESID 67 (L): HA 5.060 5.060 4.843 0.217 RESID 67 (L): C 175.770 175.770 175.876 -0.106 RESID 67 (L): CA 53.900 53.900 53.145 0.755 RESID 67 (L): CB 44.260 44.260 44.591 -0.331 RESID 67 (L): H 9.410 9.410 8.559 0.851 RESID 68 (H): N 118.380 118.380 119.889 -1.509 RESID 68 (H): HA 5.240 5.240 5.238 0.002 RESID 68 (H): C 173.150 173.150 175.426 -2.276 RESID 68 (H): CA 55.000 55.000 53.722 1.278 RESID 68 (H): CB 30.530 30.530 29.250 1.280 RESID 68 (H): H 9.230 9.230 8.238 0.992 RESID 69 (L): N 124.460 124.460 126.733 -2.273 RESID 69 (L): HA 5.190 5.190 4.248 0.942 RESID 69 (L): C 175.270 175.270 175.175 0.095 RESID 69 (L): CA 53.890 53.890 55.834 -1.944 RESID 69 (L): CB 44.380 44.380 41.855 2.525 RESID 69 (L): H 8.340 8.340 7.905 0.435 RESID 70 (V): N 126.940 126.940 127.475 -0.535 RESID 70 (V): HA 4.350 4.350 4.336 0.014 RESID 70 (V): C 174.000 174.000 174.823 -0.823 RESID 70 (V): CA 60.800 60.800 61.940 -1.140 RESID 70 (V): CB 34.910 34.910 33.442 1.468 RESID 70 (V): H 9.200 9.200 8.538 0.662 RESID 71 (L): N 123.130 123.130 126.592 -3.462 RESID 71 (L): HA 5.060 5.060 5.105 -0.045 RESID 71 (L): C 177.830 177.830 176.718 1.112 RESID 71 (L): CA 53.940 53.940 53.561 0.379 RESID 71 (L): CB 42.850 42.850 43.357 -0.507 RESID 71 (L): H 8.120 8.120 8.510 -0.390 RESID 72 (R): N 123.490 123.490 125.942 -2.452 RESID 72 (R): HA 4.301 4.301 4.660 -0.359 RESID 72 (R): C 175.350 175.350 175.336 0.014 RESID 72 (R): CA 55.610 55.610 54.028 1.582 RESID 72 (R): CB 31.350 31.350 32.732 -1.382 RESID 72 (R): H 8.580 8.580 8.324 0.256 N HA C CA CB H RESID 3 (I): -2.572 -0.577 -1.151 0.933 0.484 0.016 RESID 4 (F): -1.279 0.348 0.365 -0.652 -0.788 -0.053 RESID 5 (V): -0.628 -0.027 0.285 -0.559 -0.007 0.120 RESID 6 (K): -2.135 0.140 0.577 -0.547 -0.136 -0.340 RESID 7 (T): -2.347 0.358 0.595 -0.021 0.584 0.496 RESID 8 (L): -0.110 0.128 1.089 -0.137 0.049 0.083 RESID 9 (T): -2.876 0.095 -0.261 -0.775 -1.201 0.016 RESID 10 (G): -2.357 ----- -0.529 0.326 ----- -0.102 RESID 11 (K): 1.764 -0.163 0.607 0.330 0.171 -0.401 RESID 12 (T): 5.404 -0.058 0.394 0.955 -0.953 0.453 RESID 13 (I): 1.206 0.064 -0.207 -0.181 -0.367 0.567 RESID 14 (T): -1.958 0.361 -0.036 -0.342 0.459 0.403 RESID 15 (L): -2.315 0.122 -0.338 -0.620 2.232 0.622 RESID 16 (E): -0.610 0.033 0.469 1.003 0.150 -0.391 RESID 17 (V): -1.745 0.036 -0.452 -1.253 1.258 0.486 RESID 18 (E): -4.102 0.285 0.047 -0.263 0.021 -0.236 RESID 19 (P): ----- -0.024 -3.239 -0.472 0.034 ----- RESID 20 (S): -8.577 0.233 -0.295 -2.553 0.631 -1.159 RESID 21 (D): -0.175 -0.045 0.632 0.734 -0.707 0.357 RESID 22 (T): -4.745 0.422 0.725 -2.248 1.448 -0.442 RESID 23 (I): -1.867 -0.141 1.574 -0.457 -2.180 0.121 RESID 24 (E): -0.152 0.028 0.193 0.180 -1.199 1.121 RESID 25 (N): 2.340 0.051 0.438 -0.194 -0.136 0.416 RESID 26 (V): 0.703 -0.294 0.344 1.569 -0.490 0.102 RESID 27 (K): -0.863 0.417 1.397 -0.527 1.538 0.095 RESID 28 (A): 0.985 0.135 1.262 0.267 -0.636 -0.421 RESID 29 (K): -0.184 0.337 1.136 0.103 1.020 -0.030 RESID 30 (I): 1.645 -0.049 0.779 0.660 -0.976 -0.046 RESID 31 (Q): 3.692 -0.196 0.505 1.035 -0.711 0.612 RESID 32 (D): 0.740 -0.109 -0.203 0.847 -0.255 -0.317 RESID 33 (K): -2.740 -0.108 0.306 0.549 0.568 -0.184 RESID 34 (E): -2.153 0.133 0.885 -1.053 0.794 0.774 RESID 35 (G): 0.514 ----- 0.047 0.925 ----- 0.583 RESID 36 (I): -1.388 0.084 -0.244 -0.063 1.322 -1.294 RESID 37 (P): ----- 0.099 0.795 -0.312 0.453 ----- RESID 38 (P): ----- 0.037 -0.078 0.224 1.063 ----- RESID 39 (D): -1.565 0.098 -0.400 -1.260 -0.811 -0.172 RESID 40 (Q): 0.381 0.025 0.282 0.661 1.451 0.154 RESID 41 (Q): -1.112 -0.983 1.256 1.649 -0.104 0.039 RESID 42 (R): 0.179 -0.192 -0.474 1.240 -1.267 -0.043 RESID 43 (L): 1.030 ----- -0.100 -1.398 0.861 0.143 RESID 44 (I): 0.631 -0.011 1.748 -1.353 0.030 1.138 RESID 45 (F): -2.583 0.199 -0.290 1.499 0.887 0.511 RESID 46 (A): 2.146 0.006 -0.190 -0.325 -0.080 0.082 RESID 47 (G): -2.113 ----- -0.261 -0.190 ----- -0.378 RESID 48 (K): 1.836 0.030 -1.015 -0.299 -0.543 0.158 RESID 49 (Q): 0.892 -0.073 -0.210 -0.580 -0.753 0.085 RESID 50 (L): 0.281 0.031 1.273 0.465 -0.639 0.162 RESID 51 (E): -0.823 0.057 -1.494 0.217 0.297 0.317 RESID 52 (D): -5.542 0.004 -0.459 -0.947 0.191 -0.593 RESID 53 (G): 2.321 ----- 0.651 0.355 ----- 0.851 RESID 54 (R): -2.043 -0.044 -0.465 -0.256 0.537 0.060 RESID 55 (T): -6.974 0.742 0.778 -2.344 2.372 -0.107 RESID 56 (L): -3.913 -0.013 2.457 -0.122 -1.684 -0.792 RESID 57 (S): -0.165 0.080 1.708 -0.556 -0.170 0.545 RESID 58 (D): 1.304 0.065 0.010 0.214 -0.337 0.230 RESID 59 (Y): -0.095 0.020 -0.351 1.301 2.536 -0.057 RESID 60 (N): -1.423 0.040 -0.364 -0.186 -0.315 0.369 RESID 61 (I): -1.338 -0.389 -0.729 0.110 -0.615 -0.286 RESID 62 (Q): -2.303 0.019 -0.056 -0.761 1.356 -0.621 RESID 63 (K): -6.397 0.241 -0.709 -0.483 1.020 -0.345 RESID 64 (E): -4.182 -0.501 -0.266 0.048 -2.533 0.459 RESID 65 (S): 0.517 0.218 -1.550 0.726 0.950 -0.060 RESID 66 (T): 0.885 0.145 0.642 0.803 -1.177 0.498 RESID 67 (L): 1.621 0.217 -0.106 0.755 -0.331 0.851 RESID 68 (H): -1.509 0.002 -2.276 1.278 1.280 0.992 RESID 69 (L): -2.273 0.942 0.095 -1.944 2.525 0.435 RESID 70 (V): -0.535 0.014 -0.823 -1.140 1.468 0.662 RESID 71 (L): -3.462 -0.045 1.112 0.379 -0.507 -0.390 RESID 72 (R): -2.452 -0.359 0.014 1.582 -1.382 0.256 DATA CS_STAT_INFO N RMS: 2.626 ppm Count: 68 Average Difference: 0.960 +/- 2.462 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 74 Average Difference: -0.062 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.909 ppm Count: 71 Average Difference: -0.118 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 71 Average Difference: 0.057 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 67 Average Difference: -0.138 +/- 1.078 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 68 Average Difference: -0.112 +/- 0.483 ppm ############################################################################ For conformer 110: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 124.142 -0.922 RESID 2 (Q): HA 5.249 5.249 4.434 0.815 RESID 2 (Q): C 175.920 175.920 174.786 1.134 RESID 2 (Q): CA 55.080 55.080 56.082 -1.002 RESID 2 (Q): CB 30.760 30.760 29.534 1.226 RESID 2 (Q): H 8.900 8.900 8.522 0.378 RESID 3 (I): N 115.340 115.340 118.733 -3.393 RESID 3 (I): HA 4.213 4.213 4.056 0.157 RESID 3 (I): C 172.450 172.450 173.253 -0.803 RESID 3 (I): CA 59.570 59.570 59.739 -0.169 RESID 3 (I): CB 42.210 42.210 41.628 0.582 RESID 3 (I): H 8.320 8.320 7.331 0.989 RESID 4 (F): N 118.110 118.110 118.821 -0.711 RESID 4 (F): HA 5.630 5.630 5.288 0.342 RESID 4 (F): C 175.320 175.320 174.995 0.325 RESID 4 (F): CA 55.210 55.210 55.594 -0.384 RESID 4 (F): CB 41.480 41.480 42.830 -1.350 RESID 4 (F): H 8.610 8.610 7.740 0.870 RESID 5 (V): N 121.000 121.000 120.779 0.221 RESID 5 (V): HA 4.725 4.725 4.592 0.133 RESID 5 (V): C 174.870 174.870 174.748 0.122 RESID 5 (V): CA 60.620 60.620 61.306 -0.686 RESID 5 (V): CB 34.230 34.230 33.955 0.275 RESID 5 (V): H 9.300 9.300 8.676 0.624 RESID 6 (K): N 127.520 127.520 129.770 -2.250 RESID 6 (K): HA 5.367 5.367 4.621 0.746 RESID 6 (K): C 177.140 177.140 176.015 1.125 RESID 6 (K): CA 54.520 54.520 55.946 -1.426 RESID 6 (K): CB 35.050 35.050 34.518 0.532 RESID 6 (K): H 8.820 8.820 8.903 -0.083 RESID 7 (T): N 115.400 115.400 116.666 -1.266 RESID 7 (T): HA 4.970 4.970 4.508 0.462 RESID 7 (T): C 176.910 176.910 175.902 1.008 RESID 7 (T): CA 60.470 60.470 60.511 -0.042 RESID 7 (T): CB 70.630 70.630 70.700 -0.070 RESID 7 (T): H 8.730 8.730 8.404 0.326 RESID 8 (L): N 121.330 121.330 123.038 -1.708 RESID 8 (L): HA 4.310 4.310 4.240 0.070 RESID 8 (L): C 178.800 178.800 177.735 1.065 RESID 8 (L): CA 57.580 57.580 57.486 0.094 RESID 8 (L): CB 41.970 41.970 41.837 0.133 RESID 8 (L): H 9.100 9.100 8.342 0.758 RESID 9 (T): N 105.590 105.590 109.029 -3.439 RESID 9 (T): HA 4.428 4.428 4.246 0.182 RESID 9 (T): C 175.520 175.520 175.447 0.073 RESID 9 (T): CA 61.400 61.400 63.083 -1.683 RESID 9 (T): CB 69.140 69.140 69.019 0.121 RESID 9 (T): H 7.630 7.630 8.006 -0.376 RESID 10 (G): N 108.890 108.890 110.774 -1.884 RESID 10 (G): C 174.070 174.070 173.827 0.243 RESID 10 (G): CA 45.460 45.460 44.606 0.854 RESID 10 (G): H 7.810 7.810 7.924 -0.114 RESID 11 (K): N 121.600 121.600 122.598 -0.998 RESID 11 (K): HA 4.361 4.361 4.496 -0.135 RESID 11 (K): C 175.940 175.940 176.274 -0.334 RESID 11 (K): CA 56.280 56.280 55.392 0.888 RESID 11 (K): CB 33.200 33.200 33.451 -0.251 RESID 11 (K): H 7.280 7.280 7.970 -0.690 RESID 12 (T): N 120.440 120.440 118.986 1.454 RESID 12 (T): HA 5.046 5.046 4.830 0.216 RESID 12 (T): C 174.320 174.320 174.173 0.147 RESID 12 (T): CA 62.390 62.390 62.346 0.044 RESID 12 (T): CB 69.910 69.910 70.097 -0.188 RESID 12 (T): H 8.650 8.650 8.579 0.071 RESID 13 (I): N 127.110 127.110 126.247 0.863 RESID 13 (I): HA 4.544 4.544 4.446 0.098 RESID 13 (I): C 175.220 175.220 174.778 0.442 RESID 13 (I): CA 59.980 59.980 60.726 -0.746 RESID 13 (I): CB 40.950 40.950 40.843 0.107 RESID 13 (I): H 9.450 9.450 9.109 0.341 RESID 14 (T): N 121.520 121.520 123.261 -1.741 RESID 14 (T): HA 4.964 4.964 4.750 0.214 RESID 14 (T): C 173.790 173.790 174.137 -0.347 RESID 14 (T): CA 61.940 61.940 62.097 -0.157 RESID 14 (T): CB 69.650 69.650 69.662 -0.012 RESID 14 (T): H 8.710 8.710 8.529 0.181 RESID 15 (L): N 124.800 124.800 126.909 -2.109 RESID 15 (L): HA 4.780 4.780 4.668 0.112 RESID 15 (L): C 174.670 174.670 175.712 -1.042 RESID 15 (L): CA 52.830 52.830 53.685 -0.855 RESID 15 (L): CB 47.070 47.070 45.205 1.865 RESID 15 (L): H 8.710 8.710 8.328 0.382 RESID 16 (E): N 122.160 122.160 123.125 -0.965 RESID 16 (E): HA 4.917 4.917 4.487 0.430 RESID 16 (E): C 175.860 175.860 175.800 0.060 RESID 16 (E): CA 54.820 54.820 55.377 -0.557 RESID 16 (E): CB 29.450 29.450 30.453 -1.002 RESID 16 (E): H 8.140 8.140 8.551 -0.411 RESID 17 (V): N 117.210 117.210 120.724 -3.514 RESID 17 (V): HA 4.714 4.714 4.973 -0.259 RESID 17 (V): C 174.160 174.160 175.291 -1.131 RESID 17 (V): CA 58.430 58.430 58.725 -0.295 RESID 17 (V): CB 36.400 36.400 35.583 0.818 RESID 17 (V): H 8.900 8.900 7.998 0.902 RESID 18 (E): N 118.990 118.990 119.988 -0.998 RESID 18 (E): HA 5.079 5.079 4.840 0.239 RESID 18 (E): C 176.160 176.160 174.849 1.311 RESID 18 (E): CA 52.720 52.720 52.629 0.091 RESID 18 (E): CB 30.310 30.310 31.097 -0.787 RESID 18 (E): H 8.640 8.640 8.178 0.462 RESID 19 (P): HA 4.141 4.141 4.225 -0.084 RESID 19 (P): C 175.310 175.310 177.832 -2.522 RESID 19 (P): CA 65.470 65.470 65.391 0.078 RESID 19 (P): CB 31.950 31.950 31.896 0.054 RESID 20 (S): N 103.400 103.400 109.478 -6.078 RESID 20 (S): HA 4.370 4.370 4.335 0.035 RESID 20 (S): C 174.660 174.660 174.741 -0.081 RESID 20 (S): CA 57.400 57.400 58.503 -1.103 RESID 20 (S): CB 63.370 63.370 63.145 0.225 RESID 20 (S): H 7.040 7.040 7.824 -0.784 RESID 21 (D): N 123.480 123.480 125.176 -1.696 RESID 21 (D): HA 4.695 4.695 4.656 0.039 RESID 21 (D): C 176.360 176.360 176.008 0.352 RESID 21 (D): CA 55.700 55.700 55.529 0.171 RESID 21 (D): CB 40.800 40.800 41.620 -0.820 RESID 21 (D): H 8.030 8.030 8.170 -0.140 RESID 22 (T): N 108.800 108.800 112.828 -4.028 RESID 22 (T): HA 4.920 4.920 4.388 0.532 RESID 22 (T): C 176.750 176.750 175.615 1.135 RESID 22 (T): CA 59.690 59.690 61.691 -2.001 RESID 22 (T): CB 71.200 71.200 69.965 1.235 RESID 22 (T): H 7.900 7.900 8.266 -0.366 RESID 23 (I): N 121.190 121.190 121.812 -0.622 RESID 23 (I): HA 3.657 3.657 3.949 -0.292 RESID 23 (I): C 179.040 179.040 177.703 1.337 RESID 23 (I): CA 62.260 62.260 61.298 0.962 RESID 23 (I): CB 34.350 34.350 36.630 -2.280 RESID 23 (I): H 8.560 8.560 8.976 -0.416 RESID 24 (E): N 120.830 120.830 120.965 -0.135 RESID 24 (E): HA 3.917 3.917 3.862 0.055 RESID 24 (E): C 178.640 178.640 178.529 0.111 RESID 24 (E): CA 60.220 60.220 60.223 -0.003 RESID 24 (E): CB 28.280 28.280 29.446 -1.166 RESID 24 (E): H 9.760 9.760 8.653 1.107 RESID 25 (N): N 120.570 120.570 117.416 3.154 RESID 25 (N): HA 4.525 4.525 4.523 0.002 RESID 25 (N): C 178.380 178.380 177.860 0.520 RESID 25 (N): CA 56.060 56.060 55.843 0.217 RESID 25 (N): CB 38.450 38.450 38.702 -0.252 RESID 25 (N): H 7.920 7.920 7.539 0.381 RESID 26 (V): N 121.710 121.710 120.343 1.367 RESID 26 (V): HA 3.397 3.397 3.787 -0.390 RESID 26 (V): C 177.950 177.950 177.261 0.689 RESID 26 (V): CA 67.660 67.660 64.824 2.836 RESID 26 (V): CB 30.840 30.840 31.619 -0.778 RESID 26 (V): H 8.070 8.070 7.690 0.380 RESID 27 (K): N 118.860 118.860 120.342 -1.482 RESID 27 (K): HA 4.580 4.580 4.298 0.282 RESID 27 (K): C 180.550 180.550 178.829 1.721 RESID 27 (K): CA 59.250 59.250 59.450 -0.200 RESID 27 (K): CB 33.730 33.730 32.367 1.363 RESID 27 (K): H 8.560 8.560 7.860 0.700 RESID 28 (A): N 123.440 123.440 122.415 1.025 RESID 28 (A): HA 4.160 4.160 4.006 0.153 RESID 28 (A): C 180.300 180.300 178.967 1.333 RESID 28 (A): CA 55.370 55.370 55.152 0.218 RESID 28 (A): CB 17.710 17.710 18.196 -0.486 RESID 28 (A): H 8.060 8.060 8.069 -0.009 RESID 29 (K): N 119.940 119.940 119.140 0.800 RESID 29 (K): HA 4.207 4.207 4.031 0.176 RESID 29 (K): C 180.320 180.320 179.013 1.307 RESID 29 (K): CA 59.650 59.650 59.444 0.206 RESID 29 (K): CB 33.290 33.290 32.303 0.987 RESID 29 (K): H 7.850 7.850 7.610 0.240 RESID 30 (I): N 121.080 121.080 119.990 1.090 RESID 30 (I): HA 3.507 3.507 3.621 -0.114 RESID 30 (I): C 178.310 178.310 177.643 0.667 RESID 30 (I): CA 66.150 66.150 64.939 1.211 RESID 30 (I): CB 36.800 36.800 37.032 -0.232 RESID 30 (I): H 8.280 8.280 7.605 0.675 RESID 31 (Q): N 123.490 123.490 119.494 3.996 RESID 31 (Q): HA 3.829 3.829 3.988 -0.159 RESID 31 (Q): C 178.890 178.890 178.728 0.162 RESID 31 (Q): CA 60.000 60.000 58.850 1.150 RESID 31 (Q): CB 27.720 27.720 28.426 -0.706 RESID 31 (Q): H 8.580 8.580 8.168 0.412 RESID 32 (D): N 119.360 119.360 119.816 -0.456 RESID 32 (D): HA 4.354 4.354 4.437 -0.083 RESID 32 (D): C 177.250 177.250 177.640 -0.390 RESID 32 (D): CA 57.190 57.190 56.681 0.509 RESID 32 (D): CB 40.580 40.580 40.828 -0.248 RESID 32 (D): H 8.010 8.010 8.390 -0.380 RESID 33 (K): N 115.130 115.130 117.698 -2.568 RESID 33 (K): HA 4.337 4.337 4.409 -0.072 RESID 33 (K): C 177.870 177.870 178.001 -0.131 RESID 33 (K): CA 58.050 58.050 57.641 0.409 RESID 33 (K): CB 34.170 34.170 33.957 0.213 RESID 33 (K): H 7.430 7.430 7.575 -0.145 RESID 34 (E): N 113.870 113.870 115.152 -1.282 RESID 34 (E): HA 4.625 4.625 4.478 0.147 RESID 34 (E): C 177.840 177.840 177.517 0.323 RESID 34 (E): CA 55.170 55.170 55.991 -0.821 RESID 34 (E): CB 32.660 32.660 31.240 1.420 RESID 34 (E): H 8.740 8.740 8.339 0.401 RESID 35 (G): N 108.650 108.650 108.842 -0.192 RESID 35 (G): C 173.960 173.960 174.581 -0.621 RESID 35 (G): CA 46.080 46.080 45.900 0.180 RESID 35 (G): H 8.530 8.530 7.793 0.737 RESID 36 (I): N 119.880 119.880 117.532 2.348 RESID 36 (I): HA 4.445 4.445 4.476 -0.031 RESID 36 (I): C 173.590 173.590 173.977 -0.387 RESID 36 (I): CA 57.750 57.750 57.767 -0.017 RESID 36 (I): CB 40.580 40.580 38.340 2.240 RESID 36 (I): H 6.150 6.150 7.492 -1.342 RESID 37 (P): HA 4.634 4.634 4.680 -0.046 RESID 37 (P): C 176.940 176.940 176.266 0.674 RESID 37 (P): CA 61.660 61.660 61.590 0.070 RESID 37 (P): CB 31.850 31.850 31.267 0.583 RESID 38 (P): HA 4.117 4.117 4.136 -0.019 RESID 38 (P): C 178.320 178.320 178.413 -0.093 RESID 38 (P): CA 66.260 66.260 65.945 0.315 RESID 38 (P): CB 32.890 32.890 31.938 0.952 RESID 39 (D): N 113.380 113.380 114.428 -1.048 RESID 39 (D): HA 4.430 4.430 4.330 0.100 RESID 39 (D): C 177.090 177.090 177.306 -0.216 RESID 39 (D): CA 55.640 55.640 56.622 -0.982 RESID 39 (D): CB 39.540 39.540 40.362 -0.822 RESID 39 (D): H 8.550 8.550 8.796 -0.246 RESID 40 (Q): N 116.780 116.780 115.934 0.846 RESID 40 (Q): HA 4.464 4.464 4.335 0.129 RESID 40 (Q): C 175.380 175.380 175.938 -0.558 RESID 40 (Q): CA 55.640 55.640 55.863 -0.223 RESID 40 (Q): CB 30.140 30.140 29.238 0.902 RESID 40 (Q): H 7.820 7.820 7.619 0.201 RESID 41 (Q): N 117.720 117.720 119.503 -1.783 RESID 41 (Q): HA 4.244 4.244 4.232 0.012 RESID 41 (Q): C 176.300 176.300 175.930 0.370 RESID 41 (Q): CA 56.470 56.470 56.229 0.241 RESID 41 (Q): CB 31.650 31.650 28.026 3.624 RESID 41 (Q): H 7.480 7.480 7.249 0.231 RESID 42 (R): N 122.680 122.680 125.772 -3.092 RESID 42 (R): HA 4.500 4.500 4.337 0.163 RESID 42 (R): C 174.050 174.050 174.955 -0.905 RESID 42 (R): CA 55.050 55.050 55.175 -0.126 RESID 42 (R): CB 31.750 31.750 29.525 2.225 RESID 42 (R): H 8.530 8.530 8.197 0.333 RESID 43 (L): N 124.040 124.040 125.547 -1.507 RESID 43 (L): C 175.290 175.290 175.723 -0.433 RESID 43 (L): CA 52.980 52.980 54.758 -1.778 RESID 43 (L): CB 45.790 45.790 41.682 4.108 RESID 43 (L): H 8.820 8.820 8.089 0.731 RESID 44 (I): N 121.920 121.920 126.056 -4.136 RESID 44 (I): HA 4.992 4.992 5.071 -0.079 RESID 44 (I): C 176.060 176.060 174.384 1.676 RESID 44 (I): CA 58.980 58.980 60.056 -1.075 RESID 44 (I): CB 41.420 41.420 42.176 -0.756 RESID 44 (I): H 9.030 9.030 8.375 0.655 RESID 45 (F): N 125.390 125.390 123.798 1.592 RESID 45 (F): HA 5.045 5.045 4.925 0.120 RESID 45 (F): C 174.470 174.470 173.959 0.511 RESID 45 (F): CA 57.020 57.020 57.498 -0.478 RESID 45 (F): CB 43.760 43.760 42.581 1.179 RESID 45 (F): H 8.830 8.830 9.151 -0.321 RESID 46 (A): N 132.200 132.200 128.262 3.938 RESID 46 (A): HA 3.690 3.690 3.575 0.115 RESID 46 (A): C 177.290 177.290 177.532 -0.242 RESID 46 (A): CA 52.540 52.540 52.674 -0.134 RESID 46 (A): CB 16.570 16.570 16.421 0.149 RESID 46 (A): H 8.810 8.810 8.959 -0.149 RESID 47 (G): N 102.340 102.340 103.508 -1.168 RESID 47 (G): C 173.810 173.810 174.129 -0.319 RESID 47 (G): CA 45.350 45.350 44.723 0.627 RESID 47 (G): H 8.130 8.130 8.471 -0.341 RESID 48 (K): N 121.570 121.570 120.874 0.696 RESID 48 (K): HA 4.622 4.622 4.635 -0.013 RESID 48 (K): C 174.700 174.700 175.138 -0.438 RESID 48 (K): CA 54.550 54.550 54.575 -0.026 RESID 48 (K): CB 34.530 34.530 34.379 0.151 RESID 48 (K): H 7.980 7.980 7.770 0.210 RESID 49 (Q): N 122.410 122.410 123.433 -1.023 RESID 49 (Q): HA 4.560 4.560 4.681 -0.121 RESID 49 (Q): C 175.670 175.670 175.285 0.385 RESID 49 (Q): CA 55.740 55.740 55.711 0.029 RESID 49 (Q): CB 29.000 29.000 29.832 -0.832 RESID 49 (Q): H 8.600 8.600 8.574 0.026 RESID 50 (L): N 125.520 125.520 126.431 -0.911 RESID 50 (L): HA 4.090 4.090 4.265 -0.175 RESID 50 (L): C 176.660 176.660 175.028 1.632 RESID 50 (L): CA 54.240 54.240 53.197 1.044 RESID 50 (L): CB 41.570 41.570 43.900 -2.330 RESID 50 (L): H 8.530 8.530 8.547 -0.017 RESID 51 (E): N 122.940 122.940 120.657 2.283 RESID 51 (E): HA 4.488 4.488 4.536 -0.048 RESID 51 (E): C 175.870 175.870 176.311 -0.441 RESID 51 (E): CA 55.960 55.960 54.965 0.995 RESID 51 (E): CB 31.570 31.570 33.356 -1.786 RESID 51 (E): H 8.400 8.400 8.093 0.307 RESID 52 (D): N 120.030 120.030 126.630 -6.600 RESID 52 (D): HA 4.359 4.359 4.450 -0.091 RESID 52 (D): C 177.330 177.330 178.257 -0.927 RESID 52 (D): CA 56.960 56.960 57.010 -0.050 RESID 52 (D): CB 40.850 40.850 40.648 0.202 RESID 52 (D): H 8.160 8.160 8.854 -0.694 RESID 53 (G): N 106.660 106.660 107.615 -0.955 RESID 53 (G): C 174.870 174.870 174.802 0.068 RESID 53 (G): CA 45.170 45.170 45.741 -0.571 RESID 53 (G): H 9.390 9.390 8.629 0.761 RESID 54 (R): N 119.050 119.050 120.408 -1.358 RESID 54 (R): HA 4.695 4.695 4.604 0.092 RESID 54 (R): C 175.350 175.350 175.542 -0.192 RESID 54 (R): CA 54.390 54.390 54.586 -0.196 RESID 54 (R): CB 32.650 32.650 32.972 -0.322 RESID 54 (R): H 7.460 7.460 7.548 -0.088 RESID 55 (T): N 108.400 108.400 113.007 -4.607 RESID 55 (T): HA 5.240 5.240 4.841 0.399 RESID 55 (T): C 176.560 176.560 176.497 0.063 RESID 55 (T): CA 59.690 59.690 60.386 -0.696 RESID 55 (T): CB 72.260 72.260 71.002 1.258 RESID 55 (T): H 8.730 8.730 8.765 -0.035 RESID 56 (L): N 117.920 117.920 121.687 -3.767 RESID 56 (L): HA 4.060 4.060 3.862 0.198 RESID 56 (L): C 180.810 180.810 179.042 1.768 RESID 56 (L): CA 58.710 58.710 58.864 -0.154 RESID 56 (L): CB 40.370 40.370 41.073 -0.703 RESID 56 (L): H 8.140 8.140 8.192 -0.052 RESID 57 (S): N 113.330 113.330 113.701 -0.371 RESID 57 (S): HA 4.370 4.370 4.147 0.223 RESID 57 (S): C 178.310 178.310 175.888 2.422 RESID 57 (S): CA 61.080 61.080 61.592 -0.512 RESID 57 (S): CB 62.530 62.530 62.877 -0.347 RESID 57 (S): H 8.470 8.470 8.044 0.426 RESID 58 (D): N 124.190 124.190 119.702 4.488 RESID 58 (D): HA 4.296 4.296 4.334 -0.038 RESID 58 (D): C 177.400 177.400 177.304 0.096 RESID 58 (D): CA 57.180 57.180 56.631 0.549 RESID 58 (D): CB 40.100 40.100 40.723 -0.623 RESID 58 (D): H 7.930 7.930 7.606 0.324 RESID 59 (Y): N 115.510 115.510 115.250 0.260 RESID 59 (Y): HA 4.670 4.670 4.674 -0.004 RESID 59 (Y): C 174.700 174.700 175.816 -1.116 RESID 59 (Y): CA 58.250 58.250 56.045 2.205 RESID 59 (Y): CB 40.070 40.070 39.011 1.059 RESID 59 (Y): H 7.250 7.250 7.313 -0.063 RESID 60 (N): N 115.900 115.900 118.532 -2.632 RESID 60 (N): HA 4.355 4.355 4.403 -0.048 RESID 60 (N): C 174.340 174.340 174.447 -0.107 RESID 60 (N): CA 54.120 54.120 54.190 -0.070 RESID 60 (N): CB 37.410 37.410 37.826 -0.416 RESID 60 (N): H 8.150 8.150 8.069 0.081 RESID 61 (I): N 118.600 118.600 120.389 -1.789 RESID 61 (I): HA 3.393 3.393 3.749 -0.356 RESID 61 (I): C 174.610 174.610 175.479 -0.869 RESID 61 (I): CA 62.420 62.420 60.548 1.872 RESID 61 (I): CB 36.740 36.740 35.546 1.194 RESID 61 (I): H 7.250 7.250 8.019 -0.769 RESID 62 (Q): N 124.740 124.740 126.267 -1.527 RESID 62 (Q): HA 4.506 4.506 4.590 -0.084 RESID 62 (Q): C 175.970 175.970 175.675 0.295 RESID 62 (Q): CA 53.660 53.660 53.716 -0.056 RESID 62 (Q): CB 31.650 31.650 31.768 -0.118 RESID 62 (Q): H 7.610 7.610 8.212 -0.602 RESID 63 (K): N 120.300 120.300 122.482 -2.182 RESID 63 (K): HA 4.001 4.001 3.951 0.050 RESID 63 (K): C 175.810 175.810 176.819 -1.009 RESID 63 (K): CA 57.790 57.790 57.033 0.757 RESID 63 (K): CB 32.650 32.650 31.913 0.737 RESID 63 (K): H 8.490 8.490 8.622 -0.132 RESID 64 (E): N 113.950 113.950 117.503 -3.553 RESID 64 (E): HA 3.465 3.465 3.723 -0.258 RESID 64 (E): C 175.250 175.250 175.592 -0.342 RESID 64 (E): CA 57.890 57.890 57.771 0.119 RESID 64 (E): CB 25.900 25.900 27.821 -1.921 RESID 64 (E): H 9.280 9.280 8.778 0.502 RESID 65 (S): N 114.730 114.730 114.953 -0.223 RESID 65 (S): HA 4.640 4.640 4.475 0.165 RESID 65 (S): C 172.160 172.160 174.019 -1.859 RESID 65 (S): CA 60.890 60.890 58.185 2.705 RESID 65 (S): CB 64.910 64.910 64.050 0.860 RESID 65 (S): H 7.670 7.670 7.481 0.189 RESID 66 (T): N 117.110 117.110 121.336 -4.226 RESID 66 (T): HA 5.270 5.270 4.849 0.421 RESID 66 (T): C 173.950 173.950 174.587 -0.637 RESID 66 (T): CA 62.340 62.340 63.380 -1.040 RESID 66 (T): CB 70.080 70.080 69.417 0.663 RESID 66 (T): H 8.730 8.730 8.569 0.161 RESID 67 (L): N 127.110 127.110 127.120 -0.010 RESID 67 (L): HA 5.060 5.060 4.983 0.077 RESID 67 (L): C 175.770 175.770 175.517 0.253 RESID 67 (L): CA 53.900 53.900 53.917 -0.017 RESID 67 (L): CB 44.260 44.260 45.230 -0.970 RESID 67 (L): H 9.410 9.410 9.037 0.373 RESID 68 (H): N 118.380 118.380 118.889 -0.509 RESID 68 (H): HA 5.240 5.240 5.496 -0.256 RESID 68 (H): C 173.150 173.150 173.880 -0.730 RESID 68 (H): CA 55.000 55.000 54.261 0.739 RESID 68 (H): CB 30.530 30.530 34.041 -3.511 RESID 68 (H): H 9.230 9.230 9.121 0.109 RESID 69 (L): N 124.460 124.460 121.562 2.898 RESID 69 (L): HA 5.190 5.190 4.788 0.402 RESID 69 (L): C 175.270 175.270 173.688 1.582 RESID 69 (L): CA 53.890 53.890 54.602 -0.712 RESID 69 (L): CB 44.380 44.380 46.571 -2.191 RESID 69 (L): H 8.340 8.340 7.380 0.960 RESID 70 (V): N 126.940 126.940 121.292 5.648 RESID 70 (V): HA 4.350 4.350 4.526 -0.176 RESID 70 (V): C 174.000 174.000 173.288 0.712 RESID 70 (V): CA 60.800 60.800 60.436 0.364 RESID 70 (V): CB 34.910 34.910 35.583 -0.673 RESID 70 (V): H 9.200 9.200 8.166 1.034 RESID 71 (L): N 123.130 123.130 126.025 -2.895 RESID 71 (L): HA 5.060 5.060 4.883 0.177 RESID 71 (L): C 177.830 177.830 176.934 0.896 RESID 71 (L): CA 53.940 53.940 53.417 0.522 RESID 71 (L): CB 42.850 42.850 43.482 -0.632 RESID 71 (L): H 8.120 8.120 8.275 -0.155 RESID 72 (R): N 123.490 123.490 124.624 -1.134 RESID 72 (R): HA 4.301 4.301 4.644 -0.343 RESID 72 (R): C 175.350 175.350 174.861 0.489 RESID 72 (R): CA 55.610 55.610 55.331 0.279 RESID 72 (R): CB 31.350 31.350 31.617 -0.267 RESID 72 (R): H 8.580 8.580 8.329 0.251 N HA C CA CB H RESID 3 (I): -3.393 0.157 -0.803 -0.169 0.582 0.989 RESID 4 (F): -0.711 0.342 0.325 -0.384 -1.350 0.870 RESID 5 (V): 0.221 0.133 0.122 -0.686 0.275 0.624 RESID 6 (K): -2.250 0.746 1.125 -1.426 0.532 -0.083 RESID 7 (T): -1.266 0.462 1.008 -0.042 -0.070 0.326 RESID 8 (L): -1.708 0.070 1.065 0.094 0.133 0.758 RESID 9 (T): -3.439 0.182 0.073 -1.683 0.121 -0.376 RESID 10 (G): -1.884 ----- 0.243 0.854 ----- -0.114 RESID 11 (K): -0.998 -0.135 -0.334 0.888 -0.251 -0.690 RESID 12 (T): 1.454 0.216 0.147 0.044 -0.188 0.071 RESID 13 (I): 0.863 0.098 0.442 -0.746 0.107 0.341 RESID 14 (T): -1.741 0.214 -0.347 -0.157 -0.012 0.181 RESID 15 (L): -2.109 0.112 -1.042 -0.855 1.865 0.382 RESID 16 (E): -0.965 0.430 0.060 -0.557 -1.002 -0.411 RESID 17 (V): -3.514 -0.259 -1.131 -0.295 0.818 0.902 RESID 18 (E): -0.998 0.239 1.311 0.091 -0.787 0.462 RESID 19 (P): ----- -0.084 -2.522 0.078 0.054 ----- RESID 20 (S): -6.078 0.035 -0.081 -1.103 0.225 -0.784 RESID 21 (D): -1.696 0.039 0.352 0.171 -0.820 -0.140 RESID 22 (T): -4.028 0.532 1.135 -2.001 1.235 -0.366 RESID 23 (I): -0.622 -0.292 1.337 0.962 -2.280 -0.416 RESID 24 (E): -0.135 0.055 0.111 -0.003 -1.166 1.107 RESID 25 (N): 3.154 0.002 0.520 0.217 -0.252 0.381 RESID 26 (V): 1.367 -0.390 0.689 2.836 -0.778 0.380 RESID 27 (K): -1.482 0.282 1.721 -0.200 1.363 0.700 RESID 28 (A): 1.025 0.153 1.333 0.218 -0.486 -0.009 RESID 29 (K): 0.800 0.176 1.307 0.206 0.987 0.240 RESID 30 (I): 1.090 -0.114 0.667 1.211 -0.232 0.675 RESID 31 (Q): 3.996 -0.159 0.162 1.150 -0.706 0.412 RESID 32 (D): -0.456 -0.083 -0.390 0.509 -0.248 -0.380 RESID 33 (K): -2.568 -0.072 -0.131 0.409 0.213 -0.145 RESID 34 (E): -1.282 0.147 0.323 -0.821 1.420 0.401 RESID 35 (G): -0.192 ----- -0.621 0.180 ----- 0.737 RESID 36 (I): 2.348 -0.031 -0.387 -0.017 2.240 -1.342 RESID 37 (P): ----- -0.046 0.674 0.070 0.583 ----- RESID 38 (P): ----- -0.019 -0.093 0.315 0.952 ----- RESID 39 (D): -1.048 0.100 -0.216 -0.982 -0.822 -0.246 RESID 40 (Q): 0.846 0.129 -0.558 -0.223 0.902 0.201 RESID 41 (Q): -1.783 0.012 0.370 0.241 3.624 0.231 RESID 42 (R): -3.092 0.163 -0.905 -0.126 2.225 0.333 RESID 43 (L): -1.507 ----- -0.433 -1.778 4.108 0.731 RESID 44 (I): -4.136 -0.079 1.676 -1.075 -0.756 0.655 RESID 45 (F): 1.592 0.120 0.511 -0.478 1.179 -0.321 RESID 46 (A): 3.938 0.115 -0.242 -0.134 0.149 -0.149 RESID 47 (G): -1.168 ----- -0.319 0.627 ----- -0.341 RESID 48 (K): 0.696 -0.013 -0.438 -0.026 0.151 0.210 RESID 49 (Q): -1.023 -0.121 0.385 0.029 -0.832 0.026 RESID 50 (L): -0.911 -0.175 1.632 1.044 -2.330 -0.017 RESID 51 (E): 2.283 -0.048 -0.441 0.995 -1.786 0.307 RESID 52 (D): -6.600 -0.091 -0.927 -0.050 0.202 -0.694 RESID 53 (G): -0.955 ----- 0.068 -0.571 ----- 0.761 RESID 54 (R): -1.358 0.092 -0.192 -0.196 -0.322 -0.088 RESID 55 (T): -4.607 0.399 0.063 -0.696 1.258 -0.035 RESID 56 (L): -3.767 0.198 1.768 -0.154 -0.703 -0.052 RESID 57 (S): -0.371 0.223 2.422 -0.512 -0.347 0.426 RESID 58 (D): 4.488 -0.038 0.096 0.549 -0.623 0.324 RESID 59 (Y): 0.260 -0.004 -1.116 2.205 1.059 -0.063 RESID 60 (N): -2.632 -0.048 -0.107 -0.070 -0.416 0.081 RESID 61 (I): -1.789 -0.356 -0.869 1.872 1.194 -0.769 RESID 62 (Q): -1.527 -0.084 0.295 -0.056 -0.118 -0.602 RESID 63 (K): -2.182 0.050 -1.009 0.757 0.737 -0.132 RESID 64 (E): -3.553 -0.258 -0.342 0.119 -1.921 0.502 RESID 65 (S): -0.223 0.165 -1.859 2.705 0.860 0.189 RESID 66 (T): -4.226 0.421 -0.637 -1.040 0.663 0.161 RESID 67 (L): -0.010 0.077 0.253 -0.017 -0.970 0.373 RESID 68 (H): -0.509 -0.256 -0.730 0.739 -3.511 0.109 RESID 69 (L): 2.898 0.402 1.582 -0.712 -2.191 0.960 RESID 70 (V): 5.648 -0.176 0.712 0.364 -0.673 1.034 RESID 71 (L): -2.895 0.177 0.896 0.522 -0.632 -0.155 RESID 72 (R): -1.134 -0.343 0.489 0.279 -0.267 0.251 DATA CS_STAT_INFO N RMS: 2.508 ppm Count: 68 Average Difference: 0.860 +/- 2.374 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 74 Average Difference: -0.094 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.905 ppm Count: 71 Average Difference: -0.160 +/- 0.897 ppm DATA CS_STAT_INFO CA RMS: 0.893 ppm Count: 71 Average Difference: -0.035 +/- 0.899 ppm DATA CS_STAT_INFO CB RMS: 1.276 ppm Count: 67 Average Difference: -0.051 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 68 Average Difference: -0.151 +/- 0.494 ppm ############################################################################ For conformer 111: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.671 2.549 RESID 2 (Q): HA 5.249 5.249 5.151 0.098 RESID 2 (Q): C 175.920 175.920 175.722 0.198 RESID 2 (Q): CA 55.080 55.080 55.166 -0.086 RESID 2 (Q): CB 30.760 30.760 30.193 0.567 RESID 2 (Q): H 8.900 8.900 8.427 0.473 RESID 3 (I): N 115.340 115.340 114.783 0.557 RESID 3 (I): HA 4.213 4.213 4.493 -0.280 RESID 3 (I): C 172.450 172.450 173.854 -1.404 RESID 3 (I): CA 59.570 59.570 59.608 -0.038 RESID 3 (I): CB 42.210 42.210 41.613 0.597 RESID 3 (I): H 8.320 8.320 8.447 -0.127 RESID 4 (F): N 118.110 118.110 119.168 -1.058 RESID 4 (F): HA 5.630 5.630 5.420 0.210 RESID 4 (F): C 175.320 175.320 175.247 0.073 RESID 4 (F): CA 55.210 55.210 56.173 -0.963 RESID 4 (F): CB 41.480 41.480 41.969 -0.489 RESID 4 (F): H 8.610 8.610 8.477 0.133 RESID 5 (V): N 121.000 121.000 123.269 -2.269 RESID 5 (V): HA 4.725 4.725 4.933 -0.208 RESID 5 (V): C 174.870 174.870 174.898 -0.028 RESID 5 (V): CA 60.620 60.620 61.056 -0.436 RESID 5 (V): CB 34.230 34.230 33.543 0.687 RESID 5 (V): H 9.300 9.300 9.096 0.204 RESID 6 (K): N 127.520 127.520 129.926 -2.406 RESID 6 (K): HA 5.367 5.367 5.249 0.118 RESID 6 (K): C 177.140 177.140 176.151 0.989 RESID 6 (K): CA 54.520 54.520 54.950 -0.430 RESID 6 (K): CB 35.050 35.050 33.743 1.307 RESID 6 (K): H 8.820 8.820 9.130 -0.310 RESID 7 (T): N 115.400 115.400 118.869 -3.469 RESID 7 (T): HA 4.970 4.970 4.749 0.221 RESID 7 (T): C 176.910 176.910 175.451 1.459 RESID 7 (T): CA 60.470 60.470 59.850 0.620 RESID 7 (T): CB 70.630 70.630 70.972 -0.342 RESID 7 (T): H 8.730 8.730 8.713 0.017 RESID 8 (L): N 121.330 121.330 124.117 -2.787 RESID 8 (L): HA 4.310 4.310 3.996 0.314 RESID 8 (L): C 178.800 178.800 177.902 0.898 RESID 8 (L): CA 57.580 57.580 58.114 -0.534 RESID 8 (L): CB 41.970 41.970 42.020 -0.050 RESID 8 (L): H 9.100 9.100 9.115 -0.015 RESID 9 (T): N 105.590 105.590 107.287 -1.697 RESID 9 (T): HA 4.428 4.428 4.216 0.212 RESID 9 (T): C 175.520 175.520 175.649 -0.129 RESID 9 (T): CA 61.400 61.400 62.426 -1.026 RESID 9 (T): CB 69.140 69.140 68.344 0.796 RESID 9 (T): H 7.630 7.630 7.817 -0.187 RESID 10 (G): N 108.890 108.890 111.072 -2.182 RESID 10 (G): C 174.070 174.070 173.746 0.324 RESID 10 (G): CA 45.460 45.460 44.734 0.726 RESID 10 (G): H 7.810 7.810 7.854 -0.044 RESID 11 (K): N 121.600 121.600 121.333 0.267 RESID 11 (K): HA 4.361 4.361 4.497 -0.136 RESID 11 (K): C 175.940 175.940 175.735 0.205 RESID 11 (K): CA 56.280 56.280 55.906 0.374 RESID 11 (K): CB 33.200 33.200 33.955 -0.755 RESID 11 (K): H 7.280 7.280 7.607 -0.327 RESID 12 (T): N 120.440 120.440 116.329 4.111 RESID 12 (T): HA 5.046 5.046 4.761 0.285 RESID 12 (T): C 174.320 174.320 173.697 0.623 RESID 12 (T): CA 62.390 62.390 60.713 1.677 RESID 12 (T): CB 69.910 69.910 68.969 0.942 RESID 12 (T): H 8.650 8.650 8.429 0.221 RESID 13 (I): N 127.110 127.110 126.751 0.359 RESID 13 (I): HA 4.544 4.544 4.280 0.264 RESID 13 (I): C 175.220 175.220 175.663 -0.443 RESID 13 (I): CA 59.980 59.980 60.005 -0.025 RESID 13 (I): CB 40.950 40.950 38.288 2.662 RESID 13 (I): H 9.450 9.450 8.831 0.619 RESID 14 (T): N 121.520 121.520 122.094 -0.574 RESID 14 (T): HA 4.964 4.964 4.796 0.168 RESID 14 (T): C 173.790 173.790 174.025 -0.235 RESID 14 (T): CA 61.940 61.940 62.680 -0.740 RESID 14 (T): CB 69.650 69.650 69.629 0.021 RESID 14 (T): H 8.710 8.710 8.455 0.255 RESID 15 (L): N 124.800 124.800 126.131 -1.331 RESID 15 (L): HA 4.780 4.780 4.777 0.003 RESID 15 (L): C 174.670 174.670 174.764 -0.094 RESID 15 (L): CA 52.830 52.830 53.399 -0.569 RESID 15 (L): CB 47.070 47.070 45.924 1.146 RESID 15 (L): H 8.710 8.710 8.345 0.365 RESID 16 (E): N 122.160 122.160 123.187 -1.027 RESID 16 (E): HA 4.917 4.917 4.793 0.124 RESID 16 (E): C 175.860 175.860 174.937 0.923 RESID 16 (E): CA 54.820 54.820 55.225 -0.405 RESID 16 (E): CB 29.450 29.450 29.609 -0.159 RESID 16 (E): H 8.140 8.140 8.627 -0.487 RESID 17 (V): N 117.210 117.210 120.653 -3.443 RESID 17 (V): HA 4.714 4.714 4.574 0.140 RESID 17 (V): C 174.160 174.160 174.892 -0.732 RESID 17 (V): CA 58.430 58.430 58.802 -0.372 RESID 17 (V): CB 36.400 36.400 34.836 1.564 RESID 17 (V): H 8.900 8.900 8.052 0.848 RESID 18 (E): N 118.990 118.990 122.857 -3.867 RESID 18 (E): HA 5.079 5.079 4.687 0.392 RESID 18 (E): C 176.160 176.160 175.962 0.198 RESID 18 (E): CA 52.720 52.720 52.974 -0.254 RESID 18 (E): CB 30.310 30.310 29.180 1.130 RESID 18 (E): H 8.640 8.640 8.355 0.285 RESID 19 (P): HA 4.141 4.141 4.226 -0.085 RESID 19 (P): C 175.310 175.310 177.947 -2.637 RESID 19 (P): CA 65.470 65.470 65.636 -0.166 RESID 19 (P): CB 31.950 31.950 31.922 0.028 RESID 20 (S): N 103.400 103.400 108.605 -5.205 RESID 20 (S): HA 4.370 4.370 4.346 0.024 RESID 20 (S): C 174.660 174.660 173.956 0.704 RESID 20 (S): CA 57.400 57.400 57.383 0.017 RESID 20 (S): CB 63.370 63.370 62.543 0.827 RESID 20 (S): H 7.040 7.040 8.020 -0.980 RESID 21 (D): N 123.480 123.480 124.106 -0.626 RESID 21 (D): HA 4.695 4.695 4.375 0.320 RESID 21 (D): C 176.360 176.360 176.783 -0.423 RESID 21 (D): CA 55.700 55.700 56.128 -0.428 RESID 21 (D): CB 40.800 40.800 41.381 -0.581 RESID 21 (D): H 8.030 8.030 7.296 0.734 RESID 22 (T): N 108.800 108.800 116.909 -8.109 RESID 22 (T): HA 4.920 4.920 4.484 0.436 RESID 22 (T): C 176.750 176.750 176.127 0.623 RESID 22 (T): CA 59.690 59.690 62.193 -2.503 RESID 22 (T): CB 71.200 71.200 70.084 1.116 RESID 22 (T): H 7.900 7.900 8.485 -0.585 RESID 23 (I): N 121.190 121.190 121.990 -0.800 RESID 23 (I): HA 3.657 3.657 3.851 -0.194 RESID 23 (I): C 179.040 179.040 177.093 1.947 RESID 23 (I): CA 62.260 62.260 62.839 -0.579 RESID 23 (I): CB 34.350 34.350 36.307 -1.957 RESID 23 (I): H 8.560 8.560 8.679 -0.119 RESID 24 (E): N 120.830 120.830 119.164 1.666 RESID 24 (E): HA 3.917 3.917 4.265 -0.348 RESID 24 (E): C 178.640 178.640 178.458 0.182 RESID 24 (E): CA 60.220 60.220 58.501 1.720 RESID 24 (E): CB 28.280 28.280 29.572 -1.292 RESID 24 (E): H 9.760 9.760 7.783 1.977 RESID 25 (N): N 120.570 120.570 120.296 0.274 RESID 25 (N): HA 4.525 4.525 4.474 0.051 RESID 25 (N): C 178.380 178.380 177.726 0.654 RESID 25 (N): CA 56.060 56.060 56.630 -0.570 RESID 25 (N): CB 38.450 38.450 38.334 0.116 RESID 25 (N): H 7.920 7.920 7.749 0.171 RESID 26 (V): N 121.710 121.710 121.233 0.477 RESID 26 (V): HA 3.397 3.397 3.550 -0.153 RESID 26 (V): C 177.950 177.950 177.905 0.045 RESID 26 (V): CA 67.660 67.660 66.735 0.925 RESID 26 (V): CB 30.840 30.840 31.524 -0.684 RESID 26 (V): H 8.070 8.070 7.768 0.302 RESID 27 (K): N 118.860 118.860 119.402 -0.542 RESID 27 (K): HA 4.580 4.580 4.129 0.451 RESID 27 (K): C 180.550 180.550 179.063 1.487 RESID 27 (K): CA 59.250 59.250 59.622 -0.372 RESID 27 (K): CB 33.730 33.730 32.102 1.628 RESID 27 (K): H 8.560 8.560 8.134 0.426 RESID 28 (A): N 123.440 123.440 121.161 2.279 RESID 28 (A): HA 4.160 4.160 4.092 0.068 RESID 28 (A): C 180.300 180.300 179.057 1.243 RESID 28 (A): CA 55.370 55.370 55.170 0.200 RESID 28 (A): CB 17.710 17.710 18.514 -0.804 RESID 28 (A): H 8.060 8.060 8.112 -0.052 RESID 29 (K): N 119.940 119.940 119.891 0.049 RESID 29 (K): HA 4.207 4.207 4.000 0.207 RESID 29 (K): C 180.320 180.320 179.071 1.249 RESID 29 (K): CA 59.650 59.650 59.318 0.333 RESID 29 (K): CB 33.290 33.290 32.222 1.068 RESID 29 (K): H 7.850 7.850 7.371 0.479 RESID 30 (I): N 121.080 121.080 120.397 0.683 RESID 30 (I): HA 3.507 3.507 3.598 -0.091 RESID 30 (I): C 178.310 178.310 177.405 0.905 RESID 30 (I): CA 66.150 66.150 65.882 0.268 RESID 30 (I): CB 36.800 36.800 37.767 -0.967 RESID 30 (I): H 8.280 8.280 8.564 -0.284 RESID 31 (Q): N 123.490 123.490 119.204 4.286 RESID 31 (Q): HA 3.829 3.829 3.927 -0.098 RESID 31 (Q): C 178.890 178.890 178.255 0.635 RESID 31 (Q): CA 60.000 60.000 59.385 0.615 RESID 31 (Q): CB 27.720 27.720 28.408 -0.688 RESID 31 (Q): H 8.580 8.580 7.993 0.587 RESID 32 (D): N 119.360 119.360 120.452 -1.092 RESID 32 (D): HA 4.354 4.354 4.420 -0.066 RESID 32 (D): C 177.250 177.250 177.967 -0.717 RESID 32 (D): CA 57.190 57.190 56.887 0.303 RESID 32 (D): CB 40.580 40.580 40.815 -0.235 RESID 32 (D): H 8.010 8.010 7.804 0.206 RESID 33 (K): N 115.130 115.130 119.826 -4.696 RESID 33 (K): HA 4.337 4.337 4.146 0.191 RESID 33 (K): C 177.870 177.870 178.770 -0.900 RESID 33 (K): CA 58.050 58.050 58.109 -0.059 RESID 33 (K): CB 34.170 34.170 32.611 1.559 RESID 33 (K): H 7.430 7.430 7.679 -0.249 RESID 34 (E): N 113.870 113.870 114.347 -0.477 RESID 34 (E): HA 4.625 4.625 4.539 0.086 RESID 34 (E): C 177.840 177.840 177.031 0.809 RESID 34 (E): CA 55.170 55.170 55.678 -0.509 RESID 34 (E): CB 32.660 32.660 30.393 2.267 RESID 34 (E): H 8.740 8.740 7.903 0.837 RESID 35 (G): N 108.650 108.650 109.101 -0.451 RESID 35 (G): C 173.960 173.960 174.935 -0.975 RESID 35 (G): CA 46.080 46.080 46.134 -0.054 RESID 35 (G): H 8.530 8.530 8.163 0.367 RESID 36 (I): N 119.880 119.880 121.062 -1.182 RESID 36 (I): HA 4.445 4.445 4.029 0.416 RESID 36 (I): C 173.590 173.590 174.283 -0.693 RESID 36 (I): CA 57.750 57.750 59.168 -1.418 RESID 36 (I): CB 40.580 40.580 37.568 3.012 RESID 36 (I): H 6.150 6.150 7.727 -1.577 RESID 37 (P): HA 4.634 4.634 4.607 0.027 RESID 37 (P): C 176.940 176.940 176.323 0.617 RESID 37 (P): CA 61.660 61.660 61.688 -0.028 RESID 37 (P): CB 31.850 31.850 31.536 0.314 RESID 38 (P): HA 4.117 4.117 4.278 -0.161 RESID 38 (P): C 178.320 178.320 178.270 0.050 RESID 38 (P): CA 66.260 66.260 65.638 0.622 RESID 38 (P): CB 32.890 32.890 31.998 0.892 RESID 39 (D): N 113.380 113.380 117.836 -4.456 RESID 39 (D): HA 4.430 4.430 4.448 -0.018 RESID 39 (D): C 177.090 177.090 177.359 -0.269 RESID 39 (D): CA 55.640 55.640 56.822 -1.183 RESID 39 (D): CB 39.540 39.540 40.522 -0.982 RESID 39 (D): H 8.550 8.550 8.628 -0.078 RESID 40 (Q): N 116.780 116.780 118.466 -1.686 RESID 40 (Q): HA 4.464 4.464 4.273 0.191 RESID 40 (Q): C 175.380 175.380 176.148 -0.768 RESID 40 (Q): CA 55.640 55.640 56.569 -0.929 RESID 40 (Q): CB 30.140 30.140 29.657 0.483 RESID 40 (Q): H 7.820 7.820 7.707 0.113 RESID 41 (Q): N 117.720 117.720 119.414 -1.694 RESID 41 (Q): HA 4.244 4.244 4.157 0.087 RESID 41 (Q): C 176.300 176.300 175.123 1.177 RESID 41 (Q): CA 56.470 56.470 56.936 -0.466 RESID 41 (Q): CB 31.650 31.650 29.452 2.198 RESID 41 (Q): H 7.480 7.480 7.682 -0.202 RESID 42 (R): N 122.680 122.680 122.733 -0.053 RESID 42 (R): HA 4.500 4.500 4.600 -0.100 RESID 42 (R): C 174.050 174.050 174.873 -0.823 RESID 42 (R): CA 55.050 55.050 53.861 1.189 RESID 42 (R): CB 31.750 31.750 32.288 -0.538 RESID 42 (R): H 8.530 8.530 8.148 0.382 RESID 43 (L): N 124.040 124.040 127.072 -3.032 RESID 43 (L): C 175.290 175.290 176.193 -0.903 RESID 43 (L): CA 52.980 52.980 54.743 -1.763 RESID 43 (L): CB 45.790 45.790 42.487 3.303 RESID 43 (L): H 8.820 8.820 8.825 -0.005 RESID 44 (I): N 121.920 121.920 122.288 -0.368 RESID 44 (I): HA 4.992 4.992 5.104 -0.112 RESID 44 (I): C 176.060 176.060 174.488 1.572 RESID 44 (I): CA 58.980 58.980 60.096 -1.116 RESID 44 (I): CB 41.420 41.420 41.013 0.407 RESID 44 (I): H 9.030 9.030 9.092 -0.062 RESID 45 (F): N 125.390 125.390 128.153 -2.763 RESID 45 (F): HA 5.045 5.045 5.127 -0.082 RESID 45 (F): C 174.470 174.470 174.398 0.072 RESID 45 (F): CA 57.020 57.020 56.984 0.035 RESID 45 (F): CB 43.760 43.760 43.283 0.477 RESID 45 (F): H 8.830 8.830 9.235 -0.405 RESID 46 (A): N 132.200 132.200 130.272 1.928 RESID 46 (A): HA 3.690 3.690 3.710 -0.020 RESID 46 (A): C 177.290 177.290 177.681 -0.391 RESID 46 (A): CA 52.540 52.540 52.683 -0.143 RESID 46 (A): CB 16.570 16.570 16.599 -0.029 RESID 46 (A): H 8.810 8.810 8.617 0.193 RESID 47 (G): N 102.340 102.340 103.451 -1.111 RESID 47 (G): C 173.810 173.810 174.258 -0.448 RESID 47 (G): CA 45.350 45.350 45.228 0.122 RESID 47 (G): H 8.130 8.130 8.587 -0.457 RESID 48 (K): N 121.570 121.570 121.383 0.187 RESID 48 (K): HA 4.622 4.622 4.603 0.019 RESID 48 (K): C 174.700 174.700 175.781 -1.081 RESID 48 (K): CA 54.550 54.550 54.627 -0.077 RESID 48 (K): CB 34.530 34.530 34.465 0.065 RESID 48 (K): H 7.980 7.980 7.894 0.086 RESID 49 (Q): N 122.410 122.410 122.331 0.079 RESID 49 (Q): HA 4.560 4.560 4.500 0.060 RESID 49 (Q): C 175.670 175.670 175.860 -0.190 RESID 49 (Q): CA 55.740 55.740 56.597 -0.857 RESID 49 (Q): CB 29.000 29.000 29.329 -0.329 RESID 49 (Q): H 8.600 8.600 8.564 0.036 RESID 50 (L): N 125.520 125.520 125.780 -0.260 RESID 50 (L): HA 4.090 4.090 4.227 -0.137 RESID 50 (L): C 176.660 176.660 175.711 0.949 RESID 50 (L): CA 54.240 54.240 53.765 0.475 RESID 50 (L): CB 41.570 41.570 43.166 -1.596 RESID 50 (L): H 8.530 8.530 8.546 -0.016 RESID 51 (E): N 122.940 122.940 123.539 -0.599 RESID 51 (E): HA 4.488 4.488 4.484 0.004 RESID 51 (E): C 175.870 175.870 176.353 -0.483 RESID 51 (E): CA 55.960 55.960 55.940 0.020 RESID 51 (E): CB 31.570 31.570 31.564 0.006 RESID 51 (E): H 8.400 8.400 8.108 0.292 RESID 52 (D): N 120.030 120.030 124.262 -4.232 RESID 52 (D): HA 4.359 4.359 4.602 -0.243 RESID 52 (D): C 177.330 177.330 177.377 -0.047 RESID 52 (D): CA 56.960 56.960 56.361 0.599 RESID 52 (D): CB 40.850 40.850 41.067 -0.217 RESID 52 (D): H 8.160 8.160 8.773 -0.613 RESID 53 (G): N 106.660 106.660 106.030 0.630 RESID 53 (G): C 174.870 174.870 174.465 0.405 RESID 53 (G): CA 45.170 45.170 45.120 0.050 RESID 53 (G): H 9.390 9.390 8.190 1.200 RESID 54 (R): N 119.050 119.050 119.565 -0.515 RESID 54 (R): HA 4.695 4.695 4.625 0.070 RESID 54 (R): C 175.350 175.350 175.701 -0.351 RESID 54 (R): CA 54.390 54.390 54.181 0.209 RESID 54 (R): CB 32.650 32.650 33.233 -0.583 RESID 54 (R): H 7.460 7.460 7.284 0.176 RESID 55 (T): N 108.400 108.400 113.145 -4.745 RESID 55 (T): HA 5.240 5.240 4.685 0.555 RESID 55 (T): C 176.560 176.560 175.666 0.894 RESID 55 (T): CA 59.690 59.690 61.681 -1.991 RESID 55 (T): CB 72.260 72.260 70.489 1.771 RESID 55 (T): H 8.730 8.730 8.876 -0.146 RESID 56 (L): N 117.920 117.920 123.284 -5.364 RESID 56 (L): HA 4.060 4.060 4.041 0.019 RESID 56 (L): C 180.810 180.810 178.477 2.333 RESID 56 (L): CA 58.710 58.710 58.832 -0.122 RESID 56 (L): CB 40.370 40.370 42.110 -1.740 RESID 56 (L): H 8.140 8.140 8.531 -0.391 RESID 57 (S): N 113.330 113.330 113.402 -0.072 RESID 57 (S): HA 4.370 4.370 4.070 0.300 RESID 57 (S): C 178.310 178.310 176.751 1.559 RESID 57 (S): CA 61.080 61.080 61.878 -0.798 RESID 57 (S): CB 62.530 62.530 62.648 -0.118 RESID 57 (S): H 8.470 8.470 8.009 0.461 RESID 58 (D): N 124.190 124.190 122.009 2.181 RESID 58 (D): HA 4.296 4.296 4.277 0.019 RESID 58 (D): C 177.400 177.400 177.695 -0.295 RESID 58 (D): CA 57.180 57.180 56.748 0.432 RESID 58 (D): CB 40.100 40.100 40.300 -0.200 RESID 58 (D): H 7.930 7.930 7.506 0.424 RESID 59 (Y): N 115.510 115.510 115.686 -0.176 RESID 59 (Y): HA 4.670 4.670 4.534 0.136 RESID 59 (Y): C 174.700 174.700 175.244 -0.544 RESID 59 (Y): CA 58.250 58.250 57.455 0.795 RESID 59 (Y): CB 40.070 40.070 37.581 2.489 RESID 59 (Y): H 7.250 7.250 7.306 -0.056 RESID 60 (N): N 115.900 115.900 116.661 -0.761 RESID 60 (N): HA 4.355 4.355 4.332 0.023 RESID 60 (N): C 174.340 174.340 174.670 -0.330 RESID 60 (N): CA 54.120 54.120 54.191 -0.070 RESID 60 (N): CB 37.410 37.410 37.511 -0.101 RESID 60 (N): H 8.150 8.150 7.690 0.460 RESID 61 (I): N 118.600 118.600 119.619 -1.019 RESID 61 (I): HA 3.393 3.393 3.768 -0.375 RESID 61 (I): C 174.610 174.610 175.323 -0.713 RESID 61 (I): CA 62.420 62.420 62.123 0.297 RESID 61 (I): CB 36.740 36.740 37.434 -0.694 RESID 61 (I): H 7.250 7.250 7.445 -0.195 RESID 62 (Q): N 124.740 124.740 123.700 1.040 RESID 62 (Q): HA 4.506 4.506 4.559 -0.053 RESID 62 (Q): C 175.970 175.970 174.583 1.387 RESID 62 (Q): CA 53.660 53.660 53.595 0.065 RESID 62 (Q): CB 31.650 31.650 32.748 -1.097 RESID 62 (Q): H 7.610 7.610 8.049 -0.439 RESID 63 (K): N 120.300 120.300 122.188 -1.888 RESID 63 (K): HA 4.001 4.001 3.895 0.106 RESID 63 (K): C 175.810 175.810 176.742 -0.932 RESID 63 (K): CA 57.790 57.790 58.392 -0.602 RESID 63 (K): CB 32.650 32.650 31.963 0.687 RESID 63 (K): H 8.490 8.490 8.634 -0.144 RESID 64 (E): N 113.950 113.950 120.741 -6.791 RESID 64 (E): HA 3.465 3.465 3.886 -0.421 RESID 64 (E): C 175.250 175.250 176.453 -1.203 RESID 64 (E): CA 57.890 57.890 57.952 -0.062 RESID 64 (E): CB 25.900 25.900 28.787 -2.887 RESID 64 (E): H 9.280 9.280 8.782 0.498 RESID 65 (S): N 114.730 114.730 115.474 -0.744 RESID 65 (S): HA 4.640 4.640 4.506 0.134 RESID 65 (S): C 172.160 172.160 174.807 -2.647 RESID 65 (S): CA 60.890 60.890 59.357 1.533 RESID 65 (S): CB 64.910 64.910 63.527 1.383 RESID 65 (S): H 7.670 7.670 7.963 -0.293 RESID 66 (T): N 117.110 117.110 122.574 -5.464 RESID 66 (T): HA 5.270 5.270 4.752 0.518 RESID 66 (T): C 173.950 173.950 174.015 -0.065 RESID 66 (T): CA 62.340 62.340 62.672 -0.332 RESID 66 (T): CB 70.080 70.080 69.446 0.634 RESID 66 (T): H 8.730 8.730 8.398 0.332 RESID 67 (L): N 127.110 127.110 128.004 -0.894 RESID 67 (L): HA 5.060 5.060 4.866 0.194 RESID 67 (L): C 175.770 175.770 176.288 -0.518 RESID 67 (L): CA 53.900 53.900 53.726 0.174 RESID 67 (L): CB 44.260 44.260 43.133 1.127 RESID 67 (L): H 9.410 9.410 9.222 0.188 RESID 68 (H): N 118.380 118.380 120.490 -2.110 RESID 68 (H): HA 5.240 5.240 5.014 0.226 RESID 68 (H): C 173.150 173.150 174.562 -1.412 RESID 68 (H): CA 55.000 55.000 55.438 -0.438 RESID 68 (H): CB 30.530 30.530 30.930 -0.400 RESID 68 (H): H 9.230 9.230 9.345 -0.115 RESID 69 (L): N 124.460 124.460 125.347 -0.887 RESID 69 (L): HA 5.190 5.190 5.218 -0.028 RESID 69 (L): C 175.270 175.270 174.910 0.360 RESID 69 (L): CA 53.890 53.890 53.578 0.312 RESID 69 (L): CB 44.380 44.380 43.695 0.685 RESID 69 (L): H 8.340 8.340 8.421 -0.081 RESID 70 (V): N 126.940 126.940 121.359 5.581 RESID 70 (V): HA 4.350 4.350 4.606 -0.256 RESID 70 (V): C 174.000 174.000 174.386 -0.386 RESID 70 (V): CA 60.800 60.800 59.815 0.985 RESID 70 (V): CB 34.910 34.910 34.249 0.661 RESID 70 (V): H 9.200 9.200 8.637 0.563 RESID 71 (L): N 123.130 123.130 123.334 -0.204 RESID 71 (L): HA 5.060 5.060 4.808 0.252 RESID 71 (L): C 177.830 177.830 177.161 0.669 RESID 71 (L): CA 53.940 53.940 53.800 0.140 RESID 71 (L): CB 42.850 42.850 43.595 -0.745 RESID 71 (L): H 8.120 8.120 8.469 -0.349 RESID 72 (R): N 123.490 123.490 123.612 -0.122 RESID 72 (R): HA 4.301 4.301 4.603 -0.302 RESID 72 (R): C 175.350 175.350 175.189 0.161 RESID 72 (R): CA 55.610 55.610 54.955 0.655 RESID 72 (R): CB 31.350 31.350 30.094 1.256 RESID 72 (R): H 8.580 8.580 8.223 0.357 N HA C CA CB H RESID 3 (I): 0.557 -0.280 -1.404 -0.038 0.597 -0.127 RESID 4 (F): -1.058 0.210 0.073 -0.963 -0.489 0.133 RESID 5 (V): -2.269 -0.208 -0.028 -0.436 0.687 0.204 RESID 6 (K): -2.406 0.118 0.989 -0.430 1.307 -0.310 RESID 7 (T): -3.469 0.221 1.459 0.620 -0.342 0.017 RESID 8 (L): -2.787 0.314 0.898 -0.534 -0.050 -0.015 RESID 9 (T): -1.697 0.212 -0.129 -1.026 0.796 -0.187 RESID 10 (G): -2.182 ----- 0.324 0.726 ----- -0.044 RESID 11 (K): 0.267 -0.136 0.205 0.374 -0.755 -0.327 RESID 12 (T): 4.111 0.285 0.623 1.677 0.942 0.221 RESID 13 (I): 0.359 0.264 -0.443 -0.025 2.662 0.619 RESID 14 (T): -0.574 0.168 -0.235 -0.740 0.021 0.255 RESID 15 (L): -1.331 0.003 -0.094 -0.569 1.146 0.365 RESID 16 (E): -1.027 0.124 0.923 -0.405 -0.159 -0.487 RESID 17 (V): -3.443 0.140 -0.732 -0.372 1.564 0.848 RESID 18 (E): -3.867 0.392 0.198 -0.254 1.130 0.285 RESID 19 (P): ----- -0.085 -2.637 -0.166 0.028 ----- RESID 20 (S): -5.205 0.024 0.704 0.017 0.827 -0.980 RESID 21 (D): -0.626 0.320 -0.423 -0.428 -0.581 0.734 RESID 22 (T): -8.109 0.436 0.623 -2.503 1.116 -0.585 RESID 23 (I): -0.800 -0.194 1.947 -0.579 -1.957 -0.119 RESID 24 (E): 1.666 -0.348 0.182 1.720 -1.292 1.977 RESID 25 (N): 0.274 0.051 0.654 -0.570 0.116 0.171 RESID 26 (V): 0.477 -0.153 0.045 0.925 -0.684 0.302 RESID 27 (K): -0.542 0.451 1.487 -0.372 1.628 0.426 RESID 28 (A): 2.279 0.068 1.243 0.200 -0.804 -0.052 RESID 29 (K): 0.049 0.207 1.249 0.333 1.068 0.479 RESID 30 (I): 0.683 -0.091 0.905 0.268 -0.967 -0.284 RESID 31 (Q): 4.286 -0.098 0.635 0.615 -0.688 0.587 RESID 32 (D): -1.092 -0.066 -0.717 0.303 -0.235 0.206 RESID 33 (K): -4.696 0.191 -0.900 -0.059 1.559 -0.249 RESID 34 (E): -0.477 0.086 0.809 -0.509 2.267 0.837 RESID 35 (G): -0.451 ----- -0.975 -0.054 ----- 0.367 RESID 36 (I): -1.182 0.416 -0.693 -1.418 3.012 -1.577 RESID 37 (P): ----- 0.027 0.617 -0.028 0.314 ----- RESID 38 (P): ----- -0.161 0.050 0.622 0.892 ----- RESID 39 (D): -4.456 -0.018 -0.269 -1.183 -0.982 -0.078 RESID 40 (Q): -1.686 0.191 -0.768 -0.929 0.483 0.113 RESID 41 (Q): -1.694 0.087 1.177 -0.466 2.198 -0.202 RESID 42 (R): -0.053 -0.100 -0.823 1.189 -0.538 0.382 RESID 43 (L): -3.032 ----- -0.903 -1.763 3.303 -0.005 RESID 44 (I): -0.368 -0.112 1.572 -1.116 0.407 -0.062 RESID 45 (F): -2.763 -0.082 0.072 0.035 0.477 -0.405 RESID 46 (A): 1.928 -0.020 -0.391 -0.143 -0.029 0.193 RESID 47 (G): -1.111 ----- -0.448 0.122 ----- -0.457 RESID 48 (K): 0.187 0.019 -1.081 -0.077 0.065 0.086 RESID 49 (Q): 0.079 0.060 -0.190 -0.857 -0.329 0.036 RESID 50 (L): -0.260 -0.137 0.949 0.475 -1.596 -0.016 RESID 51 (E): -0.599 0.004 -0.483 0.020 0.006 0.292 RESID 52 (D): -4.232 -0.243 -0.047 0.599 -0.217 -0.613 RESID 53 (G): 0.630 ----- 0.405 0.050 ----- 1.200 RESID 54 (R): -0.515 0.070 -0.351 0.209 -0.583 0.176 RESID 55 (T): -4.745 0.555 0.894 -1.991 1.771 -0.146 RESID 56 (L): -5.364 0.019 2.333 -0.122 -1.740 -0.391 RESID 57 (S): -0.072 0.300 1.559 -0.798 -0.118 0.461 RESID 58 (D): 2.181 0.019 -0.295 0.432 -0.200 0.424 RESID 59 (Y): -0.176 0.136 -0.544 0.795 2.489 -0.056 RESID 60 (N): -0.761 0.023 -0.330 -0.070 -0.101 0.460 RESID 61 (I): -1.019 -0.375 -0.713 0.297 -0.694 -0.195 RESID 62 (Q): 1.040 -0.053 1.387 0.065 -1.097 -0.439 RESID 63 (K): -1.888 0.106 -0.932 -0.602 0.687 -0.144 RESID 64 (E): -6.791 -0.421 -1.203 -0.062 -2.887 0.498 RESID 65 (S): -0.744 0.134 -2.647 1.533 1.383 -0.293 RESID 66 (T): -5.464 0.518 -0.065 -0.332 0.634 0.332 RESID 67 (L): -0.894 0.194 -0.518 0.174 1.127 0.188 RESID 68 (H): -2.110 0.226 -1.412 -0.438 -0.400 -0.115 RESID 69 (L): -0.887 -0.028 0.360 0.312 0.685 -0.081 RESID 70 (V): 5.581 -0.256 -0.386 0.985 0.661 0.563 RESID 71 (L): -0.204 0.252 0.669 0.140 -0.745 -0.349 RESID 72 (R): -0.122 -0.302 0.161 0.655 1.256 0.357 DATA CS_STAT_INFO N RMS: 2.663 ppm Count: 68 Average Difference: 1.061 +/- 2.461 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 74 Average Difference: -0.088 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 71 Average Difference: -0.062 +/- 0.952 ppm DATA CS_STAT_INFO CA RMS: 0.769 ppm Count: 71 Average Difference: 0.099 +/- 0.768 ppm DATA CS_STAT_INFO CB RMS: 1.219 ppm Count: 67 Average Difference: -0.308 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 68 Average Difference: -0.086 +/- 0.496 ppm ############################################################################ For conformer 112: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.161 2.059 RESID 2 (Q): HA 5.249 5.249 5.147 0.102 RESID 2 (Q): C 175.920 175.920 175.738 0.182 RESID 2 (Q): CA 55.080 55.080 54.731 0.349 RESID 2 (Q): CB 30.760 30.760 29.453 1.307 RESID 2 (Q): H 8.900 8.900 8.381 0.519 RESID 3 (I): N 115.340 115.340 116.996 -1.656 RESID 3 (I): HA 4.213 4.213 4.067 0.146 RESID 3 (I): C 172.450 172.450 173.278 -0.828 RESID 3 (I): CA 59.570 59.570 60.060 -0.490 RESID 3 (I): CB 42.210 42.210 41.382 0.828 RESID 3 (I): H 8.320 8.320 7.799 0.521 RESID 4 (F): N 118.110 118.110 120.340 -2.230 RESID 4 (F): HA 5.630 5.630 5.426 0.204 RESID 4 (F): C 175.320 175.320 175.623 -0.303 RESID 4 (F): CA 55.210 55.210 55.299 -0.089 RESID 4 (F): CB 41.480 41.480 42.037 -0.557 RESID 4 (F): H 8.610 8.610 7.707 0.903 RESID 5 (V): N 121.000 121.000 119.786 1.214 RESID 5 (V): HA 4.725 4.725 4.752 -0.027 RESID 5 (V): C 174.870 174.870 174.442 0.428 RESID 5 (V): CA 60.620 60.620 61.320 -0.700 RESID 5 (V): CB 34.230 34.230 34.475 -0.245 RESID 5 (V): H 9.300 9.300 8.414 0.886 RESID 6 (K): N 127.520 127.520 128.130 -0.610 RESID 6 (K): HA 5.367 5.367 5.169 0.198 RESID 6 (K): C 177.140 177.140 175.780 1.360 RESID 6 (K): CA 54.520 54.520 54.761 -0.241 RESID 6 (K): CB 35.050 35.050 35.746 -0.696 RESID 6 (K): H 8.820 8.820 8.883 -0.063 RESID 7 (T): N 115.400 115.400 118.184 -2.784 RESID 7 (T): HA 4.970 4.970 4.844 0.126 RESID 7 (T): C 176.910 176.910 176.283 0.627 RESID 7 (T): CA 60.470 60.470 59.718 0.752 RESID 7 (T): CB 70.630 70.630 71.124 -0.494 RESID 7 (T): H 8.730 8.730 8.232 0.498 RESID 8 (L): N 121.330 121.330 126.614 -5.284 RESID 8 (L): HA 4.310 4.310 3.980 0.330 RESID 8 (L): C 178.800 178.800 178.202 0.598 RESID 8 (L): CA 57.580 57.580 57.613 -0.033 RESID 8 (L): CB 41.970 41.970 41.458 0.512 RESID 8 (L): H 9.100 9.100 9.131 -0.031 RESID 9 (T): N 105.590 105.590 108.694 -3.104 RESID 9 (T): HA 4.428 4.428 4.254 0.174 RESID 9 (T): C 175.520 175.520 175.842 -0.322 RESID 9 (T): CA 61.400 61.400 62.770 -1.370 RESID 9 (T): CB 69.140 69.140 69.288 -0.148 RESID 9 (T): H 7.630 7.630 7.819 -0.189 RESID 10 (G): N 108.890 108.890 110.014 -1.124 RESID 10 (G): C 174.070 174.070 173.660 0.410 RESID 10 (G): CA 45.460 45.460 44.685 0.775 RESID 10 (G): H 7.810 7.810 8.176 -0.366 RESID 11 (K): N 121.600 121.600 121.655 -0.055 RESID 11 (K): HA 4.361 4.361 4.603 -0.242 RESID 11 (K): C 175.940 175.940 174.918 1.022 RESID 11 (K): CA 56.280 56.280 55.901 0.379 RESID 11 (K): CB 33.200 33.200 33.714 -0.514 RESID 11 (K): H 7.280 7.280 8.154 -0.874 RESID 12 (T): N 120.440 120.440 118.065 2.375 RESID 12 (T): HA 5.046 5.046 5.352 -0.306 RESID 12 (T): C 174.320 174.320 174.238 0.082 RESID 12 (T): CA 62.390 62.390 60.945 1.445 RESID 12 (T): CB 69.910 69.910 71.200 -1.290 RESID 12 (T): H 8.650 8.650 8.225 0.425 RESID 13 (I): N 127.110 127.110 123.116 3.994 RESID 13 (I): HA 4.544 4.544 4.455 0.089 RESID 13 (I): C 175.220 175.220 174.669 0.551 RESID 13 (I): CA 59.980 59.980 60.482 -0.502 RESID 13 (I): CB 40.950 40.950 41.792 -0.842 RESID 13 (I): H 9.450 9.450 8.770 0.680 RESID 14 (T): N 121.520 121.520 122.461 -0.941 RESID 14 (T): HA 4.964 4.964 4.759 0.205 RESID 14 (T): C 173.790 173.790 173.755 0.035 RESID 14 (T): CA 61.940 61.940 62.266 -0.326 RESID 14 (T): CB 69.650 69.650 69.233 0.417 RESID 14 (T): H 8.710 8.710 8.575 0.135 RESID 15 (L): N 124.800 124.800 126.421 -1.621 RESID 15 (L): HA 4.780 4.780 4.580 0.200 RESID 15 (L): C 174.670 174.670 175.984 -1.314 RESID 15 (L): CA 52.830 52.830 54.218 -1.388 RESID 15 (L): CB 47.070 47.070 42.728 4.342 RESID 15 (L): H 8.710 8.710 8.258 0.452 RESID 16 (E): N 122.160 122.160 123.408 -1.248 RESID 16 (E): HA 4.917 4.917 4.996 -0.079 RESID 16 (E): C 175.860 175.860 176.037 -0.177 RESID 16 (E): CA 54.820 54.820 55.498 -0.678 RESID 16 (E): CB 29.450 29.450 30.200 -0.750 RESID 16 (E): H 8.140 8.140 8.539 -0.399 RESID 17 (V): N 117.210 117.210 119.834 -2.624 RESID 17 (V): HA 4.714 4.714 4.460 0.254 RESID 17 (V): C 174.160 174.160 174.688 -0.528 RESID 17 (V): CA 58.430 58.430 59.103 -0.673 RESID 17 (V): CB 36.400 36.400 34.423 1.977 RESID 17 (V): H 8.900 8.900 8.840 0.060 RESID 18 (E): N 118.990 118.990 119.734 -0.744 RESID 18 (E): HA 5.079 5.079 4.941 0.138 RESID 18 (E): C 176.160 176.160 175.414 0.746 RESID 18 (E): CA 52.720 52.720 52.296 0.424 RESID 18 (E): CB 30.310 30.310 32.425 -2.115 RESID 18 (E): H 8.640 8.640 8.063 0.577 RESID 19 (P): HA 4.141 4.141 4.134 0.007 RESID 19 (P): C 175.310 175.310 178.118 -2.808 RESID 19 (P): CA 65.470 65.470 65.590 -0.120 RESID 19 (P): CB 31.950 31.950 31.838 0.112 RESID 20 (S): N 103.400 103.400 111.990 -8.590 RESID 20 (S): HA 4.370 4.370 4.201 0.169 RESID 20 (S): C 174.660 174.660 175.015 -0.355 RESID 20 (S): CA 57.400 57.400 59.976 -2.576 RESID 20 (S): CB 63.370 63.370 62.776 0.594 RESID 20 (S): H 7.040 7.040 8.066 -1.026 RESID 21 (D): N 123.480 123.480 123.035 0.445 RESID 21 (D): HA 4.695 4.695 4.620 0.075 RESID 21 (D): C 176.360 176.360 175.606 0.754 RESID 21 (D): CA 55.700 55.700 55.969 -0.269 RESID 21 (D): CB 40.800 40.800 41.470 -0.670 RESID 21 (D): H 8.030 8.030 8.005 0.025 RESID 22 (T): N 108.800 108.800 113.788 -4.988 RESID 22 (T): HA 4.920 4.920 4.994 -0.074 RESID 22 (T): C 176.750 176.750 175.769 0.981 RESID 22 (T): CA 59.690 59.690 61.027 -1.337 RESID 22 (T): CB 71.200 71.200 70.958 0.242 RESID 22 (T): H 7.900 7.900 8.220 -0.320 RESID 23 (I): N 121.190 121.190 122.118 -0.928 RESID 23 (I): HA 3.657 3.657 3.947 -0.290 RESID 23 (I): C 179.040 179.040 177.704 1.336 RESID 23 (I): CA 62.260 62.260 61.607 0.653 RESID 23 (I): CB 34.350 34.350 36.074 -1.724 RESID 23 (I): H 8.560 8.560 9.021 -0.461 RESID 24 (E): N 120.830 120.830 121.264 -0.434 RESID 24 (E): HA 3.917 3.917 3.874 0.043 RESID 24 (E): C 178.640 178.640 178.681 -0.041 RESID 24 (E): CA 60.220 60.220 59.920 0.299 RESID 24 (E): CB 28.280 28.280 29.469 -1.189 RESID 24 (E): H 9.760 9.760 7.945 1.815 RESID 25 (N): N 120.570 120.570 117.431 3.139 RESID 25 (N): HA 4.525 4.525 4.619 -0.094 RESID 25 (N): C 178.380 178.380 178.336 0.044 RESID 25 (N): CA 56.060 56.060 55.498 0.562 RESID 25 (N): CB 38.450 38.450 38.393 0.057 RESID 25 (N): H 7.920 7.920 7.770 0.150 RESID 26 (V): N 121.710 121.710 121.658 0.052 RESID 26 (V): HA 3.397 3.397 3.582 -0.185 RESID 26 (V): C 177.950 177.950 177.928 0.022 RESID 26 (V): CA 67.660 67.660 66.745 0.915 RESID 26 (V): CB 30.840 30.840 30.981 -0.141 RESID 26 (V): H 8.070 8.070 8.335 -0.265 RESID 27 (K): N 118.860 118.860 119.107 -0.247 RESID 27 (K): HA 4.580 4.580 4.266 0.314 RESID 27 (K): C 180.550 180.550 179.204 1.346 RESID 27 (K): CA 59.250 59.250 59.403 -0.153 RESID 27 (K): CB 33.730 33.730 32.168 1.562 RESID 27 (K): H 8.560 8.560 8.291 0.269 RESID 28 (A): N 123.440 123.440 121.129 2.311 RESID 28 (A): HA 4.160 4.160 4.140 0.020 RESID 28 (A): C 180.300 180.300 178.709 1.591 RESID 28 (A): CA 55.370 55.370 54.871 0.499 RESID 28 (A): CB 17.710 17.710 18.487 -0.777 RESID 28 (A): H 8.060 8.060 7.768 0.292 RESID 29 (K): N 119.940 119.940 119.981 -0.041 RESID 29 (K): HA 4.207 4.207 4.053 0.154 RESID 29 (K): C 180.320 180.320 178.970 1.350 RESID 29 (K): CA 59.650 59.650 59.311 0.339 RESID 29 (K): CB 33.290 33.290 32.352 0.938 RESID 29 (K): H 7.850 7.850 7.503 0.347 RESID 30 (I): N 121.080 121.080 120.025 1.055 RESID 30 (I): HA 3.507 3.507 3.580 -0.073 RESID 30 (I): C 178.310 178.310 177.524 0.786 RESID 30 (I): CA 66.150 66.150 64.814 1.336 RESID 30 (I): CB 36.800 36.800 37.470 -0.670 RESID 30 (I): H 8.280 8.280 8.105 0.175 RESID 31 (Q): N 123.490 123.490 120.754 2.736 RESID 31 (Q): HA 3.829 3.829 4.046 -0.217 RESID 31 (Q): C 178.890 178.890 177.915 0.975 RESID 31 (Q): CA 60.000 60.000 58.815 1.185 RESID 31 (Q): CB 27.720 27.720 28.053 -0.333 RESID 31 (Q): H 8.580 8.580 7.942 0.638 RESID 32 (D): N 119.360 119.360 118.267 1.093 RESID 32 (D): HA 4.354 4.354 4.428 -0.074 RESID 32 (D): C 177.250 177.250 178.455 -1.205 RESID 32 (D): CA 57.190 57.190 56.622 0.568 RESID 32 (D): CB 40.580 40.580 40.923 -0.343 RESID 32 (D): H 8.010 8.010 7.718 0.292 RESID 33 (K): N 115.130 115.130 117.494 -2.364 RESID 33 (K): HA 4.337 4.337 4.297 0.040 RESID 33 (K): C 177.870 177.870 177.830 0.040 RESID 33 (K): CA 58.050 58.050 57.749 0.301 RESID 33 (K): CB 34.170 34.170 32.951 1.219 RESID 33 (K): H 7.430 7.430 7.745 -0.315 RESID 34 (E): N 113.870 113.870 114.082 -0.212 RESID 34 (E): HA 4.625 4.625 4.494 0.131 RESID 34 (E): C 177.840 177.840 177.187 0.653 RESID 34 (E): CA 55.170 55.170 56.336 -1.166 RESID 34 (E): CB 32.660 32.660 32.731 -0.071 RESID 34 (E): H 8.740 8.740 8.395 0.345 RESID 35 (G): N 108.650 108.650 108.779 -0.129 RESID 35 (G): C 173.960 173.960 174.387 -0.427 RESID 35 (G): CA 46.080 46.080 45.703 0.377 RESID 35 (G): H 8.530 8.530 7.924 0.606 RESID 36 (I): N 119.880 119.880 122.706 -2.826 RESID 36 (I): HA 4.445 4.445 4.263 0.182 RESID 36 (I): C 173.590 173.590 174.545 -0.955 RESID 36 (I): CA 57.750 57.750 58.483 -0.733 RESID 36 (I): CB 40.580 40.580 38.394 2.186 RESID 36 (I): H 6.150 6.150 7.738 -1.588 RESID 37 (P): HA 4.634 4.634 5.063 -0.429 RESID 37 (P): C 176.940 176.940 176.520 0.420 RESID 37 (P): CA 61.660 61.660 60.888 0.772 RESID 37 (P): CB 31.850 31.850 31.496 0.354 RESID 38 (P): HA 4.117 4.117 4.230 -0.113 RESID 38 (P): C 178.320 178.320 178.420 -0.100 RESID 38 (P): CA 66.260 66.260 65.249 1.011 RESID 38 (P): CB 32.890 32.890 31.564 1.327 RESID 39 (D): N 113.380 113.380 117.440 -4.060 RESID 39 (D): HA 4.430 4.430 4.347 0.083 RESID 39 (D): C 177.090 177.090 176.867 0.223 RESID 39 (D): CA 55.640 55.640 56.118 -0.478 RESID 39 (D): CB 39.540 39.540 40.190 -0.650 RESID 39 (D): H 8.550 8.550 8.659 -0.109 RESID 40 (Q): N 116.780 116.780 116.913 -0.133 RESID 40 (Q): HA 4.464 4.464 4.296 0.168 RESID 40 (Q): C 175.380 175.380 175.983 -0.603 RESID 40 (Q): CA 55.640 55.640 56.366 -0.726 RESID 40 (Q): CB 30.140 30.140 29.328 0.812 RESID 40 (Q): H 7.820 7.820 7.650 0.170 RESID 41 (Q): N 117.720 117.720 119.825 -2.105 RESID 41 (Q): HA 4.244 4.244 4.205 0.039 RESID 41 (Q): C 176.300 176.300 174.730 1.570 RESID 41 (Q): CA 56.470 56.470 55.965 0.505 RESID 41 (Q): CB 31.650 31.650 29.041 2.609 RESID 41 (Q): H 7.480 7.480 7.533 -0.053 RESID 42 (R): N 122.680 122.680 125.389 -2.709 RESID 42 (R): HA 4.500 4.500 4.534 -0.034 RESID 42 (R): C 174.050 174.050 174.268 -0.218 RESID 42 (R): CA 55.050 55.050 55.100 -0.050 RESID 42 (R): CB 31.750 31.750 31.721 0.029 RESID 42 (R): H 8.530 8.530 8.185 0.345 RESID 43 (L): N 124.040 124.040 127.875 -3.835 RESID 43 (L): C 175.290 175.290 175.721 -0.431 RESID 43 (L): CA 52.980 52.980 53.202 -0.222 RESID 43 (L): CB 45.790 45.790 43.620 2.170 RESID 43 (L): H 8.820 8.820 8.760 0.060 RESID 44 (I): N 121.920 121.920 119.622 2.298 RESID 44 (I): HA 4.992 4.992 5.490 -0.498 RESID 44 (I): C 176.060 176.060 174.157 1.903 RESID 44 (I): CA 58.980 58.980 59.299 -0.319 RESID 44 (I): CB 41.420 41.420 41.154 0.266 RESID 44 (I): H 9.030 9.030 8.030 1.000 RESID 45 (F): N 125.390 125.390 128.057 -2.667 RESID 45 (F): HA 5.045 5.045 4.993 0.052 RESID 45 (F): C 174.470 174.470 174.796 -0.326 RESID 45 (F): CA 57.020 57.020 56.935 0.085 RESID 45 (F): CB 43.760 43.760 42.863 0.897 RESID 45 (F): H 8.830 8.830 8.646 0.184 RESID 46 (A): N 132.200 132.200 130.578 1.622 RESID 46 (A): HA 3.690 3.690 3.700 -0.010 RESID 46 (A): C 177.290 177.290 177.460 -0.170 RESID 46 (A): CA 52.540 52.540 53.166 -0.626 RESID 46 (A): CB 16.570 16.570 16.777 -0.207 RESID 46 (A): H 8.810 8.810 8.914 -0.104 RESID 47 (G): N 102.340 102.340 102.426 -0.086 RESID 47 (G): C 173.810 173.810 174.652 -0.842 RESID 47 (G): CA 45.350 45.350 45.074 0.276 RESID 47 (G): H 8.130 8.130 8.431 -0.301 RESID 48 (K): N 121.570 121.570 120.441 1.129 RESID 48 (K): HA 4.622 4.622 4.586 0.036 RESID 48 (K): C 174.700 174.700 175.594 -0.894 RESID 48 (K): CA 54.550 54.550 54.670 -0.120 RESID 48 (K): CB 34.530 34.530 35.450 -0.920 RESID 48 (K): H 7.980 7.980 7.917 0.063 RESID 49 (Q): N 122.410 122.410 120.807 1.603 RESID 49 (Q): HA 4.560 4.560 4.385 0.175 RESID 49 (Q): C 175.670 175.670 175.998 -0.328 RESID 49 (Q): CA 55.740 55.740 57.362 -1.622 RESID 49 (Q): CB 29.000 29.000 29.406 -0.406 RESID 49 (Q): H 8.600 8.600 8.592 0.008 RESID 50 (L): N 125.520 125.520 124.419 1.101 RESID 50 (L): HA 4.090 4.090 4.024 0.066 RESID 50 (L): C 176.660 176.660 175.601 1.059 RESID 50 (L): CA 54.240 54.240 53.319 0.921 RESID 50 (L): CB 41.570 41.570 41.199 0.371 RESID 50 (L): H 8.530 8.530 8.364 0.166 RESID 51 (E): N 122.940 122.940 124.113 -1.173 RESID 51 (E): HA 4.488 4.488 4.174 0.314 RESID 51 (E): C 175.870 175.870 176.778 -0.908 RESID 51 (E): CA 55.960 55.960 56.954 -0.994 RESID 51 (E): CB 31.570 31.570 29.969 1.601 RESID 51 (E): H 8.400 8.400 8.623 -0.223 RESID 52 (D): N 120.030 120.030 124.640 -4.610 RESID 52 (D): HA 4.359 4.359 4.494 -0.135 RESID 52 (D): C 177.330 177.330 178.572 -1.242 RESID 52 (D): CA 56.960 56.960 57.883 -0.923 RESID 52 (D): CB 40.850 40.850 40.795 0.055 RESID 52 (D): H 8.160 8.160 8.793 -0.633 RESID 53 (G): N 106.660 106.660 105.488 1.172 RESID 53 (G): C 174.870 174.870 174.865 0.005 RESID 53 (G): CA 45.170 45.170 45.505 -0.335 RESID 53 (G): H 9.390 9.390 8.380 1.010 RESID 54 (R): N 119.050 119.050 120.462 -1.412 RESID 54 (R): HA 4.695 4.695 4.528 0.167 RESID 54 (R): C 175.350 175.350 175.816 -0.466 RESID 54 (R): CA 54.390 54.390 55.576 -1.186 RESID 54 (R): CB 32.650 32.650 32.113 0.537 RESID 54 (R): H 7.460 7.460 7.580 -0.120 RESID 55 (T): N 108.400 108.400 111.932 -3.532 RESID 55 (T): HA 5.240 5.240 4.964 0.276 RESID 55 (T): C 176.560 176.560 176.396 0.164 RESID 55 (T): CA 59.690 59.690 60.529 -0.839 RESID 55 (T): CB 72.260 72.260 70.534 1.726 RESID 55 (T): H 8.730 8.730 8.872 -0.142 RESID 56 (L): N 117.920 117.920 121.019 -3.099 RESID 56 (L): HA 4.060 4.060 3.907 0.153 RESID 56 (L): C 180.810 180.810 179.086 1.724 RESID 56 (L): CA 58.710 58.710 58.637 0.073 RESID 56 (L): CB 40.370 40.370 41.386 -1.016 RESID 56 (L): H 8.140 8.140 8.587 -0.447 RESID 57 (S): N 113.330 113.330 114.510 -1.180 RESID 57 (S): HA 4.370 4.370 4.109 0.261 RESID 57 (S): C 178.310 178.310 176.882 1.428 RESID 57 (S): CA 61.080 61.080 62.050 -0.970 RESID 57 (S): CB 62.530 62.530 62.623 -0.093 RESID 57 (S): H 8.470 8.470 7.988 0.482 RESID 58 (D): N 124.190 124.190 120.906 3.284 RESID 58 (D): HA 4.296 4.296 4.288 0.008 RESID 58 (D): C 177.400 177.400 177.280 0.120 RESID 58 (D): CA 57.180 57.180 56.782 0.398 RESID 58 (D): CB 40.100 40.100 40.462 -0.362 RESID 58 (D): H 7.930 7.930 7.870 0.060 RESID 59 (Y): N 115.510 115.510 116.063 -0.553 RESID 59 (Y): HA 4.670 4.670 4.520 0.150 RESID 59 (Y): C 174.700 174.700 175.428 -0.728 RESID 59 (Y): CA 58.250 58.250 58.041 0.209 RESID 59 (Y): CB 40.070 40.070 38.513 1.558 RESID 59 (Y): H 7.250 7.250 7.221 0.029 RESID 60 (N): N 115.900 115.900 115.500 0.400 RESID 60 (N): HA 4.355 4.355 4.369 -0.014 RESID 60 (N): C 174.340 174.340 174.349 -0.009 RESID 60 (N): CA 54.120 54.120 54.119 0.001 RESID 60 (N): CB 37.410 37.410 37.112 0.298 RESID 60 (N): H 8.150 8.150 7.984 0.166 RESID 61 (I): N 118.600 118.600 121.082 -2.482 RESID 61 (I): HA 3.393 3.393 4.056 -0.663 RESID 61 (I): C 174.610 174.610 174.943 -0.333 RESID 61 (I): CA 62.420 62.420 61.476 0.944 RESID 61 (I): CB 36.740 36.740 36.191 0.548 RESID 61 (I): H 7.250 7.250 7.692 -0.442 RESID 62 (Q): N 124.740 124.740 126.506 -1.766 RESID 62 (Q): HA 4.506 4.506 4.392 0.114 RESID 62 (Q): C 175.970 175.970 175.881 0.089 RESID 62 (Q): CA 53.660 53.660 54.717 -1.056 RESID 62 (Q): CB 31.650 31.650 29.468 2.182 RESID 62 (Q): H 7.610 7.610 7.884 -0.274 RESID 63 (K): N 120.300 120.300 118.300 2.000 RESID 63 (K): HA 4.001 4.001 3.789 0.212 RESID 63 (K): C 175.810 175.810 176.943 -1.133 RESID 63 (K): CA 57.790 57.790 58.087 -0.297 RESID 63 (K): CB 32.650 32.650 31.652 0.998 RESID 63 (K): H 8.490 8.490 8.500 -0.010 RESID 64 (E): N 113.950 113.950 118.794 -4.844 RESID 64 (E): HA 3.465 3.465 3.471 -0.006 RESID 64 (E): C 175.250 175.250 175.419 -0.169 RESID 64 (E): CA 57.890 57.890 57.565 0.325 RESID 64 (E): CB 25.900 25.900 29.030 -3.131 RESID 64 (E): H 9.280 9.280 8.950 0.330 RESID 65 (S): N 114.730 114.730 116.188 -1.458 RESID 65 (S): HA 4.640 4.640 4.506 0.134 RESID 65 (S): C 172.160 172.160 174.612 -2.452 RESID 65 (S): CA 60.890 60.890 59.488 1.402 RESID 65 (S): CB 64.910 64.910 63.453 1.458 RESID 65 (S): H 7.670 7.670 7.468 0.202 RESID 66 (T): N 117.110 117.110 122.582 -5.472 RESID 66 (T): HA 5.270 5.270 4.167 1.103 RESID 66 (T): C 173.950 173.950 174.138 -0.188 RESID 66 (T): CA 62.340 62.340 64.081 -1.741 RESID 66 (T): CB 70.080 70.080 69.107 0.973 RESID 66 (T): H 8.730 8.730 8.303 0.427 RESID 67 (L): N 127.110 127.110 128.179 -1.069 RESID 67 (L): HA 5.060 5.060 4.287 0.773 RESID 67 (L): C 175.770 175.770 176.061 -0.291 RESID 67 (L): CA 53.900 53.900 53.748 0.152 RESID 67 (L): CB 44.260 44.260 43.589 0.671 RESID 67 (L): H 9.410 9.410 8.469 0.941 RESID 68 (H): N 118.380 118.380 117.547 0.833 RESID 68 (H): HA 5.240 5.240 5.534 -0.294 RESID 68 (H): C 173.150 173.150 174.667 -1.517 RESID 68 (H): CA 55.000 55.000 54.748 0.252 RESID 68 (H): CB 30.530 30.530 32.368 -1.838 RESID 68 (H): H 9.230 9.230 8.483 0.747 RESID 69 (L): N 124.460 124.460 120.252 4.208 RESID 69 (L): HA 5.190 5.190 5.371 -0.181 RESID 69 (L): C 175.270 175.270 174.720 0.550 RESID 69 (L): CA 53.890 53.890 54.294 -0.404 RESID 69 (L): CB 44.380 44.380 46.085 -1.705 RESID 69 (L): H 8.340 8.340 8.007 0.333 RESID 70 (V): N 126.940 126.940 124.785 2.155 RESID 70 (V): HA 4.350 4.350 4.428 -0.078 RESID 70 (V): C 174.000 174.000 174.892 -0.892 RESID 70 (V): CA 60.800 60.800 61.029 -0.229 RESID 70 (V): CB 34.910 34.910 33.871 1.039 RESID 70 (V): H 9.200 9.200 8.098 1.102 RESID 71 (L): N 123.130 123.130 126.120 -2.990 RESID 71 (L): HA 5.060 5.060 4.537 0.522 RESID 71 (L): C 177.830 177.830 176.846 0.984 RESID 71 (L): CA 53.940 53.940 54.670 -0.730 RESID 71 (L): CB 42.850 42.850 43.035 -0.185 RESID 71 (L): H 8.120 8.120 8.457 -0.337 RESID 72 (R): N 123.490 123.490 120.640 2.850 RESID 72 (R): HA 4.301 4.301 4.578 -0.277 RESID 72 (R): C 175.350 175.350 175.284 0.066 RESID 72 (R): CA 55.610 55.610 55.318 0.292 RESID 72 (R): CB 31.350 31.350 31.962 -0.612 RESID 72 (R): H 8.580 8.580 8.453 0.127 N HA C CA CB H RESID 3 (I): -1.656 0.146 -0.828 -0.490 0.828 0.521 RESID 4 (F): -2.230 0.204 -0.303 -0.089 -0.557 0.903 RESID 5 (V): 1.214 -0.027 0.428 -0.700 -0.245 0.886 RESID 6 (K): -0.610 0.198 1.360 -0.241 -0.696 -0.063 RESID 7 (T): -2.784 0.126 0.627 0.752 -0.494 0.498 RESID 8 (L): -5.284 0.330 0.598 -0.033 0.512 -0.031 RESID 9 (T): -3.104 0.174 -0.322 -1.370 -0.148 -0.189 RESID 10 (G): -1.124 ----- 0.410 0.775 ----- -0.366 RESID 11 (K): -0.055 -0.242 1.022 0.379 -0.514 -0.874 RESID 12 (T): 2.375 -0.306 0.082 1.445 -1.290 0.425 RESID 13 (I): 3.994 0.089 0.551 -0.502 -0.842 0.680 RESID 14 (T): -0.941 0.205 0.035 -0.326 0.417 0.135 RESID 15 (L): -1.621 0.200 -1.314 -1.388 4.342 0.452 RESID 16 (E): -1.248 -0.079 -0.177 -0.678 -0.750 -0.399 RESID 17 (V): -2.624 0.254 -0.528 -0.673 1.977 0.060 RESID 18 (E): -0.744 0.138 0.746 0.424 -2.115 0.577 RESID 19 (P): ----- 0.007 -2.808 -0.120 0.112 ----- RESID 20 (S): -8.590 0.169 -0.355 -2.576 0.594 -1.026 RESID 21 (D): 0.445 0.075 0.754 -0.269 -0.670 0.025 RESID 22 (T): -4.988 -0.074 0.981 -1.337 0.242 -0.320 RESID 23 (I): -0.928 -0.290 1.336 0.653 -1.724 -0.461 RESID 24 (E): -0.434 0.043 -0.041 0.299 -1.189 1.815 RESID 25 (N): 3.139 -0.094 0.044 0.562 0.057 0.150 RESID 26 (V): 0.052 -0.185 0.022 0.915 -0.141 -0.265 RESID 27 (K): -0.247 0.314 1.346 -0.153 1.562 0.269 RESID 28 (A): 2.311 0.020 1.591 0.499 -0.777 0.292 RESID 29 (K): -0.041 0.154 1.350 0.339 0.938 0.347 RESID 30 (I): 1.055 -0.073 0.786 1.336 -0.670 0.175 RESID 31 (Q): 2.736 -0.217 0.975 1.185 -0.333 0.638 RESID 32 (D): 1.093 -0.074 -1.205 0.568 -0.343 0.292 RESID 33 (K): -2.364 0.040 0.040 0.301 1.219 -0.315 RESID 34 (E): -0.212 0.131 0.653 -1.166 -0.071 0.345 RESID 35 (G): -0.129 ----- -0.427 0.377 ----- 0.606 RESID 36 (I): -2.826 0.182 -0.955 -0.733 2.186 -1.588 RESID 37 (P): ----- -0.429 0.420 0.772 0.354 ----- RESID 38 (P): ----- -0.113 -0.100 1.011 1.327 ----- RESID 39 (D): -4.060 0.083 0.223 -0.478 -0.650 -0.109 RESID 40 (Q): -0.133 0.168 -0.603 -0.726 0.812 0.170 RESID 41 (Q): -2.105 0.039 1.570 0.505 2.609 -0.053 RESID 42 (R): -2.709 -0.034 -0.218 -0.050 0.029 0.345 RESID 43 (L): -3.835 ----- -0.431 -0.222 2.170 0.060 RESID 44 (I): 2.298 -0.498 1.903 -0.319 0.266 1.000 RESID 45 (F): -2.667 0.052 -0.326 0.085 0.897 0.184 RESID 46 (A): 1.622 -0.010 -0.170 -0.626 -0.207 -0.104 RESID 47 (G): -0.086 ----- -0.842 0.276 ----- -0.301 RESID 48 (K): 1.129 0.036 -0.894 -0.120 -0.920 0.063 RESID 49 (Q): 1.603 0.175 -0.328 -1.622 -0.406 0.008 RESID 50 (L): 1.101 0.066 1.059 0.921 0.371 0.166 RESID 51 (E): -1.173 0.314 -0.908 -0.994 1.601 -0.223 RESID 52 (D): -4.610 -0.135 -1.242 -0.923 0.055 -0.633 RESID 53 (G): 1.172 ----- 0.005 -0.335 ----- 1.010 RESID 54 (R): -1.412 0.167 -0.466 -1.186 0.537 -0.120 RESID 55 (T): -3.532 0.276 0.164 -0.839 1.726 -0.142 RESID 56 (L): -3.099 0.153 1.724 0.073 -1.016 -0.447 RESID 57 (S): -1.180 0.261 1.428 -0.970 -0.093 0.482 RESID 58 (D): 3.284 0.008 0.120 0.398 -0.362 0.060 RESID 59 (Y): -0.553 0.150 -0.728 0.209 1.558 0.029 RESID 60 (N): 0.400 -0.014 -0.009 0.001 0.298 0.166 RESID 61 (I): -2.482 -0.663 -0.333 0.944 0.548 -0.442 RESID 62 (Q): -1.766 0.114 0.089 -1.056 2.182 -0.274 RESID 63 (K): 2.000 0.212 -1.133 -0.297 0.998 -0.010 RESID 64 (E): -4.844 -0.006 -0.169 0.325 -3.131 0.330 RESID 65 (S): -1.458 0.134 -2.452 1.402 1.458 0.202 RESID 66 (T): -5.472 1.103 -0.188 -1.741 0.973 0.427 RESID 67 (L): -1.069 0.773 -0.291 0.152 0.671 0.941 RESID 68 (H): 0.833 -0.294 -1.517 0.252 -1.838 0.747 RESID 69 (L): 4.208 -0.181 0.550 -0.404 -1.705 0.333 RESID 70 (V): 2.155 -0.078 -0.892 -0.229 1.039 1.102 RESID 71 (L): -2.990 0.522 0.984 -0.730 -0.185 -0.337 RESID 72 (R): 2.850 -0.277 0.066 0.292 -0.612 0.127 DATA CS_STAT_INFO N RMS: 2.620 ppm Count: 68 Average Difference: 0.748 +/- 2.530 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 74 Average Difference: -0.086 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.917 ppm Count: 71 Average Difference: -0.038 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 0.804 ppm Count: 71 Average Difference: 0.112 +/- 0.802 ppm DATA CS_STAT_INFO CB RMS: 1.244 ppm Count: 67 Average Difference: -0.210 +/- 1.236 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 68 Average Difference: -0.139 +/- 0.530 ppm ############################################################################ For conformer 113: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 117.698 5.522 RESID 2 (Q): HA 5.249 5.249 5.451 -0.202 RESID 2 (Q): C 175.920 175.920 174.571 1.349 RESID 2 (Q): CA 55.080 55.080 53.803 1.277 RESID 2 (Q): CB 30.760 30.760 32.179 -1.419 RESID 2 (Q): H 8.900 8.900 8.314 0.586 RESID 3 (I): N 115.340 115.340 115.225 0.115 RESID 3 (I): HA 4.213 4.213 4.214 -0.001 RESID 3 (I): C 172.450 172.450 173.486 -1.036 RESID 3 (I): CA 59.570 59.570 59.526 0.044 RESID 3 (I): CB 42.210 42.210 41.268 0.942 RESID 3 (I): H 8.320 8.320 8.580 -0.260 RESID 4 (F): N 118.110 118.110 119.559 -1.449 RESID 4 (F): HA 5.630 5.630 5.226 0.404 RESID 4 (F): C 175.320 175.320 175.304 0.016 RESID 4 (F): CA 55.210 55.210 55.284 -0.074 RESID 4 (F): CB 41.480 41.480 41.126 0.354 RESID 4 (F): H 8.610 8.610 7.829 0.781 RESID 5 (V): N 121.000 121.000 124.406 -3.406 RESID 5 (V): HA 4.725 4.725 4.555 0.170 RESID 5 (V): C 174.870 174.870 174.829 0.041 RESID 5 (V): CA 60.620 60.620 62.170 -1.550 RESID 5 (V): CB 34.230 34.230 32.980 1.250 RESID 5 (V): H 9.300 9.300 9.164 0.136 RESID 6 (K): N 127.520 127.520 128.508 -0.988 RESID 6 (K): HA 5.367 5.367 5.450 -0.083 RESID 6 (K): C 177.140 177.140 176.576 0.564 RESID 6 (K): CA 54.520 54.520 54.009 0.511 RESID 6 (K): CB 35.050 35.050 36.171 -1.121 RESID 6 (K): H 8.820 8.820 9.158 -0.338 RESID 7 (T): N 115.400 115.400 116.421 -1.021 RESID 7 (T): HA 4.970 4.970 4.545 0.425 RESID 7 (T): C 176.910 176.910 176.625 0.285 RESID 7 (T): CA 60.470 60.470 61.373 -0.903 RESID 7 (T): CB 70.630 70.630 70.303 0.327 RESID 7 (T): H 8.730 8.730 8.399 0.331 RESID 8 (L): N 121.330 121.330 121.213 0.117 RESID 8 (L): HA 4.310 4.310 4.232 0.078 RESID 8 (L): C 178.800 178.800 177.106 1.694 RESID 8 (L): CA 57.580 57.580 57.752 -0.172 RESID 8 (L): CB 41.970 41.970 42.156 -0.186 RESID 8 (L): H 9.100 9.100 8.453 0.647 RESID 9 (T): N 105.590 105.590 107.532 -1.942 RESID 9 (T): HA 4.428 4.428 4.239 0.189 RESID 9 (T): C 175.520 175.520 175.517 0.003 RESID 9 (T): CA 61.400 61.400 62.570 -1.170 RESID 9 (T): CB 69.140 69.140 68.855 0.285 RESID 9 (T): H 7.630 7.630 7.777 -0.147 RESID 10 (G): N 108.890 108.890 110.624 -1.734 RESID 10 (G): C 174.070 174.070 173.974 0.096 RESID 10 (G): CA 45.460 45.460 44.709 0.751 RESID 10 (G): H 7.810 7.810 7.577 0.233 RESID 11 (K): N 121.600 121.600 122.047 -0.447 RESID 11 (K): HA 4.361 4.361 4.249 0.112 RESID 11 (K): C 175.940 175.940 175.641 0.299 RESID 11 (K): CA 56.280 56.280 56.959 -0.679 RESID 11 (K): CB 33.200 33.200 33.496 -0.296 RESID 11 (K): H 7.280 7.280 7.933 -0.653 RESID 12 (T): N 120.440 120.440 118.654 1.786 RESID 12 (T): HA 5.046 5.046 5.192 -0.146 RESID 12 (T): C 174.320 174.320 174.540 -0.220 RESID 12 (T): CA 62.390 62.390 61.989 0.401 RESID 12 (T): CB 69.910 69.910 69.905 0.005 RESID 12 (T): H 8.650 8.650 8.229 0.421 RESID 13 (I): N 127.110 127.110 126.740 0.370 RESID 13 (I): HA 4.544 4.544 4.503 0.041 RESID 13 (I): C 175.220 175.220 174.480 0.740 RESID 13 (I): CA 59.980 59.980 60.483 -0.504 RESID 13 (I): CB 40.950 40.950 41.969 -1.019 RESID 13 (I): H 9.450 9.450 8.858 0.592 RESID 14 (T): N 121.520 121.520 124.003 -2.483 RESID 14 (T): HA 4.964 4.964 4.909 0.055 RESID 14 (T): C 173.790 173.790 173.925 -0.135 RESID 14 (T): CA 61.940 61.940 62.689 -0.749 RESID 14 (T): CB 69.650 69.650 69.513 0.137 RESID 14 (T): H 8.710 8.710 8.487 0.223 RESID 15 (L): N 124.800 124.800 128.548 -3.748 RESID 15 (L): HA 4.780 4.780 4.668 0.112 RESID 15 (L): C 174.670 174.670 175.238 -0.568 RESID 15 (L): CA 52.830 52.830 53.670 -0.840 RESID 15 (L): CB 47.070 47.070 45.706 1.363 RESID 15 (L): H 8.710 8.710 8.767 -0.057 RESID 16 (E): N 122.160 122.160 125.189 -3.029 RESID 16 (E): HA 4.917 4.917 5.079 -0.162 RESID 16 (E): C 175.860 175.860 175.405 0.455 RESID 16 (E): CA 54.820 54.820 55.527 -0.707 RESID 16 (E): CB 29.450 29.450 30.679 -1.229 RESID 16 (E): H 8.140 8.140 8.751 -0.611 RESID 17 (V): N 117.210 117.210 119.282 -2.072 RESID 17 (V): HA 4.714 4.714 4.688 0.026 RESID 17 (V): C 174.160 174.160 174.561 -0.401 RESID 17 (V): CA 58.430 58.430 59.021 -0.591 RESID 17 (V): CB 36.400 36.400 35.449 0.951 RESID 17 (V): H 8.900 8.900 8.983 -0.083 RESID 18 (E): N 118.990 118.990 122.895 -3.905 RESID 18 (E): HA 5.079 5.079 4.937 0.142 RESID 18 (E): C 176.160 176.160 175.936 0.224 RESID 18 (E): CA 52.720 52.720 52.570 0.150 RESID 18 (E): CB 30.310 30.310 30.623 -0.313 RESID 18 (E): H 8.640 8.640 8.359 0.281 RESID 19 (P): HA 4.141 4.141 4.105 0.036 RESID 19 (P): C 175.310 175.310 178.161 -2.851 RESID 19 (P): CA 65.470 65.470 66.045 -0.575 RESID 19 (P): CB 31.950 31.950 31.974 -0.024 RESID 20 (S): N 103.400 103.400 109.591 -6.191 RESID 20 (S): HA 4.370 4.370 4.236 0.134 RESID 20 (S): C 174.660 174.660 174.379 0.281 RESID 20 (S): CA 57.400 57.400 58.926 -1.526 RESID 20 (S): CB 63.370 63.370 62.889 0.481 RESID 20 (S): H 7.040 7.040 7.968 -0.928 RESID 21 (D): N 123.480 123.480 123.302 0.178 RESID 21 (D): HA 4.695 4.695 4.606 0.089 RESID 21 (D): C 176.360 176.360 176.045 0.315 RESID 21 (D): CA 55.700 55.700 55.708 -0.008 RESID 21 (D): CB 40.800 40.800 41.441 -0.641 RESID 21 (D): H 8.030 8.030 7.646 0.384 RESID 22 (T): N 108.800 108.800 113.837 -5.037 RESID 22 (T): HA 4.920 4.920 4.511 0.409 RESID 22 (T): C 176.750 176.750 175.902 0.848 RESID 22 (T): CA 59.690 59.690 62.178 -2.488 RESID 22 (T): CB 71.200 71.200 70.511 0.689 RESID 22 (T): H 7.900 7.900 8.205 -0.305 RESID 23 (I): N 121.190 121.190 121.874 -0.684 RESID 23 (I): HA 3.657 3.657 3.819 -0.162 RESID 23 (I): C 179.040 179.040 177.612 1.428 RESID 23 (I): CA 62.260 62.260 60.841 1.419 RESID 23 (I): CB 34.350 34.350 35.881 -1.531 RESID 23 (I): H 8.560 8.560 9.023 -0.463 RESID 24 (E): N 120.830 120.830 120.899 -0.069 RESID 24 (E): HA 3.917 3.917 3.871 0.046 RESID 24 (E): C 178.640 178.640 178.512 0.128 RESID 24 (E): CA 60.220 60.220 60.071 0.149 RESID 24 (E): CB 28.280 28.280 29.435 -1.155 RESID 24 (E): H 9.760 9.760 8.031 1.729 RESID 25 (N): N 120.570 120.570 117.675 2.895 RESID 25 (N): HA 4.525 4.525 4.562 -0.037 RESID 25 (N): C 178.380 178.380 178.018 0.362 RESID 25 (N): CA 56.060 56.060 55.687 0.373 RESID 25 (N): CB 38.450 38.450 38.045 0.405 RESID 25 (N): H 7.920 7.920 8.131 -0.211 RESID 26 (V): N 121.710 121.710 120.590 1.120 RESID 26 (V): HA 3.397 3.397 3.473 -0.076 RESID 26 (V): C 177.950 177.950 177.722 0.228 RESID 26 (V): CA 67.660 67.660 67.019 0.641 RESID 26 (V): CB 30.840 30.840 31.419 -0.580 RESID 26 (V): H 8.070 8.070 8.135 -0.065 RESID 27 (K): N 118.860 118.860 119.253 -0.393 RESID 27 (K): HA 4.580 4.580 4.234 0.346 RESID 27 (K): C 180.550 180.550 179.101 1.449 RESID 27 (K): CA 59.250 59.250 59.424 -0.174 RESID 27 (K): CB 33.730 33.730 32.172 1.558 RESID 27 (K): H 8.560 8.560 7.798 0.762 RESID 28 (A): N 123.440 123.440 121.044 2.396 RESID 28 (A): HA 4.160 4.160 4.072 0.088 RESID 28 (A): C 180.300 180.300 178.980 1.320 RESID 28 (A): CA 55.370 55.370 55.163 0.207 RESID 28 (A): CB 17.710 17.710 18.320 -0.610 RESID 28 (A): H 8.060 8.060 8.244 -0.184 RESID 29 (K): N 119.940 119.940 119.433 0.507 RESID 29 (K): HA 4.207 4.207 4.115 0.092 RESID 29 (K): C 180.320 180.320 179.168 1.152 RESID 29 (K): CA 59.650 59.650 59.063 0.587 RESID 29 (K): CB 33.290 33.290 32.426 0.864 RESID 29 (K): H 7.850 7.850 7.574 0.276 RESID 30 (I): N 121.080 121.080 120.639 0.441 RESID 30 (I): HA 3.507 3.507 3.629 -0.122 RESID 30 (I): C 178.310 178.310 177.251 1.059 RESID 30 (I): CA 66.150 66.150 65.364 0.786 RESID 30 (I): CB 36.800 36.800 37.618 -0.818 RESID 30 (I): H 8.280 8.280 8.449 -0.169 RESID 31 (Q): N 123.490 123.490 119.992 3.498 RESID 31 (Q): HA 3.829 3.829 3.919 -0.090 RESID 31 (Q): C 178.890 178.890 178.362 0.528 RESID 31 (Q): CA 60.000 60.000 59.530 0.470 RESID 31 (Q): CB 27.720 27.720 28.332 -0.612 RESID 31 (Q): H 8.580 8.580 8.094 0.486 RESID 32 (D): N 119.360 119.360 119.928 -0.568 RESID 32 (D): HA 4.354 4.354 4.362 -0.008 RESID 32 (D): C 177.250 177.250 177.754 -0.504 RESID 32 (D): CA 57.190 57.190 57.058 0.132 RESID 32 (D): CB 40.580 40.580 40.771 -0.191 RESID 32 (D): H 8.010 8.010 8.282 -0.272 RESID 33 (K): N 115.130 115.130 116.452 -1.322 RESID 33 (K): HA 4.337 4.337 4.466 -0.129 RESID 33 (K): C 177.870 177.870 178.073 -0.203 RESID 33 (K): CA 58.050 58.050 57.132 0.918 RESID 33 (K): CB 34.170 34.170 33.384 0.786 RESID 33 (K): H 7.430 7.430 7.513 -0.083 RESID 34 (E): N 113.870 113.870 115.915 -2.045 RESID 34 (E): HA 4.625 4.625 4.492 0.133 RESID 34 (E): C 177.840 177.840 177.523 0.317 RESID 34 (E): CA 55.170 55.170 55.430 -0.260 RESID 34 (E): CB 32.660 32.660 31.406 1.254 RESID 34 (E): H 8.740 8.740 8.284 0.456 RESID 35 (G): N 108.650 108.650 109.343 -0.693 RESID 35 (G): C 173.960 173.960 174.529 -0.569 RESID 35 (G): CA 46.080 46.080 45.839 0.242 RESID 35 (G): H 8.530 8.530 8.182 0.348 RESID 36 (I): N 119.880 119.880 122.415 -2.535 RESID 36 (I): HA 4.445 4.445 4.274 0.171 RESID 36 (I): C 173.590 173.590 174.234 -0.644 RESID 36 (I): CA 57.750 57.750 57.866 -0.116 RESID 36 (I): CB 40.580 40.580 38.662 1.918 RESID 36 (I): H 6.150 6.150 7.595 -1.445 RESID 37 (P): HA 4.634 4.634 4.806 -0.172 RESID 37 (P): C 176.940 176.940 176.104 0.836 RESID 37 (P): CA 61.660 61.660 60.860 0.800 RESID 37 (P): CB 31.850 31.850 31.177 0.673 RESID 38 (P): HA 4.117 4.117 4.087 0.030 RESID 38 (P): C 178.320 178.320 178.331 -0.011 RESID 38 (P): CA 66.260 66.260 65.980 0.281 RESID 38 (P): CB 32.890 32.890 31.840 1.050 RESID 39 (D): N 113.380 113.380 114.703 -1.323 RESID 39 (D): HA 4.430 4.430 4.321 0.109 RESID 39 (D): C 177.090 177.090 177.703 -0.613 RESID 39 (D): CA 55.640 55.640 56.739 -1.099 RESID 39 (D): CB 39.540 39.540 40.323 -0.783 RESID 39 (D): H 8.550 8.550 8.673 -0.123 RESID 40 (Q): N 116.780 116.780 116.450 0.330 RESID 40 (Q): HA 4.464 4.464 4.391 0.073 RESID 40 (Q): C 175.380 175.380 176.710 -1.330 RESID 40 (Q): CA 55.640 55.640 56.215 -0.575 RESID 40 (Q): CB 30.140 30.140 29.679 0.461 RESID 40 (Q): H 7.820 7.820 8.111 -0.291 RESID 41 (Q): N 117.720 117.720 120.000 -2.280 RESID 41 (Q): HA 4.244 4.244 4.136 0.108 RESID 41 (Q): C 176.300 176.300 175.747 0.553 RESID 41 (Q): CA 56.470 56.470 57.120 -0.650 RESID 41 (Q): CB 31.650 31.650 28.933 2.716 RESID 41 (Q): H 7.480 7.480 7.388 0.092 RESID 42 (R): N 122.680 122.680 123.229 -0.549 RESID 42 (R): HA 4.500 4.500 4.510 -0.010 RESID 42 (R): C 174.050 174.050 174.615 -0.565 RESID 42 (R): CA 55.050 55.050 55.202 -0.152 RESID 42 (R): CB 31.750 31.750 32.702 -0.952 RESID 42 (R): H 8.530 8.530 8.393 0.137 RESID 43 (L): N 124.040 124.040 125.123 -1.083 RESID 43 (L): C 175.290 175.290 175.421 -0.131 RESID 43 (L): CA 52.980 52.980 53.746 -0.766 RESID 43 (L): CB 45.790 45.790 44.580 1.210 RESID 43 (L): H 8.820 8.820 8.687 0.133 RESID 44 (I): N 121.920 121.920 122.524 -0.604 RESID 44 (I): HA 4.992 4.992 4.871 0.121 RESID 44 (I): C 176.060 176.060 174.411 1.649 RESID 44 (I): CA 58.980 58.980 60.096 -1.116 RESID 44 (I): CB 41.420 41.420 42.495 -1.075 RESID 44 (I): H 9.030 9.030 8.242 0.788 RESID 45 (F): N 125.390 125.390 125.393 -0.003 RESID 45 (F): HA 5.045 5.045 4.972 0.073 RESID 45 (F): C 174.470 174.470 174.431 0.039 RESID 45 (F): CA 57.020 57.020 57.115 -0.095 RESID 45 (F): CB 43.760 43.760 42.797 0.963 RESID 45 (F): H 8.830 8.830 8.228 0.602 RESID 46 (A): N 132.200 132.200 127.642 4.558 RESID 46 (A): HA 3.690 3.690 3.601 0.089 RESID 46 (A): C 177.290 177.290 177.691 -0.401 RESID 46 (A): CA 52.540 52.540 52.607 -0.067 RESID 46 (A): CB 16.570 16.570 16.618 -0.048 RESID 46 (A): H 8.810 8.810 8.569 0.241 RESID 47 (G): N 102.340 102.340 104.065 -1.725 RESID 47 (G): C 173.810 173.810 174.234 -0.424 RESID 47 (G): CA 45.350 45.350 45.053 0.297 RESID 47 (G): H 8.130 8.130 8.567 -0.437 RESID 48 (K): N 121.570 121.570 122.027 -0.457 RESID 48 (K): HA 4.622 4.622 4.639 -0.017 RESID 48 (K): C 174.700 174.700 175.752 -1.052 RESID 48 (K): CA 54.550 54.550 55.123 -0.573 RESID 48 (K): CB 34.530 34.530 33.877 0.653 RESID 48 (K): H 7.980 7.980 7.818 0.162 RESID 49 (Q): N 122.410 122.410 125.696 -3.286 RESID 49 (Q): HA 4.560 4.560 4.254 0.306 RESID 49 (Q): C 175.670 175.670 175.416 0.254 RESID 49 (Q): CA 55.740 55.740 56.169 -0.428 RESID 49 (Q): CB 29.000 29.000 29.587 -0.587 RESID 49 (Q): H 8.600 8.600 8.589 0.011 RESID 50 (L): N 125.520 125.520 125.573 -0.053 RESID 50 (L): HA 4.090 4.090 3.961 0.129 RESID 50 (L): C 176.660 176.660 175.957 0.703 RESID 50 (L): CA 54.240 54.240 54.073 0.167 RESID 50 (L): CB 41.570 41.570 42.427 -0.857 RESID 50 (L): H 8.530 8.530 8.250 0.280 RESID 51 (E): N 122.940 122.940 123.545 -0.605 RESID 51 (E): HA 4.488 4.488 4.362 0.126 RESID 51 (E): C 175.870 175.870 176.486 -0.616 RESID 51 (E): CA 55.960 55.960 55.119 0.841 RESID 51 (E): CB 31.570 31.570 31.567 0.003 RESID 51 (E): H 8.400 8.400 7.941 0.459 RESID 52 (D): N 120.030 120.030 126.869 -6.839 RESID 52 (D): HA 4.359 4.359 4.407 -0.048 RESID 52 (D): C 177.330 177.330 177.685 -0.355 RESID 52 (D): CA 56.960 56.960 57.634 -0.674 RESID 52 (D): CB 40.850 40.850 40.710 0.140 RESID 52 (D): H 8.160 8.160 8.784 -0.624 RESID 53 (G): N 106.660 106.660 104.965 1.695 RESID 53 (G): C 174.870 174.870 174.259 0.611 RESID 53 (G): CA 45.170 45.170 44.807 0.363 RESID 53 (G): H 9.390 9.390 8.338 1.052 RESID 54 (R): N 119.050 119.050 120.693 -1.643 RESID 54 (R): HA 4.695 4.695 4.831 -0.136 RESID 54 (R): C 175.350 175.350 174.930 0.420 RESID 54 (R): CA 54.390 54.390 54.163 0.227 RESID 54 (R): CB 32.650 32.650 33.821 -1.171 RESID 54 (R): H 7.460 7.460 7.647 -0.187 RESID 55 (T): N 108.400 108.400 111.729 -3.329 RESID 55 (T): HA 5.240 5.240 4.797 0.443 RESID 55 (T): C 176.560 176.560 176.474 0.086 RESID 55 (T): CA 59.690 59.690 60.567 -0.877 RESID 55 (T): CB 72.260 72.260 71.159 1.101 RESID 55 (T): H 8.730 8.730 8.601 0.129 RESID 56 (L): N 117.920 117.920 121.368 -3.448 RESID 56 (L): HA 4.060 4.060 3.857 0.203 RESID 56 (L): C 180.810 180.810 178.924 1.886 RESID 56 (L): CA 58.710 58.710 58.526 0.184 RESID 56 (L): CB 40.370 40.370 41.314 -0.944 RESID 56 (L): H 8.140 8.140 8.480 -0.340 RESID 57 (S): N 113.330 113.330 114.003 -0.673 RESID 57 (S): HA 4.370 4.370 4.266 0.104 RESID 57 (S): C 178.310 178.310 176.985 1.325 RESID 57 (S): CA 61.080 61.080 61.440 -0.360 RESID 57 (S): CB 62.530 62.530 62.768 -0.238 RESID 57 (S): H 8.470 8.470 7.990 0.480 RESID 58 (D): N 124.190 124.190 124.913 -0.723 RESID 58 (D): HA 4.296 4.296 4.437 -0.141 RESID 58 (D): C 177.400 177.400 177.852 -0.452 RESID 58 (D): CA 57.180 57.180 57.587 -0.406 RESID 58 (D): CB 40.100 40.100 40.933 -0.833 RESID 58 (D): H 7.930 7.930 7.763 0.167 RESID 59 (Y): N 115.510 115.510 116.072 -0.562 RESID 59 (Y): HA 4.670 4.670 4.520 0.150 RESID 59 (Y): C 174.700 174.700 175.359 -0.659 RESID 59 (Y): CA 58.250 58.250 58.499 -0.249 RESID 59 (Y): CB 40.070 40.070 38.432 1.638 RESID 59 (Y): H 7.250 7.250 7.861 -0.611 RESID 60 (N): N 115.900 115.900 118.348 -2.448 RESID 60 (N): HA 4.355 4.355 4.360 -0.005 RESID 60 (N): C 174.340 174.340 174.439 -0.099 RESID 60 (N): CA 54.120 54.120 54.176 -0.056 RESID 60 (N): CB 37.410 37.410 37.186 0.224 RESID 60 (N): H 8.150 8.150 7.581 0.569 RESID 61 (I): N 118.600 118.600 120.364 -1.764 RESID 61 (I): HA 3.393 3.393 3.835 -0.442 RESID 61 (I): C 174.610 174.610 175.269 -0.659 RESID 61 (I): CA 62.420 62.420 61.106 1.314 RESID 61 (I): CB 36.740 36.740 37.765 -1.025 RESID 61 (I): H 7.250 7.250 8.026 -0.776 RESID 62 (Q): N 124.740 124.740 125.025 -0.285 RESID 62 (Q): HA 4.506 4.506 4.602 -0.096 RESID 62 (Q): C 175.970 175.970 175.893 0.077 RESID 62 (Q): CA 53.660 53.660 53.760 -0.100 RESID 62 (Q): CB 31.650 31.650 31.456 0.194 RESID 62 (Q): H 7.610 7.610 7.880 -0.270 RESID 63 (K): N 120.300 120.300 119.870 0.430 RESID 63 (K): HA 4.001 4.001 4.127 -0.126 RESID 63 (K): C 175.810 175.810 177.200 -1.390 RESID 63 (K): CA 57.790 57.790 57.486 0.304 RESID 63 (K): CB 32.650 32.650 32.090 0.560 RESID 63 (K): H 8.490 8.490 8.528 -0.038 RESID 64 (E): N 113.950 113.950 119.719 -5.769 RESID 64 (E): HA 3.465 3.465 3.435 0.030 RESID 64 (E): C 175.250 175.250 175.802 -0.552 RESID 64 (E): CA 57.890 57.890 57.953 -0.063 RESID 64 (E): CB 25.900 25.900 28.552 -2.652 RESID 64 (E): H 9.280 9.280 9.113 0.167 RESID 65 (S): N 114.730 114.730 115.667 -0.937 RESID 65 (S): HA 4.640 4.640 4.447 0.193 RESID 65 (S): C 172.160 172.160 174.479 -2.319 RESID 65 (S): CA 60.890 60.890 59.221 1.669 RESID 65 (S): CB 64.910 64.910 63.340 1.570 RESID 65 (S): H 7.670 7.670 7.714 -0.044 RESID 66 (T): N 117.110 117.110 122.255 -5.145 RESID 66 (T): HA 5.270 5.270 4.696 0.574 RESID 66 (T): C 173.950 173.950 174.595 -0.645 RESID 66 (T): CA 62.340 62.340 63.450 -1.110 RESID 66 (T): CB 70.080 70.080 69.152 0.928 RESID 66 (T): H 8.730 8.730 8.358 0.372 RESID 67 (L): N 127.110 127.110 126.742 0.368 RESID 67 (L): HA 5.060 5.060 5.124 -0.064 RESID 67 (L): C 175.770 175.770 175.582 0.188 RESID 67 (L): CA 53.900 53.900 53.454 0.446 RESID 67 (L): CB 44.260 44.260 45.299 -1.039 RESID 67 (L): H 9.410 9.410 8.962 0.448 RESID 68 (H): N 118.380 118.380 121.200 -2.820 RESID 68 (H): HA 5.240 5.240 5.554 -0.314 RESID 68 (H): C 173.150 173.150 173.537 -0.387 RESID 68 (H): CA 55.000 55.000 54.446 0.554 RESID 68 (H): CB 30.530 30.530 32.903 -2.373 RESID 68 (H): H 9.230 9.230 8.324 0.906 RESID 69 (L): N 124.460 124.460 129.071 -4.611 RESID 69 (L): HA 5.190 5.190 5.344 -0.154 RESID 69 (L): C 175.270 175.270 173.849 1.421 RESID 69 (L): CA 53.890 53.890 53.146 0.744 RESID 69 (L): CB 44.380 44.380 45.242 -0.862 RESID 69 (L): H 8.340 8.340 8.163 0.177 RESID 70 (V): N 126.940 126.940 124.425 2.515 RESID 70 (V): HA 4.350 4.350 4.473 -0.123 RESID 70 (V): C 174.000 174.000 173.155 0.845 RESID 70 (V): CA 60.800 60.800 59.895 0.905 RESID 70 (V): CB 34.910 34.910 36.153 -1.243 RESID 70 (V): H 9.200 9.200 8.177 1.024 RESID 71 (L): N 123.130 123.130 124.798 -1.668 RESID 71 (L): HA 5.060 5.060 5.044 0.016 RESID 71 (L): C 177.830 177.830 177.735 0.095 RESID 71 (L): CA 53.940 53.940 53.237 0.703 RESID 71 (L): CB 42.850 42.850 42.638 0.212 RESID 71 (L): H 8.120 8.120 8.438 -0.318 RESID 72 (R): N 123.490 123.490 122.159 1.331 RESID 72 (R): HA 4.301 4.301 4.324 -0.023 RESID 72 (R): C 175.350 175.350 175.981 -0.631 RESID 72 (R): CA 55.610 55.610 56.303 -0.693 RESID 72 (R): CB 31.350 31.350 30.876 0.474 RESID 72 (R): H 8.580 8.580 8.457 0.123 N HA C CA CB H RESID 3 (I): 0.115 -0.001 -1.036 0.044 0.942 -0.260 RESID 4 (F): -1.449 0.404 0.016 -0.074 0.354 0.781 RESID 5 (V): -3.406 0.170 0.041 -1.550 1.250 0.136 RESID 6 (K): -0.988 -0.083 0.564 0.511 -1.121 -0.338 RESID 7 (T): -1.021 0.425 0.285 -0.903 0.327 0.331 RESID 8 (L): 0.117 0.078 1.694 -0.172 -0.186 0.647 RESID 9 (T): -1.942 0.189 0.003 -1.170 0.285 -0.147 RESID 10 (G): -1.734 ----- 0.096 0.751 ----- 0.233 RESID 11 (K): -0.447 0.112 0.299 -0.679 -0.296 -0.653 RESID 12 (T): 1.786 -0.146 -0.220 0.401 0.005 0.421 RESID 13 (I): 0.370 0.041 0.740 -0.504 -1.019 0.592 RESID 14 (T): -2.483 0.055 -0.135 -0.749 0.137 0.223 RESID 15 (L): -3.748 0.112 -0.568 -0.840 1.363 -0.057 RESID 16 (E): -3.029 -0.162 0.455 -0.707 -1.229 -0.611 RESID 17 (V): -2.072 0.026 -0.401 -0.591 0.951 -0.083 RESID 18 (E): -3.905 0.142 0.224 0.150 -0.313 0.281 RESID 19 (P): ----- 0.036 -2.851 -0.575 -0.024 ----- RESID 20 (S): -6.191 0.134 0.281 -1.526 0.481 -0.928 RESID 21 (D): 0.178 0.089 0.315 -0.008 -0.641 0.384 RESID 22 (T): -5.037 0.409 0.848 -2.488 0.689 -0.305 RESID 23 (I): -0.684 -0.162 1.428 1.419 -1.531 -0.463 RESID 24 (E): -0.069 0.046 0.128 0.149 -1.155 1.729 RESID 25 (N): 2.895 -0.037 0.362 0.373 0.405 -0.211 RESID 26 (V): 1.120 -0.076 0.228 0.641 -0.580 -0.065 RESID 27 (K): -0.393 0.346 1.449 -0.174 1.558 0.762 RESID 28 (A): 2.396 0.088 1.320 0.207 -0.610 -0.184 RESID 29 (K): 0.507 0.092 1.152 0.587 0.864 0.276 RESID 30 (I): 0.441 -0.122 1.059 0.786 -0.818 -0.169 RESID 31 (Q): 3.498 -0.090 0.528 0.470 -0.612 0.486 RESID 32 (D): -0.568 -0.008 -0.504 0.132 -0.191 -0.272 RESID 33 (K): -1.322 -0.129 -0.203 0.918 0.786 -0.083 RESID 34 (E): -2.045 0.133 0.317 -0.260 1.254 0.456 RESID 35 (G): -0.693 ----- -0.569 0.242 ----- 0.348 RESID 36 (I): -2.535 0.171 -0.644 -0.116 1.918 -1.445 RESID 37 (P): ----- -0.172 0.836 0.800 0.673 ----- RESID 38 (P): ----- 0.030 -0.011 0.281 1.050 ----- RESID 39 (D): -1.323 0.109 -0.613 -1.099 -0.783 -0.123 RESID 40 (Q): 0.330 0.073 -1.330 -0.575 0.461 -0.291 RESID 41 (Q): -2.280 0.108 0.553 -0.650 2.716 0.092 RESID 42 (R): -0.549 -0.010 -0.565 -0.152 -0.952 0.137 RESID 43 (L): -1.083 ----- -0.131 -0.766 1.210 0.133 RESID 44 (I): -0.604 0.121 1.649 -1.116 -1.075 0.788 RESID 45 (F): -0.003 0.073 0.039 -0.095 0.963 0.602 RESID 46 (A): 4.558 0.089 -0.401 -0.067 -0.048 0.241 RESID 47 (G): -1.725 ----- -0.424 0.297 ----- -0.437 RESID 48 (K): -0.457 -0.017 -1.052 -0.573 0.653 0.162 RESID 49 (Q): -3.286 0.306 0.254 -0.428 -0.587 0.011 RESID 50 (L): -0.053 0.129 0.703 0.167 -0.857 0.280 RESID 51 (E): -0.605 0.126 -0.616 0.841 0.003 0.459 RESID 52 (D): -6.839 -0.048 -0.355 -0.674 0.140 -0.624 RESID 53 (G): 1.695 ----- 0.611 0.363 ----- 1.052 RESID 54 (R): -1.643 -0.136 0.420 0.227 -1.171 -0.187 RESID 55 (T): -3.329 0.443 0.086 -0.877 1.101 0.129 RESID 56 (L): -3.448 0.203 1.886 0.184 -0.944 -0.340 RESID 57 (S): -0.673 0.104 1.325 -0.360 -0.238 0.480 RESID 58 (D): -0.723 -0.141 -0.452 -0.406 -0.833 0.167 RESID 59 (Y): -0.562 0.150 -0.659 -0.249 1.638 -0.611 RESID 60 (N): -2.448 -0.005 -0.099 -0.056 0.224 0.569 RESID 61 (I): -1.764 -0.442 -0.659 1.314 -1.025 -0.776 RESID 62 (Q): -0.285 -0.096 0.077 -0.100 0.194 -0.270 RESID 63 (K): 0.430 -0.126 -1.390 0.304 0.560 -0.038 RESID 64 (E): -5.769 0.030 -0.552 -0.063 -2.652 0.167 RESID 65 (S): -0.937 0.193 -2.319 1.669 1.570 -0.044 RESID 66 (T): -5.145 0.574 -0.645 -1.110 0.928 0.372 RESID 67 (L): 0.368 -0.064 0.188 0.446 -1.039 0.448 RESID 68 (H): -2.820 -0.314 -0.387 0.554 -2.373 0.906 RESID 69 (L): -4.611 -0.154 1.421 0.744 -0.862 0.177 RESID 70 (V): 2.515 -0.123 0.845 0.905 -1.243 1.024 RESID 71 (L): -1.668 0.016 0.095 0.703 0.212 -0.318 RESID 72 (R): 1.331 -0.023 -0.631 -0.693 0.474 0.123 DATA CS_STAT_INFO N RMS: 2.549 ppm Count: 68 Average Difference: 1.033 +/- 2.348 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 74 Average Difference: -0.070 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 71 Average Difference: -0.081 +/- 0.871 ppm DATA CS_STAT_INFO CA RMS: 0.752 ppm Count: 71 Average Difference: 0.061 +/- 0.755 ppm DATA CS_STAT_INFO CB RMS: 1.030 ppm Count: 67 Average Difference: 0.001 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 68 Average Difference: -0.101 +/- 0.514 ppm ############################################################################ For conformer 114: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.687 3.533 RESID 2 (Q): HA 5.249 5.249 5.107 0.142 RESID 2 (Q): C 175.920 175.920 175.155 0.765 RESID 2 (Q): CA 55.080 55.080 54.003 1.077 RESID 2 (Q): CB 30.760 30.760 30.381 0.379 RESID 2 (Q): H 8.900 8.900 8.475 0.425 RESID 3 (I): N 115.340 115.340 117.957 -2.617 RESID 3 (I): HA 4.213 4.213 4.087 0.126 RESID 3 (I): C 172.450 172.450 173.517 -1.067 RESID 3 (I): CA 59.570 59.570 59.783 -0.213 RESID 3 (I): CB 42.210 42.210 39.993 2.217 RESID 3 (I): H 8.320 8.320 8.290 0.030 RESID 4 (F): N 118.110 118.110 122.601 -4.491 RESID 4 (F): HA 5.630 5.630 5.171 0.459 RESID 4 (F): C 175.320 175.320 176.017 -0.697 RESID 4 (F): CA 55.210 55.210 55.876 -0.666 RESID 4 (F): CB 41.480 41.480 38.828 2.652 RESID 4 (F): H 8.610 8.610 7.716 0.894 RESID 5 (V): N 121.000 121.000 125.172 -4.172 RESID 5 (V): HA 4.725 4.725 4.558 0.167 RESID 5 (V): C 174.870 174.870 175.037 -0.167 RESID 5 (V): CA 60.620 60.620 62.234 -1.614 RESID 5 (V): CB 34.230 34.230 32.758 1.472 RESID 5 (V): H 9.300 9.300 8.899 0.401 RESID 6 (K): N 127.520 127.520 128.982 -1.462 RESID 6 (K): HA 5.367 5.367 5.353 0.014 RESID 6 (K): C 177.140 177.140 176.331 0.809 RESID 6 (K): CA 54.520 54.520 54.484 0.036 RESID 6 (K): CB 35.050 35.050 35.461 -0.411 RESID 6 (K): H 8.820 8.820 8.965 -0.145 RESID 7 (T): N 115.400 115.400 117.100 -1.700 RESID 7 (T): HA 4.970 4.970 4.435 0.535 RESID 7 (T): C 176.910 176.910 176.184 0.726 RESID 7 (T): CA 60.470 60.470 60.488 -0.018 RESID 7 (T): CB 70.630 70.630 70.685 -0.055 RESID 7 (T): H 8.730 8.730 8.796 -0.067 RESID 8 (L): N 121.330 121.330 122.309 -0.979 RESID 8 (L): HA 4.310 4.310 4.222 0.088 RESID 8 (L): C 178.800 178.800 177.887 0.913 RESID 8 (L): CA 57.580 57.580 58.062 -0.481 RESID 8 (L): CB 41.970 41.970 42.097 -0.127 RESID 8 (L): H 9.100 9.100 8.300 0.800 RESID 9 (T): N 105.590 105.590 108.410 -2.820 RESID 9 (T): HA 4.428 4.428 4.280 0.148 RESID 9 (T): C 175.520 175.520 176.053 -0.533 RESID 9 (T): CA 61.400 61.400 62.478 -1.078 RESID 9 (T): CB 69.140 69.140 68.324 0.816 RESID 9 (T): H 7.630 7.630 8.143 -0.513 RESID 10 (G): N 108.890 108.890 110.693 -1.803 RESID 10 (G): C 174.070 174.070 174.179 -0.109 RESID 10 (G): CA 45.460 45.460 45.155 0.305 RESID 10 (G): H 7.810 7.810 7.862 -0.052 RESID 11 (K): N 121.600 121.600 121.775 -0.175 RESID 11 (K): HA 4.361 4.361 4.206 0.155 RESID 11 (K): C 175.940 175.940 175.669 0.271 RESID 11 (K): CA 56.280 56.280 56.882 -0.602 RESID 11 (K): CB 33.200 33.200 33.012 0.188 RESID 11 (K): H 7.280 7.280 7.604 -0.324 RESID 12 (T): N 120.440 120.440 121.817 -1.377 RESID 12 (T): HA 5.046 5.046 4.816 0.230 RESID 12 (T): C 174.320 174.320 174.541 -0.221 RESID 12 (T): CA 62.390 62.390 62.604 -0.214 RESID 12 (T): CB 69.910 69.910 68.969 0.941 RESID 12 (T): H 8.650 8.650 8.299 0.351 RESID 13 (I): N 127.110 127.110 126.072 1.038 RESID 13 (I): HA 4.544 4.544 4.820 -0.276 RESID 13 (I): C 175.220 175.220 173.514 1.706 RESID 13 (I): CA 59.980 59.980 59.150 0.830 RESID 13 (I): CB 40.950 40.950 41.518 -0.568 RESID 13 (I): H 9.450 9.450 9.165 0.285 RESID 14 (T): N 121.520 121.520 121.852 -0.332 RESID 14 (T): HA 4.964 4.964 5.090 -0.126 RESID 14 (T): C 173.790 173.790 174.029 -0.239 RESID 14 (T): CA 61.940 61.940 62.072 -0.132 RESID 14 (T): CB 69.650 69.650 69.951 -0.301 RESID 14 (T): H 8.710 8.710 8.291 0.419 RESID 15 (L): N 124.800 124.800 125.371 -0.571 RESID 15 (L): HA 4.780 4.780 4.821 -0.041 RESID 15 (L): C 174.670 174.670 175.035 -0.365 RESID 15 (L): CA 52.830 52.830 53.423 -0.593 RESID 15 (L): CB 47.070 47.070 44.136 2.934 RESID 15 (L): H 8.710 8.710 8.536 0.174 RESID 16 (E): N 122.160 122.160 123.905 -1.745 RESID 16 (E): HA 4.917 4.917 4.729 0.188 RESID 16 (E): C 175.860 175.860 176.661 -0.801 RESID 16 (E): CA 54.820 54.820 55.081 -0.261 RESID 16 (E): CB 29.450 29.450 28.522 0.928 RESID 16 (E): H 8.140 8.140 8.633 -0.493 RESID 17 (V): N 117.210 117.210 119.708 -2.498 RESID 17 (V): HA 4.714 4.714 4.364 0.350 RESID 17 (V): C 174.160 174.160 174.340 -0.180 RESID 17 (V): CA 58.430 58.430 59.531 -1.101 RESID 17 (V): CB 36.400 36.400 34.286 2.114 RESID 17 (V): H 8.900 8.900 8.156 0.744 RESID 18 (E): N 118.990 118.990 119.023 -0.033 RESID 18 (E): HA 5.079 5.079 4.798 0.281 RESID 18 (E): C 176.160 176.160 175.156 1.004 RESID 18 (E): CA 52.720 52.720 53.143 -0.423 RESID 18 (E): CB 30.310 30.310 31.703 -1.393 RESID 18 (E): H 8.640 8.640 8.149 0.491 RESID 19 (P): HA 4.141 4.141 4.198 -0.057 RESID 19 (P): C 175.310 175.310 178.014 -2.704 RESID 19 (P): CA 65.470 65.470 65.821 -0.351 RESID 19 (P): CB 31.950 31.950 31.954 -0.004 RESID 20 (S): N 103.400 103.400 108.837 -5.437 RESID 20 (S): HA 4.370 4.370 4.291 0.079 RESID 20 (S): C 174.660 174.660 174.258 0.402 RESID 20 (S): CA 57.400 57.400 58.298 -0.898 RESID 20 (S): CB 63.370 63.370 62.700 0.670 RESID 20 (S): H 7.040 7.040 8.300 -1.260 RESID 21 (D): N 123.480 123.480 124.818 -1.338 RESID 21 (D): HA 4.695 4.695 4.607 0.088 RESID 21 (D): C 176.360 176.360 175.667 0.693 RESID 21 (D): CA 55.700 55.700 55.715 -0.015 RESID 21 (D): CB 40.800 40.800 41.797 -0.997 RESID 21 (D): H 8.030 8.030 8.217 -0.187 RESID 22 (T): N 108.800 108.800 113.071 -4.271 RESID 22 (T): HA 4.920 4.920 4.649 0.271 RESID 22 (T): C 176.750 176.750 176.167 0.583 RESID 22 (T): CA 59.690 59.690 60.562 -0.872 RESID 22 (T): CB 71.200 71.200 71.069 0.131 RESID 22 (T): H 7.900 7.900 8.106 -0.206 RESID 23 (I): N 121.190 121.190 123.957 -2.767 RESID 23 (I): HA 3.657 3.657 3.647 0.010 RESID 23 (I): C 179.040 179.040 177.757 1.283 RESID 23 (I): CA 62.260 62.260 63.978 -1.718 RESID 23 (I): CB 34.350 34.350 36.044 -1.694 RESID 23 (I): H 8.560 8.560 8.427 0.133 RESID 24 (E): N 120.830 120.830 117.047 3.783 RESID 24 (E): HA 3.917 3.917 3.961 -0.044 RESID 24 (E): C 178.640 178.640 178.902 -0.262 RESID 24 (E): CA 60.220 60.220 58.825 1.395 RESID 24 (E): CB 28.280 28.280 28.893 -0.613 RESID 24 (E): H 9.760 9.760 8.137 1.623 RESID 25 (N): N 120.570 120.570 118.400 2.170 RESID 25 (N): HA 4.525 4.525 4.565 -0.040 RESID 25 (N): C 178.380 178.380 177.601 0.779 RESID 25 (N): CA 56.060 56.060 55.115 0.945 RESID 25 (N): CB 38.450 38.450 38.559 -0.110 RESID 25 (N): H 7.920 7.920 7.517 0.403 RESID 26 (V): N 121.710 121.710 122.066 -0.356 RESID 26 (V): HA 3.397 3.397 3.706 -0.309 RESID 26 (V): C 177.950 177.950 177.774 0.176 RESID 26 (V): CA 67.660 67.660 65.175 2.485 RESID 26 (V): CB 30.840 30.840 31.451 -0.611 RESID 26 (V): H 8.070 8.070 8.200 -0.130 RESID 27 (K): N 118.860 118.860 119.089 -0.229 RESID 27 (K): HA 4.580 4.580 4.119 0.461 RESID 27 (K): C 180.550 180.550 178.879 1.671 RESID 27 (K): CA 59.250 59.250 59.681 -0.431 RESID 27 (K): CB 33.730 33.730 32.044 1.686 RESID 27 (K): H 8.560 8.560 8.335 0.225 RESID 28 (A): N 123.440 123.440 121.611 1.829 RESID 28 (A): HA 4.160 4.160 3.998 0.162 RESID 28 (A): C 180.300 180.300 179.159 1.141 RESID 28 (A): CA 55.370 55.370 55.404 -0.034 RESID 28 (A): CB 17.710 17.710 18.035 -0.325 RESID 28 (A): H 8.060 8.060 7.711 0.349 RESID 29 (K): N 119.940 119.940 119.048 0.892 RESID 29 (K): HA 4.207 4.207 4.139 0.068 RESID 29 (K): C 180.320 180.320 179.250 1.070 RESID 29 (K): CA 59.650 59.650 59.129 0.521 RESID 29 (K): CB 33.290 33.290 32.174 1.116 RESID 29 (K): H 7.850 7.850 7.609 0.241 RESID 30 (I): N 121.080 121.080 119.813 1.267 RESID 30 (I): HA 3.507 3.507 3.584 -0.077 RESID 30 (I): C 178.310 178.310 177.690 0.620 RESID 30 (I): CA 66.150 66.150 64.805 1.345 RESID 30 (I): CB 36.800 36.800 37.361 -0.561 RESID 30 (I): H 8.280 8.280 7.739 0.541 RESID 31 (Q): N 123.490 123.490 120.780 2.710 RESID 31 (Q): HA 3.829 3.829 3.899 -0.070 RESID 31 (Q): C 178.890 178.890 178.576 0.314 RESID 31 (Q): CA 60.000 60.000 59.330 0.670 RESID 31 (Q): CB 27.720 27.720 28.424 -0.704 RESID 31 (Q): H 8.580 8.580 8.551 0.029 RESID 32 (D): N 119.360 119.360 119.119 0.241 RESID 32 (D): HA 4.354 4.354 4.465 -0.111 RESID 32 (D): C 177.250 177.250 177.897 -0.647 RESID 32 (D): CA 57.190 57.190 56.674 0.516 RESID 32 (D): CB 40.580 40.580 40.593 -0.013 RESID 32 (D): H 8.010 8.010 8.460 -0.450 RESID 33 (K): N 115.130 115.130 117.532 -2.402 RESID 33 (K): HA 4.337 4.337 4.411 -0.074 RESID 33 (K): C 177.870 177.870 177.744 0.126 RESID 33 (K): CA 58.050 58.050 57.614 0.436 RESID 33 (K): CB 34.170 34.170 34.289 -0.119 RESID 33 (K): H 7.430 7.430 7.865 -0.435 RESID 34 (E): N 113.870 113.870 115.542 -1.672 RESID 34 (E): HA 4.625 4.625 4.472 0.153 RESID 34 (E): C 177.840 177.840 177.611 0.229 RESID 34 (E): CA 55.170 55.170 55.324 -0.154 RESID 34 (E): CB 32.660 32.660 30.883 1.777 RESID 34 (E): H 8.740 8.740 8.214 0.526 RESID 35 (G): N 108.650 108.650 109.957 -1.307 RESID 35 (G): C 173.960 173.960 174.232 -0.272 RESID 35 (G): CA 46.080 46.080 46.145 -0.065 RESID 35 (G): H 8.530 8.530 8.451 0.079 RESID 36 (I): N 119.880 119.880 120.535 -0.655 RESID 36 (I): HA 4.445 4.445 4.303 0.142 RESID 36 (I): C 173.590 173.590 174.317 -0.727 RESID 36 (I): CA 57.750 57.750 57.758 -0.008 RESID 36 (I): CB 40.580 40.580 38.410 2.170 RESID 36 (I): H 6.150 6.150 7.433 -1.283 RESID 37 (P): HA 4.634 4.634 4.845 -0.211 RESID 37 (P): C 176.940 176.940 175.886 1.054 RESID 37 (P): CA 61.660 61.660 60.817 0.843 RESID 37 (P): CB 31.850 31.850 31.376 0.474 RESID 38 (P): HA 4.117 4.117 4.283 -0.166 RESID 38 (P): C 178.320 178.320 178.621 -0.301 RESID 38 (P): CA 66.260 66.260 65.456 0.804 RESID 38 (P): CB 32.890 32.890 31.906 0.984 RESID 39 (D): N 113.380 113.380 116.757 -3.377 RESID 39 (D): HA 4.430 4.430 4.332 0.098 RESID 39 (D): C 177.090 177.090 177.555 -0.465 RESID 39 (D): CA 55.640 55.640 56.920 -1.280 RESID 39 (D): CB 39.540 39.540 40.520 -0.980 RESID 39 (D): H 8.550 8.550 8.819 -0.269 RESID 40 (Q): N 116.780 116.780 115.911 0.869 RESID 40 (Q): HA 4.464 4.464 4.405 0.059 RESID 40 (Q): C 175.380 175.380 175.867 -0.487 RESID 40 (Q): CA 55.640 55.640 55.784 -0.144 RESID 40 (Q): CB 30.140 30.140 30.088 0.052 RESID 40 (Q): H 7.820 7.820 7.676 0.144 RESID 41 (Q): N 117.720 117.720 119.805 -2.085 RESID 41 (Q): HA 4.244 4.244 4.425 -0.181 RESID 41 (Q): C 176.300 176.300 174.595 1.705 RESID 41 (Q): CA 56.470 56.470 55.894 0.576 RESID 41 (Q): CB 31.650 31.650 29.805 1.845 RESID 41 (Q): H 7.480 7.480 7.479 0.001 RESID 42 (R): N 122.680 122.680 125.544 -2.864 RESID 42 (R): HA 4.500 4.500 4.571 -0.071 RESID 42 (R): C 174.050 174.050 174.662 -0.612 RESID 42 (R): CA 55.050 55.050 54.736 0.314 RESID 42 (R): CB 31.750 31.750 31.815 -0.065 RESID 42 (R): H 8.530 8.530 7.873 0.657 RESID 43 (L): N 124.040 124.040 126.344 -2.304 RESID 43 (L): C 175.290 175.290 176.404 -1.114 RESID 43 (L): CA 52.980 52.980 53.669 -0.689 RESID 43 (L): CB 45.790 45.790 42.852 2.938 RESID 43 (L): H 8.820 8.820 8.671 0.149 RESID 44 (I): N 121.920 121.920 120.424 1.496 RESID 44 (I): HA 4.992 4.992 5.038 -0.046 RESID 44 (I): C 176.060 176.060 174.742 1.318 RESID 44 (I): CA 58.980 58.980 60.238 -1.258 RESID 44 (I): CB 41.420 41.420 41.677 -0.257 RESID 44 (I): H 9.030 9.030 9.044 -0.014 RESID 45 (F): N 125.390 125.390 126.854 -1.464 RESID 45 (F): HA 5.045 5.045 5.002 0.043 RESID 45 (F): C 174.470 174.470 174.479 -0.009 RESID 45 (F): CA 57.020 57.020 56.599 0.421 RESID 45 (F): CB 43.760 43.760 43.264 0.496 RESID 45 (F): H 8.830 8.830 9.062 -0.232 RESID 46 (A): N 132.200 132.200 128.869 3.331 RESID 46 (A): HA 3.690 3.690 3.664 0.026 RESID 46 (A): C 177.290 177.290 177.706 -0.416 RESID 46 (A): CA 52.540 52.540 52.713 -0.173 RESID 46 (A): CB 16.570 16.570 16.262 0.307 RESID 46 (A): H 8.810 8.810 8.938 -0.128 RESID 47 (G): N 102.340 102.340 104.134 -1.794 RESID 47 (G): C 173.810 173.810 173.924 -0.114 RESID 47 (G): CA 45.350 45.350 44.842 0.508 RESID 47 (G): H 8.130 8.130 8.532 -0.402 RESID 48 (K): N 121.570 121.570 121.482 0.088 RESID 48 (K): HA 4.622 4.622 4.645 -0.023 RESID 48 (K): C 174.700 174.700 175.191 -0.491 RESID 48 (K): CA 54.550 54.550 54.850 -0.300 RESID 48 (K): CB 34.530 34.530 34.661 -0.131 RESID 48 (K): H 7.980 7.980 7.888 0.092 RESID 49 (Q): N 122.410 122.410 125.412 -3.002 RESID 49 (Q): HA 4.560 4.560 4.408 0.152 RESID 49 (Q): C 175.670 175.670 175.561 0.109 RESID 49 (Q): CA 55.740 55.740 56.486 -0.746 RESID 49 (Q): CB 29.000 29.000 29.169 -0.169 RESID 49 (Q): H 8.600 8.600 8.638 -0.038 RESID 50 (L): N 125.520 125.520 127.792 -2.272 RESID 50 (L): HA 4.090 4.090 4.092 -0.002 RESID 50 (L): C 176.660 176.660 176.667 -0.007 RESID 50 (L): CA 54.240 54.240 54.496 -0.256 RESID 50 (L): CB 41.570 41.570 41.762 -0.192 RESID 50 (L): H 8.530 8.530 8.465 0.065 RESID 51 (E): N 122.940 122.940 125.730 -2.790 RESID 51 (E): HA 4.488 4.488 4.355 0.133 RESID 51 (E): C 175.870 175.870 176.976 -1.106 RESID 51 (E): CA 55.960 55.960 56.186 -0.226 RESID 51 (E): CB 31.570 31.570 30.963 0.607 RESID 51 (E): H 8.400 8.400 8.423 -0.023 RESID 52 (D): N 120.030 120.030 125.251 -5.221 RESID 52 (D): HA 4.359 4.359 4.407 -0.048 RESID 52 (D): C 177.330 177.330 178.235 -0.905 RESID 52 (D): CA 56.960 56.960 57.723 -0.763 RESID 52 (D): CB 40.850 40.850 40.762 0.088 RESID 52 (D): H 8.160 8.160 8.811 -0.651 RESID 53 (G): N 106.660 106.660 108.284 -1.624 RESID 53 (G): C 174.870 174.870 173.517 1.353 RESID 53 (G): CA 45.170 45.170 45.060 0.110 RESID 53 (G): H 9.390 9.390 8.669 0.721 RESID 54 (R): N 119.050 119.050 117.875 1.175 RESID 54 (R): HA 4.695 4.695 4.582 0.113 RESID 54 (R): C 175.350 175.350 174.566 0.784 RESID 54 (R): CA 54.390 54.390 54.252 0.138 RESID 54 (R): CB 32.650 32.650 31.971 0.679 RESID 54 (R): H 7.460 7.460 7.570 -0.110 RESID 55 (T): N 108.400 108.400 112.506 -4.106 RESID 55 (T): HA 5.240 5.240 4.851 0.389 RESID 55 (T): C 176.560 176.560 176.328 0.232 RESID 55 (T): CA 59.690 59.690 60.856 -1.166 RESID 55 (T): CB 72.260 72.260 70.735 1.525 RESID 55 (T): H 8.730 8.730 8.203 0.527 RESID 56 (L): N 117.920 117.920 122.417 -4.497 RESID 56 (L): HA 4.060 4.060 3.977 0.083 RESID 56 (L): C 180.810 180.810 179.040 1.770 RESID 56 (L): CA 58.710 58.710 58.822 -0.112 RESID 56 (L): CB 40.370 40.370 41.020 -0.650 RESID 56 (L): H 8.140 8.140 8.169 -0.029 RESID 57 (S): N 113.330 113.330 113.894 -0.564 RESID 57 (S): HA 4.370 4.370 4.150 0.220 RESID 57 (S): C 178.310 178.310 176.697 1.613 RESID 57 (S): CA 61.080 61.080 61.666 -0.586 RESID 57 (S): CB 62.530 62.530 62.670 -0.140 RESID 57 (S): H 8.470 8.470 8.004 0.466 RESID 58 (D): N 124.190 124.190 121.634 2.556 RESID 58 (D): HA 4.296 4.296 4.331 -0.035 RESID 58 (D): C 177.400 177.400 176.758 0.642 RESID 58 (D): CA 57.180 57.180 56.451 0.729 RESID 58 (D): CB 40.100 40.100 40.207 -0.107 RESID 58 (D): H 7.930 7.930 7.764 0.166 RESID 59 (Y): N 115.510 115.510 115.409 0.101 RESID 59 (Y): HA 4.670 4.670 4.670 -0.000 RESID 59 (Y): C 174.700 174.700 175.517 -0.817 RESID 59 (Y): CA 58.250 58.250 57.228 1.022 RESID 59 (Y): CB 40.070 40.070 38.271 1.799 RESID 59 (Y): H 7.250 7.250 7.118 0.132 RESID 60 (N): N 115.900 115.900 115.864 0.036 RESID 60 (N): HA 4.355 4.355 4.327 0.028 RESID 60 (N): C 174.340 174.340 174.290 0.050 RESID 60 (N): CA 54.120 54.120 54.167 -0.047 RESID 60 (N): CB 37.410 37.410 37.529 -0.119 RESID 60 (N): H 8.150 8.150 7.795 0.355 RESID 61 (I): N 118.600 118.600 120.234 -1.634 RESID 61 (I): HA 3.393 3.393 3.791 -0.398 RESID 61 (I): C 174.610 174.610 174.556 0.054 RESID 61 (I): CA 62.420 62.420 62.028 0.392 RESID 61 (I): CB 36.740 36.740 36.711 0.029 RESID 61 (I): H 7.250 7.250 7.693 -0.443 RESID 62 (Q): N 124.740 124.740 126.149 -1.409 RESID 62 (Q): HA 4.506 4.506 4.664 -0.158 RESID 62 (Q): C 175.970 175.970 176.018 -0.048 RESID 62 (Q): CA 53.660 53.660 53.786 -0.126 RESID 62 (Q): CB 31.650 31.650 30.654 0.996 RESID 62 (Q): H 7.610 7.610 7.703 -0.093 RESID 63 (K): N 120.300 120.300 119.951 0.349 RESID 63 (K): HA 4.001 4.001 3.975 0.026 RESID 63 (K): C 175.810 175.810 176.399 -0.589 RESID 63 (K): CA 57.790 57.790 57.700 0.090 RESID 63 (K): CB 32.650 32.650 31.738 0.912 RESID 63 (K): H 8.490 8.490 8.428 0.062 RESID 64 (E): N 113.950 113.950 117.585 -3.635 RESID 64 (E): HA 3.465 3.465 3.724 -0.259 RESID 64 (E): C 175.250 175.250 175.657 -0.407 RESID 64 (E): CA 57.890 57.890 58.146 -0.256 RESID 64 (E): CB 25.900 25.900 28.291 -2.391 RESID 64 (E): H 9.280 9.280 8.448 0.832 RESID 65 (S): N 114.730 114.730 114.605 0.125 RESID 65 (S): HA 4.640 4.640 4.540 0.100 RESID 65 (S): C 172.160 172.160 174.829 -2.669 RESID 65 (S): CA 60.890 60.890 59.751 1.139 RESID 65 (S): CB 64.910 64.910 63.649 1.261 RESID 65 (S): H 7.670 7.670 7.393 0.277 RESID 66 (T): N 117.110 117.110 123.196 -6.086 RESID 66 (T): HA 5.270 5.270 4.636 0.634 RESID 66 (T): C 173.950 173.950 174.184 -0.234 RESID 66 (T): CA 62.340 62.340 62.972 -0.632 RESID 66 (T): CB 70.080 70.080 69.592 0.488 RESID 66 (T): H 8.730 8.730 8.528 0.202 RESID 67 (L): N 127.110 127.110 128.029 -0.919 RESID 67 (L): HA 5.060 5.060 5.035 0.025 RESID 67 (L): C 175.770 175.770 175.831 -0.061 RESID 67 (L): CA 53.900 53.900 53.815 0.086 RESID 67 (L): CB 44.260 44.260 43.454 0.806 RESID 67 (L): H 9.410 9.410 8.354 1.056 RESID 68 (H): N 118.380 118.380 121.916 -3.536 RESID 68 (H): HA 5.240 5.240 5.857 -0.617 RESID 68 (H): C 173.150 173.150 173.858 -0.708 RESID 68 (H): CA 55.000 55.000 53.627 1.373 RESID 68 (H): CB 30.530 30.530 33.904 -3.374 RESID 68 (H): H 9.230 9.230 8.789 0.441 RESID 69 (L): N 124.460 124.460 122.265 2.195 RESID 69 (L): HA 5.190 5.190 5.200 -0.011 RESID 69 (L): C 175.270 175.270 174.058 1.212 RESID 69 (L): CA 53.890 53.890 54.362 -0.472 RESID 69 (L): CB 44.380 44.380 45.527 -1.147 RESID 69 (L): H 8.340 8.340 6.806 1.534 RESID 70 (V): N 126.940 126.940 124.542 2.398 RESID 70 (V): HA 4.350 4.350 4.579 -0.229 RESID 70 (V): C 174.000 174.000 174.188 -0.188 RESID 70 (V): CA 60.800 60.800 60.088 0.712 RESID 70 (V): CB 34.910 34.910 35.183 -0.273 RESID 70 (V): H 9.200 9.200 8.130 1.070 RESID 71 (L): N 123.130 123.130 123.658 -0.528 RESID 71 (L): HA 5.060 5.060 5.166 -0.106 RESID 71 (L): C 177.830 177.830 175.477 2.353 RESID 71 (L): CA 53.940 53.940 53.127 0.813 RESID 71 (L): CB 42.850 42.850 42.281 0.569 RESID 71 (L): H 8.120 8.120 8.445 -0.325 RESID 72 (R): N 123.490 123.490 127.950 -4.460 RESID 72 (R): HA 4.301 4.301 4.496 -0.195 RESID 72 (R): C 175.350 175.350 174.934 0.416 RESID 72 (R): CA 55.610 55.610 56.015 -0.405 RESID 72 (R): CB 31.350 31.350 31.452 -0.102 RESID 72 (R): H 8.580 8.580 8.797 -0.217 N HA C CA CB H RESID 3 (I): -2.617 0.126 -1.067 -0.213 2.217 0.030 RESID 4 (F): -4.491 0.459 -0.697 -0.666 2.652 0.894 RESID 5 (V): -4.172 0.167 -0.167 -1.614 1.472 0.401 RESID 6 (K): -1.462 0.014 0.809 0.036 -0.411 -0.145 RESID 7 (T): -1.700 0.535 0.726 -0.018 -0.055 -0.067 RESID 8 (L): -0.979 0.088 0.913 -0.481 -0.127 0.800 RESID 9 (T): -2.820 0.148 -0.533 -1.078 0.816 -0.513 RESID 10 (G): -1.803 ----- -0.109 0.305 ----- -0.052 RESID 11 (K): -0.175 0.155 0.271 -0.602 0.188 -0.324 RESID 12 (T): -1.377 0.230 -0.221 -0.214 0.941 0.351 RESID 13 (I): 1.038 -0.276 1.706 0.830 -0.568 0.285 RESID 14 (T): -0.332 -0.126 -0.239 -0.132 -0.301 0.419 RESID 15 (L): -0.571 -0.041 -0.365 -0.593 2.934 0.174 RESID 16 (E): -1.745 0.188 -0.801 -0.261 0.928 -0.493 RESID 17 (V): -2.498 0.350 -0.180 -1.101 2.114 0.744 RESID 18 (E): -0.033 0.281 1.004 -0.423 -1.393 0.491 RESID 19 (P): ----- -0.057 -2.704 -0.351 -0.004 ----- RESID 20 (S): -5.437 0.079 0.402 -0.898 0.670 -1.260 RESID 21 (D): -1.338 0.088 0.693 -0.015 -0.997 -0.187 RESID 22 (T): -4.271 0.271 0.583 -0.872 0.131 -0.206 RESID 23 (I): -2.767 0.010 1.283 -1.718 -1.694 0.133 RESID 24 (E): 3.783 -0.044 -0.262 1.395 -0.613 1.623 RESID 25 (N): 2.170 -0.040 0.779 0.945 -0.110 0.403 RESID 26 (V): -0.356 -0.309 0.176 2.485 -0.611 -0.130 RESID 27 (K): -0.229 0.461 1.671 -0.431 1.686 0.225 RESID 28 (A): 1.829 0.162 1.141 -0.034 -0.325 0.349 RESID 29 (K): 0.892 0.068 1.070 0.521 1.116 0.241 RESID 30 (I): 1.267 -0.077 0.620 1.345 -0.561 0.541 RESID 31 (Q): 2.710 -0.070 0.314 0.670 -0.704 0.029 RESID 32 (D): 0.241 -0.111 -0.647 0.516 -0.013 -0.450 RESID 33 (K): -2.402 -0.074 0.126 0.436 -0.119 -0.435 RESID 34 (E): -1.672 0.153 0.229 -0.154 1.777 0.526 RESID 35 (G): -1.307 ----- -0.272 -0.065 ----- 0.079 RESID 36 (I): -0.655 0.142 -0.727 -0.008 2.170 -1.283 RESID 37 (P): ----- -0.211 1.054 0.843 0.474 ----- RESID 38 (P): ----- -0.166 -0.301 0.804 0.984 ----- RESID 39 (D): -3.377 0.098 -0.465 -1.280 -0.980 -0.269 RESID 40 (Q): 0.869 0.059 -0.487 -0.144 0.052 0.144 RESID 41 (Q): -2.085 -0.181 1.705 0.576 1.845 0.001 RESID 42 (R): -2.864 -0.071 -0.612 0.314 -0.065 0.657 RESID 43 (L): -2.304 ----- -1.114 -0.689 2.938 0.149 RESID 44 (I): 1.496 -0.046 1.318 -1.258 -0.257 -0.014 RESID 45 (F): -1.464 0.043 -0.009 0.421 0.496 -0.232 RESID 46 (A): 3.331 0.026 -0.416 -0.173 0.307 -0.128 RESID 47 (G): -1.794 ----- -0.114 0.508 ----- -0.402 RESID 48 (K): 0.088 -0.023 -0.491 -0.300 -0.131 0.092 RESID 49 (Q): -3.002 0.152 0.109 -0.746 -0.169 -0.038 RESID 50 (L): -2.272 -0.002 -0.007 -0.256 -0.192 0.065 RESID 51 (E): -2.790 0.133 -1.106 -0.226 0.607 -0.023 RESID 52 (D): -5.221 -0.048 -0.905 -0.763 0.088 -0.651 RESID 53 (G): -1.624 ----- 1.353 0.110 ----- 0.721 RESID 54 (R): 1.175 0.113 0.784 0.138 0.679 -0.110 RESID 55 (T): -4.106 0.389 0.232 -1.166 1.525 0.527 RESID 56 (L): -4.497 0.083 1.770 -0.112 -0.650 -0.029 RESID 57 (S): -0.564 0.220 1.613 -0.586 -0.140 0.466 RESID 58 (D): 2.556 -0.035 0.642 0.729 -0.107 0.166 RESID 59 (Y): 0.101 -0.000 -0.817 1.022 1.799 0.132 RESID 60 (N): 0.036 0.028 0.050 -0.047 -0.119 0.355 RESID 61 (I): -1.634 -0.398 0.054 0.392 0.029 -0.443 RESID 62 (Q): -1.409 -0.158 -0.048 -0.126 0.996 -0.093 RESID 63 (K): 0.349 0.026 -0.589 0.090 0.912 0.062 RESID 64 (E): -3.635 -0.259 -0.407 -0.256 -2.391 0.832 RESID 65 (S): 0.125 0.100 -2.669 1.139 1.261 0.277 RESID 66 (T): -6.086 0.634 -0.234 -0.632 0.488 0.202 RESID 67 (L): -0.919 0.025 -0.061 0.086 0.806 1.056 RESID 68 (H): -3.536 -0.617 -0.708 1.373 -3.374 0.441 RESID 69 (L): 2.195 -0.011 1.212 -0.472 -1.147 1.534 RESID 70 (V): 2.398 -0.229 -0.188 0.712 -0.273 1.070 RESID 71 (L): -0.528 -0.106 2.353 0.813 0.569 -0.325 RESID 72 (R): -4.460 -0.195 0.416 -0.405 -0.102 -0.217 DATA CS_STAT_INFO N RMS: 2.521 ppm Count: 68 Average Difference: 1.106 +/- 2.282 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 74 Average Difference: -0.062 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 71 Average Difference: -0.130 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 0.765 ppm Count: 71 Average Difference: 0.013 +/- 0.770 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 67 Average Difference: -0.304 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 68 Average Difference: -0.141 +/- 0.518 ppm ############################################################################ For conformer 115: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.223 0.997 RESID 2 (Q): HA 5.249 5.249 4.987 0.262 RESID 2 (Q): C 175.920 175.920 175.414 0.506 RESID 2 (Q): CA 55.080 55.080 55.192 -0.112 RESID 2 (Q): CB 30.760 30.760 30.037 0.723 RESID 2 (Q): H 8.900 8.900 8.428 0.472 RESID 3 (I): N 115.340 115.340 119.425 -4.085 RESID 3 (I): HA 4.213 4.213 4.283 -0.070 RESID 3 (I): C 172.450 172.450 173.786 -1.336 RESID 3 (I): CA 59.570 59.570 59.126 0.445 RESID 3 (I): CB 42.210 42.210 41.051 1.159 RESID 3 (I): H 8.320 8.320 8.136 0.184 RESID 4 (F): N 118.110 118.110 118.012 0.098 RESID 4 (F): HA 5.630 5.630 5.025 0.605 RESID 4 (F): C 175.320 175.320 174.786 0.534 RESID 4 (F): CA 55.210 55.210 55.639 -0.429 RESID 4 (F): CB 41.480 41.480 42.230 -0.750 RESID 4 (F): H 8.610 8.610 8.765 -0.155 RESID 5 (V): N 121.000 121.000 121.604 -0.604 RESID 5 (V): HA 4.725 4.725 5.061 -0.336 RESID 5 (V): C 174.870 174.870 175.031 -0.161 RESID 5 (V): CA 60.620 60.620 61.244 -0.624 RESID 5 (V): CB 34.230 34.230 34.257 -0.027 RESID 5 (V): H 9.300 9.300 8.621 0.679 RESID 6 (K): N 127.520 127.520 128.881 -1.361 RESID 6 (K): HA 5.367 5.367 5.156 0.211 RESID 6 (K): C 177.140 177.140 176.778 0.362 RESID 6 (K): CA 54.520 54.520 55.213 -0.693 RESID 6 (K): CB 35.050 35.050 34.047 1.003 RESID 6 (K): H 8.820 8.820 8.266 0.554 RESID 7 (T): N 115.400 115.400 116.884 -1.484 RESID 7 (T): HA 4.970 4.970 4.645 0.325 RESID 7 (T): C 176.910 176.910 176.621 0.289 RESID 7 (T): CA 60.470 60.470 59.834 0.636 RESID 7 (T): CB 70.630 70.630 69.915 0.715 RESID 7 (T): H 8.730 8.730 8.754 -0.024 RESID 8 (L): N 121.330 121.330 119.628 1.702 RESID 8 (L): HA 4.310 4.310 4.155 0.155 RESID 8 (L): C 178.800 178.800 177.879 0.921 RESID 8 (L): CA 57.580 57.580 57.368 0.212 RESID 8 (L): CB 41.970 41.970 41.481 0.489 RESID 8 (L): H 9.100 9.100 8.514 0.586 RESID 9 (T): N 105.590 105.590 106.536 -0.946 RESID 9 (T): HA 4.428 4.428 4.320 0.108 RESID 9 (T): C 175.520 175.520 175.669 -0.149 RESID 9 (T): CA 61.400 61.400 61.662 -0.262 RESID 9 (T): CB 69.140 69.140 69.127 0.013 RESID 9 (T): H 7.630 7.630 7.812 -0.182 RESID 10 (G): N 108.890 108.890 111.161 -2.271 RESID 10 (G): C 174.070 174.070 173.976 0.094 RESID 10 (G): CA 45.460 45.460 45.559 -0.099 RESID 10 (G): H 7.810 7.810 8.025 -0.215 RESID 11 (K): N 121.600 121.600 121.409 0.191 RESID 11 (K): HA 4.361 4.361 4.179 0.182 RESID 11 (K): C 175.940 175.940 176.061 -0.121 RESID 11 (K): CA 56.280 56.280 56.372 -0.092 RESID 11 (K): CB 33.200 33.200 32.854 0.346 RESID 11 (K): H 7.280 7.280 7.765 -0.485 RESID 12 (T): N 120.440 120.440 118.303 2.137 RESID 12 (T): HA 5.046 5.046 5.134 -0.088 RESID 12 (T): C 174.320 174.320 174.772 -0.452 RESID 12 (T): CA 62.390 62.390 61.230 1.160 RESID 12 (T): CB 69.910 69.910 69.867 0.043 RESID 12 (T): H 8.650 8.650 8.325 0.325 RESID 13 (I): N 127.110 127.110 126.253 0.857 RESID 13 (I): HA 4.544 4.544 4.553 -0.009 RESID 13 (I): C 175.220 175.220 176.101 -0.881 RESID 13 (I): CA 59.980 59.980 60.132 -0.152 RESID 13 (I): CB 40.950 40.950 38.632 2.318 RESID 13 (I): H 9.450 9.450 9.102 0.348 RESID 14 (T): N 121.520 121.520 122.951 -1.431 RESID 14 (T): HA 4.964 4.964 4.766 0.198 RESID 14 (T): C 173.790 173.790 173.861 -0.071 RESID 14 (T): CA 61.940 61.940 63.173 -1.233 RESID 14 (T): CB 69.650 69.650 69.658 -0.008 RESID 14 (T): H 8.710 8.710 8.429 0.281 RESID 15 (L): N 124.800 124.800 126.800 -2.000 RESID 15 (L): HA 4.780 4.780 4.869 -0.089 RESID 15 (L): C 174.670 174.670 175.027 -0.357 RESID 15 (L): CA 52.830 52.830 53.673 -0.843 RESID 15 (L): CB 47.070 47.070 46.473 0.597 RESID 15 (L): H 8.710 8.710 8.323 0.387 RESID 16 (E): N 122.160 122.160 122.000 0.160 RESID 16 (E): HA 4.917 4.917 4.956 -0.039 RESID 16 (E): C 175.860 175.860 175.054 0.806 RESID 16 (E): CA 54.820 54.820 54.797 0.022 RESID 16 (E): CB 29.450 29.450 32.361 -2.911 RESID 16 (E): H 8.140 8.140 8.404 -0.264 RESID 17 (V): N 117.210 117.210 115.663 1.547 RESID 17 (V): HA 4.714 4.714 4.769 -0.055 RESID 17 (V): C 174.160 174.160 174.260 -0.100 RESID 17 (V): CA 58.430 58.430 59.928 -1.498 RESID 17 (V): CB 36.400 36.400 35.385 1.016 RESID 17 (V): H 8.900 8.900 8.693 0.207 RESID 18 (E): N 118.990 118.990 120.942 -1.952 RESID 18 (E): HA 5.079 5.079 4.985 0.094 RESID 18 (E): C 176.160 176.160 174.898 1.262 RESID 18 (E): CA 52.720 52.720 52.467 0.253 RESID 18 (E): CB 30.310 30.310 31.864 -1.554 RESID 18 (E): H 8.640 8.640 8.791 -0.151 RESID 19 (P): HA 4.141 4.141 4.488 -0.347 RESID 19 (P): C 175.310 175.310 176.729 -1.419 RESID 19 (P): CA 65.470 65.470 64.628 0.842 RESID 19 (P): CB 31.950 31.950 32.078 -0.128 RESID 20 (S): N 103.400 103.400 109.425 -6.025 RESID 20 (S): HA 4.370 4.370 4.403 -0.033 RESID 20 (S): C 174.660 174.660 174.187 0.473 RESID 20 (S): CA 57.400 57.400 58.034 -0.634 RESID 20 (S): CB 63.370 63.370 63.054 0.316 RESID 20 (S): H 7.040 7.040 7.945 -0.905 RESID 21 (D): N 123.480 123.480 124.237 -0.757 RESID 21 (D): HA 4.695 4.695 4.573 0.122 RESID 21 (D): C 176.360 176.360 176.451 -0.091 RESID 21 (D): CA 55.700 55.700 56.052 -0.352 RESID 21 (D): CB 40.800 40.800 41.882 -1.081 RESID 21 (D): H 8.030 8.030 8.232 -0.202 RESID 22 (T): N 108.800 108.800 112.374 -3.574 RESID 22 (T): HA 4.920 4.920 4.843 0.077 RESID 22 (T): C 176.750 176.750 176.467 0.283 RESID 22 (T): CA 59.690 59.690 61.167 -1.477 RESID 22 (T): CB 71.200 71.200 70.526 0.674 RESID 22 (T): H 7.900 7.900 8.098 -0.199 RESID 23 (I): N 121.190 121.190 122.463 -1.273 RESID 23 (I): HA 3.657 3.657 3.794 -0.137 RESID 23 (I): C 179.040 179.040 177.727 1.313 RESID 23 (I): CA 62.260 62.260 62.430 -0.170 RESID 23 (I): CB 34.350 34.350 36.176 -1.826 RESID 23 (I): H 8.560 8.560 9.150 -0.590 RESID 24 (E): N 120.830 120.830 121.188 -0.358 RESID 24 (E): HA 3.917 3.917 3.996 -0.079 RESID 24 (E): C 178.640 178.640 178.025 0.615 RESID 24 (E): CA 60.220 60.220 59.636 0.584 RESID 24 (E): CB 28.280 28.280 29.444 -1.164 RESID 24 (E): H 9.760 9.760 8.534 1.226 RESID 25 (N): N 120.570 120.570 118.730 1.840 RESID 25 (N): HA 4.525 4.525 4.512 0.013 RESID 25 (N): C 178.380 178.380 177.864 0.516 RESID 25 (N): CA 56.060 56.060 56.423 -0.363 RESID 25 (N): CB 38.450 38.450 38.530 -0.080 RESID 25 (N): H 7.920 7.920 8.128 -0.208 RESID 26 (V): N 121.710 121.710 121.115 0.595 RESID 26 (V): HA 3.397 3.397 3.509 -0.112 RESID 26 (V): C 177.950 177.950 177.543 0.407 RESID 26 (V): CA 67.660 67.660 66.879 0.781 RESID 26 (V): CB 30.840 30.840 31.241 -0.401 RESID 26 (V): H 8.070 8.070 8.266 -0.196 RESID 27 (K): N 118.860 118.860 120.021 -1.161 RESID 27 (K): HA 4.580 4.580 4.149 0.431 RESID 27 (K): C 180.550 180.550 179.114 1.436 RESID 27 (K): CA 59.250 59.250 59.556 -0.306 RESID 27 (K): CB 33.730 33.730 32.143 1.587 RESID 27 (K): H 8.560 8.560 7.669 0.891 RESID 28 (A): N 123.440 123.440 121.131 2.309 RESID 28 (A): HA 4.160 4.160 3.902 0.258 RESID 28 (A): C 180.300 180.300 179.339 0.961 RESID 28 (A): CA 55.370 55.370 55.518 -0.148 RESID 28 (A): CB 17.710 17.710 18.247 -0.537 RESID 28 (A): H 8.060 8.060 8.401 -0.341 RESID 29 (K): N 119.940 119.940 119.207 0.733 RESID 29 (K): HA 4.207 4.207 3.935 0.272 RESID 29 (K): C 180.320 180.320 179.178 1.142 RESID 29 (K): CA 59.650 59.650 59.300 0.350 RESID 29 (K): CB 33.290 33.290 32.127 1.163 RESID 29 (K): H 7.850 7.850 7.487 0.363 RESID 30 (I): N 121.080 121.080 119.557 1.523 RESID 30 (I): HA 3.507 3.507 3.605 -0.098 RESID 30 (I): C 178.310 178.310 177.572 0.738 RESID 30 (I): CA 66.150 66.150 65.096 1.054 RESID 30 (I): CB 36.800 36.800 37.353 -0.553 RESID 30 (I): H 8.280 8.280 7.778 0.502 RESID 31 (Q): N 123.490 123.490 119.985 3.505 RESID 31 (Q): HA 3.829 3.829 3.967 -0.138 RESID 31 (Q): C 178.890 178.890 178.117 0.773 RESID 31 (Q): CA 60.000 60.000 59.251 0.749 RESID 31 (Q): CB 27.720 27.720 28.498 -0.778 RESID 31 (Q): H 8.580 8.580 8.485 0.095 RESID 32 (D): N 119.360 119.360 119.358 0.002 RESID 32 (D): HA 4.354 4.354 4.469 -0.115 RESID 32 (D): C 177.250 177.250 177.030 0.220 RESID 32 (D): CA 57.190 57.190 56.261 0.929 RESID 32 (D): CB 40.580 40.580 40.408 0.172 RESID 32 (D): H 8.010 8.010 7.955 0.055 RESID 33 (K): N 115.130 115.130 118.568 -3.438 RESID 33 (K): HA 4.337 4.337 4.421 -0.084 RESID 33 (K): C 177.870 177.870 177.292 0.578 RESID 33 (K): CA 58.050 58.050 56.680 1.370 RESID 33 (K): CB 34.170 34.170 33.758 0.412 RESID 33 (K): H 7.430 7.430 7.513 -0.083 RESID 34 (E): N 113.870 113.870 116.240 -2.370 RESID 34 (E): HA 4.625 4.625 4.576 0.049 RESID 34 (E): C 177.840 177.840 176.710 1.130 RESID 34 (E): CA 55.170 55.170 55.853 -0.683 RESID 34 (E): CB 32.660 32.660 30.403 2.257 RESID 34 (E): H 8.740 8.740 8.112 0.628 RESID 35 (G): N 108.650 108.650 109.816 -1.166 RESID 35 (G): C 173.960 173.960 174.474 -0.514 RESID 35 (G): CA 46.080 46.080 46.323 -0.243 RESID 35 (G): H 8.530 8.530 8.138 0.392 RESID 36 (I): N 119.880 119.880 121.490 -1.610 RESID 36 (I): HA 4.445 4.445 4.235 0.210 RESID 36 (I): C 173.590 173.590 174.009 -0.419 RESID 36 (I): CA 57.750 57.750 58.253 -0.503 RESID 36 (I): CB 40.580 40.580 38.639 1.941 RESID 36 (I): H 6.150 6.150 7.750 -1.600 RESID 37 (P): HA 4.634 4.634 4.766 -0.132 RESID 37 (P): C 176.940 176.940 175.927 1.013 RESID 37 (P): CA 61.660 61.660 61.243 0.417 RESID 37 (P): CB 31.850 31.850 31.309 0.541 RESID 38 (P): HA 4.117 4.117 4.266 -0.149 RESID 38 (P): C 178.320 178.320 177.752 0.568 RESID 38 (P): CA 66.260 66.260 65.634 0.626 RESID 38 (P): CB 32.890 32.890 31.829 1.061 RESID 39 (D): N 113.380 113.380 114.239 -0.859 RESID 39 (D): HA 4.430 4.430 4.349 0.081 RESID 39 (D): C 177.090 177.090 176.719 0.371 RESID 39 (D): CA 55.640 55.640 56.406 -0.766 RESID 39 (D): CB 39.540 39.540 40.179 -0.639 RESID 39 (D): H 8.550 8.550 8.660 -0.110 RESID 40 (Q): N 116.780 116.780 116.158 0.622 RESID 40 (Q): HA 4.464 4.464 4.372 0.092 RESID 40 (Q): C 175.380 175.380 176.697 -1.317 RESID 40 (Q): CA 55.640 55.640 55.904 -0.264 RESID 40 (Q): CB 30.140 30.140 29.905 0.235 RESID 40 (Q): H 7.820 7.820 7.802 0.018 RESID 41 (Q): N 117.720 117.720 120.392 -2.672 RESID 41 (Q): HA 4.244 4.244 4.102 0.142 RESID 41 (Q): C 176.300 176.300 175.493 0.807 RESID 41 (Q): CA 56.470 56.470 57.394 -0.924 RESID 41 (Q): CB 31.650 31.650 28.385 3.265 RESID 41 (Q): H 7.480 7.480 7.619 -0.139 RESID 42 (R): N 122.680 122.680 124.080 -1.400 RESID 42 (R): HA 4.500 4.500 4.578 -0.078 RESID 42 (R): C 174.050 174.050 174.682 -0.632 RESID 42 (R): CA 55.050 55.050 55.343 -0.293 RESID 42 (R): CB 31.750 31.750 32.863 -1.113 RESID 42 (R): H 8.530 8.530 7.953 0.577 RESID 43 (L): N 124.040 124.040 123.625 0.415 RESID 43 (L): C 175.290 175.290 175.471 -0.181 RESID 43 (L): CA 52.980 52.980 53.637 -0.657 RESID 43 (L): CB 45.790 45.790 45.575 0.215 RESID 43 (L): H 8.820 8.820 8.659 0.161 RESID 44 (I): N 121.920 121.920 121.623 0.297 RESID 44 (I): HA 4.992 4.992 4.600 0.392 RESID 44 (I): C 176.060 176.060 174.210 1.850 RESID 44 (I): CA 58.980 58.980 59.096 -0.116 RESID 44 (I): CB 41.420 41.420 39.100 2.320 RESID 44 (I): H 9.030 9.030 8.410 0.620 RESID 45 (F): N 125.390 125.390 128.815 -3.425 RESID 45 (F): HA 5.045 5.045 4.915 0.130 RESID 45 (F): C 174.470 174.470 175.355 -0.885 RESID 45 (F): CA 57.020 57.020 54.902 2.118 RESID 45 (F): CB 43.760 43.760 41.767 1.993 RESID 45 (F): H 8.830 8.830 8.460 0.370 RESID 46 (A): N 132.200 132.200 131.608 0.592 RESID 46 (A): HA 3.690 3.690 3.811 -0.121 RESID 46 (A): C 177.290 177.290 177.260 0.030 RESID 46 (A): CA 52.540 52.540 52.804 -0.264 RESID 46 (A): CB 16.570 16.570 16.251 0.319 RESID 46 (A): H 8.810 8.810 9.264 -0.454 RESID 47 (G): N 102.340 102.340 103.693 -1.353 RESID 47 (G): C 173.810 173.810 173.872 -0.062 RESID 47 (G): CA 45.350 45.350 45.243 0.107 RESID 47 (G): H 8.130 8.130 8.489 -0.359 RESID 48 (K): N 121.570 121.570 120.909 0.661 RESID 48 (K): HA 4.622 4.622 4.539 0.083 RESID 48 (K): C 174.700 174.700 175.125 -0.425 RESID 48 (K): CA 54.550 54.550 54.997 -0.447 RESID 48 (K): CB 34.530 34.530 34.831 -0.301 RESID 48 (K): H 7.980 7.980 7.819 0.161 RESID 49 (Q): N 122.410 122.410 126.794 -4.384 RESID 49 (Q): HA 4.560 4.560 4.474 0.086 RESID 49 (Q): C 175.670 175.670 175.326 0.344 RESID 49 (Q): CA 55.740 55.740 56.242 -0.502 RESID 49 (Q): CB 29.000 29.000 29.505 -0.505 RESID 49 (Q): H 8.600 8.600 8.707 -0.107 RESID 50 (L): N 125.520 125.520 127.378 -1.858 RESID 50 (L): HA 4.090 4.090 3.864 0.226 RESID 50 (L): C 176.660 176.660 175.422 1.238 RESID 50 (L): CA 54.240 54.240 54.122 0.118 RESID 50 (L): CB 41.570 41.570 42.181 -0.612 RESID 50 (L): H 8.530 8.530 7.825 0.705 RESID 51 (E): N 122.940 122.940 122.994 -0.054 RESID 51 (E): HA 4.488 4.488 4.502 -0.014 RESID 51 (E): C 175.870 175.870 176.330 -0.460 RESID 51 (E): CA 55.960 55.960 55.049 0.911 RESID 51 (E): CB 31.570 31.570 32.775 -1.205 RESID 51 (E): H 8.400 8.400 7.837 0.563 RESID 52 (D): N 120.030 120.030 125.734 -5.704 RESID 52 (D): HA 4.359 4.359 4.528 -0.169 RESID 52 (D): C 177.330 177.330 177.898 -0.568 RESID 52 (D): CA 56.960 56.960 57.209 -0.249 RESID 52 (D): CB 40.850 40.850 40.662 0.188 RESID 52 (D): H 8.160 8.160 8.810 -0.650 RESID 53 (G): N 106.660 106.660 106.239 0.421 RESID 53 (G): C 174.870 174.870 174.576 0.294 RESID 53 (G): CA 45.170 45.170 44.990 0.180 RESID 53 (G): H 9.390 9.390 8.406 0.984 RESID 54 (R): N 119.050 119.050 121.058 -2.008 RESID 54 (R): HA 4.695 4.695 4.519 0.176 RESID 54 (R): C 175.350 175.350 175.279 0.071 RESID 54 (R): CA 54.390 54.390 55.583 -1.193 RESID 54 (R): CB 32.650 32.650 31.726 0.924 RESID 54 (R): H 7.460 7.460 7.699 -0.239 RESID 55 (T): N 108.400 108.400 109.722 -1.322 RESID 55 (T): HA 5.240 5.240 5.202 0.038 RESID 55 (T): C 176.560 176.560 176.350 0.210 RESID 55 (T): CA 59.690 59.690 59.492 0.198 RESID 55 (T): CB 72.260 72.260 72.022 0.238 RESID 55 (T): H 8.730 8.730 9.005 -0.275 RESID 56 (L): N 117.920 117.920 121.527 -3.607 RESID 56 (L): HA 4.060 4.060 3.951 0.109 RESID 56 (L): C 180.810 180.810 179.224 1.586 RESID 56 (L): CA 58.710 58.710 58.084 0.626 RESID 56 (L): CB 40.370 40.370 40.202 0.168 RESID 56 (L): H 8.140 8.140 8.449 -0.309 RESID 57 (S): N 113.330 113.330 115.020 -1.690 RESID 57 (S): HA 4.370 4.370 4.251 0.119 RESID 57 (S): C 178.310 178.310 176.988 1.322 RESID 57 (S): CA 61.080 61.080 61.989 -0.909 RESID 57 (S): CB 62.530 62.530 62.767 -0.237 RESID 57 (S): H 8.470 8.470 8.001 0.469 RESID 58 (D): N 124.190 124.190 124.103 0.087 RESID 58 (D): HA 4.296 4.296 4.313 -0.017 RESID 58 (D): C 177.400 177.400 177.424 -0.024 RESID 58 (D): CA 57.180 57.180 57.154 0.026 RESID 58 (D): CB 40.100 40.100 40.484 -0.384 RESID 58 (D): H 7.930 7.930 7.713 0.217 RESID 59 (Y): N 115.510 115.510 114.531 0.979 RESID 59 (Y): HA 4.670 4.670 4.615 0.055 RESID 59 (Y): C 174.700 174.700 175.140 -0.440 RESID 59 (Y): CA 58.250 58.250 58.067 0.183 RESID 59 (Y): CB 40.070 40.070 38.648 1.422 RESID 59 (Y): H 7.250 7.250 7.461 -0.211 RESID 60 (N): N 115.900 115.900 117.737 -1.837 RESID 60 (N): HA 4.355 4.355 4.428 -0.073 RESID 60 (N): C 174.340 174.340 174.532 -0.192 RESID 60 (N): CA 54.120 54.120 53.878 0.242 RESID 60 (N): CB 37.410 37.410 37.791 -0.381 RESID 60 (N): H 8.150 8.150 7.764 0.386 RESID 61 (I): N 118.600 118.600 120.180 -1.580 RESID 61 (I): HA 3.393 3.393 3.674 -0.281 RESID 61 (I): C 174.610 174.610 175.423 -0.813 RESID 61 (I): CA 62.420 62.420 62.009 0.411 RESID 61 (I): CB 36.740 36.740 37.367 -0.627 RESID 61 (I): H 7.250 7.250 8.250 -1.000 RESID 62 (Q): N 124.740 124.740 125.983 -1.243 RESID 62 (Q): HA 4.506 4.506 4.658 -0.152 RESID 62 (Q): C 175.970 175.970 176.173 -0.203 RESID 62 (Q): CA 53.660 53.660 53.404 0.256 RESID 62 (Q): CB 31.650 31.650 32.087 -0.437 RESID 62 (Q): H 7.610 7.610 8.060 -0.450 RESID 63 (K): N 120.300 120.300 121.645 -1.345 RESID 63 (K): HA 4.001 4.001 3.904 0.097 RESID 63 (K): C 175.810 175.810 176.785 -0.975 RESID 63 (K): CA 57.790 57.790 57.785 0.005 RESID 63 (K): CB 32.650 32.650 31.502 1.148 RESID 63 (K): H 8.490 8.490 8.821 -0.331 RESID 64 (E): N 113.950 113.950 121.024 -7.074 RESID 64 (E): HA 3.465 3.465 3.517 -0.052 RESID 64 (E): C 175.250 175.250 175.913 -0.663 RESID 64 (E): CA 57.890 57.890 57.203 0.687 RESID 64 (E): CB 25.900 25.900 27.950 -2.050 RESID 64 (E): H 9.280 9.280 8.718 0.562 RESID 65 (S): N 114.730 114.730 114.451 0.279 RESID 65 (S): HA 4.640 4.640 4.639 0.000 RESID 65 (S): C 172.160 172.160 173.794 -1.634 RESID 65 (S): CA 60.890 60.890 59.503 1.387 RESID 65 (S): CB 64.910 64.910 64.308 0.602 RESID 65 (S): H 7.670 7.670 7.535 0.135 RESID 66 (T): N 117.110 117.110 119.443 -2.333 RESID 66 (T): HA 5.270 5.270 4.986 0.284 RESID 66 (T): C 173.950 173.950 174.010 -0.060 RESID 66 (T): CA 62.340 62.340 62.185 0.155 RESID 66 (T): CB 70.080 70.080 69.835 0.245 RESID 66 (T): H 8.730 8.730 8.615 0.115 RESID 67 (L): N 127.110 127.110 127.703 -0.593 RESID 67 (L): HA 5.060 5.060 5.039 0.021 RESID 67 (L): C 175.770 175.770 176.071 -0.301 RESID 67 (L): CA 53.900 53.900 53.318 0.582 RESID 67 (L): CB 44.260 44.260 43.027 1.233 RESID 67 (L): H 9.410 9.410 8.824 0.586 RESID 68 (H): N 118.380 118.380 119.839 -1.459 RESID 68 (H): HA 5.240 5.240 5.096 0.144 RESID 68 (H): C 173.150 173.150 173.869 -0.719 RESID 68 (H): CA 55.000 55.000 53.454 1.546 RESID 68 (H): CB 30.530 30.530 30.907 -0.377 RESID 68 (H): H 9.230 9.230 8.904 0.326 RESID 69 (L): N 124.460 124.460 128.590 -4.130 RESID 69 (L): HA 5.190 5.190 4.507 0.683 RESID 69 (L): C 175.270 175.270 175.496 -0.226 RESID 69 (L): CA 53.890 53.890 55.865 -1.975 RESID 69 (L): CB 44.380 44.380 42.810 1.570 RESID 69 (L): H 8.340 8.340 7.930 0.410 RESID 70 (V): N 126.940 126.940 122.809 4.131 RESID 70 (V): HA 4.350 4.350 4.510 -0.160 RESID 70 (V): C 174.000 174.000 173.782 0.218 RESID 70 (V): CA 60.800 60.800 59.863 0.937 RESID 70 (V): CB 34.910 34.910 35.687 -0.777 RESID 70 (V): H 9.200 9.200 8.271 0.929 RESID 71 (L): N 123.130 123.130 125.746 -2.616 RESID 71 (L): HA 5.060 5.060 4.544 0.516 RESID 71 (L): C 177.830 177.830 176.094 1.736 RESID 71 (L): CA 53.940 53.940 53.838 0.102 RESID 71 (L): CB 42.850 42.850 43.581 -0.731 RESID 71 (L): H 8.120 8.120 8.532 -0.412 RESID 72 (R): N 123.490 123.490 126.178 -2.688 RESID 72 (R): HA 4.301 4.301 4.374 -0.073 RESID 72 (R): C 175.350 175.350 174.834 0.516 RESID 72 (R): CA 55.610 55.610 56.172 -0.562 RESID 72 (R): CB 31.350 31.350 31.343 0.007 RESID 72 (R): H 8.580 8.580 7.949 0.631 N HA C CA CB H RESID 3 (I): -4.085 -0.070 -1.336 0.445 1.159 0.184 RESID 4 (F): 0.098 0.605 0.534 -0.429 -0.750 -0.155 RESID 5 (V): -0.604 -0.336 -0.161 -0.624 -0.027 0.679 RESID 6 (K): -1.361 0.211 0.362 -0.693 1.003 0.554 RESID 7 (T): -1.484 0.325 0.289 0.636 0.715 -0.024 RESID 8 (L): 1.702 0.155 0.921 0.212 0.489 0.586 RESID 9 (T): -0.946 0.108 -0.149 -0.262 0.013 -0.182 RESID 10 (G): -2.271 ----- 0.094 -0.099 ----- -0.215 RESID 11 (K): 0.191 0.182 -0.121 -0.092 0.346 -0.485 RESID 12 (T): 2.137 -0.088 -0.452 1.160 0.043 0.325 RESID 13 (I): 0.857 -0.009 -0.881 -0.152 2.318 0.348 RESID 14 (T): -1.431 0.198 -0.071 -1.233 -0.008 0.281 RESID 15 (L): -2.000 -0.089 -0.357 -0.843 0.597 0.387 RESID 16 (E): 0.160 -0.039 0.806 0.022 -2.911 -0.264 RESID 17 (V): 1.547 -0.055 -0.100 -1.498 1.016 0.207 RESID 18 (E): -1.952 0.094 1.262 0.253 -1.554 -0.151 RESID 19 (P): ----- -0.347 -1.419 0.842 -0.128 ----- RESID 20 (S): -6.025 -0.033 0.473 -0.634 0.316 -0.905 RESID 21 (D): -0.757 0.122 -0.091 -0.352 -1.081 -0.202 RESID 22 (T): -3.574 0.077 0.283 -1.477 0.674 -0.199 RESID 23 (I): -1.273 -0.137 1.313 -0.170 -1.826 -0.590 RESID 24 (E): -0.358 -0.079 0.615 0.584 -1.164 1.226 RESID 25 (N): 1.840 0.013 0.516 -0.363 -0.080 -0.208 RESID 26 (V): 0.595 -0.112 0.407 0.781 -0.401 -0.196 RESID 27 (K): -1.161 0.431 1.436 -0.306 1.587 0.891 RESID 28 (A): 2.309 0.258 0.961 -0.148 -0.537 -0.341 RESID 29 (K): 0.733 0.272 1.142 0.350 1.163 0.363 RESID 30 (I): 1.523 -0.098 0.738 1.054 -0.553 0.502 RESID 31 (Q): 3.505 -0.138 0.773 0.749 -0.778 0.095 RESID 32 (D): 0.002 -0.115 0.220 0.929 0.172 0.055 RESID 33 (K): -3.438 -0.084 0.578 1.370 0.412 -0.083 RESID 34 (E): -2.370 0.049 1.130 -0.683 2.257 0.628 RESID 35 (G): -1.166 ----- -0.514 -0.243 ----- 0.392 RESID 36 (I): -1.610 0.210 -0.419 -0.503 1.941 -1.600 RESID 37 (P): ----- -0.132 1.013 0.417 0.541 ----- RESID 38 (P): ----- -0.149 0.568 0.626 1.061 ----- RESID 39 (D): -0.859 0.081 0.371 -0.766 -0.639 -0.110 RESID 40 (Q): 0.622 0.092 -1.317 -0.264 0.235 0.018 RESID 41 (Q): -2.672 0.142 0.807 -0.924 3.265 -0.139 RESID 42 (R): -1.400 -0.078 -0.632 -0.293 -1.113 0.577 RESID 43 (L): 0.415 ----- -0.181 -0.657 0.215 0.161 RESID 44 (I): 0.297 0.392 1.850 -0.116 2.320 0.620 RESID 45 (F): -3.425 0.130 -0.885 2.118 1.993 0.370 RESID 46 (A): 0.592 -0.121 0.030 -0.264 0.319 -0.454 RESID 47 (G): -1.353 ----- -0.062 0.107 ----- -0.359 RESID 48 (K): 0.661 0.083 -0.425 -0.447 -0.301 0.161 RESID 49 (Q): -4.384 0.086 0.344 -0.502 -0.505 -0.107 RESID 50 (L): -1.858 0.226 1.238 0.118 -0.612 0.705 RESID 51 (E): -0.054 -0.014 -0.460 0.911 -1.205 0.563 RESID 52 (D): -5.704 -0.169 -0.568 -0.249 0.188 -0.650 RESID 53 (G): 0.421 ----- 0.294 0.180 ----- 0.984 RESID 54 (R): -2.008 0.176 0.071 -1.193 0.924 -0.239 RESID 55 (T): -1.322 0.038 0.210 0.198 0.238 -0.275 RESID 56 (L): -3.607 0.109 1.586 0.626 0.168 -0.309 RESID 57 (S): -1.690 0.119 1.322 -0.909 -0.237 0.469 RESID 58 (D): 0.087 -0.017 -0.024 0.026 -0.384 0.217 RESID 59 (Y): 0.979 0.055 -0.440 0.183 1.422 -0.211 RESID 60 (N): -1.837 -0.073 -0.192 0.242 -0.381 0.386 RESID 61 (I): -1.580 -0.281 -0.813 0.411 -0.627 -1.000 RESID 62 (Q): -1.243 -0.152 -0.203 0.256 -0.437 -0.450 RESID 63 (K): -1.345 0.097 -0.975 0.005 1.148 -0.331 RESID 64 (E): -7.074 -0.052 -0.663 0.687 -2.050 0.562 RESID 65 (S): 0.279 0.000 -1.634 1.387 0.602 0.135 RESID 66 (T): -2.333 0.284 -0.060 0.155 0.245 0.115 RESID 67 (L): -0.593 0.021 -0.301 0.582 1.233 0.586 RESID 68 (H): -1.459 0.144 -0.719 1.546 -0.377 0.326 RESID 69 (L): -4.130 0.683 -0.226 -1.975 1.570 0.410 RESID 70 (V): 4.131 -0.160 0.218 0.937 -0.777 0.929 RESID 71 (L): -2.616 0.516 1.736 0.102 -0.731 -0.412 RESID 72 (R): -2.688 -0.073 0.516 -0.562 0.007 0.631 DATA CS_STAT_INFO N RMS: 2.318 ppm Count: 68 Average Difference: 1.006 +/- 2.104 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 74 Average Difference: -0.082 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.783 ppm Count: 71 Average Difference: -0.150 +/- 0.773 ppm DATA CS_STAT_INFO CA RMS: 0.746 ppm Count: 71 Average Difference: -0.016 +/- 0.751 ppm DATA CS_STAT_INFO CB RMS: 1.115 ppm Count: 67 Average Difference: -0.186 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 68 Average Difference: -0.092 +/- 0.502 ppm ############################################################################ For conformer 116: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.087 2.133 RESID 2 (Q): HA 5.249 5.249 5.529 -0.280 RESID 2 (Q): C 175.920 175.920 175.618 0.302 RESID 2 (Q): CA 55.080 55.080 54.373 0.707 RESID 2 (Q): CB 30.760 30.760 30.773 -0.013 RESID 2 (Q): H 8.900 8.900 8.538 0.362 RESID 3 (I): N 115.340 115.340 115.742 -0.402 RESID 3 (I): HA 4.213 4.213 3.963 0.250 RESID 3 (I): C 172.450 172.450 173.376 -0.926 RESID 3 (I): CA 59.570 59.570 59.596 -0.027 RESID 3 (I): CB 42.210 42.210 41.588 0.622 RESID 3 (I): H 8.320 8.320 8.345 -0.025 RESID 4 (F): N 118.110 118.110 119.302 -1.192 RESID 4 (F): HA 5.630 5.630 5.224 0.406 RESID 4 (F): C 175.320 175.320 175.460 -0.140 RESID 4 (F): CA 55.210 55.210 55.572 -0.362 RESID 4 (F): CB 41.480 41.480 40.691 0.789 RESID 4 (F): H 8.610 8.610 8.450 0.160 RESID 5 (V): N 121.000 121.000 123.445 -2.445 RESID 5 (V): HA 4.725 4.725 4.600 0.125 RESID 5 (V): C 174.870 174.870 175.296 -0.426 RESID 5 (V): CA 60.620 60.620 61.601 -0.981 RESID 5 (V): CB 34.230 34.230 32.761 1.469 RESID 5 (V): H 9.300 9.300 8.328 0.972 RESID 6 (K): N 127.520 127.520 128.360 -0.840 RESID 6 (K): HA 5.367 5.367 5.444 -0.077 RESID 6 (K): C 177.140 177.140 176.717 0.423 RESID 6 (K): CA 54.520 54.520 54.648 -0.128 RESID 6 (K): CB 35.050 35.050 34.704 0.346 RESID 6 (K): H 8.820 8.820 9.042 -0.222 RESID 7 (T): N 115.400 115.400 114.958 0.442 RESID 7 (T): HA 4.970 4.970 4.840 0.130 RESID 7 (T): C 176.910 176.910 176.686 0.224 RESID 7 (T): CA 60.470 60.470 59.899 0.571 RESID 7 (T): CB 70.630 70.630 70.744 -0.114 RESID 7 (T): H 8.730 8.730 8.044 0.686 RESID 8 (L): N 121.330 121.330 121.888 -0.558 RESID 8 (L): HA 4.310 4.310 4.014 0.296 RESID 8 (L): C 178.800 178.800 177.747 1.053 RESID 8 (L): CA 57.580 57.580 57.606 -0.026 RESID 8 (L): CB 41.970 41.970 41.314 0.656 RESID 8 (L): H 9.100 9.100 9.192 -0.092 RESID 9 (T): N 105.590 105.590 105.974 -0.384 RESID 9 (T): HA 4.428 4.428 4.220 0.208 RESID 9 (T): C 175.520 175.520 175.696 -0.176 RESID 9 (T): CA 61.400 61.400 62.481 -1.081 RESID 9 (T): CB 69.140 69.140 68.275 0.866 RESID 9 (T): H 7.630 7.630 7.720 -0.090 RESID 10 (G): N 108.890 108.890 110.754 -1.864 RESID 10 (G): C 174.070 174.070 173.368 0.702 RESID 10 (G): CA 45.460 45.460 44.697 0.763 RESID 10 (G): H 7.810 7.810 7.702 0.108 RESID 11 (K): N 121.600 121.600 122.546 -0.946 RESID 11 (K): HA 4.361 4.361 4.650 -0.289 RESID 11 (K): C 175.940 175.940 175.138 0.802 RESID 11 (K): CA 56.280 56.280 54.828 1.452 RESID 11 (K): CB 33.200 33.200 34.124 -0.924 RESID 11 (K): H 7.280 7.280 7.649 -0.369 RESID 12 (T): N 120.440 120.440 121.845 -1.405 RESID 12 (T): HA 5.046 5.046 4.651 0.395 RESID 12 (T): C 174.320 174.320 174.538 -0.218 RESID 12 (T): CA 62.390 62.390 63.089 -0.699 RESID 12 (T): CB 69.910 69.910 69.230 0.680 RESID 12 (T): H 8.650 8.650 8.607 0.043 RESID 13 (I): N 127.110 127.110 128.924 -1.814 RESID 13 (I): HA 4.544 4.544 4.456 0.088 RESID 13 (I): C 175.220 175.220 175.282 -0.062 RESID 13 (I): CA 59.980 59.980 60.291 -0.311 RESID 13 (I): CB 40.950 40.950 39.224 1.726 RESID 13 (I): H 9.450 9.450 8.645 0.805 RESID 14 (T): N 121.520 121.520 124.004 -2.484 RESID 14 (T): HA 4.964 4.964 4.666 0.298 RESID 14 (T): C 173.790 173.790 173.856 -0.066 RESID 14 (T): CA 61.940 61.940 62.985 -1.045 RESID 14 (T): CB 69.650 69.650 69.604 0.046 RESID 14 (T): H 8.710 8.710 8.726 -0.016 RESID 15 (L): N 124.800 124.800 125.857 -1.057 RESID 15 (L): HA 4.780 4.780 4.751 0.029 RESID 15 (L): C 174.670 174.670 175.177 -0.507 RESID 15 (L): CA 52.830 52.830 53.772 -0.942 RESID 15 (L): CB 47.070 47.070 45.077 1.993 RESID 15 (L): H 8.710 8.710 8.124 0.586 RESID 16 (E): N 122.160 122.160 124.497 -2.337 RESID 16 (E): HA 4.917 4.917 5.071 -0.154 RESID 16 (E): C 175.860 175.860 176.118 -0.258 RESID 16 (E): CA 54.820 54.820 55.300 -0.479 RESID 16 (E): CB 29.450 29.450 30.314 -0.864 RESID 16 (E): H 8.140 8.140 8.677 -0.537 RESID 17 (V): N 117.210 117.210 120.617 -3.407 RESID 17 (V): HA 4.714 4.714 4.798 -0.084 RESID 17 (V): C 174.160 174.160 175.611 -1.451 RESID 17 (V): CA 58.430 58.430 58.830 -0.400 RESID 17 (V): CB 36.400 36.400 34.261 2.139 RESID 17 (V): H 8.900 8.900 8.677 0.223 RESID 18 (E): N 118.990 118.990 120.678 -1.688 RESID 18 (E): HA 5.079 5.079 4.835 0.244 RESID 18 (E): C 176.160 176.160 175.349 0.811 RESID 18 (E): CA 52.720 52.720 52.711 0.009 RESID 18 (E): CB 30.310 30.310 30.613 -0.304 RESID 18 (E): H 8.640 8.640 8.757 -0.117 RESID 19 (P): HA 4.141 4.141 4.280 -0.139 RESID 19 (P): C 175.310 175.310 177.615 -2.305 RESID 19 (P): CA 65.470 65.470 65.199 0.271 RESID 19 (P): CB 31.950 31.950 31.962 -0.012 RESID 20 (S): N 103.400 103.400 109.540 -6.140 RESID 20 (S): HA 4.370 4.370 4.334 0.036 RESID 20 (S): C 174.660 174.660 174.507 0.153 RESID 20 (S): CA 57.400 57.400 58.680 -1.280 RESID 20 (S): CB 63.370 63.370 63.062 0.308 RESID 20 (S): H 7.040 7.040 7.937 -0.897 RESID 21 (D): N 123.480 123.480 124.689 -1.209 RESID 21 (D): HA 4.695 4.695 4.571 0.124 RESID 21 (D): C 176.360 176.360 175.402 0.958 RESID 21 (D): CA 55.700 55.700 55.886 -0.186 RESID 21 (D): CB 40.800 40.800 41.820 -1.020 RESID 21 (D): H 8.030 8.030 7.629 0.401 RESID 22 (T): N 108.800 108.800 112.680 -3.880 RESID 22 (T): HA 4.920 4.920 4.841 0.079 RESID 22 (T): C 176.750 176.750 175.756 0.994 RESID 22 (T): CA 59.690 59.690 61.114 -1.425 RESID 22 (T): CB 71.200 71.200 70.886 0.314 RESID 22 (T): H 7.900 7.900 8.265 -0.365 RESID 23 (I): N 121.190 121.190 122.371 -1.181 RESID 23 (I): HA 3.657 3.657 3.901 -0.244 RESID 23 (I): C 179.040 179.040 177.641 1.399 RESID 23 (I): CA 62.260 62.260 61.948 0.312 RESID 23 (I): CB 34.350 34.350 36.344 -1.994 RESID 23 (I): H 8.560 8.560 9.027 -0.467 RESID 24 (E): N 120.830 120.830 121.001 -0.171 RESID 24 (E): HA 3.917 3.917 3.969 -0.052 RESID 24 (E): C 178.640 178.640 178.497 0.143 RESID 24 (E): CA 60.220 60.220 59.791 0.429 RESID 24 (E): CB 28.280 28.280 29.573 -1.293 RESID 24 (E): H 9.760 9.760 7.873 1.887 RESID 25 (N): N 120.570 120.570 118.061 2.509 RESID 25 (N): HA 4.525 4.525 4.577 -0.052 RESID 25 (N): C 178.380 178.380 178.064 0.316 RESID 25 (N): CA 56.060 56.060 55.378 0.682 RESID 25 (N): CB 38.450 38.450 38.522 -0.072 RESID 25 (N): H 7.920 7.920 7.590 0.330 RESID 26 (V): N 121.710 121.710 120.435 1.275 RESID 26 (V): HA 3.397 3.397 3.579 -0.182 RESID 26 (V): C 177.950 177.950 177.496 0.454 RESID 26 (V): CA 67.660 67.660 66.534 1.126 RESID 26 (V): CB 30.840 30.840 31.403 -0.563 RESID 26 (V): H 8.070 8.070 8.415 -0.345 RESID 27 (K): N 118.860 118.860 119.871 -1.011 RESID 27 (K): HA 4.580 4.580 4.280 0.300 RESID 27 (K): C 180.550 180.550 178.990 1.560 RESID 27 (K): CA 59.250 59.250 59.342 -0.092 RESID 27 (K): CB 33.730 33.730 32.141 1.589 RESID 27 (K): H 8.560 8.560 8.383 0.177 RESID 28 (A): N 123.440 123.440 121.553 1.887 RESID 28 (A): HA 4.160 4.160 4.083 0.077 RESID 28 (A): C 180.300 180.300 178.958 1.342 RESID 28 (A): CA 55.370 55.370 55.194 0.176 RESID 28 (A): CB 17.710 17.710 18.386 -0.676 RESID 28 (A): H 8.060 8.060 8.504 -0.444 RESID 29 (K): N 119.940 119.940 119.748 0.192 RESID 29 (K): HA 4.207 4.207 4.095 0.112 RESID 29 (K): C 180.320 180.320 179.035 1.285 RESID 29 (K): CA 59.650 59.650 59.208 0.443 RESID 29 (K): CB 33.290 33.290 32.393 0.897 RESID 29 (K): H 7.850 7.850 7.503 0.347 RESID 30 (I): N 121.080 121.080 120.904 0.176 RESID 30 (I): HA 3.507 3.507 3.609 -0.102 RESID 30 (I): C 178.310 178.310 177.512 0.798 RESID 30 (I): CA 66.150 66.150 65.577 0.573 RESID 30 (I): CB 36.800 36.800 37.460 -0.660 RESID 30 (I): H 8.280 8.280 8.181 0.099 RESID 31 (Q): N 123.490 123.490 119.732 3.758 RESID 31 (Q): HA 3.829 3.829 3.883 -0.054 RESID 31 (Q): C 178.890 178.890 178.098 0.792 RESID 31 (Q): CA 60.000 60.000 59.325 0.675 RESID 31 (Q): CB 27.720 27.720 28.410 -0.690 RESID 31 (Q): H 8.580 8.580 8.191 0.389 RESID 32 (D): N 119.360 119.360 119.304 0.056 RESID 32 (D): HA 4.354 4.354 4.391 -0.037 RESID 32 (D): C 177.250 177.250 178.186 -0.936 RESID 32 (D): CA 57.190 57.190 56.916 0.274 RESID 32 (D): CB 40.580 40.580 40.894 -0.314 RESID 32 (D): H 8.010 8.010 8.176 -0.166 RESID 33 (K): N 115.130 115.130 118.035 -2.905 RESID 33 (K): HA 4.337 4.337 4.257 0.080 RESID 33 (K): C 177.870 177.870 177.788 0.082 RESID 33 (K): CA 58.050 58.050 58.029 0.021 RESID 33 (K): CB 34.170 34.170 33.496 0.674 RESID 33 (K): H 7.430 7.430 7.834 -0.404 RESID 34 (E): N 113.870 113.870 114.255 -0.385 RESID 34 (E): HA 4.625 4.625 4.539 0.086 RESID 34 (E): C 177.840 177.840 176.624 1.216 RESID 34 (E): CA 55.170 55.170 55.802 -0.632 RESID 34 (E): CB 32.660 32.660 32.081 0.579 RESID 34 (E): H 8.740 8.740 8.067 0.673 RESID 35 (G): N 108.650 108.650 107.994 0.656 RESID 35 (G): C 173.960 173.960 174.925 -0.965 RESID 35 (G): CA 46.080 46.080 45.551 0.529 RESID 35 (G): H 8.530 8.530 7.820 0.710 RESID 36 (I): N 119.880 119.880 122.882 -3.002 RESID 36 (I): HA 4.445 4.445 4.399 0.046 RESID 36 (I): C 173.590 173.590 174.538 -0.948 RESID 36 (I): CA 57.750 57.750 57.811 -0.061 RESID 36 (I): CB 40.580 40.580 36.869 3.711 RESID 36 (I): H 6.150 6.150 7.704 -1.554 RESID 37 (P): HA 4.634 4.634 4.787 -0.153 RESID 37 (P): C 176.940 176.940 176.265 0.675 RESID 37 (P): CA 61.660 61.660 61.480 0.180 RESID 37 (P): CB 31.850 31.850 31.468 0.382 RESID 38 (P): HA 4.117 4.117 4.284 -0.167 RESID 38 (P): C 178.320 178.320 178.822 -0.502 RESID 38 (P): CA 66.260 66.260 65.510 0.750 RESID 38 (P): CB 32.890 32.890 31.900 0.990 RESID 39 (D): N 113.380 113.380 117.138 -3.758 RESID 39 (D): HA 4.430 4.430 4.313 0.117 RESID 39 (D): C 177.090 177.090 177.799 -0.709 RESID 39 (D): CA 55.640 55.640 57.171 -1.531 RESID 39 (D): CB 39.540 39.540 40.466 -0.926 RESID 39 (D): H 8.550 8.550 8.639 -0.089 RESID 40 (Q): N 116.780 116.780 116.882 -0.102 RESID 40 (Q): HA 4.464 4.464 4.150 0.314 RESID 40 (Q): C 175.380 175.380 176.083 -0.703 RESID 40 (Q): CA 55.640 55.640 56.882 -1.242 RESID 40 (Q): CB 30.140 30.140 29.348 0.792 RESID 40 (Q): H 7.820 7.820 7.632 0.188 RESID 41 (Q): N 117.720 117.720 119.315 -1.595 RESID 41 (Q): HA 4.244 4.244 4.724 -0.480 RESID 41 (Q): C 176.300 176.300 175.464 0.836 RESID 41 (Q): CA 56.470 56.470 56.407 0.063 RESID 41 (Q): CB 31.650 31.650 29.693 1.957 RESID 41 (Q): H 7.480 7.480 7.346 0.134 RESID 42 (R): N 122.680 122.680 122.294 0.386 RESID 42 (R): HA 4.500 4.500 4.706 -0.206 RESID 42 (R): C 174.050 174.050 174.261 -0.211 RESID 42 (R): CA 55.050 55.050 53.710 1.340 RESID 42 (R): CB 31.750 31.750 32.691 -0.941 RESID 42 (R): H 8.530 8.530 8.234 0.296 RESID 43 (L): N 124.040 124.040 126.055 -2.015 RESID 43 (L): C 175.290 175.290 175.258 0.032 RESID 43 (L): CA 52.980 52.980 54.413 -1.433 RESID 43 (L): CB 45.790 45.790 43.606 2.184 RESID 43 (L): H 8.820 8.820 8.954 -0.134 RESID 44 (I): N 121.920 121.920 122.858 -0.938 RESID 44 (I): HA 4.992 4.992 5.315 -0.323 RESID 44 (I): C 176.060 176.060 174.669 1.391 RESID 44 (I): CA 58.980 58.980 59.818 -0.838 RESID 44 (I): CB 41.420 41.420 40.901 0.519 RESID 44 (I): H 9.030 9.030 8.901 0.129 RESID 45 (F): N 125.390 125.390 127.393 -2.003 RESID 45 (F): HA 5.045 5.045 4.954 0.091 RESID 45 (F): C 174.470 174.470 174.113 0.357 RESID 45 (F): CA 57.020 57.020 56.495 0.525 RESID 45 (F): CB 43.760 43.760 43.142 0.618 RESID 45 (F): H 8.830 8.830 9.018 -0.188 RESID 46 (A): N 132.200 132.200 128.198 4.002 RESID 46 (A): HA 3.690 3.690 3.614 0.076 RESID 46 (A): C 177.290 177.290 177.852 -0.562 RESID 46 (A): CA 52.540 52.540 52.638 -0.098 RESID 46 (A): CB 16.570 16.570 16.599 -0.029 RESID 46 (A): H 8.810 8.810 8.772 0.038 RESID 47 (G): N 102.340 102.340 103.043 -0.703 RESID 47 (G): C 173.810 173.810 174.208 -0.398 RESID 47 (G): CA 45.350 45.350 45.086 0.265 RESID 47 (G): H 8.130 8.130 8.517 -0.387 RESID 48 (K): N 121.570 121.570 120.133 1.437 RESID 48 (K): HA 4.622 4.622 4.688 -0.066 RESID 48 (K): C 174.700 174.700 175.056 -0.356 RESID 48 (K): CA 54.550 54.550 54.331 0.219 RESID 48 (K): CB 34.530 34.530 35.302 -0.772 RESID 48 (K): H 7.980 7.980 7.779 0.201 RESID 49 (Q): N 122.410 122.410 122.389 0.021 RESID 49 (Q): HA 4.560 4.560 4.475 0.085 RESID 49 (Q): C 175.670 175.670 175.457 0.213 RESID 49 (Q): CA 55.740 55.740 56.377 -0.637 RESID 49 (Q): CB 29.000 29.000 29.412 -0.412 RESID 49 (Q): H 8.600 8.600 8.499 0.101 RESID 50 (L): N 125.520 125.520 129.195 -3.675 RESID 50 (L): HA 4.090 4.090 4.062 0.028 RESID 50 (L): C 176.660 176.660 175.485 1.175 RESID 50 (L): CA 54.240 54.240 54.272 -0.032 RESID 50 (L): CB 41.570 41.570 42.570 -1.000 RESID 50 (L): H 8.530 8.530 8.734 -0.204 RESID 51 (E): N 122.940 122.940 123.432 -0.492 RESID 51 (E): HA 4.488 4.488 4.536 -0.048 RESID 51 (E): C 175.870 175.870 176.580 -0.710 RESID 51 (E): CA 55.960 55.960 55.111 0.849 RESID 51 (E): CB 31.570 31.570 31.752 -0.182 RESID 51 (E): H 8.400 8.400 8.838 -0.438 RESID 52 (D): N 120.030 120.030 121.787 -1.757 RESID 52 (D): HA 4.359 4.359 4.520 -0.161 RESID 52 (D): C 177.330 177.330 177.948 -0.618 RESID 52 (D): CA 56.960 56.960 57.221 -0.262 RESID 52 (D): CB 40.850 40.850 40.908 -0.058 RESID 52 (D): H 8.160 8.160 8.868 -0.708 RESID 53 (G): N 106.660 106.660 105.981 0.679 RESID 53 (G): C 174.870 174.870 174.281 0.589 RESID 53 (G): CA 45.170 45.170 44.856 0.314 RESID 53 (G): H 9.390 9.390 8.392 0.998 RESID 54 (R): N 119.050 119.050 120.339 -1.289 RESID 54 (R): HA 4.695 4.695 4.717 -0.022 RESID 54 (R): C 175.350 175.350 175.022 0.328 RESID 54 (R): CA 54.390 54.390 54.260 0.130 RESID 54 (R): CB 32.650 32.650 33.356 -0.706 RESID 54 (R): H 7.460 7.460 7.639 -0.179 RESID 55 (T): N 108.400 108.400 110.413 -2.013 RESID 55 (T): HA 5.240 5.240 5.141 0.099 RESID 55 (T): C 176.560 176.560 175.886 0.674 RESID 55 (T): CA 59.690 59.690 59.518 0.172 RESID 55 (T): CB 72.260 72.260 71.954 0.307 RESID 55 (T): H 8.730 8.730 8.595 0.135 RESID 56 (L): N 117.920 117.920 121.005 -3.085 RESID 56 (L): HA 4.060 4.060 4.111 -0.051 RESID 56 (L): C 180.810 180.810 178.809 2.001 RESID 56 (L): CA 58.710 58.710 58.212 0.498 RESID 56 (L): CB 40.370 40.370 41.672 -1.302 RESID 56 (L): H 8.140 8.140 8.479 -0.339 RESID 57 (S): N 113.330 113.330 114.882 -1.552 RESID 57 (S): HA 4.370 4.370 4.022 0.348 RESID 57 (S): C 178.310 178.310 176.928 1.382 RESID 57 (S): CA 61.080 61.080 61.823 -0.743 RESID 57 (S): CB 62.530 62.530 62.851 -0.321 RESID 57 (S): H 8.470 8.470 7.855 0.615 RESID 58 (D): N 124.190 124.190 121.229 2.961 RESID 58 (D): HA 4.296 4.296 4.304 -0.008 RESID 58 (D): C 177.400 177.400 177.660 -0.260 RESID 58 (D): CA 57.180 57.180 56.767 0.413 RESID 58 (D): CB 40.100 40.100 40.651 -0.551 RESID 58 (D): H 7.930 7.930 7.610 0.320 RESID 59 (Y): N 115.510 115.510 114.982 0.528 RESID 59 (Y): HA 4.670 4.670 4.696 -0.026 RESID 59 (Y): C 174.700 174.700 174.916 -0.216 RESID 59 (Y): CA 58.250 58.250 57.178 1.072 RESID 59 (Y): CB 40.070 40.070 38.363 1.707 RESID 59 (Y): H 7.250 7.250 7.487 -0.237 RESID 60 (N): N 115.900 115.900 115.586 0.314 RESID 60 (N): HA 4.355 4.355 4.411 -0.056 RESID 60 (N): C 174.340 174.340 174.502 -0.162 RESID 60 (N): CA 54.120 54.120 54.130 -0.010 RESID 60 (N): CB 37.410 37.410 38.026 -0.617 RESID 60 (N): H 8.150 8.150 7.736 0.414 RESID 61 (I): N 118.600 118.600 119.832 -1.232 RESID 61 (I): HA 3.393 3.393 3.762 -0.369 RESID 61 (I): C 174.610 174.610 175.653 -1.043 RESID 61 (I): CA 62.420 62.420 61.256 1.164 RESID 61 (I): CB 36.740 36.740 36.623 0.117 RESID 61 (I): H 7.250 7.250 7.767 -0.517 RESID 62 (Q): N 124.740 124.740 124.095 0.645 RESID 62 (Q): HA 4.506 4.506 4.612 -0.106 RESID 62 (Q): C 175.970 175.970 175.232 0.738 RESID 62 (Q): CA 53.660 53.660 53.833 -0.173 RESID 62 (Q): CB 31.650 31.650 31.860 -0.210 RESID 62 (Q): H 7.610 7.610 8.383 -0.773 RESID 63 (K): N 120.300 120.300 120.202 0.098 RESID 63 (K): HA 4.001 4.001 4.034 -0.033 RESID 63 (K): C 175.810 175.810 176.791 -0.981 RESID 63 (K): CA 57.790 57.790 56.927 0.863 RESID 63 (K): CB 32.650 32.650 31.970 0.680 RESID 63 (K): H 8.490 8.490 8.512 -0.022 RESID 64 (E): N 113.950 113.950 119.021 -5.071 RESID 64 (E): HA 3.465 3.465 3.775 -0.310 RESID 64 (E): C 175.250 175.250 175.713 -0.463 RESID 64 (E): CA 57.890 57.890 57.729 0.161 RESID 64 (E): CB 25.900 25.900 28.110 -2.210 RESID 64 (E): H 9.280 9.280 8.691 0.589 RESID 65 (S): N 114.730 114.730 113.788 0.942 RESID 65 (S): HA 4.640 4.640 4.689 -0.049 RESID 65 (S): C 172.160 172.160 173.293 -1.133 RESID 65 (S): CA 60.890 60.890 57.498 3.392 RESID 65 (S): CB 64.910 64.910 64.368 0.542 RESID 65 (S): H 7.670 7.670 7.690 -0.020 RESID 66 (T): N 117.110 117.110 118.845 -1.735 RESID 66 (T): HA 5.270 5.270 5.226 0.044 RESID 66 (T): C 173.950 173.950 173.883 0.067 RESID 66 (T): CA 62.340 62.340 61.688 0.652 RESID 66 (T): CB 70.080 70.080 70.321 -0.241 RESID 66 (T): H 8.730 8.730 8.279 0.451 RESID 67 (L): N 127.110 127.110 127.591 -0.481 RESID 67 (L): HA 5.060 5.060 4.951 0.109 RESID 67 (L): C 175.770 175.770 175.003 0.767 RESID 67 (L): CA 53.900 53.900 53.712 0.188 RESID 67 (L): CB 44.260 44.260 45.427 -1.167 RESID 67 (L): H 9.410 9.410 8.750 0.660 RESID 68 (H): N 118.380 118.380 121.437 -3.057 RESID 68 (H): HA 5.240 5.240 5.205 0.035 RESID 68 (H): C 173.150 173.150 173.987 -0.837 RESID 68 (H): CA 55.000 55.000 53.312 1.688 RESID 68 (H): CB 30.530 30.530 32.109 -1.579 RESID 68 (H): H 9.230 9.230 9.007 0.223 RESID 69 (L): N 124.460 124.460 130.658 -6.198 RESID 69 (L): HA 5.190 5.190 4.766 0.423 RESID 69 (L): C 175.270 175.270 175.150 0.120 RESID 69 (L): CA 53.890 53.890 54.481 -0.591 RESID 69 (L): CB 44.380 44.380 43.165 1.215 RESID 69 (L): H 8.340 8.340 8.035 0.305 RESID 70 (V): N 126.940 126.940 121.624 5.316 RESID 70 (V): HA 4.350 4.350 4.458 -0.108 RESID 70 (V): C 174.000 174.000 174.327 -0.327 RESID 70 (V): CA 60.800 60.800 60.367 0.433 RESID 70 (V): CB 34.910 34.910 34.375 0.535 RESID 70 (V): H 9.200 9.200 8.899 0.301 RESID 71 (L): N 123.130 123.130 121.961 1.169 RESID 71 (L): HA 5.060 5.060 4.918 0.142 RESID 71 (L): C 177.830 177.830 177.308 0.522 RESID 71 (L): CA 53.940 53.940 53.334 0.605 RESID 71 (L): CB 42.850 42.850 43.052 -0.202 RESID 71 (L): H 8.120 8.120 8.343 -0.223 RESID 72 (R): N 123.490 123.490 124.630 -1.140 RESID 72 (R): HA 4.301 4.301 4.396 -0.095 RESID 72 (R): C 175.350 175.350 176.170 -0.820 RESID 72 (R): CA 55.610 55.610 55.767 -0.158 RESID 72 (R): CB 31.350 31.350 31.059 0.291 RESID 72 (R): H 8.580 8.580 8.270 0.310 N HA C CA CB H RESID 3 (I): -0.402 0.250 -0.926 -0.027 0.622 -0.025 RESID 4 (F): -1.192 0.406 -0.140 -0.362 0.789 0.160 RESID 5 (V): -2.445 0.125 -0.426 -0.981 1.469 0.972 RESID 6 (K): -0.840 -0.077 0.423 -0.128 0.346 -0.222 RESID 7 (T): 0.442 0.130 0.224 0.571 -0.114 0.686 RESID 8 (L): -0.558 0.296 1.053 -0.026 0.656 -0.092 RESID 9 (T): -0.384 0.208 -0.176 -1.081 0.866 -0.090 RESID 10 (G): -1.864 ----- 0.702 0.763 ----- 0.108 RESID 11 (K): -0.946 -0.289 0.802 1.452 -0.924 -0.369 RESID 12 (T): -1.405 0.395 -0.218 -0.699 0.680 0.043 RESID 13 (I): -1.814 0.088 -0.062 -0.311 1.726 0.805 RESID 14 (T): -2.484 0.298 -0.066 -1.045 0.046 -0.016 RESID 15 (L): -1.057 0.029 -0.507 -0.942 1.993 0.586 RESID 16 (E): -2.337 -0.154 -0.258 -0.479 -0.864 -0.537 RESID 17 (V): -3.407 -0.084 -1.451 -0.400 2.139 0.223 RESID 18 (E): -1.688 0.244 0.811 0.009 -0.304 -0.117 RESID 19 (P): ----- -0.139 -2.305 0.271 -0.012 ----- RESID 20 (S): -6.140 0.036 0.153 -1.280 0.308 -0.897 RESID 21 (D): -1.209 0.124 0.958 -0.186 -1.020 0.401 RESID 22 (T): -3.880 0.079 0.994 -1.425 0.314 -0.365 RESID 23 (I): -1.181 -0.244 1.399 0.312 -1.994 -0.467 RESID 24 (E): -0.171 -0.052 0.143 0.429 -1.293 1.887 RESID 25 (N): 2.509 -0.052 0.316 0.682 -0.072 0.330 RESID 26 (V): 1.275 -0.182 0.454 1.126 -0.563 -0.345 RESID 27 (K): -1.011 0.300 1.560 -0.092 1.589 0.177 RESID 28 (A): 1.887 0.077 1.342 0.176 -0.676 -0.444 RESID 29 (K): 0.192 0.112 1.285 0.443 0.897 0.347 RESID 30 (I): 0.176 -0.102 0.798 0.573 -0.660 0.099 RESID 31 (Q): 3.758 -0.054 0.792 0.675 -0.690 0.389 RESID 32 (D): 0.056 -0.037 -0.936 0.274 -0.314 -0.166 RESID 33 (K): -2.905 0.080 0.082 0.021 0.674 -0.404 RESID 34 (E): -0.385 0.086 1.216 -0.632 0.579 0.673 RESID 35 (G): 0.656 ----- -0.965 0.529 ----- 0.710 RESID 36 (I): -3.002 0.046 -0.948 -0.061 3.711 -1.554 RESID 37 (P): ----- -0.153 0.675 0.180 0.382 ----- RESID 38 (P): ----- -0.167 -0.502 0.750 0.990 ----- RESID 39 (D): -3.758 0.117 -0.709 -1.531 -0.926 -0.089 RESID 40 (Q): -0.102 0.314 -0.703 -1.242 0.792 0.188 RESID 41 (Q): -1.595 -0.480 0.836 0.063 1.957 0.134 RESID 42 (R): 0.386 -0.206 -0.211 1.340 -0.941 0.296 RESID 43 (L): -2.015 ----- 0.032 -1.433 2.184 -0.134 RESID 44 (I): -0.938 -0.323 1.391 -0.838 0.519 0.129 RESID 45 (F): -2.003 0.091 0.357 0.525 0.618 -0.188 RESID 46 (A): 4.002 0.076 -0.562 -0.098 -0.029 0.038 RESID 47 (G): -0.703 ----- -0.398 0.265 ----- -0.387 RESID 48 (K): 1.437 -0.066 -0.356 0.219 -0.772 0.201 RESID 49 (Q): 0.021 0.085 0.213 -0.637 -0.412 0.101 RESID 50 (L): -3.675 0.028 1.175 -0.032 -1.000 -0.204 RESID 51 (E): -0.492 -0.048 -0.710 0.849 -0.182 -0.438 RESID 52 (D): -1.757 -0.161 -0.618 -0.262 -0.058 -0.708 RESID 53 (G): 0.679 ----- 0.589 0.314 ----- 0.998 RESID 54 (R): -1.289 -0.022 0.328 0.130 -0.706 -0.179 RESID 55 (T): -2.013 0.099 0.674 0.172 0.307 0.135 RESID 56 (L): -3.085 -0.051 2.001 0.498 -1.302 -0.339 RESID 57 (S): -1.552 0.348 1.382 -0.743 -0.321 0.615 RESID 58 (D): 2.961 -0.008 -0.260 0.413 -0.551 0.320 RESID 59 (Y): 0.528 -0.026 -0.216 1.072 1.707 -0.237 RESID 60 (N): 0.314 -0.056 -0.162 -0.010 -0.617 0.414 RESID 61 (I): -1.232 -0.369 -1.043 1.164 0.117 -0.517 RESID 62 (Q): 0.645 -0.106 0.738 -0.173 -0.210 -0.773 RESID 63 (K): 0.098 -0.033 -0.981 0.863 0.680 -0.022 RESID 64 (E): -5.071 -0.310 -0.463 0.161 -2.210 0.589 RESID 65 (S): 0.942 -0.049 -1.133 3.392 0.542 -0.020 RESID 66 (T): -1.735 0.044 0.067 0.652 -0.241 0.451 RESID 67 (L): -0.481 0.109 0.767 0.188 -1.167 0.660 RESID 68 (H): -3.057 0.035 -0.837 1.688 -1.579 0.223 RESID 69 (L): -6.198 0.423 0.120 -0.591 1.215 0.305 RESID 70 (V): 5.316 -0.108 -0.327 0.433 0.535 0.301 RESID 71 (L): 1.169 0.142 0.522 0.605 -0.202 -0.223 RESID 72 (R): -1.140 -0.095 -0.820 -0.158 0.291 0.310 DATA CS_STAT_INFO N RMS: 2.267 ppm Count: 68 Average Difference: 0.809 +/- 2.134 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 74 Average Difference: -0.034 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.827 ppm Count: 71 Average Difference: -0.103 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 0.815 ppm Count: 71 Average Difference: -0.099 +/- 0.814 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 67 Average Difference: -0.139 +/- 1.069 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 68 Average Difference: -0.070 +/- 0.507 ppm ############################################################################ For conformer 117: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 123.025 0.195 RESID 2 (Q): HA 5.249 5.249 5.057 0.192 RESID 2 (Q): C 175.920 175.920 175.247 0.673 RESID 2 (Q): CA 55.080 55.080 55.574 -0.494 RESID 2 (Q): CB 30.760 30.760 29.838 0.922 RESID 2 (Q): H 8.900 8.900 8.485 0.415 RESID 3 (I): N 115.340 115.340 119.555 -4.215 RESID 3 (I): HA 4.213 4.213 4.249 -0.036 RESID 3 (I): C 172.450 172.450 173.398 -0.948 RESID 3 (I): CA 59.570 59.570 59.592 -0.022 RESID 3 (I): CB 42.210 42.210 41.504 0.706 RESID 3 (I): H 8.320 8.320 8.703 -0.383 RESID 4 (F): N 118.110 118.110 120.188 -2.078 RESID 4 (F): HA 5.630 5.630 5.259 0.371 RESID 4 (F): C 175.320 175.320 175.253 0.067 RESID 4 (F): CA 55.210 55.210 55.903 -0.693 RESID 4 (F): CB 41.480 41.480 41.940 -0.460 RESID 4 (F): H 8.610 8.610 8.387 0.223 RESID 5 (V): N 121.000 121.000 122.155 -1.155 RESID 5 (V): HA 4.725 4.725 4.680 0.045 RESID 5 (V): C 174.870 174.870 174.424 0.446 RESID 5 (V): CA 60.620 60.620 61.261 -0.642 RESID 5 (V): CB 34.230 34.230 35.103 -0.873 RESID 5 (V): H 9.300 9.300 8.777 0.523 RESID 6 (K): N 127.520 127.520 129.373 -1.853 RESID 6 (K): HA 5.367 5.367 4.682 0.685 RESID 6 (K): C 177.140 177.140 176.245 0.895 RESID 6 (K): CA 54.520 54.520 54.395 0.125 RESID 6 (K): CB 35.050 35.050 33.730 1.320 RESID 6 (K): H 8.820 8.820 8.936 -0.116 RESID 7 (T): N 115.400 115.400 117.957 -2.557 RESID 7 (T): HA 4.970 4.970 4.539 0.431 RESID 7 (T): C 176.910 176.910 175.819 1.091 RESID 7 (T): CA 60.470 60.470 60.503 -0.033 RESID 7 (T): CB 70.630 70.630 70.344 0.286 RESID 7 (T): H 8.730 8.730 8.137 0.593 RESID 8 (L): N 121.330 121.330 119.167 2.163 RESID 8 (L): HA 4.310 4.310 4.182 0.128 RESID 8 (L): C 178.800 178.800 178.171 0.629 RESID 8 (L): CA 57.580 57.580 56.700 0.880 RESID 8 (L): CB 41.970 41.970 42.269 -0.299 RESID 8 (L): H 9.100 9.100 8.853 0.247 RESID 9 (T): N 105.590 105.590 108.253 -2.663 RESID 9 (T): HA 4.428 4.428 4.353 0.075 RESID 9 (T): C 175.520 175.520 175.645 -0.125 RESID 9 (T): CA 61.400 61.400 61.761 -0.361 RESID 9 (T): CB 69.140 69.140 69.265 -0.125 RESID 9 (T): H 7.630 7.630 7.500 0.130 RESID 10 (G): N 108.890 108.890 111.376 -2.486 RESID 10 (G): C 174.070 174.070 174.316 -0.246 RESID 10 (G): CA 45.460 45.460 45.525 -0.065 RESID 10 (G): H 7.810 7.810 8.039 -0.229 RESID 11 (K): N 121.600 121.600 122.711 -1.111 RESID 11 (K): HA 4.361 4.361 4.206 0.155 RESID 11 (K): C 175.940 175.940 175.207 0.733 RESID 11 (K): CA 56.280 56.280 56.906 -0.626 RESID 11 (K): CB 33.200 33.200 32.623 0.577 RESID 11 (K): H 7.280 7.280 7.930 -0.650 RESID 12 (T): N 120.440 120.440 120.001 0.439 RESID 12 (T): HA 5.046 5.046 5.242 -0.196 RESID 12 (T): C 174.320 174.320 174.745 -0.425 RESID 12 (T): CA 62.390 62.390 61.503 0.887 RESID 12 (T): CB 69.910 69.910 69.675 0.235 RESID 12 (T): H 8.650 8.650 8.443 0.207 RESID 13 (I): N 127.110 127.110 124.272 2.838 RESID 13 (I): HA 4.544 4.544 4.909 -0.365 RESID 13 (I): C 175.220 175.220 174.981 0.239 RESID 13 (I): CA 59.980 59.980 59.482 0.498 RESID 13 (I): CB 40.950 40.950 39.309 1.641 RESID 13 (I): H 9.450 9.450 8.724 0.726 RESID 14 (T): N 121.520 121.520 113.266 8.254 RESID 14 (T): HA 4.964 4.964 5.216 -0.252 RESID 14 (T): C 173.790 173.790 173.412 0.378 RESID 14 (T): CA 61.940 61.940 60.159 1.781 RESID 14 (T): CB 69.650 69.650 71.542 -1.892 RESID 14 (T): H 8.710 8.710 8.302 0.408 RESID 15 (L): N 124.800 124.800 122.435 2.365 RESID 15 (L): HA 4.780 4.780 4.639 0.141 RESID 15 (L): C 174.670 174.670 175.547 -0.877 RESID 15 (L): CA 52.830 52.830 54.215 -1.385 RESID 15 (L): CB 47.070 47.070 46.284 0.786 RESID 15 (L): H 8.710 8.710 8.588 0.122 RESID 16 (E): N 122.160 122.160 124.734 -2.574 RESID 16 (E): HA 4.917 4.917 4.732 0.185 RESID 16 (E): C 175.860 175.860 176.334 -0.474 RESID 16 (E): CA 54.820 54.820 55.303 -0.483 RESID 16 (E): CB 29.450 29.450 29.698 -0.248 RESID 16 (E): H 8.140 8.140 8.710 -0.570 RESID 17 (V): N 117.210 117.210 120.634 -3.424 RESID 17 (V): HA 4.714 4.714 4.395 0.319 RESID 17 (V): C 174.160 174.160 174.790 -0.630 RESID 17 (V): CA 58.430 58.430 58.885 -0.455 RESID 17 (V): CB 36.400 36.400 33.807 2.593 RESID 17 (V): H 8.900 8.900 8.650 0.250 RESID 18 (E): N 118.990 118.990 119.926 -0.936 RESID 18 (E): HA 5.079 5.079 4.832 0.247 RESID 18 (E): C 176.160 176.160 176.023 0.137 RESID 18 (E): CA 52.720 52.720 53.197 -0.477 RESID 18 (E): CB 30.310 30.310 30.852 -0.543 RESID 18 (E): H 8.640 8.640 8.522 0.118 RESID 19 (P): HA 4.141 4.141 4.296 -0.155 RESID 19 (P): C 175.310 175.310 177.137 -1.827 RESID 19 (P): CA 65.470 65.470 65.242 0.228 RESID 19 (P): CB 31.950 31.950 32.063 -0.113 RESID 20 (S): N 103.400 103.400 111.570 -8.170 RESID 20 (S): HA 4.370 4.370 4.373 -0.003 RESID 20 (S): C 174.660 174.660 173.924 0.736 RESID 20 (S): CA 57.400 57.400 59.043 -1.643 RESID 20 (S): CB 63.370 63.370 62.315 1.055 RESID 20 (S): H 7.040 7.040 7.982 -0.942 RESID 21 (D): N 123.480 123.480 123.678 -0.198 RESID 21 (D): HA 4.695 4.695 4.521 0.174 RESID 21 (D): C 176.360 176.360 175.371 0.989 RESID 21 (D): CA 55.700 55.700 55.143 0.557 RESID 21 (D): CB 40.800 40.800 41.488 -0.688 RESID 21 (D): H 8.030 8.030 7.558 0.472 RESID 22 (T): N 108.800 108.800 118.179 -9.379 RESID 22 (T): HA 4.920 4.920 4.630 0.290 RESID 22 (T): C 176.750 176.750 175.754 0.996 RESID 22 (T): CA 59.690 59.690 61.968 -2.278 RESID 22 (T): CB 71.200 71.200 69.370 1.830 RESID 22 (T): H 7.900 7.900 8.289 -0.389 RESID 23 (I): N 121.190 121.190 122.675 -1.485 RESID 23 (I): HA 3.657 3.657 3.756 -0.099 RESID 23 (I): C 179.040 179.040 177.881 1.159 RESID 23 (I): CA 62.260 62.260 62.530 -0.270 RESID 23 (I): CB 34.350 34.350 36.460 -2.110 RESID 23 (I): H 8.560 8.560 8.889 -0.329 RESID 24 (E): N 120.830 120.830 119.910 0.920 RESID 24 (E): HA 3.917 3.917 3.929 -0.012 RESID 24 (E): C 178.640 178.640 178.284 0.356 RESID 24 (E): CA 60.220 60.220 59.246 0.974 RESID 24 (E): CB 28.280 28.280 29.118 -0.838 RESID 24 (E): H 9.760 9.760 8.039 1.721 RESID 25 (N): N 120.570 120.570 117.365 3.205 RESID 25 (N): HA 4.525 4.525 4.499 0.026 RESID 25 (N): C 178.380 178.380 178.019 0.361 RESID 25 (N): CA 56.060 56.060 56.036 0.024 RESID 25 (N): CB 38.450 38.450 37.861 0.589 RESID 25 (N): H 7.920 7.920 8.256 -0.336 RESID 26 (V): N 121.710 121.710 121.668 0.042 RESID 26 (V): HA 3.397 3.397 3.583 -0.186 RESID 26 (V): C 177.950 177.950 177.748 0.202 RESID 26 (V): CA 67.660 67.660 66.866 0.794 RESID 26 (V): CB 30.840 30.840 31.372 -0.531 RESID 26 (V): H 8.070 8.070 7.974 0.096 RESID 27 (K): N 118.860 118.860 118.945 -0.085 RESID 27 (K): HA 4.580 4.580 4.320 0.260 RESID 27 (K): C 180.550 180.550 178.665 1.885 RESID 27 (K): CA 59.250 59.250 59.247 0.003 RESID 27 (K): CB 33.730 33.730 32.307 1.423 RESID 27 (K): H 8.560 8.560 7.637 0.923 RESID 28 (A): N 123.440 123.440 120.400 3.040 RESID 28 (A): HA 4.160 4.160 4.215 -0.055 RESID 28 (A): C 180.300 180.300 178.729 1.571 RESID 28 (A): CA 55.370 55.370 54.227 1.143 RESID 28 (A): CB 17.710 17.710 18.453 -0.744 RESID 28 (A): H 8.060 8.060 7.707 0.353 RESID 29 (K): N 119.940 119.940 120.694 -0.754 RESID 29 (K): HA 4.207 4.207 4.009 0.198 RESID 29 (K): C 180.320 180.320 179.191 1.129 RESID 29 (K): CA 59.650 59.650 59.310 0.340 RESID 29 (K): CB 33.290 33.290 32.236 1.054 RESID 29 (K): H 7.850 7.850 7.537 0.313 RESID 30 (I): N 121.080 121.080 120.063 1.017 RESID 30 (I): HA 3.507 3.507 3.525 -0.018 RESID 30 (I): C 178.310 178.310 177.447 0.863 RESID 30 (I): CA 66.150 66.150 65.052 1.097 RESID 30 (I): CB 36.800 36.800 37.429 -0.629 RESID 30 (I): H 8.280 8.280 8.152 0.128 RESID 31 (Q): N 123.490 123.490 119.085 4.405 RESID 31 (Q): HA 3.829 3.829 3.892 -0.063 RESID 31 (Q): C 178.890 178.890 178.007 0.883 RESID 31 (Q): CA 60.000 60.000 59.528 0.472 RESID 31 (Q): CB 27.720 27.720 28.377 -0.657 RESID 31 (Q): H 8.580 8.580 7.854 0.726 RESID 32 (D): N 119.360 119.360 118.588 0.772 RESID 32 (D): HA 4.354 4.354 4.543 -0.189 RESID 32 (D): C 177.250 177.250 177.319 -0.069 RESID 32 (D): CA 57.190 57.190 56.071 1.119 RESID 32 (D): CB 40.580 40.580 40.306 0.275 RESID 32 (D): H 8.010 8.010 7.824 0.186 RESID 33 (K): N 115.130 115.130 119.215 -4.085 RESID 33 (K): HA 4.337 4.337 4.334 0.003 RESID 33 (K): C 177.870 177.870 178.307 -0.437 RESID 33 (K): CA 58.050 58.050 57.976 0.074 RESID 33 (K): CB 34.170 34.170 33.727 0.443 RESID 33 (K): H 7.430 7.430 7.565 -0.135 RESID 34 (E): N 113.870 113.870 116.822 -2.952 RESID 34 (E): HA 4.625 4.625 4.388 0.237 RESID 34 (E): C 177.840 177.840 177.664 0.176 RESID 34 (E): CA 55.170 55.170 56.602 -1.431 RESID 34 (E): CB 32.660 32.660 30.662 1.998 RESID 34 (E): H 8.740 8.740 7.942 0.798 RESID 35 (G): N 108.650 108.650 109.321 -0.671 RESID 35 (G): C 173.960 173.960 174.266 -0.306 RESID 35 (G): CA 46.080 46.080 45.961 0.119 RESID 35 (G): H 8.530 8.530 8.330 0.200 RESID 36 (I): N 119.880 119.880 122.265 -2.385 RESID 36 (I): HA 4.445 4.445 4.311 0.134 RESID 36 (I): C 173.590 173.590 174.371 -0.781 RESID 36 (I): CA 57.750 57.750 57.988 -0.238 RESID 36 (I): CB 40.580 40.580 38.569 2.011 RESID 36 (I): H 6.150 6.150 7.659 -1.509 RESID 37 (P): HA 4.634 4.634 4.835 -0.201 RESID 37 (P): C 176.940 176.940 176.354 0.586 RESID 37 (P): CA 61.660 61.660 61.034 0.626 RESID 37 (P): CB 31.850 31.850 31.605 0.245 RESID 38 (P): HA 4.117 4.117 4.278 -0.161 RESID 38 (P): C 178.320 178.320 177.109 1.211 RESID 38 (P): CA 66.260 66.260 65.347 0.914 RESID 38 (P): CB 32.890 32.890 32.031 0.859 RESID 39 (D): N 113.380 113.380 115.990 -2.610 RESID 39 (D): HA 4.430 4.430 4.388 0.042 RESID 39 (D): C 177.090 177.090 177.282 -0.192 RESID 39 (D): CA 55.640 55.640 55.995 -0.354 RESID 39 (D): CB 39.540 39.540 40.565 -1.025 RESID 39 (D): H 8.550 8.550 8.228 0.322 RESID 40 (Q): N 116.780 116.780 116.450 0.330 RESID 40 (Q): HA 4.464 4.464 4.301 0.163 RESID 40 (Q): C 175.380 175.380 175.835 -0.455 RESID 40 (Q): CA 55.640 55.640 56.748 -1.108 RESID 40 (Q): CB 30.140 30.140 29.834 0.306 RESID 40 (Q): H 7.820 7.820 7.869 -0.049 RESID 41 (Q): N 117.720 117.720 119.900 -2.180 RESID 41 (Q): HA 4.244 4.244 4.365 -0.121 RESID 41 (Q): C 176.300 176.300 175.583 0.717 RESID 41 (Q): CA 56.470 56.470 56.135 0.335 RESID 41 (Q): CB 31.650 31.650 29.165 2.485 RESID 41 (Q): H 7.480 7.480 7.223 0.257 RESID 42 (R): N 122.680 122.680 126.749 -4.069 RESID 42 (R): HA 4.500 4.500 4.632 -0.132 RESID 42 (R): C 174.050 174.050 174.573 -0.523 RESID 42 (R): CA 55.050 55.050 54.902 0.148 RESID 42 (R): CB 31.750 31.750 32.868 -1.118 RESID 42 (R): H 8.530 8.530 8.084 0.446 RESID 43 (L): N 124.040 124.040 123.048 0.992 RESID 43 (L): C 175.290 175.290 175.160 0.130 RESID 43 (L): CA 52.980 52.980 53.534 -0.554 RESID 43 (L): CB 45.790 45.790 45.706 0.084 RESID 43 (L): H 8.820 8.820 8.621 0.199 RESID 44 (I): N 121.920 121.920 120.808 1.112 RESID 44 (I): HA 4.992 4.992 5.149 -0.157 RESID 44 (I): C 176.060 176.060 174.918 1.142 RESID 44 (I): CA 58.980 58.980 59.057 -0.077 RESID 44 (I): CB 41.420 41.420 40.407 1.013 RESID 44 (I): H 9.030 9.030 8.185 0.845 RESID 45 (F): N 125.390 125.390 127.102 -1.712 RESID 45 (F): HA 5.045 5.045 4.913 0.132 RESID 45 (F): C 174.470 174.470 174.308 0.162 RESID 45 (F): CA 57.020 57.020 57.077 -0.057 RESID 45 (F): CB 43.760 43.760 43.361 0.399 RESID 45 (F): H 8.830 8.830 9.064 -0.234 RESID 46 (A): N 132.200 132.200 127.602 4.598 RESID 46 (A): HA 3.690 3.690 3.729 -0.039 RESID 46 (A): C 177.290 177.290 178.448 -1.158 RESID 46 (A): CA 52.540 52.540 52.791 -0.251 RESID 46 (A): CB 16.570 16.570 17.203 -0.633 RESID 46 (A): H 8.810 8.810 8.524 0.286 RESID 47 (G): N 102.340 102.340 102.967 -0.627 RESID 47 (G): C 173.810 173.810 174.383 -0.573 RESID 47 (G): CA 45.350 45.350 45.333 0.017 RESID 47 (G): H 8.130 8.130 8.605 -0.475 RESID 48 (K): N 121.570 121.570 120.434 1.136 RESID 48 (K): HA 4.622 4.622 4.676 -0.054 RESID 48 (K): C 174.700 174.700 175.321 -0.621 RESID 48 (K): CA 54.550 54.550 54.874 -0.324 RESID 48 (K): CB 34.530 34.530 35.084 -0.554 RESID 48 (K): H 7.980 7.980 7.939 0.041 RESID 49 (Q): N 122.410 122.410 122.441 -0.031 RESID 49 (Q): HA 4.560 4.560 4.665 -0.105 RESID 49 (Q): C 175.670 175.670 175.890 -0.220 RESID 49 (Q): CA 55.740 55.740 55.777 -0.037 RESID 49 (Q): CB 29.000 29.000 29.892 -0.892 RESID 49 (Q): H 8.600 8.600 8.761 -0.161 RESID 50 (L): N 125.520 125.520 126.415 -0.895 RESID 50 (L): HA 4.090 4.090 3.545 0.545 RESID 50 (L): C 176.660 176.660 175.970 0.690 RESID 50 (L): CA 54.240 54.240 55.909 -1.669 RESID 50 (L): CB 41.570 41.570 42.357 -0.787 RESID 50 (L): H 8.530 8.530 8.153 0.377 RESID 51 (E): N 122.940 122.940 120.781 2.159 RESID 51 (E): HA 4.488 4.488 4.481 0.007 RESID 51 (E): C 175.870 175.870 176.528 -0.658 RESID 51 (E): CA 55.960 55.960 54.842 1.118 RESID 51 (E): CB 31.570 31.570 32.150 -0.580 RESID 51 (E): H 8.400 8.400 8.350 0.050 RESID 52 (D): N 120.030 120.030 126.051 -6.021 RESID 52 (D): HA 4.359 4.359 4.387 -0.028 RESID 52 (D): C 177.330 177.330 176.910 0.420 RESID 52 (D): CA 56.960 56.960 57.075 -0.115 RESID 52 (D): CB 40.850 40.850 40.986 -0.136 RESID 52 (D): H 8.160 8.160 8.922 -0.762 RESID 53 (G): N 106.660 106.660 105.359 1.301 RESID 53 (G): C 174.870 174.870 174.050 0.820 RESID 53 (G): CA 45.170 45.170 44.430 0.740 RESID 53 (G): H 9.390 9.390 8.314 1.076 RESID 54 (R): N 119.050 119.050 120.905 -1.855 RESID 54 (R): HA 4.695 4.695 4.585 0.110 RESID 54 (R): C 175.350 175.350 175.436 -0.086 RESID 54 (R): CA 54.390 54.390 55.192 -0.802 RESID 54 (R): CB 32.650 32.650 32.002 0.648 RESID 54 (R): H 7.460 7.460 7.990 -0.530 RESID 55 (T): N 108.400 108.400 110.898 -2.498 RESID 55 (T): HA 5.240 5.240 5.013 0.227 RESID 55 (T): C 176.560 176.560 176.110 0.450 RESID 55 (T): CA 59.690 59.690 59.803 -0.113 RESID 55 (T): CB 72.260 72.260 71.418 0.842 RESID 55 (T): H 8.730 8.730 8.844 -0.114 RESID 56 (L): N 117.920 117.920 120.896 -2.976 RESID 56 (L): HA 4.060 4.060 3.922 0.138 RESID 56 (L): C 180.810 180.810 178.501 2.309 RESID 56 (L): CA 58.710 58.710 57.980 0.730 RESID 56 (L): CB 40.370 40.370 41.291 -0.921 RESID 56 (L): H 8.140 8.140 8.403 -0.263 RESID 57 (S): N 113.330 113.330 115.983 -2.653 RESID 57 (S): HA 4.370 4.370 4.110 0.260 RESID 57 (S): C 178.310 178.310 176.728 1.582 RESID 57 (S): CA 61.080 61.080 61.789 -0.709 RESID 57 (S): CB 62.530 62.530 62.282 0.248 RESID 57 (S): H 8.470 8.470 8.167 0.303 RESID 58 (D): N 124.190 124.190 121.693 2.497 RESID 58 (D): HA 4.296 4.296 4.397 -0.101 RESID 58 (D): C 177.400 177.400 176.958 0.442 RESID 58 (D): CA 57.180 57.180 57.003 0.177 RESID 58 (D): CB 40.100 40.100 40.763 -0.663 RESID 58 (D): H 7.930 7.930 8.014 -0.084 RESID 59 (Y): N 115.510 115.510 115.010 0.500 RESID 59 (Y): HA 4.670 4.670 4.586 0.084 RESID 59 (Y): C 174.700 174.700 175.769 -1.069 RESID 59 (Y): CA 58.250 58.250 58.090 0.160 RESID 59 (Y): CB 40.070 40.070 38.517 1.552 RESID 59 (Y): H 7.250 7.250 7.463 -0.213 RESID 60 (N): N 115.900 115.900 117.226 -1.326 RESID 60 (N): HA 4.355 4.355 4.348 0.007 RESID 60 (N): C 174.340 174.340 174.443 -0.103 RESID 60 (N): CA 54.120 54.120 54.266 -0.146 RESID 60 (N): CB 37.410 37.410 37.300 0.110 RESID 60 (N): H 8.150 8.150 7.925 0.225 RESID 61 (I): N 118.600 118.600 119.938 -1.338 RESID 61 (I): HA 3.393 3.393 3.480 -0.087 RESID 61 (I): C 174.610 174.610 175.103 -0.493 RESID 61 (I): CA 62.420 62.420 62.296 0.124 RESID 61 (I): CB 36.740 36.740 37.144 -0.404 RESID 61 (I): H 7.250 7.250 7.947 -0.697 RESID 62 (Q): N 124.740 124.740 126.137 -1.397 RESID 62 (Q): HA 4.506 4.506 4.632 -0.126 RESID 62 (Q): C 175.970 175.970 175.587 0.383 RESID 62 (Q): CA 53.660 53.660 53.487 0.173 RESID 62 (Q): CB 31.650 31.650 32.274 -0.624 RESID 62 (Q): H 7.610 7.610 7.910 -0.300 RESID 63 (K): N 120.300 120.300 121.408 -1.108 RESID 63 (K): HA 4.001 4.001 3.936 0.065 RESID 63 (K): C 175.810 175.810 177.021 -1.211 RESID 63 (K): CA 57.790 57.790 57.532 0.258 RESID 63 (K): CB 32.650 32.650 31.659 0.991 RESID 63 (K): H 8.490 8.490 8.707 -0.217 RESID 64 (E): N 113.950 113.950 119.898 -5.948 RESID 64 (E): HA 3.465 3.465 3.608 -0.143 RESID 64 (E): C 175.250 175.250 175.949 -0.699 RESID 64 (E): CA 57.890 57.890 57.610 0.280 RESID 64 (E): CB 25.900 25.900 27.989 -2.089 RESID 64 (E): H 9.280 9.280 8.951 0.329 RESID 65 (S): N 114.730 114.730 114.661 0.069 RESID 65 (S): HA 4.640 4.640 4.538 0.102 RESID 65 (S): C 172.160 172.160 174.213 -2.053 RESID 65 (S): CA 60.890 60.890 60.283 0.607 RESID 65 (S): CB 64.910 64.910 64.079 0.831 RESID 65 (S): H 7.670 7.670 7.563 0.107 RESID 66 (T): N 117.110 117.110 117.046 0.064 RESID 66 (T): HA 5.270 5.270 4.836 0.434 RESID 66 (T): C 173.950 173.950 173.924 0.026 RESID 66 (T): CA 62.340 62.340 62.305 0.035 RESID 66 (T): CB 70.080 70.080 70.258 -0.178 RESID 66 (T): H 8.730 8.730 8.574 0.156 RESID 67 (L): N 127.110 127.110 128.569 -1.459 RESID 67 (L): HA 5.060 5.060 5.002 0.058 RESID 67 (L): C 175.770 175.770 175.792 -0.022 RESID 67 (L): CA 53.900 53.900 53.551 0.349 RESID 67 (L): CB 44.260 44.260 44.513 -0.253 RESID 67 (L): H 9.410 9.410 8.859 0.551 RESID 68 (H): N 118.380 118.380 124.163 -5.783 RESID 68 (H): HA 5.240 5.240 4.668 0.572 RESID 68 (H): C 173.150 173.150 174.316 -1.166 RESID 68 (H): CA 55.000 55.000 55.073 -0.073 RESID 68 (H): CB 30.530 30.530 29.785 0.745 RESID 68 (H): H 9.230 9.230 8.385 0.845 RESID 69 (L): N 124.460 124.460 131.145 -6.685 RESID 69 (L): HA 5.190 5.190 4.546 0.644 RESID 69 (L): C 175.270 175.270 174.767 0.503 RESID 69 (L): CA 53.890 53.890 54.743 -0.853 RESID 69 (L): CB 44.380 44.380 42.770 1.610 RESID 69 (L): H 8.340 8.340 7.850 0.490 RESID 70 (V): N 126.940 126.940 121.845 5.095 RESID 70 (V): HA 4.350 4.350 4.498 -0.148 RESID 70 (V): C 174.000 174.000 174.379 -0.379 RESID 70 (V): CA 60.800 60.800 59.171 1.629 RESID 70 (V): CB 34.910 34.910 35.099 -0.189 RESID 70 (V): H 9.200 9.200 7.993 1.207 RESID 71 (L): N 123.130 123.130 119.976 3.154 RESID 71 (L): HA 5.060 5.060 4.600 0.460 RESID 71 (L): C 177.830 177.830 177.225 0.605 RESID 71 (L): CA 53.940 53.940 53.763 0.177 RESID 71 (L): CB 42.850 42.850 42.243 0.607 RESID 71 (L): H 8.120 8.120 8.204 -0.084 RESID 72 (R): N 123.490 123.490 122.813 0.677 RESID 72 (R): HA 4.301 4.301 4.256 0.045 RESID 72 (R): C 175.350 175.350 175.083 0.267 RESID 72 (R): CA 55.610 55.610 56.570 -0.960 RESID 72 (R): CB 31.350 31.350 31.277 0.073 RESID 72 (R): H 8.580 8.580 8.532 0.048 N HA C CA CB H RESID 3 (I): -4.215 -0.036 -0.948 -0.022 0.706 -0.383 RESID 4 (F): -2.078 0.371 0.067 -0.693 -0.460 0.223 RESID 5 (V): -1.155 0.045 0.446 -0.642 -0.873 0.523 RESID 6 (K): -1.853 0.685 0.895 0.125 1.320 -0.116 RESID 7 (T): -2.557 0.431 1.091 -0.033 0.286 0.593 RESID 8 (L): 2.163 0.128 0.629 0.880 -0.299 0.247 RESID 9 (T): -2.663 0.075 -0.125 -0.361 -0.125 0.130 RESID 10 (G): -2.486 ----- -0.246 -0.065 ----- -0.229 RESID 11 (K): -1.111 0.155 0.733 -0.626 0.577 -0.650 RESID 12 (T): 0.439 -0.196 -0.425 0.887 0.235 0.207 RESID 13 (I): 2.838 -0.365 0.239 0.498 1.641 0.726 RESID 14 (T): 8.254 -0.252 0.378 1.781 -1.892 0.408 RESID 15 (L): 2.365 0.141 -0.877 -1.385 0.786 0.122 RESID 16 (E): -2.574 0.185 -0.474 -0.483 -0.248 -0.570 RESID 17 (V): -3.424 0.319 -0.630 -0.455 2.593 0.250 RESID 18 (E): -0.936 0.247 0.137 -0.477 -0.543 0.118 RESID 19 (P): ----- -0.155 -1.827 0.228 -0.113 ----- RESID 20 (S): -8.170 -0.003 0.736 -1.643 1.055 -0.942 RESID 21 (D): -0.198 0.174 0.989 0.557 -0.688 0.472 RESID 22 (T): -9.379 0.290 0.996 -2.278 1.830 -0.389 RESID 23 (I): -1.485 -0.099 1.159 -0.270 -2.110 -0.329 RESID 24 (E): 0.920 -0.012 0.356 0.974 -0.838 1.721 RESID 25 (N): 3.205 0.026 0.361 0.024 0.589 -0.336 RESID 26 (V): 0.042 -0.186 0.202 0.794 -0.531 0.096 RESID 27 (K): -0.085 0.260 1.885 0.003 1.423 0.923 RESID 28 (A): 3.040 -0.055 1.571 1.143 -0.744 0.353 RESID 29 (K): -0.754 0.198 1.129 0.340 1.054 0.313 RESID 30 (I): 1.017 -0.018 0.863 1.097 -0.629 0.128 RESID 31 (Q): 4.405 -0.063 0.883 0.472 -0.657 0.726 RESID 32 (D): 0.772 -0.189 -0.069 1.119 0.275 0.186 RESID 33 (K): -4.085 0.003 -0.437 0.074 0.443 -0.135 RESID 34 (E): -2.952 0.237 0.176 -1.431 1.998 0.798 RESID 35 (G): -0.671 ----- -0.306 0.119 ----- 0.200 RESID 36 (I): -2.385 0.134 -0.781 -0.238 2.011 -1.509 RESID 37 (P): ----- -0.201 0.586 0.626 0.245 ----- RESID 38 (P): ----- -0.161 1.211 0.914 0.859 ----- RESID 39 (D): -2.610 0.042 -0.192 -0.354 -1.025 0.322 RESID 40 (Q): 0.330 0.163 -0.455 -1.108 0.306 -0.049 RESID 41 (Q): -2.180 -0.121 0.717 0.335 2.485 0.257 RESID 42 (R): -4.069 -0.132 -0.523 0.148 -1.118 0.446 RESID 43 (L): 0.992 ----- 0.130 -0.554 0.084 0.199 RESID 44 (I): 1.112 -0.157 1.142 -0.077 1.013 0.845 RESID 45 (F): -1.712 0.132 0.162 -0.057 0.399 -0.234 RESID 46 (A): 4.598 -0.039 -1.158 -0.251 -0.633 0.286 RESID 47 (G): -0.627 ----- -0.573 0.017 ----- -0.475 RESID 48 (K): 1.136 -0.054 -0.621 -0.324 -0.554 0.041 RESID 49 (Q): -0.031 -0.105 -0.220 -0.037 -0.892 -0.161 RESID 50 (L): -0.895 0.545 0.690 -1.669 -0.787 0.377 RESID 51 (E): 2.159 0.007 -0.658 1.118 -0.580 0.050 RESID 52 (D): -6.021 -0.028 0.420 -0.115 -0.136 -0.762 RESID 53 (G): 1.301 ----- 0.820 0.740 ----- 1.076 RESID 54 (R): -1.855 0.110 -0.086 -0.802 0.648 -0.530 RESID 55 (T): -2.498 0.227 0.450 -0.113 0.842 -0.114 RESID 56 (L): -2.976 0.138 2.309 0.730 -0.921 -0.263 RESID 57 (S): -2.653 0.260 1.582 -0.709 0.248 0.303 RESID 58 (D): 2.497 -0.101 0.442 0.177 -0.663 -0.084 RESID 59 (Y): 0.500 0.084 -1.069 0.160 1.552 -0.213 RESID 60 (N): -1.326 0.007 -0.103 -0.146 0.110 0.225 RESID 61 (I): -1.338 -0.087 -0.493 0.124 -0.404 -0.697 RESID 62 (Q): -1.397 -0.126 0.383 0.173 -0.624 -0.300 RESID 63 (K): -1.108 0.065 -1.211 0.258 0.991 -0.217 RESID 64 (E): -5.948 -0.143 -0.699 0.280 -2.089 0.329 RESID 65 (S): 0.069 0.102 -2.053 0.607 0.831 0.107 RESID 66 (T): 0.064 0.434 0.026 0.035 -0.178 0.156 RESID 67 (L): -1.459 0.058 -0.022 0.349 -0.253 0.551 RESID 68 (H): -5.783 0.572 -1.166 -0.073 0.745 0.845 RESID 69 (L): -6.685 0.644 0.503 -0.853 1.610 0.490 RESID 70 (V): 5.095 -0.148 -0.379 1.629 -0.189 1.207 RESID 71 (L): 3.154 0.460 0.605 0.177 0.607 -0.084 RESID 72 (R): 0.677 0.045 0.267 -0.960 0.073 0.048 DATA CS_STAT_INFO N RMS: 3.150 ppm Count: 68 Average Difference: 0.810 +/- 3.067 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 74 Average Difference: -0.104 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 71 Average Difference: -0.144 +/- 0.831 ppm DATA CS_STAT_INFO CA RMS: 0.750 ppm Count: 71 Average Difference: 0.001 +/- 0.756 ppm DATA CS_STAT_INFO CB RMS: 1.025 ppm Count: 67 Average Difference: -0.173 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 68 Average Difference: -0.122 +/- 0.522 ppm ############################################################################ For conformer 118: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 123.234 -0.014 RESID 2 (Q): HA 5.249 5.249 4.862 0.387 RESID 2 (Q): C 175.920 175.920 174.567 1.353 RESID 2 (Q): CA 55.080 55.080 55.879 -0.798 RESID 2 (Q): CB 30.760 30.760 30.394 0.366 RESID 2 (Q): H 8.900 8.900 8.557 0.343 RESID 3 (I): N 115.340 115.340 118.415 -3.075 RESID 3 (I): HA 4.213 4.213 4.128 0.085 RESID 3 (I): C 172.450 172.450 173.375 -0.925 RESID 3 (I): CA 59.570 59.570 59.299 0.271 RESID 3 (I): CB 42.210 42.210 41.460 0.750 RESID 3 (I): H 8.320 8.320 8.413 -0.093 RESID 4 (F): N 118.110 118.110 121.499 -3.389 RESID 4 (F): HA 5.630 5.630 5.445 0.185 RESID 4 (F): C 175.320 175.320 175.597 -0.277 RESID 4 (F): CA 55.210 55.210 55.074 0.136 RESID 4 (F): CB 41.480 41.480 40.758 0.722 RESID 4 (F): H 8.610 8.610 7.665 0.945 RESID 5 (V): N 121.000 121.000 122.092 -1.092 RESID 5 (V): HA 4.725 4.725 4.705 0.020 RESID 5 (V): C 174.870 174.870 174.469 0.401 RESID 5 (V): CA 60.620 60.620 61.291 -0.671 RESID 5 (V): CB 34.230 34.230 34.028 0.202 RESID 5 (V): H 9.300 9.300 8.696 0.604 RESID 6 (K): N 127.520 127.520 128.900 -1.380 RESID 6 (K): HA 5.367 5.367 5.426 -0.059 RESID 6 (K): C 177.140 177.140 175.975 1.165 RESID 6 (K): CA 54.520 54.520 54.012 0.508 RESID 6 (K): CB 35.050 35.050 36.483 -1.433 RESID 6 (K): H 8.820 8.820 9.007 -0.187 RESID 7 (T): N 115.400 115.400 116.393 -0.993 RESID 7 (T): HA 4.970 4.970 4.493 0.477 RESID 7 (T): C 176.910 176.910 176.490 0.420 RESID 7 (T): CA 60.470 60.470 60.546 -0.076 RESID 7 (T): CB 70.630 70.630 70.982 -0.352 RESID 7 (T): H 8.730 8.730 8.909 -0.179 RESID 8 (L): N 121.330 121.330 118.828 2.502 RESID 8 (L): HA 4.310 4.310 4.371 -0.061 RESID 8 (L): C 178.800 178.800 177.663 1.137 RESID 8 (L): CA 57.580 57.580 57.907 -0.327 RESID 8 (L): CB 41.970 41.970 41.395 0.575 RESID 8 (L): H 9.100 9.100 8.369 0.731 RESID 9 (T): N 105.590 105.590 108.910 -3.320 RESID 9 (T): HA 4.428 4.428 4.296 0.132 RESID 9 (T): C 175.520 175.520 175.446 0.074 RESID 9 (T): CA 61.400 61.400 62.118 -0.718 RESID 9 (T): CB 69.140 69.140 68.903 0.236 RESID 9 (T): H 7.630 7.630 8.045 -0.415 RESID 10 (G): N 108.890 108.890 111.127 -2.237 RESID 10 (G): C 174.070 174.070 173.889 0.181 RESID 10 (G): CA 45.460 45.460 45.100 0.360 RESID 10 (G): H 7.810 7.810 8.017 -0.207 RESID 11 (K): N 121.600 121.600 120.478 1.122 RESID 11 (K): HA 4.361 4.361 4.645 -0.284 RESID 11 (K): C 175.940 175.940 175.754 0.186 RESID 11 (K): CA 56.280 56.280 54.969 1.311 RESID 11 (K): CB 33.200 33.200 33.853 -0.653 RESID 11 (K): H 7.280 7.280 7.687 -0.407 RESID 12 (T): N 120.440 120.440 118.453 1.987 RESID 12 (T): HA 5.046 5.046 4.725 0.321 RESID 12 (T): C 174.320 174.320 174.153 0.167 RESID 12 (T): CA 62.390 62.390 61.986 0.404 RESID 12 (T): CB 69.910 69.910 69.776 0.134 RESID 12 (T): H 8.650 8.650 8.401 0.249 RESID 13 (I): N 127.110 127.110 126.599 0.511 RESID 13 (I): HA 4.544 4.544 4.544 -0.000 RESID 13 (I): C 175.220 175.220 174.672 0.548 RESID 13 (I): CA 59.980 59.980 60.309 -0.329 RESID 13 (I): CB 40.950 40.950 40.530 0.420 RESID 13 (I): H 9.450 9.450 8.920 0.530 RESID 14 (T): N 121.520 121.520 122.709 -1.189 RESID 14 (T): HA 4.964 4.964 5.037 -0.073 RESID 14 (T): C 173.790 173.790 173.987 -0.197 RESID 14 (T): CA 61.940 61.940 61.962 -0.022 RESID 14 (T): CB 69.650 69.650 69.679 -0.029 RESID 14 (T): H 8.710 8.710 8.395 0.315 RESID 15 (L): N 124.800 124.800 129.310 -4.510 RESID 15 (L): HA 4.780 4.780 4.691 0.089 RESID 15 (L): C 174.670 174.670 174.987 -0.317 RESID 15 (L): CA 52.830 52.830 54.004 -1.174 RESID 15 (L): CB 47.070 47.070 45.462 1.608 RESID 15 (L): H 8.710 8.710 8.604 0.106 RESID 16 (E): N 122.160 122.160 124.644 -2.484 RESID 16 (E): HA 4.917 4.917 4.424 0.493 RESID 16 (E): C 175.860 175.860 175.573 0.287 RESID 16 (E): CA 54.820 54.820 55.680 -0.860 RESID 16 (E): CB 29.450 29.450 29.508 -0.058 RESID 16 (E): H 8.140 8.140 8.565 -0.425 RESID 17 (V): N 117.210 117.210 118.765 -1.555 RESID 17 (V): HA 4.714 4.714 4.587 0.127 RESID 17 (V): C 174.160 174.160 174.700 -0.540 RESID 17 (V): CA 58.430 58.430 59.420 -0.990 RESID 17 (V): CB 36.400 36.400 35.115 1.285 RESID 17 (V): H 8.900 8.900 8.141 0.759 RESID 18 (E): N 118.990 118.990 120.045 -1.055 RESID 18 (E): HA 5.079 5.079 4.950 0.129 RESID 18 (E): C 176.160 176.160 175.338 0.822 RESID 18 (E): CA 52.720 52.720 53.049 -0.329 RESID 18 (E): CB 30.310 30.310 31.469 -1.159 RESID 18 (E): H 8.640 8.640 8.090 0.550 RESID 19 (P): HA 4.141 4.141 4.226 -0.085 RESID 19 (P): C 175.310 175.310 177.912 -2.602 RESID 19 (P): CA 65.470 65.470 65.886 -0.416 RESID 19 (P): CB 31.950 31.950 32.026 -0.076 RESID 20 (S): N 103.400 103.400 108.568 -5.168 RESID 20 (S): HA 4.370 4.370 4.322 0.048 RESID 20 (S): C 174.660 174.660 174.779 -0.119 RESID 20 (S): CA 57.400 57.400 58.558 -1.158 RESID 20 (S): CB 63.370 63.370 62.652 0.718 RESID 20 (S): H 7.040 7.040 7.928 -0.888 RESID 21 (D): N 123.480 123.480 124.950 -1.470 RESID 21 (D): HA 4.695 4.695 4.640 0.055 RESID 21 (D): C 176.360 176.360 175.620 0.740 RESID 21 (D): CA 55.700 55.700 55.900 -0.200 RESID 21 (D): CB 40.800 40.800 41.726 -0.926 RESID 21 (D): H 8.030 8.030 7.548 0.482 RESID 22 (T): N 108.800 108.800 114.124 -5.324 RESID 22 (T): HA 4.920 4.920 4.826 0.094 RESID 22 (T): C 176.750 176.750 175.899 0.851 RESID 22 (T): CA 59.690 59.690 61.091 -1.401 RESID 22 (T): CB 71.200 71.200 70.192 1.008 RESID 22 (T): H 7.900 7.900 8.216 -0.316 RESID 23 (I): N 121.190 121.190 122.475 -1.285 RESID 23 (I): HA 3.657 3.657 3.738 -0.081 RESID 23 (I): C 179.040 179.040 177.589 1.451 RESID 23 (I): CA 62.260 62.260 63.221 -0.961 RESID 23 (I): CB 34.350 34.350 36.597 -2.247 RESID 23 (I): H 8.560 8.560 9.131 -0.571 RESID 24 (E): N 120.830 120.830 120.376 0.454 RESID 24 (E): HA 3.917 3.917 3.909 0.008 RESID 24 (E): C 178.640 178.640 178.545 0.095 RESID 24 (E): CA 60.220 60.220 60.278 -0.058 RESID 24 (E): CB 28.280 28.280 29.380 -1.100 RESID 24 (E): H 9.760 9.760 7.806 1.954 RESID 25 (N): N 120.570 120.570 117.497 3.073 RESID 25 (N): HA 4.525 4.525 4.557 -0.032 RESID 25 (N): C 178.380 178.380 177.772 0.608 RESID 25 (N): CA 56.060 56.060 56.051 0.009 RESID 25 (N): CB 38.450 38.450 38.079 0.371 RESID 25 (N): H 7.920 7.920 8.234 -0.314 RESID 26 (V): N 121.710 121.710 120.629 1.081 RESID 26 (V): HA 3.397 3.397 3.633 -0.236 RESID 26 (V): C 177.950 177.950 178.171 -0.221 RESID 26 (V): CA 67.660 67.660 66.554 1.106 RESID 26 (V): CB 30.840 30.840 31.224 -0.384 RESID 26 (V): H 8.070 8.070 7.995 0.075 RESID 27 (K): N 118.860 118.860 119.442 -0.582 RESID 27 (K): HA 4.580 4.580 4.162 0.418 RESID 27 (K): C 180.550 180.550 179.055 1.495 RESID 27 (K): CA 59.250 59.250 59.538 -0.288 RESID 27 (K): CB 33.730 33.730 32.119 1.611 RESID 27 (K): H 8.560 8.560 8.132 0.428 RESID 28 (A): N 123.440 123.440 121.158 2.282 RESID 28 (A): HA 4.160 4.160 4.047 0.113 RESID 28 (A): C 180.300 180.300 178.845 1.455 RESID 28 (A): CA 55.370 55.370 55.235 0.135 RESID 28 (A): CB 17.710 17.710 18.277 -0.567 RESID 28 (A): H 8.060 8.060 8.459 -0.399 RESID 29 (K): N 119.940 119.940 119.276 0.664 RESID 29 (K): HA 4.207 4.207 4.015 0.192 RESID 29 (K): C 180.320 180.320 179.118 1.202 RESID 29 (K): CA 59.650 59.650 59.403 0.247 RESID 29 (K): CB 33.290 33.290 32.188 1.102 RESID 29 (K): H 7.850 7.850 7.428 0.422 RESID 30 (I): N 121.080 121.080 120.235 0.845 RESID 30 (I): HA 3.507 3.507 3.577 -0.070 RESID 30 (I): C 178.310 178.310 177.752 0.558 RESID 30 (I): CA 66.150 66.150 64.960 1.190 RESID 30 (I): CB 36.800 36.800 37.206 -0.406 RESID 30 (I): H 8.280 8.280 7.715 0.565 RESID 31 (Q): N 123.490 123.490 120.295 3.195 RESID 31 (Q): HA 3.829 3.829 3.977 -0.148 RESID 31 (Q): C 178.890 178.890 178.459 0.431 RESID 31 (Q): CA 60.000 60.000 59.207 0.793 RESID 31 (Q): CB 27.720 27.720 28.497 -0.777 RESID 31 (Q): H 8.580 8.580 8.384 0.196 RESID 32 (D): N 119.360 119.360 119.504 -0.144 RESID 32 (D): HA 4.354 4.354 4.456 -0.102 RESID 32 (D): C 177.250 177.250 178.147 -0.897 RESID 32 (D): CA 57.190 57.190 56.559 0.631 RESID 32 (D): CB 40.580 40.580 40.426 0.154 RESID 32 (D): H 8.010 8.010 8.019 -0.009 RESID 33 (K): N 115.130 115.130 118.618 -3.488 RESID 33 (K): HA 4.337 4.337 4.184 0.153 RESID 33 (K): C 177.870 177.870 177.591 0.279 RESID 33 (K): CA 58.050 58.050 57.651 0.399 RESID 33 (K): CB 34.170 34.170 33.055 1.115 RESID 33 (K): H 7.430 7.430 7.817 -0.387 RESID 34 (E): N 113.870 113.870 114.574 -0.704 RESID 34 (E): HA 4.625 4.625 4.453 0.172 RESID 34 (E): C 177.840 177.840 176.924 0.916 RESID 34 (E): CA 55.170 55.170 56.466 -1.296 RESID 34 (E): CB 32.660 32.660 32.671 -0.011 RESID 34 (E): H 8.740 8.740 7.747 0.993 RESID 35 (G): N 108.650 108.650 110.262 -1.612 RESID 35 (G): C 173.960 173.960 174.666 -0.706 RESID 35 (G): CA 46.080 46.080 45.642 0.439 RESID 35 (G): H 8.530 8.530 8.462 0.068 RESID 36 (I): N 119.880 119.880 118.578 1.302 RESID 36 (I): HA 4.445 4.445 4.181 0.264 RESID 36 (I): C 173.590 173.590 174.342 -0.752 RESID 36 (I): CA 57.750 57.750 58.798 -1.048 RESID 36 (I): CB 40.580 40.580 36.824 3.756 RESID 36 (I): H 6.150 6.150 7.648 -1.498 RESID 37 (P): HA 4.634 4.634 4.904 -0.270 RESID 37 (P): C 176.940 176.940 176.587 0.353 RESID 37 (P): CA 61.660 61.660 61.310 0.350 RESID 37 (P): CB 31.850 31.850 30.963 0.887 RESID 38 (P): HA 4.117 4.117 4.208 -0.091 RESID 38 (P): C 178.320 178.320 177.645 0.675 RESID 38 (P): CA 66.260 66.260 65.633 0.627 RESID 38 (P): CB 32.890 32.890 31.785 1.105 RESID 39 (D): N 113.380 113.380 114.302 -0.922 RESID 39 (D): HA 4.430 4.430 4.358 0.072 RESID 39 (D): C 177.090 177.090 177.143 -0.053 RESID 39 (D): CA 55.640 55.640 56.040 -0.400 RESID 39 (D): CB 39.540 39.540 39.855 -0.315 RESID 39 (D): H 8.550 8.550 8.745 -0.195 RESID 40 (Q): N 116.780 116.780 117.678 -0.898 RESID 40 (Q): HA 4.464 4.464 4.560 -0.096 RESID 40 (Q): C 175.380 175.380 176.445 -1.065 RESID 40 (Q): CA 55.640 55.640 56.804 -1.164 RESID 40 (Q): CB 30.140 30.140 30.482 -0.342 RESID 40 (Q): H 7.820 7.820 7.467 0.353 RESID 41 (Q): N 117.720 117.720 119.436 -1.716 RESID 41 (Q): HA 4.244 4.244 4.282 -0.038 RESID 41 (Q): C 176.300 176.300 175.472 0.828 RESID 41 (Q): CA 56.470 56.470 56.662 -0.192 RESID 41 (Q): CB 31.650 31.650 29.254 2.396 RESID 41 (Q): H 7.480 7.480 7.413 0.067 RESID 42 (R): N 122.680 122.680 125.113 -2.433 RESID 42 (R): HA 4.500 4.500 4.646 -0.146 RESID 42 (R): C 174.050 174.050 173.985 0.065 RESID 42 (R): CA 55.050 55.050 55.152 -0.102 RESID 42 (R): CB 31.750 31.750 32.944 -1.194 RESID 42 (R): H 8.530 8.530 8.070 0.460 RESID 43 (L): N 124.040 124.040 127.676 -3.636 RESID 43 (L): C 175.290 175.290 174.927 0.363 RESID 43 (L): CA 52.980 52.980 53.956 -0.976 RESID 43 (L): CB 45.790 45.790 44.667 1.123 RESID 43 (L): H 8.820 8.820 8.841 -0.021 RESID 44 (I): N 121.920 121.920 122.542 -0.622 RESID 44 (I): HA 4.992 4.992 4.890 0.102 RESID 44 (I): C 176.060 176.060 174.894 1.166 RESID 44 (I): CA 58.980 58.980 60.397 -1.417 RESID 44 (I): CB 41.420 41.420 41.335 0.085 RESID 44 (I): H 9.030 9.030 8.473 0.557 RESID 45 (F): N 125.390 125.390 128.822 -3.432 RESID 45 (F): HA 5.045 5.045 4.964 0.081 RESID 45 (F): C 174.470 174.470 175.497 -1.027 RESID 45 (F): CA 57.020 57.020 57.625 -0.605 RESID 45 (F): CB 43.760 43.760 41.877 1.883 RESID 45 (F): H 8.830 8.830 8.129 0.701 RESID 46 (A): N 132.200 132.200 122.295 9.905 RESID 46 (A): HA 3.690 3.690 4.250 -0.560 RESID 46 (A): C 177.290 177.290 177.592 -0.302 RESID 46 (A): CA 52.540 52.540 51.253 1.287 RESID 46 (A): CB 16.570 16.570 16.875 -0.305 RESID 46 (A): H 8.810 8.810 8.299 0.511 RESID 47 (G): N 102.340 102.340 107.384 -5.044 RESID 47 (G): C 173.810 173.810 173.916 -0.106 RESID 47 (G): CA 45.350 45.350 45.186 0.164 RESID 47 (G): H 8.130 8.130 8.294 -0.164 RESID 48 (K): N 121.570 121.570 121.621 -0.051 RESID 48 (K): HA 4.622 4.622 4.597 0.025 RESID 48 (K): C 174.700 174.700 175.405 -0.705 RESID 48 (K): CA 54.550 54.550 54.873 -0.323 RESID 48 (K): CB 34.530 34.530 34.047 0.483 RESID 48 (K): H 7.980 7.980 7.688 0.292 RESID 49 (Q): N 122.410 122.410 123.482 -1.072 RESID 49 (Q): HA 4.560 4.560 4.068 0.492 RESID 49 (Q): C 175.670 175.670 175.428 0.242 RESID 49 (Q): CA 55.740 55.740 57.031 -1.291 RESID 49 (Q): CB 29.000 29.000 28.718 0.282 RESID 49 (Q): H 8.600 8.600 8.547 0.053 RESID 50 (L): N 125.520 125.520 126.427 -0.907 RESID 50 (L): HA 4.090 4.090 4.241 -0.151 RESID 50 (L): C 176.660 176.660 176.554 0.106 RESID 50 (L): CA 54.240 54.240 54.694 -0.454 RESID 50 (L): CB 41.570 41.570 42.458 -0.888 RESID 50 (L): H 8.530 8.530 8.756 -0.226 RESID 51 (E): N 122.940 122.940 120.565 2.375 RESID 51 (E): HA 4.488 4.488 4.575 -0.087 RESID 51 (E): C 175.870 175.870 176.689 -0.819 RESID 51 (E): CA 55.960 55.960 55.541 0.419 RESID 51 (E): CB 31.570 31.570 31.592 -0.022 RESID 51 (E): H 8.400 8.400 8.220 0.180 RESID 52 (D): N 120.030 120.030 124.667 -4.637 RESID 52 (D): HA 4.359 4.359 4.515 -0.156 RESID 52 (D): C 177.330 177.330 177.474 -0.144 RESID 52 (D): CA 56.960 56.960 56.952 0.008 RESID 52 (D): CB 40.850 40.850 41.224 -0.374 RESID 52 (D): H 8.160 8.160 8.810 -0.650 RESID 53 (G): N 106.660 106.660 106.106 0.554 RESID 53 (G): C 174.870 174.870 174.413 0.457 RESID 53 (G): CA 45.170 45.170 44.959 0.210 RESID 53 (G): H 9.390 9.390 8.206 1.184 RESID 54 (R): N 119.050 119.050 120.154 -1.104 RESID 54 (R): HA 4.695 4.695 4.676 0.019 RESID 54 (R): C 175.350 175.350 174.944 0.406 RESID 54 (R): CA 54.390 54.390 54.097 0.293 RESID 54 (R): CB 32.650 32.650 33.300 -0.650 RESID 54 (R): H 7.460 7.460 7.428 0.032 RESID 55 (T): N 108.400 108.400 114.150 -5.750 RESID 55 (T): HA 5.240 5.240 5.146 0.094 RESID 55 (T): C 176.560 176.560 175.726 0.834 RESID 55 (T): CA 59.690 59.690 59.906 -0.216 RESID 55 (T): CB 72.260 72.260 71.465 0.795 RESID 55 (T): H 8.730 8.730 8.619 0.111 RESID 56 (L): N 117.920 117.920 121.011 -3.091 RESID 56 (L): HA 4.060 4.060 4.047 0.013 RESID 56 (L): C 180.810 180.810 179.092 1.718 RESID 56 (L): CA 58.710 58.710 58.510 0.200 RESID 56 (L): CB 40.370 40.370 41.542 -1.172 RESID 56 (L): H 8.140 8.140 8.224 -0.084 RESID 57 (S): N 113.330 113.330 114.740 -1.410 RESID 57 (S): HA 4.370 4.370 4.099 0.271 RESID 57 (S): C 178.310 178.310 176.924 1.386 RESID 57 (S): CA 61.080 61.080 62.126 -1.046 RESID 57 (S): CB 62.530 62.530 62.681 -0.151 RESID 57 (S): H 8.470 8.470 7.868 0.602 RESID 58 (D): N 124.190 124.190 121.462 2.728 RESID 58 (D): HA 4.296 4.296 4.367 -0.071 RESID 58 (D): C 177.400 177.400 177.180 0.220 RESID 58 (D): CA 57.180 57.180 56.770 0.410 RESID 58 (D): CB 40.100 40.100 40.584 -0.484 RESID 58 (D): H 7.930 7.930 7.832 0.098 RESID 59 (Y): N 115.510 115.510 115.378 0.132 RESID 59 (Y): HA 4.670 4.670 4.670 0.000 RESID 59 (Y): C 174.700 174.700 175.140 -0.440 RESID 59 (Y): CA 58.250 58.250 57.303 0.947 RESID 59 (Y): CB 40.070 40.070 38.340 1.730 RESID 59 (Y): H 7.250 7.250 7.115 0.135 RESID 60 (N): N 115.900 115.900 116.940 -1.040 RESID 60 (N): HA 4.355 4.355 4.419 -0.064 RESID 60 (N): C 174.340 174.340 174.493 -0.153 RESID 60 (N): CA 54.120 54.120 54.507 -0.387 RESID 60 (N): CB 37.410 37.410 37.313 0.097 RESID 60 (N): H 8.150 8.150 8.060 0.090 RESID 61 (I): N 118.600 118.600 119.716 -1.116 RESID 61 (I): HA 3.393 3.393 3.960 -0.567 RESID 61 (I): C 174.610 174.610 175.713 -1.103 RESID 61 (I): CA 62.420 62.420 62.051 0.369 RESID 61 (I): CB 36.740 36.740 37.418 -0.678 RESID 61 (I): H 7.250 7.250 8.105 -0.855 RESID 62 (Q): N 124.740 124.740 126.887 -2.147 RESID 62 (Q): HA 4.506 4.506 4.516 -0.010 RESID 62 (Q): C 175.970 175.970 175.994 -0.024 RESID 62 (Q): CA 53.660 53.660 54.687 -1.027 RESID 62 (Q): CB 31.650 31.650 30.045 1.605 RESID 62 (Q): H 7.610 7.610 8.286 -0.676 RESID 63 (K): N 120.300 120.300 120.166 0.134 RESID 63 (K): HA 4.001 4.001 4.054 -0.053 RESID 63 (K): C 175.810 175.810 177.112 -1.302 RESID 63 (K): CA 57.790 57.790 57.380 0.410 RESID 63 (K): CB 32.650 32.650 32.167 0.483 RESID 63 (K): H 8.490 8.490 8.530 -0.040 RESID 64 (E): N 113.950 113.950 116.723 -2.773 RESID 64 (E): HA 3.465 3.465 3.430 0.035 RESID 64 (E): C 175.250 175.250 175.794 -0.544 RESID 64 (E): CA 57.890 57.890 58.416 -0.526 RESID 64 (E): CB 25.900 25.900 28.844 -2.944 RESID 64 (E): H 9.280 9.280 8.871 0.409 RESID 65 (S): N 114.730 114.730 115.611 -0.881 RESID 65 (S): HA 4.640 4.640 4.426 0.214 RESID 65 (S): C 172.160 172.160 174.263 -2.103 RESID 65 (S): CA 60.890 60.890 60.178 0.712 RESID 65 (S): CB 64.910 64.910 63.736 1.173 RESID 65 (S): H 7.670 7.670 7.515 0.155 RESID 66 (T): N 117.110 117.110 121.021 -3.911 RESID 66 (T): HA 5.270 5.270 4.948 0.322 RESID 66 (T): C 173.950 173.950 174.388 -0.438 RESID 66 (T): CA 62.340 62.340 62.291 0.049 RESID 66 (T): CB 70.080 70.080 69.625 0.455 RESID 66 (T): H 8.730 8.730 8.313 0.417 RESID 67 (L): N 127.110 127.110 128.269 -1.159 RESID 67 (L): HA 5.060 5.060 5.035 0.025 RESID 67 (L): C 175.770 175.770 175.112 0.658 RESID 67 (L): CA 53.900 53.900 54.015 -0.115 RESID 67 (L): CB 44.260 44.260 44.704 -0.444 RESID 67 (L): H 9.410 9.410 8.635 0.775 RESID 68 (H): N 118.380 118.380 120.554 -2.174 RESID 68 (H): HA 5.240 5.240 5.389 -0.149 RESID 68 (H): C 173.150 173.150 174.270 -1.120 RESID 68 (H): CA 55.000 55.000 54.456 0.544 RESID 68 (H): CB 30.530 30.530 32.358 -1.828 RESID 68 (H): H 9.230 9.230 8.899 0.331 RESID 69 (L): N 124.460 124.460 130.013 -5.553 RESID 69 (L): HA 5.190 5.190 5.344 -0.154 RESID 69 (L): C 175.270 175.270 174.401 0.869 RESID 69 (L): CA 53.890 53.890 53.786 0.103 RESID 69 (L): CB 44.380 44.380 44.323 0.057 RESID 69 (L): H 8.340 8.340 8.591 -0.251 RESID 70 (V): N 126.940 126.940 123.617 3.323 RESID 70 (V): HA 4.350 4.350 4.522 -0.172 RESID 70 (V): C 174.000 174.000 173.674 0.326 RESID 70 (V): CA 60.800 60.800 59.493 1.307 RESID 70 (V): CB 34.910 34.910 36.037 -1.127 RESID 70 (V): H 9.200 9.200 8.595 0.605 RESID 71 (L): N 123.130 123.130 121.024 2.106 RESID 71 (L): HA 5.060 5.060 4.946 0.114 RESID 71 (L): C 177.830 177.830 176.673 1.157 RESID 71 (L): CA 53.940 53.940 54.227 -0.287 RESID 71 (L): CB 42.850 42.850 42.859 -0.009 RESID 71 (L): H 8.120 8.120 8.256 -0.136 RESID 72 (R): N 123.490 123.490 122.665 0.825 RESID 72 (R): HA 4.301 4.301 4.654 -0.353 RESID 72 (R): C 175.350 175.350 174.144 1.206 RESID 72 (R): CA 55.610 55.610 54.916 0.694 RESID 72 (R): CB 31.350 31.350 34.289 -2.939 RESID 72 (R): H 8.580 8.580 8.690 -0.110 N HA C CA CB H RESID 3 (I): -3.075 0.085 -0.925 0.271 0.750 -0.093 RESID 4 (F): -3.389 0.185 -0.277 0.136 0.722 0.945 RESID 5 (V): -1.092 0.020 0.401 -0.671 0.202 0.604 RESID 6 (K): -1.380 -0.059 1.165 0.508 -1.433 -0.187 RESID 7 (T): -0.993 0.477 0.420 -0.076 -0.352 -0.179 RESID 8 (L): 2.502 -0.061 1.137 -0.327 0.575 0.731 RESID 9 (T): -3.320 0.132 0.074 -0.718 0.236 -0.415 RESID 10 (G): -2.237 ----- 0.181 0.360 ----- -0.207 RESID 11 (K): 1.122 -0.284 0.186 1.311 -0.653 -0.407 RESID 12 (T): 1.987 0.321 0.167 0.404 0.134 0.249 RESID 13 (I): 0.511 -0.000 0.548 -0.329 0.420 0.530 RESID 14 (T): -1.189 -0.073 -0.197 -0.022 -0.029 0.315 RESID 15 (L): -4.510 0.089 -0.317 -1.174 1.608 0.106 RESID 16 (E): -2.484 0.493 0.287 -0.860 -0.058 -0.425 RESID 17 (V): -1.555 0.127 -0.540 -0.990 1.285 0.759 RESID 18 (E): -1.055 0.129 0.822 -0.329 -1.159 0.550 RESID 19 (P): ----- -0.085 -2.602 -0.416 -0.076 ----- RESID 20 (S): -5.168 0.048 -0.119 -1.158 0.718 -0.888 RESID 21 (D): -1.470 0.055 0.740 -0.200 -0.926 0.482 RESID 22 (T): -5.324 0.094 0.851 -1.401 1.008 -0.316 RESID 23 (I): -1.285 -0.081 1.451 -0.961 -2.247 -0.571 RESID 24 (E): 0.454 0.008 0.095 -0.058 -1.100 1.954 RESID 25 (N): 3.073 -0.032 0.608 0.009 0.371 -0.314 RESID 26 (V): 1.081 -0.236 -0.221 1.106 -0.384 0.075 RESID 27 (K): -0.582 0.418 1.495 -0.288 1.611 0.428 RESID 28 (A): 2.282 0.113 1.455 0.135 -0.567 -0.399 RESID 29 (K): 0.664 0.192 1.202 0.247 1.102 0.422 RESID 30 (I): 0.845 -0.070 0.558 1.190 -0.406 0.565 RESID 31 (Q): 3.195 -0.148 0.431 0.793 -0.777 0.196 RESID 32 (D): -0.144 -0.102 -0.897 0.631 0.154 -0.009 RESID 33 (K): -3.488 0.153 0.279 0.399 1.115 -0.387 RESID 34 (E): -0.704 0.172 0.916 -1.296 -0.011 0.993 RESID 35 (G): -1.612 ----- -0.706 0.439 ----- 0.068 RESID 36 (I): 1.302 0.264 -0.752 -1.048 3.756 -1.498 RESID 37 (P): ----- -0.270 0.353 0.350 0.887 ----- RESID 38 (P): ----- -0.091 0.675 0.627 1.105 ----- RESID 39 (D): -0.922 0.072 -0.053 -0.400 -0.315 -0.195 RESID 40 (Q): -0.898 -0.096 -1.065 -1.164 -0.342 0.353 RESID 41 (Q): -1.716 -0.038 0.828 -0.192 2.396 0.067 RESID 42 (R): -2.433 -0.146 0.065 -0.102 -1.194 0.460 RESID 43 (L): -3.636 ----- 0.363 -0.976 1.123 -0.021 RESID 44 (I): -0.622 0.102 1.166 -1.417 0.085 0.557 RESID 45 (F): -3.432 0.081 -1.027 -0.605 1.883 0.701 RESID 46 (A): 9.905 -0.560 -0.302 1.287 -0.305 0.511 RESID 47 (G): -5.044 ----- -0.106 0.164 ----- -0.164 RESID 48 (K): -0.051 0.025 -0.705 -0.323 0.483 0.292 RESID 49 (Q): -1.072 0.492 0.242 -1.291 0.282 0.053 RESID 50 (L): -0.907 -0.151 0.106 -0.454 -0.888 -0.226 RESID 51 (E): 2.375 -0.087 -0.819 0.419 -0.022 0.180 RESID 52 (D): -4.637 -0.156 -0.144 0.008 -0.374 -0.650 RESID 53 (G): 0.554 ----- 0.457 0.210 ----- 1.184 RESID 54 (R): -1.104 0.019 0.406 0.293 -0.650 0.032 RESID 55 (T): -5.750 0.094 0.834 -0.216 0.795 0.111 RESID 56 (L): -3.091 0.013 1.718 0.200 -1.172 -0.084 RESID 57 (S): -1.410 0.271 1.386 -1.046 -0.151 0.602 RESID 58 (D): 2.728 -0.071 0.220 0.410 -0.484 0.098 RESID 59 (Y): 0.132 0.000 -0.440 0.947 1.730 0.135 RESID 60 (N): -1.040 -0.064 -0.153 -0.387 0.097 0.090 RESID 61 (I): -1.116 -0.567 -1.103 0.369 -0.678 -0.855 RESID 62 (Q): -2.147 -0.010 -0.024 -1.027 1.605 -0.676 RESID 63 (K): 0.134 -0.053 -1.302 0.410 0.483 -0.040 RESID 64 (E): -2.773 0.035 -0.544 -0.526 -2.944 0.409 RESID 65 (S): -0.881 0.214 -2.103 0.712 1.173 0.155 RESID 66 (T): -3.911 0.322 -0.438 0.049 0.455 0.417 RESID 67 (L): -1.159 0.025 0.658 -0.115 -0.444 0.775 RESID 68 (H): -2.174 -0.149 -1.120 0.544 -1.828 0.331 RESID 69 (L): -5.553 -0.154 0.869 0.103 0.057 -0.251 RESID 70 (V): 3.323 -0.172 0.326 1.307 -1.127 0.605 RESID 71 (L): 2.106 0.114 1.157 -0.287 -0.009 -0.136 RESID 72 (R): 0.825 -0.353 1.206 0.694 -2.939 -0.110 DATA CS_STAT_INFO N RMS: 2.749 ppm Count: 68 Average Difference: 0.918 +/- 2.610 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 74 Average Difference: -0.052 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 71 Average Difference: -0.153 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 0.705 ppm Count: 71 Average Difference: 0.093 +/- 0.704 ppm DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 67 Average Difference: -0.071 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 68 Average Difference: -0.128 +/- 0.533 ppm ############################################################################ For conformer 119: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 126.284 -3.064 RESID 2 (Q): HA 5.249 5.249 4.899 0.350 RESID 2 (Q): C 175.920 175.920 175.018 0.902 RESID 2 (Q): CA 55.080 55.080 55.778 -0.698 RESID 2 (Q): CB 30.760 30.760 29.580 1.180 RESID 2 (Q): H 8.900 8.900 8.389 0.511 RESID 3 (I): N 115.340 115.340 119.184 -3.844 RESID 3 (I): HA 4.213 4.213 4.514 -0.301 RESID 3 (I): C 172.450 172.450 173.559 -1.109 RESID 3 (I): CA 59.570 59.570 59.542 0.028 RESID 3 (I): CB 42.210 42.210 41.403 0.807 RESID 3 (I): H 8.320 8.320 8.221 0.099 RESID 4 (F): N 118.110 118.110 120.369 -2.259 RESID 4 (F): HA 5.630 5.630 5.399 0.231 RESID 4 (F): C 175.320 175.320 175.163 0.157 RESID 4 (F): CA 55.210 55.210 56.219 -1.009 RESID 4 (F): CB 41.480 41.480 42.649 -1.169 RESID 4 (F): H 8.610 8.610 8.178 0.432 RESID 5 (V): N 121.000 121.000 120.277 0.723 RESID 5 (V): HA 4.725 4.725 5.073 -0.348 RESID 5 (V): C 174.870 174.870 174.955 -0.085 RESID 5 (V): CA 60.620 60.620 60.958 -0.338 RESID 5 (V): CB 34.230 34.230 35.182 -0.952 RESID 5 (V): H 9.300 9.300 8.929 0.371 RESID 6 (K): N 127.520 127.520 127.123 0.397 RESID 6 (K): HA 5.367 5.367 5.388 -0.021 RESID 6 (K): C 177.140 177.140 176.800 0.340 RESID 6 (K): CA 54.520 54.520 54.763 -0.243 RESID 6 (K): CB 35.050 35.050 35.113 -0.063 RESID 6 (K): H 8.820 8.820 8.737 0.083 RESID 7 (T): N 115.400 115.400 114.710 0.690 RESID 7 (T): HA 4.970 4.970 4.410 0.560 RESID 7 (T): C 176.910 176.910 176.864 0.046 RESID 7 (T): CA 60.470 60.470 60.544 -0.074 RESID 7 (T): CB 70.630 70.630 70.297 0.333 RESID 7 (T): H 8.730 8.730 8.354 0.376 RESID 8 (L): N 121.330 121.330 119.953 1.377 RESID 8 (L): HA 4.310 4.310 4.315 -0.005 RESID 8 (L): C 178.800 178.800 178.611 0.189 RESID 8 (L): CA 57.580 57.580 57.462 0.118 RESID 8 (L): CB 41.970 41.970 41.758 0.212 RESID 8 (L): H 9.100 9.100 8.617 0.483 RESID 9 (T): N 105.590 105.590 109.457 -3.867 RESID 9 (T): HA 4.428 4.428 4.330 0.098 RESID 9 (T): C 175.520 175.520 175.839 -0.319 RESID 9 (T): CA 61.400 61.400 62.019 -0.619 RESID 9 (T): CB 69.140 69.140 69.490 -0.350 RESID 9 (T): H 7.630 7.630 7.784 -0.154 RESID 10 (G): N 108.890 108.890 111.530 -2.640 RESID 10 (G): C 174.070 174.070 173.447 0.623 RESID 10 (G): CA 45.460 45.460 45.191 0.269 RESID 10 (G): H 7.810 7.810 7.953 -0.143 RESID 11 (K): N 121.600 121.600 121.549 0.051 RESID 11 (K): HA 4.361 4.361 4.747 -0.386 RESID 11 (K): C 175.940 175.940 174.953 0.987 RESID 11 (K): CA 56.280 56.280 54.817 1.463 RESID 11 (K): CB 33.200 33.200 34.108 -0.908 RESID 11 (K): H 7.280 7.280 7.636 -0.356 RESID 12 (T): N 120.440 120.440 120.689 -0.249 RESID 12 (T): HA 5.046 5.046 5.586 -0.540 RESID 12 (T): C 174.320 174.320 174.653 -0.333 RESID 12 (T): CA 62.390 62.390 60.755 1.635 RESID 12 (T): CB 69.910 69.910 70.287 -0.377 RESID 12 (T): H 8.650 8.650 8.241 0.409 RESID 13 (I): N 127.110 127.110 123.808 3.302 RESID 13 (I): HA 4.544 4.544 4.748 -0.204 RESID 13 (I): C 175.220 175.220 175.149 0.071 RESID 13 (I): CA 59.980 59.980 58.686 1.294 RESID 13 (I): CB 40.950 40.950 39.382 1.568 RESID 13 (I): H 9.450 9.450 8.498 0.952 RESID 14 (T): N 121.520 121.520 119.494 2.026 RESID 14 (T): HA 4.964 4.964 4.729 0.235 RESID 14 (T): C 173.790 173.790 173.501 0.289 RESID 14 (T): CA 61.940 61.940 62.138 -0.198 RESID 14 (T): CB 69.650 69.650 69.701 -0.051 RESID 14 (T): H 8.710 8.710 8.254 0.456 RESID 15 (L): N 124.800 124.800 126.710 -1.910 RESID 15 (L): HA 4.780 4.780 4.660 0.120 RESID 15 (L): C 174.670 174.670 175.320 -0.650 RESID 15 (L): CA 52.830 52.830 53.848 -1.018 RESID 15 (L): CB 47.070 47.070 43.769 3.301 RESID 15 (L): H 8.710 8.710 8.431 0.279 RESID 16 (E): N 122.160 122.160 123.734 -1.574 RESID 16 (E): HA 4.917 4.917 4.361 0.556 RESID 16 (E): C 175.860 175.860 175.961 -0.101 RESID 16 (E): CA 54.820 54.820 55.560 -0.740 RESID 16 (E): CB 29.450 29.450 29.819 -0.369 RESID 16 (E): H 8.140 8.140 8.602 -0.462 RESID 17 (V): N 117.210 117.210 120.819 -3.609 RESID 17 (V): HA 4.714 4.714 4.855 -0.141 RESID 17 (V): C 174.160 174.160 174.928 -0.768 RESID 17 (V): CA 58.430 58.430 59.161 -0.731 RESID 17 (V): CB 36.400 36.400 35.161 1.239 RESID 17 (V): H 8.900 8.900 8.004 0.896 RESID 18 (E): N 118.990 118.990 118.528 0.462 RESID 18 (E): HA 5.079 5.079 4.923 0.156 RESID 18 (E): C 176.160 176.160 175.171 0.989 RESID 18 (E): CA 52.720 52.720 53.033 -0.313 RESID 18 (E): CB 30.310 30.310 31.310 -1.000 RESID 18 (E): H 8.640 8.640 8.155 0.485 RESID 19 (P): HA 4.141 4.141 4.301 -0.160 RESID 19 (P): C 175.310 175.310 177.672 -2.362 RESID 19 (P): CA 65.470 65.470 65.403 0.068 RESID 19 (P): CB 31.950 31.950 32.024 -0.074 RESID 20 (S): N 103.400 103.400 108.418 -5.018 RESID 20 (S): HA 4.370 4.370 4.335 0.035 RESID 20 (S): C 174.660 174.660 174.330 0.330 RESID 20 (S): CA 57.400 57.400 58.654 -1.254 RESID 20 (S): CB 63.370 63.370 63.159 0.211 RESID 20 (S): H 7.040 7.040 7.892 -0.852 RESID 21 (D): N 123.480 123.480 125.110 -1.630 RESID 21 (D): HA 4.695 4.695 4.542 0.153 RESID 21 (D): C 176.360 176.360 176.060 0.300 RESID 21 (D): CA 55.700 55.700 55.805 -0.105 RESID 21 (D): CB 40.800 40.800 41.454 -0.654 RESID 21 (D): H 8.030 8.030 7.763 0.267 RESID 22 (T): N 108.800 108.800 114.475 -5.675 RESID 22 (T): HA 4.920 4.920 4.426 0.494 RESID 22 (T): C 176.750 176.750 175.949 0.801 RESID 22 (T): CA 59.690 59.690 62.353 -2.663 RESID 22 (T): CB 71.200 71.200 70.104 1.096 RESID 22 (T): H 7.900 7.900 8.436 -0.536 RESID 23 (I): N 121.190 121.190 123.277 -2.087 RESID 23 (I): HA 3.657 3.657 3.787 -0.130 RESID 23 (I): C 179.040 179.040 177.725 1.315 RESID 23 (I): CA 62.260 62.260 62.008 0.252 RESID 23 (I): CB 34.350 34.350 36.315 -1.965 RESID 23 (I): H 8.560 8.560 9.054 -0.494 RESID 24 (E): N 120.830 120.830 120.307 0.523 RESID 24 (E): HA 3.917 3.917 4.062 -0.145 RESID 24 (E): C 178.640 178.640 178.590 0.050 RESID 24 (E): CA 60.220 60.220 59.881 0.339 RESID 24 (E): CB 28.280 28.280 29.415 -1.135 RESID 24 (E): H 9.760 9.760 7.934 1.826 RESID 25 (N): N 120.570 120.570 116.688 3.882 RESID 25 (N): HA 4.525 4.525 4.622 -0.097 RESID 25 (N): C 178.380 178.380 178.048 0.332 RESID 25 (N): CA 56.060 56.060 55.286 0.774 RESID 25 (N): CB 38.450 38.450 38.033 0.417 RESID 25 (N): H 7.920 7.920 7.669 0.251 RESID 26 (V): N 121.710 121.710 121.742 -0.032 RESID 26 (V): HA 3.397 3.397 3.615 -0.218 RESID 26 (V): C 177.950 177.950 177.380 0.570 RESID 26 (V): CA 67.660 67.660 67.077 0.583 RESID 26 (V): CB 30.840 30.840 31.711 -0.871 RESID 26 (V): H 8.070 8.070 8.021 0.049 RESID 27 (K): N 118.860 118.860 119.661 -0.801 RESID 27 (K): HA 4.580 4.580 4.241 0.339 RESID 27 (K): C 180.550 180.550 178.922 1.628 RESID 27 (K): CA 59.250 59.250 59.388 -0.138 RESID 27 (K): CB 33.730 33.730 32.151 1.579 RESID 27 (K): H 8.560 8.560 7.717 0.843 RESID 28 (A): N 123.440 123.440 122.792 0.648 RESID 28 (A): HA 4.160 4.160 4.010 0.150 RESID 28 (A): C 180.300 180.300 178.939 1.361 RESID 28 (A): CA 55.370 55.370 55.364 0.006 RESID 28 (A): CB 17.710 17.710 18.320 -0.610 RESID 28 (A): H 8.060 8.060 8.009 0.051 RESID 29 (K): N 119.940 119.940 118.951 0.989 RESID 29 (K): HA 4.207 4.207 3.977 0.230 RESID 29 (K): C 180.320 180.320 179.321 0.999 RESID 29 (K): CA 59.650 59.650 59.330 0.321 RESID 29 (K): CB 33.290 33.290 32.176 1.114 RESID 29 (K): H 7.850 7.850 7.441 0.409 RESID 30 (I): N 121.080 121.080 119.756 1.324 RESID 30 (I): HA 3.507 3.507 3.674 -0.167 RESID 30 (I): C 178.310 178.310 177.336 0.974 RESID 30 (I): CA 66.150 66.150 64.965 1.185 RESID 30 (I): CB 36.800 36.800 37.305 -0.505 RESID 30 (I): H 8.280 8.280 7.908 0.372 RESID 31 (Q): N 123.490 123.490 121.565 1.925 RESID 31 (Q): HA 3.829 3.829 4.094 -0.265 RESID 31 (Q): C 178.890 178.890 178.549 0.341 RESID 31 (Q): CA 60.000 60.000 59.249 0.751 RESID 31 (Q): CB 27.720 27.720 28.330 -0.610 RESID 31 (Q): H 8.580 8.580 8.360 0.220 RESID 32 (D): N 119.360 119.360 119.719 -0.359 RESID 32 (D): HA 4.354 4.354 4.391 -0.037 RESID 32 (D): C 177.250 177.250 177.896 -0.646 RESID 32 (D): CA 57.190 57.190 56.832 0.358 RESID 32 (D): CB 40.580 40.580 40.858 -0.278 RESID 32 (D): H 8.010 8.010 8.344 -0.334 RESID 33 (K): N 115.130 115.130 116.655 -1.525 RESID 33 (K): HA 4.337 4.337 4.387 -0.050 RESID 33 (K): C 177.870 177.870 178.069 -0.199 RESID 33 (K): CA 58.050 58.050 57.863 0.187 RESID 33 (K): CB 34.170 34.170 33.998 0.172 RESID 33 (K): H 7.430 7.430 7.511 -0.081 RESID 34 (E): N 113.870 113.870 115.567 -1.697 RESID 34 (E): HA 4.625 4.625 4.480 0.145 RESID 34 (E): C 177.840 177.840 177.650 0.190 RESID 34 (E): CA 55.170 55.170 55.633 -0.463 RESID 34 (E): CB 32.660 32.660 30.861 1.799 RESID 34 (E): H 8.740 8.740 8.376 0.364 RESID 35 (G): N 108.650 108.650 109.042 -0.392 RESID 35 (G): C 173.960 173.960 174.490 -0.530 RESID 35 (G): CA 46.080 46.080 46.021 0.059 RESID 35 (G): H 8.530 8.530 7.985 0.545 RESID 36 (I): N 119.880 119.880 118.659 1.221 RESID 36 (I): HA 4.445 4.445 4.418 0.027 RESID 36 (I): C 173.590 173.590 174.001 -0.411 RESID 36 (I): CA 57.750 57.750 57.947 -0.196 RESID 36 (I): CB 40.580 40.580 38.029 2.551 RESID 36 (I): H 6.150 6.150 7.617 -1.467 RESID 37 (P): HA 4.634 4.634 4.758 -0.124 RESID 37 (P): C 176.940 176.940 176.337 0.603 RESID 37 (P): CA 61.660 61.660 61.729 -0.069 RESID 37 (P): CB 31.850 31.850 31.265 0.585 RESID 38 (P): HA 4.117 4.117 4.150 -0.033 RESID 38 (P): C 178.320 178.320 177.743 0.577 RESID 38 (P): CA 66.260 66.260 65.703 0.557 RESID 38 (P): CB 32.890 32.890 31.696 1.194 RESID 39 (D): N 113.380 113.380 114.451 -1.071 RESID 39 (D): HA 4.430 4.430 4.336 0.094 RESID 39 (D): C 177.090 177.090 178.105 -1.015 RESID 39 (D): CA 55.640 55.640 56.575 -0.935 RESID 39 (D): CB 39.540 39.540 39.442 0.098 RESID 39 (D): H 8.550 8.550 8.608 -0.058 RESID 40 (Q): N 116.780 116.780 118.503 -1.723 RESID 40 (Q): HA 4.464 4.464 4.097 0.367 RESID 40 (Q): C 175.380 175.380 176.227 -0.847 RESID 40 (Q): CA 55.640 55.640 57.825 -2.185 RESID 40 (Q): CB 30.140 30.140 29.183 0.957 RESID 40 (Q): H 7.820 7.820 7.972 -0.152 RESID 41 (Q): N 117.720 117.720 117.644 0.076 RESID 41 (Q): HA 4.244 4.244 4.464 -0.220 RESID 41 (Q): C 176.300 176.300 175.923 0.377 RESID 41 (Q): CA 56.470 56.470 55.634 0.836 RESID 41 (Q): CB 31.650 31.650 29.582 2.068 RESID 41 (Q): H 7.480 7.480 7.276 0.204 RESID 42 (R): N 122.680 122.680 125.420 -2.740 RESID 42 (R): HA 4.500 4.500 4.585 -0.085 RESID 42 (R): C 174.050 174.050 174.590 -0.540 RESID 42 (R): CA 55.050 55.050 54.966 0.084 RESID 42 (R): CB 31.750 31.750 32.187 -0.437 RESID 42 (R): H 8.530 8.530 8.175 0.355 RESID 43 (L): N 124.040 124.040 126.591 -2.551 RESID 43 (L): C 175.290 175.290 175.651 -0.361 RESID 43 (L): CA 52.980 52.980 54.081 -1.101 RESID 43 (L): CB 45.790 45.790 44.400 1.390 RESID 43 (L): H 8.820 8.820 8.769 0.051 RESID 44 (I): N 121.920 121.920 121.703 0.217 RESID 44 (I): HA 4.992 4.992 5.162 -0.170 RESID 44 (I): C 176.060 176.060 174.541 1.519 RESID 44 (I): CA 58.980 58.980 60.067 -1.087 RESID 44 (I): CB 41.420 41.420 41.567 -0.147 RESID 44 (I): H 9.030 9.030 8.426 0.604 RESID 45 (F): N 125.390 125.390 127.964 -2.574 RESID 45 (F): HA 5.045 5.045 5.018 0.027 RESID 45 (F): C 174.470 174.470 174.574 -0.104 RESID 45 (F): CA 57.020 57.020 56.129 0.891 RESID 45 (F): CB 43.760 43.760 42.969 0.791 RESID 45 (F): H 8.830 8.830 8.428 0.402 RESID 46 (A): N 132.200 132.200 129.147 3.053 RESID 46 (A): HA 3.690 3.690 3.650 0.040 RESID 46 (A): C 177.290 177.290 177.640 -0.350 RESID 46 (A): CA 52.540 52.540 52.644 -0.104 RESID 46 (A): CB 16.570 16.570 16.582 -0.012 RESID 46 (A): H 8.810 8.810 8.649 0.161 RESID 47 (G): N 102.340 102.340 103.765 -1.425 RESID 47 (G): C 173.810 173.810 174.570 -0.760 RESID 47 (G): CA 45.350 45.350 44.981 0.369 RESID 47 (G): H 8.130 8.130 8.366 -0.236 RESID 48 (K): N 121.570 121.570 123.501 -1.931 RESID 48 (K): HA 4.622 4.622 4.295 0.327 RESID 48 (K): C 174.700 174.700 175.988 -1.288 RESID 48 (K): CA 54.550 54.550 55.367 -0.817 RESID 48 (K): CB 34.530 34.530 32.644 1.886 RESID 48 (K): H 7.980 7.980 7.805 0.175 RESID 49 (Q): N 122.410 122.410 123.568 -1.158 RESID 49 (Q): HA 4.560 4.560 4.291 0.269 RESID 49 (Q): C 175.670 175.670 175.654 0.016 RESID 49 (Q): CA 55.740 55.740 56.227 -0.487 RESID 49 (Q): CB 29.000 29.000 29.132 -0.132 RESID 49 (Q): H 8.600 8.600 8.569 0.031 RESID 50 (L): N 125.520 125.520 128.011 -2.491 RESID 50 (L): HA 4.090 4.090 4.063 0.027 RESID 50 (L): C 176.660 176.660 175.920 0.740 RESID 50 (L): CA 54.240 54.240 54.038 0.202 RESID 50 (L): CB 41.570 41.570 42.498 -0.929 RESID 50 (L): H 8.530 8.530 8.912 -0.382 RESID 51 (E): N 122.940 122.940 122.558 0.382 RESID 51 (E): HA 4.488 4.488 4.645 -0.157 RESID 51 (E): C 175.870 175.870 176.567 -0.697 RESID 51 (E): CA 55.960 55.960 55.148 0.812 RESID 51 (E): CB 31.570 31.570 32.640 -1.070 RESID 51 (E): H 8.400 8.400 8.350 0.050 RESID 52 (D): N 120.030 120.030 123.041 -3.011 RESID 52 (D): HA 4.359 4.359 4.600 -0.241 RESID 52 (D): C 177.330 177.330 177.397 -0.067 RESID 52 (D): CA 56.960 56.960 56.506 0.454 RESID 52 (D): CB 40.850 40.850 40.918 -0.068 RESID 52 (D): H 8.160 8.160 8.839 -0.679 RESID 53 (G): N 106.660 106.660 105.245 1.415 RESID 53 (G): C 174.870 174.870 174.668 0.202 RESID 53 (G): CA 45.170 45.170 45.142 0.028 RESID 53 (G): H 9.390 9.390 8.531 0.859 RESID 54 (R): N 119.050 119.050 119.957 -0.907 RESID 54 (R): HA 4.695 4.695 4.457 0.238 RESID 54 (R): C 175.350 175.350 175.387 -0.037 RESID 54 (R): CA 54.390 54.390 54.722 -0.332 RESID 54 (R): CB 32.650 32.650 31.687 0.963 RESID 54 (R): H 7.460 7.460 7.328 0.132 RESID 55 (T): N 108.400 108.400 111.592 -3.192 RESID 55 (T): HA 5.240 5.240 4.954 0.286 RESID 55 (T): C 176.560 176.560 176.341 0.219 RESID 55 (T): CA 59.690 59.690 59.819 -0.130 RESID 55 (T): CB 72.260 72.260 70.967 1.293 RESID 55 (T): H 8.730 8.730 8.493 0.237 RESID 56 (L): N 117.920 117.920 120.437 -2.517 RESID 56 (L): HA 4.060 4.060 3.976 0.084 RESID 56 (L): C 180.810 180.810 178.905 1.905 RESID 56 (L): CA 58.710 58.710 58.433 0.277 RESID 56 (L): CB 40.370 40.370 41.183 -0.813 RESID 56 (L): H 8.140 8.140 8.326 -0.186 RESID 57 (S): N 113.330 113.330 114.184 -0.854 RESID 57 (S): HA 4.370 4.370 4.222 0.148 RESID 57 (S): C 178.310 178.310 176.979 1.331 RESID 57 (S): CA 61.080 61.080 61.282 -0.202 RESID 57 (S): CB 62.530 62.530 62.640 -0.110 RESID 57 (S): H 8.470 8.470 7.792 0.678 RESID 58 (D): N 124.190 124.190 121.715 2.475 RESID 58 (D): HA 4.296 4.296 4.303 -0.007 RESID 58 (D): C 177.400 177.400 177.689 -0.289 RESID 58 (D): CA 57.180 57.180 57.334 -0.154 RESID 58 (D): CB 40.100 40.100 40.636 -0.536 RESID 58 (D): H 7.930 7.930 7.795 0.135 RESID 59 (Y): N 115.510 115.510 115.713 -0.203 RESID 59 (Y): HA 4.670 4.670 4.657 0.013 RESID 59 (Y): C 174.700 174.700 174.940 -0.240 RESID 59 (Y): CA 58.250 58.250 56.083 2.167 RESID 59 (Y): CB 40.070 40.070 37.923 2.147 RESID 59 (Y): H 7.250 7.250 7.187 0.063 RESID 60 (N): N 115.900 115.900 115.659 0.241 RESID 60 (N): HA 4.355 4.355 4.329 0.026 RESID 60 (N): C 174.340 174.340 174.092 0.248 RESID 60 (N): CA 54.120 54.120 54.047 0.073 RESID 60 (N): CB 37.410 37.410 36.795 0.615 RESID 60 (N): H 8.150 8.150 7.841 0.309 RESID 61 (I): N 118.600 118.600 119.650 -1.050 RESID 61 (I): HA 3.393 3.393 3.581 -0.188 RESID 61 (I): C 174.610 174.610 175.361 -0.751 RESID 61 (I): CA 62.420 62.420 61.795 0.625 RESID 61 (I): CB 36.740 36.740 37.982 -1.242 RESID 61 (I): H 7.250 7.250 7.880 -0.630 RESID 62 (Q): N 124.740 124.740 124.900 -0.160 RESID 62 (Q): HA 4.506 4.506 4.680 -0.174 RESID 62 (Q): C 175.970 175.970 175.903 0.067 RESID 62 (Q): CA 53.660 53.660 53.046 0.614 RESID 62 (Q): CB 31.650 31.650 31.210 0.440 RESID 62 (Q): H 7.610 7.610 7.898 -0.288 RESID 63 (K): N 120.300 120.300 120.344 -0.044 RESID 63 (K): HA 4.001 4.001 4.020 -0.019 RESID 63 (K): C 175.810 175.810 177.341 -1.531 RESID 63 (K): CA 57.790 57.790 58.107 -0.317 RESID 63 (K): CB 32.650 32.650 31.778 0.872 RESID 63 (K): H 8.490 8.490 8.778 -0.288 RESID 64 (E): N 113.950 113.950 118.826 -4.876 RESID 64 (E): HA 3.465 3.465 4.030 -0.565 RESID 64 (E): C 175.250 175.250 176.123 -0.873 RESID 64 (E): CA 57.890 57.890 58.873 -0.983 RESID 64 (E): CB 25.900 25.900 28.433 -2.533 RESID 64 (E): H 9.280 9.280 8.996 0.284 RESID 65 (S): N 114.730 114.730 116.949 -2.219 RESID 65 (S): HA 4.640 4.640 4.535 0.105 RESID 65 (S): C 172.160 172.160 174.661 -2.501 RESID 65 (S): CA 60.890 60.890 59.771 1.119 RESID 65 (S): CB 64.910 64.910 63.723 1.187 RESID 65 (S): H 7.670 7.670 7.914 -0.244 RESID 66 (T): N 117.110 117.110 122.439 -5.329 RESID 66 (T): HA 5.270 5.270 4.813 0.457 RESID 66 (T): C 173.950 173.950 174.322 -0.372 RESID 66 (T): CA 62.340 62.340 63.243 -0.903 RESID 66 (T): CB 70.080 70.080 69.654 0.426 RESID 66 (T): H 8.730 8.730 8.429 0.301 RESID 67 (L): N 127.110 127.110 128.490 -1.380 RESID 67 (L): HA 5.060 5.060 5.094 -0.034 RESID 67 (L): C 175.770 175.770 175.295 0.475 RESID 67 (L): CA 53.900 53.900 53.846 0.054 RESID 67 (L): CB 44.260 44.260 44.628 -0.368 RESID 67 (L): H 9.410 9.410 9.125 0.285 RESID 68 (H): N 118.380 118.380 122.672 -4.292 RESID 68 (H): HA 5.240 5.240 5.558 -0.318 RESID 68 (H): C 173.150 173.150 173.599 -0.449 RESID 68 (H): CA 55.000 55.000 54.173 0.827 RESID 68 (H): CB 30.530 30.530 33.420 -2.890 RESID 68 (H): H 9.230 9.230 8.293 0.937 RESID 69 (L): N 124.460 124.460 125.347 -0.887 RESID 69 (L): HA 5.190 5.190 4.841 0.349 RESID 69 (L): C 175.270 175.270 173.972 1.298 RESID 69 (L): CA 53.890 53.890 54.184 -0.295 RESID 69 (L): CB 44.380 44.380 45.450 -1.071 RESID 69 (L): H 8.340 8.340 7.204 1.136 RESID 70 (V): N 126.940 126.940 123.958 2.982 RESID 70 (V): HA 4.350 4.350 4.547 -0.197 RESID 70 (V): C 174.000 174.000 173.766 0.234 RESID 70 (V): CA 60.800 60.800 59.583 1.217 RESID 70 (V): CB 34.910 34.910 34.729 0.181 RESID 70 (V): H 9.200 9.200 7.895 1.305 RESID 71 (L): N 123.130 123.130 125.998 -2.868 RESID 71 (L): HA 5.060 5.060 4.944 0.116 RESID 71 (L): C 177.830 177.830 177.150 0.680 RESID 71 (L): CA 53.940 53.940 53.148 0.792 RESID 71 (L): CB 42.850 42.850 43.576 -0.726 RESID 71 (L): H 8.120 8.120 8.354 -0.234 RESID 72 (R): N 123.490 123.490 121.236 2.254 RESID 72 (R): HA 4.301 4.301 4.453 -0.152 RESID 72 (R): C 175.350 175.350 175.063 0.287 RESID 72 (R): CA 55.610 55.610 56.296 -0.686 RESID 72 (R): CB 31.350 31.350 31.127 0.223 RESID 72 (R): H 8.580 8.580 8.552 0.028 N HA C CA CB H RESID 3 (I): -3.844 -0.301 -1.109 0.028 0.807 0.099 RESID 4 (F): -2.259 0.231 0.157 -1.009 -1.169 0.432 RESID 5 (V): 0.723 -0.348 -0.085 -0.338 -0.952 0.371 RESID 6 (K): 0.397 -0.021 0.340 -0.243 -0.063 0.083 RESID 7 (T): 0.690 0.560 0.046 -0.074 0.333 0.376 RESID 8 (L): 1.377 -0.005 0.189 0.118 0.212 0.483 RESID 9 (T): -3.867 0.098 -0.319 -0.619 -0.350 -0.154 RESID 10 (G): -2.640 ----- 0.623 0.269 ----- -0.143 RESID 11 (K): 0.051 -0.386 0.987 1.463 -0.908 -0.356 RESID 12 (T): -0.249 -0.540 -0.333 1.635 -0.377 0.409 RESID 13 (I): 3.302 -0.204 0.071 1.294 1.568 0.952 RESID 14 (T): 2.026 0.235 0.289 -0.198 -0.051 0.456 RESID 15 (L): -1.910 0.120 -0.650 -1.018 3.301 0.279 RESID 16 (E): -1.574 0.556 -0.101 -0.740 -0.369 -0.462 RESID 17 (V): -3.609 -0.141 -0.768 -0.731 1.239 0.896 RESID 18 (E): 0.462 0.156 0.989 -0.313 -1.000 0.485 RESID 19 (P): ----- -0.160 -2.362 0.068 -0.074 ----- RESID 20 (S): -5.018 0.035 0.330 -1.254 0.211 -0.852 RESID 21 (D): -1.630 0.153 0.300 -0.105 -0.654 0.267 RESID 22 (T): -5.675 0.494 0.801 -2.663 1.096 -0.536 RESID 23 (I): -2.087 -0.130 1.315 0.252 -1.965 -0.494 RESID 24 (E): 0.523 -0.145 0.050 0.339 -1.135 1.826 RESID 25 (N): 3.882 -0.097 0.332 0.774 0.417 0.251 RESID 26 (V): -0.032 -0.218 0.570 0.583 -0.871 0.049 RESID 27 (K): -0.801 0.339 1.628 -0.138 1.579 0.843 RESID 28 (A): 0.648 0.150 1.361 0.006 -0.610 0.051 RESID 29 (K): 0.989 0.230 0.999 0.321 1.114 0.409 RESID 30 (I): 1.324 -0.167 0.974 1.185 -0.505 0.372 RESID 31 (Q): 1.925 -0.265 0.341 0.751 -0.610 0.220 RESID 32 (D): -0.359 -0.037 -0.646 0.358 -0.278 -0.334 RESID 33 (K): -1.525 -0.050 -0.199 0.187 0.172 -0.081 RESID 34 (E): -1.697 0.145 0.190 -0.463 1.799 0.364 RESID 35 (G): -0.392 ----- -0.530 0.059 ----- 0.545 RESID 36 (I): 1.221 0.027 -0.411 -0.196 2.551 -1.467 RESID 37 (P): ----- -0.124 0.603 -0.069 0.585 ----- RESID 38 (P): ----- -0.033 0.577 0.557 1.194 ----- RESID 39 (D): -1.071 0.094 -1.015 -0.935 0.098 -0.058 RESID 40 (Q): -1.723 0.367 -0.847 -2.185 0.957 -0.152 RESID 41 (Q): 0.076 -0.220 0.377 0.836 2.068 0.204 RESID 42 (R): -2.740 -0.085 -0.540 0.084 -0.437 0.355 RESID 43 (L): -2.551 ----- -0.361 -1.101 1.390 0.051 RESID 44 (I): 0.217 -0.170 1.519 -1.087 -0.147 0.604 RESID 45 (F): -2.574 0.027 -0.104 0.891 0.791 0.402 RESID 46 (A): 3.053 0.040 -0.350 -0.104 -0.012 0.161 RESID 47 (G): -1.425 ----- -0.760 0.369 ----- -0.236 RESID 48 (K): -1.931 0.327 -1.288 -0.817 1.886 0.175 RESID 49 (Q): -1.158 0.269 0.016 -0.487 -0.132 0.031 RESID 50 (L): -2.491 0.027 0.740 0.202 -0.929 -0.382 RESID 51 (E): 0.382 -0.157 -0.697 0.812 -1.070 0.050 RESID 52 (D): -3.011 -0.241 -0.067 0.454 -0.068 -0.679 RESID 53 (G): 1.415 ----- 0.202 0.028 ----- 0.859 RESID 54 (R): -0.907 0.238 -0.037 -0.332 0.963 0.132 RESID 55 (T): -3.192 0.286 0.219 -0.130 1.293 0.237 RESID 56 (L): -2.517 0.084 1.905 0.277 -0.813 -0.186 RESID 57 (S): -0.854 0.148 1.331 -0.202 -0.110 0.678 RESID 58 (D): 2.475 -0.007 -0.289 -0.154 -0.536 0.135 RESID 59 (Y): -0.203 0.013 -0.240 2.167 2.147 0.063 RESID 60 (N): 0.241 0.026 0.248 0.073 0.615 0.309 RESID 61 (I): -1.050 -0.188 -0.751 0.625 -1.242 -0.630 RESID 62 (Q): -0.160 -0.174 0.067 0.614 0.440 -0.288 RESID 63 (K): -0.044 -0.019 -1.531 -0.317 0.872 -0.288 RESID 64 (E): -4.876 -0.565 -0.873 -0.983 -2.533 0.284 RESID 65 (S): -2.219 0.105 -2.501 1.119 1.187 -0.244 RESID 66 (T): -5.329 0.457 -0.372 -0.903 0.426 0.301 RESID 67 (L): -1.380 -0.034 0.475 0.054 -0.368 0.285 RESID 68 (H): -4.292 -0.318 -0.449 0.827 -2.890 0.937 RESID 69 (L): -0.887 0.349 1.298 -0.295 -1.071 1.136 RESID 70 (V): 2.982 -0.197 0.234 1.217 0.181 1.305 RESID 71 (L): -2.868 0.116 0.680 0.792 -0.726 -0.234 RESID 72 (R): 2.254 -0.152 0.287 -0.686 0.223 0.028 DATA CS_STAT_INFO N RMS: 2.324 ppm Count: 68 Average Difference: 0.898 +/- 2.160 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 74 Average Difference: -0.047 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.832 ppm Count: 71 Average Difference: -0.056 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 0.816 ppm Count: 71 Average Difference: -0.001 +/- 0.822 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 67 Average Difference: -0.147 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 68 Average Difference: -0.169 +/- 0.518 ppm ############################################################################ For conformer 120: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.963 3.257 RESID 2 (Q): HA 5.249 5.249 5.280 -0.031 RESID 2 (Q): C 175.920 175.920 175.118 0.802 RESID 2 (Q): CA 55.080 55.080 54.212 0.868 RESID 2 (Q): CB 30.760 30.760 30.478 0.282 RESID 2 (Q): H 8.900 8.900 8.392 0.508 RESID 3 (I): N 115.340 115.340 118.306 -2.966 RESID 3 (I): HA 4.213 4.213 4.609 -0.396 RESID 3 (I): C 172.450 172.450 173.678 -1.228 RESID 3 (I): CA 59.570 59.570 59.801 -0.231 RESID 3 (I): CB 42.210 42.210 40.706 1.504 RESID 3 (I): H 8.320 8.320 7.969 0.351 RESID 4 (F): N 118.110 118.110 123.394 -5.284 RESID 4 (F): HA 5.630 5.630 5.213 0.417 RESID 4 (F): C 175.320 175.320 175.415 -0.095 RESID 4 (F): CA 55.210 55.210 55.961 -0.751 RESID 4 (F): CB 41.480 41.480 41.594 -0.114 RESID 4 (F): H 8.610 8.610 9.047 -0.437 RESID 5 (V): N 121.000 121.000 121.432 -0.432 RESID 5 (V): HA 4.725 4.725 4.843 -0.118 RESID 5 (V): C 174.870 174.870 174.711 0.159 RESID 5 (V): CA 60.620 60.620 61.303 -0.683 RESID 5 (V): CB 34.230 34.230 34.095 0.135 RESID 5 (V): H 9.300 9.300 8.811 0.489 RESID 6 (K): N 127.520 127.520 127.641 -0.121 RESID 6 (K): HA 5.367 5.367 5.152 0.215 RESID 6 (K): C 177.140 177.140 176.628 0.512 RESID 6 (K): CA 54.520 54.520 54.469 0.050 RESID 6 (K): CB 35.050 35.050 34.509 0.541 RESID 6 (K): H 8.820 8.820 8.853 -0.033 RESID 7 (T): N 115.400 115.400 114.337 1.063 RESID 7 (T): HA 4.970 4.970 4.343 0.627 RESID 7 (T): C 176.910 176.910 176.106 0.804 RESID 7 (T): CA 60.470 60.470 60.682 -0.212 RESID 7 (T): CB 70.630 70.630 70.214 0.416 RESID 7 (T): H 8.730 8.730 8.733 -0.003 RESID 8 (L): N 121.330 121.330 121.525 -0.195 RESID 8 (L): HA 4.310 4.310 4.435 -0.125 RESID 8 (L): C 178.800 178.800 177.090 1.710 RESID 8 (L): CA 57.580 57.580 56.567 1.013 RESID 8 (L): CB 41.970 41.970 41.973 -0.003 RESID 8 (L): H 9.100 9.100 8.741 0.359 RESID 9 (T): N 105.590 105.590 108.295 -2.705 RESID 9 (T): HA 4.428 4.428 4.368 0.060 RESID 9 (T): C 175.520 175.520 175.283 0.237 RESID 9 (T): CA 61.400 61.400 61.659 -0.259 RESID 9 (T): CB 69.140 69.140 70.318 -1.178 RESID 9 (T): H 7.630 7.630 7.363 0.267 RESID 10 (G): N 108.890 108.890 111.406 -2.516 RESID 10 (G): C 174.070 174.070 174.064 0.006 RESID 10 (G): CA 45.460 45.460 44.987 0.473 RESID 10 (G): H 7.810 7.810 7.523 0.287 RESID 11 (K): N 121.600 121.600 121.312 0.288 RESID 11 (K): HA 4.361 4.361 4.327 0.034 RESID 11 (K): C 175.940 175.940 175.538 0.402 RESID 11 (K): CA 56.280 56.280 56.546 -0.266 RESID 11 (K): CB 33.200 33.200 33.657 -0.457 RESID 11 (K): H 7.280 7.280 7.868 -0.588 RESID 12 (T): N 120.440 120.440 116.962 3.478 RESID 12 (T): HA 5.046 5.046 4.890 0.156 RESID 12 (T): C 174.320 174.320 173.873 0.447 RESID 12 (T): CA 62.390 62.390 60.813 1.577 RESID 12 (T): CB 69.910 69.910 71.027 -1.117 RESID 12 (T): H 8.650 8.650 8.254 0.396 RESID 13 (I): N 127.110 127.110 124.414 2.696 RESID 13 (I): HA 4.544 4.544 4.544 0.000 RESID 13 (I): C 175.220 175.220 174.533 0.687 RESID 13 (I): CA 59.980 59.980 60.095 -0.115 RESID 13 (I): CB 40.950 40.950 42.135 -1.185 RESID 13 (I): H 9.450 9.450 8.829 0.621 RESID 14 (T): N 121.520 121.520 122.775 -1.255 RESID 14 (T): HA 4.964 4.964 4.942 0.022 RESID 14 (T): C 173.790 173.790 174.002 -0.212 RESID 14 (T): CA 61.940 61.940 61.474 0.466 RESID 14 (T): CB 69.650 69.650 69.886 -0.236 RESID 14 (T): H 8.710 8.710 8.365 0.345 RESID 15 (L): N 124.800 124.800 126.233 -1.433 RESID 15 (L): HA 4.780 4.780 4.757 0.023 RESID 15 (L): C 174.670 174.670 175.185 -0.515 RESID 15 (L): CA 52.830 52.830 53.712 -0.882 RESID 15 (L): CB 47.070 47.070 45.406 1.664 RESID 15 (L): H 8.710 8.710 8.096 0.614 RESID 16 (E): N 122.160 122.160 123.281 -1.121 RESID 16 (E): HA 4.917 4.917 5.322 -0.405 RESID 16 (E): C 175.860 175.860 176.224 -0.364 RESID 16 (E): CA 54.820 54.820 54.983 -0.163 RESID 16 (E): CB 29.450 29.450 30.790 -1.340 RESID 16 (E): H 8.140 8.140 8.569 -0.429 RESID 17 (V): N 117.210 117.210 120.275 -3.065 RESID 17 (V): HA 4.714 4.714 4.500 0.214 RESID 17 (V): C 174.160 174.160 174.676 -0.516 RESID 17 (V): CA 58.430 58.430 59.294 -0.864 RESID 17 (V): CB 36.400 36.400 34.822 1.578 RESID 17 (V): H 8.900 8.900 8.833 0.067 RESID 18 (E): N 118.990 118.990 118.617 0.373 RESID 18 (E): HA 5.079 5.079 4.849 0.230 RESID 18 (E): C 176.160 176.160 175.356 0.804 RESID 18 (E): CA 52.720 52.720 53.362 -0.642 RESID 18 (E): CB 30.310 30.310 30.540 -0.230 RESID 18 (E): H 8.640 8.640 8.490 0.150 RESID 19 (P): HA 4.141 4.141 4.360 -0.219 RESID 19 (P): C 175.310 175.310 177.349 -2.039 RESID 19 (P): CA 65.470 65.470 65.174 0.296 RESID 19 (P): CB 31.950 31.950 31.914 0.036 RESID 20 (S): N 103.400 103.400 110.900 -7.500 RESID 20 (S): HA 4.370 4.370 4.280 0.090 RESID 20 (S): C 174.660 174.660 174.089 0.571 RESID 20 (S): CA 57.400 57.400 59.459 -2.059 RESID 20 (S): CB 63.370 63.370 62.773 0.597 RESID 20 (S): H 7.040 7.040 8.291 -1.251 RESID 21 (D): N 123.480 123.480 122.387 1.093 RESID 21 (D): HA 4.695 4.695 4.742 -0.047 RESID 21 (D): C 176.360 176.360 175.085 1.275 RESID 21 (D): CA 55.700 55.700 53.947 1.754 RESID 21 (D): CB 40.800 40.800 42.472 -1.672 RESID 21 (D): H 8.030 8.030 7.394 0.636 RESID 22 (T): N 108.800 108.800 114.628 -5.828 RESID 22 (T): HA 4.920 4.920 4.560 0.360 RESID 22 (T): C 176.750 176.750 175.526 1.224 RESID 22 (T): CA 59.690 59.690 61.027 -1.337 RESID 22 (T): CB 71.200 71.200 70.582 0.618 RESID 22 (T): H 7.900 7.900 8.182 -0.282 RESID 23 (I): N 121.190 121.190 121.698 -0.508 RESID 23 (I): HA 3.657 3.657 3.909 -0.252 RESID 23 (I): C 179.040 179.040 177.853 1.187 RESID 23 (I): CA 62.260 62.260 60.918 1.342 RESID 23 (I): CB 34.350 34.350 35.982 -1.632 RESID 23 (I): H 8.560 8.560 8.856 -0.296 RESID 24 (E): N 120.830 120.830 120.626 0.204 RESID 24 (E): HA 3.917 3.917 3.931 -0.014 RESID 24 (E): C 178.640 178.640 178.672 -0.032 RESID 24 (E): CA 60.220 60.220 59.806 0.414 RESID 24 (E): CB 28.280 28.280 29.061 -0.781 RESID 24 (E): H 9.760 9.760 8.388 1.372 RESID 25 (N): N 120.570 120.570 117.271 3.299 RESID 25 (N): HA 4.525 4.525 4.532 -0.007 RESID 25 (N): C 178.380 178.380 177.851 0.529 RESID 25 (N): CA 56.060 56.060 55.979 0.081 RESID 25 (N): CB 38.450 38.450 38.069 0.381 RESID 25 (N): H 7.920 7.920 7.639 0.281 RESID 26 (V): N 121.710 121.710 120.422 1.288 RESID 26 (V): HA 3.397 3.397 3.652 -0.255 RESID 26 (V): C 177.950 177.950 177.974 -0.024 RESID 26 (V): CA 67.660 67.660 66.095 1.565 RESID 26 (V): CB 30.840 30.840 31.529 -0.689 RESID 26 (V): H 8.070 8.070 7.601 0.469 RESID 27 (K): N 118.860 118.860 120.145 -1.285 RESID 27 (K): HA 4.580 4.580 4.053 0.527 RESID 27 (K): C 180.550 180.550 178.775 1.775 RESID 27 (K): CA 59.250 59.250 59.724 -0.474 RESID 27 (K): CB 33.730 33.730 32.167 1.563 RESID 27 (K): H 8.560 8.560 8.440 0.120 RESID 28 (A): N 123.440 123.440 120.432 3.008 RESID 28 (A): HA 4.160 4.160 4.136 0.024 RESID 28 (A): C 180.300 180.300 178.862 1.438 RESID 28 (A): CA 55.370 55.370 54.660 0.709 RESID 28 (A): CB 17.710 17.710 18.412 -0.702 RESID 28 (A): H 8.060 8.060 8.380 -0.320 RESID 29 (K): N 119.940 119.940 119.943 -0.003 RESID 29 (K): HA 4.207 4.207 4.053 0.154 RESID 29 (K): C 180.320 180.320 178.886 1.434 RESID 29 (K): CA 59.650 59.650 59.211 0.439 RESID 29 (K): CB 33.290 33.290 32.425 0.865 RESID 29 (K): H 7.850 7.850 7.433 0.417 RESID 30 (I): N 121.080 121.080 119.818 1.262 RESID 30 (I): HA 3.507 3.507 3.591 -0.084 RESID 30 (I): C 178.310 178.310 177.590 0.720 RESID 30 (I): CA 66.150 66.150 65.104 1.046 RESID 30 (I): CB 36.800 36.800 36.699 0.101 RESID 30 (I): H 8.280 8.280 8.045 0.235 RESID 31 (Q): N 123.490 123.490 121.242 2.248 RESID 31 (Q): HA 3.829 3.829 4.087 -0.258 RESID 31 (Q): C 178.890 178.890 178.662 0.228 RESID 31 (Q): CA 60.000 60.000 59.577 0.423 RESID 31 (Q): CB 27.720 27.720 28.382 -0.662 RESID 31 (Q): H 8.580 8.580 8.541 0.039 RESID 32 (D): N 119.360 119.360 117.928 1.432 RESID 32 (D): HA 4.354 4.354 4.395 -0.041 RESID 32 (D): C 177.250 177.250 177.474 -0.224 RESID 32 (D): CA 57.190 57.190 56.543 0.647 RESID 32 (D): CB 40.580 40.580 40.689 -0.109 RESID 32 (D): H 8.010 8.010 7.974 0.036 RESID 33 (K): N 115.130 115.130 118.326 -3.196 RESID 33 (K): HA 4.337 4.337 4.376 -0.039 RESID 33 (K): C 177.870 177.870 177.811 0.059 RESID 33 (K): CA 58.050 58.050 57.551 0.499 RESID 33 (K): CB 34.170 34.170 33.811 0.359 RESID 33 (K): H 7.430 7.430 7.432 -0.002 RESID 34 (E): N 113.870 113.870 115.830 -1.960 RESID 34 (E): HA 4.625 4.625 4.497 0.128 RESID 34 (E): C 177.840 177.840 176.789 1.051 RESID 34 (E): CA 55.170 55.170 55.935 -0.765 RESID 34 (E): CB 32.660 32.660 31.357 1.303 RESID 34 (E): H 8.740 8.740 8.362 0.378 RESID 35 (G): N 108.650 108.650 108.596 0.054 RESID 35 (G): C 173.960 173.960 174.625 -0.665 RESID 35 (G): CA 46.080 46.080 45.866 0.214 RESID 35 (G): H 8.530 8.530 8.276 0.254 RESID 36 (I): N 119.880 119.880 118.606 1.274 RESID 36 (I): HA 4.445 4.445 4.267 0.178 RESID 36 (I): C 173.590 173.590 173.954 -0.364 RESID 36 (I): CA 57.750 57.750 58.846 -1.096 RESID 36 (I): CB 40.580 40.580 37.641 2.939 RESID 36 (I): H 6.150 6.150 7.702 -1.552 RESID 37 (P): HA 4.634 4.634 4.684 -0.050 RESID 37 (P): C 176.940 176.940 176.136 0.804 RESID 37 (P): CA 61.660 61.660 61.545 0.114 RESID 37 (P): CB 31.850 31.850 30.888 0.962 RESID 38 (P): HA 4.117 4.117 4.195 -0.078 RESID 38 (P): C 178.320 178.320 177.602 0.718 RESID 38 (P): CA 66.260 66.260 65.913 0.347 RESID 38 (P): CB 32.890 32.890 31.725 1.165 RESID 39 (D): N 113.380 113.380 115.612 -2.232 RESID 39 (D): HA 4.430 4.430 4.476 -0.046 RESID 39 (D): C 177.090 177.090 176.923 0.167 RESID 39 (D): CA 55.640 55.640 55.794 -0.153 RESID 39 (D): CB 39.540 39.540 40.200 -0.660 RESID 39 (D): H 8.550 8.550 8.715 -0.165 RESID 40 (Q): N 116.780 116.780 116.531 0.249 RESID 40 (Q): HA 4.464 4.464 4.242 0.222 RESID 40 (Q): C 175.380 175.380 175.262 0.118 RESID 40 (Q): CA 55.640 55.640 56.475 -0.835 RESID 40 (Q): CB 30.140 30.140 29.369 0.771 RESID 40 (Q): H 7.820 7.820 7.811 0.009 RESID 41 (Q): N 117.720 117.720 115.818 1.902 RESID 41 (Q): HA 4.244 4.244 5.427 -1.183 RESID 41 (Q): C 176.300 176.300 175.248 1.052 RESID 41 (Q): CA 56.470 56.470 54.245 2.225 RESID 41 (Q): CB 31.650 31.650 32.172 -0.522 RESID 41 (Q): H 7.480 7.480 7.326 0.154 RESID 42 (R): N 122.680 122.680 121.247 1.433 RESID 42 (R): HA 4.500 4.500 4.738 -0.238 RESID 42 (R): C 174.050 174.050 174.725 -0.675 RESID 42 (R): CA 55.050 55.050 53.858 1.192 RESID 42 (R): CB 31.750 31.750 34.262 -2.512 RESID 42 (R): H 8.530 8.530 8.436 0.094 RESID 43 (L): N 124.040 124.040 120.306 3.734 RESID 43 (L): C 175.290 175.290 174.955 0.335 RESID 43 (L): CA 52.980 52.980 53.953 -0.973 RESID 43 (L): CB 45.790 45.790 45.829 -0.039 RESID 43 (L): H 8.820 8.820 8.690 0.130 RESID 44 (I): N 121.920 121.920 123.166 -1.246 RESID 44 (I): HA 4.992 4.992 4.814 0.178 RESID 44 (I): C 176.060 176.060 174.441 1.619 RESID 44 (I): CA 58.980 58.980 60.459 -1.479 RESID 44 (I): CB 41.420 41.420 39.776 1.644 RESID 44 (I): H 9.030 9.030 8.225 0.805 RESID 45 (F): N 125.390 125.390 128.600 -3.210 RESID 45 (F): HA 5.045 5.045 5.003 0.042 RESID 45 (F): C 174.470 174.470 174.774 -0.304 RESID 45 (F): CA 57.020 57.020 55.292 1.728 RESID 45 (F): CB 43.760 43.760 43.043 0.717 RESID 45 (F): H 8.830 8.830 8.943 -0.113 RESID 46 (A): N 132.200 132.200 129.292 2.908 RESID 46 (A): HA 3.690 3.690 3.608 0.082 RESID 46 (A): C 177.290 177.290 177.717 -0.427 RESID 46 (A): CA 52.540 52.540 52.545 -0.005 RESID 46 (A): CB 16.570 16.570 16.259 0.311 RESID 46 (A): H 8.810 8.810 8.898 -0.088 RESID 47 (G): N 102.340 102.340 104.406 -2.066 RESID 47 (G): C 173.810 173.810 174.256 -0.446 RESID 47 (G): CA 45.350 45.350 45.150 0.200 RESID 47 (G): H 8.130 8.130 8.477 -0.347 RESID 48 (K): N 121.570 121.570 121.865 -0.295 RESID 48 (K): HA 4.622 4.622 4.486 0.136 RESID 48 (K): C 174.700 174.700 175.293 -0.593 RESID 48 (K): CA 54.550 54.550 54.706 -0.156 RESID 48 (K): CB 34.530 34.530 33.822 0.708 RESID 48 (K): H 7.980 7.980 7.955 0.025 RESID 49 (Q): N 122.410 122.410 126.178 -3.768 RESID 49 (Q): HA 4.560 4.560 4.466 0.094 RESID 49 (Q): C 175.670 175.670 175.537 0.133 RESID 49 (Q): CA 55.740 55.740 56.373 -0.633 RESID 49 (Q): CB 29.000 29.000 29.087 -0.087 RESID 49 (Q): H 8.600 8.600 8.650 -0.050 RESID 50 (L): N 125.520 125.520 128.970 -3.450 RESID 50 (L): HA 4.090 4.090 4.346 -0.256 RESID 50 (L): C 176.660 176.660 176.857 -0.197 RESID 50 (L): CA 54.240 54.240 54.129 0.111 RESID 50 (L): CB 41.570 41.570 41.898 -0.328 RESID 50 (L): H 8.530 8.530 8.807 -0.277 RESID 51 (E): N 122.940 122.940 123.125 -0.185 RESID 51 (E): HA 4.488 4.488 4.401 0.087 RESID 51 (E): C 175.870 175.870 176.432 -0.562 RESID 51 (E): CA 55.960 55.960 55.351 0.609 RESID 51 (E): CB 31.570 31.570 30.652 0.918 RESID 51 (E): H 8.400 8.400 8.427 -0.027 RESID 52 (D): N 120.030 120.030 123.395 -3.365 RESID 52 (D): HA 4.359 4.359 4.395 -0.036 RESID 52 (D): C 177.330 177.330 177.934 -0.604 RESID 52 (D): CA 56.960 56.960 57.666 -0.706 RESID 52 (D): CB 40.850 40.850 40.672 0.178 RESID 52 (D): H 8.160 8.160 8.795 -0.635 RESID 53 (G): N 106.660 106.660 105.228 1.432 RESID 53 (G): C 174.870 174.870 174.143 0.727 RESID 53 (G): CA 45.170 45.170 44.838 0.332 RESID 53 (G): H 9.390 9.390 8.209 1.181 RESID 54 (R): N 119.050 119.050 120.584 -1.534 RESID 54 (R): HA 4.695 4.695 4.877 -0.182 RESID 54 (R): C 175.350 175.350 175.099 0.251 RESID 54 (R): CA 54.390 54.390 53.587 0.803 RESID 54 (R): CB 32.650 32.650 34.197 -1.547 RESID 54 (R): H 7.460 7.460 7.671 -0.211 RESID 55 (T): N 108.400 108.400 112.045 -3.645 RESID 55 (T): HA 5.240 5.240 5.274 -0.034 RESID 55 (T): C 176.560 176.560 176.039 0.521 RESID 55 (T): CA 59.690 59.690 59.709 -0.019 RESID 55 (T): CB 72.260 72.260 70.953 1.307 RESID 55 (T): H 8.730 8.730 9.154 -0.424 RESID 56 (L): N 117.920 117.920 120.917 -2.997 RESID 56 (L): HA 4.060 4.060 3.907 0.153 RESID 56 (L): C 180.810 180.810 178.595 2.215 RESID 56 (L): CA 58.710 58.710 58.506 0.204 RESID 56 (L): CB 40.370 40.370 41.387 -1.017 RESID 56 (L): H 8.140 8.140 8.198 -0.058 RESID 57 (S): N 113.330 113.330 114.265 -0.935 RESID 57 (S): HA 4.370 4.370 4.128 0.242 RESID 57 (S): C 178.310 178.310 176.797 1.513 RESID 57 (S): CA 61.080 61.080 61.156 -0.076 RESID 57 (S): CB 62.530 62.530 62.240 0.290 RESID 57 (S): H 8.470 8.470 7.796 0.674 RESID 58 (D): N 124.190 124.190 122.727 1.463 RESID 58 (D): HA 4.296 4.296 4.220 0.076 RESID 58 (D): C 177.400 177.400 176.707 0.693 RESID 58 (D): CA 57.180 57.180 56.702 0.478 RESID 58 (D): CB 40.100 40.100 40.353 -0.253 RESID 58 (D): H 7.930 7.930 7.895 0.035 RESID 59 (Y): N 115.510 115.510 114.478 1.032 RESID 59 (Y): HA 4.670 4.670 4.753 -0.083 RESID 59 (Y): C 174.700 174.700 175.084 -0.384 RESID 59 (Y): CA 58.250 58.250 56.297 1.953 RESID 59 (Y): CB 40.070 40.070 38.842 1.228 RESID 59 (Y): H 7.250 7.250 7.088 0.162 RESID 60 (N): N 115.900 115.900 118.412 -2.512 RESID 60 (N): HA 4.355 4.355 4.373 -0.018 RESID 60 (N): C 174.340 174.340 175.301 -0.961 RESID 60 (N): CA 54.120 54.120 54.109 0.011 RESID 60 (N): CB 37.410 37.410 37.508 -0.098 RESID 60 (N): H 8.150 8.150 8.092 0.058 RESID 61 (I): N 118.600 118.600 118.684 -0.084 RESID 61 (I): HA 3.393 3.393 4.181 -0.787 RESID 61 (I): C 174.610 174.610 174.676 -0.066 RESID 61 (I): CA 62.420 62.420 61.547 0.873 RESID 61 (I): CB 36.740 36.740 37.780 -1.040 RESID 61 (I): H 7.250 7.250 7.322 -0.072 RESID 62 (Q): N 124.740 124.740 127.841 -3.101 RESID 62 (Q): HA 4.506 4.506 4.573 -0.067 RESID 62 (Q): C 175.970 175.970 175.966 0.004 RESID 62 (Q): CA 53.660 53.660 54.046 -0.386 RESID 62 (Q): CB 31.650 31.650 29.680 1.970 RESID 62 (Q): H 7.610 7.610 8.079 -0.469 RESID 63 (K): N 120.300 120.300 119.055 1.245 RESID 63 (K): HA 4.001 4.001 3.801 0.200 RESID 63 (K): C 175.810 175.810 176.468 -0.658 RESID 63 (K): CA 57.790 57.790 58.212 -0.422 RESID 63 (K): CB 32.650 32.650 32.061 0.589 RESID 63 (K): H 8.490 8.490 8.399 0.091 RESID 64 (E): N 113.950 113.950 118.123 -4.173 RESID 64 (E): HA 3.465 3.465 3.804 -0.339 RESID 64 (E): C 175.250 175.250 175.849 -0.599 RESID 64 (E): CA 57.890 57.890 57.903 -0.013 RESID 64 (E): CB 25.900 25.900 29.091 -3.191 RESID 64 (E): H 9.280 9.280 8.747 0.533 RESID 65 (S): N 114.730 114.730 114.560 0.170 RESID 65 (S): HA 4.640 4.640 4.556 0.084 RESID 65 (S): C 172.160 172.160 173.777 -1.617 RESID 65 (S): CA 60.890 60.890 59.984 0.906 RESID 65 (S): CB 64.910 64.910 64.424 0.486 RESID 65 (S): H 7.670 7.670 7.436 0.234 RESID 66 (T): N 117.110 117.110 117.731 -0.621 RESID 66 (T): HA 5.270 5.270 5.298 -0.028 RESID 66 (T): C 173.950 173.950 173.767 0.183 RESID 66 (T): CA 62.340 62.340 61.665 0.675 RESID 66 (T): CB 70.080 70.080 70.996 -0.916 RESID 66 (T): H 8.730 8.730 8.413 0.317 RESID 67 (L): N 127.110 127.110 126.088 1.022 RESID 67 (L): HA 5.060 5.060 5.082 -0.022 RESID 67 (L): C 175.770 175.770 174.924 0.846 RESID 67 (L): CA 53.900 53.900 53.578 0.322 RESID 67 (L): CB 44.260 44.260 44.360 -0.100 RESID 67 (L): H 9.410 9.410 8.859 0.551 RESID 68 (H): N 118.380 118.380 120.744 -2.364 RESID 68 (H): HA 5.240 5.240 5.264 -0.024 RESID 68 (H): C 173.150 173.150 175.555 -2.405 RESID 68 (H): CA 55.000 55.000 53.402 1.598 RESID 68 (H): CB 30.530 30.530 31.146 -0.616 RESID 68 (H): H 9.230 9.230 8.724 0.506 RESID 69 (L): N 124.460 124.460 126.744 -2.284 RESID 69 (L): HA 5.190 5.190 4.848 0.342 RESID 69 (L): C 175.270 175.270 175.316 -0.046 RESID 69 (L): CA 53.890 53.890 55.124 -1.234 RESID 69 (L): CB 44.380 44.380 43.082 1.298 RESID 69 (L): H 8.340 8.340 7.836 0.504 RESID 70 (V): N 126.940 126.940 119.707 7.233 RESID 70 (V): HA 4.350 4.350 4.531 -0.181 RESID 70 (V): C 174.000 174.000 174.741 -0.741 RESID 70 (V): CA 60.800 60.800 59.721 1.079 RESID 70 (V): CB 34.910 34.910 35.673 -0.763 RESID 70 (V): H 9.200 9.200 8.419 0.781 RESID 71 (L): N 123.130 123.130 127.580 -4.450 RESID 71 (L): HA 5.060 5.060 4.442 0.618 RESID 71 (L): C 177.830 177.830 177.305 0.525 RESID 71 (L): CA 53.940 53.940 54.523 -0.583 RESID 71 (L): CB 42.850 42.850 40.406 2.444 RESID 71 (L): H 8.120 8.120 8.720 -0.600 RESID 72 (R): N 123.490 123.490 127.919 -4.429 RESID 72 (R): HA 4.301 4.301 4.225 0.076 RESID 72 (R): C 175.350 175.350 175.491 -0.141 RESID 72 (R): CA 55.610 55.610 55.569 0.041 RESID 72 (R): CB 31.350 31.350 29.034 2.317 RESID 72 (R): H 8.580 8.580 8.660 -0.080 N HA C CA CB H RESID 3 (I): -2.966 -0.396 -1.228 -0.231 1.504 0.351 RESID 4 (F): -5.284 0.417 -0.095 -0.751 -0.114 -0.437 RESID 5 (V): -0.432 -0.118 0.159 -0.683 0.135 0.489 RESID 6 (K): -0.121 0.215 0.512 0.050 0.541 -0.033 RESID 7 (T): 1.063 0.627 0.804 -0.212 0.416 -0.003 RESID 8 (L): -0.195 -0.125 1.710 1.013 -0.003 0.359 RESID 9 (T): -2.705 0.060 0.237 -0.259 -1.178 0.267 RESID 10 (G): -2.516 ----- 0.006 0.473 ----- 0.287 RESID 11 (K): 0.288 0.034 0.402 -0.266 -0.457 -0.588 RESID 12 (T): 3.478 0.156 0.447 1.577 -1.117 0.396 RESID 13 (I): 2.696 0.000 0.687 -0.115 -1.185 0.621 RESID 14 (T): -1.255 0.022 -0.212 0.466 -0.236 0.345 RESID 15 (L): -1.433 0.023 -0.515 -0.882 1.664 0.614 RESID 16 (E): -1.121 -0.405 -0.364 -0.163 -1.340 -0.429 RESID 17 (V): -3.065 0.214 -0.516 -0.864 1.578 0.067 RESID 18 (E): 0.373 0.230 0.804 -0.642 -0.230 0.150 RESID 19 (P): ----- -0.219 -2.039 0.296 0.036 ----- RESID 20 (S): -7.500 0.090 0.571 -2.059 0.597 -1.251 RESID 21 (D): 1.093 -0.047 1.275 1.754 -1.672 0.636 RESID 22 (T): -5.828 0.360 1.224 -1.337 0.618 -0.282 RESID 23 (I): -0.508 -0.252 1.187 1.342 -1.632 -0.296 RESID 24 (E): 0.204 -0.014 -0.032 0.414 -0.781 1.372 RESID 25 (N): 3.299 -0.007 0.529 0.081 0.381 0.281 RESID 26 (V): 1.288 -0.255 -0.024 1.565 -0.689 0.469 RESID 27 (K): -1.285 0.527 1.775 -0.474 1.563 0.120 RESID 28 (A): 3.008 0.024 1.438 0.709 -0.702 -0.320 RESID 29 (K): -0.003 0.154 1.434 0.439 0.865 0.417 RESID 30 (I): 1.262 -0.084 0.720 1.046 0.101 0.235 RESID 31 (Q): 2.248 -0.258 0.228 0.423 -0.662 0.039 RESID 32 (D): 1.432 -0.041 -0.224 0.647 -0.109 0.036 RESID 33 (K): -3.196 -0.039 0.059 0.499 0.359 -0.002 RESID 34 (E): -1.960 0.128 1.051 -0.765 1.303 0.378 RESID 35 (G): 0.054 ----- -0.665 0.214 ----- 0.254 RESID 36 (I): 1.274 0.178 -0.364 -1.096 2.939 -1.552 RESID 37 (P): ----- -0.050 0.804 0.114 0.962 ----- RESID 38 (P): ----- -0.078 0.718 0.347 1.165 ----- RESID 39 (D): -2.232 -0.046 0.167 -0.153 -0.660 -0.165 RESID 40 (Q): 0.249 0.222 0.118 -0.835 0.771 0.009 RESID 41 (Q): 1.902 -1.183 1.052 2.225 -0.522 0.154 RESID 42 (R): 1.433 -0.238 -0.675 1.192 -2.512 0.094 RESID 43 (L): 3.734 ----- 0.335 -0.973 -0.039 0.130 RESID 44 (I): -1.246 0.178 1.619 -1.479 1.644 0.805 RESID 45 (F): -3.210 0.042 -0.304 1.728 0.717 -0.113 RESID 46 (A): 2.908 0.082 -0.427 -0.005 0.311 -0.088 RESID 47 (G): -2.066 ----- -0.446 0.200 ----- -0.347 RESID 48 (K): -0.295 0.136 -0.593 -0.156 0.708 0.025 RESID 49 (Q): -3.768 0.094 0.133 -0.633 -0.087 -0.050 RESID 50 (L): -3.450 -0.256 -0.197 0.111 -0.328 -0.277 RESID 51 (E): -0.185 0.087 -0.562 0.609 0.918 -0.027 RESID 52 (D): -3.365 -0.036 -0.604 -0.706 0.178 -0.635 RESID 53 (G): 1.432 ----- 0.727 0.332 ----- 1.181 RESID 54 (R): -1.534 -0.182 0.251 0.803 -1.547 -0.211 RESID 55 (T): -3.645 -0.034 0.521 -0.019 1.307 -0.424 RESID 56 (L): -2.997 0.153 2.215 0.204 -1.017 -0.058 RESID 57 (S): -0.935 0.242 1.513 -0.076 0.290 0.674 RESID 58 (D): 1.463 0.076 0.693 0.478 -0.253 0.035 RESID 59 (Y): 1.032 -0.083 -0.384 1.953 1.228 0.162 RESID 60 (N): -2.512 -0.018 -0.961 0.011 -0.098 0.058 RESID 61 (I): -0.084 -0.787 -0.066 0.873 -1.040 -0.072 RESID 62 (Q): -3.101 -0.067 0.004 -0.386 1.970 -0.469 RESID 63 (K): 1.245 0.200 -0.658 -0.422 0.589 0.091 RESID 64 (E): -4.173 -0.339 -0.599 -0.013 -3.191 0.533 RESID 65 (S): 0.170 0.084 -1.617 0.906 0.486 0.234 RESID 66 (T): -0.621 -0.028 0.183 0.675 -0.916 0.317 RESID 67 (L): 1.022 -0.022 0.846 0.322 -0.100 0.551 RESID 68 (H): -2.364 -0.024 -2.405 1.598 -0.616 0.506 RESID 69 (L): -2.284 0.342 -0.046 -1.234 1.298 0.504 RESID 70 (V): 7.233 -0.181 -0.741 1.079 -0.763 0.781 RESID 71 (L): -4.450 0.618 0.525 -0.583 2.444 -0.600 RESID 72 (R): -4.429 0.076 -0.141 0.041 2.317 -0.080 DATA CS_STAT_INFO N RMS: 2.690 ppm Count: 68 Average Difference: 0.650 +/- 2.630 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 74 Average Difference: -0.038 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.877 ppm Count: 71 Average Difference: -0.180 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 0.871 ppm Count: 71 Average Difference: -0.158 +/- 0.863 ppm DATA CS_STAT_INFO CB RMS: 1.148 ppm Count: 67 Average Difference: -0.125 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 68 Average Difference: -0.099 +/- 0.477 ppm ############################################################################ For conformer 121: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.313 1.907 RESID 2 (Q): HA 5.249 5.249 5.149 0.100 RESID 2 (Q): C 175.920 175.920 175.269 0.651 RESID 2 (Q): CA 55.080 55.080 55.919 -0.839 RESID 2 (Q): CB 30.760 30.760 29.140 1.620 RESID 2 (Q): H 8.900 8.900 8.407 0.493 RESID 3 (I): N 115.340 115.340 115.499 -0.159 RESID 3 (I): HA 4.213 4.213 4.491 -0.278 RESID 3 (I): C 172.450 172.450 174.218 -1.768 RESID 3 (I): CA 59.570 59.570 59.081 0.489 RESID 3 (I): CB 42.210 42.210 41.712 0.498 RESID 3 (I): H 8.320 8.320 8.233 0.087 RESID 4 (F): N 118.110 118.110 121.248 -3.138 RESID 4 (F): HA 5.630 5.630 5.100 0.530 RESID 4 (F): C 175.320 175.320 175.100 0.220 RESID 4 (F): CA 55.210 55.210 54.306 0.904 RESID 4 (F): CB 41.480 41.480 40.054 1.426 RESID 4 (F): H 8.610 8.610 8.242 0.368 RESID 5 (V): N 121.000 121.000 125.085 -4.085 RESID 5 (V): HA 4.725 4.725 4.497 0.228 RESID 5 (V): C 174.870 174.870 175.641 -0.771 RESID 5 (V): CA 60.620 60.620 61.637 -1.017 RESID 5 (V): CB 34.230 34.230 32.384 1.846 RESID 5 (V): H 9.300 9.300 9.357 -0.057 RESID 6 (K): N 127.520 127.520 129.430 -1.910 RESID 6 (K): HA 5.367 5.367 4.522 0.845 RESID 6 (K): C 177.140 177.140 176.876 0.264 RESID 6 (K): CA 54.520 54.520 55.810 -1.290 RESID 6 (K): CB 35.050 35.050 33.621 1.429 RESID 6 (K): H 8.820 8.820 8.851 -0.031 RESID 7 (T): N 115.400 115.400 116.697 -1.297 RESID 7 (T): HA 4.970 4.970 4.223 0.747 RESID 7 (T): C 176.910 176.910 175.228 1.682 RESID 7 (T): CA 60.470 60.470 61.171 -0.701 RESID 7 (T): CB 70.630 70.630 69.480 1.150 RESID 7 (T): H 8.730 8.730 8.039 0.691 RESID 8 (L): N 121.330 121.330 119.851 1.479 RESID 8 (L): HA 4.310 4.310 4.636 -0.326 RESID 8 (L): C 178.800 178.800 176.994 1.806 RESID 8 (L): CA 57.580 57.580 56.508 1.073 RESID 8 (L): CB 41.970 41.970 42.550 -0.580 RESID 8 (L): H 9.100 9.100 8.600 0.500 RESID 9 (T): N 105.590 105.590 108.274 -2.684 RESID 9 (T): HA 4.428 4.428 4.461 -0.033 RESID 9 (T): C 175.520 175.520 175.372 0.148 RESID 9 (T): CA 61.400 61.400 61.541 -0.141 RESID 9 (T): CB 69.140 69.140 68.965 0.175 RESID 9 (T): H 7.630 7.630 7.595 0.035 RESID 10 (G): N 108.890 108.890 111.196 -2.306 RESID 10 (G): C 174.070 174.070 173.520 0.550 RESID 10 (G): CA 45.460 45.460 45.037 0.423 RESID 10 (G): H 7.810 7.810 8.676 -0.866 RESID 11 (K): N 121.600 121.600 118.564 3.036 RESID 11 (K): HA 4.361 4.361 4.649 -0.288 RESID 11 (K): C 175.940 175.940 175.354 0.586 RESID 11 (K): CA 56.280 56.280 55.297 0.983 RESID 11 (K): CB 33.200 33.200 34.576 -1.376 RESID 11 (K): H 7.280 7.280 7.682 -0.402 RESID 12 (T): N 120.440 120.440 118.796 1.644 RESID 12 (T): HA 5.046 5.046 4.435 0.611 RESID 12 (T): C 174.320 174.320 174.818 -0.498 RESID 12 (T): CA 62.390 62.390 63.335 -0.945 RESID 12 (T): CB 69.910 69.910 69.409 0.501 RESID 12 (T): H 8.650 8.650 8.463 0.187 RESID 13 (I): N 127.110 127.110 126.920 0.190 RESID 13 (I): HA 4.544 4.544 4.316 0.228 RESID 13 (I): C 175.220 175.220 174.849 0.371 RESID 13 (I): CA 59.980 59.980 60.638 -0.658 RESID 13 (I): CB 40.950 40.950 40.271 0.679 RESID 13 (I): H 9.450 9.450 8.578 0.872 RESID 14 (T): N 121.520 121.520 124.614 -3.094 RESID 14 (T): HA 4.964 4.964 5.213 -0.249 RESID 14 (T): C 173.790 173.790 173.835 -0.045 RESID 14 (T): CA 61.940 61.940 62.892 -0.952 RESID 14 (T): CB 69.650 69.650 69.458 0.192 RESID 14 (T): H 8.710 8.710 8.652 0.058 RESID 15 (L): N 124.800 124.800 125.764 -0.964 RESID 15 (L): HA 4.780 4.780 4.796 -0.016 RESID 15 (L): C 174.670 174.670 174.728 -0.058 RESID 15 (L): CA 52.830 52.830 53.753 -0.923 RESID 15 (L): CB 47.070 47.070 46.029 1.042 RESID 15 (L): H 8.710 8.710 8.184 0.526 RESID 16 (E): N 122.160 122.160 122.829 -0.669 RESID 16 (E): HA 4.917 4.917 4.507 0.410 RESID 16 (E): C 175.860 175.860 176.062 -0.202 RESID 16 (E): CA 54.820 54.820 55.605 -0.784 RESID 16 (E): CB 29.450 29.450 29.630 -0.180 RESID 16 (E): H 8.140 8.140 8.607 -0.467 RESID 17 (V): N 117.210 117.210 121.315 -4.105 RESID 17 (V): HA 4.714 4.714 4.746 -0.032 RESID 17 (V): C 174.160 174.160 175.054 -0.894 RESID 17 (V): CA 58.430 58.430 58.626 -0.196 RESID 17 (V): CB 36.400 36.400 35.018 1.382 RESID 17 (V): H 8.900 8.900 8.926 -0.026 RESID 18 (E): N 118.990 118.990 119.478 -0.488 RESID 18 (E): HA 5.079 5.079 4.931 0.148 RESID 18 (E): C 176.160 176.160 175.401 0.759 RESID 18 (E): CA 52.720 52.720 53.070 -0.350 RESID 18 (E): CB 30.310 30.310 30.316 -0.006 RESID 18 (E): H 8.640 8.640 7.935 0.705 RESID 19 (P): HA 4.141 4.141 4.383 -0.242 RESID 19 (P): C 175.310 175.310 178.165 -2.855 RESID 19 (P): CA 65.470 65.470 65.341 0.129 RESID 19 (P): CB 31.950 31.950 32.057 -0.107 RESID 20 (S): N 103.400 103.400 111.803 -8.403 RESID 20 (S): HA 4.370 4.370 4.318 0.052 RESID 20 (S): C 174.660 174.660 174.534 0.126 RESID 20 (S): CA 57.400 57.400 59.014 -1.614 RESID 20 (S): CB 63.370 63.370 62.949 0.421 RESID 20 (S): H 7.040 7.040 8.267 -1.227 RESID 21 (D): N 123.480 123.480 123.855 -0.375 RESID 21 (D): HA 4.695 4.695 4.682 0.013 RESID 21 (D): C 176.360 176.360 175.444 0.916 RESID 21 (D): CA 55.700 55.700 55.240 0.460 RESID 21 (D): CB 40.800 40.800 41.265 -0.465 RESID 21 (D): H 8.030 8.030 7.654 0.376 RESID 22 (T): N 108.800 108.800 111.415 -2.615 RESID 22 (T): HA 4.920 4.920 4.558 0.362 RESID 22 (T): C 176.750 176.750 175.742 1.008 RESID 22 (T): CA 59.690 59.690 61.284 -1.594 RESID 22 (T): CB 71.200 71.200 70.608 0.592 RESID 22 (T): H 7.900 7.900 8.132 -0.232 RESID 23 (I): N 121.190 121.190 122.426 -1.236 RESID 23 (I): HA 3.657 3.657 3.893 -0.236 RESID 23 (I): C 179.040 179.040 177.373 1.667 RESID 23 (I): CA 62.260 62.260 61.367 0.893 RESID 23 (I): CB 34.350 34.350 36.722 -2.372 RESID 23 (I): H 8.560 8.560 8.780 -0.220 RESID 24 (E): N 120.830 120.830 121.931 -1.101 RESID 24 (E): HA 3.917 3.917 3.863 0.054 RESID 24 (E): C 178.640 178.640 178.726 -0.086 RESID 24 (E): CA 60.220 60.220 60.104 0.116 RESID 24 (E): CB 28.280 28.280 29.384 -1.103 RESID 24 (E): H 9.760 9.760 8.523 1.237 RESID 25 (N): N 120.570 120.570 117.927 2.643 RESID 25 (N): HA 4.525 4.525 4.494 0.031 RESID 25 (N): C 178.380 178.380 177.933 0.447 RESID 25 (N): CA 56.060 56.060 56.113 -0.053 RESID 25 (N): CB 38.450 38.450 38.814 -0.364 RESID 25 (N): H 7.920 7.920 7.470 0.450 RESID 26 (V): N 121.710 121.710 120.421 1.289 RESID 26 (V): HA 3.397 3.397 3.797 -0.400 RESID 26 (V): C 177.950 177.950 177.277 0.673 RESID 26 (V): CA 67.660 67.660 64.016 3.644 RESID 26 (V): CB 30.840 30.840 31.638 -0.798 RESID 26 (V): H 8.070 8.070 7.964 0.106 RESID 27 (K): N 118.860 118.860 119.881 -1.021 RESID 27 (K): HA 4.580 4.580 4.245 0.335 RESID 27 (K): C 180.550 180.550 178.727 1.823 RESID 27 (K): CA 59.250 59.250 59.426 -0.176 RESID 27 (K): CB 33.730 33.730 32.303 1.427 RESID 27 (K): H 8.560 8.560 8.338 0.222 RESID 28 (A): N 123.440 123.440 122.044 1.396 RESID 28 (A): HA 4.160 4.160 4.126 0.034 RESID 28 (A): C 180.300 180.300 179.133 1.167 RESID 28 (A): CA 55.370 55.370 54.862 0.508 RESID 28 (A): CB 17.710 17.710 18.378 -0.668 RESID 28 (A): H 8.060 8.060 8.314 -0.254 RESID 29 (K): N 119.940 119.940 119.863 0.077 RESID 29 (K): HA 4.207 4.207 4.027 0.180 RESID 29 (K): C 180.320 180.320 178.939 1.381 RESID 29 (K): CA 59.650 59.650 59.416 0.234 RESID 29 (K): CB 33.290 33.290 32.266 1.024 RESID 29 (K): H 7.850 7.850 7.552 0.298 RESID 30 (I): N 121.080 121.080 120.492 0.588 RESID 30 (I): HA 3.507 3.507 3.548 -0.041 RESID 30 (I): C 178.310 178.310 177.265 1.045 RESID 30 (I): CA 66.150 66.150 65.956 0.194 RESID 30 (I): CB 36.800 36.800 37.667 -0.867 RESID 30 (I): H 8.280 8.280 7.516 0.764 RESID 31 (Q): N 123.490 123.490 119.489 4.001 RESID 31 (Q): HA 3.829 3.829 3.951 -0.122 RESID 31 (Q): C 178.890 178.890 178.140 0.750 RESID 31 (Q): CA 60.000 60.000 59.477 0.523 RESID 31 (Q): CB 27.720 27.720 28.437 -0.717 RESID 31 (Q): H 8.580 8.580 7.763 0.817 RESID 32 (D): N 119.360 119.360 118.828 0.532 RESID 32 (D): HA 4.354 4.354 4.384 -0.030 RESID 32 (D): C 177.250 177.250 178.151 -0.901 RESID 32 (D): CA 57.190 57.190 56.747 0.443 RESID 32 (D): CB 40.580 40.580 40.944 -0.364 RESID 32 (D): H 8.010 8.010 7.902 0.108 RESID 33 (K): N 115.130 115.130 116.042 -0.912 RESID 33 (K): HA 4.337 4.337 4.372 -0.035 RESID 33 (K): C 177.870 177.870 177.025 0.845 RESID 33 (K): CA 58.050 58.050 56.764 1.286 RESID 33 (K): CB 34.170 34.170 34.265 -0.095 RESID 33 (K): H 7.430 7.430 7.707 -0.277 RESID 34 (E): N 113.870 113.870 118.529 -4.659 RESID 34 (E): HA 4.625 4.625 4.440 0.185 RESID 34 (E): C 177.840 177.840 176.408 1.432 RESID 34 (E): CA 55.170 55.170 55.693 -0.523 RESID 34 (E): CB 32.660 32.660 31.287 1.373 RESID 34 (E): H 8.740 8.740 8.366 0.374 RESID 35 (G): N 108.650 108.650 107.777 0.873 RESID 35 (G): C 173.960 173.960 174.764 -0.804 RESID 35 (G): CA 46.080 46.080 45.089 0.991 RESID 35 (G): H 8.530 8.530 7.702 0.828 RESID 36 (I): N 119.880 119.880 121.682 -1.802 RESID 36 (I): HA 4.445 4.445 4.398 0.047 RESID 36 (I): C 173.590 173.590 174.379 -0.789 RESID 36 (I): CA 57.750 57.750 58.021 -0.271 RESID 36 (I): CB 40.580 40.580 37.991 2.589 RESID 36 (I): H 6.150 6.150 7.674 -1.524 RESID 37 (P): HA 4.634 4.634 4.846 -0.212 RESID 37 (P): C 176.940 176.940 175.983 0.957 RESID 37 (P): CA 61.660 61.660 61.536 0.124 RESID 37 (P): CB 31.850 31.850 31.057 0.793 RESID 38 (P): HA 4.117 4.117 4.348 -0.232 RESID 38 (P): C 178.320 178.320 178.008 0.312 RESID 38 (P): CA 66.260 66.260 64.934 1.326 RESID 38 (P): CB 32.890 32.890 31.711 1.179 RESID 39 (D): N 113.380 113.380 117.026 -3.646 RESID 39 (D): HA 4.430 4.430 4.348 0.082 RESID 39 (D): C 177.090 177.090 176.657 0.433 RESID 39 (D): CA 55.640 55.640 56.155 -0.515 RESID 39 (D): CB 39.540 39.540 39.110 0.430 RESID 39 (D): H 8.550 8.550 8.846 -0.296 RESID 40 (Q): N 116.780 116.780 117.417 -0.637 RESID 40 (Q): HA 4.464 4.464 4.510 -0.046 RESID 40 (Q): C 175.380 175.380 174.873 0.507 RESID 40 (Q): CA 55.640 55.640 55.408 0.232 RESID 40 (Q): CB 30.140 30.140 30.113 0.027 RESID 40 (Q): H 7.820 7.820 7.506 0.314 RESID 41 (Q): N 117.720 117.720 119.185 -1.465 RESID 41 (Q): HA 4.244 4.244 4.487 -0.243 RESID 41 (Q): C 176.300 176.300 176.157 0.143 RESID 41 (Q): CA 56.470 56.470 55.472 0.998 RESID 41 (Q): CB 31.650 31.650 29.302 2.348 RESID 41 (Q): H 7.480 7.480 7.372 0.108 RESID 42 (R): N 122.680 122.680 127.794 -5.114 RESID 42 (R): HA 4.500 4.500 4.636 -0.136 RESID 42 (R): C 174.050 174.050 174.621 -0.571 RESID 42 (R): CA 55.050 55.050 54.309 0.741 RESID 42 (R): CB 31.750 31.750 30.765 0.985 RESID 42 (R): H 8.530 8.530 8.292 0.238 RESID 43 (L): N 124.040 124.040 125.673 -1.633 RESID 43 (L): C 175.290 175.290 175.098 0.192 RESID 43 (L): CA 52.980 52.980 54.825 -1.845 RESID 43 (L): CB 45.790 45.790 42.231 3.559 RESID 43 (L): H 8.820 8.820 8.148 0.672 RESID 44 (I): N 121.920 121.920 119.954 1.966 RESID 44 (I): HA 4.992 4.992 4.484 0.508 RESID 44 (I): C 176.060 176.060 173.445 2.615 RESID 44 (I): CA 58.980 58.980 59.149 -0.169 RESID 44 (I): CB 41.420 41.420 41.835 -0.415 RESID 44 (I): H 9.030 9.030 7.496 1.534 RESID 45 (F): N 125.390 125.390 124.355 1.035 RESID 45 (F): HA 5.045 5.045 5.016 0.029 RESID 45 (F): C 174.470 174.470 174.841 -0.371 RESID 45 (F): CA 57.020 57.020 56.261 0.759 RESID 45 (F): CB 43.760 43.760 42.953 0.807 RESID 45 (F): H 8.830 8.830 7.931 0.899 RESID 46 (A): N 132.200 132.200 128.284 3.916 RESID 46 (A): HA 3.690 3.690 3.623 0.067 RESID 46 (A): C 177.290 177.290 177.468 -0.178 RESID 46 (A): CA 52.540 52.540 52.487 0.053 RESID 46 (A): CB 16.570 16.570 16.714 -0.144 RESID 46 (A): H 8.810 8.810 8.584 0.226 RESID 47 (G): N 102.340 102.340 104.038 -1.698 RESID 47 (G): C 173.810 173.810 174.213 -0.403 RESID 47 (G): CA 45.350 45.350 45.004 0.346 RESID 47 (G): H 8.130 8.130 8.404 -0.274 RESID 48 (K): N 121.570 121.570 121.696 -0.126 RESID 48 (K): HA 4.622 4.622 4.555 0.067 RESID 48 (K): C 174.700 174.700 175.678 -0.978 RESID 48 (K): CA 54.550 54.550 54.847 -0.297 RESID 48 (K): CB 34.530 34.530 33.854 0.676 RESID 48 (K): H 7.980 7.980 7.687 0.293 RESID 49 (Q): N 122.410 122.410 125.815 -3.405 RESID 49 (Q): HA 4.560 4.560 4.192 0.368 RESID 49 (Q): C 175.670 175.670 175.930 -0.260 RESID 49 (Q): CA 55.740 55.740 56.000 -0.260 RESID 49 (Q): CB 29.000 29.000 28.961 0.039 RESID 49 (Q): H 8.600 8.600 8.859 -0.259 RESID 50 (L): N 125.520 125.520 126.518 -0.998 RESID 50 (L): HA 4.090 4.090 3.766 0.324 RESID 50 (L): C 176.660 176.660 176.636 0.024 RESID 50 (L): CA 54.240 54.240 55.407 -1.167 RESID 50 (L): CB 41.570 41.570 42.134 -0.564 RESID 50 (L): H 8.530 8.530 7.923 0.607 RESID 51 (E): N 122.940 122.940 121.626 1.314 RESID 51 (E): HA 4.488 4.488 4.548 -0.060 RESID 51 (E): C 175.870 175.870 175.974 -0.104 RESID 51 (E): CA 55.960 55.960 55.015 0.945 RESID 51 (E): CB 31.570 31.570 32.489 -0.919 RESID 51 (E): H 8.400 8.400 8.296 0.104 RESID 52 (D): N 120.030 120.030 125.178 -5.148 RESID 52 (D): HA 4.359 4.359 4.392 -0.033 RESID 52 (D): C 177.330 177.330 177.671 -0.341 RESID 52 (D): CA 56.960 56.960 57.866 -0.906 RESID 52 (D): CB 40.850 40.850 40.947 -0.097 RESID 52 (D): H 8.160 8.160 8.870 -0.710 RESID 53 (G): N 106.660 106.660 103.837 2.823 RESID 53 (G): C 174.870 174.870 174.369 0.501 RESID 53 (G): CA 45.170 45.170 44.967 0.203 RESID 53 (G): H 9.390 9.390 8.173 1.217 RESID 54 (R): N 119.050 119.050 121.056 -2.006 RESID 54 (R): HA 4.695 4.695 4.448 0.247 RESID 54 (R): C 175.350 175.350 175.366 -0.016 RESID 54 (R): CA 54.390 54.390 55.823 -1.433 RESID 54 (R): CB 32.650 32.650 32.044 0.606 RESID 54 (R): H 7.460 7.460 7.833 -0.373 RESID 55 (T): N 108.400 108.400 115.753 -7.353 RESID 55 (T): HA 5.240 5.240 4.796 0.444 RESID 55 (T): C 176.560 176.560 176.309 0.251 RESID 55 (T): CA 59.690 59.690 61.841 -2.151 RESID 55 (T): CB 72.260 72.260 69.733 2.527 RESID 55 (T): H 8.730 8.730 8.285 0.445 RESID 56 (L): N 117.920 117.920 122.786 -4.866 RESID 56 (L): HA 4.060 4.060 3.878 0.182 RESID 56 (L): C 180.810 180.810 178.978 1.832 RESID 56 (L): CA 58.710 58.710 58.589 0.121 RESID 56 (L): CB 40.370 40.370 41.061 -0.691 RESID 56 (L): H 8.140 8.140 8.393 -0.253 RESID 57 (S): N 113.330 113.330 112.315 1.015 RESID 57 (S): HA 4.370 4.370 4.109 0.261 RESID 57 (S): C 178.310 178.310 176.720 1.590 RESID 57 (S): CA 61.080 61.080 61.181 -0.101 RESID 57 (S): CB 62.530 62.530 62.256 0.274 RESID 57 (S): H 8.470 8.470 7.954 0.516 RESID 58 (D): N 124.190 124.190 123.673 0.517 RESID 58 (D): HA 4.296 4.296 4.303 -0.007 RESID 58 (D): C 177.400 177.400 177.166 0.234 RESID 58 (D): CA 57.180 57.180 56.499 0.681 RESID 58 (D): CB 40.100 40.100 40.550 -0.450 RESID 58 (D): H 7.930 7.930 7.904 0.026 RESID 59 (Y): N 115.510 115.510 117.140 -1.630 RESID 59 (Y): HA 4.670 4.670 4.434 0.236 RESID 59 (Y): C 174.700 174.700 175.471 -0.771 RESID 59 (Y): CA 58.250 58.250 58.948 -0.698 RESID 59 (Y): CB 40.070 40.070 37.919 2.151 RESID 59 (Y): H 7.250 7.250 7.347 -0.097 RESID 60 (N): N 115.900 115.900 113.987 1.913 RESID 60 (N): HA 4.355 4.355 4.322 0.033 RESID 60 (N): C 174.340 174.340 174.507 -0.167 RESID 60 (N): CA 54.120 54.120 54.760 -0.640 RESID 60 (N): CB 37.410 37.410 37.355 0.055 RESID 60 (N): H 8.150 8.150 7.659 0.491 RESID 61 (I): N 118.600 118.600 119.903 -1.303 RESID 61 (I): HA 3.393 3.393 3.678 -0.285 RESID 61 (I): C 174.610 174.610 174.790 -0.180 RESID 61 (I): CA 62.420 62.420 62.227 0.193 RESID 61 (I): CB 36.740 36.740 37.570 -0.830 RESID 61 (I): H 7.250 7.250 7.826 -0.576 RESID 62 (Q): N 124.740 124.740 125.915 -1.175 RESID 62 (Q): HA 4.506 4.506 4.632 -0.126 RESID 62 (Q): C 175.970 175.970 175.050 0.920 RESID 62 (Q): CA 53.660 53.660 53.722 -0.062 RESID 62 (Q): CB 31.650 31.650 31.011 0.639 RESID 62 (Q): H 7.610 7.610 7.972 -0.362 RESID 63 (K): N 120.300 120.300 118.436 1.864 RESID 63 (K): HA 4.001 4.001 4.045 -0.044 RESID 63 (K): C 175.810 175.810 176.669 -0.859 RESID 63 (K): CA 57.790 57.790 57.468 0.323 RESID 63 (K): CB 32.650 32.650 32.332 0.318 RESID 63 (K): H 8.490 8.490 8.364 0.126 RESID 64 (E): N 113.950 113.950 118.499 -4.549 RESID 64 (E): HA 3.465 3.465 3.318 0.147 RESID 64 (E): C 175.250 175.250 175.366 -0.116 RESID 64 (E): CA 57.890 57.890 57.466 0.424 RESID 64 (E): CB 25.900 25.900 28.454 -2.554 RESID 64 (E): H 9.280 9.280 8.404 0.876 RESID 65 (S): N 114.730 114.730 113.484 1.246 RESID 65 (S): HA 4.640 4.640 4.402 0.238 RESID 65 (S): C 172.160 172.160 174.021 -1.861 RESID 65 (S): CA 60.890 60.890 59.912 0.978 RESID 65 (S): CB 64.910 64.910 64.002 0.908 RESID 65 (S): H 7.670 7.670 7.267 0.403 RESID 66 (T): N 117.110 117.110 119.435 -2.325 RESID 66 (T): HA 5.270 5.270 5.040 0.230 RESID 66 (T): C 173.950 173.950 173.784 0.166 RESID 66 (T): CA 62.340 62.340 61.832 0.508 RESID 66 (T): CB 70.080 70.080 70.467 -0.387 RESID 66 (T): H 8.730 8.730 8.394 0.336 RESID 67 (L): N 127.110 127.110 127.029 0.081 RESID 67 (L): HA 5.060 5.060 4.862 0.198 RESID 67 (L): C 175.770 175.770 175.163 0.607 RESID 67 (L): CA 53.900 53.900 54.095 -0.195 RESID 67 (L): CB 44.260 44.260 44.180 0.080 RESID 67 (L): H 9.410 9.410 9.269 0.141 RESID 68 (H): N 118.380 118.380 124.192 -5.812 RESID 68 (H): HA 5.240 5.240 4.912 0.328 RESID 68 (H): C 173.150 173.150 174.893 -1.743 RESID 68 (H): CA 55.000 55.000 54.958 0.042 RESID 68 (H): CB 30.530 30.530 29.716 0.814 RESID 68 (H): H 9.230 9.230 8.304 0.926 RESID 69 (L): N 124.460 124.460 127.838 -3.378 RESID 69 (L): HA 5.190 5.190 4.094 1.096 RESID 69 (L): C 175.270 175.270 175.205 0.065 RESID 69 (L): CA 53.890 53.890 55.840 -1.950 RESID 69 (L): CB 44.380 44.380 42.264 2.116 RESID 69 (L): H 8.340 8.340 7.724 0.616 RESID 70 (V): N 126.940 126.940 126.564 0.376 RESID 70 (V): HA 4.350 4.350 4.300 0.050 RESID 70 (V): C 174.000 174.000 175.263 -1.263 RESID 70 (V): CA 60.800 60.800 62.047 -1.247 RESID 70 (V): CB 34.910 34.910 33.083 1.827 RESID 70 (V): H 9.200 9.200 8.401 0.799 RESID 71 (L): N 123.130 123.130 123.449 -0.319 RESID 71 (L): HA 5.060 5.060 4.826 0.234 RESID 71 (L): C 177.830 177.830 176.956 0.874 RESID 71 (L): CA 53.940 53.940 52.388 1.552 RESID 71 (L): CB 42.850 42.850 44.210 -1.360 RESID 71 (L): H 8.120 8.120 8.213 -0.093 RESID 72 (R): N 123.490 123.490 120.590 2.900 RESID 72 (R): HA 4.301 4.301 4.241 0.060 RESID 72 (R): C 175.350 175.350 175.027 0.323 RESID 72 (R): CA 55.610 55.610 56.739 -1.129 RESID 72 (R): CB 31.350 31.350 30.665 0.685 RESID 72 (R): H 8.580 8.580 8.470 0.110 N HA C CA CB H RESID 3 (I): -0.159 -0.278 -1.768 0.489 0.498 0.087 RESID 4 (F): -3.138 0.530 0.220 0.904 1.426 0.368 RESID 5 (V): -4.085 0.228 -0.771 -1.017 1.846 -0.057 RESID 6 (K): -1.910 0.845 0.264 -1.290 1.429 -0.031 RESID 7 (T): -1.297 0.747 1.682 -0.701 1.150 0.691 RESID 8 (L): 1.479 -0.326 1.806 1.073 -0.580 0.500 RESID 9 (T): -2.684 -0.033 0.148 -0.141 0.175 0.035 RESID 10 (G): -2.306 ----- 0.550 0.423 ----- -0.866 RESID 11 (K): 3.036 -0.288 0.586 0.983 -1.376 -0.402 RESID 12 (T): 1.644 0.611 -0.498 -0.945 0.501 0.187 RESID 13 (I): 0.190 0.228 0.371 -0.658 0.679 0.872 RESID 14 (T): -3.094 -0.249 -0.045 -0.952 0.192 0.058 RESID 15 (L): -0.964 -0.016 -0.058 -0.923 1.042 0.526 RESID 16 (E): -0.669 0.410 -0.202 -0.784 -0.180 -0.467 RESID 17 (V): -4.105 -0.032 -0.894 -0.196 1.382 -0.026 RESID 18 (E): -0.488 0.148 0.759 -0.350 -0.006 0.705 RESID 19 (P): ----- -0.242 -2.855 0.129 -0.107 ----- RESID 20 (S): -8.403 0.052 0.126 -1.614 0.421 -1.227 RESID 21 (D): -0.375 0.013 0.916 0.460 -0.465 0.376 RESID 22 (T): -2.615 0.362 1.008 -1.594 0.592 -0.232 RESID 23 (I): -1.236 -0.236 1.667 0.893 -2.372 -0.220 RESID 24 (E): -1.101 0.054 -0.086 0.116 -1.103 1.237 RESID 25 (N): 2.643 0.031 0.447 -0.053 -0.364 0.450 RESID 26 (V): 1.289 -0.400 0.673 3.644 -0.798 0.106 RESID 27 (K): -1.021 0.335 1.823 -0.176 1.427 0.222 RESID 28 (A): 1.396 0.034 1.167 0.508 -0.668 -0.254 RESID 29 (K): 0.077 0.180 1.381 0.234 1.024 0.298 RESID 30 (I): 0.588 -0.041 1.045 0.194 -0.867 0.764 RESID 31 (Q): 4.001 -0.122 0.750 0.523 -0.717 0.817 RESID 32 (D): 0.532 -0.030 -0.901 0.443 -0.364 0.108 RESID 33 (K): -0.912 -0.035 0.845 1.286 -0.095 -0.277 RESID 34 (E): -4.659 0.185 1.432 -0.523 1.373 0.374 RESID 35 (G): 0.873 ----- -0.804 0.991 ----- 0.828 RESID 36 (I): -1.802 0.047 -0.789 -0.271 2.589 -1.524 RESID 37 (P): ----- -0.212 0.957 0.124 0.793 ----- RESID 38 (P): ----- -0.232 0.312 1.326 1.179 ----- RESID 39 (D): -3.646 0.082 0.433 -0.515 0.430 -0.296 RESID 40 (Q): -0.637 -0.046 0.507 0.232 0.027 0.314 RESID 41 (Q): -1.465 -0.243 0.143 0.998 2.348 0.108 RESID 42 (R): -5.114 -0.136 -0.571 0.741 0.985 0.238 RESID 43 (L): -1.633 ----- 0.192 -1.845 3.559 0.672 RESID 44 (I): 1.966 0.508 2.615 -0.169 -0.415 1.534 RESID 45 (F): 1.035 0.029 -0.371 0.759 0.807 0.899 RESID 46 (A): 3.916 0.067 -0.178 0.053 -0.144 0.226 RESID 47 (G): -1.698 ----- -0.403 0.346 ----- -0.274 RESID 48 (K): -0.126 0.067 -0.978 -0.297 0.676 0.293 RESID 49 (Q): -3.405 0.368 -0.260 -0.260 0.039 -0.259 RESID 50 (L): -0.998 0.324 0.024 -1.167 -0.564 0.607 RESID 51 (E): 1.314 -0.060 -0.104 0.945 -0.919 0.104 RESID 52 (D): -5.148 -0.033 -0.341 -0.906 -0.097 -0.710 RESID 53 (G): 2.823 ----- 0.501 0.203 ----- 1.217 RESID 54 (R): -2.006 0.247 -0.016 -1.433 0.606 -0.373 RESID 55 (T): -7.353 0.444 0.251 -2.151 2.527 0.445 RESID 56 (L): -4.866 0.182 1.832 0.121 -0.691 -0.253 RESID 57 (S): 1.015 0.261 1.590 -0.101 0.274 0.516 RESID 58 (D): 0.517 -0.007 0.234 0.681 -0.450 0.026 RESID 59 (Y): -1.630 0.236 -0.771 -0.698 2.151 -0.097 RESID 60 (N): 1.913 0.033 -0.167 -0.640 0.055 0.491 RESID 61 (I): -1.303 -0.285 -0.180 0.193 -0.830 -0.576 RESID 62 (Q): -1.175 -0.126 0.920 -0.062 0.639 -0.362 RESID 63 (K): 1.864 -0.044 -0.859 0.323 0.318 0.126 RESID 64 (E): -4.549 0.147 -0.116 0.424 -2.554 0.876 RESID 65 (S): 1.246 0.238 -1.861 0.978 0.908 0.403 RESID 66 (T): -2.325 0.230 0.166 0.508 -0.387 0.336 RESID 67 (L): 0.081 0.198 0.607 -0.195 0.080 0.141 RESID 68 (H): -5.812 0.328 -1.743 0.042 0.814 0.926 RESID 69 (L): -3.378 1.096 0.065 -1.950 2.116 0.616 RESID 70 (V): 0.376 0.050 -1.263 -1.247 1.827 0.799 RESID 71 (L): -0.319 0.234 0.874 1.552 -1.360 -0.093 RESID 72 (R): 2.900 0.060 0.323 -1.129 0.685 0.110 DATA CS_STAT_INFO N RMS: 2.764 ppm Count: 68 Average Difference: 0.956 +/- 2.613 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 74 Average Difference: -0.120 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.974 ppm Count: 71 Average Difference: -0.183 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 0.951 ppm Count: 71 Average Difference: 0.056 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 67 Average Difference: -0.369 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 68 Average Difference: -0.195 +/- 0.550 ppm ############################################################################ For conformer 122: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.945 1.275 RESID 2 (Q): HA 5.249 5.249 5.256 -0.007 RESID 2 (Q): C 175.920 175.920 174.931 0.989 RESID 2 (Q): CA 55.080 55.080 54.080 1.000 RESID 2 (Q): CB 30.760 30.760 31.635 -0.875 RESID 2 (Q): H 8.900 8.900 8.248 0.652 RESID 3 (I): N 115.340 115.340 115.483 -0.143 RESID 3 (I): HA 4.213 4.213 4.211 0.002 RESID 3 (I): C 172.450 172.450 173.388 -0.938 RESID 3 (I): CA 59.570 59.570 59.638 -0.068 RESID 3 (I): CB 42.210 42.210 41.508 0.702 RESID 3 (I): H 8.320 8.320 7.796 0.524 RESID 4 (F): N 118.110 118.110 120.033 -1.923 RESID 4 (F): HA 5.630 5.630 5.279 0.351 RESID 4 (F): C 175.320 175.320 175.344 -0.024 RESID 4 (F): CA 55.210 55.210 55.255 -0.045 RESID 4 (F): CB 41.480 41.480 41.728 -0.249 RESID 4 (F): H 8.610 8.610 7.808 0.802 RESID 5 (V): N 121.000 121.000 122.735 -1.735 RESID 5 (V): HA 4.725 4.725 4.784 -0.059 RESID 5 (V): C 174.870 174.870 175.147 -0.277 RESID 5 (V): CA 60.620 60.620 61.246 -0.626 RESID 5 (V): CB 34.230 34.230 33.391 0.840 RESID 5 (V): H 9.300 9.300 8.453 0.847 RESID 6 (K): N 127.520 127.520 130.139 -2.619 RESID 6 (K): HA 5.367 5.367 4.799 0.568 RESID 6 (K): C 177.140 177.140 176.915 0.225 RESID 6 (K): CA 54.520 54.520 54.611 -0.091 RESID 6 (K): CB 35.050 35.050 32.337 2.713 RESID 6 (K): H 8.820 8.820 8.861 -0.041 RESID 7 (T): N 115.400 115.400 119.665 -4.265 RESID 7 (T): HA 4.970 4.970 4.209 0.761 RESID 7 (T): C 176.910 176.910 174.876 2.034 RESID 7 (T): CA 60.470 60.470 61.670 -1.200 RESID 7 (T): CB 70.630 70.630 69.573 1.057 RESID 7 (T): H 8.730 8.730 8.056 0.674 RESID 8 (L): N 121.330 121.330 120.575 0.755 RESID 8 (L): HA 4.310 4.310 4.329 -0.019 RESID 8 (L): C 178.800 178.800 177.857 0.943 RESID 8 (L): CA 57.580 57.580 57.123 0.457 RESID 8 (L): CB 41.970 41.970 42.120 -0.150 RESID 8 (L): H 9.100 9.100 8.538 0.562 RESID 9 (T): N 105.590 105.590 106.117 -0.527 RESID 9 (T): HA 4.428 4.428 4.280 0.148 RESID 9 (T): C 175.520 175.520 175.719 -0.199 RESID 9 (T): CA 61.400 61.400 61.937 -0.537 RESID 9 (T): CB 69.140 69.140 69.198 -0.058 RESID 9 (T): H 7.630 7.630 7.650 -0.020 RESID 10 (G): N 108.890 108.890 111.017 -2.127 RESID 10 (G): C 174.070 174.070 174.137 -0.067 RESID 10 (G): CA 45.460 45.460 44.813 0.647 RESID 10 (G): H 7.810 7.810 7.679 0.131 RESID 11 (K): N 121.600 121.600 121.260 0.340 RESID 11 (K): HA 4.361 4.361 4.292 0.069 RESID 11 (K): C 175.940 175.940 175.265 0.675 RESID 11 (K): CA 56.280 56.280 56.656 -0.376 RESID 11 (K): CB 33.200 33.200 33.683 -0.483 RESID 11 (K): H 7.280 7.280 7.483 -0.203 RESID 12 (T): N 120.440 120.440 115.912 4.528 RESID 12 (T): HA 5.046 5.046 4.921 0.125 RESID 12 (T): C 174.320 174.320 174.925 -0.605 RESID 12 (T): CA 62.390 62.390 61.074 1.316 RESID 12 (T): CB 69.910 69.910 69.417 0.493 RESID 12 (T): H 8.650 8.650 8.238 0.412 RESID 13 (I): N 127.110 127.110 127.809 -0.699 RESID 13 (I): HA 4.544 4.544 4.422 0.122 RESID 13 (I): C 175.220 175.220 176.020 -0.800 RESID 13 (I): CA 59.980 59.980 61.033 -1.053 RESID 13 (I): CB 40.950 40.950 39.291 1.659 RESID 13 (I): H 9.450 9.450 8.368 1.082 RESID 14 (T): N 121.520 121.520 121.998 -0.478 RESID 14 (T): HA 4.964 4.964 5.067 -0.103 RESID 14 (T): C 173.790 173.790 173.781 0.009 RESID 14 (T): CA 61.940 61.940 61.523 0.417 RESID 14 (T): CB 69.650 69.650 70.067 -0.417 RESID 14 (T): H 8.710 8.710 8.318 0.392 RESID 15 (L): N 124.800 124.800 126.596 -1.796 RESID 15 (L): HA 4.780 4.780 4.800 -0.020 RESID 15 (L): C 174.670 174.670 175.350 -0.680 RESID 15 (L): CA 52.830 52.830 53.463 -0.633 RESID 15 (L): CB 47.070 47.070 44.495 2.575 RESID 15 (L): H 8.710 8.710 8.502 0.208 RESID 16 (E): N 122.160 122.160 123.075 -0.915 RESID 16 (E): HA 4.917 4.917 4.484 0.433 RESID 16 (E): C 175.860 175.860 175.649 0.211 RESID 16 (E): CA 54.820 54.820 55.631 -0.811 RESID 16 (E): CB 29.450 29.450 29.668 -0.218 RESID 16 (E): H 8.140 8.140 8.614 -0.474 RESID 17 (V): N 117.210 117.210 121.377 -4.167 RESID 17 (V): HA 4.714 4.714 4.554 0.160 RESID 17 (V): C 174.160 174.160 174.606 -0.446 RESID 17 (V): CA 58.430 58.430 59.033 -0.603 RESID 17 (V): CB 36.400 36.400 34.998 1.402 RESID 17 (V): H 8.900 8.900 8.912 -0.012 RESID 18 (E): N 118.990 118.990 118.680 0.310 RESID 18 (E): HA 5.079 5.079 4.815 0.264 RESID 18 (E): C 176.160 176.160 175.037 1.123 RESID 18 (E): CA 52.720 52.720 53.346 -0.626 RESID 18 (E): CB 30.310 30.310 31.569 -1.259 RESID 18 (E): H 8.640 8.640 8.428 0.212 RESID 19 (P): HA 4.141 4.141 4.322 -0.181 RESID 19 (P): C 175.310 175.310 177.539 -2.229 RESID 19 (P): CA 65.470 65.470 65.510 -0.040 RESID 19 (P): CB 31.950 31.950 32.127 -0.177 RESID 20 (S): N 103.400 103.400 109.663 -6.263 RESID 20 (S): HA 4.370 4.370 4.400 -0.030 RESID 20 (S): C 174.660 174.660 174.131 0.529 RESID 20 (S): CA 57.400 57.400 59.000 -1.600 RESID 20 (S): CB 63.370 63.370 63.158 0.212 RESID 20 (S): H 7.040 7.040 7.961 -0.921 RESID 21 (D): N 123.480 123.480 123.641 -0.161 RESID 21 (D): HA 4.695 4.695 4.584 0.111 RESID 21 (D): C 176.360 176.360 175.801 0.559 RESID 21 (D): CA 55.700 55.700 55.497 0.203 RESID 21 (D): CB 40.800 40.800 41.304 -0.504 RESID 21 (D): H 8.030 8.030 7.909 0.121 RESID 22 (T): N 108.800 108.800 112.634 -3.834 RESID 22 (T): HA 4.920 4.920 4.441 0.479 RESID 22 (T): C 176.750 176.750 175.423 1.327 RESID 22 (T): CA 59.690 59.690 61.493 -1.803 RESID 22 (T): CB 71.200 71.200 70.473 0.727 RESID 22 (T): H 7.900 7.900 8.315 -0.415 RESID 23 (I): N 121.190 121.190 122.694 -1.504 RESID 23 (I): HA 3.657 3.657 3.813 -0.156 RESID 23 (I): C 179.040 179.040 177.674 1.366 RESID 23 (I): CA 62.260 62.260 62.636 -0.376 RESID 23 (I): CB 34.350 34.350 36.662 -2.312 RESID 23 (I): H 8.560 8.560 8.898 -0.338 RESID 24 (E): N 120.830 120.830 120.511 0.319 RESID 24 (E): HA 3.917 3.917 3.874 0.043 RESID 24 (E): C 178.640 178.640 178.213 0.427 RESID 24 (E): CA 60.220 60.220 60.051 0.169 RESID 24 (E): CB 28.280 28.280 29.473 -1.193 RESID 24 (E): H 9.760 9.760 8.525 1.235 RESID 25 (N): N 120.570 120.570 117.887 2.683 RESID 25 (N): HA 4.525 4.525 4.530 -0.005 RESID 25 (N): C 178.380 178.380 177.920 0.460 RESID 25 (N): CA 56.060 56.060 55.779 0.281 RESID 25 (N): CB 38.450 38.450 38.726 -0.276 RESID 25 (N): H 7.920 7.920 7.520 0.400 RESID 26 (V): N 121.710 121.710 121.363 0.347 RESID 26 (V): HA 3.397 3.397 3.718 -0.321 RESID 26 (V): C 177.950 177.950 177.301 0.649 RESID 26 (V): CA 67.660 67.660 64.720 2.940 RESID 26 (V): CB 30.840 30.840 31.789 -0.949 RESID 26 (V): H 8.070 8.070 7.743 0.327 RESID 27 (K): N 118.860 118.860 120.151 -1.291 RESID 27 (K): HA 4.580 4.580 4.016 0.564 RESID 27 (K): C 180.550 180.550 178.858 1.692 RESID 27 (K): CA 59.250 59.250 60.037 -0.787 RESID 27 (K): CB 33.730 33.730 32.308 1.422 RESID 27 (K): H 8.560 8.560 7.695 0.865 RESID 28 (A): N 123.440 123.440 120.901 2.539 RESID 28 (A): HA 4.160 4.160 3.970 0.190 RESID 28 (A): C 180.300 180.300 179.139 1.161 RESID 28 (A): CA 55.370 55.370 55.577 -0.207 RESID 28 (A): CB 17.710 17.710 18.349 -0.639 RESID 28 (A): H 8.060 8.060 7.914 0.146 RESID 29 (K): N 119.940 119.940 119.004 0.936 RESID 29 (K): HA 4.207 4.207 4.038 0.169 RESID 29 (K): C 180.320 180.320 179.014 1.306 RESID 29 (K): CA 59.650 59.650 59.214 0.436 RESID 29 (K): CB 33.290 33.290 32.271 1.019 RESID 29 (K): H 7.850 7.850 7.382 0.468 RESID 30 (I): N 121.080 121.080 120.517 0.563 RESID 30 (I): HA 3.507 3.507 3.605 -0.098 RESID 30 (I): C 178.310 178.310 177.461 0.849 RESID 30 (I): CA 66.150 66.150 65.461 0.689 RESID 30 (I): CB 36.800 36.800 37.653 -0.853 RESID 30 (I): H 8.280 8.280 8.199 0.081 RESID 31 (Q): N 123.490 123.490 121.121 2.369 RESID 31 (Q): HA 3.829 3.829 3.976 -0.147 RESID 31 (Q): C 178.890 178.890 178.141 0.749 RESID 31 (Q): CA 60.000 60.000 59.391 0.609 RESID 31 (Q): CB 27.720 27.720 28.498 -0.778 RESID 31 (Q): H 8.580 8.580 8.417 0.163 RESID 32 (D): N 119.360 119.360 119.043 0.317 RESID 32 (D): HA 4.354 4.354 4.319 0.035 RESID 32 (D): C 177.250 177.250 177.898 -0.648 RESID 32 (D): CA 57.190 57.190 57.049 0.141 RESID 32 (D): CB 40.580 40.580 40.702 -0.121 RESID 32 (D): H 8.010 8.010 8.086 -0.076 RESID 33 (K): N 115.130 115.130 116.470 -1.340 RESID 33 (K): HA 4.337 4.337 4.386 -0.049 RESID 33 (K): C 177.870 177.870 178.021 -0.151 RESID 33 (K): CA 58.050 58.050 57.546 0.504 RESID 33 (K): CB 34.170 34.170 33.297 0.873 RESID 33 (K): H 7.430 7.430 7.519 -0.089 RESID 34 (E): N 113.870 113.870 115.396 -1.526 RESID 34 (E): HA 4.625 4.625 4.520 0.105 RESID 34 (E): C 177.840 177.840 177.668 0.172 RESID 34 (E): CA 55.170 55.170 55.581 -0.411 RESID 34 (E): CB 32.660 32.660 31.624 1.036 RESID 34 (E): H 8.740 8.740 7.844 0.896 RESID 35 (G): N 108.650 108.650 109.453 -0.803 RESID 35 (G): C 173.960 173.960 175.020 -1.060 RESID 35 (G): CA 46.080 46.080 46.021 0.059 RESID 35 (G): H 8.530 8.530 8.367 0.163 RESID 36 (I): N 119.880 119.880 118.403 1.477 RESID 36 (I): HA 4.445 4.445 4.230 0.215 RESID 36 (I): C 173.590 173.590 174.316 -0.726 RESID 36 (I): CA 57.750 57.750 58.726 -0.976 RESID 36 (I): CB 40.580 40.580 37.287 3.293 RESID 36 (I): H 6.150 6.150 7.598 -1.448 RESID 37 (P): HA 4.634 4.634 4.932 -0.298 RESID 37 (P): C 176.940 176.940 176.146 0.794 RESID 37 (P): CA 61.660 61.660 61.180 0.480 RESID 37 (P): CB 31.850 31.850 31.357 0.493 RESID 38 (P): HA 4.117 4.117 4.315 -0.198 RESID 38 (P): C 178.320 178.320 177.667 0.653 RESID 38 (P): CA 66.260 66.260 65.188 1.072 RESID 38 (P): CB 32.890 32.890 31.718 1.172 RESID 39 (D): N 113.380 113.380 117.683 -4.303 RESID 39 (D): HA 4.430 4.430 4.365 0.065 RESID 39 (D): C 177.090 177.090 177.893 -0.803 RESID 39 (D): CA 55.640 55.640 56.915 -1.275 RESID 39 (D): CB 39.540 39.540 40.234 -0.694 RESID 39 (D): H 8.550 8.550 8.843 -0.293 RESID 40 (Q): N 116.780 116.780 118.723 -1.943 RESID 40 (Q): HA 4.464 4.464 4.389 0.075 RESID 40 (Q): C 175.380 175.380 176.942 -1.562 RESID 40 (Q): CA 55.640 55.640 57.381 -1.741 RESID 40 (Q): CB 30.140 30.140 29.475 0.665 RESID 40 (Q): H 7.820 7.820 7.537 0.283 RESID 41 (Q): N 117.720 117.720 119.326 -1.606 RESID 41 (Q): HA 4.244 4.244 4.102 0.142 RESID 41 (Q): C 176.300 176.300 175.065 1.235 RESID 41 (Q): CA 56.470 56.470 57.273 -0.803 RESID 41 (Q): CB 31.650 31.650 29.095 2.555 RESID 41 (Q): H 7.480 7.480 7.522 -0.042 RESID 42 (R): N 122.680 122.680 125.144 -2.464 RESID 42 (R): HA 4.500 4.500 4.621 -0.121 RESID 42 (R): C 174.050 174.050 174.920 -0.870 RESID 42 (R): CA 55.050 55.050 54.872 0.178 RESID 42 (R): CB 31.750 31.750 31.626 0.124 RESID 42 (R): H 8.530 8.530 7.997 0.533 RESID 43 (L): N 124.040 124.040 127.965 -3.925 RESID 43 (L): C 175.290 175.290 176.148 -0.858 RESID 43 (L): CA 52.980 52.980 56.148 -3.168 RESID 43 (L): CB 45.790 45.790 42.228 3.562 RESID 43 (L): H 8.820 8.820 8.720 0.100 RESID 44 (I): N 121.920 121.920 122.030 -0.110 RESID 44 (I): HA 4.992 4.992 4.892 0.100 RESID 44 (I): C 176.060 176.060 174.824 1.236 RESID 44 (I): CA 58.980 58.980 59.041 -0.061 RESID 44 (I): CB 41.420 41.420 40.471 0.949 RESID 44 (I): H 9.030 9.030 8.685 0.345 RESID 45 (F): N 125.390 125.390 126.206 -0.816 RESID 45 (F): HA 5.045 5.045 4.839 0.206 RESID 45 (F): C 174.470 174.470 174.059 0.411 RESID 45 (F): CA 57.020 57.020 56.999 0.021 RESID 45 (F): CB 43.760 43.760 42.334 1.426 RESID 45 (F): H 8.830 8.830 8.886 -0.056 RESID 46 (A): N 132.200 132.200 130.978 1.222 RESID 46 (A): HA 3.690 3.690 3.718 -0.028 RESID 46 (A): C 177.290 177.290 177.405 -0.115 RESID 46 (A): CA 52.540 52.540 52.791 -0.251 RESID 46 (A): CB 16.570 16.570 16.487 0.083 RESID 46 (A): H 8.810 8.810 8.688 0.122 RESID 47 (G): N 102.340 102.340 103.154 -0.814 RESID 47 (G): C 173.810 173.810 174.269 -0.459 RESID 47 (G): CA 45.350 45.350 45.090 0.259 RESID 47 (G): H 8.130 8.130 8.428 -0.298 RESID 48 (K): N 121.570 121.570 121.696 -0.126 RESID 48 (K): HA 4.622 4.622 4.662 -0.040 RESID 48 (K): C 174.700 174.700 175.401 -0.701 RESID 48 (K): CA 54.550 54.550 54.159 0.391 RESID 48 (K): CB 34.530 34.530 33.566 0.964 RESID 48 (K): H 7.980 7.980 7.982 -0.002 RESID 49 (Q): N 122.410 122.410 123.192 -0.782 RESID 49 (Q): HA 4.560 4.560 4.680 -0.120 RESID 49 (Q): C 175.670 175.670 175.749 -0.079 RESID 49 (Q): CA 55.740 55.740 55.565 0.175 RESID 49 (Q): CB 29.000 29.000 29.569 -0.569 RESID 49 (Q): H 8.600 8.600 8.543 0.057 RESID 50 (L): N 125.520 125.520 125.488 0.032 RESID 50 (L): HA 4.090 4.090 4.235 -0.145 RESID 50 (L): C 176.660 176.660 176.111 0.549 RESID 50 (L): CA 54.240 54.240 54.056 0.184 RESID 50 (L): CB 41.570 41.570 42.304 -0.734 RESID 50 (L): H 8.530 8.530 8.583 -0.053 RESID 51 (E): N 122.940 122.940 124.906 -1.966 RESID 51 (E): HA 4.488 4.488 4.423 0.065 RESID 51 (E): C 175.870 175.870 176.596 -0.726 RESID 51 (E): CA 55.960 55.960 55.624 0.336 RESID 51 (E): CB 31.570 31.570 31.257 0.313 RESID 51 (E): H 8.400 8.400 8.516 -0.116 RESID 52 (D): N 120.030 120.030 126.937 -6.907 RESID 52 (D): HA 4.359 4.359 4.550 -0.191 RESID 52 (D): C 177.330 177.330 177.584 -0.254 RESID 52 (D): CA 56.960 56.960 56.898 0.062 RESID 52 (D): CB 40.850 40.850 41.076 -0.226 RESID 52 (D): H 8.160 8.160 8.947 -0.787 RESID 53 (G): N 106.660 106.660 105.744 0.916 RESID 53 (G): C 174.870 174.870 174.875 -0.005 RESID 53 (G): CA 45.170 45.170 45.206 -0.036 RESID 53 (G): H 9.390 9.390 8.252 1.138 RESID 54 (R): N 119.050 119.050 120.555 -1.505 RESID 54 (R): HA 4.695 4.695 4.561 0.134 RESID 54 (R): C 175.350 175.350 176.135 -0.785 RESID 54 (R): CA 54.390 54.390 55.076 -0.686 RESID 54 (R): CB 32.650 32.650 31.738 0.913 RESID 54 (R): H 7.460 7.460 7.750 -0.290 RESID 55 (T): N 108.400 108.400 112.221 -3.821 RESID 55 (T): HA 5.240 5.240 4.803 0.437 RESID 55 (T): C 176.560 176.560 176.181 0.379 RESID 55 (T): CA 59.690 59.690 60.338 -0.648 RESID 55 (T): CB 72.260 72.260 71.100 1.160 RESID 55 (T): H 8.730 8.730 8.880 -0.150 RESID 56 (L): N 117.920 117.920 120.179 -2.259 RESID 56 (L): HA 4.060 4.060 4.064 -0.004 RESID 56 (L): C 180.810 180.810 179.106 1.704 RESID 56 (L): CA 58.710 58.710 58.668 0.042 RESID 56 (L): CB 40.370 40.370 41.529 -1.159 RESID 56 (L): H 8.140 8.140 8.086 0.054 RESID 57 (S): N 113.330 113.330 111.888 1.442 RESID 57 (S): HA 4.370 4.370 4.350 0.020 RESID 57 (S): C 178.310 178.310 175.574 2.736 RESID 57 (S): CA 61.080 61.080 59.843 1.237 RESID 57 (S): CB 62.530 62.530 62.401 0.129 RESID 57 (S): H 8.470 8.470 7.889 0.581 RESID 58 (D): N 124.190 124.190 121.779 2.411 RESID 58 (D): HA 4.296 4.296 4.294 0.002 RESID 58 (D): C 177.400 177.400 177.366 0.034 RESID 58 (D): CA 57.180 57.180 56.516 0.664 RESID 58 (D): CB 40.100 40.100 40.255 -0.155 RESID 58 (D): H 7.930 7.930 7.651 0.279 RESID 59 (Y): N 115.510 115.510 115.589 -0.079 RESID 59 (Y): HA 4.670 4.670 4.598 0.072 RESID 59 (Y): C 174.700 174.700 175.631 -0.931 RESID 59 (Y): CA 58.250 58.250 57.942 0.308 RESID 59 (Y): CB 40.070 40.070 38.705 1.365 RESID 59 (Y): H 7.250 7.250 7.279 -0.029 RESID 60 (N): N 115.900 115.900 116.395 -0.495 RESID 60 (N): HA 4.355 4.355 4.405 -0.050 RESID 60 (N): C 174.340 174.340 174.879 -0.539 RESID 60 (N): CA 54.120 54.120 53.871 0.249 RESID 60 (N): CB 37.410 37.410 37.661 -0.251 RESID 60 (N): H 8.150 8.150 7.753 0.397 RESID 61 (I): N 118.600 118.600 121.013 -2.413 RESID 61 (I): HA 3.393 3.393 3.595 -0.202 RESID 61 (I): C 174.610 174.610 174.636 -0.026 RESID 61 (I): CA 62.420 62.420 61.938 0.482 RESID 61 (I): CB 36.740 36.740 35.545 1.195 RESID 61 (I): H 7.250 7.250 7.992 -0.742 RESID 62 (Q): N 124.740 124.740 124.836 -0.096 RESID 62 (Q): HA 4.506 4.506 4.507 -0.001 RESID 62 (Q): C 175.970 175.970 175.560 0.410 RESID 62 (Q): CA 53.660 53.660 53.709 -0.049 RESID 62 (Q): CB 31.650 31.650 30.969 0.681 RESID 62 (Q): H 7.610 7.610 7.636 -0.026 RESID 63 (K): N 120.300 120.300 123.075 -2.775 RESID 63 (K): HA 4.001 4.001 3.798 0.203 RESID 63 (K): C 175.810 175.810 177.462 -1.652 RESID 63 (K): CA 57.790 57.790 58.313 -0.523 RESID 63 (K): CB 32.650 32.650 32.380 0.270 RESID 63 (K): H 8.490 8.490 8.806 -0.316 RESID 64 (E): N 113.950 113.950 121.372 -7.422 RESID 64 (E): HA 3.465 3.465 3.532 -0.067 RESID 64 (E): C 175.250 175.250 175.257 -0.007 RESID 64 (E): CA 57.890 57.890 57.608 0.282 RESID 64 (E): CB 25.900 25.900 28.887 -2.987 RESID 64 (E): H 9.280 9.280 8.604 0.676 RESID 65 (S): N 114.730 114.730 115.737 -1.007 RESID 65 (S): HA 4.640 4.640 4.450 0.190 RESID 65 (S): C 172.160 172.160 174.527 -2.367 RESID 65 (S): CA 60.890 60.890 59.736 1.154 RESID 65 (S): CB 64.910 64.910 63.434 1.476 RESID 65 (S): H 7.670 7.670 7.549 0.121 RESID 66 (T): N 117.110 117.110 122.050 -4.940 RESID 66 (T): HA 5.270 5.270 4.646 0.624 RESID 66 (T): C 173.950 173.950 174.869 -0.919 RESID 66 (T): CA 62.340 62.340 63.703 -1.363 RESID 66 (T): CB 70.080 70.080 69.431 0.648 RESID 66 (T): H 8.730 8.730 8.423 0.307 RESID 67 (L): N 127.110 127.110 128.930 -1.820 RESID 67 (L): HA 5.060 5.060 4.605 0.455 RESID 67 (L): C 175.770 175.770 175.818 -0.048 RESID 67 (L): CA 53.900 53.900 54.337 -0.437 RESID 67 (L): CB 44.260 44.260 43.681 0.579 RESID 67 (L): H 9.410 9.410 9.134 0.276 RESID 68 (H): N 118.380 118.380 120.261 -1.881 RESID 68 (H): HA 5.240 5.240 5.694 -0.454 RESID 68 (H): C 173.150 173.150 174.168 -1.018 RESID 68 (H): CA 55.000 55.000 54.287 0.713 RESID 68 (H): CB 30.530 30.530 34.306 -3.776 RESID 68 (H): H 9.230 9.230 8.464 0.766 RESID 69 (L): N 124.460 124.460 120.592 3.868 RESID 69 (L): HA 5.190 5.190 5.212 -0.022 RESID 69 (L): C 175.270 175.270 174.249 1.021 RESID 69 (L): CA 53.890 53.890 54.874 -0.984 RESID 69 (L): CB 44.380 44.380 46.196 -1.816 RESID 69 (L): H 8.340 8.340 8.547 -0.207 RESID 70 (V): N 126.940 126.940 122.181 4.759 RESID 70 (V): HA 4.350 4.350 4.491 -0.141 RESID 70 (V): C 174.000 174.000 174.379 -0.379 RESID 70 (V): CA 60.800 60.800 60.087 0.713 RESID 70 (V): CB 34.910 34.910 35.517 -0.607 RESID 70 (V): H 9.200 9.200 8.052 1.148 RESID 71 (L): N 123.130 123.130 123.214 -0.084 RESID 71 (L): HA 5.060 5.060 5.090 -0.030 RESID 71 (L): C 177.830 177.830 177.049 0.781 RESID 71 (L): CA 53.940 53.940 53.510 0.430 RESID 71 (L): CB 42.850 42.850 42.839 0.011 RESID 71 (L): H 8.120 8.120 8.311 -0.191 RESID 72 (R): N 123.490 123.490 125.559 -2.069 RESID 72 (R): HA 4.301 4.301 4.541 -0.240 RESID 72 (R): C 175.350 175.350 175.936 -0.586 RESID 72 (R): CA 55.610 55.610 55.345 0.265 RESID 72 (R): CB 31.350 31.350 30.023 1.327 RESID 72 (R): H 8.580 8.580 8.616 -0.036 N HA C CA CB H RESID 3 (I): -0.143 0.002 -0.938 -0.068 0.702 0.524 RESID 4 (F): -1.923 0.351 -0.024 -0.045 -0.249 0.802 RESID 5 (V): -1.735 -0.059 -0.277 -0.626 0.840 0.847 RESID 6 (K): -2.619 0.568 0.225 -0.091 2.713 -0.041 RESID 7 (T): -4.265 0.761 2.034 -1.200 1.057 0.674 RESID 8 (L): 0.755 -0.019 0.943 0.457 -0.150 0.562 RESID 9 (T): -0.527 0.148 -0.199 -0.537 -0.058 -0.020 RESID 10 (G): -2.127 ----- -0.067 0.647 ----- 0.131 RESID 11 (K): 0.340 0.069 0.675 -0.376 -0.483 -0.203 RESID 12 (T): 4.528 0.125 -0.605 1.316 0.493 0.412 RESID 13 (I): -0.699 0.122 -0.800 -1.053 1.659 1.082 RESID 14 (T): -0.478 -0.103 0.009 0.417 -0.417 0.392 RESID 15 (L): -1.796 -0.020 -0.680 -0.633 2.575 0.208 RESID 16 (E): -0.915 0.433 0.211 -0.811 -0.218 -0.474 RESID 17 (V): -4.167 0.160 -0.446 -0.603 1.402 -0.012 RESID 18 (E): 0.310 0.264 1.123 -0.626 -1.259 0.212 RESID 19 (P): ----- -0.181 -2.229 -0.040 -0.177 ----- RESID 20 (S): -6.263 -0.030 0.529 -1.600 0.212 -0.921 RESID 21 (D): -0.161 0.111 0.559 0.203 -0.504 0.121 RESID 22 (T): -3.834 0.479 1.327 -1.803 0.727 -0.415 RESID 23 (I): -1.504 -0.156 1.366 -0.376 -2.312 -0.338 RESID 24 (E): 0.319 0.043 0.427 0.169 -1.193 1.235 RESID 25 (N): 2.683 -0.005 0.460 0.281 -0.276 0.400 RESID 26 (V): 0.347 -0.321 0.649 2.940 -0.949 0.327 RESID 27 (K): -1.291 0.564 1.692 -0.787 1.422 0.865 RESID 28 (A): 2.539 0.190 1.161 -0.207 -0.639 0.146 RESID 29 (K): 0.936 0.169 1.306 0.436 1.019 0.468 RESID 30 (I): 0.563 -0.098 0.849 0.689 -0.853 0.081 RESID 31 (Q): 2.369 -0.147 0.749 0.609 -0.778 0.163 RESID 32 (D): 0.317 0.035 -0.648 0.141 -0.121 -0.076 RESID 33 (K): -1.340 -0.049 -0.151 0.504 0.873 -0.089 RESID 34 (E): -1.526 0.105 0.172 -0.411 1.036 0.896 RESID 35 (G): -0.803 ----- -1.060 0.059 ----- 0.163 RESID 36 (I): 1.477 0.215 -0.726 -0.976 3.293 -1.448 RESID 37 (P): ----- -0.298 0.794 0.480 0.493 ----- RESID 38 (P): ----- -0.198 0.653 1.072 1.172 ----- RESID 39 (D): -4.303 0.065 -0.803 -1.275 -0.694 -0.293 RESID 40 (Q): -1.943 0.075 -1.562 -1.741 0.665 0.283 RESID 41 (Q): -1.606 0.142 1.235 -0.803 2.555 -0.042 RESID 42 (R): -2.464 -0.121 -0.870 0.178 0.124 0.533 RESID 43 (L): -3.925 ----- -0.858 -3.168 3.562 0.100 RESID 44 (I): -0.110 0.100 1.236 -0.061 0.949 0.345 RESID 45 (F): -0.816 0.206 0.411 0.021 1.426 -0.056 RESID 46 (A): 1.222 -0.028 -0.115 -0.251 0.083 0.122 RESID 47 (G): -0.814 ----- -0.459 0.259 ----- -0.298 RESID 48 (K): -0.126 -0.040 -0.701 0.391 0.964 -0.002 RESID 49 (Q): -0.782 -0.120 -0.079 0.175 -0.569 0.057 RESID 50 (L): 0.032 -0.145 0.549 0.184 -0.734 -0.053 RESID 51 (E): -1.966 0.065 -0.726 0.336 0.313 -0.116 RESID 52 (D): -6.907 -0.191 -0.254 0.062 -0.226 -0.787 RESID 53 (G): 0.916 ----- -0.005 -0.036 ----- 1.138 RESID 54 (R): -1.505 0.134 -0.785 -0.686 0.913 -0.290 RESID 55 (T): -3.821 0.437 0.379 -0.648 1.160 -0.150 RESID 56 (L): -2.259 -0.004 1.704 0.042 -1.159 0.054 RESID 57 (S): 1.442 0.020 2.736 1.237 0.129 0.581 RESID 58 (D): 2.411 0.002 0.034 0.664 -0.155 0.279 RESID 59 (Y): -0.079 0.072 -0.931 0.308 1.365 -0.029 RESID 60 (N): -0.495 -0.050 -0.539 0.249 -0.251 0.397 RESID 61 (I): -2.413 -0.202 -0.026 0.482 1.195 -0.742 RESID 62 (Q): -0.096 -0.001 0.410 -0.049 0.681 -0.026 RESID 63 (K): -2.775 0.203 -1.652 -0.523 0.270 -0.316 RESID 64 (E): -7.422 -0.067 -0.007 0.282 -2.987 0.676 RESID 65 (S): -1.007 0.190 -2.367 1.154 1.476 0.121 RESID 66 (T): -4.940 0.624 -0.919 -1.363 0.648 0.307 RESID 67 (L): -1.820 0.455 -0.048 -0.437 0.579 0.276 RESID 68 (H): -1.881 -0.454 -1.018 0.713 -3.776 0.766 RESID 69 (L): 3.868 -0.022 1.021 -0.984 -1.816 -0.207 RESID 70 (V): 4.759 -0.141 -0.379 0.713 -0.607 1.148 RESID 71 (L): -0.084 -0.030 0.781 0.430 0.011 -0.191 RESID 72 (R): -2.069 -0.240 -0.586 0.265 1.327 -0.036 DATA CS_STAT_INFO N RMS: 2.551 ppm Count: 68 Average Difference: 0.928 +/- 2.393 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 74 Average Difference: -0.090 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 71 Average Difference: -0.068 +/- 0.962 ppm DATA CS_STAT_INFO CA RMS: 0.864 ppm Count: 71 Average Difference: 0.075 +/- 0.867 ppm DATA CS_STAT_INFO CB RMS: 1.315 ppm Count: 67 Average Difference: -0.263 +/- 1.298 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 68 Average Difference: -0.160 +/- 0.495 ppm ############################################################################ For conformer 123: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.708 3.512 RESID 2 (Q): HA 5.249 5.249 5.448 -0.199 RESID 2 (Q): C 175.920 175.920 175.600 0.320 RESID 2 (Q): CA 55.080 55.080 53.478 1.602 RESID 2 (Q): CB 30.760 30.760 31.262 -0.502 RESID 2 (Q): H 8.900 8.900 8.199 0.701 RESID 3 (I): N 115.340 115.340 116.133 -0.793 RESID 3 (I): HA 4.213 4.213 4.323 -0.110 RESID 3 (I): C 172.450 172.450 173.810 -1.360 RESID 3 (I): CA 59.570 59.570 59.539 0.031 RESID 3 (I): CB 42.210 42.210 41.046 1.164 RESID 3 (I): H 8.320 8.320 8.402 -0.082 RESID 4 (F): N 118.110 118.110 119.983 -1.873 RESID 4 (F): HA 5.630 5.630 5.507 0.123 RESID 4 (F): C 175.320 175.320 175.345 -0.025 RESID 4 (F): CA 55.210 55.210 54.917 0.293 RESID 4 (F): CB 41.480 41.480 41.721 -0.241 RESID 4 (F): H 8.610 8.610 8.922 -0.312 RESID 5 (V): N 121.000 121.000 120.957 0.043 RESID 5 (V): HA 4.725 4.725 5.062 -0.337 RESID 5 (V): C 174.870 174.870 174.809 0.061 RESID 5 (V): CA 60.620 60.620 60.943 -0.323 RESID 5 (V): CB 34.230 34.230 34.200 0.030 RESID 5 (V): H 9.300 9.300 9.079 0.221 RESID 6 (K): N 127.520 127.520 129.374 -1.854 RESID 6 (K): HA 5.367 5.367 4.948 0.419 RESID 6 (K): C 177.140 177.140 176.818 0.322 RESID 6 (K): CA 54.520 54.520 55.419 -0.899 RESID 6 (K): CB 35.050 35.050 34.359 0.691 RESID 6 (K): H 8.820 8.820 8.244 0.576 RESID 7 (T): N 115.400 115.400 117.539 -2.139 RESID 7 (T): HA 4.970 4.970 4.400 0.570 RESID 7 (T): C 176.910 176.910 175.421 1.489 RESID 7 (T): CA 60.470 60.470 61.748 -1.278 RESID 7 (T): CB 70.630 70.630 70.131 0.499 RESID 7 (T): H 8.730 8.730 8.389 0.341 RESID 8 (L): N 121.330 121.330 121.293 0.037 RESID 8 (L): HA 4.310 4.310 4.245 0.065 RESID 8 (L): C 178.800 178.800 178.677 0.123 RESID 8 (L): CA 57.580 57.580 57.841 -0.261 RESID 8 (L): CB 41.970 41.970 41.601 0.369 RESID 8 (L): H 9.100 9.100 8.967 0.133 RESID 9 (T): N 105.590 105.590 109.321 -3.731 RESID 9 (T): HA 4.428 4.428 4.298 0.130 RESID 9 (T): C 175.520 175.520 175.842 -0.322 RESID 9 (T): CA 61.400 61.400 63.078 -1.678 RESID 9 (T): CB 69.140 69.140 69.550 -0.410 RESID 9 (T): H 7.630 7.630 8.146 -0.516 RESID 10 (G): N 108.890 108.890 110.288 -1.398 RESID 10 (G): C 174.070 174.070 173.950 0.120 RESID 10 (G): CA 45.460 45.460 44.583 0.877 RESID 10 (G): H 7.810 7.810 7.826 -0.016 RESID 11 (K): N 121.600 121.600 121.531 0.069 RESID 11 (K): HA 4.361 4.361 4.341 0.020 RESID 11 (K): C 175.940 175.940 175.821 0.119 RESID 11 (K): CA 56.280 56.280 56.368 -0.088 RESID 11 (K): CB 33.200 33.200 33.487 -0.287 RESID 11 (K): H 7.280 7.280 7.931 -0.651 RESID 12 (T): N 120.440 120.440 120.455 -0.015 RESID 12 (T): HA 5.046 5.046 5.221 -0.175 RESID 12 (T): C 174.320 174.320 174.470 -0.150 RESID 12 (T): CA 62.390 62.390 61.690 0.700 RESID 12 (T): CB 69.910 69.910 70.107 -0.197 RESID 12 (T): H 8.650 8.650 8.253 0.397 RESID 13 (I): N 127.110 127.110 127.664 -0.554 RESID 13 (I): HA 4.544 4.544 4.495 0.049 RESID 13 (I): C 175.220 175.220 175.348 -0.128 RESID 13 (I): CA 59.980 59.980 60.313 -0.334 RESID 13 (I): CB 40.950 40.950 40.610 0.340 RESID 13 (I): H 9.450 9.450 9.056 0.394 RESID 14 (T): N 121.520 121.520 122.539 -1.019 RESID 14 (T): HA 4.964 4.964 5.001 -0.037 RESID 14 (T): C 173.790 173.790 173.676 0.114 RESID 14 (T): CA 61.940 61.940 61.984 -0.044 RESID 14 (T): CB 69.650 69.650 69.668 -0.018 RESID 14 (T): H 8.710 8.710 8.426 0.284 RESID 15 (L): N 124.800 124.800 126.498 -1.698 RESID 15 (L): HA 4.780 4.780 4.794 -0.014 RESID 15 (L): C 174.670 174.670 175.278 -0.608 RESID 15 (L): CA 52.830 52.830 53.713 -0.883 RESID 15 (L): CB 47.070 47.070 45.332 1.738 RESID 15 (L): H 8.710 8.710 8.334 0.376 RESID 16 (E): N 122.160 122.160 124.099 -1.939 RESID 16 (E): HA 4.917 4.917 4.751 0.166 RESID 16 (E): C 175.860 175.860 176.067 -0.207 RESID 16 (E): CA 54.820 54.820 55.722 -0.902 RESID 16 (E): CB 29.450 29.450 28.625 0.825 RESID 16 (E): H 8.140 8.140 8.681 -0.541 RESID 17 (V): N 117.210 117.210 119.771 -2.561 RESID 17 (V): HA 4.714 4.714 4.880 -0.166 RESID 17 (V): C 174.160 174.160 175.189 -1.029 RESID 17 (V): CA 58.430 58.430 59.083 -0.653 RESID 17 (V): CB 36.400 36.400 34.765 1.635 RESID 17 (V): H 8.900 8.900 7.925 0.975 RESID 18 (E): N 118.990 118.990 116.957 2.033 RESID 18 (E): HA 5.079 5.079 4.826 0.253 RESID 18 (E): C 176.160 176.160 174.395 1.765 RESID 18 (E): CA 52.720 52.720 53.569 -0.849 RESID 18 (E): CB 30.310 30.310 30.550 -0.240 RESID 18 (E): H 8.640 8.640 8.185 0.455 RESID 19 (P): HA 4.141 4.141 4.256 -0.115 RESID 19 (P): C 175.310 175.310 178.618 -3.308 RESID 19 (P): CA 65.470 65.470 65.409 0.062 RESID 19 (P): CB 31.950 31.950 31.845 0.105 RESID 20 (S): N 103.400 103.400 112.652 -9.252 RESID 20 (S): HA 4.370 4.370 4.086 0.284 RESID 20 (S): C 174.660 174.660 174.712 -0.052 RESID 20 (S): CA 57.400 57.400 60.332 -2.932 RESID 20 (S): CB 63.370 63.370 62.864 0.506 RESID 20 (S): H 7.040 7.040 8.041 -1.001 RESID 21 (D): N 123.480 123.480 122.160 1.320 RESID 21 (D): HA 4.695 4.695 4.679 0.016 RESID 21 (D): C 176.360 176.360 176.169 0.191 RESID 21 (D): CA 55.700 55.700 55.041 0.659 RESID 21 (D): CB 40.800 40.800 41.209 -0.409 RESID 21 (D): H 8.030 8.030 7.834 0.196 RESID 22 (T): N 108.800 108.800 113.521 -4.721 RESID 22 (T): HA 4.920 4.920 4.391 0.529 RESID 22 (T): C 176.750 176.750 176.145 0.605 RESID 22 (T): CA 59.690 59.690 61.938 -2.248 RESID 22 (T): CB 71.200 71.200 69.688 1.512 RESID 22 (T): H 7.900 7.900 8.328 -0.428 RESID 23 (I): N 121.190 121.190 122.177 -0.987 RESID 23 (I): HA 3.657 3.657 3.720 -0.063 RESID 23 (I): C 179.040 179.040 177.887 1.153 RESID 23 (I): CA 62.260 62.260 62.270 -0.010 RESID 23 (I): CB 34.350 34.350 36.171 -1.821 RESID 23 (I): H 8.560 8.560 8.414 0.146 RESID 24 (E): N 120.830 120.830 119.690 1.140 RESID 24 (E): HA 3.917 3.917 3.789 0.128 RESID 24 (E): C 178.640 178.640 178.534 0.106 RESID 24 (E): CA 60.220 60.220 60.543 -0.323 RESID 24 (E): CB 28.280 28.280 29.497 -1.217 RESID 24 (E): H 9.760 9.760 8.340 1.420 RESID 25 (N): N 120.570 120.570 117.021 3.549 RESID 25 (N): HA 4.525 4.525 4.555 -0.030 RESID 25 (N): C 178.380 178.380 177.988 0.392 RESID 25 (N): CA 56.060 56.060 55.565 0.495 RESID 25 (N): CB 38.450 38.450 38.183 0.267 RESID 25 (N): H 7.920 7.920 7.756 0.164 RESID 26 (V): N 121.710 121.710 120.508 1.202 RESID 26 (V): HA 3.397 3.397 3.450 -0.053 RESID 26 (V): C 177.950 177.950 177.798 0.152 RESID 26 (V): CA 67.660 67.660 66.933 0.727 RESID 26 (V): CB 30.840 30.840 31.291 -0.451 RESID 26 (V): H 8.070 8.070 8.145 -0.075 RESID 27 (K): N 118.860 118.860 119.820 -0.960 RESID 27 (K): HA 4.580 4.580 4.089 0.491 RESID 27 (K): C 180.550 180.550 179.078 1.472 RESID 27 (K): CA 59.250 59.250 59.560 -0.310 RESID 27 (K): CB 33.730 33.730 32.380 1.349 RESID 27 (K): H 8.560 8.560 7.827 0.733 RESID 28 (A): N 123.440 123.440 120.088 3.352 RESID 28 (A): HA 4.160 4.160 4.071 0.089 RESID 28 (A): C 180.300 180.300 179.191 1.109 RESID 28 (A): CA 55.370 55.370 55.082 0.288 RESID 28 (A): CB 17.710 17.710 18.490 -0.780 RESID 28 (A): H 8.060 8.060 8.271 -0.211 RESID 29 (K): N 119.940 119.940 119.500 0.440 RESID 29 (K): HA 4.207 4.207 4.047 0.160 RESID 29 (K): C 180.320 180.320 178.970 1.350 RESID 29 (K): CA 59.650 59.650 59.210 0.440 RESID 29 (K): CB 33.290 33.290 32.245 1.045 RESID 29 (K): H 7.850 7.850 7.558 0.292 RESID 30 (I): N 121.080 121.080 119.930 1.150 RESID 30 (I): HA 3.507 3.507 3.605 -0.098 RESID 30 (I): C 178.310 178.310 177.701 0.609 RESID 30 (I): CA 66.150 66.150 65.207 0.943 RESID 30 (I): CB 36.800 36.800 36.904 -0.104 RESID 30 (I): H 8.280 8.280 8.066 0.214 RESID 31 (Q): N 123.490 123.490 119.242 4.248 RESID 31 (Q): HA 3.829 3.829 4.064 -0.235 RESID 31 (Q): C 178.890 178.890 178.607 0.283 RESID 31 (Q): CA 60.000 60.000 58.931 1.069 RESID 31 (Q): CB 27.720 27.720 28.392 -0.673 RESID 31 (Q): H 8.580 8.580 7.807 0.773 RESID 32 (D): N 119.360 119.360 120.357 -0.997 RESID 32 (D): HA 4.354 4.354 4.375 -0.021 RESID 32 (D): C 177.250 177.250 177.947 -0.697 RESID 32 (D): CA 57.190 57.190 57.012 0.178 RESID 32 (D): CB 40.580 40.580 40.718 -0.138 RESID 32 (D): H 8.010 8.010 7.750 0.260 RESID 33 (K): N 115.130 115.130 117.586 -2.456 RESID 33 (K): HA 4.337 4.337 4.301 0.036 RESID 33 (K): C 177.870 177.870 177.955 -0.085 RESID 33 (K): CA 58.050 58.050 57.756 0.294 RESID 33 (K): CB 34.170 34.170 33.199 0.971 RESID 33 (K): H 7.430 7.430 7.643 -0.213 RESID 34 (E): N 113.870 113.870 114.271 -0.401 RESID 34 (E): HA 4.625 4.625 4.502 0.123 RESID 34 (E): C 177.840 177.840 177.043 0.797 RESID 34 (E): CA 55.170 55.170 56.069 -0.900 RESID 34 (E): CB 32.660 32.660 32.174 0.486 RESID 34 (E): H 8.740 8.740 7.677 1.063 RESID 35 (G): N 108.650 108.650 109.814 -1.164 RESID 35 (G): C 173.960 173.960 174.619 -0.659 RESID 35 (G): CA 46.080 46.080 45.778 0.302 RESID 35 (G): H 8.530 8.530 7.924 0.606 RESID 36 (I): N 119.880 119.880 121.946 -2.066 RESID 36 (I): HA 4.445 4.445 4.203 0.242 RESID 36 (I): C 173.590 173.590 174.913 -1.323 RESID 36 (I): CA 57.750 57.750 58.081 -0.331 RESID 36 (I): CB 40.580 40.580 38.267 2.313 RESID 36 (I): H 6.150 6.150 7.628 -1.478 RESID 37 (P): HA 4.634 4.634 4.802 -0.168 RESID 37 (P): C 176.940 176.940 176.354 0.586 RESID 37 (P): CA 61.660 61.660 61.104 0.556 RESID 37 (P): CB 31.850 31.850 31.254 0.596 RESID 38 (P): HA 4.117 4.117 4.164 -0.047 RESID 38 (P): C 178.320 178.320 178.428 -0.108 RESID 38 (P): CA 66.260 66.260 65.838 0.422 RESID 38 (P): CB 32.890 32.890 31.792 1.098 RESID 39 (D): N 113.380 113.380 115.209 -1.829 RESID 39 (D): HA 4.430 4.430 4.355 0.075 RESID 39 (D): C 177.090 177.090 177.685 -0.595 RESID 39 (D): CA 55.640 55.640 56.788 -1.148 RESID 39 (D): CB 39.540 39.540 40.270 -0.730 RESID 39 (D): H 8.550 8.550 8.577 -0.027 RESID 40 (Q): N 116.780 116.780 116.759 0.021 RESID 40 (Q): HA 4.464 4.464 4.176 0.288 RESID 40 (Q): C 175.380 175.380 176.250 -0.870 RESID 40 (Q): CA 55.640 55.640 57.055 -1.415 RESID 40 (Q): CB 30.140 30.140 29.238 0.902 RESID 40 (Q): H 7.820 7.820 8.086 -0.266 RESID 41 (Q): N 117.720 117.720 118.530 -0.810 RESID 41 (Q): HA 4.244 4.244 4.470 -0.226 RESID 41 (Q): C 176.300 176.300 175.106 1.194 RESID 41 (Q): CA 56.470 56.470 55.499 0.971 RESID 41 (Q): CB 31.650 31.650 29.969 1.681 RESID 41 (Q): H 7.480 7.480 7.428 0.052 RESID 42 (R): N 122.680 122.680 125.038 -2.358 RESID 42 (R): HA 4.500 4.500 4.499 0.001 RESID 42 (R): C 174.050 174.050 174.027 0.023 RESID 42 (R): CA 55.050 55.050 55.279 -0.229 RESID 42 (R): CB 31.750 31.750 32.163 -0.413 RESID 42 (R): H 8.530 8.530 8.023 0.507 RESID 43 (L): N 124.040 124.040 128.107 -4.067 RESID 43 (L): C 175.290 175.290 175.476 -0.186 RESID 43 (L): CA 52.980 52.980 53.439 -0.459 RESID 43 (L): CB 45.790 45.790 44.416 1.374 RESID 43 (L): H 8.820 8.820 8.524 0.296 RESID 44 (I): N 121.920 121.920 124.376 -2.456 RESID 44 (I): HA 4.992 4.992 5.351 -0.359 RESID 44 (I): C 176.060 176.060 174.570 1.490 RESID 44 (I): CA 58.980 58.980 59.822 -0.842 RESID 44 (I): CB 41.420 41.420 41.202 0.218 RESID 44 (I): H 9.030 9.030 8.617 0.413 RESID 45 (F): N 125.390 125.390 126.088 -0.698 RESID 45 (F): HA 5.045 5.045 4.972 0.073 RESID 45 (F): C 174.470 174.470 174.087 0.383 RESID 45 (F): CA 57.020 57.020 56.483 0.537 RESID 45 (F): CB 43.760 43.760 43.058 0.702 RESID 45 (F): H 8.830 8.830 9.069 -0.239 RESID 46 (A): N 132.200 132.200 128.784 3.416 RESID 46 (A): HA 3.690 3.690 3.601 0.089 RESID 46 (A): C 177.290 177.290 177.979 -0.689 RESID 46 (A): CA 52.540 52.540 52.559 -0.019 RESID 46 (A): CB 16.570 16.570 16.579 -0.009 RESID 46 (A): H 8.810 8.810 8.961 -0.151 RESID 47 (G): N 102.340 102.340 102.656 -0.316 RESID 47 (G): C 173.810 173.810 174.404 -0.594 RESID 47 (G): CA 45.350 45.350 45.353 -0.003 RESID 47 (G): H 8.130 8.130 8.556 -0.426 RESID 48 (K): N 121.570 121.570 121.235 0.335 RESID 48 (K): HA 4.622 4.622 4.549 0.073 RESID 48 (K): C 174.700 174.700 175.328 -0.628 RESID 48 (K): CA 54.550 54.550 54.738 -0.188 RESID 48 (K): CB 34.530 34.530 33.912 0.618 RESID 48 (K): H 7.980 7.980 8.034 -0.053 RESID 49 (Q): N 122.410 122.410 124.811 -2.401 RESID 49 (Q): HA 4.560 4.560 4.487 0.073 RESID 49 (Q): C 175.670 175.670 175.823 -0.153 RESID 49 (Q): CA 55.740 55.740 55.901 -0.161 RESID 49 (Q): CB 29.000 29.000 29.407 -0.407 RESID 49 (Q): H 8.600 8.600 8.643 -0.043 RESID 50 (L): N 125.520 125.520 127.712 -2.192 RESID 50 (L): HA 4.090 4.090 4.022 0.068 RESID 50 (L): C 176.660 176.660 176.235 0.425 RESID 50 (L): CA 54.240 54.240 55.507 -1.267 RESID 50 (L): CB 41.570 41.570 42.516 -0.946 RESID 50 (L): H 8.530 8.530 8.508 0.022 RESID 51 (E): N 122.940 122.940 120.378 2.562 RESID 51 (E): HA 4.488 4.488 4.529 -0.041 RESID 51 (E): C 175.870 175.870 176.550 -0.680 RESID 51 (E): CA 55.960 55.960 55.053 0.907 RESID 51 (E): CB 31.570 31.570 32.103 -0.533 RESID 51 (E): H 8.400 8.400 7.967 0.433 RESID 52 (D): N 120.030 120.030 126.918 -6.888 RESID 52 (D): HA 4.359 4.359 4.442 -0.083 RESID 52 (D): C 177.330 177.330 177.232 0.098 RESID 52 (D): CA 56.960 56.960 56.504 0.456 RESID 52 (D): CB 40.850 40.850 40.929 -0.079 RESID 52 (D): H 8.160 8.160 8.884 -0.724 RESID 53 (G): N 106.660 106.660 105.319 1.341 RESID 53 (G): C 174.870 174.870 174.317 0.553 RESID 53 (G): CA 45.170 45.170 45.005 0.165 RESID 53 (G): H 9.390 9.390 8.569 0.821 RESID 54 (R): N 119.050 119.050 120.338 -1.288 RESID 54 (R): HA 4.695 4.695 4.733 -0.038 RESID 54 (R): C 175.350 175.350 175.138 0.212 RESID 54 (R): CA 54.390 54.390 53.996 0.394 RESID 54 (R): CB 32.650 32.650 32.290 0.360 RESID 54 (R): H 7.460 7.460 7.694 -0.234 RESID 55 (T): N 108.400 108.400 111.405 -3.005 RESID 55 (T): HA 5.240 5.240 4.940 0.300 RESID 55 (T): C 176.560 176.560 176.337 0.223 RESID 55 (T): CA 59.690 59.690 59.979 -0.289 RESID 55 (T): CB 72.260 72.260 71.721 0.539 RESID 55 (T): H 8.730 8.730 9.028 -0.298 RESID 56 (L): N 117.920 117.920 121.479 -3.559 RESID 56 (L): HA 4.060 4.060 4.060 -0.000 RESID 56 (L): C 180.810 180.810 179.230 1.580 RESID 56 (L): CA 58.710 58.710 58.132 0.578 RESID 56 (L): CB 40.370 40.370 40.405 -0.035 RESID 56 (L): H 8.140 8.140 8.470 -0.330 RESID 57 (S): N 113.330 113.330 113.882 -0.552 RESID 57 (S): HA 4.370 4.370 4.216 0.154 RESID 57 (S): C 178.310 178.310 176.098 2.212 RESID 57 (S): CA 61.080 61.080 60.947 0.133 RESID 57 (S): CB 62.530 62.530 62.691 -0.161 RESID 57 (S): H 8.470 8.470 7.890 0.580 RESID 58 (D): N 124.190 124.190 121.567 2.623 RESID 58 (D): HA 4.296 4.296 4.325 -0.029 RESID 58 (D): C 177.400 177.400 177.040 0.360 RESID 58 (D): CA 57.180 57.180 56.353 0.827 RESID 58 (D): CB 40.100 40.100 40.834 -0.734 RESID 58 (D): H 7.930 7.930 7.629 0.301 RESID 59 (Y): N 115.510 115.510 115.685 -0.175 RESID 59 (Y): HA 4.670 4.670 4.705 -0.035 RESID 59 (Y): C 174.700 174.700 174.637 0.063 RESID 59 (Y): CA 58.250 58.250 56.922 1.329 RESID 59 (Y): CB 40.070 40.070 38.555 1.515 RESID 59 (Y): H 7.250 7.250 7.303 -0.053 RESID 60 (N): N 115.900 115.900 117.920 -2.020 RESID 60 (N): HA 4.355 4.355 4.392 -0.037 RESID 60 (N): C 174.340 174.340 174.598 -0.258 RESID 60 (N): CA 54.120 54.120 53.984 0.136 RESID 60 (N): CB 37.410 37.410 37.460 -0.050 RESID 60 (N): H 8.150 8.150 7.696 0.454 RESID 61 (I): N 118.600 118.600 119.486 -0.886 RESID 61 (I): HA 3.393 3.393 3.889 -0.496 RESID 61 (I): C 174.610 174.610 175.653 -1.043 RESID 61 (I): CA 62.420 62.420 61.520 0.900 RESID 61 (I): CB 36.740 36.740 36.994 -0.254 RESID 61 (I): H 7.250 7.250 8.179 -0.929 RESID 62 (Q): N 124.740 124.740 125.761 -1.021 RESID 62 (Q): HA 4.506 4.506 4.633 -0.127 RESID 62 (Q): C 175.970 175.970 175.760 0.210 RESID 62 (Q): CA 53.660 53.660 53.505 0.155 RESID 62 (Q): CB 31.650 31.650 32.633 -0.983 RESID 62 (Q): H 7.610 7.610 8.010 -0.400 RESID 63 (K): N 120.300 120.300 124.231 -3.931 RESID 63 (K): HA 4.001 4.001 3.876 0.125 RESID 63 (K): C 175.810 175.810 176.674 -0.864 RESID 63 (K): CA 57.790 57.790 57.906 -0.116 RESID 63 (K): CB 32.650 32.650 31.994 0.656 RESID 63 (K): H 8.490 8.490 8.835 -0.345 RESID 64 (E): N 113.950 113.950 120.117 -6.167 RESID 64 (E): HA 3.465 3.465 3.403 0.062 RESID 64 (E): C 175.250 175.250 175.400 -0.150 RESID 64 (E): CA 57.890 57.890 57.444 0.445 RESID 64 (E): CB 25.900 25.900 28.010 -2.110 RESID 64 (E): H 9.280 9.280 8.844 0.436 RESID 65 (S): N 114.730 114.730 114.946 -0.216 RESID 65 (S): HA 4.640 4.640 4.443 0.197 RESID 65 (S): C 172.160 172.160 173.865 -1.705 RESID 65 (S): CA 60.890 60.890 60.365 0.525 RESID 65 (S): CB 64.910 64.910 64.095 0.815 RESID 65 (S): H 7.670 7.670 7.733 -0.063 RESID 66 (T): N 117.110 117.110 120.339 -3.229 RESID 66 (T): HA 5.270 5.270 5.250 0.020 RESID 66 (T): C 173.950 173.950 174.421 -0.471 RESID 66 (T): CA 62.340 62.340 62.505 -0.165 RESID 66 (T): CB 70.080 70.080 69.729 0.351 RESID 66 (T): H 8.730 8.730 8.583 0.147 RESID 67 (L): N 127.110 127.110 127.330 -0.220 RESID 67 (L): HA 5.060 5.060 5.107 -0.047 RESID 67 (L): C 175.770 175.770 175.610 0.160 RESID 67 (L): CA 53.900 53.900 53.879 0.021 RESID 67 (L): CB 44.260 44.260 44.275 -0.015 RESID 67 (L): H 9.410 9.410 8.993 0.417 RESID 68 (H): N 118.380 118.380 119.330 -0.950 RESID 68 (H): HA 5.240 5.240 5.067 0.173 RESID 68 (H): C 173.150 173.150 173.560 -0.410 RESID 68 (H): CA 55.000 55.000 53.843 1.157 RESID 68 (H): CB 30.530 30.530 34.052 -3.522 RESID 68 (H): H 9.230 9.230 9.035 0.195 RESID 69 (L): N 124.460 124.460 124.292 0.168 RESID 69 (L): HA 5.190 5.190 5.001 0.189 RESID 69 (L): C 175.270 175.270 174.030 1.240 RESID 69 (L): CA 53.890 53.890 54.240 -0.350 RESID 69 (L): CB 44.380 44.380 45.137 -0.757 RESID 69 (L): H 8.340 8.340 7.648 0.692 RESID 70 (V): N 126.940 126.940 119.944 6.996 RESID 70 (V): HA 4.350 4.350 4.531 -0.181 RESID 70 (V): C 174.000 174.000 173.873 0.127 RESID 70 (V): CA 60.800 60.800 59.185 1.615 RESID 70 (V): CB 34.910 34.910 35.663 -0.752 RESID 70 (V): H 9.200 9.200 8.080 1.120 RESID 71 (L): N 123.130 123.130 123.826 -0.696 RESID 71 (L): HA 5.060 5.060 4.817 0.243 RESID 71 (L): C 177.830 177.830 177.787 0.043 RESID 71 (L): CA 53.940 53.940 54.199 -0.259 RESID 71 (L): CB 42.850 42.850 42.670 0.180 RESID 71 (L): H 8.120 8.120 8.486 -0.366 RESID 72 (R): N 123.490 123.490 124.058 -0.568 RESID 72 (R): HA 4.301 4.301 4.356 -0.055 RESID 72 (R): C 175.350 175.350 175.698 -0.348 RESID 72 (R): CA 55.610 55.610 55.459 0.152 RESID 72 (R): CB 31.350 31.350 28.322 3.028 RESID 72 (R): H 8.580 8.580 8.554 0.026 N HA C CA CB H RESID 3 (I): -0.793 -0.110 -1.360 0.031 1.164 -0.082 RESID 4 (F): -1.873 0.123 -0.025 0.293 -0.241 -0.312 RESID 5 (V): 0.043 -0.337 0.061 -0.323 0.030 0.221 RESID 6 (K): -1.854 0.419 0.322 -0.899 0.691 0.576 RESID 7 (T): -2.139 0.570 1.489 -1.278 0.499 0.341 RESID 8 (L): 0.037 0.065 0.123 -0.261 0.369 0.133 RESID 9 (T): -3.731 0.130 -0.322 -1.678 -0.410 -0.516 RESID 10 (G): -1.398 ----- 0.120 0.877 ----- -0.016 RESID 11 (K): 0.069 0.020 0.119 -0.088 -0.287 -0.651 RESID 12 (T): -0.015 -0.175 -0.150 0.700 -0.197 0.397 RESID 13 (I): -0.554 0.049 -0.128 -0.334 0.340 0.394 RESID 14 (T): -1.019 -0.037 0.114 -0.044 -0.018 0.284 RESID 15 (L): -1.698 -0.014 -0.608 -0.883 1.738 0.376 RESID 16 (E): -1.939 0.166 -0.207 -0.902 0.825 -0.541 RESID 17 (V): -2.561 -0.166 -1.029 -0.653 1.635 0.975 RESID 18 (E): 2.033 0.253 1.765 -0.849 -0.240 0.455 RESID 19 (P): ----- -0.115 -3.308 0.062 0.105 ----- RESID 20 (S): -9.252 0.284 -0.052 -2.932 0.506 -1.001 RESID 21 (D): 1.320 0.016 0.191 0.659 -0.409 0.196 RESID 22 (T): -4.721 0.529 0.605 -2.248 1.512 -0.428 RESID 23 (I): -0.987 -0.063 1.153 -0.010 -1.821 0.146 RESID 24 (E): 1.140 0.128 0.106 -0.323 -1.217 1.420 RESID 25 (N): 3.549 -0.030 0.392 0.495 0.267 0.164 RESID 26 (V): 1.202 -0.053 0.152 0.727 -0.451 -0.075 RESID 27 (K): -0.960 0.491 1.472 -0.310 1.349 0.733 RESID 28 (A): 3.352 0.089 1.109 0.288 -0.780 -0.211 RESID 29 (K): 0.440 0.160 1.350 0.440 1.045 0.292 RESID 30 (I): 1.150 -0.098 0.609 0.943 -0.104 0.214 RESID 31 (Q): 4.248 -0.235 0.283 1.069 -0.673 0.773 RESID 32 (D): -0.997 -0.021 -0.697 0.178 -0.138 0.260 RESID 33 (K): -2.456 0.036 -0.085 0.294 0.971 -0.213 RESID 34 (E): -0.401 0.123 0.797 -0.900 0.486 1.063 RESID 35 (G): -1.164 ----- -0.659 0.302 ----- 0.606 RESID 36 (I): -2.066 0.242 -1.323 -0.331 2.313 -1.478 RESID 37 (P): ----- -0.168 0.586 0.556 0.596 ----- RESID 38 (P): ----- -0.047 -0.108 0.422 1.098 ----- RESID 39 (D): -1.829 0.075 -0.595 -1.148 -0.730 -0.027 RESID 40 (Q): 0.021 0.288 -0.870 -1.415 0.902 -0.266 RESID 41 (Q): -0.810 -0.226 1.194 0.971 1.681 0.052 RESID 42 (R): -2.358 0.001 0.023 -0.229 -0.413 0.507 RESID 43 (L): -4.067 ----- -0.186 -0.459 1.374 0.296 RESID 44 (I): -2.456 -0.359 1.490 -0.842 0.218 0.413 RESID 45 (F): -0.698 0.073 0.383 0.537 0.702 -0.239 RESID 46 (A): 3.416 0.089 -0.689 -0.019 -0.009 -0.151 RESID 47 (G): -0.316 ----- -0.594 -0.003 ----- -0.426 RESID 48 (K): 0.335 0.073 -0.628 -0.188 0.618 -0.053 RESID 49 (Q): -2.401 0.073 -0.153 -0.161 -0.407 -0.043 RESID 50 (L): -2.192 0.068 0.425 -1.267 -0.946 0.022 RESID 51 (E): 2.562 -0.041 -0.680 0.907 -0.533 0.433 RESID 52 (D): -6.888 -0.083 0.098 0.456 -0.079 -0.724 RESID 53 (G): 1.341 ----- 0.553 0.165 ----- 0.821 RESID 54 (R): -1.288 -0.038 0.212 0.394 0.360 -0.234 RESID 55 (T): -3.005 0.300 0.223 -0.289 0.539 -0.298 RESID 56 (L): -3.559 -0.000 1.580 0.578 -0.035 -0.330 RESID 57 (S): -0.552 0.154 2.212 0.133 -0.161 0.580 RESID 58 (D): 2.623 -0.029 0.360 0.827 -0.734 0.301 RESID 59 (Y): -0.175 -0.035 0.063 1.329 1.515 -0.053 RESID 60 (N): -2.020 -0.037 -0.258 0.136 -0.050 0.454 RESID 61 (I): -0.886 -0.496 -1.043 0.900 -0.254 -0.929 RESID 62 (Q): -1.021 -0.127 0.210 0.155 -0.983 -0.400 RESID 63 (K): -3.931 0.125 -0.864 -0.116 0.656 -0.345 RESID 64 (E): -6.167 0.062 -0.150 0.445 -2.110 0.436 RESID 65 (S): -0.216 0.197 -1.705 0.525 0.815 -0.063 RESID 66 (T): -3.229 0.020 -0.471 -0.165 0.351 0.147 RESID 67 (L): -0.220 -0.047 0.160 0.021 -0.015 0.417 RESID 68 (H): -0.950 0.173 -0.410 1.157 -3.522 0.195 RESID 69 (L): 0.168 0.189 1.240 -0.350 -0.757 0.692 RESID 70 (V): 6.996 -0.181 0.127 1.615 -0.752 1.120 RESID 71 (L): -0.696 0.243 0.043 -0.259 0.180 -0.366 RESID 72 (R): -0.568 -0.055 -0.348 0.152 3.028 0.026 DATA CS_STAT_INFO N RMS: 2.689 ppm Count: 68 Average Difference: 0.816 +/- 2.581 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 74 Average Difference: -0.055 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 71 Average Difference: -0.058 +/- 0.868 ppm DATA CS_STAT_INFO CA RMS: 0.822 ppm Count: 71 Average Difference: 0.011 +/- 0.828 ppm DATA CS_STAT_INFO CB RMS: 1.026 ppm Count: 67 Average Difference: -0.157 +/- 1.021 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 68 Average Difference: -0.105 +/- 0.518 ppm ############################################################################ For conformer 124: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 123.125 0.095 RESID 2 (Q): HA 5.249 5.249 5.438 -0.189 RESID 2 (Q): C 175.920 175.920 175.585 0.335 RESID 2 (Q): CA 55.080 55.080 55.057 0.023 RESID 2 (Q): CB 30.760 30.760 30.703 0.057 RESID 2 (Q): H 8.900 8.900 8.556 0.344 RESID 3 (I): N 115.340 115.340 115.585 -0.245 RESID 3 (I): HA 4.213 4.213 4.330 -0.117 RESID 3 (I): C 172.450 172.450 173.426 -0.976 RESID 3 (I): CA 59.570 59.570 59.326 0.244 RESID 3 (I): CB 42.210 42.210 41.323 0.887 RESID 3 (I): H 8.320 8.320 8.882 -0.562 RESID 4 (F): N 118.110 118.110 121.339 -3.229 RESID 4 (F): HA 5.630 5.630 5.287 0.343 RESID 4 (F): C 175.320 175.320 175.285 0.035 RESID 4 (F): CA 55.210 55.210 55.029 0.181 RESID 4 (F): CB 41.480 41.480 41.863 -0.383 RESID 4 (F): H 8.610 8.610 8.451 0.159 RESID 5 (V): N 121.000 121.000 121.757 -0.757 RESID 5 (V): HA 4.725 4.725 4.685 0.040 RESID 5 (V): C 174.870 174.870 174.925 -0.055 RESID 5 (V): CA 60.620 60.620 61.404 -0.784 RESID 5 (V): CB 34.230 34.230 34.178 0.052 RESID 5 (V): H 9.300 9.300 8.826 0.474 RESID 6 (K): N 127.520 127.520 129.451 -1.931 RESID 6 (K): HA 5.367 5.367 5.134 0.233 RESID 6 (K): C 177.140 177.140 176.524 0.616 RESID 6 (K): CA 54.520 54.520 53.414 1.106 RESID 6 (K): CB 35.050 35.050 33.173 1.877 RESID 6 (K): H 8.820 8.820 8.964 -0.144 RESID 7 (T): N 115.400 115.400 118.003 -2.603 RESID 7 (T): HA 4.970 4.970 4.193 0.777 RESID 7 (T): C 176.910 176.910 176.962 -0.052 RESID 7 (T): CA 60.470 60.470 62.228 -1.758 RESID 7 (T): CB 70.630 70.630 69.823 0.807 RESID 7 (T): H 8.730 8.730 8.415 0.315 RESID 8 (L): N 121.330 121.330 119.284 2.046 RESID 8 (L): HA 4.310 4.310 4.269 0.041 RESID 8 (L): C 178.800 178.800 177.493 1.307 RESID 8 (L): CA 57.580 57.580 57.610 -0.030 RESID 8 (L): CB 41.970 41.970 41.756 0.214 RESID 8 (L): H 9.100 9.100 8.157 0.943 RESID 9 (T): N 105.590 105.590 107.008 -1.418 RESID 9 (T): HA 4.428 4.428 4.241 0.187 RESID 9 (T): C 175.520 175.520 175.722 -0.202 RESID 9 (T): CA 61.400 61.400 62.338 -0.938 RESID 9 (T): CB 69.140 69.140 68.777 0.363 RESID 9 (T): H 7.630 7.630 7.619 0.011 RESID 10 (G): N 108.890 108.890 110.734 -1.844 RESID 10 (G): C 174.070 174.070 173.692 0.378 RESID 10 (G): CA 45.460 45.460 44.895 0.565 RESID 10 (G): H 7.810 7.810 7.632 0.178 RESID 11 (K): N 121.600 121.600 121.301 0.299 RESID 11 (K): HA 4.361 4.361 4.331 0.030 RESID 11 (K): C 175.940 175.940 175.471 0.469 RESID 11 (K): CA 56.280 56.280 56.595 -0.315 RESID 11 (K): CB 33.200 33.200 33.685 -0.485 RESID 11 (K): H 7.280 7.280 7.727 -0.447 RESID 12 (T): N 120.440 120.440 121.279 -0.839 RESID 12 (T): HA 5.046 5.046 5.410 -0.364 RESID 12 (T): C 174.320 174.320 174.532 -0.212 RESID 12 (T): CA 62.390 62.390 61.542 0.848 RESID 12 (T): CB 69.910 69.910 69.898 0.012 RESID 12 (T): H 8.650 8.650 8.383 0.267 RESID 13 (I): N 127.110 127.110 126.821 0.289 RESID 13 (I): HA 4.544 4.544 4.598 -0.054 RESID 13 (I): C 175.220 175.220 174.800 0.420 RESID 13 (I): CA 59.980 59.980 60.344 -0.364 RESID 13 (I): CB 40.950 40.950 40.593 0.357 RESID 13 (I): H 9.450 9.450 8.677 0.773 RESID 14 (T): N 121.520 121.520 119.031 2.489 RESID 14 (T): HA 4.964 4.964 5.171 -0.207 RESID 14 (T): C 173.790 173.790 173.829 -0.039 RESID 14 (T): CA 61.940 61.940 60.842 1.098 RESID 14 (T): CB 69.650 69.650 70.581 -0.930 RESID 14 (T): H 8.710 8.710 8.439 0.271 RESID 15 (L): N 124.800 124.800 125.680 -0.880 RESID 15 (L): HA 4.780 4.780 4.751 0.029 RESID 15 (L): C 174.670 174.670 174.751 -0.081 RESID 15 (L): CA 52.830 52.830 54.331 -1.501 RESID 15 (L): CB 47.070 47.070 46.546 0.524 RESID 15 (L): H 8.710 8.710 8.815 -0.105 RESID 16 (E): N 122.160 122.160 124.926 -2.766 RESID 16 (E): HA 4.917 4.917 4.654 0.263 RESID 16 (E): C 175.860 175.860 175.315 0.545 RESID 16 (E): CA 54.820 54.820 55.358 -0.538 RESID 16 (E): CB 29.450 29.450 30.171 -0.720 RESID 16 (E): H 8.140 8.140 8.628 -0.488 RESID 17 (V): N 117.210 117.210 120.213 -3.003 RESID 17 (V): HA 4.714 4.714 4.836 -0.122 RESID 17 (V): C 174.160 174.160 175.180 -1.020 RESID 17 (V): CA 58.430 58.430 58.679 -0.249 RESID 17 (V): CB 36.400 36.400 35.215 1.185 RESID 17 (V): H 8.900 8.900 8.886 0.014 RESID 18 (E): N 118.990 118.990 120.800 -1.810 RESID 18 (E): HA 5.079 5.079 4.828 0.251 RESID 18 (E): C 176.160 176.160 175.290 0.870 RESID 18 (E): CA 52.720 52.720 52.456 0.264 RESID 18 (E): CB 30.310 30.310 29.808 0.502 RESID 18 (E): H 8.640 8.640 8.357 0.283 RESID 19 (P): HA 4.141 4.141 4.152 -0.011 RESID 19 (P): C 175.310 175.310 177.842 -2.532 RESID 19 (P): CA 65.470 65.470 65.923 -0.453 RESID 19 (P): CB 31.950 31.950 32.043 -0.093 RESID 20 (S): N 103.400 103.400 109.989 -6.589 RESID 20 (S): HA 4.370 4.370 4.455 -0.085 RESID 20 (S): C 174.660 174.660 174.473 0.187 RESID 20 (S): CA 57.400 57.400 59.306 -1.906 RESID 20 (S): CB 63.370 63.370 63.002 0.368 RESID 20 (S): H 7.040 7.040 8.114 -1.074 RESID 21 (D): N 123.480 123.480 123.835 -0.355 RESID 21 (D): HA 4.695 4.695 4.683 0.012 RESID 21 (D): C 176.360 176.360 175.414 0.946 RESID 21 (D): CA 55.700 55.700 55.468 0.232 RESID 21 (D): CB 40.800 40.800 41.409 -0.609 RESID 21 (D): H 8.030 8.030 7.720 0.310 RESID 22 (T): N 108.800 108.800 112.963 -4.163 RESID 22 (T): HA 4.920 4.920 4.670 0.250 RESID 22 (T): C 176.750 176.750 175.751 0.999 RESID 22 (T): CA 59.690 59.690 61.461 -1.771 RESID 22 (T): CB 71.200 71.200 69.983 1.217 RESID 22 (T): H 7.900 7.900 8.237 -0.337 RESID 23 (I): N 121.190 121.190 121.707 -0.517 RESID 23 (I): HA 3.657 3.657 3.916 -0.259 RESID 23 (I): C 179.040 179.040 177.756 1.284 RESID 23 (I): CA 62.260 62.260 62.068 0.192 RESID 23 (I): CB 34.350 34.350 36.495 -2.145 RESID 23 (I): H 8.560 8.560 8.763 -0.203 RESID 24 (E): N 120.830 120.830 120.872 -0.042 RESID 24 (E): HA 3.917 3.917 3.857 0.060 RESID 24 (E): C 178.640 178.640 178.402 0.238 RESID 24 (E): CA 60.220 60.220 60.410 -0.190 RESID 24 (E): CB 28.280 28.280 29.277 -0.997 RESID 24 (E): H 9.760 9.760 8.178 1.582 RESID 25 (N): N 120.570 120.570 117.029 3.541 RESID 25 (N): HA 4.525 4.525 4.584 -0.059 RESID 25 (N): C 178.380 178.380 177.942 0.438 RESID 25 (N): CA 56.060 56.060 55.656 0.404 RESID 25 (N): CB 38.450 38.450 38.040 0.410 RESID 25 (N): H 7.920 7.920 7.584 0.336 RESID 26 (V): N 121.710 121.710 118.384 3.326 RESID 26 (V): HA 3.397 3.397 3.621 -0.224 RESID 26 (V): C 177.950 177.950 177.858 0.092 RESID 26 (V): CA 67.660 67.660 65.898 1.762 RESID 26 (V): CB 30.840 30.840 30.205 0.635 RESID 26 (V): H 8.070 8.070 7.795 0.275 RESID 27 (K): N 118.860 118.860 120.942 -2.082 RESID 27 (K): HA 4.580 4.580 4.139 0.441 RESID 27 (K): C 180.550 180.550 179.176 1.374 RESID 27 (K): CA 59.250 59.250 59.675 -0.425 RESID 27 (K): CB 33.730 33.730 32.298 1.432 RESID 27 (K): H 8.560 8.560 8.011 0.549 RESID 28 (A): N 123.440 123.440 120.713 2.727 RESID 28 (A): HA 4.160 4.160 3.965 0.195 RESID 28 (A): C 180.300 180.300 179.272 1.028 RESID 28 (A): CA 55.370 55.370 55.469 -0.099 RESID 28 (A): CB 17.710 17.710 18.308 -0.599 RESID 28 (A): H 8.060 8.060 8.659 -0.599 RESID 29 (K): N 119.940 119.940 119.494 0.446 RESID 29 (K): HA 4.207 4.207 3.967 0.239 RESID 29 (K): C 180.320 180.320 178.994 1.326 RESID 29 (K): CA 59.650 59.650 59.487 0.163 RESID 29 (K): CB 33.290 33.290 32.190 1.100 RESID 29 (K): H 7.850 7.850 7.467 0.383 RESID 30 (I): N 121.080 121.080 119.409 1.671 RESID 30 (I): HA 3.507 3.507 3.602 -0.095 RESID 30 (I): C 178.310 178.310 177.651 0.659 RESID 30 (I): CA 66.150 66.150 65.201 0.949 RESID 30 (I): CB 36.800 36.800 37.043 -0.243 RESID 30 (I): H 8.280 8.280 7.690 0.590 RESID 31 (Q): N 123.490 123.490 120.884 2.606 RESID 31 (Q): HA 3.829 3.829 4.008 -0.179 RESID 31 (Q): C 178.890 178.890 177.960 0.930 RESID 31 (Q): CA 60.000 60.000 59.113 0.887 RESID 31 (Q): CB 27.720 27.720 28.571 -0.851 RESID 31 (Q): H 8.580 8.580 8.543 0.037 RESID 32 (D): N 119.360 119.360 118.320 1.040 RESID 32 (D): HA 4.354 4.354 4.423 -0.069 RESID 32 (D): C 177.250 177.250 178.130 -0.880 RESID 32 (D): CA 57.190 57.190 56.522 0.668 RESID 32 (D): CB 40.580 40.580 41.008 -0.428 RESID 32 (D): H 8.010 8.010 7.945 0.065 RESID 33 (K): N 115.130 115.130 119.567 -4.437 RESID 33 (K): HA 4.337 4.337 4.238 0.099 RESID 33 (K): C 177.870 177.870 178.633 -0.763 RESID 33 (K): CA 58.050 58.050 57.919 0.131 RESID 33 (K): CB 34.170 34.170 33.130 1.040 RESID 33 (K): H 7.430 7.430 7.860 -0.430 RESID 34 (E): N 113.870 113.870 115.653 -1.783 RESID 34 (E): HA 4.625 4.625 4.448 0.177 RESID 34 (E): C 177.840 177.840 177.251 0.589 RESID 34 (E): CA 55.170 55.170 56.461 -1.291 RESID 34 (E): CB 32.660 32.660 30.824 1.836 RESID 34 (E): H 8.740 8.740 8.261 0.479 RESID 35 (G): N 108.650 108.650 108.890 -0.240 RESID 35 (G): C 173.960 173.960 174.414 -0.454 RESID 35 (G): CA 46.080 46.080 45.679 0.401 RESID 35 (G): H 8.530 8.530 7.941 0.589 RESID 36 (I): N 119.880 119.880 121.441 -1.561 RESID 36 (I): HA 4.445 4.445 4.321 0.124 RESID 36 (I): C 173.590 173.590 174.240 -0.650 RESID 36 (I): CA 57.750 57.750 58.076 -0.326 RESID 36 (I): CB 40.580 40.580 37.888 2.692 RESID 36 (I): H 6.150 6.150 7.630 -1.480 RESID 37 (P): HA 4.634 4.634 4.828 -0.194 RESID 37 (P): C 176.940 176.940 176.192 0.748 RESID 37 (P): CA 61.660 61.660 61.496 0.164 RESID 37 (P): CB 31.850 31.850 31.212 0.638 RESID 38 (P): HA 4.117 4.117 4.247 -0.130 RESID 38 (P): C 178.320 178.320 177.954 0.366 RESID 38 (P): CA 66.260 66.260 65.133 1.127 RESID 38 (P): CB 32.890 32.890 31.769 1.121 RESID 39 (D): N 113.380 113.380 115.168 -1.788 RESID 39 (D): HA 4.430 4.430 4.454 -0.024 RESID 39 (D): C 177.090 177.090 177.095 -0.005 RESID 39 (D): CA 55.640 55.640 55.801 -0.161 RESID 39 (D): CB 39.540 39.540 39.577 -0.037 RESID 39 (D): H 8.550 8.550 8.980 -0.430 RESID 40 (Q): N 116.780 116.780 118.496 -1.716 RESID 40 (Q): HA 4.464 4.464 4.423 0.041 RESID 40 (Q): C 175.380 175.380 176.391 -1.011 RESID 40 (Q): CA 55.640 55.640 56.557 -0.917 RESID 40 (Q): CB 30.140 30.140 30.340 -0.200 RESID 40 (Q): H 7.820 7.820 7.514 0.306 RESID 41 (Q): N 117.720 117.720 119.596 -1.876 RESID 41 (Q): HA 4.244 4.244 4.111 0.133 RESID 41 (Q): C 176.300 176.300 175.703 0.597 RESID 41 (Q): CA 56.470 56.470 57.005 -0.535 RESID 41 (Q): CB 31.650 31.650 29.483 2.167 RESID 41 (Q): H 7.480 7.480 7.393 0.087 RESID 42 (R): N 122.680 122.680 123.232 -0.552 RESID 42 (R): HA 4.500 4.500 4.571 -0.071 RESID 42 (R): C 174.050 174.050 173.754 0.296 RESID 42 (R): CA 55.050 55.050 54.886 0.164 RESID 42 (R): CB 31.750 31.750 33.639 -1.889 RESID 42 (R): H 8.530 8.530 8.013 0.517 RESID 43 (L): N 124.040 124.040 127.314 -3.274 RESID 43 (L): C 175.290 175.290 175.309 -0.019 RESID 43 (L): CA 52.980 52.980 53.560 -0.581 RESID 43 (L): CB 45.790 45.790 44.268 1.522 RESID 43 (L): H 8.820 8.820 8.600 0.220 RESID 44 (I): N 121.920 121.920 122.350 -0.430 RESID 44 (I): HA 4.992 4.992 4.900 0.092 RESID 44 (I): C 176.060 176.060 174.810 1.250 RESID 44 (I): CA 58.980 58.980 60.879 -1.899 RESID 44 (I): CB 41.420 41.420 40.318 1.102 RESID 44 (I): H 9.030 9.030 8.987 0.043 RESID 45 (F): N 125.390 125.390 128.954 -3.564 RESID 45 (F): HA 5.045 5.045 4.948 0.097 RESID 45 (F): C 174.470 174.470 175.664 -1.194 RESID 45 (F): CA 57.020 57.020 57.950 -0.930 RESID 45 (F): CB 43.760 43.760 41.457 2.303 RESID 45 (F): H 8.830 8.830 8.315 0.515 RESID 46 (A): N 132.200 132.200 122.856 9.344 RESID 46 (A): HA 3.690 3.690 4.323 -0.633 RESID 46 (A): C 177.290 177.290 177.412 -0.122 RESID 46 (A): CA 52.540 52.540 51.046 1.494 RESID 46 (A): CB 16.570 16.570 16.982 -0.412 RESID 46 (A): H 8.810 8.810 8.603 0.207 RESID 47 (G): N 102.340 102.340 105.599 -3.259 RESID 47 (G): C 173.810 173.810 173.940 -0.130 RESID 47 (G): CA 45.350 45.350 45.308 0.042 RESID 47 (G): H 8.130 8.130 7.776 0.354 RESID 48 (K): N 121.570 121.570 121.233 0.337 RESID 48 (K): HA 4.622 4.622 4.585 0.037 RESID 48 (K): C 174.700 174.700 175.874 -1.174 RESID 48 (K): CA 54.550 54.550 54.709 -0.159 RESID 48 (K): CB 34.530 34.530 33.660 0.870 RESID 48 (K): H 7.980 7.980 7.665 0.315 RESID 49 (Q): N 122.410 122.410 121.744 0.666 RESID 49 (Q): HA 4.560 4.560 4.312 0.248 RESID 49 (Q): C 175.670 175.670 175.596 0.074 RESID 49 (Q): CA 55.740 55.740 57.047 -1.307 RESID 49 (Q): CB 29.000 29.000 28.855 0.145 RESID 49 (Q): H 8.600 8.600 8.575 0.025 RESID 50 (L): N 125.520 125.520 124.238 1.282 RESID 50 (L): HA 4.090 4.090 4.111 -0.021 RESID 50 (L): C 176.660 176.660 176.710 -0.050 RESID 50 (L): CA 54.240 54.240 53.806 0.434 RESID 50 (L): CB 41.570 41.570 40.849 0.721 RESID 50 (L): H 8.530 8.530 8.085 0.445 RESID 51 (E): N 122.940 122.940 124.661 -1.721 RESID 51 (E): HA 4.488 4.488 4.048 0.440 RESID 51 (E): C 175.870 175.870 177.029 -1.159 RESID 51 (E): CA 55.960 55.960 57.319 -1.359 RESID 51 (E): CB 31.570 31.570 29.776 1.794 RESID 51 (E): H 8.400 8.400 8.226 0.174 RESID 52 (D): N 120.030 120.030 123.752 -3.722 RESID 52 (D): HA 4.359 4.359 4.529 -0.170 RESID 52 (D): C 177.330 177.330 177.522 -0.192 RESID 52 (D): CA 56.960 56.960 56.710 0.250 RESID 52 (D): CB 40.850 40.850 40.728 0.122 RESID 52 (D): H 8.160 8.160 8.623 -0.463 RESID 53 (G): N 106.660 106.660 105.672 0.988 RESID 53 (G): C 174.870 174.870 174.749 0.121 RESID 53 (G): CA 45.170 45.170 44.920 0.250 RESID 53 (G): H 9.390 9.390 8.458 0.932 RESID 54 (R): N 119.050 119.050 120.918 -1.868 RESID 54 (R): HA 4.695 4.695 4.448 0.247 RESID 54 (R): C 175.350 175.350 175.318 0.032 RESID 54 (R): CA 54.390 54.390 55.341 -0.951 RESID 54 (R): CB 32.650 32.650 31.203 1.446 RESID 54 (R): H 7.460 7.460 7.795 -0.335 RESID 55 (T): N 108.400 108.400 110.103 -1.703 RESID 55 (T): HA 5.240 5.240 5.100 0.140 RESID 55 (T): C 176.560 176.560 175.767 0.793 RESID 55 (T): CA 59.690 59.690 59.787 -0.097 RESID 55 (T): CB 72.260 72.260 71.562 0.698 RESID 55 (T): H 8.730 8.730 8.039 0.691 RESID 56 (L): N 117.920 117.920 120.450 -2.530 RESID 56 (L): HA 4.060 4.060 4.149 -0.089 RESID 56 (L): C 180.810 180.810 178.854 1.956 RESID 56 (L): CA 58.710 58.710 58.117 0.593 RESID 56 (L): CB 40.370 40.370 41.750 -1.380 RESID 56 (L): H 8.140 8.140 8.094 0.046 RESID 57 (S): N 113.330 113.330 115.629 -2.299 RESID 57 (S): HA 4.370 4.370 3.997 0.373 RESID 57 (S): C 178.310 178.310 176.746 1.564 RESID 57 (S): CA 61.080 61.080 62.142 -1.062 RESID 57 (S): CB 62.530 62.530 62.612 -0.082 RESID 57 (S): H 8.470 8.470 8.155 0.315 RESID 58 (D): N 124.190 124.190 121.434 2.756 RESID 58 (D): HA 4.296 4.296 4.256 0.040 RESID 58 (D): C 177.400 177.400 177.565 -0.165 RESID 58 (D): CA 57.180 57.180 56.800 0.380 RESID 58 (D): CB 40.100 40.100 40.349 -0.249 RESID 58 (D): H 7.930 7.930 7.982 -0.052 RESID 59 (Y): N 115.510 115.510 115.194 0.316 RESID 59 (Y): HA 4.670 4.670 4.712 -0.042 RESID 59 (Y): C 174.700 174.700 175.088 -0.388 RESID 59 (Y): CA 58.250 58.250 57.566 0.684 RESID 59 (Y): CB 40.070 40.070 38.432 1.638 RESID 59 (Y): H 7.250 7.250 7.288 -0.038 RESID 60 (N): N 115.900 115.900 114.592 1.308 RESID 60 (N): HA 4.355 4.355 4.395 -0.040 RESID 60 (N): C 174.340 174.340 174.407 -0.067 RESID 60 (N): CA 54.120 54.120 54.020 0.100 RESID 60 (N): CB 37.410 37.410 37.215 0.195 RESID 60 (N): H 8.150 8.150 7.931 0.219 RESID 61 (I): N 118.600 118.600 121.426 -2.826 RESID 61 (I): HA 3.393 3.393 3.983 -0.590 RESID 61 (I): C 174.610 174.610 174.846 -0.236 RESID 61 (I): CA 62.420 62.420 61.515 0.905 RESID 61 (I): CB 36.740 36.740 35.470 1.270 RESID 61 (I): H 7.250 7.250 8.044 -0.794 RESID 62 (Q): N 124.740 124.740 124.731 0.009 RESID 62 (Q): HA 4.506 4.506 4.544 -0.038 RESID 62 (Q): C 175.970 175.970 176.103 -0.133 RESID 62 (Q): CA 53.660 53.660 54.695 -1.035 RESID 62 (Q): CB 31.650 31.650 30.065 1.585 RESID 62 (Q): H 7.610 7.610 7.727 -0.117 RESID 63 (K): N 120.300 120.300 119.780 0.520 RESID 63 (K): HA 4.001 4.001 4.110 -0.109 RESID 63 (K): C 175.810 175.810 177.460 -1.650 RESID 63 (K): CA 57.790 57.790 57.542 0.248 RESID 63 (K): CB 32.650 32.650 32.208 0.442 RESID 63 (K): H 8.490 8.490 8.479 0.011 RESID 64 (E): N 113.950 113.950 118.361 -4.411 RESID 64 (E): HA 3.465 3.465 3.637 -0.172 RESID 64 (E): C 175.250 175.250 175.376 -0.126 RESID 64 (E): CA 57.890 57.890 57.726 0.164 RESID 64 (E): CB 25.900 25.900 28.523 -2.623 RESID 64 (E): H 9.280 9.280 8.619 0.661 RESID 65 (S): N 114.730 114.730 113.967 0.763 RESID 65 (S): HA 4.640 4.640 4.633 0.007 RESID 65 (S): C 172.160 172.160 173.829 -1.669 RESID 65 (S): CA 60.890 60.890 59.234 1.656 RESID 65 (S): CB 64.910 64.910 64.056 0.854 RESID 65 (S): H 7.670 7.670 7.561 0.109 RESID 66 (T): N 117.110 117.110 119.320 -2.210 RESID 66 (T): HA 5.270 5.270 4.829 0.441 RESID 66 (T): C 173.950 173.950 174.179 -0.229 RESID 66 (T): CA 62.340 62.340 62.378 -0.038 RESID 66 (T): CB 70.080 70.080 69.832 0.248 RESID 66 (T): H 8.730 8.730 8.402 0.328 RESID 67 (L): N 127.110 127.110 126.366 0.744 RESID 67 (L): HA 5.060 5.060 5.152 -0.092 RESID 67 (L): C 175.770 175.770 175.139 0.631 RESID 67 (L): CA 53.900 53.900 53.761 0.139 RESID 67 (L): CB 44.260 44.260 44.739 -0.479 RESID 67 (L): H 9.410 9.410 8.834 0.576 RESID 68 (H): N 118.380 118.380 119.586 -1.206 RESID 68 (H): HA 5.240 5.240 5.732 -0.492 RESID 68 (H): C 173.150 173.150 173.595 -0.445 RESID 68 (H): CA 55.000 55.000 53.658 1.342 RESID 68 (H): CB 30.530 30.530 34.172 -3.642 RESID 68 (H): H 9.230 9.230 9.165 0.065 RESID 69 (L): N 124.460 124.460 123.743 0.717 RESID 69 (L): HA 5.190 5.190 5.131 0.059 RESID 69 (L): C 175.270 175.270 174.301 0.969 RESID 69 (L): CA 53.890 53.890 54.347 -0.457 RESID 69 (L): CB 44.380 44.380 45.174 -0.794 RESID 69 (L): H 8.340 8.340 7.342 0.998 RESID 70 (V): N 126.940 126.940 121.428 5.512 RESID 70 (V): HA 4.350 4.350 4.472 -0.122 RESID 70 (V): C 174.000 174.000 174.169 -0.169 RESID 70 (V): CA 60.800 60.800 60.002 0.798 RESID 70 (V): CB 34.910 34.910 33.954 0.956 RESID 70 (V): H 9.200 9.200 7.952 1.248 RESID 71 (L): N 123.130 123.130 121.256 1.874 RESID 71 (L): HA 5.060 5.060 4.853 0.207 RESID 71 (L): C 177.830 177.830 177.222 0.608 RESID 71 (L): CA 53.940 53.940 53.337 0.603 RESID 71 (L): CB 42.850 42.850 43.027 -0.177 RESID 71 (L): H 8.120 8.120 8.425 -0.305 RESID 72 (R): N 123.490 123.490 126.703 -3.213 RESID 72 (R): HA 4.301 4.301 4.441 -0.140 RESID 72 (R): C 175.350 175.350 175.137 0.213 RESID 72 (R): CA 55.610 55.610 55.735 -0.125 RESID 72 (R): CB 31.350 31.350 29.122 2.228 RESID 72 (R): H 8.580 8.580 8.290 0.290 N HA C CA CB H RESID 3 (I): -0.245 -0.117 -0.976 0.244 0.887 -0.562 RESID 4 (F): -3.229 0.343 0.035 0.181 -0.383 0.159 RESID 5 (V): -0.757 0.040 -0.055 -0.784 0.052 0.474 RESID 6 (K): -1.931 0.233 0.616 1.106 1.877 -0.144 RESID 7 (T): -2.603 0.777 -0.052 -1.758 0.807 0.315 RESID 8 (L): 2.046 0.041 1.307 -0.030 0.214 0.943 RESID 9 (T): -1.418 0.187 -0.202 -0.938 0.363 0.011 RESID 10 (G): -1.844 ----- 0.378 0.565 ----- 0.178 RESID 11 (K): 0.299 0.030 0.469 -0.315 -0.485 -0.447 RESID 12 (T): -0.839 -0.364 -0.212 0.848 0.012 0.267 RESID 13 (I): 0.289 -0.054 0.420 -0.364 0.357 0.773 RESID 14 (T): 2.489 -0.207 -0.039 1.098 -0.930 0.271 RESID 15 (L): -0.880 0.029 -0.081 -1.501 0.524 -0.105 RESID 16 (E): -2.766 0.263 0.545 -0.538 -0.720 -0.488 RESID 17 (V): -3.003 -0.122 -1.020 -0.249 1.185 0.014 RESID 18 (E): -1.810 0.251 0.870 0.264 0.502 0.283 RESID 19 (P): ----- -0.011 -2.532 -0.453 -0.093 ----- RESID 20 (S): -6.589 -0.085 0.187 -1.906 0.368 -1.074 RESID 21 (D): -0.355 0.012 0.946 0.232 -0.609 0.310 RESID 22 (T): -4.163 0.250 0.999 -1.771 1.217 -0.337 RESID 23 (I): -0.517 -0.259 1.284 0.192 -2.145 -0.203 RESID 24 (E): -0.042 0.060 0.238 -0.190 -0.997 1.582 RESID 25 (N): 3.541 -0.059 0.438 0.404 0.410 0.336 RESID 26 (V): 3.326 -0.224 0.092 1.762 0.635 0.275 RESID 27 (K): -2.082 0.441 1.374 -0.425 1.432 0.549 RESID 28 (A): 2.727 0.195 1.028 -0.099 -0.599 -0.599 RESID 29 (K): 0.446 0.239 1.326 0.163 1.100 0.383 RESID 30 (I): 1.671 -0.095 0.659 0.949 -0.243 0.590 RESID 31 (Q): 2.606 -0.179 0.930 0.887 -0.851 0.037 RESID 32 (D): 1.040 -0.069 -0.880 0.668 -0.428 0.065 RESID 33 (K): -4.437 0.099 -0.763 0.131 1.040 -0.430 RESID 34 (E): -1.783 0.177 0.589 -1.291 1.836 0.479 RESID 35 (G): -0.240 ----- -0.454 0.401 ----- 0.589 RESID 36 (I): -1.561 0.124 -0.650 -0.326 2.692 -1.480 RESID 37 (P): ----- -0.194 0.748 0.164 0.638 ----- RESID 38 (P): ----- -0.130 0.366 1.127 1.121 ----- RESID 39 (D): -1.788 -0.024 -0.005 -0.161 -0.037 -0.430 RESID 40 (Q): -1.716 0.041 -1.011 -0.917 -0.200 0.306 RESID 41 (Q): -1.876 0.133 0.597 -0.535 2.167 0.087 RESID 42 (R): -0.552 -0.071 0.296 0.164 -1.889 0.517 RESID 43 (L): -3.274 ----- -0.019 -0.581 1.522 0.220 RESID 44 (I): -0.430 0.092 1.250 -1.899 1.102 0.043 RESID 45 (F): -3.564 0.097 -1.194 -0.930 2.303 0.515 RESID 46 (A): 9.344 -0.633 -0.122 1.494 -0.412 0.207 RESID 47 (G): -3.259 ----- -0.130 0.042 ----- 0.354 RESID 48 (K): 0.337 0.037 -1.174 -0.159 0.870 0.315 RESID 49 (Q): 0.666 0.248 0.074 -1.307 0.145 0.025 RESID 50 (L): 1.282 -0.021 -0.050 0.434 0.721 0.445 RESID 51 (E): -1.721 0.440 -1.159 -1.359 1.794 0.174 RESID 52 (D): -3.722 -0.170 -0.192 0.250 0.122 -0.463 RESID 53 (G): 0.988 ----- 0.121 0.250 ----- 0.932 RESID 54 (R): -1.868 0.247 0.032 -0.951 1.446 -0.335 RESID 55 (T): -1.703 0.140 0.793 -0.097 0.698 0.691 RESID 56 (L): -2.530 -0.089 1.956 0.593 -1.380 0.046 RESID 57 (S): -2.299 0.373 1.564 -1.062 -0.082 0.315 RESID 58 (D): 2.756 0.040 -0.165 0.380 -0.249 -0.052 RESID 59 (Y): 0.316 -0.042 -0.388 0.684 1.638 -0.038 RESID 60 (N): 1.308 -0.040 -0.067 0.100 0.195 0.219 RESID 61 (I): -2.826 -0.590 -0.236 0.905 1.270 -0.794 RESID 62 (Q): 0.009 -0.038 -0.133 -1.035 1.585 -0.117 RESID 63 (K): 0.520 -0.109 -1.650 0.248 0.442 0.011 RESID 64 (E): -4.411 -0.172 -0.126 0.164 -2.623 0.661 RESID 65 (S): 0.763 0.007 -1.669 1.656 0.854 0.109 RESID 66 (T): -2.210 0.441 -0.229 -0.038 0.248 0.328 RESID 67 (L): 0.744 -0.092 0.631 0.139 -0.479 0.576 RESID 68 (H): -1.206 -0.492 -0.445 1.342 -3.642 0.065 RESID 69 (L): 0.717 0.059 0.969 -0.457 -0.794 0.998 RESID 70 (V): 5.512 -0.122 -0.169 0.798 0.956 1.248 RESID 71 (L): 1.874 0.207 0.608 0.603 -0.177 -0.305 RESID 72 (R): -3.213 -0.140 0.213 -0.125 2.228 0.290 DATA CS_STAT_INFO N RMS: 2.574 ppm Count: 68 Average Difference: 0.582 +/- 2.526 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 74 Average Difference: -0.050 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.815 ppm Count: 71 Average Difference: -0.099 +/- 0.815 ppm DATA CS_STAT_INFO CA RMS: 0.838 ppm Count: 71 Average Difference: 0.041 +/- 0.843 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 67 Average Difference: -0.316 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 68 Average Difference: -0.155 +/- 0.504 ppm ############################################################################ For conformer 125: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.310 2.910 RESID 2 (Q): HA 5.249 5.249 5.346 -0.097 RESID 2 (Q): C 175.920 175.920 174.757 1.163 RESID 2 (Q): CA 55.080 55.080 54.494 0.586 RESID 2 (Q): CB 30.760 30.760 31.190 -0.430 RESID 2 (Q): H 8.900 8.900 8.238 0.662 RESID 3 (I): N 115.340 115.340 117.153 -1.813 RESID 3 (I): HA 4.213 4.213 4.273 -0.060 RESID 3 (I): C 172.450 172.450 173.388 -0.938 RESID 3 (I): CA 59.570 59.570 59.347 0.223 RESID 3 (I): CB 42.210 42.210 41.502 0.708 RESID 3 (I): H 8.320 8.320 8.269 0.051 RESID 4 (F): N 118.110 118.110 121.550 -3.440 RESID 4 (F): HA 5.630 5.630 5.363 0.267 RESID 4 (F): C 175.320 175.320 175.510 -0.190 RESID 4 (F): CA 55.210 55.210 55.179 0.031 RESID 4 (F): CB 41.480 41.480 40.595 0.885 RESID 4 (F): H 8.610 8.610 8.604 0.006 RESID 5 (V): N 121.000 121.000 122.735 -1.735 RESID 5 (V): HA 4.725 4.725 5.058 -0.333 RESID 5 (V): C 174.870 174.870 175.059 -0.189 RESID 5 (V): CA 60.620 60.620 61.031 -0.411 RESID 5 (V): CB 34.230 34.230 34.166 0.063 RESID 5 (V): H 9.300 9.300 8.733 0.567 RESID 6 (K): N 127.520 127.520 127.554 -0.034 RESID 6 (K): HA 5.367 5.367 5.088 0.279 RESID 6 (K): C 177.140 177.140 176.584 0.556 RESID 6 (K): CA 54.520 54.520 54.632 -0.112 RESID 6 (K): CB 35.050 35.050 34.130 0.920 RESID 6 (K): H 8.820 8.820 8.858 -0.038 RESID 7 (T): N 115.400 115.400 115.152 0.248 RESID 7 (T): HA 4.970 4.970 4.434 0.536 RESID 7 (T): C 176.910 176.910 175.396 1.514 RESID 7 (T): CA 60.470 60.470 61.580 -1.110 RESID 7 (T): CB 70.630 70.630 69.963 0.667 RESID 7 (T): H 8.730 8.730 8.927 -0.197 RESID 8 (L): N 121.330 121.330 122.120 -0.790 RESID 8 (L): HA 4.310 4.310 4.836 -0.526 RESID 8 (L): C 178.800 178.800 176.339 2.461 RESID 8 (L): CA 57.580 57.580 54.077 3.503 RESID 8 (L): CB 41.970 41.970 41.477 0.493 RESID 8 (L): H 9.100 9.100 8.776 0.324 RESID 9 (T): N 105.590 105.590 112.483 -6.893 RESID 9 (T): HA 4.428 4.428 4.414 0.014 RESID 9 (T): C 175.520 175.520 175.301 0.219 RESID 9 (T): CA 61.400 61.400 61.964 -0.564 RESID 9 (T): CB 69.140 69.140 70.040 -0.900 RESID 9 (T): H 7.630 7.630 7.635 -0.005 RESID 10 (G): N 108.890 108.890 110.608 -1.718 RESID 10 (G): C 174.070 174.070 173.766 0.304 RESID 10 (G): CA 45.460 45.460 45.058 0.402 RESID 10 (G): H 7.810 7.810 8.500 -0.690 RESID 11 (K): N 121.600 121.600 120.909 0.691 RESID 11 (K): HA 4.361 4.361 4.750 -0.389 RESID 11 (K): C 175.940 175.940 174.862 1.078 RESID 11 (K): CA 56.280 56.280 54.824 1.456 RESID 11 (K): CB 33.200 33.200 35.187 -1.987 RESID 11 (K): H 7.280 7.280 7.808 -0.528 RESID 12 (T): N 120.440 120.440 117.142 3.298 RESID 12 (T): HA 5.046 5.046 5.085 -0.039 RESID 12 (T): C 174.320 174.320 173.661 0.659 RESID 12 (T): CA 62.390 62.390 61.175 1.215 RESID 12 (T): CB 69.910 69.910 71.001 -1.091 RESID 12 (T): H 8.650 8.650 8.325 0.325 RESID 13 (I): N 127.110 127.110 125.088 2.022 RESID 13 (I): HA 4.544 4.544 4.537 0.007 RESID 13 (I): C 175.220 175.220 174.389 0.831 RESID 13 (I): CA 59.980 59.980 60.486 -0.506 RESID 13 (I): CB 40.950 40.950 42.716 -1.766 RESID 13 (I): H 9.450 9.450 8.907 0.543 RESID 14 (T): N 121.520 121.520 121.437 0.083 RESID 14 (T): HA 4.964 4.964 5.217 -0.253 RESID 14 (T): C 173.790 173.790 173.782 0.008 RESID 14 (T): CA 61.940 61.940 61.846 0.094 RESID 14 (T): CB 69.650 69.650 70.110 -0.460 RESID 14 (T): H 8.710 8.710 8.464 0.246 RESID 15 (L): N 124.800 124.800 126.785 -1.985 RESID 15 (L): HA 4.780 4.780 4.846 -0.066 RESID 15 (L): C 174.670 174.670 174.921 -0.251 RESID 15 (L): CA 52.830 52.830 53.672 -0.842 RESID 15 (L): CB 47.070 47.070 45.503 1.567 RESID 15 (L): H 8.710 8.710 8.489 0.221 RESID 16 (E): N 122.160 122.160 123.893 -1.733 RESID 16 (E): HA 4.917 4.917 4.776 0.141 RESID 16 (E): C 175.860 175.860 175.821 0.039 RESID 16 (E): CA 54.820 54.820 54.475 0.345 RESID 16 (E): CB 29.450 29.450 29.803 -0.353 RESID 16 (E): H 8.140 8.140 8.486 -0.346 RESID 17 (V): N 117.210 117.210 118.543 -1.333 RESID 17 (V): HA 4.714 4.714 4.581 0.133 RESID 17 (V): C 174.160 174.160 175.384 -1.224 RESID 17 (V): CA 58.430 58.430 59.795 -1.365 RESID 17 (V): CB 36.400 36.400 34.734 1.666 RESID 17 (V): H 8.900 8.900 8.213 0.687 RESID 18 (E): N 118.990 118.990 125.714 -6.724 RESID 18 (E): HA 5.079 5.079 4.820 0.259 RESID 18 (E): C 176.160 176.160 175.987 0.173 RESID 18 (E): CA 52.720 52.720 52.678 0.042 RESID 18 (E): CB 30.310 30.310 30.988 -0.677 RESID 18 (E): H 8.640 8.640 8.540 0.100 RESID 19 (P): HA 4.141 4.141 4.395 -0.254 RESID 19 (P): C 175.310 175.310 177.156 -1.846 RESID 19 (P): CA 65.470 65.470 64.958 0.512 RESID 19 (P): CB 31.950 31.950 32.279 -0.329 RESID 20 (S): N 103.400 103.400 112.280 -8.880 RESID 20 (S): HA 4.370 4.370 4.381 -0.011 RESID 20 (S): C 174.660 174.660 173.777 0.883 RESID 20 (S): CA 57.400 57.400 58.862 -1.462 RESID 20 (S): CB 63.370 63.370 62.509 0.861 RESID 20 (S): H 7.040 7.040 8.038 -0.998 RESID 21 (D): N 123.480 123.480 123.313 0.167 RESID 21 (D): HA 4.695 4.695 4.639 0.056 RESID 21 (D): C 176.360 176.360 175.885 0.475 RESID 21 (D): CA 55.700 55.700 54.640 1.060 RESID 21 (D): CB 40.800 40.800 41.417 -0.617 RESID 21 (D): H 8.030 8.030 7.587 0.443 RESID 22 (T): N 108.800 108.800 112.916 -4.116 RESID 22 (T): HA 4.920 4.920 4.352 0.568 RESID 22 (T): C 176.750 176.750 176.088 0.662 RESID 22 (T): CA 59.690 59.690 62.077 -2.387 RESID 22 (T): CB 71.200 71.200 69.909 1.290 RESID 22 (T): H 7.900 7.900 8.467 -0.567 RESID 23 (I): N 121.190 121.190 122.543 -1.353 RESID 23 (I): HA 3.657 3.657 3.747 -0.090 RESID 23 (I): C 179.040 179.040 177.960 1.080 RESID 23 (I): CA 62.260 62.260 61.931 0.329 RESID 23 (I): CB 34.350 34.350 35.741 -1.391 RESID 23 (I): H 8.560 8.560 9.102 -0.542 RESID 24 (E): N 120.830 120.830 120.115 0.715 RESID 24 (E): HA 3.917 3.917 3.937 -0.020 RESID 24 (E): C 178.640 178.640 178.649 -0.009 RESID 24 (E): CA 60.220 60.220 59.847 0.373 RESID 24 (E): CB 28.280 28.280 29.124 -0.844 RESID 24 (E): H 9.760 9.760 7.934 1.826 RESID 25 (N): N 120.570 120.570 116.735 3.835 RESID 25 (N): HA 4.525 4.525 4.635 -0.110 RESID 25 (N): C 178.380 178.380 177.784 0.596 RESID 25 (N): CA 56.060 56.060 55.367 0.693 RESID 25 (N): CB 38.450 38.450 38.116 0.334 RESID 25 (N): H 7.920 7.920 7.693 0.227 RESID 26 (V): N 121.710 121.710 119.705 2.005 RESID 26 (V): HA 3.397 3.397 3.543 -0.146 RESID 26 (V): C 177.950 177.950 177.903 0.047 RESID 26 (V): CA 67.660 67.660 66.023 1.637 RESID 26 (V): CB 30.840 30.840 30.109 0.731 RESID 26 (V): H 8.070 8.070 7.876 0.194 RESID 27 (K): N 118.860 118.860 119.575 -0.715 RESID 27 (K): HA 4.580 4.580 4.309 0.271 RESID 27 (K): C 180.550 180.550 179.082 1.468 RESID 27 (K): CA 59.250 59.250 59.217 0.033 RESID 27 (K): CB 33.730 33.730 32.031 1.699 RESID 27 (K): H 8.560 8.560 8.143 0.417 RESID 28 (A): N 123.440 123.440 123.297 0.143 RESID 28 (A): HA 4.160 4.160 3.974 0.186 RESID 28 (A): C 180.300 180.300 179.052 1.248 RESID 28 (A): CA 55.370 55.370 55.420 -0.050 RESID 28 (A): CB 17.710 17.710 18.291 -0.581 RESID 28 (A): H 8.060 8.060 7.957 0.103 RESID 29 (K): N 119.940 119.940 119.382 0.558 RESID 29 (K): HA 4.207 4.207 3.928 0.279 RESID 29 (K): C 180.320 180.320 179.421 0.899 RESID 29 (K): CA 59.650 59.650 59.474 0.176 RESID 29 (K): CB 33.290 33.290 32.237 1.053 RESID 29 (K): H 7.850 7.850 7.504 0.346 RESID 30 (I): N 121.080 121.080 119.756 1.324 RESID 30 (I): HA 3.507 3.507 3.652 -0.145 RESID 30 (I): C 178.310 178.310 177.319 0.991 RESID 30 (I): CA 66.150 66.150 65.155 0.995 RESID 30 (I): CB 36.800 36.800 37.737 -0.937 RESID 30 (I): H 8.280 8.280 8.236 0.044 RESID 31 (Q): N 123.490 123.490 121.216 2.274 RESID 31 (Q): HA 3.829 3.829 4.038 -0.209 RESID 31 (Q): C 178.890 178.890 178.120 0.770 RESID 31 (Q): CA 60.000 60.000 59.020 0.980 RESID 31 (Q): CB 27.720 27.720 28.381 -0.661 RESID 31 (Q): H 8.580 8.580 8.171 0.409 RESID 32 (D): N 119.360 119.360 117.893 1.467 RESID 32 (D): HA 4.354 4.354 4.433 -0.079 RESID 32 (D): C 177.250 177.250 177.690 -0.440 RESID 32 (D): CA 57.190 57.190 56.605 0.585 RESID 32 (D): CB 40.580 40.580 40.963 -0.383 RESID 32 (D): H 8.010 8.010 8.326 -0.316 RESID 33 (K): N 115.130 115.130 117.874 -2.744 RESID 33 (K): HA 4.337 4.337 4.391 -0.054 RESID 33 (K): C 177.870 177.870 177.868 0.002 RESID 33 (K): CA 58.050 58.050 57.146 0.904 RESID 33 (K): CB 34.170 34.170 34.458 -0.288 RESID 33 (K): H 7.430 7.430 7.446 -0.016 RESID 34 (E): N 113.870 113.870 115.480 -1.610 RESID 34 (E): HA 4.625 4.625 4.467 0.158 RESID 34 (E): C 177.840 177.840 177.105 0.735 RESID 34 (E): CA 55.170 55.170 55.749 -0.579 RESID 34 (E): CB 32.660 32.660 31.111 1.549 RESID 34 (E): H 8.740 8.740 8.467 0.273 RESID 35 (G): N 108.650 108.650 109.680 -1.030 RESID 35 (G): C 173.960 173.960 174.653 -0.693 RESID 35 (G): CA 46.080 46.080 46.102 -0.022 RESID 35 (G): H 8.530 8.530 7.759 0.771 RESID 36 (I): N 119.880 119.880 120.989 -1.109 RESID 36 (I): HA 4.445 4.445 4.255 0.190 RESID 36 (I): C 173.590 173.590 174.173 -0.583 RESID 36 (I): CA 57.750 57.750 58.057 -0.307 RESID 36 (I): CB 40.580 40.580 38.232 2.348 RESID 36 (I): H 6.150 6.150 7.668 -1.518 RESID 37 (P): HA 4.634 4.634 4.546 0.088 RESID 37 (P): C 176.940 176.940 176.451 0.489 RESID 37 (P): CA 61.660 61.660 61.650 0.010 RESID 37 (P): CB 31.850 31.850 31.056 0.794 RESID 38 (P): HA 4.117 4.117 4.115 0.002 RESID 38 (P): C 178.320 178.320 178.704 -0.384 RESID 38 (P): CA 66.260 66.260 65.858 0.402 RESID 38 (P): CB 32.890 32.890 31.889 1.001 RESID 39 (D): N 113.380 113.380 117.503 -4.123 RESID 39 (D): HA 4.430 4.430 4.313 0.117 RESID 39 (D): C 177.090 177.090 178.010 -0.920 RESID 39 (D): CA 55.640 55.640 57.196 -1.556 RESID 39 (D): CB 39.540 39.540 40.469 -0.929 RESID 39 (D): H 8.550 8.550 8.634 -0.084 RESID 40 (Q): N 116.780 116.780 116.408 0.372 RESID 40 (Q): HA 4.464 4.464 4.365 0.099 RESID 40 (Q): C 175.380 175.380 176.254 -0.874 RESID 40 (Q): CA 55.640 55.640 55.842 -0.202 RESID 40 (Q): CB 30.140 30.140 29.543 0.597 RESID 40 (Q): H 7.820 7.820 7.792 0.028 RESID 41 (Q): N 117.720 117.720 119.134 -1.414 RESID 41 (Q): HA 4.244 4.244 4.583 -0.339 RESID 41 (Q): C 176.300 176.300 175.427 0.873 RESID 41 (Q): CA 56.470 56.470 56.249 0.221 RESID 41 (Q): CB 31.650 31.650 29.737 1.913 RESID 41 (Q): H 7.480 7.480 7.464 0.016 RESID 42 (R): N 122.680 122.680 122.537 0.143 RESID 42 (R): HA 4.500 4.500 4.656 -0.156 RESID 42 (R): C 174.050 174.050 174.344 -0.294 RESID 42 (R): CA 55.050 55.050 53.204 1.846 RESID 42 (R): CB 31.750 31.750 32.255 -0.505 RESID 42 (R): H 8.530 8.530 8.008 0.522 RESID 43 (L): N 124.040 124.040 125.772 -1.732 RESID 43 (L): C 175.290 175.290 175.769 -0.479 RESID 43 (L): CA 52.980 52.980 53.843 -0.863 RESID 43 (L): CB 45.790 45.790 44.256 1.534 RESID 43 (L): H 8.820 8.820 8.716 0.104 RESID 44 (I): N 121.920 121.920 121.715 0.205 RESID 44 (I): HA 4.992 4.992 4.780 0.212 RESID 44 (I): C 176.060 176.060 174.618 1.442 RESID 44 (I): CA 58.980 58.980 59.336 -0.356 RESID 44 (I): CB 41.420 41.420 40.097 1.323 RESID 44 (I): H 9.030 9.030 8.778 0.252 RESID 45 (F): N 125.390 125.390 127.153 -1.763 RESID 45 (F): HA 5.045 5.045 4.903 0.142 RESID 45 (F): C 174.470 174.470 174.424 0.046 RESID 45 (F): CA 57.020 57.020 56.242 0.778 RESID 45 (F): CB 43.760 43.760 42.989 0.771 RESID 45 (F): H 8.830 8.830 8.559 0.271 RESID 46 (A): N 132.200 132.200 129.824 2.376 RESID 46 (A): HA 3.690 3.690 3.623 0.067 RESID 46 (A): C 177.290 177.290 177.236 0.054 RESID 46 (A): CA 52.540 52.540 53.073 -0.533 RESID 46 (A): CB 16.570 16.570 16.758 -0.188 RESID 46 (A): H 8.810 8.810 8.897 -0.087 RESID 47 (G): N 102.340 102.340 103.389 -1.049 RESID 47 (G): C 173.810 173.810 174.311 -0.501 RESID 47 (G): CA 45.350 45.350 45.223 0.127 RESID 47 (G): H 8.130 8.130 8.315 -0.185 RESID 48 (K): N 121.570 121.570 121.129 0.441 RESID 48 (K): HA 4.622 4.622 4.570 0.052 RESID 48 (K): C 174.700 174.700 175.319 -0.619 RESID 48 (K): CA 54.550 54.550 54.895 -0.346 RESID 48 (K): CB 34.530 34.530 34.916 -0.386 RESID 48 (K): H 7.980 7.980 8.028 -0.048 RESID 49 (Q): N 122.410 122.410 124.822 -2.412 RESID 49 (Q): HA 4.560 4.560 4.301 0.259 RESID 49 (Q): C 175.670 175.670 175.617 0.053 RESID 49 (Q): CA 55.740 55.740 56.204 -0.464 RESID 49 (Q): CB 29.000 29.000 29.299 -0.299 RESID 49 (Q): H 8.600 8.600 8.615 -0.015 RESID 50 (L): N 125.520 125.520 128.127 -2.607 RESID 50 (L): HA 4.090 4.090 4.058 0.032 RESID 50 (L): C 176.660 176.660 176.915 -0.255 RESID 50 (L): CA 54.240 54.240 54.553 -0.313 RESID 50 (L): CB 41.570 41.570 41.379 0.191 RESID 50 (L): H 8.530 8.530 8.269 0.261 RESID 51 (E): N 122.940 122.940 125.353 -2.413 RESID 51 (E): HA 4.488 4.488 4.293 0.195 RESID 51 (E): C 175.870 175.870 176.872 -1.002 RESID 51 (E): CA 55.960 55.960 56.416 -0.456 RESID 51 (E): CB 31.570 31.570 31.083 0.487 RESID 51 (E): H 8.400 8.400 8.194 0.206 RESID 52 (D): N 120.030 120.030 125.453 -5.423 RESID 52 (D): HA 4.359 4.359 4.604 -0.245 RESID 52 (D): C 177.330 177.330 176.924 0.406 RESID 52 (D): CA 56.960 56.960 55.921 1.039 RESID 52 (D): CB 40.850 40.850 41.340 -0.490 RESID 52 (D): H 8.160 8.160 8.660 -0.500 RESID 53 (G): N 106.660 106.660 106.172 0.488 RESID 53 (G): C 174.870 174.870 174.049 0.821 RESID 53 (G): CA 45.170 45.170 44.825 0.345 RESID 53 (G): H 9.390 9.390 8.516 0.874 RESID 54 (R): N 119.050 119.050 119.933 -0.883 RESID 54 (R): HA 4.695 4.695 4.734 -0.039 RESID 54 (R): C 175.350 175.350 175.018 0.332 RESID 54 (R): CA 54.390 54.390 54.113 0.277 RESID 54 (R): CB 32.650 32.650 34.053 -1.403 RESID 54 (R): H 7.460 7.460 7.455 0.005 RESID 55 (T): N 108.400 108.400 113.029 -4.629 RESID 55 (T): HA 5.240 5.240 5.033 0.207 RESID 55 (T): C 176.560 176.560 176.415 0.145 RESID 55 (T): CA 59.690 59.690 60.274 -0.584 RESID 55 (T): CB 72.260 72.260 70.769 1.491 RESID 55 (T): H 8.730 8.730 8.855 -0.125 RESID 56 (L): N 117.920 117.920 120.639 -2.719 RESID 56 (L): HA 4.060 4.060 3.969 0.091 RESID 56 (L): C 180.810 180.810 178.845 1.965 RESID 56 (L): CA 58.710 58.710 58.461 0.249 RESID 56 (L): CB 40.370 40.370 41.002 -0.632 RESID 56 (L): H 8.140 8.140 8.615 -0.475 RESID 57 (S): N 113.330 113.330 114.527 -1.197 RESID 57 (S): HA 4.370 4.370 4.197 0.173 RESID 57 (S): C 178.310 178.310 176.857 1.453 RESID 57 (S): CA 61.080 61.080 61.310 -0.230 RESID 57 (S): CB 62.530 62.530 62.082 0.448 RESID 57 (S): H 8.470 8.470 7.974 0.496 RESID 58 (D): N 124.190 124.190 123.355 0.835 RESID 58 (D): HA 4.296 4.296 4.218 0.078 RESID 58 (D): C 177.400 177.400 176.499 0.901 RESID 58 (D): CA 57.180 57.180 57.080 0.101 RESID 58 (D): CB 40.100 40.100 40.256 -0.156 RESID 58 (D): H 7.930 7.930 7.742 0.188 RESID 59 (Y): N 115.510 115.510 113.508 2.002 RESID 59 (Y): HA 4.670 4.670 4.774 -0.104 RESID 59 (Y): C 174.700 174.700 175.082 -0.382 RESID 59 (Y): CA 58.250 58.250 56.624 1.626 RESID 59 (Y): CB 40.070 40.070 38.479 1.591 RESID 59 (Y): H 7.250 7.250 7.188 0.062 RESID 60 (N): N 115.900 115.900 118.824 -2.924 RESID 60 (N): HA 4.355 4.355 4.360 -0.005 RESID 60 (N): C 174.340 174.340 174.658 -0.318 RESID 60 (N): CA 54.120 54.120 54.202 -0.082 RESID 60 (N): CB 37.410 37.410 37.295 0.115 RESID 60 (N): H 8.150 8.150 7.794 0.356 RESID 61 (I): N 118.600 118.600 119.676 -1.076 RESID 61 (I): HA 3.393 3.393 3.756 -0.363 RESID 61 (I): C 174.610 174.610 175.195 -0.585 RESID 61 (I): CA 62.420 62.420 61.715 0.705 RESID 61 (I): CB 36.740 36.740 38.387 -1.647 RESID 61 (I): H 7.250 7.250 8.367 -1.117 RESID 62 (Q): N 124.740 124.740 124.706 0.034 RESID 62 (Q): HA 4.506 4.506 4.653 -0.147 RESID 62 (Q): C 175.970 175.970 174.870 1.100 RESID 62 (Q): CA 53.660 53.660 54.080 -0.420 RESID 62 (Q): CB 31.650 31.650 33.047 -1.397 RESID 62 (Q): H 7.610 7.610 8.126 -0.516 RESID 63 (K): N 120.300 120.300 122.178 -1.878 RESID 63 (K): HA 4.001 4.001 3.811 0.190 RESID 63 (K): C 175.810 175.810 176.726 -0.916 RESID 63 (K): CA 57.790 57.790 58.401 -0.611 RESID 63 (K): CB 32.650 32.650 32.147 0.503 RESID 63 (K): H 8.490 8.490 8.600 -0.110 RESID 64 (E): N 113.950 113.950 121.593 -7.643 RESID 64 (E): HA 3.465 3.465 3.491 -0.026 RESID 64 (E): C 175.250 175.250 175.821 -0.571 RESID 64 (E): CA 57.890 57.890 57.403 0.487 RESID 64 (E): CB 25.900 25.900 27.867 -1.967 RESID 64 (E): H 9.280 9.280 8.701 0.579 RESID 65 (S): N 114.730 114.730 114.051 0.679 RESID 65 (S): HA 4.640 4.640 4.366 0.274 RESID 65 (S): C 172.160 172.160 174.163 -2.003 RESID 65 (S): CA 60.890 60.890 60.787 0.103 RESID 65 (S): CB 64.910 64.910 64.159 0.751 RESID 65 (S): H 7.670 7.670 7.895 -0.225 RESID 66 (T): N 117.110 117.110 116.861 0.249 RESID 66 (T): HA 5.270 5.270 5.241 0.029 RESID 66 (T): C 173.950 173.950 173.699 0.251 RESID 66 (T): CA 62.340 62.340 61.592 0.748 RESID 66 (T): CB 70.080 70.080 71.261 -1.181 RESID 66 (T): H 8.730 8.730 8.321 0.409 RESID 67 (L): N 127.110 127.110 127.294 -0.184 RESID 67 (L): HA 5.060 5.060 5.189 -0.129 RESID 67 (L): C 175.770 175.770 175.702 0.068 RESID 67 (L): CA 53.900 53.900 53.661 0.239 RESID 67 (L): CB 44.260 44.260 42.913 1.347 RESID 67 (L): H 9.410 9.410 8.731 0.679 RESID 68 (H): N 118.380 118.380 123.004 -4.624 RESID 68 (H): HA 5.240 5.240 5.258 -0.018 RESID 68 (H): C 173.150 173.150 173.791 -0.641 RESID 68 (H): CA 55.000 55.000 54.672 0.328 RESID 68 (H): CB 30.530 30.530 32.770 -2.240 RESID 68 (H): H 9.230 9.230 8.816 0.414 RESID 69 (L): N 124.460 124.460 127.184 -2.724 RESID 69 (L): HA 5.190 5.190 4.796 0.394 RESID 69 (L): C 175.270 175.270 174.216 1.054 RESID 69 (L): CA 53.890 53.890 53.590 0.300 RESID 69 (L): CB 44.380 44.380 44.307 0.073 RESID 69 (L): H 8.340 8.340 8.086 0.254 RESID 70 (V): N 126.940 126.940 125.723 1.217 RESID 70 (V): HA 4.350 4.350 4.031 0.319 RESID 70 (V): C 174.000 174.000 174.911 -0.911 RESID 70 (V): CA 60.800 60.800 61.783 -0.983 RESID 70 (V): CB 34.910 34.910 32.495 2.414 RESID 70 (V): H 9.200 9.200 8.466 0.734 RESID 71 (L): N 123.130 123.130 123.738 -0.608 RESID 71 (L): HA 5.060 5.060 4.941 0.119 RESID 71 (L): C 177.830 177.830 177.465 0.365 RESID 71 (L): CA 53.940 53.940 53.780 0.160 RESID 71 (L): CB 42.850 42.850 45.398 -2.548 RESID 71 (L): H 8.120 8.120 8.370 -0.250 RESID 72 (R): N 123.490 123.490 124.485 -0.995 RESID 72 (R): HA 4.301 4.301 4.484 -0.183 RESID 72 (R): C 175.350 175.350 176.006 -0.656 RESID 72 (R): CA 55.610 55.610 55.375 0.235 RESID 72 (R): CB 31.350 31.350 28.709 2.641 RESID 72 (R): H 8.580 8.580 8.483 0.097 N HA C CA CB H RESID 3 (I): -1.813 -0.060 -0.938 0.223 0.708 0.051 RESID 4 (F): -3.440 0.267 -0.190 0.031 0.885 0.006 RESID 5 (V): -1.735 -0.333 -0.189 -0.411 0.063 0.567 RESID 6 (K): -0.034 0.279 0.556 -0.112 0.920 -0.038 RESID 7 (T): 0.248 0.536 1.514 -1.110 0.667 -0.197 RESID 8 (L): -0.790 -0.526 2.461 3.503 0.493 0.324 RESID 9 (T): -6.893 0.014 0.219 -0.564 -0.900 -0.005 RESID 10 (G): -1.718 ----- 0.304 0.402 ----- -0.690 RESID 11 (K): 0.691 -0.389 1.078 1.456 -1.987 -0.528 RESID 12 (T): 3.298 -0.039 0.659 1.215 -1.091 0.325 RESID 13 (I): 2.022 0.007 0.831 -0.506 -1.766 0.543 RESID 14 (T): 0.083 -0.253 0.008 0.094 -0.460 0.246 RESID 15 (L): -1.985 -0.066 -0.251 -0.842 1.567 0.221 RESID 16 (E): -1.733 0.141 0.039 0.345 -0.353 -0.346 RESID 17 (V): -1.333 0.133 -1.224 -1.365 1.666 0.687 RESID 18 (E): -6.724 0.259 0.173 0.042 -0.677 0.100 RESID 19 (P): ----- -0.254 -1.846 0.512 -0.329 ----- RESID 20 (S): -8.880 -0.011 0.883 -1.462 0.861 -0.998 RESID 21 (D): 0.167 0.056 0.475 1.060 -0.617 0.443 RESID 22 (T): -4.116 0.568 0.662 -2.387 1.290 -0.567 RESID 23 (I): -1.353 -0.090 1.080 0.329 -1.391 -0.542 RESID 24 (E): 0.715 -0.020 -0.009 0.373 -0.844 1.826 RESID 25 (N): 3.835 -0.110 0.596 0.693 0.334 0.227 RESID 26 (V): 2.005 -0.146 0.047 1.637 0.731 0.194 RESID 27 (K): -0.715 0.271 1.468 0.033 1.699 0.417 RESID 28 (A): 0.143 0.186 1.248 -0.050 -0.581 0.103 RESID 29 (K): 0.558 0.279 0.899 0.176 1.053 0.346 RESID 30 (I): 1.324 -0.145 0.991 0.995 -0.937 0.044 RESID 31 (Q): 2.274 -0.209 0.770 0.980 -0.661 0.409 RESID 32 (D): 1.467 -0.079 -0.440 0.585 -0.383 -0.316 RESID 33 (K): -2.744 -0.054 0.002 0.904 -0.288 -0.016 RESID 34 (E): -1.610 0.158 0.735 -0.579 1.549 0.273 RESID 35 (G): -1.030 ----- -0.693 -0.022 ----- 0.771 RESID 36 (I): -1.109 0.190 -0.583 -0.307 2.348 -1.518 RESID 37 (P): ----- 0.088 0.489 0.010 0.794 ----- RESID 38 (P): ----- 0.002 -0.384 0.402 1.001 ----- RESID 39 (D): -4.123 0.117 -0.920 -1.556 -0.929 -0.084 RESID 40 (Q): 0.372 0.099 -0.874 -0.202 0.597 0.028 RESID 41 (Q): -1.414 -0.339 0.873 0.221 1.913 0.016 RESID 42 (R): 0.143 -0.156 -0.294 1.846 -0.505 0.522 RESID 43 (L): -1.732 ----- -0.479 -0.863 1.534 0.104 RESID 44 (I): 0.205 0.212 1.442 -0.356 1.323 0.252 RESID 45 (F): -1.763 0.142 0.046 0.778 0.771 0.271 RESID 46 (A): 2.376 0.067 0.054 -0.533 -0.188 -0.087 RESID 47 (G): -1.049 ----- -0.501 0.127 ----- -0.185 RESID 48 (K): 0.441 0.052 -0.619 -0.346 -0.386 -0.048 RESID 49 (Q): -2.412 0.259 0.053 -0.464 -0.299 -0.015 RESID 50 (L): -2.607 0.032 -0.255 -0.313 0.191 0.261 RESID 51 (E): -2.413 0.195 -1.002 -0.456 0.487 0.206 RESID 52 (D): -5.423 -0.245 0.406 1.039 -0.490 -0.500 RESID 53 (G): 0.488 ----- 0.821 0.345 ----- 0.874 RESID 54 (R): -0.883 -0.039 0.332 0.277 -1.403 0.005 RESID 55 (T): -4.629 0.207 0.145 -0.584 1.491 -0.125 RESID 56 (L): -2.719 0.091 1.965 0.249 -0.632 -0.475 RESID 57 (S): -1.197 0.173 1.453 -0.230 0.448 0.496 RESID 58 (D): 0.835 0.078 0.901 0.101 -0.156 0.188 RESID 59 (Y): 2.002 -0.104 -0.382 1.626 1.591 0.062 RESID 60 (N): -2.924 -0.005 -0.318 -0.082 0.115 0.356 RESID 61 (I): -1.076 -0.363 -0.585 0.705 -1.647 -1.117 RESID 62 (Q): 0.034 -0.147 1.100 -0.420 -1.397 -0.516 RESID 63 (K): -1.878 0.190 -0.916 -0.611 0.503 -0.110 RESID 64 (E): -7.643 -0.026 -0.571 0.487 -1.967 0.579 RESID 65 (S): 0.679 0.274 -2.003 0.103 0.751 -0.225 RESID 66 (T): 0.249 0.029 0.251 0.748 -1.181 0.409 RESID 67 (L): -0.184 -0.129 0.068 0.239 1.347 0.679 RESID 68 (H): -4.624 -0.018 -0.641 0.328 -2.240 0.414 RESID 69 (L): -2.724 0.394 1.054 0.300 0.073 0.254 RESID 70 (V): 1.217 0.319 -0.911 -0.983 2.414 0.734 RESID 71 (L): -0.608 0.119 0.365 0.160 -2.548 -0.250 RESID 72 (R): -0.995 -0.183 -0.656 0.235 2.641 0.097 DATA CS_STAT_INFO N RMS: 2.729 ppm Count: 68 Average Difference: 1.088 +/- 2.521 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 74 Average Difference: -0.058 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 71 Average Difference: -0.169 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 0.867 ppm Count: 71 Average Difference: -0.124 +/- 0.864 ppm DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 67 Average Difference: -0.107 +/- 1.192 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 68 Average Difference: -0.090 +/- 0.498 ppm ############################################################################ For conformer 126: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.455 2.765 RESID 2 (Q): HA 5.249 5.249 5.225 0.024 RESID 2 (Q): C 175.920 175.920 175.601 0.319 RESID 2 (Q): CA 55.080 55.080 54.882 0.198 RESID 2 (Q): CB 30.760 30.760 29.732 1.028 RESID 2 (Q): H 8.900 8.900 8.668 0.232 RESID 3 (I): N 115.340 115.340 116.968 -1.628 RESID 3 (I): HA 4.213 4.213 4.492 -0.279 RESID 3 (I): C 172.450 172.450 173.555 -1.105 RESID 3 (I): CA 59.570 59.570 59.024 0.546 RESID 3 (I): CB 42.210 42.210 41.157 1.053 RESID 3 (I): H 8.320 8.320 7.815 0.505 RESID 4 (F): N 118.110 118.110 121.002 -2.892 RESID 4 (F): HA 5.630 5.630 5.435 0.195 RESID 4 (F): C 175.320 175.320 175.305 0.015 RESID 4 (F): CA 55.210 55.210 55.352 -0.142 RESID 4 (F): CB 41.480 41.480 42.046 -0.566 RESID 4 (F): H 8.610 8.610 8.993 -0.383 RESID 5 (V): N 121.000 121.000 121.281 -0.281 RESID 5 (V): HA 4.725 4.725 4.820 -0.095 RESID 5 (V): C 174.870 174.870 174.606 0.264 RESID 5 (V): CA 60.620 60.620 61.214 -0.594 RESID 5 (V): CB 34.230 34.230 33.837 0.393 RESID 5 (V): H 9.300 9.300 9.253 0.047 RESID 6 (K): N 127.520 127.520 129.270 -1.750 RESID 6 (K): HA 5.367 5.367 5.123 0.244 RESID 6 (K): C 177.140 177.140 176.310 0.830 RESID 6 (K): CA 54.520 54.520 54.826 -0.306 RESID 6 (K): CB 35.050 35.050 35.433 -0.383 RESID 6 (K): H 8.820 8.820 9.031 -0.211 RESID 7 (T): N 115.400 115.400 116.860 -1.460 RESID 7 (T): HA 4.970 4.970 4.494 0.476 RESID 7 (T): C 176.910 176.910 175.660 1.250 RESID 7 (T): CA 60.470 60.470 59.830 0.640 RESID 7 (T): CB 70.630 70.630 70.884 -0.254 RESID 7 (T): H 8.730 8.730 8.703 0.027 RESID 8 (L): N 121.330 121.330 119.422 1.908 RESID 8 (L): HA 4.310 4.310 4.296 0.013 RESID 8 (L): C 178.800 178.800 178.130 0.670 RESID 8 (L): CA 57.580 57.580 57.656 -0.076 RESID 8 (L): CB 41.970 41.970 42.110 -0.140 RESID 8 (L): H 9.100 9.100 8.657 0.443 RESID 9 (T): N 105.590 105.590 108.031 -2.441 RESID 9 (T): HA 4.428 4.428 4.264 0.164 RESID 9 (T): C 175.520 175.520 175.289 0.231 RESID 9 (T): CA 61.400 61.400 62.615 -1.215 RESID 9 (T): CB 69.140 69.140 68.913 0.227 RESID 9 (T): H 7.630 7.630 7.847 -0.217 RESID 10 (G): N 108.890 108.890 110.831 -1.941 RESID 10 (G): C 174.070 174.070 173.408 0.662 RESID 10 (G): CA 45.460 45.460 44.773 0.687 RESID 10 (G): H 7.810 7.810 7.659 0.151 RESID 11 (K): N 121.600 121.600 121.569 0.031 RESID 11 (K): HA 4.361 4.361 4.346 0.015 RESID 11 (K): C 175.940 175.940 175.460 0.480 RESID 11 (K): CA 56.280 56.280 56.472 -0.193 RESID 11 (K): CB 33.200 33.200 33.212 -0.012 RESID 11 (K): H 7.280 7.280 7.594 -0.314 RESID 12 (T): N 120.440 120.440 120.338 0.102 RESID 12 (T): HA 5.046 5.046 5.171 -0.125 RESID 12 (T): C 174.320 174.320 174.549 -0.229 RESID 12 (T): CA 62.390 62.390 62.097 0.293 RESID 12 (T): CB 69.910 69.910 70.037 -0.127 RESID 12 (T): H 8.650 8.650 8.193 0.457 RESID 13 (I): N 127.110 127.110 125.142 1.968 RESID 13 (I): HA 4.544 4.544 4.492 0.052 RESID 13 (I): C 175.220 175.220 174.793 0.427 RESID 13 (I): CA 59.980 59.980 60.571 -0.591 RESID 13 (I): CB 40.950 40.950 41.703 -0.753 RESID 13 (I): H 9.450 9.450 8.926 0.524 RESID 14 (T): N 121.520 121.520 123.494 -1.974 RESID 14 (T): HA 4.964 4.964 4.590 0.374 RESID 14 (T): C 173.790 173.790 173.998 -0.208 RESID 14 (T): CA 61.940 61.940 62.700 -0.760 RESID 14 (T): CB 69.650 69.650 69.461 0.189 RESID 14 (T): H 8.710 8.710 8.547 0.163 RESID 15 (L): N 124.800 124.800 128.666 -3.866 RESID 15 (L): HA 4.780 4.780 4.669 0.111 RESID 15 (L): C 174.670 174.670 176.341 -1.671 RESID 15 (L): CA 52.830 52.830 53.404 -0.573 RESID 15 (L): CB 47.070 47.070 44.309 2.761 RESID 15 (L): H 8.710 8.710 8.427 0.283 RESID 16 (E): N 122.160 122.160 122.510 -0.350 RESID 16 (E): HA 4.917 4.917 4.583 0.334 RESID 16 (E): C 175.860 175.860 176.455 -0.595 RESID 16 (E): CA 54.820 54.820 55.765 -0.945 RESID 16 (E): CB 29.450 29.450 30.090 -0.640 RESID 16 (E): H 8.140 8.140 8.492 -0.352 RESID 17 (V): N 117.210 117.210 119.110 -1.900 RESID 17 (V): HA 4.714 4.714 4.834 -0.120 RESID 17 (V): C 174.160 174.160 175.154 -0.994 RESID 17 (V): CA 58.430 58.430 58.986 -0.556 RESID 17 (V): CB 36.400 36.400 35.362 1.038 RESID 17 (V): H 8.900 8.900 8.822 0.078 RESID 18 (E): N 118.990 118.990 120.843 -1.853 RESID 18 (E): HA 5.079 5.079 4.926 0.153 RESID 18 (E): C 176.160 176.160 176.118 0.042 RESID 18 (E): CA 52.720 52.720 52.847 -0.127 RESID 18 (E): CB 30.310 30.310 30.242 0.068 RESID 18 (E): H 8.640 8.640 9.123 -0.483 RESID 19 (P): HA 4.141 4.141 4.184 -0.043 RESID 19 (P): C 175.310 175.310 178.303 -2.993 RESID 19 (P): CA 65.470 65.470 65.808 -0.338 RESID 19 (P): CB 31.950 31.950 31.903 0.047 RESID 20 (S): N 103.400 103.400 110.290 -6.890 RESID 20 (S): HA 4.370 4.370 4.255 0.115 RESID 20 (S): C 174.660 174.660 174.037 0.623 RESID 20 (S): CA 57.400 57.400 58.717 -1.317 RESID 20 (S): CB 63.370 63.370 63.020 0.350 RESID 20 (S): H 7.040 7.040 8.024 -0.984 RESID 21 (D): N 123.480 123.480 122.673 0.807 RESID 21 (D): HA 4.695 4.695 4.647 0.048 RESID 21 (D): C 176.360 176.360 176.103 0.257 RESID 21 (D): CA 55.700 55.700 55.549 0.151 RESID 21 (D): CB 40.800 40.800 41.513 -0.713 RESID 21 (D): H 8.030 8.030 7.521 0.509 RESID 22 (T): N 108.800 108.800 112.676 -3.876 RESID 22 (T): HA 4.920 4.920 4.624 0.296 RESID 22 (T): C 176.750 176.750 176.058 0.692 RESID 22 (T): CA 59.690 59.690 62.324 -2.634 RESID 22 (T): CB 71.200 71.200 70.603 0.597 RESID 22 (T): H 7.900 7.900 8.119 -0.219 RESID 23 (I): N 121.190 121.190 123.124 -1.934 RESID 23 (I): HA 3.657 3.657 3.726 -0.069 RESID 23 (I): C 179.040 179.040 177.380 1.660 RESID 23 (I): CA 62.260 62.260 64.416 -2.156 RESID 23 (I): CB 34.350 34.350 37.515 -3.165 RESID 23 (I): H 8.560 8.560 9.041 -0.481 RESID 24 (E): N 120.830 120.830 120.447 0.383 RESID 24 (E): HA 3.917 3.917 3.837 0.080 RESID 24 (E): C 178.640 178.640 178.413 0.227 RESID 24 (E): CA 60.220 60.220 59.947 0.274 RESID 24 (E): CB 28.280 28.280 29.421 -1.141 RESID 24 (E): H 9.760 9.760 8.332 1.428 RESID 25 (N): N 120.570 120.570 117.772 2.798 RESID 25 (N): HA 4.525 4.525 4.512 0.013 RESID 25 (N): C 178.380 178.380 178.049 0.331 RESID 25 (N): CA 56.060 56.060 55.753 0.307 RESID 25 (N): CB 38.450 38.450 38.292 0.158 RESID 25 (N): H 7.920 7.920 7.589 0.331 RESID 26 (V): N 121.710 121.710 120.483 1.227 RESID 26 (V): HA 3.397 3.397 3.503 -0.106 RESID 26 (V): C 177.950 177.950 177.744 0.206 RESID 26 (V): CA 67.660 67.660 67.185 0.475 RESID 26 (V): CB 30.840 30.840 31.522 -0.682 RESID 26 (V): H 8.070 8.070 7.743 0.327 RESID 27 (K): N 118.860 118.860 119.823 -0.963 RESID 27 (K): HA 4.580 4.580 4.107 0.473 RESID 27 (K): C 180.550 180.550 178.858 1.692 RESID 27 (K): CA 59.250 59.250 59.779 -0.529 RESID 27 (K): CB 33.730 33.730 32.402 1.328 RESID 27 (K): H 8.560 8.560 8.121 0.439 RESID 28 (A): N 123.440 123.440 119.549 3.891 RESID 28 (A): HA 4.160 4.160 4.118 0.042 RESID 28 (A): C 180.300 180.300 179.096 1.204 RESID 28 (A): CA 55.370 55.370 54.519 0.851 RESID 28 (A): CB 17.710 17.710 18.402 -0.692 RESID 28 (A): H 8.060 8.060 8.316 -0.256 RESID 29 (K): N 119.940 119.940 120.278 -0.338 RESID 29 (K): HA 4.207 4.207 4.035 0.172 RESID 29 (K): C 180.320 180.320 178.809 1.511 RESID 29 (K): CA 59.650 59.650 59.246 0.404 RESID 29 (K): CB 33.290 33.290 32.421 0.869 RESID 29 (K): H 7.850 7.850 7.445 0.405 RESID 30 (I): N 121.080 121.080 120.985 0.095 RESID 30 (I): HA 3.507 3.507 3.489 0.018 RESID 30 (I): C 178.310 178.310 177.609 0.701 RESID 30 (I): CA 66.150 66.150 65.557 0.593 RESID 30 (I): CB 36.800 36.800 37.389 -0.589 RESID 30 (I): H 8.280 8.280 8.249 0.031 RESID 31 (Q): N 123.490 123.490 119.327 4.163 RESID 31 (Q): HA 3.829 3.829 3.874 -0.045 RESID 31 (Q): C 178.890 178.890 178.425 0.465 RESID 31 (Q): CA 60.000 60.000 59.023 0.977 RESID 31 (Q): CB 27.720 27.720 28.519 -0.799 RESID 31 (Q): H 8.580 8.580 8.502 0.078 RESID 32 (D): N 119.360 119.360 119.258 0.102 RESID 32 (D): HA 4.354 4.354 4.427 -0.073 RESID 32 (D): C 177.250 177.250 177.900 -0.650 RESID 32 (D): CA 57.190 57.190 56.713 0.477 RESID 32 (D): CB 40.580 40.580 40.435 0.145 RESID 32 (D): H 8.010 8.010 7.815 0.195 RESID 33 (K): N 115.130 115.130 118.539 -3.409 RESID 33 (K): HA 4.337 4.337 4.273 0.064 RESID 33 (K): C 177.870 177.870 178.190 -0.320 RESID 33 (K): CA 58.050 58.050 57.966 0.084 RESID 33 (K): CB 34.170 34.170 33.141 1.029 RESID 33 (K): H 7.430 7.430 7.674 -0.244 RESID 34 (E): N 113.870 113.870 114.701 -0.831 RESID 34 (E): HA 4.625 4.625 4.489 0.136 RESID 34 (E): C 177.840 177.840 177.241 0.599 RESID 34 (E): CA 55.170 55.170 56.031 -0.861 RESID 34 (E): CB 32.660 32.660 32.193 0.467 RESID 34 (E): H 8.740 8.740 8.021 0.719 RESID 35 (G): N 108.650 108.650 109.235 -0.585 RESID 35 (G): C 173.960 173.960 174.380 -0.420 RESID 35 (G): CA 46.080 46.080 45.900 0.180 RESID 35 (G): H 8.530 8.530 8.109 0.421 RESID 36 (I): N 119.880 119.880 122.882 -3.002 RESID 36 (I): HA 4.445 4.445 4.256 0.189 RESID 36 (I): C 173.590 173.590 174.353 -0.763 RESID 36 (I): CA 57.750 57.750 58.002 -0.252 RESID 36 (I): CB 40.580 40.580 38.431 2.149 RESID 36 (I): H 6.150 6.150 7.638 -1.488 RESID 37 (P): HA 4.634 4.634 4.526 0.108 RESID 37 (P): C 176.940 176.940 176.085 0.855 RESID 37 (P): CA 61.660 61.660 62.053 -0.393 RESID 37 (P): CB 31.850 31.850 31.090 0.760 RESID 38 (P): HA 4.117 4.117 4.138 -0.021 RESID 38 (P): C 178.320 178.320 178.129 0.191 RESID 38 (P): CA 66.260 66.260 65.721 0.540 RESID 38 (P): CB 32.890 32.890 31.841 1.049 RESID 39 (D): N 113.380 113.380 114.420 -1.040 RESID 39 (D): HA 4.430 4.430 4.354 0.076 RESID 39 (D): C 177.090 177.090 177.323 -0.233 RESID 39 (D): CA 55.640 55.640 56.481 -0.841 RESID 39 (D): CB 39.540 39.540 40.265 -0.725 RESID 39 (D): H 8.550 8.550 8.723 -0.173 RESID 40 (Q): N 116.780 116.780 116.281 0.499 RESID 40 (Q): HA 4.464 4.464 4.418 0.046 RESID 40 (Q): C 175.380 175.380 175.803 -0.423 RESID 40 (Q): CA 55.640 55.640 55.143 0.497 RESID 40 (Q): CB 30.140 30.140 29.235 0.905 RESID 40 (Q): H 7.820 7.820 7.854 -0.034 RESID 41 (Q): N 117.720 117.720 118.945 -1.225 RESID 41 (Q): HA 4.244 4.244 4.590 -0.346 RESID 41 (Q): C 176.300 176.300 175.671 0.629 RESID 41 (Q): CA 56.470 56.470 55.300 1.171 RESID 41 (Q): CB 31.650 31.650 29.950 1.700 RESID 41 (Q): H 7.480 7.480 7.388 0.092 RESID 42 (R): N 122.680 122.680 125.578 -2.898 RESID 42 (R): HA 4.500 4.500 4.559 -0.059 RESID 42 (R): C 174.050 174.050 174.223 -0.173 RESID 42 (R): CA 55.050 55.050 54.471 0.579 RESID 42 (R): CB 31.750 31.750 32.337 -0.587 RESID 42 (R): H 8.530 8.530 8.881 -0.351 RESID 43 (L): N 124.040 124.040 127.740 -3.700 RESID 43 (L): C 175.290 175.290 175.309 -0.019 RESID 43 (L): CA 52.980 52.980 54.123 -1.143 RESID 43 (L): CB 45.790 45.790 41.015 4.775 RESID 43 (L): H 8.820 8.820 8.925 -0.105 RESID 44 (I): N 121.920 121.920 119.988 1.932 RESID 44 (I): HA 4.992 4.992 5.454 -0.462 RESID 44 (I): C 176.060 176.060 173.695 2.365 RESID 44 (I): CA 58.980 58.980 58.881 0.099 RESID 44 (I): CB 41.420 41.420 42.194 -0.774 RESID 44 (I): H 9.030 9.030 8.006 1.024 RESID 45 (F): N 125.390 125.390 126.057 -0.667 RESID 45 (F): HA 5.045 5.045 5.008 0.037 RESID 45 (F): C 174.470 174.470 174.242 0.228 RESID 45 (F): CA 57.020 57.020 57.331 -0.311 RESID 45 (F): CB 43.760 43.760 42.989 0.771 RESID 45 (F): H 8.830 8.830 8.932 -0.102 RESID 46 (A): N 132.200 132.200 128.834 3.366 RESID 46 (A): HA 3.690 3.690 3.633 0.057 RESID 46 (A): C 177.290 177.290 177.594 -0.304 RESID 46 (A): CA 52.540 52.540 52.485 0.055 RESID 46 (A): CB 16.570 16.570 16.089 0.481 RESID 46 (A): H 8.810 8.810 8.930 -0.120 RESID 47 (G): N 102.340 102.340 103.808 -1.468 RESID 47 (G): C 173.810 173.810 174.397 -0.587 RESID 47 (G): CA 45.350 45.350 45.190 0.160 RESID 47 (G): H 8.130 8.130 8.564 -0.434 RESID 48 (K): N 121.570 121.570 121.992 -0.422 RESID 48 (K): HA 4.622 4.622 4.416 0.206 RESID 48 (K): C 174.700 174.700 175.354 -0.654 RESID 48 (K): CA 54.550 54.550 55.342 -0.791 RESID 48 (K): CB 34.530 34.530 33.370 1.160 RESID 48 (K): H 7.980 7.980 7.777 0.203 RESID 49 (Q): N 122.410 122.410 124.891 -2.481 RESID 49 (Q): HA 4.560 4.560 4.346 0.214 RESID 49 (Q): C 175.670 175.670 175.660 0.010 RESID 49 (Q): CA 55.740 55.740 55.532 0.208 RESID 49 (Q): CB 29.000 29.000 28.651 0.349 RESID 49 (Q): H 8.600 8.600 8.657 -0.057 RESID 50 (L): N 125.520 125.520 129.519 -3.999 RESID 50 (L): HA 4.090 4.090 3.755 0.335 RESID 50 (L): C 176.660 176.660 175.762 0.898 RESID 50 (L): CA 54.240 54.240 54.145 0.095 RESID 50 (L): CB 41.570 41.570 41.856 -0.286 RESID 50 (L): H 8.530 8.530 8.386 0.144 RESID 51 (E): N 122.940 122.940 121.706 1.234 RESID 51 (E): HA 4.488 4.488 4.472 0.016 RESID 51 (E): C 175.870 175.870 176.453 -0.583 RESID 51 (E): CA 55.960 55.960 54.927 1.033 RESID 51 (E): CB 31.570 31.570 33.202 -1.631 RESID 51 (E): H 8.400 8.400 8.039 0.361 RESID 52 (D): N 120.030 120.030 124.885 -4.855 RESID 52 (D): HA 4.359 4.359 4.529 -0.170 RESID 52 (D): C 177.330 177.330 176.854 0.476 RESID 52 (D): CA 56.960 56.960 56.096 0.864 RESID 52 (D): CB 40.850 40.850 40.896 -0.046 RESID 52 (D): H 8.160 8.160 8.756 -0.596 RESID 53 (G): N 106.660 106.660 105.318 1.342 RESID 53 (G): C 174.870 174.870 173.757 1.113 RESID 53 (G): CA 45.170 45.170 44.742 0.427 RESID 53 (G): H 9.390 9.390 8.444 0.946 RESID 54 (R): N 119.050 119.050 120.396 -1.346 RESID 54 (R): HA 4.695 4.695 4.665 0.030 RESID 54 (R): C 175.350 175.350 175.275 0.075 RESID 54 (R): CA 54.390 54.390 54.216 0.174 RESID 54 (R): CB 32.650 32.650 33.389 -0.739 RESID 54 (R): H 7.460 7.460 7.323 0.137 RESID 55 (T): N 108.400 108.400 113.050 -4.650 RESID 55 (T): HA 5.240 5.240 5.109 0.131 RESID 55 (T): C 176.560 176.560 176.004 0.556 RESID 55 (T): CA 59.690 59.690 60.306 -0.616 RESID 55 (T): CB 72.260 72.260 71.674 0.586 RESID 55 (T): H 8.730 8.730 8.251 0.479 RESID 56 (L): N 117.920 117.920 122.882 -4.962 RESID 56 (L): HA 4.060 4.060 3.916 0.144 RESID 56 (L): C 180.810 180.810 178.726 2.084 RESID 56 (L): CA 58.710 58.710 58.598 0.112 RESID 56 (L): CB 40.370 40.370 41.516 -1.146 RESID 56 (L): H 8.140 8.140 8.649 -0.509 RESID 57 (S): N 113.330 113.330 114.380 -1.050 RESID 57 (S): HA 4.370 4.370 4.116 0.254 RESID 57 (S): C 178.310 178.310 176.637 1.673 RESID 57 (S): CA 61.080 61.080 62.231 -1.151 RESID 57 (S): CB 62.530 62.530 62.971 -0.441 RESID 57 (S): H 8.470 8.470 7.996 0.474 RESID 58 (D): N 124.190 124.190 122.239 1.951 RESID 58 (D): HA 4.296 4.296 4.387 -0.091 RESID 58 (D): C 177.400 177.400 177.888 -0.488 RESID 58 (D): CA 57.180 57.180 56.233 0.946 RESID 58 (D): CB 40.100 40.100 40.032 0.068 RESID 58 (D): H 7.930 7.930 8.277 -0.347 RESID 59 (Y): N 115.510 115.510 118.529 -3.019 RESID 59 (Y): HA 4.670 4.670 4.520 0.150 RESID 59 (Y): C 174.700 174.700 175.121 -0.421 RESID 59 (Y): CA 58.250 58.250 58.019 0.231 RESID 59 (Y): CB 40.070 40.070 37.905 2.165 RESID 59 (Y): H 7.250 7.250 7.401 -0.151 RESID 60 (N): N 115.900 115.900 118.102 -2.202 RESID 60 (N): HA 4.355 4.355 4.441 -0.086 RESID 60 (N): C 174.340 174.340 174.097 0.243 RESID 60 (N): CA 54.120 54.120 54.192 -0.072 RESID 60 (N): CB 37.410 37.410 37.409 0.001 RESID 60 (N): H 8.150 8.150 7.882 0.268 RESID 61 (I): N 118.600 118.600 120.081 -1.481 RESID 61 (I): HA 3.393 3.393 4.000 -0.607 RESID 61 (I): C 174.610 174.610 174.870 -0.260 RESID 61 (I): CA 62.420 62.420 61.145 1.275 RESID 61 (I): CB 36.740 36.740 37.752 -1.012 RESID 61 (I): H 7.250 7.250 8.108 -0.858 RESID 62 (Q): N 124.740 124.740 126.020 -1.280 RESID 62 (Q): HA 4.506 4.506 4.663 -0.157 RESID 62 (Q): C 175.970 175.970 175.794 0.176 RESID 62 (Q): CA 53.660 53.660 53.725 -0.065 RESID 62 (Q): CB 31.650 31.650 30.816 0.834 RESID 62 (Q): H 7.610 7.610 7.893 -0.283 RESID 63 (K): N 120.300 120.300 119.410 0.890 RESID 63 (K): HA 4.001 4.001 4.127 -0.126 RESID 63 (K): C 175.810 175.810 177.383 -1.573 RESID 63 (K): CA 57.790 57.790 57.414 0.376 RESID 63 (K): CB 32.650 32.650 32.112 0.538 RESID 63 (K): H 8.490 8.490 8.631 -0.141 RESID 64 (E): N 113.950 113.950 118.010 -4.060 RESID 64 (E): HA 3.465 3.465 3.768 -0.303 RESID 64 (E): C 175.250 175.250 175.727 -0.477 RESID 64 (E): CA 57.890 57.890 57.809 0.081 RESID 64 (E): CB 25.900 25.900 27.864 -1.964 RESID 64 (E): H 9.280 9.280 8.825 0.455 RESID 65 (S): N 114.730 114.730 114.494 0.236 RESID 65 (S): HA 4.640 4.640 4.426 0.214 RESID 65 (S): C 172.160 172.160 174.630 -2.470 RESID 65 (S): CA 60.890 60.890 59.977 0.913 RESID 65 (S): CB 64.910 64.910 63.830 1.080 RESID 65 (S): H 7.670 7.670 7.477 0.193 RESID 66 (T): N 117.110 117.110 121.077 -3.967 RESID 66 (T): HA 5.270 5.270 4.803 0.467 RESID 66 (T): C 173.950 173.950 174.218 -0.268 RESID 66 (T): CA 62.340 62.340 62.832 -0.492 RESID 66 (T): CB 70.080 70.080 69.397 0.684 RESID 66 (T): H 8.730 8.730 8.584 0.146 RESID 67 (L): N 127.110 127.110 127.823 -0.713 RESID 67 (L): HA 5.060 5.060 4.682 0.378 RESID 67 (L): C 175.770 175.770 175.151 0.619 RESID 67 (L): CA 53.900 53.900 54.405 -0.505 RESID 67 (L): CB 44.260 44.260 43.708 0.552 RESID 67 (L): H 9.410 9.410 9.161 0.249 RESID 68 (H): N 118.380 118.380 123.026 -4.646 RESID 68 (H): HA 5.240 5.240 5.396 -0.156 RESID 68 (H): C 173.150 173.150 174.414 -1.264 RESID 68 (H): CA 55.000 55.000 54.214 0.786 RESID 68 (H): CB 30.530 30.530 31.818 -1.288 RESID 68 (H): H 9.230 9.230 8.900 0.330 RESID 69 (L): N 124.460 124.460 129.919 -5.459 RESID 69 (L): HA 5.190 5.190 4.733 0.457 RESID 69 (L): C 175.270 175.270 174.752 0.518 RESID 69 (L): CA 53.890 53.890 54.782 -0.892 RESID 69 (L): CB 44.380 44.380 42.868 1.512 RESID 69 (L): H 8.340 8.340 7.662 0.678 RESID 70 (V): N 126.940 126.940 126.537 0.403 RESID 70 (V): HA 4.350 4.350 4.399 -0.049 RESID 70 (V): C 174.000 174.000 174.841 -0.841 RESID 70 (V): CA 60.800 60.800 60.886 -0.087 RESID 70 (V): CB 34.910 34.910 35.336 -0.426 RESID 70 (V): H 9.200 9.200 9.162 0.038 RESID 71 (L): N 123.130 123.130 121.303 1.827 RESID 71 (L): HA 5.060 5.060 5.176 -0.116 RESID 71 (L): C 177.830 177.830 177.868 -0.038 RESID 71 (L): CA 53.940 53.940 52.912 1.028 RESID 71 (L): CB 42.850 42.850 43.582 -0.732 RESID 71 (L): H 8.120 8.120 8.222 -0.102 RESID 72 (R): N 123.490 123.490 122.209 1.281 RESID 72 (R): HA 4.301 4.301 4.132 0.169 RESID 72 (R): C 175.350 175.350 174.929 0.421 RESID 72 (R): CA 55.610 55.610 57.761 -2.151 RESID 72 (R): CB 31.350 31.350 30.760 0.590 RESID 72 (R): H 8.580 8.580 8.043 0.537 N HA C CA CB H RESID 3 (I): -1.628 -0.279 -1.105 0.546 1.053 0.505 RESID 4 (F): -2.892 0.195 0.015 -0.142 -0.566 -0.383 RESID 5 (V): -0.281 -0.095 0.264 -0.594 0.393 0.047 RESID 6 (K): -1.750 0.244 0.830 -0.306 -0.383 -0.211 RESID 7 (T): -1.460 0.476 1.250 0.640 -0.254 0.027 RESID 8 (L): 1.908 0.013 0.670 -0.076 -0.140 0.443 RESID 9 (T): -2.441 0.164 0.231 -1.215 0.227 -0.217 RESID 10 (G): -1.941 ----- 0.662 0.687 ----- 0.151 RESID 11 (K): 0.031 0.015 0.480 -0.193 -0.012 -0.314 RESID 12 (T): 0.102 -0.125 -0.229 0.293 -0.127 0.457 RESID 13 (I): 1.968 0.052 0.427 -0.591 -0.753 0.524 RESID 14 (T): -1.974 0.374 -0.208 -0.760 0.189 0.163 RESID 15 (L): -3.866 0.111 -1.671 -0.573 2.761 0.283 RESID 16 (E): -0.350 0.334 -0.595 -0.945 -0.640 -0.352 RESID 17 (V): -1.900 -0.120 -0.994 -0.556 1.038 0.078 RESID 18 (E): -1.853 0.153 0.042 -0.127 0.068 -0.483 RESID 19 (P): ----- -0.043 -2.993 -0.338 0.047 ----- RESID 20 (S): -6.890 0.115 0.623 -1.317 0.350 -0.984 RESID 21 (D): 0.807 0.048 0.257 0.151 -0.713 0.509 RESID 22 (T): -3.876 0.296 0.692 -2.634 0.597 -0.219 RESID 23 (I): -1.934 -0.069 1.660 -2.156 -3.165 -0.481 RESID 24 (E): 0.383 0.080 0.227 0.274 -1.141 1.428 RESID 25 (N): 2.798 0.013 0.331 0.307 0.158 0.331 RESID 26 (V): 1.227 -0.106 0.206 0.475 -0.682 0.327 RESID 27 (K): -0.963 0.473 1.692 -0.529 1.328 0.439 RESID 28 (A): 3.891 0.042 1.204 0.851 -0.692 -0.256 RESID 29 (K): -0.338 0.172 1.511 0.404 0.869 0.405 RESID 30 (I): 0.095 0.018 0.701 0.593 -0.589 0.031 RESID 31 (Q): 4.163 -0.045 0.465 0.977 -0.799 0.078 RESID 32 (D): 0.102 -0.073 -0.650 0.477 0.145 0.195 RESID 33 (K): -3.409 0.064 -0.320 0.084 1.029 -0.244 RESID 34 (E): -0.831 0.136 0.599 -0.861 0.467 0.719 RESID 35 (G): -0.585 ----- -0.420 0.180 ----- 0.421 RESID 36 (I): -3.002 0.189 -0.763 -0.252 2.149 -1.488 RESID 37 (P): ----- 0.108 0.855 -0.393 0.760 ----- RESID 38 (P): ----- -0.021 0.191 0.540 1.049 ----- RESID 39 (D): -1.040 0.076 -0.233 -0.841 -0.725 -0.173 RESID 40 (Q): 0.499 0.046 -0.423 0.497 0.905 -0.034 RESID 41 (Q): -1.225 -0.346 0.629 1.171 1.700 0.092 RESID 42 (R): -2.898 -0.059 -0.173 0.579 -0.587 -0.351 RESID 43 (L): -3.700 ----- -0.019 -1.143 4.775 -0.105 RESID 44 (I): 1.932 -0.462 2.365 0.099 -0.774 1.024 RESID 45 (F): -0.667 0.037 0.228 -0.311 0.771 -0.102 RESID 46 (A): 3.366 0.057 -0.304 0.055 0.481 -0.120 RESID 47 (G): -1.468 ----- -0.587 0.160 ----- -0.434 RESID 48 (K): -0.422 0.206 -0.654 -0.791 1.160 0.203 RESID 49 (Q): -2.481 0.214 0.010 0.208 0.349 -0.057 RESID 50 (L): -3.999 0.335 0.898 0.095 -0.286 0.144 RESID 51 (E): 1.234 0.016 -0.583 1.033 -1.631 0.361 RESID 52 (D): -4.855 -0.170 0.476 0.864 -0.046 -0.596 RESID 53 (G): 1.342 ----- 1.113 0.427 ----- 0.946 RESID 54 (R): -1.346 0.030 0.075 0.174 -0.739 0.137 RESID 55 (T): -4.650 0.131 0.556 -0.616 0.586 0.479 RESID 56 (L): -4.962 0.144 2.084 0.112 -1.146 -0.509 RESID 57 (S): -1.050 0.254 1.673 -1.151 -0.441 0.474 RESID 58 (D): 1.951 -0.091 -0.488 0.946 0.068 -0.347 RESID 59 (Y): -3.019 0.150 -0.421 0.231 2.165 -0.151 RESID 60 (N): -2.202 -0.086 0.243 -0.072 0.001 0.268 RESID 61 (I): -1.481 -0.607 -0.260 1.275 -1.012 -0.858 RESID 62 (Q): -1.280 -0.157 0.176 -0.065 0.834 -0.283 RESID 63 (K): 0.890 -0.126 -1.573 0.376 0.538 -0.141 RESID 64 (E): -4.060 -0.303 -0.477 0.081 -1.964 0.455 RESID 65 (S): 0.236 0.214 -2.470 0.913 1.080 0.193 RESID 66 (T): -3.967 0.467 -0.268 -0.492 0.684 0.146 RESID 67 (L): -0.713 0.378 0.619 -0.505 0.552 0.249 RESID 68 (H): -4.646 -0.156 -1.264 0.786 -1.288 0.330 RESID 69 (L): -5.459 0.457 0.518 -0.892 1.512 0.678 RESID 70 (V): 0.403 -0.049 -0.841 -0.087 -0.426 0.038 RESID 71 (L): 1.827 -0.116 -0.038 1.028 -0.732 -0.102 RESID 72 (R): 1.281 0.169 0.421 -2.151 0.590 0.537 DATA CS_STAT_INFO N RMS: 2.577 ppm Count: 68 Average Difference: 1.038 +/- 2.376 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 74 Average Difference: -0.077 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.932 ppm Count: 71 Average Difference: -0.105 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 0.781 ppm Count: 71 Average Difference: 0.069 +/- 0.783 ppm DATA CS_STAT_INFO CB RMS: 1.159 ppm Count: 67 Average Difference: -0.179 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 68 Average Difference: -0.067 +/- 0.466 ppm ############################################################################ For conformer 127: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.099 2.121 RESID 2 (Q): HA 5.249 5.249 5.359 -0.110 RESID 2 (Q): C 175.920 175.920 175.357 0.563 RESID 2 (Q): CA 55.080 55.080 54.298 0.782 RESID 2 (Q): CB 30.760 30.760 30.317 0.444 RESID 2 (Q): H 8.900 8.900 8.506 0.394 RESID 3 (I): N 115.340 115.340 117.202 -1.862 RESID 3 (I): HA 4.213 4.213 4.349 -0.136 RESID 3 (I): C 172.450 172.450 173.486 -1.036 RESID 3 (I): CA 59.570 59.570 59.384 0.186 RESID 3 (I): CB 42.210 42.210 41.069 1.141 RESID 3 (I): H 8.320 8.320 7.681 0.639 RESID 4 (F): N 118.110 118.110 123.402 -5.292 RESID 4 (F): HA 5.630 5.630 5.374 0.256 RESID 4 (F): C 175.320 175.320 175.285 0.035 RESID 4 (F): CA 55.210 55.210 54.982 0.228 RESID 4 (F): CB 41.480 41.480 40.735 0.745 RESID 4 (F): H 8.610 8.610 8.957 -0.347 RESID 5 (V): N 121.000 121.000 124.721 -3.721 RESID 5 (V): HA 4.725 4.725 4.715 0.010 RESID 5 (V): C 174.870 174.870 175.063 -0.193 RESID 5 (V): CA 60.620 60.620 61.778 -1.158 RESID 5 (V): CB 34.230 34.230 32.465 1.765 RESID 5 (V): H 9.300 9.300 8.746 0.554 RESID 6 (K): N 127.520 127.520 126.999 0.521 RESID 6 (K): HA 5.367 5.367 5.518 -0.151 RESID 6 (K): C 177.140 177.140 175.935 1.205 RESID 6 (K): CA 54.520 54.520 53.920 0.600 RESID 6 (K): CB 35.050 35.050 35.862 -0.812 RESID 6 (K): H 8.820 8.820 9.466 -0.646 RESID 7 (T): N 115.400 115.400 111.874 3.526 RESID 7 (T): HA 4.970 4.970 4.978 -0.008 RESID 7 (T): C 176.910 176.910 176.366 0.544 RESID 7 (T): CA 60.470 60.470 59.756 0.714 RESID 7 (T): CB 70.630 70.630 71.699 -1.069 RESID 7 (T): H 8.730 8.730 8.637 0.093 RESID 8 (L): N 121.330 121.330 118.594 2.736 RESID 8 (L): HA 4.310 4.310 4.416 -0.106 RESID 8 (L): C 178.800 178.800 177.545 1.255 RESID 8 (L): CA 57.580 57.580 57.324 0.256 RESID 8 (L): CB 41.970 41.970 42.082 -0.112 RESID 8 (L): H 9.100 9.100 8.474 0.626 RESID 9 (T): N 105.590 105.590 108.729 -3.139 RESID 9 (T): HA 4.428 4.428 4.318 0.110 RESID 9 (T): C 175.520 175.520 175.794 -0.274 RESID 9 (T): CA 61.400 61.400 62.861 -1.461 RESID 9 (T): CB 69.140 69.140 69.605 -0.465 RESID 9 (T): H 7.630 7.630 7.486 0.144 RESID 10 (G): N 108.890 108.890 111.165 -2.275 RESID 10 (G): C 174.070 174.070 173.142 0.928 RESID 10 (G): CA 45.460 45.460 45.034 0.426 RESID 10 (G): H 7.810 7.810 8.012 -0.202 RESID 11 (K): N 121.600 121.600 120.961 0.639 RESID 11 (K): HA 4.361 4.361 4.837 -0.476 RESID 11 (K): C 175.940 175.940 175.011 0.929 RESID 11 (K): CA 56.280 56.280 54.650 1.631 RESID 11 (K): CB 33.200 33.200 34.760 -1.560 RESID 11 (K): H 7.280 7.280 7.642 -0.362 RESID 12 (T): N 120.440 120.440 117.750 2.690 RESID 12 (T): HA 5.046 5.046 5.070 -0.024 RESID 12 (T): C 174.320 174.320 174.270 0.050 RESID 12 (T): CA 62.390 62.390 61.890 0.500 RESID 12 (T): CB 69.910 69.910 69.868 0.043 RESID 12 (T): H 8.650 8.650 8.427 0.223 RESID 13 (I): N 127.110 127.110 126.011 1.099 RESID 13 (I): HA 4.544 4.544 4.544 0.000 RESID 13 (I): C 175.220 175.220 174.521 0.699 RESID 13 (I): CA 59.980 59.980 60.289 -0.309 RESID 13 (I): CB 40.950 40.950 42.371 -1.421 RESID 13 (I): H 9.450 9.450 9.207 0.243 RESID 14 (T): N 121.520 121.520 122.533 -1.013 RESID 14 (T): HA 4.964 4.964 4.797 0.167 RESID 14 (T): C 173.790 173.790 174.029 -0.239 RESID 14 (T): CA 61.940 61.940 62.189 -0.249 RESID 14 (T): CB 69.650 69.650 69.325 0.326 RESID 14 (T): H 8.710 8.710 8.486 0.224 RESID 15 (L): N 124.800 124.800 127.235 -2.435 RESID 15 (L): HA 4.780 4.780 4.514 0.266 RESID 15 (L): C 174.670 174.670 175.733 -1.063 RESID 15 (L): CA 52.830 52.830 54.546 -1.716 RESID 15 (L): CB 47.070 47.070 42.770 4.300 RESID 15 (L): H 8.710 8.710 8.127 0.583 RESID 16 (E): N 122.160 122.160 122.848 -0.688 RESID 16 (E): HA 4.917 4.917 4.623 0.294 RESID 16 (E): C 175.860 175.860 176.399 -0.539 RESID 16 (E): CA 54.820 54.820 55.713 -0.893 RESID 16 (E): CB 29.450 29.450 29.989 -0.539 RESID 16 (E): H 8.140 8.140 8.623 -0.483 RESID 17 (V): N 117.210 117.210 119.884 -2.674 RESID 17 (V): HA 4.714 4.714 5.057 -0.343 RESID 17 (V): C 174.160 174.160 174.769 -0.609 RESID 17 (V): CA 58.430 58.430 58.771 -0.341 RESID 17 (V): CB 36.400 36.400 35.758 0.642 RESID 17 (V): H 8.900 8.900 8.852 0.048 RESID 18 (E): N 118.990 118.990 118.191 0.799 RESID 18 (E): HA 5.079 5.079 4.758 0.321 RESID 18 (E): C 176.160 176.160 174.134 2.026 RESID 18 (E): CA 52.720 52.720 53.991 -1.271 RESID 18 (E): CB 30.310 30.310 32.662 -2.352 RESID 18 (E): H 8.640 8.640 8.162 0.478 RESID 19 (P): HA 4.141 4.141 4.462 -0.321 RESID 19 (P): C 175.310 175.310 177.146 -1.836 RESID 19 (P): CA 65.470 65.470 64.659 0.811 RESID 19 (P): CB 31.950 31.950 32.088 -0.138 RESID 20 (S): N 103.400 103.400 110.203 -6.803 RESID 20 (S): HA 4.370 4.370 4.435 -0.065 RESID 20 (S): C 174.660 174.660 174.035 0.625 RESID 20 (S): CA 57.400 57.400 57.722 -0.322 RESID 20 (S): CB 63.370 63.370 62.606 0.764 RESID 20 (S): H 7.040 7.040 7.997 -0.957 RESID 21 (D): N 123.480 123.480 124.821 -1.341 RESID 21 (D): HA 4.695 4.695 4.528 0.167 RESID 21 (D): C 176.360 176.360 176.131 0.229 RESID 21 (D): CA 55.700 55.700 55.859 -0.159 RESID 21 (D): CB 40.800 40.800 41.517 -0.716 RESID 21 (D): H 8.030 8.030 7.788 0.241 RESID 22 (T): N 108.800 108.800 116.141 -7.341 RESID 22 (T): HA 4.920 4.920 4.429 0.491 RESID 22 (T): C 176.750 176.750 176.588 0.162 RESID 22 (T): CA 59.690 59.690 61.945 -2.255 RESID 22 (T): CB 71.200 71.200 69.863 1.337 RESID 22 (T): H 7.900 7.900 8.075 -0.175 RESID 23 (I): N 121.190 121.190 124.893 -3.703 RESID 23 (I): HA 3.657 3.657 3.587 0.070 RESID 23 (I): C 179.040 179.040 177.500 1.540 RESID 23 (I): CA 62.260 62.260 64.106 -1.847 RESID 23 (I): CB 34.350 34.350 36.218 -1.868 RESID 23 (I): H 8.560 8.560 9.211 -0.651 RESID 24 (E): N 120.830 120.830 120.067 0.763 RESID 24 (E): HA 3.917 3.917 4.031 -0.114 RESID 24 (E): C 178.640 178.640 178.624 0.016 RESID 24 (E): CA 60.220 60.220 59.692 0.528 RESID 24 (E): CB 28.280 28.280 29.564 -1.284 RESID 24 (E): H 9.760 9.760 7.990 1.770 RESID 25 (N): N 120.570 120.570 118.468 2.102 RESID 25 (N): HA 4.525 4.525 4.460 0.065 RESID 25 (N): C 178.380 178.380 177.883 0.497 RESID 25 (N): CA 56.060 56.060 55.815 0.245 RESID 25 (N): CB 38.450 38.450 38.425 0.025 RESID 25 (N): H 7.920 7.920 7.891 0.029 RESID 26 (V): N 121.710 121.710 120.562 1.148 RESID 26 (V): HA 3.397 3.397 3.722 -0.325 RESID 26 (V): C 177.950 177.950 176.836 1.114 RESID 26 (V): CA 67.660 67.660 65.881 1.779 RESID 26 (V): CB 30.840 30.840 31.902 -1.062 RESID 26 (V): H 8.070 8.070 8.228 -0.158 RESID 27 (K): N 118.860 118.860 120.623 -1.763 RESID 27 (K): HA 4.580 4.580 4.161 0.419 RESID 27 (K): C 180.550 180.550 178.866 1.684 RESID 27 (K): CA 59.250 59.250 59.598 -0.348 RESID 27 (K): CB 33.730 33.730 32.362 1.368 RESID 27 (K): H 8.560 8.560 8.472 0.088 RESID 28 (A): N 123.440 123.440 120.884 2.556 RESID 28 (A): HA 4.160 4.160 4.041 0.119 RESID 28 (A): C 180.300 180.300 178.919 1.381 RESID 28 (A): CA 55.370 55.370 55.192 0.178 RESID 28 (A): CB 17.710 17.710 18.393 -0.683 RESID 28 (A): H 8.060 8.060 8.258 -0.198 RESID 29 (K): N 119.940 119.940 118.841 1.099 RESID 29 (K): HA 4.207 4.207 4.126 0.081 RESID 29 (K): C 180.320 180.320 178.952 1.368 RESID 29 (K): CA 59.650 59.650 58.960 0.690 RESID 29 (K): CB 33.290 33.290 32.359 0.931 RESID 29 (K): H 7.850 7.850 7.387 0.463 RESID 30 (I): N 121.080 121.080 121.151 -0.071 RESID 30 (I): HA 3.507 3.507 3.602 -0.095 RESID 30 (I): C 178.310 178.310 177.358 0.952 RESID 30 (I): CA 66.150 66.150 65.480 0.670 RESID 30 (I): CB 36.800 36.800 37.524 -0.724 RESID 30 (I): H 8.280 8.280 7.540 0.740 RESID 31 (Q): N 123.490 123.490 119.667 3.823 RESID 31 (Q): HA 3.829 3.829 4.000 -0.171 RESID 31 (Q): C 178.890 178.890 178.517 0.373 RESID 31 (Q): CA 60.000 60.000 59.176 0.824 RESID 31 (Q): CB 27.720 27.720 28.403 -0.683 RESID 31 (Q): H 8.580 8.580 8.005 0.575 RESID 32 (D): N 119.360 119.360 119.516 -0.156 RESID 32 (D): HA 4.354 4.354 4.412 -0.058 RESID 32 (D): C 177.250 177.250 177.864 -0.614 RESID 32 (D): CA 57.190 57.190 56.876 0.314 RESID 32 (D): CB 40.580 40.580 40.850 -0.270 RESID 32 (D): H 8.010 8.010 8.276 -0.266 RESID 33 (K): N 115.130 115.130 118.581 -3.451 RESID 33 (K): HA 4.337 4.337 4.248 0.089 RESID 33 (K): C 177.870 177.870 178.116 -0.246 RESID 33 (K): CA 58.050 58.050 58.063 -0.013 RESID 33 (K): CB 34.170 34.170 33.556 0.614 RESID 33 (K): H 7.430 7.430 7.597 -0.167 RESID 34 (E): N 113.870 113.870 114.312 -0.442 RESID 34 (E): HA 4.625 4.625 4.514 0.111 RESID 34 (E): C 177.840 177.840 175.998 1.842 RESID 34 (E): CA 55.170 55.170 55.660 -0.490 RESID 34 (E): CB 32.660 32.660 30.791 1.869 RESID 34 (E): H 8.740 8.740 7.678 1.062 RESID 35 (G): N 108.650 108.650 109.207 -0.557 RESID 35 (G): C 173.960 173.960 174.689 -0.729 RESID 35 (G): CA 46.080 46.080 45.934 0.146 RESID 35 (G): H 8.530 8.530 7.926 0.604 RESID 36 (I): N 119.880 119.880 122.099 -2.219 RESID 36 (I): HA 4.445 4.445 4.243 0.202 RESID 36 (I): C 173.590 173.590 174.101 -0.511 RESID 36 (I): CA 57.750 57.750 58.353 -0.603 RESID 36 (I): CB 40.580 40.580 38.288 2.292 RESID 36 (I): H 6.150 6.150 7.692 -1.542 RESID 37 (P): HA 4.634 4.634 4.587 0.047 RESID 37 (P): C 176.940 176.940 176.047 0.893 RESID 37 (P): CA 61.660 61.660 61.663 -0.003 RESID 37 (P): CB 31.850 31.850 31.317 0.533 RESID 38 (P): HA 4.117 4.117 4.171 -0.054 RESID 38 (P): C 178.320 178.320 178.652 -0.332 RESID 38 (P): CA 66.260 66.260 65.818 0.442 RESID 38 (P): CB 32.890 32.890 31.866 1.024 RESID 39 (D): N 113.380 113.380 115.334 -1.954 RESID 39 (D): HA 4.430 4.430 4.302 0.128 RESID 39 (D): C 177.090 177.090 177.023 0.067 RESID 39 (D): CA 55.640 55.640 56.540 -0.900 RESID 39 (D): CB 39.540 39.540 40.270 -0.730 RESID 39 (D): H 8.550 8.550 8.587 -0.037 RESID 40 (Q): N 116.780 116.780 115.843 0.937 RESID 40 (Q): HA 4.464 4.464 4.190 0.274 RESID 40 (Q): C 175.380 175.380 176.169 -0.789 RESID 40 (Q): CA 55.640 55.640 56.827 -1.187 RESID 40 (Q): CB 30.140 30.140 29.212 0.928 RESID 40 (Q): H 7.820 7.820 7.556 0.264 RESID 41 (Q): N 117.720 117.720 118.044 -0.324 RESID 41 (Q): HA 4.244 4.244 4.561 -0.317 RESID 41 (Q): C 176.300 176.300 174.969 1.331 RESID 41 (Q): CA 56.470 56.470 55.394 1.076 RESID 41 (Q): CB 31.650 31.650 31.052 0.598 RESID 41 (Q): H 7.480 7.480 7.795 -0.315 RESID 42 (R): N 122.680 122.680 124.769 -2.089 RESID 42 (R): HA 4.500 4.500 4.665 -0.165 RESID 42 (R): C 174.050 174.050 173.739 0.311 RESID 42 (R): CA 55.050 55.050 55.352 -0.302 RESID 42 (R): CB 31.750 31.750 32.639 -0.889 RESID 42 (R): H 8.530 8.530 8.069 0.461 RESID 43 (L): N 124.040 124.040 127.008 -2.968 RESID 43 (L): C 175.290 175.290 175.068 0.222 RESID 43 (L): CA 52.980 52.980 53.921 -0.941 RESID 43 (L): CB 45.790 45.790 44.569 1.220 RESID 43 (L): H 8.820 8.820 8.805 0.015 RESID 44 (I): N 121.920 121.920 121.111 0.809 RESID 44 (I): HA 4.992 4.992 5.213 -0.221 RESID 44 (I): C 176.060 176.060 174.436 1.624 RESID 44 (I): CA 58.980 58.980 59.968 -0.988 RESID 44 (I): CB 41.420 41.420 41.833 -0.413 RESID 44 (I): H 9.030 9.030 8.409 0.621 RESID 45 (F): N 125.390 125.390 127.399 -2.009 RESID 45 (F): HA 5.045 5.045 5.001 0.044 RESID 45 (F): C 174.470 174.470 174.210 0.260 RESID 45 (F): CA 57.020 57.020 56.812 0.208 RESID 45 (F): CB 43.760 43.760 42.930 0.830 RESID 45 (F): H 8.830 8.830 8.829 0.001 RESID 46 (A): N 132.200 132.200 130.078 2.122 RESID 46 (A): HA 3.690 3.690 3.608 0.082 RESID 46 (A): C 177.290 177.290 177.489 -0.199 RESID 46 (A): CA 52.540 52.540 52.838 -0.298 RESID 46 (A): CB 16.570 16.570 16.953 -0.383 RESID 46 (A): H 8.810 8.810 8.472 0.338 RESID 47 (G): N 102.340 102.340 103.524 -1.184 RESID 47 (G): C 173.810 173.810 174.791 -0.981 RESID 47 (G): CA 45.350 45.350 45.758 -0.409 RESID 47 (G): H 8.130 8.130 8.550 -0.420 RESID 48 (K): N 121.570 121.570 121.617 -0.047 RESID 48 (K): HA 4.622 4.622 4.615 0.007 RESID 48 (K): C 174.700 174.700 175.889 -1.189 RESID 48 (K): CA 54.550 54.550 54.136 0.414 RESID 48 (K): CB 34.530 34.530 33.292 1.238 RESID 48 (K): H 7.980 7.980 7.934 0.046 RESID 49 (Q): N 122.410 122.410 121.639 0.771 RESID 49 (Q): HA 4.560 4.560 4.710 -0.150 RESID 49 (Q): C 175.670 175.670 175.597 0.073 RESID 49 (Q): CA 55.740 55.740 55.464 0.277 RESID 49 (Q): CB 29.000 29.000 29.385 -0.385 RESID 49 (Q): H 8.600 8.600 8.603 -0.003 RESID 50 (L): N 125.520 125.520 126.426 -0.906 RESID 50 (L): HA 4.090 4.090 4.036 0.054 RESID 50 (L): C 176.660 176.660 176.471 0.189 RESID 50 (L): CA 54.240 54.240 54.182 0.058 RESID 50 (L): CB 41.570 41.570 41.304 0.266 RESID 50 (L): H 8.530 8.530 8.268 0.262 RESID 51 (E): N 122.940 122.940 125.887 -2.947 RESID 51 (E): HA 4.488 4.488 4.388 0.100 RESID 51 (E): C 175.870 175.870 176.954 -1.084 RESID 51 (E): CA 55.960 55.960 56.230 -0.270 RESID 51 (E): CB 31.570 31.570 30.535 1.035 RESID 51 (E): H 8.400 8.400 8.553 -0.153 RESID 52 (D): N 120.030 120.030 125.045 -5.015 RESID 52 (D): HA 4.359 4.359 4.400 -0.041 RESID 52 (D): C 177.330 177.330 177.775 -0.445 RESID 52 (D): CA 56.960 56.960 57.273 -0.312 RESID 52 (D): CB 40.850 40.850 40.851 -0.001 RESID 52 (D): H 8.160 8.160 8.802 -0.642 RESID 53 (G): N 106.660 106.660 107.554 -0.894 RESID 53 (G): C 174.870 174.870 173.827 1.043 RESID 53 (G): CA 45.170 45.170 44.839 0.331 RESID 53 (G): H 9.390 9.390 8.391 0.999 RESID 54 (R): N 119.050 119.050 120.159 -1.109 RESID 54 (R): HA 4.695 4.695 4.729 -0.034 RESID 54 (R): C 175.350 175.350 175.018 0.332 RESID 54 (R): CA 54.390 54.390 53.812 0.578 RESID 54 (R): CB 32.650 32.650 33.406 -0.756 RESID 54 (R): H 7.460 7.460 7.688 -0.228 RESID 55 (T): N 108.400 108.400 112.064 -3.664 RESID 55 (T): HA 5.240 5.240 5.153 0.087 RESID 55 (T): C 176.560 176.560 176.102 0.458 RESID 55 (T): CA 59.690 59.690 60.216 -0.526 RESID 55 (T): CB 72.260 72.260 71.491 0.769 RESID 55 (T): H 8.730 8.730 8.604 0.126 RESID 56 (L): N 117.920 117.920 121.899 -3.979 RESID 56 (L): HA 4.060 4.060 3.912 0.148 RESID 56 (L): C 180.810 180.810 178.824 1.986 RESID 56 (L): CA 58.710 58.710 58.568 0.142 RESID 56 (L): CB 40.370 40.370 41.523 -1.153 RESID 56 (L): H 8.140 8.140 8.508 -0.368 RESID 57 (S): N 113.330 113.330 114.916 -1.586 RESID 57 (S): HA 4.370 4.370 4.108 0.262 RESID 57 (S): C 178.310 178.310 176.756 1.554 RESID 57 (S): CA 61.080 61.080 62.177 -1.097 RESID 57 (S): CB 62.530 62.530 62.724 -0.194 RESID 57 (S): H 8.470 8.470 7.944 0.526 RESID 58 (D): N 124.190 124.190 122.236 1.954 RESID 58 (D): HA 4.296 4.296 4.282 0.014 RESID 58 (D): C 177.400 177.400 177.678 -0.278 RESID 58 (D): CA 57.180 57.180 56.852 0.328 RESID 58 (D): CB 40.100 40.100 40.337 -0.237 RESID 58 (D): H 7.930 7.930 7.807 0.123 RESID 59 (Y): N 115.510 115.510 115.007 0.503 RESID 59 (Y): HA 4.670 4.670 4.792 -0.122 RESID 59 (Y): C 174.700 174.700 175.217 -0.517 RESID 59 (Y): CA 58.250 58.250 57.313 0.937 RESID 59 (Y): CB 40.070 40.070 38.292 1.778 RESID 59 (Y): H 7.250 7.250 7.487 -0.237 RESID 60 (N): N 115.900 115.900 117.027 -1.127 RESID 60 (N): HA 4.355 4.355 4.503 -0.148 RESID 60 (N): C 174.340 174.340 174.566 -0.226 RESID 60 (N): CA 54.120 54.120 54.362 -0.242 RESID 60 (N): CB 37.410 37.410 38.017 -0.606 RESID 60 (N): H 8.150 8.150 7.816 0.334 RESID 61 (I): N 118.600 118.600 120.727 -2.127 RESID 61 (I): HA 3.393 3.393 3.810 -0.417 RESID 61 (I): C 174.610 174.610 175.067 -0.457 RESID 61 (I): CA 62.420 62.420 61.296 1.124 RESID 61 (I): CB 36.740 36.740 35.349 1.391 RESID 61 (I): H 7.250 7.250 7.471 -0.221 RESID 62 (Q): N 124.740 124.740 125.825 -1.085 RESID 62 (Q): HA 4.506 4.506 4.510 -0.004 RESID 62 (Q): C 175.970 175.970 176.088 -0.118 RESID 62 (Q): CA 53.660 53.660 54.458 -0.798 RESID 62 (Q): CB 31.650 31.650 29.809 1.841 RESID 62 (Q): H 7.610 7.610 7.840 -0.230 RESID 63 (K): N 120.300 120.300 119.867 0.433 RESID 63 (K): HA 4.001 4.001 4.078 -0.077 RESID 63 (K): C 175.810 175.810 176.896 -1.086 RESID 63 (K): CA 57.790 57.790 57.474 0.316 RESID 63 (K): CB 32.650 32.650 32.241 0.409 RESID 63 (K): H 8.490 8.490 8.454 0.036 RESID 64 (E): N 113.950 113.950 117.654 -3.704 RESID 64 (E): HA 3.465 3.465 3.535 -0.070 RESID 64 (E): C 175.250 175.250 176.205 -0.955 RESID 64 (E): CA 57.890 57.890 58.057 -0.167 RESID 64 (E): CB 25.900 25.900 28.335 -2.435 RESID 64 (E): H 9.280 9.280 8.764 0.516 RESID 65 (S): N 114.730 114.730 114.091 0.639 RESID 65 (S): HA 4.640 4.640 4.332 0.308 RESID 65 (S): C 172.160 172.160 173.927 -1.767 RESID 65 (S): CA 60.890 60.890 60.604 0.286 RESID 65 (S): CB 64.910 64.910 63.944 0.966 RESID 65 (S): H 7.670 7.670 7.353 0.317 RESID 66 (T): N 117.110 117.110 118.275 -1.165 RESID 66 (T): HA 5.270 5.270 5.080 0.190 RESID 66 (T): C 173.950 173.950 173.968 -0.018 RESID 66 (T): CA 62.340 62.340 61.977 0.363 RESID 66 (T): CB 70.080 70.080 70.361 -0.281 RESID 66 (T): H 8.730 8.730 8.411 0.319 RESID 67 (L): N 127.110 127.110 127.658 -0.548 RESID 67 (L): HA 5.060 5.060 4.883 0.177 RESID 67 (L): C 175.770 175.770 175.439 0.331 RESID 67 (L): CA 53.900 53.900 54.119 -0.219 RESID 67 (L): CB 44.260 44.260 43.790 0.470 RESID 67 (L): H 9.410 9.410 9.281 0.129 RESID 68 (H): N 118.380 118.380 125.151 -6.771 RESID 68 (H): HA 5.240 5.240 5.079 0.161 RESID 68 (H): C 173.150 173.150 174.823 -1.673 RESID 68 (H): CA 55.000 55.000 53.942 1.058 RESID 68 (H): CB 30.530 30.530 29.326 1.204 RESID 68 (H): H 9.230 9.230 8.808 0.422 RESID 69 (L): N 124.460 124.460 127.116 -2.656 RESID 69 (L): HA 5.190 5.190 4.189 1.001 RESID 69 (L): C 175.270 175.270 175.175 0.095 RESID 69 (L): CA 53.890 53.890 56.050 -2.159 RESID 69 (L): CB 44.380 44.380 42.192 2.188 RESID 69 (L): H 8.340 8.340 8.093 0.247 RESID 70 (V): N 126.940 126.940 126.890 0.050 RESID 70 (V): HA 4.350 4.350 4.218 0.132 RESID 70 (V): C 174.000 174.000 174.421 -0.421 RESID 70 (V): CA 60.800 60.800 60.823 -0.023 RESID 70 (V): CB 34.910 34.910 34.155 0.755 RESID 70 (V): H 9.200 9.200 8.257 0.943 RESID 71 (L): N 123.130 123.130 125.544 -2.414 RESID 71 (L): HA 5.060 5.060 4.805 0.255 RESID 71 (L): C 177.830 177.830 177.138 0.692 RESID 71 (L): CA 53.940 53.940 53.363 0.577 RESID 71 (L): CB 42.850 42.850 43.264 -0.414 RESID 71 (L): H 8.120 8.120 8.479 -0.359 RESID 72 (R): N 123.490 123.490 123.689 -0.199 RESID 72 (R): HA 4.301 4.301 4.466 -0.165 RESID 72 (R): C 175.350 175.350 175.997 -0.647 RESID 72 (R): CA 55.610 55.610 55.762 -0.152 RESID 72 (R): CB 31.350 31.350 31.056 0.294 RESID 72 (R): H 8.580 8.580 7.983 0.597 N HA C CA CB H RESID 3 (I): -1.862 -0.136 -1.036 0.186 1.141 0.639 RESID 4 (F): -5.292 0.256 0.035 0.228 0.745 -0.347 RESID 5 (V): -3.721 0.010 -0.193 -1.158 1.765 0.554 RESID 6 (K): 0.521 -0.151 1.205 0.600 -0.812 -0.646 RESID 7 (T): 3.526 -0.008 0.544 0.714 -1.069 0.093 RESID 8 (L): 2.736 -0.106 1.255 0.256 -0.112 0.626 RESID 9 (T): -3.139 0.110 -0.274 -1.461 -0.465 0.144 RESID 10 (G): -2.275 ----- 0.928 0.426 ----- -0.202 RESID 11 (K): 0.639 -0.476 0.929 1.631 -1.560 -0.362 RESID 12 (T): 2.690 -0.024 0.050 0.500 0.043 0.223 RESID 13 (I): 1.099 0.000 0.699 -0.309 -1.421 0.243 RESID 14 (T): -1.013 0.167 -0.239 -0.249 0.326 0.224 RESID 15 (L): -2.435 0.266 -1.063 -1.716 4.300 0.583 RESID 16 (E): -0.688 0.294 -0.539 -0.893 -0.539 -0.483 RESID 17 (V): -2.674 -0.343 -0.609 -0.341 0.642 0.048 RESID 18 (E): 0.799 0.321 2.026 -1.271 -2.352 0.478 RESID 19 (P): ----- -0.321 -1.836 0.811 -0.138 ----- RESID 20 (S): -6.803 -0.065 0.625 -0.322 0.764 -0.957 RESID 21 (D): -1.341 0.167 0.229 -0.159 -0.716 0.241 RESID 22 (T): -7.341 0.491 0.162 -2.255 1.337 -0.175 RESID 23 (I): -3.703 0.070 1.540 -1.847 -1.868 -0.651 RESID 24 (E): 0.763 -0.114 0.016 0.528 -1.284 1.770 RESID 25 (N): 2.102 0.065 0.497 0.245 0.025 0.029 RESID 26 (V): 1.148 -0.325 1.114 1.779 -1.062 -0.158 RESID 27 (K): -1.763 0.419 1.684 -0.348 1.368 0.088 RESID 28 (A): 2.556 0.119 1.381 0.178 -0.683 -0.198 RESID 29 (K): 1.099 0.081 1.368 0.690 0.931 0.463 RESID 30 (I): -0.071 -0.095 0.952 0.670 -0.724 0.740 RESID 31 (Q): 3.823 -0.171 0.373 0.824 -0.683 0.575 RESID 32 (D): -0.156 -0.058 -0.614 0.314 -0.270 -0.266 RESID 33 (K): -3.451 0.089 -0.246 -0.013 0.614 -0.167 RESID 34 (E): -0.442 0.111 1.842 -0.490 1.869 1.062 RESID 35 (G): -0.557 ----- -0.729 0.146 ----- 0.604 RESID 36 (I): -2.219 0.202 -0.511 -0.603 2.292 -1.542 RESID 37 (P): ----- 0.047 0.893 -0.003 0.533 ----- RESID 38 (P): ----- -0.054 -0.332 0.442 1.024 ----- RESID 39 (D): -1.954 0.128 0.067 -0.900 -0.730 -0.037 RESID 40 (Q): 0.937 0.274 -0.789 -1.187 0.928 0.264 RESID 41 (Q): -0.324 -0.317 1.331 1.076 0.598 -0.315 RESID 42 (R): -2.089 -0.165 0.311 -0.302 -0.889 0.461 RESID 43 (L): -2.968 ----- 0.222 -0.941 1.220 0.015 RESID 44 (I): 0.809 -0.221 1.624 -0.988 -0.413 0.621 RESID 45 (F): -2.009 0.044 0.260 0.208 0.830 0.001 RESID 46 (A): 2.122 0.082 -0.199 -0.298 -0.383 0.338 RESID 47 (G): -1.184 ----- -0.981 -0.409 ----- -0.420 RESID 48 (K): -0.047 0.007 -1.189 0.414 1.238 0.046 RESID 49 (Q): 0.771 -0.150 0.073 0.277 -0.385 -0.003 RESID 50 (L): -0.906 0.054 0.189 0.058 0.266 0.262 RESID 51 (E): -2.947 0.100 -1.084 -0.270 1.035 -0.153 RESID 52 (D): -5.015 -0.041 -0.445 -0.312 -0.001 -0.642 RESID 53 (G): -0.894 ----- 1.043 0.331 ----- 0.999 RESID 54 (R): -1.109 -0.034 0.332 0.578 -0.756 -0.228 RESID 55 (T): -3.664 0.087 0.458 -0.526 0.769 0.126 RESID 56 (L): -3.979 0.148 1.986 0.142 -1.153 -0.368 RESID 57 (S): -1.586 0.262 1.554 -1.097 -0.194 0.526 RESID 58 (D): 1.954 0.014 -0.278 0.328 -0.237 0.123 RESID 59 (Y): 0.503 -0.122 -0.517 0.937 1.778 -0.237 RESID 60 (N): -1.127 -0.148 -0.226 -0.242 -0.606 0.334 RESID 61 (I): -2.127 -0.417 -0.457 1.124 1.391 -0.221 RESID 62 (Q): -1.085 -0.004 -0.118 -0.798 1.841 -0.230 RESID 63 (K): 0.433 -0.077 -1.086 0.316 0.409 0.036 RESID 64 (E): -3.704 -0.070 -0.955 -0.167 -2.435 0.516 RESID 65 (S): 0.639 0.308 -1.767 0.286 0.966 0.317 RESID 66 (T): -1.165 0.190 -0.018 0.363 -0.281 0.319 RESID 67 (L): -0.548 0.177 0.331 -0.219 0.470 0.129 RESID 68 (H): -6.771 0.161 -1.673 1.058 1.204 0.422 RESID 69 (L): -2.656 1.001 0.095 -2.159 2.188 0.247 RESID 70 (V): 0.050 0.132 -0.421 -0.023 0.755 0.943 RESID 71 (L): -2.414 0.255 0.692 0.577 -0.414 -0.359 RESID 72 (R): -0.199 -0.165 -0.647 -0.152 0.294 0.597 DATA CS_STAT_INFO N RMS: 2.593 ppm Count: 68 Average Difference: 1.023 +/- 2.401 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 74 Average Difference: -0.057 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 71 Average Difference: -0.147 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 0.812 ppm Count: 71 Average Difference: 0.062 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 1.185 ppm Count: 67 Average Difference: -0.205 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 68 Average Difference: -0.119 +/- 0.506 ppm ############################################################################ For conformer 128: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.784 3.436 RESID 2 (Q): HA 5.249 5.249 5.157 0.092 RESID 2 (Q): C 175.920 175.920 175.465 0.455 RESID 2 (Q): CA 55.080 55.080 54.114 0.966 RESID 2 (Q): CB 30.760 30.760 30.271 0.489 RESID 2 (Q): H 8.900 8.900 8.309 0.591 RESID 3 (I): N 115.340 115.340 114.570 0.770 RESID 3 (I): HA 4.213 4.213 4.175 0.038 RESID 3 (I): C 172.450 172.450 173.491 -1.041 RESID 3 (I): CA 59.570 59.570 59.271 0.299 RESID 3 (I): CB 42.210 42.210 41.381 0.829 RESID 3 (I): H 8.320 8.320 8.496 -0.176 RESID 4 (F): N 118.110 118.110 118.054 0.056 RESID 4 (F): HA 5.630 5.630 5.631 -0.001 RESID 4 (F): C 175.320 175.320 175.638 -0.318 RESID 4 (F): CA 55.210 55.210 55.247 -0.037 RESID 4 (F): CB 41.480 41.480 41.629 -0.149 RESID 4 (F): H 8.610 8.610 8.502 0.108 RESID 5 (V): N 121.000 121.000 118.431 2.569 RESID 5 (V): HA 4.725 4.725 4.827 -0.102 RESID 5 (V): C 174.870 174.870 174.369 0.501 RESID 5 (V): CA 60.620 60.620 61.319 -0.699 RESID 5 (V): CB 34.230 34.230 35.557 -1.327 RESID 5 (V): H 9.300 9.300 9.105 0.195 RESID 6 (K): N 127.520 127.520 128.343 -0.823 RESID 6 (K): HA 5.367 5.367 5.313 0.054 RESID 6 (K): C 177.140 177.140 176.198 0.942 RESID 6 (K): CA 54.520 54.520 53.664 0.856 RESID 6 (K): CB 35.050 35.050 34.428 0.622 RESID 6 (K): H 8.820 8.820 9.257 -0.437 RESID 7 (T): N 115.400 115.400 119.615 -4.215 RESID 7 (T): HA 4.970 4.970 5.013 -0.043 RESID 7 (T): C 176.910 176.910 176.398 0.512 RESID 7 (T): CA 60.470 60.470 60.370 0.100 RESID 7 (T): CB 70.630 70.630 69.875 0.755 RESID 7 (T): H 8.730 8.730 8.099 0.631 RESID 8 (L): N 121.330 121.330 120.919 0.411 RESID 8 (L): HA 4.310 4.310 4.266 0.044 RESID 8 (L): C 178.800 178.800 178.585 0.215 RESID 8 (L): CA 57.580 57.580 57.387 0.193 RESID 8 (L): CB 41.970 41.970 41.559 0.411 RESID 8 (L): H 9.100 9.100 8.781 0.319 RESID 9 (T): N 105.590 105.590 106.763 -1.173 RESID 9 (T): HA 4.428 4.428 4.314 0.114 RESID 9 (T): C 175.520 175.520 175.734 -0.214 RESID 9 (T): CA 61.400 61.400 61.973 -0.573 RESID 9 (T): CB 69.140 69.140 68.839 0.301 RESID 9 (T): H 7.630 7.630 7.694 -0.064 RESID 10 (G): N 108.890 108.890 111.634 -2.744 RESID 10 (G): C 174.070 174.070 174.108 -0.038 RESID 10 (G): CA 45.460 45.460 44.958 0.502 RESID 10 (G): H 7.810 7.810 7.848 -0.038 RESID 11 (K): N 121.600 121.600 120.494 1.106 RESID 11 (K): HA 4.361 4.361 4.262 0.099 RESID 11 (K): C 175.940 175.940 175.635 0.305 RESID 11 (K): CA 56.280 56.280 56.568 -0.288 RESID 11 (K): CB 33.200 33.200 33.406 -0.206 RESID 11 (K): H 7.280 7.280 7.769 -0.489 RESID 12 (T): N 120.440 120.440 118.456 1.984 RESID 12 (T): HA 5.046 5.046 4.585 0.461 RESID 12 (T): C 174.320 174.320 174.824 -0.504 RESID 12 (T): CA 62.390 62.390 62.817 -0.427 RESID 12 (T): CB 69.910 69.910 69.519 0.391 RESID 12 (T): H 8.650 8.650 8.306 0.344 RESID 13 (I): N 127.110 127.110 126.744 0.366 RESID 13 (I): HA 4.544 4.544 4.492 0.052 RESID 13 (I): C 175.220 175.220 175.095 0.125 RESID 13 (I): CA 59.980 59.980 60.597 -0.617 RESID 13 (I): CB 40.950 40.950 40.829 0.121 RESID 13 (I): H 9.450 9.450 8.878 0.572 RESID 14 (T): N 121.520 121.520 123.433 -1.913 RESID 14 (T): HA 4.964 4.964 4.793 0.171 RESID 14 (T): C 173.790 173.790 173.870 -0.080 RESID 14 (T): CA 61.940 61.940 62.529 -0.589 RESID 14 (T): CB 69.650 69.650 69.685 -0.035 RESID 14 (T): H 8.710 8.710 8.386 0.324 RESID 15 (L): N 124.800 124.800 127.759 -2.959 RESID 15 (L): HA 4.780 4.780 4.634 0.146 RESID 15 (L): C 174.670 174.670 174.311 0.359 RESID 15 (L): CA 52.830 52.830 54.607 -1.777 RESID 15 (L): CB 47.070 47.070 46.495 0.576 RESID 15 (L): H 8.710 8.710 8.473 0.237 RESID 16 (E): N 122.160 122.160 126.004 -3.844 RESID 16 (E): HA 4.917 4.917 4.450 0.467 RESID 16 (E): C 175.860 175.860 176.114 -0.254 RESID 16 (E): CA 54.820 54.820 56.073 -1.253 RESID 16 (E): CB 29.450 29.450 29.146 0.304 RESID 16 (E): H 8.140 8.140 8.661 -0.521 RESID 17 (V): N 117.210 117.210 119.561 -2.351 RESID 17 (V): HA 4.714 4.714 4.989 -0.275 RESID 17 (V): C 174.160 174.160 174.788 -0.628 RESID 17 (V): CA 58.430 58.430 59.002 -0.571 RESID 17 (V): CB 36.400 36.400 35.795 0.605 RESID 17 (V): H 8.900 8.900 8.589 0.311 RESID 18 (E): N 118.990 118.990 118.248 0.742 RESID 18 (E): HA 5.079 5.079 4.971 0.108 RESID 18 (E): C 176.160 176.160 174.711 1.449 RESID 18 (E): CA 52.720 52.720 52.730 -0.010 RESID 18 (E): CB 30.310 30.310 31.540 -1.230 RESID 18 (E): H 8.640 8.640 8.690 -0.050 RESID 19 (P): HA 4.141 4.141 4.292 -0.151 RESID 19 (P): C 175.310 175.310 178.632 -3.322 RESID 19 (P): CA 65.470 65.470 65.580 -0.110 RESID 19 (P): CB 31.950 31.950 31.788 0.162 RESID 20 (S): N 103.400 103.400 112.015 -8.615 RESID 20 (S): HA 4.370 4.370 4.170 0.200 RESID 20 (S): C 174.660 174.660 175.016 -0.356 RESID 20 (S): CA 57.400 57.400 60.359 -2.959 RESID 20 (S): CB 63.370 63.370 62.902 0.468 RESID 20 (S): H 7.040 7.040 8.131 -1.091 RESID 21 (D): N 123.480 123.480 122.277 1.203 RESID 21 (D): HA 4.695 4.695 4.619 0.076 RESID 21 (D): C 176.360 176.360 175.821 0.539 RESID 21 (D): CA 55.700 55.700 55.672 0.028 RESID 21 (D): CB 40.800 40.800 41.546 -0.746 RESID 21 (D): H 8.030 8.030 7.740 0.290 RESID 22 (T): N 108.800 108.800 112.598 -3.798 RESID 22 (T): HA 4.920 4.920 4.704 0.216 RESID 22 (T): C 176.750 176.750 175.845 0.905 RESID 22 (T): CA 59.690 59.690 61.293 -1.603 RESID 22 (T): CB 71.200 71.200 70.447 0.753 RESID 22 (T): H 7.900 7.900 8.191 -0.291 RESID 23 (I): N 121.190 121.190 123.679 -2.489 RESID 23 (I): HA 3.657 3.657 3.733 -0.076 RESID 23 (I): C 179.040 179.040 177.338 1.702 RESID 23 (I): CA 62.260 62.260 62.343 -0.083 RESID 23 (I): CB 34.350 34.350 36.306 -1.956 RESID 23 (I): H 8.560 8.560 9.231 -0.671 RESID 24 (E): N 120.830 120.830 120.572 0.258 RESID 24 (E): HA 3.917 3.917 3.879 0.038 RESID 24 (E): C 178.640 178.640 178.587 0.053 RESID 24 (E): CA 60.220 60.220 59.908 0.312 RESID 24 (E): CB 28.280 28.280 29.459 -1.179 RESID 24 (E): H 9.760 9.760 8.156 1.604 RESID 25 (N): N 120.570 120.570 118.079 2.491 RESID 25 (N): HA 4.525 4.525 4.578 -0.053 RESID 25 (N): C 178.380 178.380 177.787 0.593 RESID 25 (N): CA 56.060 56.060 55.438 0.622 RESID 25 (N): CB 38.450 38.450 38.416 0.034 RESID 25 (N): H 7.920 7.920 7.713 0.207 RESID 26 (V): N 121.710 121.710 121.705 0.005 RESID 26 (V): HA 3.397 3.397 3.506 -0.109 RESID 26 (V): C 177.950 177.950 177.609 0.341 RESID 26 (V): CA 67.660 67.660 66.847 0.813 RESID 26 (V): CB 30.840 30.840 31.700 -0.860 RESID 26 (V): H 8.070 8.070 7.770 0.300 RESID 27 (K): N 118.860 118.860 119.624 -0.764 RESID 27 (K): HA 4.580 4.580 4.198 0.382 RESID 27 (K): C 180.550 180.550 178.959 1.591 RESID 27 (K): CA 59.250 59.250 59.804 -0.554 RESID 27 (K): CB 33.730 33.730 32.233 1.497 RESID 27 (K): H 8.560 8.560 7.772 0.788 RESID 28 (A): N 123.440 123.440 122.147 1.293 RESID 28 (A): HA 4.160 4.160 4.079 0.081 RESID 28 (A): C 180.300 180.300 179.238 1.062 RESID 28 (A): CA 55.370 55.370 55.150 0.220 RESID 28 (A): CB 17.710 17.710 18.456 -0.746 RESID 28 (A): H 8.060 8.060 7.622 0.438 RESID 29 (K): N 119.940 119.940 120.016 -0.076 RESID 29 (K): HA 4.207 4.207 3.965 0.242 RESID 29 (K): C 180.320 180.320 179.319 1.001 RESID 29 (K): CA 59.650 59.650 59.653 -0.003 RESID 29 (K): CB 33.290 33.290 32.338 0.952 RESID 29 (K): H 7.850 7.850 7.924 -0.074 RESID 30 (I): N 121.080 121.080 120.216 0.864 RESID 30 (I): HA 3.507 3.507 3.515 -0.008 RESID 30 (I): C 178.310 178.310 177.352 0.958 RESID 30 (I): CA 66.150 66.150 65.811 0.339 RESID 30 (I): CB 36.800 36.800 37.903 -1.103 RESID 30 (I): H 8.280 8.280 8.331 -0.051 RESID 31 (Q): N 123.490 123.490 119.731 3.759 RESID 31 (Q): HA 3.829 3.829 3.959 -0.130 RESID 31 (Q): C 178.890 178.890 178.479 0.411 RESID 31 (Q): CA 60.000 60.000 58.873 1.127 RESID 31 (Q): CB 27.720 27.720 28.527 -0.807 RESID 31 (Q): H 8.580 8.580 8.311 0.269 RESID 32 (D): N 119.360 119.360 119.533 -0.173 RESID 32 (D): HA 4.354 4.354 4.569 -0.215 RESID 32 (D): C 177.250 177.250 177.239 0.011 RESID 32 (D): CA 57.190 57.190 56.170 1.020 RESID 32 (D): CB 40.580 40.580 40.674 -0.094 RESID 32 (D): H 8.010 8.010 8.095 -0.085 RESID 33 (K): N 115.130 115.130 116.869 -1.739 RESID 33 (K): HA 4.337 4.337 4.522 -0.185 RESID 33 (K): C 177.870 177.870 177.097 0.773 RESID 33 (K): CA 58.050 58.050 56.886 1.164 RESID 33 (K): CB 34.170 34.170 34.973 -0.803 RESID 33 (K): H 7.430 7.430 7.623 -0.193 RESID 34 (E): N 113.870 113.870 117.389 -3.519 RESID 34 (E): HA 4.625 4.625 4.457 0.168 RESID 34 (E): C 177.840 177.840 177.435 0.405 RESID 34 (E): CA 55.170 55.170 56.153 -0.983 RESID 34 (E): CB 32.660 32.660 31.506 1.154 RESID 34 (E): H 8.740 8.740 7.985 0.755 RESID 35 (G): N 108.650 108.650 109.655 -1.005 RESID 35 (G): C 173.960 173.960 174.546 -0.586 RESID 35 (G): CA 46.080 46.080 45.688 0.393 RESID 35 (G): H 8.530 8.530 7.992 0.538 RESID 36 (I): N 119.880 119.880 120.630 -0.750 RESID 36 (I): HA 4.445 4.445 4.239 0.206 RESID 36 (I): C 173.590 173.590 174.361 -0.771 RESID 36 (I): CA 57.750 57.750 58.226 -0.476 RESID 36 (I): CB 40.580 40.580 38.050 2.530 RESID 36 (I): H 6.150 6.150 7.733 -1.583 RESID 37 (P): HA 4.634 4.634 4.758 -0.124 RESID 37 (P): C 176.940 176.940 175.997 0.943 RESID 37 (P): CA 61.660 61.660 61.219 0.441 RESID 37 (P): CB 31.850 31.850 31.409 0.441 RESID 38 (P): HA 4.117 4.117 4.235 -0.118 RESID 38 (P): C 178.320 178.320 178.046 0.274 RESID 38 (P): CA 66.260 66.260 65.317 0.943 RESID 38 (P): CB 32.890 32.890 31.947 0.943 RESID 39 (D): N 113.380 113.380 115.936 -2.556 RESID 39 (D): HA 4.430 4.430 4.354 0.076 RESID 39 (D): C 177.090 177.090 178.140 -1.050 RESID 39 (D): CA 55.640 55.640 57.334 -1.694 RESID 39 (D): CB 39.540 39.540 40.584 -1.044 RESID 39 (D): H 8.550 8.550 8.563 -0.013 RESID 40 (Q): N 116.780 116.780 117.560 -0.780 RESID 40 (Q): HA 4.464 4.464 4.162 0.302 RESID 40 (Q): C 175.380 175.380 176.663 -1.283 RESID 40 (Q): CA 55.640 55.640 56.653 -1.013 RESID 40 (Q): CB 30.140 30.140 28.907 1.233 RESID 40 (Q): H 7.820 7.820 7.675 0.145 RESID 41 (Q): N 117.720 117.720 118.959 -1.239 RESID 41 (Q): HA 4.244 4.244 4.161 0.083 RESID 41 (Q): C 176.300 176.300 174.869 1.431 RESID 41 (Q): CA 56.470 56.470 56.788 -0.318 RESID 41 (Q): CB 31.650 31.650 28.842 2.808 RESID 41 (Q): H 7.480 7.480 7.301 0.179 RESID 42 (R): N 122.680 122.680 124.967 -2.287 RESID 42 (R): HA 4.500 4.500 4.561 -0.061 RESID 42 (R): C 174.050 174.050 173.953 0.097 RESID 42 (R): CA 55.050 55.050 55.077 -0.027 RESID 42 (R): CB 31.750 31.750 32.329 -0.579 RESID 42 (R): H 8.530 8.530 7.900 0.630 RESID 43 (L): N 124.040 124.040 126.479 -2.439 RESID 43 (L): C 175.290 175.290 176.229 -0.939 RESID 43 (L): CA 52.980 52.980 53.777 -0.797 RESID 43 (L): CB 45.790 45.790 44.015 1.775 RESID 43 (L): H 8.820 8.820 8.636 0.184 RESID 44 (I): N 121.920 121.920 122.469 -0.549 RESID 44 (I): HA 4.992 4.992 5.052 -0.060 RESID 44 (I): C 176.060 176.060 174.363 1.697 RESID 44 (I): CA 58.980 58.980 60.385 -1.405 RESID 44 (I): CB 41.420 41.420 42.099 -0.679 RESID 44 (I): H 9.030 9.030 8.353 0.677 RESID 45 (F): N 125.390 125.390 126.315 -0.925 RESID 45 (F): HA 5.045 5.045 5.058 -0.013 RESID 45 (F): C 174.470 174.470 174.410 0.060 RESID 45 (F): CA 57.020 57.020 56.251 0.769 RESID 45 (F): CB 43.760 43.760 42.710 1.050 RESID 45 (F): H 8.830 8.830 8.991 -0.161 RESID 46 (A): N 132.200 132.200 130.370 1.830 RESID 46 (A): HA 3.690 3.690 3.614 0.076 RESID 46 (A): C 177.290 177.290 177.168 0.122 RESID 46 (A): CA 52.540 52.540 52.825 -0.284 RESID 46 (A): CB 16.570 16.570 16.084 0.485 RESID 46 (A): H 8.810 8.810 8.999 -0.189 RESID 47 (G): N 102.340 102.340 104.409 -2.069 RESID 47 (G): C 173.810 173.810 174.653 -0.843 RESID 47 (G): CA 45.350 45.350 45.512 -0.162 RESID 47 (G): H 8.130 8.130 8.549 -0.419 RESID 48 (K): N 121.570 121.570 122.382 -0.812 RESID 48 (K): HA 4.622 4.622 4.516 0.106 RESID 48 (K): C 174.700 174.700 175.409 -0.709 RESID 48 (K): CA 54.550 54.550 55.004 -0.454 RESID 48 (K): CB 34.530 34.530 33.373 1.157 RESID 48 (K): H 7.980 7.980 7.925 0.055 RESID 49 (Q): N 122.410 122.410 126.381 -3.971 RESID 49 (Q): HA 4.560 4.560 4.633 -0.073 RESID 49 (Q): C 175.670 175.670 175.584 0.086 RESID 49 (Q): CA 55.740 55.740 55.283 0.457 RESID 49 (Q): CB 29.000 29.000 29.159 -0.159 RESID 49 (Q): H 8.600 8.600 8.718 -0.118 RESID 50 (L): N 125.520 125.520 129.904 -4.384 RESID 50 (L): HA 4.090 4.090 4.115 -0.025 RESID 50 (L): C 176.660 176.660 176.182 0.478 RESID 50 (L): CA 54.240 54.240 55.639 -1.399 RESID 50 (L): CB 41.570 41.570 42.281 -0.711 RESID 50 (L): H 8.530 8.530 8.562 -0.032 RESID 51 (E): N 122.940 122.940 124.915 -1.975 RESID 51 (E): HA 4.488 4.488 4.461 0.027 RESID 51 (E): C 175.870 175.870 176.785 -0.915 RESID 51 (E): CA 55.960 55.960 55.564 0.396 RESID 51 (E): CB 31.570 31.570 30.972 0.598 RESID 51 (E): H 8.400 8.400 8.658 -0.258 RESID 52 (D): N 120.030 120.030 125.695 -5.665 RESID 52 (D): HA 4.359 4.359 4.381 -0.022 RESID 52 (D): C 177.330 177.330 177.993 -0.663 RESID 52 (D): CA 56.960 56.960 57.302 -0.342 RESID 52 (D): CB 40.850 40.850 40.646 0.204 RESID 52 (D): H 8.160 8.160 8.903 -0.743 RESID 53 (G): N 106.660 106.660 105.639 1.021 RESID 53 (G): C 174.870 174.870 174.330 0.540 RESID 53 (G): CA 45.170 45.170 45.060 0.110 RESID 53 (G): H 9.390 9.390 8.504 0.886 RESID 54 (R): N 119.050 119.050 120.283 -1.233 RESID 54 (R): HA 4.695 4.695 4.743 -0.048 RESID 54 (R): C 175.350 175.350 175.036 0.314 RESID 54 (R): CA 54.390 54.390 53.941 0.449 RESID 54 (R): CB 32.650 32.650 33.261 -0.611 RESID 54 (R): H 7.460 7.460 7.547 -0.087 RESID 55 (T): N 108.400 108.400 113.060 -4.660 RESID 55 (T): HA 5.240 5.240 4.997 0.243 RESID 55 (T): C 176.560 176.560 176.886 -0.326 RESID 55 (T): CA 59.690 59.690 60.921 -1.231 RESID 55 (T): CB 72.260 72.260 70.371 1.889 RESID 55 (T): H 8.730 8.730 9.226 -0.496 RESID 56 (L): N 117.920 117.920 123.388 -5.468 RESID 56 (L): HA 4.060 4.060 3.926 0.134 RESID 56 (L): C 180.810 180.810 178.716 2.094 RESID 56 (L): CA 58.710 58.710 59.428 -0.718 RESID 56 (L): CB 40.370 40.370 41.426 -1.056 RESID 56 (L): H 8.140 8.140 8.615 -0.475 RESID 57 (S): N 113.330 113.330 110.452 2.878 RESID 57 (S): HA 4.370 4.370 4.335 0.035 RESID 57 (S): C 178.310 178.310 175.030 3.280 RESID 57 (S): CA 61.080 61.080 60.110 0.970 RESID 57 (S): CB 62.530 62.530 62.775 -0.245 RESID 57 (S): H 8.470 8.470 7.847 0.623 RESID 58 (D): N 124.190 124.190 120.468 3.722 RESID 58 (D): HA 4.296 4.296 4.388 -0.092 RESID 58 (D): C 177.400 177.400 176.523 0.877 RESID 58 (D): CA 57.180 57.180 56.378 0.802 RESID 58 (D): CB 40.100 40.100 40.554 -0.454 RESID 58 (D): H 7.930 7.930 7.935 -0.005 RESID 59 (Y): N 115.510 115.510 115.147 0.363 RESID 59 (Y): HA 4.670 4.670 4.718 -0.048 RESID 59 (Y): C 174.700 174.700 175.185 -0.485 RESID 59 (Y): CA 58.250 58.250 57.203 1.047 RESID 59 (Y): CB 40.070 40.070 39.700 0.370 RESID 59 (Y): H 7.250 7.250 7.419 -0.169 RESID 60 (N): N 115.900 115.900 118.503 -2.603 RESID 60 (N): HA 4.355 4.355 4.425 -0.070 RESID 60 (N): C 174.340 174.340 174.473 -0.133 RESID 60 (N): CA 54.120 54.120 53.752 0.368 RESID 60 (N): CB 37.410 37.410 37.226 0.184 RESID 60 (N): H 8.150 8.150 8.089 0.061 RESID 61 (I): N 118.600 118.600 120.705 -2.105 RESID 61 (I): HA 3.393 3.393 3.744 -0.351 RESID 61 (I): C 174.610 174.610 175.229 -0.619 RESID 61 (I): CA 62.420 62.420 62.217 0.203 RESID 61 (I): CB 36.740 36.740 37.900 -1.160 RESID 61 (I): H 7.250 7.250 7.830 -0.580 RESID 62 (Q): N 124.740 124.740 124.750 -0.010 RESID 62 (Q): HA 4.506 4.506 4.614 -0.108 RESID 62 (Q): C 175.970 175.970 175.286 0.684 RESID 62 (Q): CA 53.660 53.660 53.828 -0.168 RESID 62 (Q): CB 31.650 31.650 32.047 -0.397 RESID 62 (Q): H 7.610 7.610 8.076 -0.466 RESID 63 (K): N 120.300 120.300 121.722 -1.422 RESID 63 (K): HA 4.001 4.001 3.881 0.120 RESID 63 (K): C 175.810 175.810 176.798 -0.988 RESID 63 (K): CA 57.790 57.790 58.547 -0.757 RESID 63 (K): CB 32.650 32.650 31.890 0.760 RESID 63 (K): H 8.490 8.490 8.524 -0.034 RESID 64 (E): N 113.950 113.950 121.545 -7.595 RESID 64 (E): HA 3.465 3.465 3.766 -0.301 RESID 64 (E): C 175.250 175.250 175.678 -0.428 RESID 64 (E): CA 57.890 57.890 57.744 0.146 RESID 64 (E): CB 25.900 25.900 28.673 -2.773 RESID 64 (E): H 9.280 9.280 8.675 0.605 RESID 65 (S): N 114.730 114.730 114.243 0.487 RESID 65 (S): HA 4.640 4.640 4.490 0.150 RESID 65 (S): C 172.160 172.160 173.944 -1.784 RESID 65 (S): CA 60.890 60.890 60.246 0.644 RESID 65 (S): CB 64.910 64.910 64.250 0.660 RESID 65 (S): H 7.670 7.670 7.453 0.217 RESID 66 (T): N 117.110 117.110 117.165 -0.055 RESID 66 (T): HA 5.270 5.270 5.158 0.112 RESID 66 (T): C 173.950 173.950 173.617 0.333 RESID 66 (T): CA 62.340 62.340 61.634 0.706 RESID 66 (T): CB 70.080 70.080 71.227 -1.147 RESID 66 (T): H 8.730 8.730 8.376 0.354 RESID 67 (L): N 127.110 127.110 126.551 0.559 RESID 67 (L): HA 5.060 5.060 5.185 -0.125 RESID 67 (L): C 175.770 175.770 174.991 0.779 RESID 67 (L): CA 53.900 53.900 53.538 0.362 RESID 67 (L): CB 44.260 44.260 45.371 -1.111 RESID 67 (L): H 9.410 9.410 8.760 0.650 RESID 68 (H): N 118.380 118.380 120.758 -2.378 RESID 68 (H): HA 5.240 5.240 5.535 -0.295 RESID 68 (H): C 173.150 173.150 173.768 -0.618 RESID 68 (H): CA 55.000 55.000 53.550 1.450 RESID 68 (H): CB 30.530 30.530 33.310 -2.780 RESID 68 (H): H 9.230 9.230 9.155 0.075 RESID 69 (L): N 124.460 124.460 127.398 -2.938 RESID 69 (L): HA 5.190 5.190 5.103 0.087 RESID 69 (L): C 175.270 175.270 174.314 0.956 RESID 69 (L): CA 53.890 53.890 54.014 -0.124 RESID 69 (L): CB 44.380 44.380 45.366 -0.986 RESID 69 (L): H 8.340 8.340 8.788 -0.448 RESID 70 (V): N 126.940 126.940 123.172 3.768 RESID 70 (V): HA 4.350 4.350 4.491 -0.141 RESID 70 (V): C 174.000 174.000 173.159 0.841 RESID 70 (V): CA 60.800 60.800 60.916 -0.116 RESID 70 (V): CB 34.910 34.910 36.120 -1.210 RESID 70 (V): H 9.200 9.200 8.121 1.079 RESID 71 (L): N 123.130 123.130 122.825 0.305 RESID 71 (L): HA 5.060 5.060 4.793 0.267 RESID 71 (L): C 177.830 177.830 177.291 0.539 RESID 71 (L): CA 53.940 53.940 53.150 0.790 RESID 71 (L): CB 42.850 42.850 42.923 -0.073 RESID 71 (L): H 8.120 8.120 8.168 -0.048 RESID 72 (R): N 123.490 123.490 124.531 -1.041 RESID 72 (R): HA 4.301 4.301 4.156 0.145 RESID 72 (R): C 175.350 175.350 175.543 -0.193 RESID 72 (R): CA 55.610 55.610 56.760 -1.150 RESID 72 (R): CB 31.350 31.350 29.123 2.227 RESID 72 (R): H 8.580 8.580 8.162 0.418 N HA C CA CB H RESID 3 (I): 0.770 0.038 -1.041 0.299 0.829 -0.176 RESID 4 (F): 0.056 -0.001 -0.318 -0.037 -0.149 0.108 RESID 5 (V): 2.569 -0.102 0.501 -0.699 -1.327 0.195 RESID 6 (K): -0.823 0.054 0.942 0.856 0.622 -0.437 RESID 7 (T): -4.215 -0.043 0.512 0.100 0.755 0.631 RESID 8 (L): 0.411 0.044 0.215 0.193 0.411 0.319 RESID 9 (T): -1.173 0.114 -0.214 -0.573 0.301 -0.064 RESID 10 (G): -2.744 ----- -0.038 0.502 ----- -0.038 RESID 11 (K): 1.106 0.099 0.305 -0.288 -0.206 -0.489 RESID 12 (T): 1.984 0.461 -0.504 -0.427 0.391 0.344 RESID 13 (I): 0.366 0.052 0.125 -0.617 0.121 0.572 RESID 14 (T): -1.913 0.171 -0.080 -0.589 -0.035 0.324 RESID 15 (L): -2.959 0.146 0.359 -1.777 0.576 0.237 RESID 16 (E): -3.844 0.467 -0.254 -1.253 0.304 -0.521 RESID 17 (V): -2.351 -0.275 -0.628 -0.571 0.605 0.311 RESID 18 (E): 0.742 0.108 1.449 -0.010 -1.230 -0.050 RESID 19 (P): ----- -0.151 -3.322 -0.110 0.162 ----- RESID 20 (S): -8.615 0.200 -0.356 -2.959 0.468 -1.091 RESID 21 (D): 1.203 0.076 0.539 0.028 -0.746 0.290 RESID 22 (T): -3.798 0.216 0.905 -1.603 0.753 -0.291 RESID 23 (I): -2.489 -0.076 1.702 -0.083 -1.956 -0.671 RESID 24 (E): 0.258 0.038 0.053 0.312 -1.179 1.604 RESID 25 (N): 2.491 -0.053 0.593 0.622 0.034 0.207 RESID 26 (V): 0.005 -0.109 0.341 0.813 -0.860 0.300 RESID 27 (K): -0.764 0.382 1.591 -0.554 1.497 0.788 RESID 28 (A): 1.293 0.081 1.062 0.220 -0.746 0.438 RESID 29 (K): -0.076 0.242 1.001 -0.003 0.952 -0.074 RESID 30 (I): 0.864 -0.008 0.958 0.339 -1.103 -0.051 RESID 31 (Q): 3.759 -0.130 0.411 1.127 -0.807 0.269 RESID 32 (D): -0.173 -0.215 0.011 1.020 -0.094 -0.085 RESID 33 (K): -1.739 -0.185 0.773 1.164 -0.803 -0.193 RESID 34 (E): -3.519 0.168 0.405 -0.983 1.154 0.755 RESID 35 (G): -1.005 ----- -0.586 0.393 ----- 0.538 RESID 36 (I): -0.750 0.206 -0.771 -0.476 2.530 -1.583 RESID 37 (P): ----- -0.124 0.943 0.441 0.441 ----- RESID 38 (P): ----- -0.118 0.274 0.943 0.943 ----- RESID 39 (D): -2.556 0.076 -1.050 -1.694 -1.044 -0.013 RESID 40 (Q): -0.780 0.302 -1.283 -1.013 1.233 0.145 RESID 41 (Q): -1.239 0.083 1.431 -0.318 2.808 0.179 RESID 42 (R): -2.287 -0.061 0.097 -0.027 -0.579 0.630 RESID 43 (L): -2.439 ----- -0.939 -0.797 1.775 0.184 RESID 44 (I): -0.549 -0.060 1.697 -1.405 -0.679 0.677 RESID 45 (F): -0.925 -0.013 0.060 0.769 1.050 -0.161 RESID 46 (A): 1.830 0.076 0.122 -0.284 0.485 -0.189 RESID 47 (G): -2.069 ----- -0.843 -0.162 ----- -0.419 RESID 48 (K): -0.812 0.106 -0.709 -0.454 1.157 0.055 RESID 49 (Q): -3.971 -0.073 0.086 0.457 -0.159 -0.118 RESID 50 (L): -4.384 -0.025 0.478 -1.399 -0.711 -0.032 RESID 51 (E): -1.975 0.027 -0.915 0.396 0.598 -0.258 RESID 52 (D): -5.665 -0.022 -0.663 -0.342 0.204 -0.743 RESID 53 (G): 1.021 ----- 0.540 0.110 ----- 0.886 RESID 54 (R): -1.233 -0.048 0.314 0.449 -0.611 -0.087 RESID 55 (T): -4.660 0.243 -0.326 -1.231 1.889 -0.496 RESID 56 (L): -5.468 0.134 2.094 -0.718 -1.056 -0.475 RESID 57 (S): 2.878 0.035 3.280 0.970 -0.245 0.623 RESID 58 (D): 3.722 -0.092 0.877 0.802 -0.454 -0.005 RESID 59 (Y): 0.363 -0.048 -0.485 1.047 0.370 -0.169 RESID 60 (N): -2.603 -0.070 -0.133 0.368 0.184 0.061 RESID 61 (I): -2.105 -0.351 -0.619 0.203 -1.160 -0.580 RESID 62 (Q): -0.010 -0.108 0.684 -0.168 -0.397 -0.466 RESID 63 (K): -1.422 0.120 -0.988 -0.757 0.760 -0.034 RESID 64 (E): -7.595 -0.301 -0.428 0.146 -2.773 0.605 RESID 65 (S): 0.487 0.150 -1.784 0.644 0.660 0.217 RESID 66 (T): -0.055 0.112 0.333 0.706 -1.147 0.354 RESID 67 (L): 0.559 -0.125 0.779 0.362 -1.111 0.650 RESID 68 (H): -2.378 -0.295 -0.618 1.450 -2.780 0.075 RESID 69 (L): -2.938 0.087 0.956 -0.124 -0.986 -0.448 RESID 70 (V): 3.768 -0.141 0.841 -0.116 -1.210 1.079 RESID 71 (L): 0.305 0.267 0.539 0.790 -0.073 -0.048 RESID 72 (R): -1.041 0.145 -0.193 -1.150 2.227 0.418 DATA CS_STAT_INFO N RMS: 2.711 ppm Count: 68 Average Difference: 0.998 +/- 2.539 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 74 Average Difference: -0.064 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.966 ppm Count: 71 Average Difference: -0.163 +/- 0.959 ppm DATA CS_STAT_INFO CA RMS: 0.829 ppm Count: 71 Average Difference: 0.081 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 1.094 ppm Count: 67 Average Difference: -0.020 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 68 Average Difference: -0.075 +/- 0.509 ppm ############################################################################ For conformer 129: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.923 1.297 RESID 2 (Q): HA 5.249 5.249 5.199 0.050 RESID 2 (Q): C 175.920 175.920 175.787 0.133 RESID 2 (Q): CA 55.080 55.080 55.411 -0.331 RESID 2 (Q): CB 30.760 30.760 29.222 1.538 RESID 2 (Q): H 8.900 8.900 8.513 0.387 RESID 3 (I): N 115.340 115.340 118.025 -2.685 RESID 3 (I): HA 4.213 4.213 4.604 -0.392 RESID 3 (I): C 172.450 172.450 173.746 -1.296 RESID 3 (I): CA 59.570 59.570 59.578 -0.008 RESID 3 (I): CB 42.210 42.210 41.128 1.082 RESID 3 (I): H 8.320 8.320 8.733 -0.413 RESID 4 (F): N 118.110 118.110 124.593 -6.483 RESID 4 (F): HA 5.630 5.630 5.344 0.286 RESID 4 (F): C 175.320 175.320 175.204 0.116 RESID 4 (F): CA 55.210 55.210 56.211 -1.001 RESID 4 (F): CB 41.480 41.480 41.638 -0.158 RESID 4 (F): H 8.610 8.610 8.123 0.487 RESID 5 (V): N 121.000 121.000 124.708 -3.708 RESID 5 (V): HA 4.725 4.725 4.755 -0.030 RESID 5 (V): C 174.870 174.870 175.280 -0.410 RESID 5 (V): CA 60.620 60.620 61.099 -0.479 RESID 5 (V): CB 34.230 34.230 33.042 1.188 RESID 5 (V): H 9.300 9.300 9.317 -0.017 RESID 6 (K): N 127.520 127.520 130.469 -2.949 RESID 6 (K): HA 5.367 5.367 4.929 0.438 RESID 6 (K): C 177.140 177.140 176.782 0.358 RESID 6 (K): CA 54.520 54.520 54.147 0.373 RESID 6 (K): CB 35.050 35.050 33.532 1.518 RESID 6 (K): H 8.820 8.820 9.344 -0.524 RESID 7 (T): N 115.400 115.400 118.953 -3.553 RESID 7 (T): HA 4.970 4.970 4.306 0.664 RESID 7 (T): C 176.910 176.910 175.450 1.460 RESID 7 (T): CA 60.470 60.470 62.559 -2.088 RESID 7 (T): CB 70.630 70.630 69.593 1.038 RESID 7 (T): H 8.730 8.730 8.563 0.167 RESID 8 (L): N 121.330 121.330 119.741 1.589 RESID 8 (L): HA 4.310 4.310 4.325 -0.015 RESID 8 (L): C 178.800 178.800 178.642 0.158 RESID 8 (L): CA 57.580 57.580 57.512 0.068 RESID 8 (L): CB 41.970 41.970 42.106 -0.136 RESID 8 (L): H 9.100 9.100 8.652 0.448 RESID 9 (T): N 105.590 105.590 107.505 -1.915 RESID 9 (T): HA 4.428 4.428 4.265 0.163 RESID 9 (T): C 175.520 175.520 175.608 -0.088 RESID 9 (T): CA 61.400 61.400 62.280 -0.880 RESID 9 (T): CB 69.140 69.140 68.797 0.343 RESID 9 (T): H 7.630 7.630 7.756 -0.126 RESID 10 (G): N 108.890 108.890 109.966 -1.076 RESID 10 (G): C 174.070 174.070 173.942 0.128 RESID 10 (G): CA 45.460 45.460 44.704 0.756 RESID 10 (G): H 7.810 7.810 7.615 0.195 RESID 11 (K): N 121.600 121.600 121.859 -0.259 RESID 11 (K): HA 4.361 4.361 4.296 0.065 RESID 11 (K): C 175.940 175.940 175.449 0.491 RESID 11 (K): CA 56.280 56.280 56.800 -0.520 RESID 11 (K): CB 33.200 33.200 33.263 -0.063 RESID 11 (K): H 7.280 7.280 7.662 -0.382 RESID 12 (T): N 120.440 120.440 122.457 -2.017 RESID 12 (T): HA 5.046 5.046 5.172 -0.126 RESID 12 (T): C 174.320 174.320 174.311 0.009 RESID 12 (T): CA 62.390 62.390 62.349 0.041 RESID 12 (T): CB 69.910 69.910 70.145 -0.235 RESID 12 (T): H 8.650 8.650 8.306 0.344 RESID 13 (I): N 127.110 127.110 128.296 -1.186 RESID 13 (I): HA 4.544 4.544 4.409 0.135 RESID 13 (I): C 175.220 175.220 174.899 0.321 RESID 13 (I): CA 59.980 59.980 60.517 -0.537 RESID 13 (I): CB 40.950 40.950 41.118 -0.168 RESID 13 (I): H 9.450 9.450 9.156 0.294 RESID 14 (T): N 121.520 121.520 125.094 -3.574 RESID 14 (T): HA 4.964 4.964 4.348 0.616 RESID 14 (T): C 173.790 173.790 173.638 0.152 RESID 14 (T): CA 61.940 61.940 62.272 -0.332 RESID 14 (T): CB 69.650 69.650 68.832 0.818 RESID 14 (T): H 8.710 8.710 8.808 -0.098 RESID 15 (L): N 124.800 124.800 127.223 -2.423 RESID 15 (L): HA 4.780 4.780 4.696 0.084 RESID 15 (L): C 174.670 174.670 175.165 -0.495 RESID 15 (L): CA 52.830 52.830 53.496 -0.666 RESID 15 (L): CB 47.070 47.070 45.221 1.849 RESID 15 (L): H 8.710 8.710 8.243 0.467 RESID 16 (E): N 122.160 122.160 124.336 -2.176 RESID 16 (E): HA 4.917 4.917 4.719 0.198 RESID 16 (E): C 175.860 175.860 175.945 -0.085 RESID 16 (E): CA 54.820 54.820 55.406 -0.586 RESID 16 (E): CB 29.450 29.450 29.270 0.180 RESID 16 (E): H 8.140 8.140 8.580 -0.440 RESID 17 (V): N 117.210 117.210 120.894 -3.684 RESID 17 (V): HA 4.714 4.714 4.725 -0.011 RESID 17 (V): C 174.160 174.160 175.407 -1.247 RESID 17 (V): CA 58.430 58.430 59.092 -0.661 RESID 17 (V): CB 36.400 36.400 34.729 1.671 RESID 17 (V): H 8.900 8.900 8.739 0.161 RESID 18 (E): N 118.990 118.990 119.827 -0.837 RESID 18 (E): HA 5.079 5.079 4.895 0.184 RESID 18 (E): C 176.160 176.160 175.224 0.936 RESID 18 (E): CA 52.720 52.720 52.949 -0.229 RESID 18 (E): CB 30.310 30.310 32.649 -2.339 RESID 18 (E): H 8.640 8.640 8.169 0.471 RESID 19 (P): HA 4.141 4.141 4.341 -0.200 RESID 19 (P): C 175.310 175.310 177.606 -2.296 RESID 19 (P): CA 65.470 65.470 65.082 0.388 RESID 19 (P): CB 31.950 31.950 31.920 0.030 RESID 20 (S): N 103.400 103.400 111.511 -8.111 RESID 20 (S): HA 4.370 4.370 4.345 0.025 RESID 20 (S): C 174.660 174.660 174.877 -0.217 RESID 20 (S): CA 57.400 57.400 58.954 -1.554 RESID 20 (S): CB 63.370 63.370 62.439 0.931 RESID 20 (S): H 7.040 7.040 8.035 -0.995 RESID 21 (D): N 123.480 123.480 124.537 -1.057 RESID 21 (D): HA 4.695 4.695 4.582 0.113 RESID 21 (D): C 176.360 176.360 175.659 0.701 RESID 21 (D): CA 55.700 55.700 55.786 -0.086 RESID 21 (D): CB 40.800 40.800 41.598 -0.798 RESID 21 (D): H 8.030 8.030 8.416 -0.386 RESID 22 (T): N 108.800 108.800 110.749 -1.949 RESID 22 (T): HA 4.920 4.920 4.895 0.025 RESID 22 (T): C 176.750 176.750 175.967 0.783 RESID 22 (T): CA 59.690 59.690 60.403 -0.713 RESID 22 (T): CB 71.200 71.200 70.644 0.556 RESID 22 (T): H 7.900 7.900 8.367 -0.467 RESID 23 (I): N 121.190 121.190 123.032 -1.842 RESID 23 (I): HA 3.657 3.657 3.729 -0.072 RESID 23 (I): C 179.040 179.040 177.578 1.462 RESID 23 (I): CA 62.260 62.260 62.756 -0.496 RESID 23 (I): CB 34.350 34.350 36.391 -2.041 RESID 23 (I): H 8.560 8.560 9.161 -0.601 RESID 24 (E): N 120.830 120.830 120.512 0.318 RESID 24 (E): HA 3.917 3.917 3.880 0.037 RESID 24 (E): C 178.640 178.640 178.326 0.314 RESID 24 (E): CA 60.220 60.220 59.871 0.349 RESID 24 (E): CB 28.280 28.280 29.465 -1.185 RESID 24 (E): H 9.760 9.760 8.613 1.147 RESID 25 (N): N 120.570 120.570 117.251 3.319 RESID 25 (N): HA 4.525 4.525 4.550 -0.025 RESID 25 (N): C 178.380 178.380 178.124 0.256 RESID 25 (N): CA 56.060 56.060 55.797 0.263 RESID 25 (N): CB 38.450 38.450 38.599 -0.149 RESID 25 (N): H 7.920 7.920 7.767 0.153 RESID 26 (V): N 121.710 121.710 120.477 1.233 RESID 26 (V): HA 3.397 3.397 3.506 -0.109 RESID 26 (V): C 177.950 177.950 177.693 0.257 RESID 26 (V): CA 67.660 67.660 66.877 0.783 RESID 26 (V): CB 30.840 30.840 31.328 -0.487 RESID 26 (V): H 8.070 8.070 7.869 0.201 RESID 27 (K): N 118.860 118.860 119.419 -0.559 RESID 27 (K): HA 4.580 4.580 4.162 0.418 RESID 27 (K): C 180.550 180.550 179.080 1.470 RESID 27 (K): CA 59.250 59.250 59.354 -0.104 RESID 27 (K): CB 33.730 33.730 32.294 1.436 RESID 27 (K): H 8.560 8.560 7.578 0.982 RESID 28 (A): N 123.440 123.440 122.212 1.228 RESID 28 (A): HA 4.160 4.160 4.003 0.157 RESID 28 (A): C 180.300 180.300 179.108 1.192 RESID 28 (A): CA 55.370 55.370 55.595 -0.225 RESID 28 (A): CB 17.710 17.710 18.348 -0.638 RESID 28 (A): H 8.060 8.060 7.935 0.125 RESID 29 (K): N 119.940 119.940 119.179 0.761 RESID 29 (K): HA 4.207 4.207 4.002 0.205 RESID 29 (K): C 180.320 180.320 179.151 1.169 RESID 29 (K): CA 59.650 59.650 59.257 0.393 RESID 29 (K): CB 33.290 33.290 32.095 1.195 RESID 29 (K): H 7.850 7.850 7.475 0.375 RESID 30 (I): N 121.080 121.080 120.263 0.817 RESID 30 (I): HA 3.507 3.507 3.574 -0.067 RESID 30 (I): C 178.310 178.310 177.314 0.996 RESID 30 (I): CA 66.150 66.150 65.451 0.699 RESID 30 (I): CB 36.800 36.800 37.678 -0.879 RESID 30 (I): H 8.280 8.280 8.321 -0.041 RESID 31 (Q): N 123.490 123.490 120.134 3.356 RESID 31 (Q): HA 3.829 3.829 4.108 -0.279 RESID 31 (Q): C 178.890 178.890 178.366 0.524 RESID 31 (Q): CA 60.000 60.000 59.006 0.994 RESID 31 (Q): CB 27.720 27.720 28.496 -0.776 RESID 31 (Q): H 8.580 8.580 7.928 0.652 RESID 32 (D): N 119.360 119.360 119.070 0.290 RESID 32 (D): HA 4.354 4.354 4.440 -0.086 RESID 32 (D): C 177.250 177.250 177.970 -0.720 RESID 32 (D): CA 57.190 57.190 56.731 0.459 RESID 32 (D): CB 40.580 40.580 40.770 -0.190 RESID 32 (D): H 8.010 8.010 7.948 0.062 RESID 33 (K): N 115.130 115.130 118.687 -3.557 RESID 33 (K): HA 4.337 4.337 4.185 0.152 RESID 33 (K): C 177.870 177.870 178.120 -0.250 RESID 33 (K): CA 58.050 58.050 58.599 -0.549 RESID 33 (K): CB 34.170 34.170 33.383 0.787 RESID 33 (K): H 7.430 7.430 7.523 -0.093 RESID 34 (E): N 113.870 113.870 114.485 -0.615 RESID 34 (E): HA 4.625 4.625 4.465 0.160 RESID 34 (E): C 177.840 177.840 176.948 0.892 RESID 34 (E): CA 55.170 55.170 55.973 -0.803 RESID 34 (E): CB 32.660 32.660 31.887 0.772 RESID 34 (E): H 8.740 8.740 7.856 0.884 RESID 35 (G): N 108.650 108.650 109.558 -0.908 RESID 35 (G): C 173.960 173.960 174.161 -0.201 RESID 35 (G): CA 46.080 46.080 45.834 0.246 RESID 35 (G): H 8.530 8.530 8.128 0.402 RESID 36 (I): N 119.880 119.880 120.638 -0.758 RESID 36 (I): HA 4.445 4.445 4.385 0.060 RESID 36 (I): C 173.590 173.590 174.361 -0.771 RESID 36 (I): CA 57.750 57.750 57.644 0.106 RESID 36 (I): CB 40.580 40.580 38.675 1.905 RESID 36 (I): H 6.150 6.150 7.503 -1.353 RESID 37 (P): HA 4.634 4.634 4.705 -0.071 RESID 37 (P): C 176.940 176.940 176.651 0.289 RESID 37 (P): CA 61.660 61.660 61.389 0.271 RESID 37 (P): CB 31.850 31.850 31.133 0.717 RESID 38 (P): HA 4.117 4.117 4.118 -0.001 RESID 38 (P): C 178.320 178.320 178.440 -0.120 RESID 38 (P): CA 66.260 66.260 65.688 0.573 RESID 38 (P): CB 32.890 32.890 31.639 1.251 RESID 39 (D): N 113.380 113.380 117.169 -3.789 RESID 39 (D): HA 4.430 4.430 4.282 0.148 RESID 39 (D): C 177.090 177.090 177.758 -0.668 RESID 39 (D): CA 55.640 55.640 56.894 -1.254 RESID 39 (D): CB 39.540 39.540 40.236 -0.696 RESID 39 (D): H 8.550 8.550 8.568 -0.018 RESID 40 (Q): N 116.780 116.780 115.902 0.878 RESID 40 (Q): HA 4.464 4.464 4.210 0.254 RESID 40 (Q): C 175.380 175.380 176.197 -0.817 RESID 40 (Q): CA 55.640 55.640 56.059 -0.419 RESID 40 (Q): CB 30.140 30.140 28.759 1.381 RESID 40 (Q): H 7.820 7.820 7.912 -0.092 RESID 41 (Q): N 117.720 117.720 118.834 -1.114 RESID 41 (Q): HA 4.244 4.244 4.593 -0.349 RESID 41 (Q): C 176.300 176.300 175.422 0.878 RESID 41 (Q): CA 56.470 56.470 55.596 0.874 RESID 41 (Q): CB 31.650 31.650 30.286 1.364 RESID 41 (Q): H 7.480 7.480 7.637 -0.157 RESID 42 (R): N 122.680 122.680 122.911 -0.231 RESID 42 (R): HA 4.500 4.500 4.604 -0.104 RESID 42 (R): C 174.050 174.050 174.245 -0.195 RESID 42 (R): CA 55.050 55.050 55.153 -0.103 RESID 42 (R): CB 31.750 31.750 33.124 -1.374 RESID 42 (R): H 8.530 8.530 8.190 0.340 RESID 43 (L): N 124.040 124.040 124.833 -0.793 RESID 43 (L): C 175.290 175.290 175.669 -0.379 RESID 43 (L): CA 52.980 52.980 53.664 -0.684 RESID 43 (L): CB 45.790 45.790 44.386 1.404 RESID 43 (L): H 8.820 8.820 8.631 0.189 RESID 44 (I): N 121.920 121.920 121.636 0.284 RESID 44 (I): HA 4.992 4.992 4.972 0.020 RESID 44 (I): C 176.060 176.060 174.514 1.546 RESID 44 (I): CA 58.980 58.980 59.828 -0.848 RESID 44 (I): CB 41.420 41.420 42.364 -0.944 RESID 44 (I): H 9.030 9.030 8.186 0.844 RESID 45 (F): N 125.390 125.390 126.756 -1.366 RESID 45 (F): HA 5.045 5.045 4.960 0.085 RESID 45 (F): C 174.470 174.470 174.309 0.161 RESID 45 (F): CA 57.020 57.020 57.482 -0.462 RESID 45 (F): CB 43.760 43.760 42.326 1.434 RESID 45 (F): H 8.830 8.830 8.463 0.367 RESID 46 (A): N 132.200 132.200 130.102 2.098 RESID 46 (A): HA 3.690 3.690 3.619 0.071 RESID 46 (A): C 177.290 177.290 177.174 0.116 RESID 46 (A): CA 52.540 52.540 52.866 -0.326 RESID 46 (A): CB 16.570 16.570 16.656 -0.086 RESID 46 (A): H 8.810 8.810 8.592 0.218 RESID 47 (G): N 102.340 102.340 103.358 -1.018 RESID 47 (G): C 173.810 173.810 174.265 -0.455 RESID 47 (G): CA 45.350 45.350 45.402 -0.052 RESID 47 (G): H 8.130 8.130 8.472 -0.342 RESID 48 (K): N 121.570 121.570 120.757 0.813 RESID 48 (K): HA 4.622 4.622 4.635 -0.013 RESID 48 (K): C 174.700 174.700 175.756 -1.056 RESID 48 (K): CA 54.550 54.550 54.825 -0.275 RESID 48 (K): CB 34.530 34.530 34.401 0.129 RESID 48 (K): H 7.980 7.980 8.044 -0.064 RESID 49 (Q): N 122.410 122.410 122.867 -0.457 RESID 49 (Q): HA 4.560 4.560 4.352 0.208 RESID 49 (Q): C 175.670 175.670 175.778 -0.108 RESID 49 (Q): CA 55.740 55.740 56.333 -0.593 RESID 49 (Q): CB 29.000 29.000 29.597 -0.597 RESID 49 (Q): H 8.600 8.600 8.626 -0.026 RESID 50 (L): N 125.520 125.520 123.893 1.627 RESID 50 (L): HA 4.090 4.090 4.202 -0.112 RESID 50 (L): C 176.660 176.660 175.819 0.841 RESID 50 (L): CA 54.240 54.240 53.758 0.482 RESID 50 (L): CB 41.570 41.570 42.946 -1.376 RESID 50 (L): H 8.530 8.530 8.668 -0.138 RESID 51 (E): N 122.940 122.940 119.973 2.967 RESID 51 (E): HA 4.488 4.488 4.569 -0.081 RESID 51 (E): C 175.870 175.870 176.272 -0.402 RESID 51 (E): CA 55.960 55.960 55.342 0.618 RESID 51 (E): CB 31.570 31.570 32.662 -1.092 RESID 51 (E): H 8.400 8.400 8.124 0.276 RESID 52 (D): N 120.030 120.030 126.295 -6.265 RESID 52 (D): HA 4.359 4.359 4.348 0.011 RESID 52 (D): C 177.330 177.330 177.537 -0.207 RESID 52 (D): CA 56.960 56.960 57.955 -0.995 RESID 52 (D): CB 40.850 40.850 40.748 0.102 RESID 52 (D): H 8.160 8.160 8.798 -0.638 RESID 53 (G): N 106.660 106.660 104.755 1.905 RESID 53 (G): C 174.870 174.870 174.963 -0.093 RESID 53 (G): CA 45.170 45.170 45.061 0.109 RESID 53 (G): H 9.390 9.390 8.452 0.938 RESID 54 (R): N 119.050 119.050 120.539 -1.489 RESID 54 (R): HA 4.695 4.695 4.434 0.261 RESID 54 (R): C 175.350 175.350 175.247 0.103 RESID 54 (R): CA 54.390 54.390 55.896 -1.506 RESID 54 (R): CB 32.650 32.650 31.274 1.376 RESID 54 (R): H 7.460 7.460 7.684 -0.224 RESID 55 (T): N 108.400 108.400 110.366 -1.966 RESID 55 (T): HA 5.240 5.240 5.115 0.125 RESID 55 (T): C 176.560 176.560 176.124 0.436 RESID 55 (T): CA 59.690 59.690 59.914 -0.224 RESID 55 (T): CB 72.260 72.260 72.139 0.121 RESID 55 (T): H 8.730 8.730 9.051 -0.321 RESID 56 (L): N 117.920 117.920 123.136 -5.216 RESID 56 (L): HA 4.060 4.060 4.087 -0.027 RESID 56 (L): C 180.810 180.810 178.555 2.255 RESID 56 (L): CA 58.710 58.710 58.033 0.677 RESID 56 (L): CB 40.370 40.370 40.650 -0.280 RESID 56 (L): H 8.140 8.140 8.370 -0.230 RESID 57 (S): N 113.330 113.330 115.005 -1.675 RESID 57 (S): HA 4.370 4.370 4.131 0.239 RESID 57 (S): C 178.310 178.310 176.993 1.317 RESID 57 (S): CA 61.080 61.080 62.159 -1.079 RESID 57 (S): CB 62.530 62.530 62.667 -0.137 RESID 57 (S): H 8.470 8.470 7.916 0.554 RESID 58 (D): N 124.190 124.190 122.959 1.231 RESID 58 (D): HA 4.296 4.296 4.355 -0.059 RESID 58 (D): C 177.400 177.400 177.607 -0.207 RESID 58 (D): CA 57.180 57.180 56.686 0.494 RESID 58 (D): CB 40.100 40.100 40.462 -0.362 RESID 58 (D): H 7.930 7.930 8.056 -0.126 RESID 59 (Y): N 115.510 115.510 116.116 -0.606 RESID 59 (Y): HA 4.670 4.670 4.649 0.021 RESID 59 (Y): C 174.700 174.700 175.442 -0.742 RESID 59 (Y): CA 58.250 58.250 57.897 0.353 RESID 59 (Y): CB 40.070 40.070 38.765 1.305 RESID 59 (Y): H 7.250 7.250 7.413 -0.163 RESID 60 (N): N 115.900 115.900 116.845 -0.945 RESID 60 (N): HA 4.355 4.355 4.389 -0.034 RESID 60 (N): C 174.340 174.340 174.501 -0.161 RESID 60 (N): CA 54.120 54.120 54.121 -0.001 RESID 60 (N): CB 37.410 37.410 37.957 -0.547 RESID 60 (N): H 8.150 8.150 7.661 0.489 RESID 61 (I): N 118.600 118.600 120.530 -1.930 RESID 61 (I): HA 3.393 3.393 3.656 -0.263 RESID 61 (I): C 174.610 174.610 175.197 -0.587 RESID 61 (I): CA 62.420 62.420 62.194 0.226 RESID 61 (I): CB 36.740 36.740 37.196 -0.456 RESID 61 (I): H 7.250 7.250 8.265 -1.015 RESID 62 (Q): N 124.740 124.740 125.602 -0.862 RESID 62 (Q): HA 4.506 4.506 4.675 -0.169 RESID 62 (Q): C 175.970 175.970 175.331 0.639 RESID 62 (Q): CA 53.660 53.660 53.731 -0.071 RESID 62 (Q): CB 31.650 31.650 32.447 -0.797 RESID 62 (Q): H 7.610 7.610 7.969 -0.359 RESID 63 (K): N 120.300 120.300 122.943 -2.643 RESID 63 (K): HA 4.001 4.001 3.934 0.067 RESID 63 (K): C 175.810 175.810 176.832 -1.022 RESID 63 (K): CA 57.790 57.790 57.977 -0.187 RESID 63 (K): CB 32.650 32.650 32.453 0.197 RESID 63 (K): H 8.490 8.490 8.711 -0.221 RESID 64 (E): N 113.950 113.950 120.794 -6.844 RESID 64 (E): HA 3.465 3.465 4.286 -0.821 RESID 64 (E): C 175.250 175.250 175.059 0.191 RESID 64 (E): CA 57.890 57.890 57.716 0.174 RESID 64 (E): CB 25.900 25.900 28.077 -2.177 RESID 64 (E): H 9.280 9.280 8.715 0.565 RESID 65 (S): N 114.730 114.730 113.670 1.060 RESID 65 (S): HA 4.640 4.640 4.936 -0.296 RESID 65 (S): C 172.160 172.160 173.670 -1.510 RESID 65 (S): CA 60.890 60.890 57.418 3.472 RESID 65 (S): CB 64.910 64.910 66.093 -1.183 RESID 65 (S): H 7.670 7.670 7.767 -0.097 RESID 66 (T): N 117.110 117.110 119.990 -2.880 RESID 66 (T): HA 5.270 5.270 5.446 -0.176 RESID 66 (T): C 173.950 173.950 174.132 -0.182 RESID 66 (T): CA 62.340 62.340 62.154 0.186 RESID 66 (T): CB 70.080 70.080 70.922 -0.842 RESID 66 (T): H 8.730 8.730 8.604 0.126 RESID 67 (L): N 127.110 127.110 125.825 1.285 RESID 67 (L): HA 5.060 5.060 5.281 -0.221 RESID 67 (L): C 175.770 175.770 175.579 0.191 RESID 67 (L): CA 53.900 53.900 53.317 0.583 RESID 67 (L): CB 44.260 44.260 43.934 0.326 RESID 67 (L): H 9.410 9.410 8.445 0.965 RESID 68 (H): N 118.380 118.380 122.501 -4.121 RESID 68 (H): HA 5.240 5.240 5.260 -0.020 RESID 68 (H): C 173.150 173.150 175.014 -1.864 RESID 68 (H): CA 55.000 55.000 53.199 1.802 RESID 68 (H): CB 30.530 30.530 31.165 -0.635 RESID 68 (H): H 9.230 9.230 8.944 0.286 RESID 69 (L): N 124.460 124.460 130.674 -6.214 RESID 69 (L): HA 5.190 5.190 4.327 0.863 RESID 69 (L): C 175.270 175.270 174.947 0.323 RESID 69 (L): CA 53.890 53.890 55.585 -1.695 RESID 69 (L): CB 44.380 44.380 41.948 2.432 RESID 69 (L): H 8.340 8.340 8.116 0.224 RESID 70 (V): N 126.940 126.940 127.003 -0.063 RESID 70 (V): HA 4.350 4.350 4.011 0.339 RESID 70 (V): C 174.000 174.000 175.103 -1.103 RESID 70 (V): CA 60.800 60.800 62.176 -1.376 RESID 70 (V): CB 34.910 34.910 32.065 2.845 RESID 70 (V): H 9.200 9.200 8.659 0.541 RESID 71 (L): N 123.130 123.130 126.659 -3.529 RESID 71 (L): HA 5.060 5.060 4.443 0.617 RESID 71 (L): C 177.830 177.830 177.600 0.230 RESID 71 (L): CA 53.940 53.940 53.827 0.113 RESID 71 (L): CB 42.850 42.850 41.941 0.909 RESID 71 (L): H 8.120 8.120 8.598 -0.478 RESID 72 (R): N 123.490 123.490 122.806 0.684 RESID 72 (R): HA 4.301 4.301 4.243 0.058 RESID 72 (R): C 175.350 175.350 175.925 -0.575 RESID 72 (R): CA 55.610 55.610 56.040 -0.430 RESID 72 (R): CB 31.350 31.350 30.657 0.693 RESID 72 (R): H 8.580 8.580 8.019 0.561 N HA C CA CB H RESID 3 (I): -2.685 -0.392 -1.296 -0.008 1.082 -0.413 RESID 4 (F): -6.483 0.286 0.116 -1.001 -0.158 0.487 RESID 5 (V): -3.708 -0.030 -0.410 -0.479 1.188 -0.017 RESID 6 (K): -2.949 0.438 0.358 0.373 1.518 -0.524 RESID 7 (T): -3.553 0.664 1.460 -2.088 1.038 0.167 RESID 8 (L): 1.589 -0.015 0.158 0.068 -0.136 0.448 RESID 9 (T): -1.915 0.163 -0.088 -0.880 0.343 -0.126 RESID 10 (G): -1.076 ----- 0.128 0.756 ----- 0.195 RESID 11 (K): -0.259 0.065 0.491 -0.520 -0.063 -0.382 RESID 12 (T): -2.017 -0.126 0.009 0.041 -0.235 0.344 RESID 13 (I): -1.186 0.135 0.321 -0.537 -0.168 0.294 RESID 14 (T): -3.574 0.616 0.152 -0.332 0.818 -0.098 RESID 15 (L): -2.423 0.084 -0.495 -0.666 1.849 0.467 RESID 16 (E): -2.176 0.198 -0.085 -0.586 0.180 -0.440 RESID 17 (V): -3.684 -0.011 -1.247 -0.661 1.671 0.161 RESID 18 (E): -0.837 0.184 0.936 -0.229 -2.339 0.471 RESID 19 (P): ----- -0.200 -2.296 0.388 0.030 ----- RESID 20 (S): -8.111 0.025 -0.217 -1.554 0.931 -0.995 RESID 21 (D): -1.057 0.113 0.701 -0.086 -0.798 -0.386 RESID 22 (T): -1.949 0.025 0.783 -0.713 0.556 -0.467 RESID 23 (I): -1.842 -0.072 1.462 -0.496 -2.041 -0.601 RESID 24 (E): 0.318 0.037 0.314 0.349 -1.185 1.147 RESID 25 (N): 3.319 -0.025 0.256 0.263 -0.149 0.153 RESID 26 (V): 1.233 -0.109 0.257 0.783 -0.487 0.201 RESID 27 (K): -0.559 0.418 1.470 -0.104 1.436 0.982 RESID 28 (A): 1.228 0.157 1.192 -0.225 -0.638 0.125 RESID 29 (K): 0.761 0.205 1.169 0.393 1.195 0.375 RESID 30 (I): 0.817 -0.067 0.996 0.699 -0.879 -0.041 RESID 31 (Q): 3.356 -0.279 0.524 0.994 -0.776 0.652 RESID 32 (D): 0.290 -0.086 -0.720 0.459 -0.190 0.062 RESID 33 (K): -3.557 0.152 -0.250 -0.549 0.787 -0.093 RESID 34 (E): -0.615 0.160 0.892 -0.803 0.772 0.884 RESID 35 (G): -0.908 ----- -0.201 0.246 ----- 0.402 RESID 36 (I): -0.758 0.060 -0.771 0.106 1.905 -1.353 RESID 37 (P): ----- -0.071 0.289 0.271 0.717 ----- RESID 38 (P): ----- -0.001 -0.120 0.573 1.251 ----- RESID 39 (D): -3.789 0.148 -0.668 -1.254 -0.696 -0.018 RESID 40 (Q): 0.878 0.254 -0.817 -0.419 1.381 -0.092 RESID 41 (Q): -1.114 -0.349 0.878 0.874 1.364 -0.157 RESID 42 (R): -0.231 -0.104 -0.195 -0.103 -1.374 0.340 RESID 43 (L): -0.793 ----- -0.379 -0.684 1.404 0.189 RESID 44 (I): 0.284 0.020 1.546 -0.848 -0.944 0.844 RESID 45 (F): -1.366 0.085 0.161 -0.462 1.434 0.367 RESID 46 (A): 2.098 0.071 0.116 -0.326 -0.086 0.218 RESID 47 (G): -1.018 ----- -0.455 -0.052 ----- -0.342 RESID 48 (K): 0.813 -0.013 -1.056 -0.275 0.129 -0.064 RESID 49 (Q): -0.457 0.208 -0.108 -0.593 -0.597 -0.026 RESID 50 (L): 1.627 -0.112 0.841 0.482 -1.376 -0.138 RESID 51 (E): 2.967 -0.081 -0.402 0.618 -1.092 0.276 RESID 52 (D): -6.265 0.011 -0.207 -0.995 0.102 -0.638 RESID 53 (G): 1.905 ----- -0.093 0.109 ----- 0.938 RESID 54 (R): -1.489 0.261 0.103 -1.506 1.376 -0.224 RESID 55 (T): -1.966 0.125 0.436 -0.224 0.121 -0.321 RESID 56 (L): -5.216 -0.027 2.255 0.677 -0.280 -0.230 RESID 57 (S): -1.675 0.239 1.317 -1.079 -0.137 0.554 RESID 58 (D): 1.231 -0.059 -0.207 0.494 -0.362 -0.126 RESID 59 (Y): -0.606 0.021 -0.742 0.353 1.305 -0.163 RESID 60 (N): -0.945 -0.034 -0.161 -0.001 -0.547 0.489 RESID 61 (I): -1.930 -0.263 -0.587 0.226 -0.456 -1.015 RESID 62 (Q): -0.862 -0.169 0.639 -0.071 -0.797 -0.359 RESID 63 (K): -2.643 0.067 -1.022 -0.187 0.197 -0.221 RESID 64 (E): -6.844 -0.821 0.191 0.174 -2.177 0.565 RESID 65 (S): 1.060 -0.296 -1.510 3.472 -1.183 -0.097 RESID 66 (T): -2.880 -0.176 -0.182 0.186 -0.842 0.126 RESID 67 (L): 1.285 -0.221 0.191 0.583 0.326 0.965 RESID 68 (H): -4.121 -0.020 -1.864 1.802 -0.635 0.286 RESID 69 (L): -6.214 0.863 0.323 -1.695 2.432 0.224 RESID 70 (V): -0.063 0.339 -1.103 -1.376 2.845 0.541 RESID 71 (L): -3.529 0.617 0.230 0.113 0.909 -0.478 RESID 72 (R): 0.684 0.058 -0.575 -0.430 0.693 0.561 DATA CS_STAT_INFO N RMS: 2.735 ppm Count: 68 Average Difference: 1.248 +/- 2.451 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 74 Average Difference: -0.083 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.823 ppm Count: 71 Average Difference: -0.046 +/- 0.828 ppm DATA CS_STAT_INFO CA RMS: 0.820 ppm Count: 71 Average Difference: 0.120 +/- 0.817 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 67 Average Difference: -0.194 +/- 1.105 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 68 Average Difference: -0.077 +/- 0.488 ppm ############################################################################ For conformer 130: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.494 1.726 RESID 2 (Q): HA 5.249 5.249 5.415 -0.166 RESID 2 (Q): C 175.920 175.920 174.837 1.083 RESID 2 (Q): CA 55.080 55.080 54.435 0.645 RESID 2 (Q): CB 30.760 30.760 30.848 -0.088 RESID 2 (Q): H 8.900 8.900 8.631 0.269 RESID 3 (I): N 115.340 115.340 118.002 -2.662 RESID 3 (I): HA 4.213 4.213 4.301 -0.088 RESID 3 (I): C 172.450 172.450 173.614 -1.164 RESID 3 (I): CA 59.570 59.570 59.402 0.168 RESID 3 (I): CB 42.210 42.210 41.413 0.797 RESID 3 (I): H 8.320 8.320 8.305 0.015 RESID 4 (F): N 118.110 118.110 120.110 -2.000 RESID 4 (F): HA 5.630 5.630 5.197 0.433 RESID 4 (F): C 175.320 175.320 175.357 -0.037 RESID 4 (F): CA 55.210 55.210 54.981 0.229 RESID 4 (F): CB 41.480 41.480 41.370 0.110 RESID 4 (F): H 8.610 8.610 7.784 0.826 RESID 5 (V): N 121.000 121.000 122.887 -1.887 RESID 5 (V): HA 4.725 4.725 4.563 0.162 RESID 5 (V): C 174.870 174.870 175.127 -0.257 RESID 5 (V): CA 60.620 60.620 61.162 -0.542 RESID 5 (V): CB 34.230 34.230 32.164 2.066 RESID 5 (V): H 9.300 9.300 8.591 0.709 RESID 6 (K): N 127.520 127.520 129.637 -2.117 RESID 6 (K): HA 5.367 5.367 4.861 0.506 RESID 6 (K): C 177.140 177.140 176.483 0.657 RESID 6 (K): CA 54.520 54.520 55.674 -1.154 RESID 6 (K): CB 35.050 35.050 34.767 0.284 RESID 6 (K): H 8.820 8.820 8.718 0.102 RESID 7 (T): N 115.400 115.400 116.981 -1.581 RESID 7 (T): HA 4.970 4.970 4.626 0.344 RESID 7 (T): C 176.910 176.910 175.858 1.052 RESID 7 (T): CA 60.470 60.470 60.524 -0.054 RESID 7 (T): CB 70.630 70.630 70.296 0.334 RESID 7 (T): H 8.730 8.730 9.031 -0.301 RESID 8 (L): N 121.330 121.330 122.589 -1.259 RESID 8 (L): HA 4.310 4.310 4.669 -0.359 RESID 8 (L): C 178.800 178.800 177.079 1.721 RESID 8 (L): CA 57.580 57.580 55.346 2.233 RESID 8 (L): CB 41.970 41.970 41.855 0.115 RESID 8 (L): H 9.100 9.100 9.049 0.051 RESID 9 (T): N 105.590 105.590 110.087 -4.497 RESID 9 (T): HA 4.428 4.428 4.368 0.060 RESID 9 (T): C 175.520 175.520 175.704 -0.184 RESID 9 (T): CA 61.400 61.400 61.877 -0.477 RESID 9 (T): CB 69.140 69.140 70.317 -1.177 RESID 9 (T): H 7.630 7.630 7.702 -0.072 RESID 10 (G): N 108.890 108.890 111.800 -2.910 RESID 10 (G): C 174.070 174.070 173.600 0.470 RESID 10 (G): CA 45.460 45.460 44.793 0.667 RESID 10 (G): H 7.810 7.810 7.950 -0.140 RESID 11 (K): N 121.600 121.600 122.333 -0.733 RESID 11 (K): HA 4.361 4.361 4.289 0.072 RESID 11 (K): C 175.940 175.940 175.504 0.436 RESID 11 (K): CA 56.280 56.280 56.597 -0.318 RESID 11 (K): CB 33.200 33.200 33.195 0.005 RESID 11 (K): H 7.280 7.280 7.778 -0.498 RESID 12 (T): N 120.440 120.440 121.279 -0.839 RESID 12 (T): HA 5.046 5.046 4.926 0.120 RESID 12 (T): C 174.320 174.320 174.564 -0.244 RESID 12 (T): CA 62.390 62.390 61.298 1.092 RESID 12 (T): CB 69.910 69.910 69.251 0.659 RESID 12 (T): H 8.650 8.650 8.309 0.341 RESID 13 (I): N 127.110 127.110 124.153 2.957 RESID 13 (I): HA 4.544 4.544 4.774 -0.230 RESID 13 (I): C 175.220 175.220 174.734 0.486 RESID 13 (I): CA 59.980 59.980 59.637 0.343 RESID 13 (I): CB 40.950 40.950 40.412 0.538 RESID 13 (I): H 9.450 9.450 8.862 0.588 RESID 14 (T): N 121.520 121.520 123.793 -2.273 RESID 14 (T): HA 4.964 4.964 4.772 0.192 RESID 14 (T): C 173.790 173.790 174.008 -0.218 RESID 14 (T): CA 61.940 61.940 62.444 -0.504 RESID 14 (T): CB 69.650 69.650 69.820 -0.170 RESID 14 (T): H 8.710 8.710 8.364 0.346 RESID 15 (L): N 124.800 124.800 128.781 -3.981 RESID 15 (L): HA 4.780 4.780 4.635 0.145 RESID 15 (L): C 174.670 174.670 175.351 -0.681 RESID 15 (L): CA 52.830 52.830 53.870 -1.040 RESID 15 (L): CB 47.070 47.070 44.630 2.440 RESID 15 (L): H 8.710 8.710 8.613 0.097 RESID 16 (E): N 122.160 122.160 124.471 -2.311 RESID 16 (E): HA 4.917 4.917 5.057 -0.140 RESID 16 (E): C 175.860 175.860 176.293 -0.433 RESID 16 (E): CA 54.820 54.820 55.648 -0.828 RESID 16 (E): CB 29.450 29.450 30.651 -1.201 RESID 16 (E): H 8.140 8.140 8.717 -0.577 RESID 17 (V): N 117.210 117.210 121.778 -4.568 RESID 17 (V): HA 4.714 4.714 4.766 -0.051 RESID 17 (V): C 174.160 174.160 174.714 -0.554 RESID 17 (V): CA 58.430 58.430 59.493 -1.063 RESID 17 (V): CB 36.400 36.400 34.737 1.663 RESID 17 (V): H 8.900 8.900 8.627 0.273 RESID 18 (E): N 118.990 118.990 121.165 -2.175 RESID 18 (E): HA 5.079 5.079 4.818 0.261 RESID 18 (E): C 176.160 176.160 175.654 0.506 RESID 18 (E): CA 52.720 52.720 53.044 -0.324 RESID 18 (E): CB 30.310 30.310 30.538 -0.228 RESID 18 (E): H 8.640 8.640 9.201 -0.561 RESID 19 (P): HA 4.141 4.141 4.104 0.037 RESID 19 (P): C 175.310 175.310 178.051 -2.741 RESID 19 (P): CA 65.470 65.470 66.256 -0.786 RESID 19 (P): CB 31.950 31.950 31.920 0.030 RESID 20 (S): N 103.400 103.400 107.904 -4.504 RESID 20 (S): HA 4.370 4.370 4.358 0.012 RESID 20 (S): C 174.660 174.660 174.341 0.319 RESID 20 (S): CA 57.400 57.400 59.100 -1.700 RESID 20 (S): CB 63.370 63.370 62.712 0.658 RESID 20 (S): H 7.040 7.040 8.127 -1.087 RESID 21 (D): N 123.480 123.480 124.222 -0.742 RESID 21 (D): HA 4.695 4.695 4.698 -0.003 RESID 21 (D): C 176.360 176.360 176.018 0.342 RESID 21 (D): CA 55.700 55.700 55.147 0.553 RESID 21 (D): CB 40.800 40.800 41.735 -0.935 RESID 21 (D): H 8.030 8.030 8.275 -0.245 RESID 22 (T): N 108.800 108.800 111.923 -3.123 RESID 22 (T): HA 4.920 4.920 4.496 0.424 RESID 22 (T): C 176.750 176.750 176.107 0.643 RESID 22 (T): CA 59.690 59.690 61.551 -1.861 RESID 22 (T): CB 71.200 71.200 70.397 0.803 RESID 22 (T): H 7.900 7.900 8.460 -0.560 RESID 23 (I): N 121.190 121.190 122.035 -0.845 RESID 23 (I): HA 3.657 3.657 3.732 -0.075 RESID 23 (I): C 179.040 179.040 177.872 1.168 RESID 23 (I): CA 62.260 62.260 62.378 -0.118 RESID 23 (I): CB 34.350 34.350 35.972 -1.622 RESID 23 (I): H 8.560 8.560 9.083 -0.523 RESID 24 (E): N 120.830 120.830 119.225 1.605 RESID 24 (E): HA 3.917 3.917 3.900 0.017 RESID 24 (E): C 178.640 178.640 178.530 0.110 RESID 24 (E): CA 60.220 60.220 59.718 0.502 RESID 24 (E): CB 28.280 28.280 29.473 -1.193 RESID 24 (E): H 9.760 9.760 8.083 1.677 RESID 25 (N): N 120.570 120.570 118.011 2.559 RESID 25 (N): HA 4.525 4.525 4.578 -0.053 RESID 25 (N): C 178.380 178.380 177.828 0.552 RESID 25 (N): CA 56.060 56.060 55.405 0.655 RESID 25 (N): CB 38.450 38.450 38.180 0.270 RESID 25 (N): H 7.920 7.920 7.622 0.298 RESID 26 (V): N 121.710 121.710 121.338 0.372 RESID 26 (V): HA 3.397 3.397 3.456 -0.059 RESID 26 (V): C 177.950 177.950 177.681 0.269 RESID 26 (V): CA 67.660 67.660 67.201 0.459 RESID 26 (V): CB 30.840 30.840 31.647 -0.807 RESID 26 (V): H 8.070 8.070 8.277 -0.207 RESID 27 (K): N 118.860 118.860 118.937 -0.077 RESID 27 (K): HA 4.580 4.580 4.290 0.290 RESID 27 (K): C 180.550 180.550 179.183 1.367 RESID 27 (K): CA 59.250 59.250 59.166 0.084 RESID 27 (K): CB 33.730 33.730 32.306 1.424 RESID 27 (K): H 8.560 8.560 7.876 0.684 RESID 28 (A): N 123.440 123.440 123.351 0.089 RESID 28 (A): HA 4.160 4.160 4.045 0.115 RESID 28 (A): C 180.300 180.300 179.058 1.242 RESID 28 (A): CA 55.370 55.370 55.324 0.046 RESID 28 (A): CB 17.710 17.710 18.347 -0.637 RESID 28 (A): H 8.060 8.060 8.480 -0.420 RESID 29 (K): N 119.940 119.940 119.673 0.267 RESID 29 (K): HA 4.207 4.207 4.013 0.194 RESID 29 (K): C 180.320 180.320 179.049 1.271 RESID 29 (K): CA 59.650 59.650 59.435 0.215 RESID 29 (K): CB 33.290 33.290 32.344 0.946 RESID 29 (K): H 7.850 7.850 7.723 0.127 RESID 30 (I): N 121.080 121.080 120.183 0.897 RESID 30 (I): HA 3.507 3.507 3.580 -0.073 RESID 30 (I): C 178.310 178.310 177.578 0.732 RESID 30 (I): CA 66.150 66.150 65.304 0.846 RESID 30 (I): CB 36.800 36.800 37.646 -0.846 RESID 30 (I): H 8.280 8.280 8.418 -0.138 RESID 31 (Q): N 123.490 123.490 119.346 4.144 RESID 31 (Q): HA 3.829 3.829 4.145 -0.316 RESID 31 (Q): C 178.890 178.890 178.585 0.305 RESID 31 (Q): CA 60.000 60.000 58.708 1.292 RESID 31 (Q): CB 27.720 27.720 28.590 -0.870 RESID 31 (Q): H 8.580 8.580 7.830 0.750 RESID 32 (D): N 119.360 119.360 121.705 -2.345 RESID 32 (D): HA 4.354 4.354 4.395 -0.041 RESID 32 (D): C 177.250 177.250 177.945 -0.695 RESID 32 (D): CA 57.190 57.190 56.982 0.208 RESID 32 (D): CB 40.580 40.580 40.637 -0.057 RESID 32 (D): H 8.010 8.010 8.290 -0.280 RESID 33 (K): N 115.130 115.130 117.130 -2.000 RESID 33 (K): HA 4.337 4.337 4.291 0.046 RESID 33 (K): C 177.870 177.870 177.500 0.370 RESID 33 (K): CA 58.050 58.050 58.349 -0.299 RESID 33 (K): CB 34.170 34.170 33.328 0.842 RESID 33 (K): H 7.430 7.430 7.516 -0.086 RESID 34 (E): N 113.870 113.870 114.153 -0.283 RESID 34 (E): HA 4.625 4.625 4.496 0.129 RESID 34 (E): C 177.840 177.840 177.002 0.838 RESID 34 (E): CA 55.170 55.170 56.084 -0.914 RESID 34 (E): CB 32.660 32.660 32.656 0.004 RESID 34 (E): H 8.740 8.740 7.934 0.806 RESID 35 (G): N 108.650 108.650 109.431 -0.781 RESID 35 (G): C 173.960 173.960 174.242 -0.282 RESID 35 (G): CA 46.080 46.080 45.879 0.201 RESID 35 (G): H 8.530 8.530 8.363 0.167 RESID 36 (I): N 119.880 119.880 121.942 -2.062 RESID 36 (I): HA 4.445 4.445 4.288 0.157 RESID 36 (I): C 173.590 173.590 174.235 -0.645 RESID 36 (I): CA 57.750 57.750 58.153 -0.403 RESID 36 (I): CB 40.580 40.580 38.443 2.137 RESID 36 (I): H 6.150 6.150 7.778 -1.628 RESID 37 (P): HA 4.634 4.634 4.963 -0.329 RESID 37 (P): C 176.940 176.940 176.234 0.706 RESID 37 (P): CA 61.660 61.660 61.072 0.588 RESID 37 (P): CB 31.850 31.850 31.319 0.531 RESID 38 (P): HA 4.117 4.117 4.166 -0.049 RESID 38 (P): C 178.320 178.320 178.232 0.088 RESID 38 (P): CA 66.260 66.260 65.390 0.870 RESID 38 (P): CB 32.890 32.890 31.741 1.149 RESID 39 (D): N 113.380 113.380 118.188 -4.808 RESID 39 (D): HA 4.430 4.430 4.330 0.100 RESID 39 (D): C 177.090 177.090 177.588 -0.498 RESID 39 (D): CA 55.640 55.640 57.002 -1.362 RESID 39 (D): CB 39.540 39.540 40.410 -0.870 RESID 39 (D): H 8.550 8.550 8.757 -0.207 RESID 40 (Q): N 116.780 116.780 116.919 -0.139 RESID 40 (Q): HA 4.464 4.464 4.493 -0.029 RESID 40 (Q): C 175.380 175.380 175.919 -0.539 RESID 40 (Q): CA 55.640 55.640 56.287 -0.647 RESID 40 (Q): CB 30.140 30.140 29.360 0.780 RESID 40 (Q): H 7.820 7.820 7.998 -0.178 RESID 41 (Q): N 117.720 117.720 118.820 -1.100 RESID 41 (Q): HA 4.244 4.244 4.849 -0.605 RESID 41 (Q): C 176.300 176.300 174.334 1.966 RESID 41 (Q): CA 56.470 56.470 54.758 1.712 RESID 41 (Q): CB 31.650 31.650 31.057 0.593 RESID 41 (Q): H 7.480 7.480 7.387 0.093 RESID 42 (R): N 122.680 122.680 126.595 -3.915 RESID 42 (R): HA 4.500 4.500 4.600 -0.100 RESID 42 (R): C 174.050 174.050 173.931 0.119 RESID 42 (R): CA 55.050 55.050 55.136 -0.086 RESID 42 (R): CB 31.750 31.750 32.092 -0.342 RESID 42 (R): H 8.530 8.530 8.796 -0.266 RESID 43 (L): N 124.040 124.040 128.891 -4.851 RESID 43 (L): C 175.290 175.290 175.240 0.050 RESID 43 (L): CA 52.980 52.980 53.697 -0.717 RESID 43 (L): CB 45.790 45.790 43.762 2.028 RESID 43 (L): H 8.820 8.820 8.811 0.009 RESID 44 (I): N 121.920 121.920 123.199 -1.279 RESID 44 (I): HA 4.992 4.992 4.853 0.139 RESID 44 (I): C 176.060 176.060 174.661 1.399 RESID 44 (I): CA 58.980 58.980 58.741 0.239 RESID 44 (I): CB 41.420 41.420 40.534 0.886 RESID 44 (I): H 9.030 9.030 8.424 0.606 RESID 45 (F): N 125.390 125.390 127.915 -2.525 RESID 45 (F): HA 5.045 5.045 4.914 0.131 RESID 45 (F): C 174.470 174.470 174.237 0.233 RESID 45 (F): CA 57.020 57.020 56.378 0.642 RESID 45 (F): CB 43.760 43.760 41.643 2.117 RESID 45 (F): H 8.830 8.830 8.764 0.066 RESID 46 (A): N 132.200 132.200 130.482 1.718 RESID 46 (A): HA 3.690 3.690 3.784 -0.094 RESID 46 (A): C 177.290 177.290 177.348 -0.058 RESID 46 (A): CA 52.540 52.540 52.657 -0.117 RESID 46 (A): CB 16.570 16.570 16.696 -0.126 RESID 46 (A): H 8.810 8.810 8.655 0.155 RESID 47 (G): N 102.340 102.340 104.524 -2.184 RESID 47 (G): C 173.810 173.810 174.122 -0.312 RESID 47 (G): CA 45.350 45.350 45.318 0.032 RESID 47 (G): H 8.130 8.130 8.458 -0.328 RESID 48 (K): N 121.570 121.570 119.735 1.835 RESID 48 (K): HA 4.622 4.622 4.653 -0.031 RESID 48 (K): C 174.700 174.700 174.977 -0.277 RESID 48 (K): CA 54.550 54.550 54.666 -0.116 RESID 48 (K): CB 34.530 34.530 35.329 -0.799 RESID 48 (K): H 7.980 7.980 7.977 0.003 RESID 49 (Q): N 122.410 122.410 122.791 -0.381 RESID 49 (Q): HA 4.560 4.560 4.745 -0.185 RESID 49 (Q): C 175.670 175.670 176.017 -0.347 RESID 49 (Q): CA 55.740 55.740 55.678 0.062 RESID 49 (Q): CB 29.000 29.000 29.608 -0.608 RESID 49 (Q): H 8.600 8.600 8.543 0.057 RESID 50 (L): N 125.520 125.520 128.081 -2.561 RESID 50 (L): HA 4.090 4.090 4.180 -0.090 RESID 50 (L): C 176.660 176.660 176.862 -0.202 RESID 50 (L): CA 54.240 54.240 54.491 -0.251 RESID 50 (L): CB 41.570 41.570 42.040 -0.470 RESID 50 (L): H 8.530 8.530 8.595 -0.065 RESID 51 (E): N 122.940 122.940 125.110 -2.170 RESID 51 (E): HA 4.488 4.488 4.484 0.004 RESID 51 (E): C 175.870 175.870 176.648 -0.778 RESID 51 (E): CA 55.960 55.960 55.630 0.330 RESID 51 (E): CB 31.570 31.570 32.092 -0.521 RESID 51 (E): H 8.400 8.400 9.117 -0.717 RESID 52 (D): N 120.030 120.030 125.575 -5.545 RESID 52 (D): HA 4.359 4.359 4.550 -0.191 RESID 52 (D): C 177.330 177.330 177.832 -0.502 RESID 52 (D): CA 56.960 56.960 57.003 -0.043 RESID 52 (D): CB 40.850 40.850 40.703 0.147 RESID 52 (D): H 8.160 8.160 8.774 -0.614 RESID 53 (G): N 106.660 106.660 104.916 1.744 RESID 53 (G): C 174.870 174.870 174.277 0.593 RESID 53 (G): CA 45.170 45.170 44.842 0.328 RESID 53 (G): H 9.390 9.390 8.424 0.966 RESID 54 (R): N 119.050 119.050 119.352 -0.302 RESID 54 (R): HA 4.695 4.695 4.513 0.182 RESID 54 (R): C 175.350 175.350 175.549 -0.199 RESID 54 (R): CA 54.390 54.390 54.655 -0.265 RESID 54 (R): CB 32.650 32.650 32.609 0.041 RESID 54 (R): H 7.460 7.460 7.268 0.192 RESID 55 (T): N 108.400 108.400 112.712 -4.312 RESID 55 (T): HA 5.240 5.240 4.758 0.482 RESID 55 (T): C 176.560 176.560 176.343 0.217 RESID 55 (T): CA 59.690 59.690 61.215 -1.526 RESID 55 (T): CB 72.260 72.260 70.848 1.412 RESID 55 (T): H 8.730 8.730 8.824 -0.094 RESID 56 (L): N 117.920 117.920 124.770 -6.850 RESID 56 (L): HA 4.060 4.060 3.900 0.160 RESID 56 (L): C 180.810 180.810 178.552 2.258 RESID 56 (L): CA 58.710 58.710 58.874 -0.164 RESID 56 (L): CB 40.370 40.370 41.194 -0.824 RESID 56 (L): H 8.140 8.140 8.522 -0.382 RESID 57 (S): N 113.330 113.330 114.217 -0.887 RESID 57 (S): HA 4.370 4.370 4.336 0.034 RESID 57 (S): C 178.310 178.310 176.682 1.628 RESID 57 (S): CA 61.080 61.080 61.462 -0.382 RESID 57 (S): CB 62.530 62.530 62.913 -0.383 RESID 57 (S): H 8.470 8.470 7.873 0.597 RESID 58 (D): N 124.190 124.190 122.676 1.514 RESID 58 (D): HA 4.296 4.296 4.346 -0.050 RESID 58 (D): C 177.400 177.400 176.536 0.864 RESID 58 (D): CA 57.180 57.180 56.632 0.548 RESID 58 (D): CB 40.100 40.100 40.277 -0.177 RESID 58 (D): H 7.930 7.930 7.894 0.036 RESID 59 (Y): N 115.510 115.510 114.518 0.992 RESID 59 (Y): HA 4.670 4.670 4.706 -0.036 RESID 59 (Y): C 174.700 174.700 175.001 -0.301 RESID 59 (Y): CA 58.250 58.250 56.465 1.785 RESID 59 (Y): CB 40.070 40.070 38.401 1.669 RESID 59 (Y): H 7.250 7.250 7.323 -0.073 RESID 60 (N): N 115.900 115.900 118.210 -2.310 RESID 60 (N): HA 4.355 4.355 4.359 -0.004 RESID 60 (N): C 174.340 174.340 174.331 0.009 RESID 60 (N): CA 54.120 54.120 54.147 -0.027 RESID 60 (N): CB 37.410 37.410 37.552 -0.142 RESID 60 (N): H 8.150 8.150 8.058 0.092 RESID 61 (I): N 118.600 118.600 120.208 -1.608 RESID 61 (I): HA 3.393 3.393 3.926 -0.533 RESID 61 (I): C 174.610 174.610 174.621 -0.011 RESID 61 (I): CA 62.420 62.420 60.977 1.443 RESID 61 (I): CB 36.740 36.740 36.795 -0.055 RESID 61 (I): H 7.250 7.250 8.085 -0.835 RESID 62 (Q): N 124.740 124.740 125.533 -0.793 RESID 62 (Q): HA 4.506 4.506 4.573 -0.067 RESID 62 (Q): C 175.970 175.970 175.825 0.145 RESID 62 (Q): CA 53.660 53.660 53.559 0.101 RESID 62 (Q): CB 31.650 31.650 30.894 0.756 RESID 62 (Q): H 7.610 7.610 7.822 -0.212 RESID 63 (K): N 120.300 120.300 124.087 -3.787 RESID 63 (K): HA 4.001 4.001 3.915 0.086 RESID 63 (K): C 175.810 175.810 176.405 -0.595 RESID 63 (K): CA 57.790 57.790 58.111 -0.321 RESID 63 (K): CB 32.650 32.650 31.431 1.219 RESID 63 (K): H 8.490 8.490 8.697 -0.207 RESID 64 (E): N 113.950 113.950 119.797 -5.847 RESID 64 (E): HA 3.465 3.465 3.719 -0.254 RESID 64 (E): C 175.250 175.250 175.231 0.019 RESID 64 (E): CA 57.890 57.890 57.414 0.476 RESID 64 (E): CB 25.900 25.900 28.264 -2.364 RESID 64 (E): H 9.280 9.280 8.879 0.401 RESID 65 (S): N 114.730 114.730 116.670 -1.940 RESID 65 (S): HA 4.640 4.640 4.474 0.166 RESID 65 (S): C 172.160 172.160 174.191 -2.031 RESID 65 (S): CA 60.890 60.890 59.737 1.153 RESID 65 (S): CB 64.910 64.910 63.429 1.481 RESID 65 (S): H 7.670 7.670 7.801 -0.131 RESID 66 (T): N 117.110 117.110 122.599 -5.489 RESID 66 (T): HA 5.270 5.270 4.963 0.307 RESID 66 (T): C 173.950 173.950 174.208 -0.258 RESID 66 (T): CA 62.340 62.340 62.683 -0.343 RESID 66 (T): CB 70.080 70.080 69.666 0.414 RESID 66 (T): H 8.730 8.730 8.646 0.084 RESID 67 (L): N 127.110 127.110 126.404 0.706 RESID 67 (L): HA 5.060 5.060 5.144 -0.084 RESID 67 (L): C 175.770 175.770 175.208 0.562 RESID 67 (L): CA 53.900 53.900 53.180 0.720 RESID 67 (L): CB 44.260 44.260 45.340 -1.080 RESID 67 (L): H 9.410 9.410 8.880 0.530 RESID 68 (H): N 118.380 118.380 120.963 -2.583 RESID 68 (H): HA 5.240 5.240 5.303 -0.063 RESID 68 (H): C 173.150 173.150 173.986 -0.836 RESID 68 (H): CA 55.000 55.000 53.575 1.425 RESID 68 (H): CB 30.530 30.530 33.137 -2.607 RESID 68 (H): H 9.230 9.230 8.584 0.646 RESID 69 (L): N 124.460 124.460 129.801 -5.341 RESID 69 (L): HA 5.190 5.190 4.841 0.349 RESID 69 (L): C 175.270 175.270 174.360 0.910 RESID 69 (L): CA 53.890 53.890 54.008 -0.118 RESID 69 (L): CB 44.380 44.380 43.587 0.792 RESID 69 (L): H 8.340 8.340 8.239 0.101 RESID 70 (V): N 126.940 126.940 123.242 3.698 RESID 70 (V): HA 4.350 4.350 4.463 -0.113 RESID 70 (V): C 174.000 174.000 174.086 -0.086 RESID 70 (V): CA 60.800 60.800 59.732 1.068 RESID 70 (V): CB 34.910 34.910 35.827 -0.917 RESID 70 (V): H 9.200 9.200 8.695 0.505 RESID 71 (L): N 123.130 123.130 123.492 -0.362 RESID 71 (L): HA 5.060 5.060 4.716 0.344 RESID 71 (L): C 177.830 177.830 176.049 1.781 RESID 71 (L): CA 53.940 53.940 54.577 -0.637 RESID 71 (L): CB 42.850 42.850 42.577 0.273 RESID 71 (L): H 8.120 8.120 8.412 -0.292 RESID 72 (R): N 123.490 123.490 123.535 -0.045 RESID 72 (R): HA 4.301 4.301 4.668 -0.367 RESID 72 (R): C 175.350 175.350 174.850 0.500 RESID 72 (R): CA 55.610 55.610 55.261 0.349 RESID 72 (R): CB 31.350 31.350 33.602 -2.252 RESID 72 (R): H 8.580 8.580 8.736 -0.156 N HA C CA CB H RESID 3 (I): -2.662 -0.088 -1.164 0.168 0.797 0.015 RESID 4 (F): -2.000 0.433 -0.037 0.229 0.110 0.826 RESID 5 (V): -1.887 0.162 -0.257 -0.542 2.066 0.709 RESID 6 (K): -2.117 0.506 0.657 -1.154 0.284 0.102 RESID 7 (T): -1.581 0.344 1.052 -0.054 0.334 -0.301 RESID 8 (L): -1.259 -0.359 1.721 2.233 0.115 0.051 RESID 9 (T): -4.497 0.060 -0.184 -0.477 -1.177 -0.072 RESID 10 (G): -2.910 ----- 0.470 0.667 ----- -0.140 RESID 11 (K): -0.733 0.072 0.436 -0.318 0.005 -0.498 RESID 12 (T): -0.839 0.120 -0.244 1.092 0.659 0.341 RESID 13 (I): 2.957 -0.230 0.486 0.343 0.538 0.588 RESID 14 (T): -2.273 0.192 -0.218 -0.504 -0.170 0.346 RESID 15 (L): -3.981 0.145 -0.681 -1.040 2.440 0.097 RESID 16 (E): -2.311 -0.140 -0.433 -0.828 -1.201 -0.577 RESID 17 (V): -4.568 -0.051 -0.554 -1.063 1.663 0.273 RESID 18 (E): -2.175 0.261 0.506 -0.324 -0.228 -0.561 RESID 19 (P): ----- 0.037 -2.741 -0.786 0.030 ----- RESID 20 (S): -4.504 0.012 0.319 -1.700 0.658 -1.087 RESID 21 (D): -0.742 -0.003 0.342 0.553 -0.935 -0.245 RESID 22 (T): -3.123 0.424 0.643 -1.861 0.803 -0.560 RESID 23 (I): -0.845 -0.075 1.168 -0.118 -1.622 -0.523 RESID 24 (E): 1.605 0.017 0.110 0.502 -1.193 1.677 RESID 25 (N): 2.559 -0.053 0.552 0.655 0.270 0.298 RESID 26 (V): 0.372 -0.059 0.269 0.459 -0.807 -0.207 RESID 27 (K): -0.077 0.290 1.367 0.084 1.424 0.684 RESID 28 (A): 0.089 0.115 1.242 0.046 -0.637 -0.420 RESID 29 (K): 0.267 0.194 1.271 0.215 0.946 0.127 RESID 30 (I): 0.897 -0.073 0.732 0.846 -0.846 -0.138 RESID 31 (Q): 4.144 -0.316 0.305 1.292 -0.870 0.750 RESID 32 (D): -2.345 -0.041 -0.695 0.208 -0.057 -0.280 RESID 33 (K): -2.000 0.046 0.370 -0.299 0.842 -0.086 RESID 34 (E): -0.283 0.129 0.838 -0.914 0.004 0.806 RESID 35 (G): -0.781 ----- -0.282 0.201 ----- 0.167 RESID 36 (I): -2.062 0.157 -0.645 -0.403 2.137 -1.628 RESID 37 (P): ----- -0.329 0.706 0.588 0.531 ----- RESID 38 (P): ----- -0.049 0.088 0.870 1.149 ----- RESID 39 (D): -4.808 0.100 -0.498 -1.362 -0.870 -0.207 RESID 40 (Q): -0.139 -0.029 -0.539 -0.647 0.780 -0.178 RESID 41 (Q): -1.100 -0.605 1.966 1.712 0.593 0.093 RESID 42 (R): -3.915 -0.100 0.119 -0.086 -0.342 -0.266 RESID 43 (L): -4.851 ----- 0.050 -0.717 2.028 0.009 RESID 44 (I): -1.279 0.139 1.399 0.239 0.886 0.606 RESID 45 (F): -2.525 0.131 0.233 0.642 2.117 0.066 RESID 46 (A): 1.718 -0.094 -0.058 -0.117 -0.126 0.155 RESID 47 (G): -2.184 ----- -0.312 0.032 ----- -0.328 RESID 48 (K): 1.835 -0.031 -0.277 -0.116 -0.799 0.003 RESID 49 (Q): -0.381 -0.185 -0.347 0.062 -0.608 0.057 RESID 50 (L): -2.561 -0.090 -0.202 -0.251 -0.470 -0.065 RESID 51 (E): -2.170 0.004 -0.778 0.330 -0.521 -0.717 RESID 52 (D): -5.545 -0.191 -0.502 -0.043 0.147 -0.614 RESID 53 (G): 1.744 ----- 0.593 0.328 ----- 0.966 RESID 54 (R): -0.302 0.182 -0.199 -0.265 0.041 0.192 RESID 55 (T): -4.312 0.482 0.217 -1.526 1.412 -0.094 RESID 56 (L): -6.850 0.160 2.258 -0.164 -0.824 -0.382 RESID 57 (S): -0.887 0.034 1.628 -0.382 -0.383 0.597 RESID 58 (D): 1.514 -0.050 0.864 0.548 -0.177 0.036 RESID 59 (Y): 0.992 -0.036 -0.301 1.785 1.669 -0.073 RESID 60 (N): -2.310 -0.004 0.009 -0.027 -0.142 0.092 RESID 61 (I): -1.608 -0.533 -0.011 1.443 -0.055 -0.835 RESID 62 (Q): -0.793 -0.067 0.145 0.101 0.756 -0.212 RESID 63 (K): -3.787 0.086 -0.595 -0.321 1.219 -0.207 RESID 64 (E): -5.847 -0.254 0.019 0.476 -2.364 0.401 RESID 65 (S): -1.940 0.166 -2.031 1.153 1.481 -0.131 RESID 66 (T): -5.489 0.307 -0.258 -0.343 0.414 0.084 RESID 67 (L): 0.706 -0.084 0.562 0.720 -1.080 0.530 RESID 68 (H): -2.583 -0.063 -0.836 1.425 -2.607 0.646 RESID 69 (L): -5.341 0.349 0.910 -0.118 0.792 0.101 RESID 70 (V): 3.698 -0.113 -0.086 1.068 -0.917 0.505 RESID 71 (L): -0.362 0.344 1.781 -0.637 0.273 -0.292 RESID 72 (R): -0.045 -0.367 0.500 0.349 -2.252 -0.156 DATA CS_STAT_INFO N RMS: 2.785 ppm Count: 68 Average Difference: 1.465 +/- 2.386 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 74 Average Difference: -0.053 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.868 ppm Count: 71 Average Difference: -0.197 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 0.805 ppm Count: 71 Average Difference: -0.068 +/- 0.808 ppm DATA CS_STAT_INFO CB RMS: 1.085 ppm Count: 67 Average Difference: -0.120 +/- 1.087 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 68 Average Difference: -0.017 +/- 0.510 ppm ############################################################################ For conformer 131: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 125.470 -2.250 RESID 2 (Q): HA 5.249 5.249 4.788 0.461 RESID 2 (Q): C 175.920 175.920 175.211 0.709 RESID 2 (Q): CA 55.080 55.080 55.551 -0.471 RESID 2 (Q): CB 30.760 30.760 29.634 1.127 RESID 2 (Q): H 8.900 8.900 8.569 0.331 RESID 3 (I): N 115.340 115.340 116.540 -1.200 RESID 3 (I): HA 4.213 4.213 4.787 -0.574 RESID 3 (I): C 172.450 172.450 173.760 -1.310 RESID 3 (I): CA 59.570 59.570 59.025 0.545 RESID 3 (I): CB 42.210 42.210 41.200 1.010 RESID 3 (I): H 8.320 8.320 8.007 0.313 RESID 4 (F): N 118.110 118.110 122.856 -4.746 RESID 4 (F): HA 5.630 5.630 5.480 0.150 RESID 4 (F): C 175.320 175.320 174.877 0.443 RESID 4 (F): CA 55.210 55.210 55.312 -0.102 RESID 4 (F): CB 41.480 41.480 42.202 -0.722 RESID 4 (F): H 8.610 8.610 8.744 -0.134 RESID 5 (V): N 121.000 121.000 122.710 -1.710 RESID 5 (V): HA 4.725 4.725 5.159 -0.434 RESID 5 (V): C 174.870 174.870 174.645 0.225 RESID 5 (V): CA 60.620 60.620 60.609 0.011 RESID 5 (V): CB 34.230 34.230 33.923 0.307 RESID 5 (V): H 9.300 9.300 8.967 0.333 RESID 6 (K): N 127.520 127.520 129.729 -2.209 RESID 6 (K): HA 5.367 5.367 5.172 0.195 RESID 6 (K): C 177.140 177.140 176.087 1.053 RESID 6 (K): CA 54.520 54.520 53.679 0.841 RESID 6 (K): CB 35.050 35.050 34.266 0.784 RESID 6 (K): H 8.820 8.820 8.570 0.250 RESID 7 (T): N 115.400 115.400 117.536 -2.136 RESID 7 (T): HA 4.970 4.970 4.411 0.559 RESID 7 (T): C 176.910 176.910 176.131 0.779 RESID 7 (T): CA 60.470 60.470 60.823 -0.353 RESID 7 (T): CB 70.630 70.630 70.051 0.579 RESID 7 (T): H 8.730 8.730 8.729 0.001 RESID 8 (L): N 121.330 121.330 120.435 0.895 RESID 8 (L): HA 4.310 4.310 4.222 0.088 RESID 8 (L): C 178.800 178.800 178.221 0.579 RESID 8 (L): CA 57.580 57.580 57.427 0.153 RESID 8 (L): CB 41.970 41.970 40.771 1.199 RESID 8 (L): H 9.100 9.100 8.967 0.133 RESID 9 (T): N 105.590 105.590 106.086 -0.496 RESID 9 (T): HA 4.428 4.428 4.323 0.105 RESID 9 (T): C 175.520 175.520 175.724 -0.204 RESID 9 (T): CA 61.400 61.400 61.840 -0.440 RESID 9 (T): CB 69.140 69.140 69.194 -0.054 RESID 9 (T): H 7.630 7.630 7.559 0.071 RESID 10 (G): N 108.890 108.890 111.201 -2.311 RESID 10 (G): C 174.070 174.070 174.612 -0.542 RESID 10 (G): CA 45.460 45.460 45.162 0.298 RESID 10 (G): H 7.810 7.810 7.669 0.141 RESID 11 (K): N 121.600 121.600 122.847 -1.247 RESID 11 (K): HA 4.361 4.361 4.104 0.257 RESID 11 (K): C 175.940 175.940 175.947 -0.007 RESID 11 (K): CA 56.280 56.280 57.179 -0.899 RESID 11 (K): CB 33.200 33.200 32.852 0.348 RESID 11 (K): H 7.280 7.280 7.671 -0.391 RESID 12 (T): N 120.440 120.440 117.107 3.333 RESID 12 (T): HA 5.046 5.046 5.070 -0.024 RESID 12 (T): C 174.320 174.320 174.716 -0.396 RESID 12 (T): CA 62.390 62.390 61.371 1.019 RESID 12 (T): CB 69.910 69.910 70.192 -0.282 RESID 12 (T): H 8.650 8.650 8.381 0.269 RESID 13 (I): N 127.110 127.110 127.574 -0.464 RESID 13 (I): HA 4.544 4.544 4.197 0.347 RESID 13 (I): C 175.220 175.220 175.359 -0.139 RESID 13 (I): CA 59.980 59.980 61.832 -1.852 RESID 13 (I): CB 40.950 40.950 39.016 1.934 RESID 13 (I): H 9.450 9.450 9.027 0.423 RESID 14 (T): N 121.520 121.520 123.359 -1.839 RESID 14 (T): HA 4.964 4.964 4.637 0.327 RESID 14 (T): C 173.790 173.790 173.439 0.351 RESID 14 (T): CA 61.940 61.940 62.588 -0.648 RESID 14 (T): CB 69.650 69.650 69.231 0.419 RESID 14 (T): H 8.710 8.710 8.650 0.060 RESID 15 (L): N 124.800 124.800 127.502 -2.702 RESID 15 (L): HA 4.780 4.780 4.664 0.116 RESID 15 (L): C 174.670 174.670 175.470 -0.800 RESID 15 (L): CA 52.830 52.830 53.520 -0.690 RESID 15 (L): CB 47.070 47.070 43.669 3.401 RESID 15 (L): H 8.710 8.710 8.179 0.531 RESID 16 (E): N 122.160 122.160 123.677 -1.517 RESID 16 (E): HA 4.917 4.917 4.449 0.468 RESID 16 (E): C 175.860 175.860 176.040 -0.180 RESID 16 (E): CA 54.820 54.820 55.290 -0.470 RESID 16 (E): CB 29.450 29.450 29.803 -0.353 RESID 16 (E): H 8.140 8.140 8.549 -0.409 RESID 17 (V): N 117.210 117.210 120.844 -3.634 RESID 17 (V): HA 4.714 4.714 4.735 -0.021 RESID 17 (V): C 174.160 174.160 174.055 0.105 RESID 17 (V): CA 58.430 58.430 59.536 -1.106 RESID 17 (V): CB 36.400 36.400 35.111 1.289 RESID 17 (V): H 8.900 8.900 8.572 0.328 RESID 18 (E): N 118.990 118.990 119.285 -0.295 RESID 18 (E): HA 5.079 5.079 4.842 0.237 RESID 18 (E): C 176.160 176.160 174.964 1.196 RESID 18 (E): CA 52.720 52.720 52.565 0.155 RESID 18 (E): CB 30.310 30.310 32.744 -2.434 RESID 18 (E): H 8.640 8.640 8.225 0.415 RESID 19 (P): HA 4.141 4.141 4.129 0.012 RESID 19 (P): C 175.310 175.310 177.906 -2.596 RESID 19 (P): CA 65.470 65.470 65.890 -0.420 RESID 19 (P): CB 31.950 31.950 32.047 -0.097 RESID 20 (S): N 103.400 103.400 110.152 -6.752 RESID 20 (S): HA 4.370 4.370 4.147 0.223 RESID 20 (S): C 174.660 174.660 174.518 0.142 RESID 20 (S): CA 57.400 57.400 60.077 -2.677 RESID 20 (S): CB 63.370 63.370 62.956 0.414 RESID 20 (S): H 7.040 7.040 8.229 -1.189 RESID 21 (D): N 123.480 123.480 122.244 1.236 RESID 21 (D): HA 4.695 4.695 4.677 0.018 RESID 21 (D): C 176.360 176.360 176.188 0.172 RESID 21 (D): CA 55.700 55.700 55.141 0.559 RESID 21 (D): CB 40.800 40.800 41.455 -0.655 RESID 21 (D): H 8.030 8.030 7.685 0.345 RESID 22 (T): N 108.800 108.800 114.700 -5.900 RESID 22 (T): HA 4.920 4.920 4.257 0.663 RESID 22 (T): C 176.750 176.750 175.600 1.150 RESID 22 (T): CA 59.690 59.690 63.093 -3.403 RESID 22 (T): CB 71.200 71.200 70.087 1.113 RESID 22 (T): H 7.900 7.900 8.364 -0.464 RESID 23 (I): N 121.190 121.190 124.630 -3.440 RESID 23 (I): HA 3.657 3.657 3.880 -0.223 RESID 23 (I): C 179.040 179.040 177.535 1.505 RESID 23 (I): CA 62.260 62.260 62.461 -0.201 RESID 23 (I): CB 34.350 34.350 36.797 -2.447 RESID 23 (I): H 8.560 8.560 8.561 -0.001 RESID 24 (E): N 120.830 120.830 120.800 0.030 RESID 24 (E): HA 3.917 3.917 3.873 0.044 RESID 24 (E): C 178.640 178.640 178.484 0.156 RESID 24 (E): CA 60.220 60.220 59.920 0.300 RESID 24 (E): CB 28.280 28.280 29.530 -1.250 RESID 24 (E): H 9.760 9.760 8.461 1.299 RESID 25 (N): N 120.570 120.570 117.255 3.315 RESID 25 (N): HA 4.525 4.525 4.598 -0.072 RESID 25 (N): C 178.380 178.380 177.578 0.802 RESID 25 (N): CA 56.060 56.060 55.440 0.620 RESID 25 (N): CB 38.450 38.450 38.791 -0.341 RESID 25 (N): H 7.920 7.920 7.524 0.396 RESID 26 (V): N 121.710 121.710 120.788 0.922 RESID 26 (V): HA 3.397 3.397 3.750 -0.353 RESID 26 (V): C 177.950 177.950 176.806 1.144 RESID 26 (V): CA 67.660 67.660 65.019 2.641 RESID 26 (V): CB 30.840 30.840 31.687 -0.847 RESID 26 (V): H 8.070 8.070 8.065 0.005 RESID 27 (K): N 118.860 118.860 120.554 -1.694 RESID 27 (K): HA 4.580 4.580 4.325 0.255 RESID 27 (K): C 180.550 180.550 178.998 1.552 RESID 27 (K): CA 59.250 59.250 59.456 -0.206 RESID 27 (K): CB 33.730 33.730 32.282 1.448 RESID 27 (K): H 8.560 8.560 8.179 0.381 RESID 28 (A): N 123.440 123.440 123.094 0.346 RESID 28 (A): HA 4.160 4.160 3.940 0.220 RESID 28 (A): C 180.300 180.300 179.136 1.164 RESID 28 (A): CA 55.370 55.370 55.368 0.002 RESID 28 (A): CB 17.710 17.710 18.139 -0.429 RESID 28 (A): H 8.060 8.060 7.754 0.306 RESID 29 (K): N 119.940 119.940 119.481 0.459 RESID 29 (K): HA 4.207 4.207 3.963 0.244 RESID 29 (K): C 180.320 180.320 179.054 1.266 RESID 29 (K): CA 59.650 59.650 59.582 0.068 RESID 29 (K): CB 33.290 33.290 32.307 0.983 RESID 29 (K): H 7.850 7.850 7.655 0.195 RESID 30 (I): N 121.080 121.080 119.379 1.701 RESID 30 (I): HA 3.507 3.507 3.601 -0.094 RESID 30 (I): C 178.310 178.310 177.841 0.469 RESID 30 (I): CA 66.150 66.150 65.203 0.948 RESID 30 (I): CB 36.800 36.800 37.120 -0.320 RESID 30 (I): H 8.280 8.280 8.170 0.110 RESID 31 (Q): N 123.490 123.490 119.871 3.619 RESID 31 (Q): HA 3.829 3.829 4.039 -0.210 RESID 31 (Q): C 178.890 178.890 178.297 0.593 RESID 31 (Q): CA 60.000 60.000 59.287 0.713 RESID 31 (Q): CB 27.720 27.720 28.384 -0.664 RESID 31 (Q): H 8.580 8.580 7.825 0.755 RESID 32 (D): N 119.360 119.360 119.291 0.069 RESID 32 (D): HA 4.354 4.354 4.452 -0.098 RESID 32 (D): C 177.250 177.250 177.986 -0.736 RESID 32 (D): CA 57.190 57.190 56.660 0.530 RESID 32 (D): CB 40.580 40.580 41.028 -0.448 RESID 32 (D): H 8.010 8.010 8.310 -0.300 RESID 33 (K): N 115.130 115.130 118.892 -3.762 RESID 33 (K): HA 4.337 4.337 4.240 0.097 RESID 33 (K): C 177.870 177.870 178.644 -0.774 RESID 33 (K): CA 58.050 58.050 58.384 -0.334 RESID 33 (K): CB 34.170 34.170 33.541 0.629 RESID 33 (K): H 7.430 7.430 7.686 -0.256 RESID 34 (E): N 113.870 113.870 116.525 -2.655 RESID 34 (E): HA 4.625 4.625 4.349 0.276 RESID 34 (E): C 177.840 177.840 177.638 0.202 RESID 34 (E): CA 55.170 55.170 56.364 -1.194 RESID 34 (E): CB 32.660 32.660 30.341 2.319 RESID 34 (E): H 8.740 8.740 8.123 0.617 RESID 35 (G): N 108.650 108.650 108.266 0.384 RESID 35 (G): C 173.960 173.960 174.440 -0.480 RESID 35 (G): CA 46.080 46.080 45.601 0.479 RESID 35 (G): H 8.530 8.530 7.864 0.666 RESID 36 (I): N 119.880 119.880 122.043 -2.163 RESID 36 (I): HA 4.445 4.445 4.269 0.176 RESID 36 (I): C 173.590 173.590 174.037 -0.447 RESID 36 (I): CA 57.750 57.750 58.355 -0.605 RESID 36 (I): CB 40.580 40.580 38.109 2.471 RESID 36 (I): H 6.150 6.150 7.508 -1.358 RESID 37 (P): HA 4.634 4.634 4.756 -0.122 RESID 37 (P): C 176.940 176.940 176.449 0.491 RESID 37 (P): CA 61.660 61.660 61.314 0.346 RESID 37 (P): CB 31.850 31.850 31.567 0.283 RESID 38 (P): HA 4.117 4.117 4.205 -0.088 RESID 38 (P): C 178.320 178.320 177.751 0.569 RESID 38 (P): CA 66.260 66.260 65.825 0.435 RESID 38 (P): CB 32.890 32.890 31.801 1.089 RESID 39 (D): N 113.380 113.380 114.828 -1.448 RESID 39 (D): HA 4.430 4.430 4.532 -0.102 RESID 39 (D): C 177.090 177.090 176.327 0.763 RESID 39 (D): CA 55.640 55.640 54.376 1.264 RESID 39 (D): CB 39.540 39.540 39.778 -0.238 RESID 39 (D): H 8.550 8.550 8.641 -0.091 RESID 40 (Q): N 116.780 116.780 116.027 0.753 RESID 40 (Q): HA 4.464 4.464 4.546 -0.082 RESID 40 (Q): C 175.380 175.380 175.417 -0.037 RESID 40 (Q): CA 55.640 55.640 55.408 0.232 RESID 40 (Q): CB 30.140 30.140 30.032 0.108 RESID 40 (Q): H 7.820 7.820 7.647 0.173 RESID 41 (Q): N 117.720 117.720 119.448 -1.728 RESID 41 (Q): HA 4.244 4.244 4.580 -0.336 RESID 41 (Q): C 176.300 176.300 174.800 1.500 RESID 41 (Q): CA 56.470 56.470 55.354 1.116 RESID 41 (Q): CB 31.650 31.650 30.672 0.978 RESID 41 (Q): H 7.480 7.480 7.495 -0.015 RESID 42 (R): N 122.680 122.680 123.211 -0.531 RESID 42 (R): HA 4.500 4.500 4.607 -0.107 RESID 42 (R): C 174.050 174.050 174.343 -0.293 RESID 42 (R): CA 55.050 55.050 55.011 0.039 RESID 42 (R): CB 31.750 31.750 32.620 -0.870 RESID 42 (R): H 8.530 8.530 8.132 0.398 RESID 43 (L): N 124.040 124.040 125.067 -1.027 RESID 43 (L): C 175.290 175.290 175.901 -0.611 RESID 43 (L): CA 52.980 52.980 53.892 -0.911 RESID 43 (L): CB 45.790 45.790 44.132 1.659 RESID 43 (L): H 8.820 8.820 8.663 0.157 RESID 44 (I): N 121.920 121.920 122.387 -0.467 RESID 44 (I): HA 4.992 4.992 4.877 0.115 RESID 44 (I): C 176.060 176.060 174.418 1.642 RESID 44 (I): CA 58.980 58.980 60.287 -1.307 RESID 44 (I): CB 41.420 41.420 41.846 -0.426 RESID 44 (I): H 9.030 9.030 8.084 0.946 RESID 45 (F): N 125.390 125.390 127.849 -2.459 RESID 45 (F): HA 5.045 5.045 5.011 0.034 RESID 45 (F): C 174.470 174.470 174.490 -0.020 RESID 45 (F): CA 57.020 57.020 55.752 1.268 RESID 45 (F): CB 43.760 43.760 43.128 0.632 RESID 45 (F): H 8.830 8.830 8.160 0.670 RESID 46 (A): N 132.200 132.200 129.045 3.155 RESID 46 (A): HA 3.690 3.690 3.607 0.083 RESID 46 (A): C 177.290 177.290 177.278 0.012 RESID 46 (A): CA 52.540 52.540 53.087 -0.547 RESID 46 (A): CB 16.570 16.570 16.585 -0.015 RESID 46 (A): H 8.810 8.810 8.601 0.209 RESID 47 (G): N 102.340 102.340 104.674 -2.334 RESID 47 (G): C 173.810 173.810 174.529 -0.719 RESID 47 (G): CA 45.350 45.350 45.442 -0.092 RESID 47 (G): H 8.130 8.130 8.382 -0.252 RESID 48 (K): N 121.570 121.570 122.938 -1.368 RESID 48 (K): HA 4.622 4.622 4.601 0.021 RESID 48 (K): C 174.700 174.700 175.356 -0.656 RESID 48 (K): CA 54.550 54.550 54.005 0.545 RESID 48 (K): CB 34.530 34.530 33.962 0.567 RESID 48 (K): H 7.980 7.980 7.919 0.061 RESID 49 (Q): N 122.410 122.410 125.525 -3.115 RESID 49 (Q): HA 4.560 4.560 4.457 0.103 RESID 49 (Q): C 175.670 175.670 175.712 -0.042 RESID 49 (Q): CA 55.740 55.740 56.397 -0.657 RESID 49 (Q): CB 29.000 29.000 29.135 -0.135 RESID 49 (Q): H 8.600 8.600 8.630 -0.030 RESID 50 (L): N 125.520 125.520 128.966 -3.446 RESID 50 (L): HA 4.090 4.090 3.856 0.234 RESID 50 (L): C 176.660 176.660 176.419 0.241 RESID 50 (L): CA 54.240 54.240 54.007 0.234 RESID 50 (L): CB 41.570 41.570 41.160 0.410 RESID 50 (L): H 8.530 8.530 8.558 -0.028 RESID 51 (E): N 122.940 122.940 125.789 -2.849 RESID 51 (E): HA 4.488 4.488 4.291 0.197 RESID 51 (E): C 175.870 175.870 177.057 -1.187 RESID 51 (E): CA 55.960 55.960 56.781 -0.821 RESID 51 (E): CB 31.570 31.570 30.460 1.110 RESID 51 (E): H 8.400 8.400 8.477 -0.077 RESID 52 (D): N 120.030 120.030 124.661 -4.631 RESID 52 (D): HA 4.359 4.359 4.403 -0.044 RESID 52 (D): C 177.330 177.330 178.350 -1.020 RESID 52 (D): CA 56.960 56.960 58.032 -1.072 RESID 52 (D): CB 40.850 40.850 40.757 0.093 RESID 52 (D): H 8.160 8.160 8.792 -0.632 RESID 53 (G): N 106.660 106.660 104.340 2.320 RESID 53 (G): C 174.870 174.870 174.586 0.284 RESID 53 (G): CA 45.170 45.170 44.994 0.176 RESID 53 (G): H 9.390 9.390 8.302 1.088 RESID 54 (R): N 119.050 119.050 121.164 -2.114 RESID 54 (R): HA 4.695 4.695 4.512 0.183 RESID 54 (R): C 175.350 175.350 176.722 -1.372 RESID 54 (R): CA 54.390 54.390 55.675 -1.285 RESID 54 (R): CB 32.650 32.650 31.076 1.574 RESID 54 (R): H 7.460 7.460 7.685 -0.225 RESID 55 (T): N 108.400 108.400 113.148 -4.748 RESID 55 (T): HA 5.240 5.240 4.396 0.844 RESID 55 (T): C 176.560 176.560 175.930 0.630 RESID 55 (T): CA 59.690 59.690 61.856 -2.166 RESID 55 (T): CB 72.260 72.260 70.267 1.993 RESID 55 (T): H 8.730 8.730 9.003 -0.273 RESID 56 (L): N 117.920 117.920 122.313 -4.393 RESID 56 (L): HA 4.060 4.060 4.091 -0.031 RESID 56 (L): C 180.810 180.810 178.210 2.600 RESID 56 (L): CA 58.710 58.710 58.290 0.420 RESID 56 (L): CB 40.370 40.370 42.052 -1.682 RESID 56 (L): H 8.140 8.140 8.923 -0.783 RESID 57 (S): N 113.330 113.330 112.588 0.742 RESID 57 (S): HA 4.370 4.370 4.179 0.191 RESID 57 (S): C 178.310 178.310 176.418 1.892 RESID 57 (S): CA 61.080 61.080 60.582 0.498 RESID 57 (S): CB 62.530 62.530 62.633 -0.103 RESID 57 (S): H 8.470 8.470 7.817 0.653 RESID 58 (D): N 124.190 124.190 121.474 2.716 RESID 58 (D): HA 4.296 4.296 4.261 0.035 RESID 58 (D): C 177.400 177.400 176.055 1.345 RESID 58 (D): CA 57.180 57.180 56.633 0.547 RESID 58 (D): CB 40.100 40.100 40.394 -0.294 RESID 58 (D): H 7.930 7.930 7.844 0.086 RESID 59 (Y): N 115.510 115.510 115.223 0.287 RESID 59 (Y): HA 4.670 4.670 4.657 0.013 RESID 59 (Y): C 174.700 174.700 175.011 -0.311 RESID 59 (Y): CA 58.250 58.250 56.897 1.353 RESID 59 (Y): CB 40.070 40.070 39.264 0.806 RESID 59 (Y): H 7.250 7.250 7.164 0.086 RESID 60 (N): N 115.900 115.900 118.372 -2.472 RESID 60 (N): HA 4.355 4.355 4.379 -0.024 RESID 60 (N): C 174.340 174.340 174.505 -0.165 RESID 60 (N): CA 54.120 54.120 54.390 -0.270 RESID 60 (N): CB 37.410 37.410 37.455 -0.045 RESID 60 (N): H 8.150 8.150 8.086 0.064 RESID 61 (I): N 118.600 118.600 119.981 -1.381 RESID 61 (I): HA 3.393 3.393 3.649 -0.256 RESID 61 (I): C 174.610 174.610 174.881 -0.271 RESID 61 (I): CA 62.420 62.420 61.821 0.599 RESID 61 (I): CB 36.740 36.740 37.152 -0.412 RESID 61 (I): H 7.250 7.250 7.466 -0.216 RESID 62 (Q): N 124.740 124.740 126.210 -1.470 RESID 62 (Q): HA 4.506 4.506 4.725 -0.219 RESID 62 (Q): C 175.970 175.970 175.349 0.621 RESID 62 (Q): CA 53.660 53.660 53.692 -0.032 RESID 62 (Q): CB 31.650 31.650 31.406 0.244 RESID 62 (Q): H 7.610 7.610 8.027 -0.417 RESID 63 (K): N 120.300 120.300 119.591 0.709 RESID 63 (K): HA 4.001 4.001 4.148 -0.147 RESID 63 (K): C 175.810 175.810 177.222 -1.412 RESID 63 (K): CA 57.790 57.790 57.215 0.575 RESID 63 (K): CB 32.650 32.650 32.099 0.551 RESID 63 (K): H 8.490 8.490 8.465 0.025 RESID 64 (E): N 113.950 113.950 117.748 -3.798 RESID 64 (E): HA 3.465 3.465 4.019 -0.554 RESID 64 (E): C 175.250 175.250 175.721 -0.471 RESID 64 (E): CA 57.890 57.890 57.867 0.022 RESID 64 (E): CB 25.900 25.900 27.926 -2.026 RESID 64 (E): H 9.280 9.280 8.818 0.462 RESID 65 (S): N 114.730 114.730 114.707 0.023 RESID 65 (S): HA 4.640 4.640 4.612 0.028 RESID 65 (S): C 172.160 172.160 174.106 -1.946 RESID 65 (S): CA 60.890 60.890 59.276 1.614 RESID 65 (S): CB 64.910 64.910 64.267 0.643 RESID 65 (S): H 7.670 7.670 7.530 0.140 RESID 66 (T): N 117.110 117.110 117.548 -0.438 RESID 66 (T): HA 5.270 5.270 5.179 0.091 RESID 66 (T): C 173.950 173.950 174.047 -0.097 RESID 66 (T): CA 62.340 62.340 61.781 0.559 RESID 66 (T): CB 70.080 70.080 70.427 -0.347 RESID 66 (T): H 8.730 8.730 8.610 0.120 RESID 67 (L): N 127.110 127.110 128.030 -0.920 RESID 67 (L): HA 5.060 5.060 5.155 -0.095 RESID 67 (L): C 175.770 175.770 176.230 -0.460 RESID 67 (L): CA 53.900 53.900 54.303 -0.403 RESID 67 (L): CB 44.260 44.260 42.885 1.375 RESID 67 (L): H 9.410 9.410 8.770 0.640 RESID 68 (H): N 118.380 118.380 121.579 -3.199 RESID 68 (H): HA 5.240 5.240 4.981 0.259 RESID 68 (H): C 173.150 173.150 174.166 -1.016 RESID 68 (H): CA 55.000 55.000 55.037 -0.037 RESID 68 (H): CB 30.530 30.530 33.104 -2.574 RESID 68 (H): H 9.230 9.230 9.257 -0.027 RESID 69 (L): N 124.460 124.460 122.656 1.804 RESID 69 (L): HA 5.190 5.190 5.050 0.140 RESID 69 (L): C 175.270 175.270 174.303 0.967 RESID 69 (L): CA 53.890 53.890 54.749 -0.859 RESID 69 (L): CB 44.380 44.380 44.795 -0.415 RESID 69 (L): H 8.340 8.340 7.086 1.254 RESID 70 (V): N 126.940 126.940 126.581 0.359 RESID 70 (V): HA 4.350 4.350 4.268 0.082 RESID 70 (V): C 174.000 174.000 174.607 -0.607 RESID 70 (V): CA 60.800 60.800 61.634 -0.834 RESID 70 (V): CB 34.910 34.910 33.046 1.864 RESID 70 (V): H 9.200 9.200 8.739 0.461 RESID 71 (L): N 123.130 123.130 127.363 -4.233 RESID 71 (L): HA 5.060 5.060 4.673 0.387 RESID 71 (L): C 177.830 177.830 177.477 0.353 RESID 71 (L): CA 53.940 53.940 54.379 -0.439 RESID 71 (L): CB 42.850 42.850 42.605 0.245 RESID 71 (L): H 8.120 8.120 8.524 -0.404 RESID 72 (R): N 123.490 123.490 123.276 0.214 RESID 72 (R): HA 4.301 4.301 4.261 0.040 RESID 72 (R): C 175.350 175.350 176.347 -0.997 RESID 72 (R): CA 55.610 55.610 56.563 -0.953 RESID 72 (R): CB 31.350 31.350 30.990 0.360 RESID 72 (R): H 8.580 8.580 8.090 0.490 N HA C CA CB H RESID 3 (I): -1.200 -0.574 -1.310 0.545 1.010 0.313 RESID 4 (F): -4.746 0.150 0.443 -0.102 -0.722 -0.134 RESID 5 (V): -1.710 -0.434 0.225 0.011 0.307 0.333 RESID 6 (K): -2.209 0.195 1.053 0.841 0.784 0.250 RESID 7 (T): -2.136 0.559 0.779 -0.353 0.579 0.001 RESID 8 (L): 0.895 0.088 0.579 0.153 1.199 0.133 RESID 9 (T): -0.496 0.105 -0.204 -0.440 -0.054 0.071 RESID 10 (G): -2.311 ----- -0.542 0.298 ----- 0.141 RESID 11 (K): -1.247 0.257 -0.007 -0.899 0.348 -0.391 RESID 12 (T): 3.333 -0.024 -0.396 1.019 -0.282 0.269 RESID 13 (I): -0.464 0.347 -0.139 -1.852 1.934 0.423 RESID 14 (T): -1.839 0.327 0.351 -0.648 0.419 0.060 RESID 15 (L): -2.702 0.116 -0.800 -0.690 3.401 0.531 RESID 16 (E): -1.517 0.468 -0.180 -0.470 -0.353 -0.409 RESID 17 (V): -3.634 -0.021 0.105 -1.106 1.289 0.328 RESID 18 (E): -0.295 0.237 1.196 0.155 -2.434 0.415 RESID 19 (P): ----- 0.012 -2.596 -0.420 -0.097 ----- RESID 20 (S): -6.752 0.223 0.142 -2.677 0.414 -1.189 RESID 21 (D): 1.236 0.018 0.172 0.559 -0.655 0.345 RESID 22 (T): -5.900 0.663 1.150 -3.403 1.113 -0.464 RESID 23 (I): -3.440 -0.223 1.505 -0.201 -2.447 -0.001 RESID 24 (E): 0.030 0.044 0.156 0.300 -1.250 1.299 RESID 25 (N): 3.315 -0.072 0.802 0.620 -0.341 0.396 RESID 26 (V): 0.922 -0.353 1.144 2.641 -0.847 0.005 RESID 27 (K): -1.694 0.255 1.552 -0.206 1.448 0.381 RESID 28 (A): 0.346 0.220 1.164 0.002 -0.429 0.306 RESID 29 (K): 0.459 0.244 1.266 0.068 0.983 0.195 RESID 30 (I): 1.701 -0.094 0.469 0.948 -0.320 0.110 RESID 31 (Q): 3.619 -0.210 0.593 0.713 -0.664 0.755 RESID 32 (D): 0.069 -0.098 -0.736 0.530 -0.448 -0.300 RESID 33 (K): -3.762 0.097 -0.774 -0.334 0.629 -0.256 RESID 34 (E): -2.655 0.276 0.202 -1.194 2.319 0.617 RESID 35 (G): 0.384 ----- -0.480 0.479 ----- 0.666 RESID 36 (I): -2.163 0.176 -0.447 -0.605 2.471 -1.358 RESID 37 (P): ----- -0.122 0.491 0.346 0.283 ----- RESID 38 (P): ----- -0.088 0.569 0.435 1.089 ----- RESID 39 (D): -1.448 -0.102 0.763 1.264 -0.238 -0.091 RESID 40 (Q): 0.753 -0.082 -0.037 0.232 0.108 0.173 RESID 41 (Q): -1.728 -0.336 1.500 1.116 0.978 -0.015 RESID 42 (R): -0.531 -0.107 -0.293 0.039 -0.870 0.398 RESID 43 (L): -1.027 ----- -0.611 -0.911 1.659 0.157 RESID 44 (I): -0.467 0.115 1.642 -1.307 -0.426 0.946 RESID 45 (F): -2.459 0.034 -0.020 1.268 0.632 0.670 RESID 46 (A): 3.155 0.083 0.012 -0.547 -0.015 0.209 RESID 47 (G): -2.334 ----- -0.719 -0.092 ----- -0.252 RESID 48 (K): -1.368 0.021 -0.656 0.545 0.567 0.061 RESID 49 (Q): -3.115 0.103 -0.042 -0.657 -0.135 -0.030 RESID 50 (L): -3.446 0.234 0.241 0.234 0.410 -0.028 RESID 51 (E): -2.849 0.197 -1.187 -0.821 1.110 -0.077 RESID 52 (D): -4.631 -0.044 -1.020 -1.072 0.093 -0.632 RESID 53 (G): 2.320 ----- 0.284 0.176 ----- 1.088 RESID 54 (R): -2.114 0.183 -1.372 -1.285 1.574 -0.225 RESID 55 (T): -4.748 0.844 0.630 -2.166 1.993 -0.273 RESID 56 (L): -4.393 -0.031 2.600 0.420 -1.682 -0.783 RESID 57 (S): 0.742 0.191 1.892 0.498 -0.103 0.653 RESID 58 (D): 2.716 0.035 1.345 0.547 -0.294 0.086 RESID 59 (Y): 0.287 0.013 -0.311 1.353 0.806 0.086 RESID 60 (N): -2.472 -0.024 -0.165 -0.270 -0.045 0.064 RESID 61 (I): -1.381 -0.256 -0.271 0.599 -0.412 -0.216 RESID 62 (Q): -1.470 -0.219 0.621 -0.032 0.244 -0.417 RESID 63 (K): 0.709 -0.147 -1.412 0.575 0.551 0.025 RESID 64 (E): -3.798 -0.554 -0.471 0.022 -2.026 0.462 RESID 65 (S): 0.023 0.028 -1.946 1.614 0.643 0.140 RESID 66 (T): -0.438 0.091 -0.097 0.559 -0.347 0.120 RESID 67 (L): -0.920 -0.095 -0.460 -0.403 1.375 0.640 RESID 68 (H): -3.199 0.259 -1.016 -0.037 -2.574 -0.027 RESID 69 (L): 1.804 0.140 0.967 -0.859 -0.415 1.254 RESID 70 (V): 0.359 0.082 -0.607 -0.834 1.864 0.461 RESID 71 (L): -4.233 0.387 0.353 -0.439 0.245 -0.404 RESID 72 (R): 0.214 0.040 -0.997 -0.953 0.360 0.490 DATA CS_STAT_INFO N RMS: 2.535 ppm Count: 68 Average Difference: 1.181 +/- 2.259 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 74 Average Difference: -0.095 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 71 Average Difference: -0.103 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 71 Average Difference: 0.099 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 67 Average Difference: -0.260 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 68 Average Difference: -0.131 +/- 0.476 ppm ############################################################################ For conformer 132: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.559 2.661 RESID 2 (Q): HA 5.249 5.249 5.476 -0.227 RESID 2 (Q): C 175.920 175.920 175.272 0.648 RESID 2 (Q): CA 55.080 55.080 54.174 0.906 RESID 2 (Q): CB 30.760 30.760 30.956 -0.196 RESID 2 (Q): H 8.900 8.900 8.311 0.589 RESID 3 (I): N 115.340 115.340 117.475 -2.135 RESID 3 (I): HA 4.213 4.213 4.267 -0.054 RESID 3 (I): C 172.450 172.450 173.805 -1.355 RESID 3 (I): CA 59.570 59.570 59.933 -0.363 RESID 3 (I): CB 42.210 42.210 41.084 1.126 RESID 3 (I): H 8.320 8.320 8.033 0.287 RESID 4 (F): N 118.110 118.110 122.306 -4.196 RESID 4 (F): HA 5.630 5.630 5.225 0.405 RESID 4 (F): C 175.320 175.320 175.804 -0.484 RESID 4 (F): CA 55.210 55.210 55.272 -0.062 RESID 4 (F): CB 41.480 41.480 40.930 0.550 RESID 4 (F): H 8.610 8.610 7.764 0.846 RESID 5 (V): N 121.000 121.000 122.433 -1.433 RESID 5 (V): HA 4.725 4.725 4.956 -0.231 RESID 5 (V): C 174.870 174.870 175.354 -0.484 RESID 5 (V): CA 60.620 60.620 61.422 -0.802 RESID 5 (V): CB 34.230 34.230 32.399 1.831 RESID 5 (V): H 9.300 9.300 8.372 0.928 RESID 6 (K): N 127.520 127.520 128.876 -1.356 RESID 6 (K): HA 5.367 5.367 5.227 0.140 RESID 6 (K): C 177.140 177.140 176.861 0.279 RESID 6 (K): CA 54.520 54.520 54.948 -0.428 RESID 6 (K): CB 35.050 35.050 34.916 0.134 RESID 6 (K): H 8.820 8.820 8.133 0.687 RESID 7 (T): N 115.400 115.400 117.802 -2.402 RESID 7 (T): HA 4.970 4.970 4.628 0.342 RESID 7 (T): C 176.910 176.910 176.534 0.376 RESID 7 (T): CA 60.470 60.470 61.428 -0.958 RESID 7 (T): CB 70.630 70.630 70.041 0.589 RESID 7 (T): H 8.730 8.730 8.901 -0.171 RESID 8 (L): N 121.330 121.330 120.418 0.912 RESID 8 (L): HA 4.310 4.310 4.318 -0.008 RESID 8 (L): C 178.800 178.800 178.075 0.725 RESID 8 (L): CA 57.580 57.580 57.417 0.163 RESID 8 (L): CB 41.970 41.970 42.164 -0.194 RESID 8 (L): H 9.100 9.100 8.931 0.169 RESID 9 (T): N 105.590 105.590 107.612 -2.022 RESID 9 (T): HA 4.428 4.428 4.343 0.085 RESID 9 (T): C 175.520 175.520 175.527 -0.007 RESID 9 (T): CA 61.400 61.400 62.048 -0.648 RESID 9 (T): CB 69.140 69.140 69.659 -0.519 RESID 9 (T): H 7.630 7.630 7.557 0.073 RESID 10 (G): N 108.890 108.890 110.722 -1.832 RESID 10 (G): C 174.070 174.070 173.545 0.525 RESID 10 (G): CA 45.460 45.460 44.706 0.753 RESID 10 (G): H 7.810 7.810 7.572 0.238 RESID 11 (K): N 121.600 121.600 122.964 -1.364 RESID 11 (K): HA 4.361 4.361 4.231 0.130 RESID 11 (K): C 175.940 175.940 175.230 0.710 RESID 11 (K): CA 56.280 56.280 56.944 -0.664 RESID 11 (K): CB 33.200 33.200 33.303 -0.103 RESID 11 (K): H 7.280 7.280 7.552 -0.272 RESID 12 (T): N 120.440 120.440 119.737 0.703 RESID 12 (T): HA 5.046 5.046 5.171 -0.125 RESID 12 (T): C 174.320 174.320 174.415 -0.095 RESID 12 (T): CA 62.390 62.390 61.212 1.178 RESID 12 (T): CB 69.910 69.910 69.918 -0.008 RESID 12 (T): H 8.650 8.650 8.141 0.509 RESID 13 (I): N 127.110 127.110 122.108 5.002 RESID 13 (I): HA 4.544 4.544 4.787 -0.243 RESID 13 (I): C 175.220 175.220 174.216 1.004 RESID 13 (I): CA 59.980 59.980 59.106 0.874 RESID 13 (I): CB 40.950 40.950 40.837 0.113 RESID 13 (I): H 9.450 9.450 8.881 0.569 RESID 14 (T): N 121.520 121.520 120.125 1.395 RESID 14 (T): HA 4.964 4.964 4.844 0.120 RESID 14 (T): C 173.790 173.790 173.701 0.089 RESID 14 (T): CA 61.940 61.940 62.508 -0.568 RESID 14 (T): CB 69.650 69.650 69.482 0.168 RESID 14 (T): H 8.710 8.710 8.272 0.438 RESID 15 (L): N 124.800 124.800 126.482 -1.682 RESID 15 (L): HA 4.780 4.780 4.763 0.017 RESID 15 (L): C 174.670 174.670 175.746 -1.076 RESID 15 (L): CA 52.830 52.830 53.418 -0.588 RESID 15 (L): CB 47.070 47.070 44.638 2.432 RESID 15 (L): H 8.710 8.710 7.998 0.712 RESID 16 (E): N 122.160 122.160 123.156 -0.996 RESID 16 (E): HA 4.917 4.917 4.769 0.148 RESID 16 (E): C 175.860 175.860 176.576 -0.716 RESID 16 (E): CA 54.820 54.820 55.701 -0.881 RESID 16 (E): CB 29.450 29.450 29.910 -0.460 RESID 16 (E): H 8.140 8.140 8.620 -0.480 RESID 17 (V): N 117.210 117.210 120.356 -3.146 RESID 17 (V): HA 4.714 4.714 4.464 0.250 RESID 17 (V): C 174.160 174.160 174.940 -0.780 RESID 17 (V): CA 58.430 58.430 59.177 -0.747 RESID 17 (V): CB 36.400 36.400 34.917 1.483 RESID 17 (V): H 8.900 8.900 8.807 0.093 RESID 18 (E): N 118.990 118.990 121.018 -2.028 RESID 18 (E): HA 5.079 5.079 4.872 0.207 RESID 18 (E): C 176.160 176.160 175.734 0.426 RESID 18 (E): CA 52.720 52.720 52.723 -0.003 RESID 18 (E): CB 30.310 30.310 30.223 0.087 RESID 18 (E): H 8.640 8.640 8.313 0.327 RESID 19 (P): HA 4.141 4.141 4.098 0.043 RESID 19 (P): C 175.310 175.310 178.436 -3.126 RESID 19 (P): CA 65.470 65.470 65.931 -0.461 RESID 19 (P): CB 31.950 31.950 31.847 0.103 RESID 20 (S): N 103.400 103.400 109.838 -6.438 RESID 20 (S): HA 4.370 4.370 4.277 0.093 RESID 20 (S): C 174.660 174.660 174.862 -0.202 RESID 20 (S): CA 57.400 57.400 59.364 -1.964 RESID 20 (S): CB 63.370 63.370 63.132 0.238 RESID 20 (S): H 7.040 7.040 7.958 -0.918 RESID 21 (D): N 123.480 123.480 122.224 1.256 RESID 21 (D): HA 4.695 4.695 4.723 -0.028 RESID 21 (D): C 176.360 176.360 176.101 0.259 RESID 21 (D): CA 55.700 55.700 56.162 -0.462 RESID 21 (D): CB 40.800 40.800 41.813 -1.013 RESID 21 (D): H 8.030 8.030 7.737 0.293 RESID 22 (T): N 108.800 108.800 111.597 -2.797 RESID 22 (T): HA 4.920 4.920 4.541 0.379 RESID 22 (T): C 176.750 176.750 175.833 0.917 RESID 22 (T): CA 59.690 59.690 61.212 -1.522 RESID 22 (T): CB 71.200 71.200 70.927 0.273 RESID 22 (T): H 7.900 7.900 8.304 -0.404 RESID 23 (I): N 121.190 121.190 123.803 -2.613 RESID 23 (I): HA 3.657 3.657 3.665 -0.008 RESID 23 (I): C 179.040 179.040 177.583 1.457 RESID 23 (I): CA 62.260 62.260 63.253 -0.993 RESID 23 (I): CB 34.350 34.350 36.767 -2.417 RESID 23 (I): H 8.560 8.560 8.666 -0.106 RESID 24 (E): N 120.830 120.830 120.398 0.432 RESID 24 (E): HA 3.917 3.917 3.934 -0.017 RESID 24 (E): C 178.640 178.640 178.794 -0.154 RESID 24 (E): CA 60.220 60.220 59.858 0.362 RESID 24 (E): CB 28.280 28.280 29.494 -1.214 RESID 24 (E): H 9.760 9.760 8.486 1.274 RESID 25 (N): N 120.570 120.570 118.385 2.185 RESID 25 (N): HA 4.525 4.525 4.459 0.066 RESID 25 (N): C 178.380 178.380 178.278 0.102 RESID 25 (N): CA 56.060 56.060 55.829 0.231 RESID 25 (N): CB 38.450 38.450 38.625 -0.175 RESID 25 (N): H 7.920 7.920 7.694 0.226 RESID 26 (V): N 121.710 121.710 120.531 1.179 RESID 26 (V): HA 3.397 3.397 3.577 -0.180 RESID 26 (V): C 177.950 177.950 177.580 0.370 RESID 26 (V): CA 67.660 67.660 66.681 0.979 RESID 26 (V): CB 30.840 30.840 31.267 -0.427 RESID 26 (V): H 8.070 8.070 7.969 0.101 RESID 27 (K): N 118.860 118.860 120.483 -1.623 RESID 27 (K): HA 4.580 4.580 4.130 0.450 RESID 27 (K): C 180.550 180.550 179.064 1.486 RESID 27 (K): CA 59.250 59.250 59.737 -0.487 RESID 27 (K): CB 33.730 33.730 32.181 1.549 RESID 27 (K): H 8.560 8.560 7.590 0.970 RESID 28 (A): N 123.440 123.440 119.467 3.973 RESID 28 (A): HA 4.160 4.160 4.012 0.148 RESID 28 (A): C 180.300 180.300 179.323 0.977 RESID 28 (A): CA 55.370 55.370 55.150 0.220 RESID 28 (A): CB 17.710 17.710 18.357 -0.647 RESID 28 (A): H 8.060 8.060 8.460 -0.400 RESID 29 (K): N 119.940 119.940 118.933 1.007 RESID 29 (K): HA 4.207 4.207 4.127 0.080 RESID 29 (K): C 180.320 180.320 179.024 1.296 RESID 29 (K): CA 59.650 59.650 58.866 0.784 RESID 29 (K): CB 33.290 33.290 32.491 0.799 RESID 29 (K): H 7.850 7.850 7.345 0.505 RESID 30 (I): N 121.080 121.080 120.426 0.654 RESID 30 (I): HA 3.507 3.507 3.557 -0.050 RESID 30 (I): C 178.310 178.310 177.546 0.764 RESID 30 (I): CA 66.150 66.150 65.191 0.959 RESID 30 (I): CB 36.800 36.800 36.990 -0.190 RESID 30 (I): H 8.280 8.280 8.038 0.242 RESID 31 (Q): N 123.490 123.490 119.832 3.658 RESID 31 (Q): HA 3.829 3.829 3.905 -0.076 RESID 31 (Q): C 178.890 178.890 178.085 0.805 RESID 31 (Q): CA 60.000 60.000 59.295 0.705 RESID 31 (Q): CB 27.720 27.720 28.435 -0.715 RESID 31 (Q): H 8.580 8.580 8.129 0.451 RESID 32 (D): N 119.360 119.360 118.064 1.296 RESID 32 (D): HA 4.354 4.354 4.427 -0.073 RESID 32 (D): C 177.250 177.250 177.625 -0.375 RESID 32 (D): CA 57.190 57.190 56.382 0.808 RESID 32 (D): CB 40.580 40.580 40.711 -0.131 RESID 32 (D): H 8.010 8.010 7.868 0.142 RESID 33 (K): N 115.130 115.130 118.173 -3.043 RESID 33 (K): HA 4.337 4.337 4.375 -0.038 RESID 33 (K): C 177.870 177.870 178.362 -0.492 RESID 33 (K): CA 58.050 58.050 57.411 0.639 RESID 33 (K): CB 34.170 34.170 34.531 -0.361 RESID 33 (K): H 7.430 7.430 7.548 -0.118 RESID 34 (E): N 113.870 113.870 116.602 -2.732 RESID 34 (E): HA 4.625 4.625 4.385 0.240 RESID 34 (E): C 177.840 177.840 177.586 0.254 RESID 34 (E): CA 55.170 55.170 56.572 -1.402 RESID 34 (E): CB 32.660 32.660 30.244 2.416 RESID 34 (E): H 8.740 8.740 8.057 0.683 RESID 35 (G): N 108.650 108.650 108.707 -0.057 RESID 35 (G): C 173.960 173.960 174.861 -0.901 RESID 35 (G): CA 46.080 46.080 45.645 0.435 RESID 35 (G): H 8.530 8.530 7.670 0.860 RESID 36 (I): N 119.880 119.880 122.776 -2.896 RESID 36 (I): HA 4.445 4.445 4.162 0.283 RESID 36 (I): C 173.590 173.590 174.812 -1.222 RESID 36 (I): CA 57.750 57.750 58.778 -1.028 RESID 36 (I): CB 40.580 40.580 38.080 2.500 RESID 36 (I): H 6.150 6.150 7.802 -1.652 RESID 37 (P): HA 4.634 4.634 4.799 -0.165 RESID 37 (P): C 176.940 176.940 176.185 0.755 RESID 37 (P): CA 61.660 61.660 61.120 0.540 RESID 37 (P): CB 31.850 31.850 31.124 0.726 RESID 38 (P): HA 4.117 4.117 4.170 -0.053 RESID 38 (P): C 178.320 178.320 178.348 -0.028 RESID 38 (P): CA 66.260 66.260 66.141 0.119 RESID 38 (P): CB 32.890 32.890 31.743 1.147 RESID 39 (D): N 113.380 113.380 115.118 -1.738 RESID 39 (D): HA 4.430 4.430 4.455 -0.025 RESID 39 (D): C 177.090 177.090 176.996 0.094 RESID 39 (D): CA 55.640 55.640 56.047 -0.407 RESID 39 (D): CB 39.540 39.540 40.140 -0.600 RESID 39 (D): H 8.550 8.550 8.489 0.061 RESID 40 (Q): N 116.780 116.780 116.805 -0.025 RESID 40 (Q): HA 4.464 4.464 4.417 0.047 RESID 40 (Q): C 175.380 175.380 174.956 0.424 RESID 40 (Q): CA 55.640 55.640 55.361 0.279 RESID 40 (Q): CB 30.140 30.140 28.909 1.232 RESID 40 (Q): H 7.820 7.820 7.991 -0.171 RESID 41 (Q): N 117.720 117.720 118.743 -1.023 RESID 41 (Q): HA 4.244 4.244 4.675 -0.431 RESID 41 (Q): C 176.300 176.300 174.908 1.392 RESID 41 (Q): CA 56.470 56.470 55.090 1.380 RESID 41 (Q): CB 31.650 31.650 31.518 0.132 RESID 41 (Q): H 7.480 7.480 7.889 -0.409 RESID 42 (R): N 122.680 122.680 121.854 0.826 RESID 42 (R): HA 4.500 4.500 4.589 -0.089 RESID 42 (R): C 174.050 174.050 173.983 0.067 RESID 42 (R): CA 55.050 55.050 54.921 0.129 RESID 42 (R): CB 31.750 31.750 32.842 -1.091 RESID 42 (R): H 8.530 8.530 8.376 0.154 RESID 43 (L): N 124.040 124.040 125.432 -1.392 RESID 43 (L): C 175.290 175.290 175.768 -0.478 RESID 43 (L): CA 52.980 52.980 53.565 -0.584 RESID 43 (L): CB 45.790 45.790 43.928 1.862 RESID 43 (L): H 8.820 8.820 8.826 -0.006 RESID 44 (I): N 121.920 121.920 122.198 -0.278 RESID 44 (I): HA 4.992 4.992 5.225 -0.233 RESID 44 (I): C 176.060 176.060 174.425 1.635 RESID 44 (I): CA 58.980 58.980 59.853 -0.874 RESID 44 (I): CB 41.420 41.420 41.623 -0.203 RESID 44 (I): H 9.030 9.030 9.041 -0.011 RESID 45 (F): N 125.390 125.390 126.663 -1.273 RESID 45 (F): HA 5.045 5.045 4.979 0.066 RESID 45 (F): C 174.470 174.470 174.439 0.031 RESID 45 (F): CA 57.020 57.020 56.342 0.678 RESID 45 (F): CB 43.760 43.760 42.805 0.955 RESID 45 (F): H 8.830 8.830 8.705 0.125 RESID 46 (A): N 132.200 132.200 130.179 2.021 RESID 46 (A): HA 3.690 3.690 3.645 0.045 RESID 46 (A): C 177.290 177.290 177.247 0.043 RESID 46 (A): CA 52.540 52.540 52.804 -0.264 RESID 46 (A): CB 16.570 16.570 16.475 0.095 RESID 46 (A): H 8.810 8.810 8.808 0.002 RESID 47 (G): N 102.340 102.340 103.834 -1.494 RESID 47 (G): C 173.810 173.810 174.321 -0.511 RESID 47 (G): CA 45.350 45.350 45.415 -0.065 RESID 47 (G): H 8.130 8.130 8.550 -0.420 RESID 48 (K): N 121.570 121.570 120.881 0.689 RESID 48 (K): HA 4.622 4.622 4.548 0.074 RESID 48 (K): C 174.700 174.700 175.561 -0.861 RESID 48 (K): CA 54.550 54.550 54.606 -0.056 RESID 48 (K): CB 34.530 34.530 34.071 0.459 RESID 48 (K): H 7.980 7.980 7.433 0.547 RESID 49 (Q): N 122.410 122.410 125.020 -2.610 RESID 49 (Q): HA 4.560 4.560 4.258 0.302 RESID 49 (Q): C 175.670 175.670 175.534 0.136 RESID 49 (Q): CA 55.740 55.740 56.876 -1.136 RESID 49 (Q): CB 29.000 29.000 29.191 -0.191 RESID 49 (Q): H 8.600 8.600 8.583 0.017 RESID 50 (L): N 125.520 125.520 128.056 -2.536 RESID 50 (L): HA 4.090 4.090 4.459 -0.369 RESID 50 (L): C 176.660 176.660 176.413 0.247 RESID 50 (L): CA 54.240 54.240 53.783 0.457 RESID 50 (L): CB 41.570 41.570 43.610 -2.040 RESID 50 (L): H 8.530 8.530 8.536 -0.006 RESID 51 (E): N 122.940 122.940 121.933 1.007 RESID 51 (E): HA 4.488 4.488 4.586 -0.098 RESID 51 (E): C 175.870 175.870 176.686 -0.816 RESID 51 (E): CA 55.960 55.960 55.610 0.350 RESID 51 (E): CB 31.570 31.570 31.122 0.448 RESID 51 (E): H 8.400 8.400 8.823 -0.423 RESID 52 (D): N 120.030 120.030 125.259 -5.229 RESID 52 (D): HA 4.359 4.359 4.375 -0.016 RESID 52 (D): C 177.330 177.330 178.426 -1.096 RESID 52 (D): CA 56.960 56.960 58.529 -1.569 RESID 52 (D): CB 40.850 40.850 40.610 0.240 RESID 52 (D): H 8.160 8.160 8.894 -0.734 RESID 53 (G): N 106.660 106.660 105.463 1.197 RESID 53 (G): C 174.870 174.870 174.564 0.306 RESID 53 (G): CA 45.170 45.170 45.326 -0.156 RESID 53 (G): H 9.390 9.390 8.220 1.170 RESID 54 (R): N 119.050 119.050 122.471 -3.421 RESID 54 (R): HA 4.695 4.695 4.300 0.395 RESID 54 (R): C 175.350 175.350 176.179 -0.829 RESID 54 (R): CA 54.390 54.390 56.527 -2.137 RESID 54 (R): CB 32.650 32.650 31.103 1.547 RESID 54 (R): H 7.460 7.460 7.655 -0.195 RESID 55 (T): N 108.400 108.400 116.025 -7.625 RESID 55 (T): HA 5.240 5.240 5.089 0.151 RESID 55 (T): C 176.560 176.560 176.281 0.279 RESID 55 (T): CA 59.690 59.690 60.426 -0.736 RESID 55 (T): CB 72.260 72.260 70.722 1.538 RESID 55 (T): H 8.730 8.730 8.238 0.492 RESID 56 (L): N 117.920 117.920 122.711 -4.791 RESID 56 (L): HA 4.060 4.060 4.047 0.013 RESID 56 (L): C 180.810 180.810 179.058 1.752 RESID 56 (L): CA 58.710 58.710 58.754 -0.044 RESID 56 (L): CB 40.370 40.370 41.158 -0.788 RESID 56 (L): H 8.140 8.140 8.501 -0.361 RESID 57 (S): N 113.330 113.330 112.436 0.894 RESID 57 (S): HA 4.370 4.370 4.099 0.271 RESID 57 (S): C 178.310 178.310 176.262 2.048 RESID 57 (S): CA 61.080 61.080 61.028 0.052 RESID 57 (S): CB 62.530 62.530 62.549 -0.019 RESID 57 (S): H 8.470 8.470 7.917 0.553 RESID 58 (D): N 124.190 124.190 121.733 2.457 RESID 58 (D): HA 4.296 4.296 4.386 -0.090 RESID 58 (D): C 177.400 177.400 177.050 0.350 RESID 58 (D): CA 57.180 57.180 55.998 1.183 RESID 58 (D): CB 40.100 40.100 40.914 -0.814 RESID 58 (D): H 7.930 7.930 7.697 0.233 RESID 59 (Y): N 115.510 115.510 116.079 -0.569 RESID 59 (Y): HA 4.670 4.670 4.654 0.016 RESID 59 (Y): C 174.700 174.700 174.918 -0.218 RESID 59 (Y): CA 58.250 58.250 57.711 0.539 RESID 59 (Y): CB 40.070 40.070 37.823 2.247 RESID 59 (Y): H 7.250 7.250 7.368 -0.118 RESID 60 (N): N 115.900 115.900 117.501 -1.601 RESID 60 (N): HA 4.355 4.355 4.360 -0.005 RESID 60 (N): C 174.340 174.340 174.427 -0.087 RESID 60 (N): CA 54.120 54.120 54.378 -0.258 RESID 60 (N): CB 37.410 37.410 37.083 0.327 RESID 60 (N): H 8.150 8.150 7.686 0.464 RESID 61 (I): N 118.600 118.600 119.645 -1.045 RESID 61 (I): HA 3.393 3.393 3.907 -0.514 RESID 61 (I): C 174.610 174.610 175.215 -0.605 RESID 61 (I): CA 62.420 62.420 61.506 0.914 RESID 61 (I): CB 36.740 36.740 39.041 -2.300 RESID 61 (I): H 7.250 7.250 7.855 -0.605 RESID 62 (Q): N 124.740 124.740 123.696 1.044 RESID 62 (Q): HA 4.506 4.506 4.697 -0.191 RESID 62 (Q): C 175.970 175.970 175.744 0.226 RESID 62 (Q): CA 53.660 53.660 52.753 0.907 RESID 62 (Q): CB 31.650 31.650 31.827 -0.177 RESID 62 (Q): H 7.610 7.610 8.159 -0.549 RESID 63 (K): N 120.300 120.300 123.449 -3.149 RESID 63 (K): HA 4.001 4.001 3.946 0.055 RESID 63 (K): C 175.810 175.810 176.817 -1.007 RESID 63 (K): CA 57.790 57.790 57.916 -0.126 RESID 63 (K): CB 32.650 32.650 31.952 0.698 RESID 63 (K): H 8.490 8.490 8.722 -0.232 RESID 64 (E): N 113.950 113.950 119.793 -5.843 RESID 64 (E): HA 3.465 3.465 3.430 0.035 RESID 64 (E): C 175.250 175.250 175.288 -0.038 RESID 64 (E): CA 57.890 57.890 57.440 0.450 RESID 64 (E): CB 25.900 25.900 28.687 -2.787 RESID 64 (E): H 9.280 9.280 8.940 0.340 RESID 65 (S): N 114.730 114.730 117.031 -2.301 RESID 65 (S): HA 4.640 4.640 4.185 0.455 RESID 65 (S): C 172.160 172.160 173.770 -1.610 RESID 65 (S): CA 60.890 60.890 60.132 0.758 RESID 65 (S): CB 64.910 64.910 63.126 1.784 RESID 65 (S): H 7.670 7.670 7.886 -0.216 RESID 66 (T): N 117.110 117.110 122.985 -5.875 RESID 66 (T): HA 5.270 5.270 4.799 0.471 RESID 66 (T): C 173.950 173.950 174.599 -0.649 RESID 66 (T): CA 62.340 62.340 62.766 -0.426 RESID 66 (T): CB 70.080 70.080 69.359 0.721 RESID 66 (T): H 8.730 8.730 8.333 0.397 RESID 67 (L): N 127.110 127.110 127.759 -0.649 RESID 67 (L): HA 5.060 5.060 4.843 0.217 RESID 67 (L): C 175.770 175.770 175.764 0.006 RESID 67 (L): CA 53.900 53.900 54.127 -0.227 RESID 67 (L): CB 44.260 44.260 43.700 0.560 RESID 67 (L): H 9.410 9.410 8.845 0.565 RESID 68 (H): N 118.380 118.380 121.665 -3.285 RESID 68 (H): HA 5.240 5.240 5.447 -0.207 RESID 68 (H): C 173.150 173.150 173.932 -0.782 RESID 68 (H): CA 55.000 55.000 53.196 1.804 RESID 68 (H): CB 30.530 30.530 33.096 -2.566 RESID 68 (H): H 9.230 9.230 9.132 0.098 RESID 69 (L): N 124.460 124.460 130.182 -5.722 RESID 69 (L): HA 5.190 5.190 4.960 0.230 RESID 69 (L): C 175.270 175.270 174.487 0.783 RESID 69 (L): CA 53.890 53.890 53.878 0.012 RESID 69 (L): CB 44.380 44.380 43.360 1.020 RESID 69 (L): H 8.340 8.340 8.072 0.268 RESID 70 (V): N 126.940 126.940 125.320 1.620 RESID 70 (V): HA 4.350 4.350 4.259 0.091 RESID 70 (V): C 174.000 174.000 174.762 -0.762 RESID 70 (V): CA 60.800 60.800 60.662 0.138 RESID 70 (V): CB 34.910 34.910 33.822 1.088 RESID 70 (V): H 9.200 9.200 8.767 0.433 RESID 71 (L): N 123.130 123.130 123.789 -0.659 RESID 71 (L): HA 5.060 5.060 5.115 -0.055 RESID 71 (L): C 177.830 177.830 177.175 0.655 RESID 71 (L): CA 53.940 53.940 52.724 1.216 RESID 71 (L): CB 42.850 42.850 43.975 -1.125 RESID 71 (L): H 8.120 8.120 8.169 -0.049 RESID 72 (R): N 123.490 123.490 120.477 3.013 RESID 72 (R): HA 4.301 4.301 4.488 -0.187 RESID 72 (R): C 175.350 175.350 176.571 -1.221 RESID 72 (R): CA 55.610 55.610 55.242 0.368 RESID 72 (R): CB 31.350 31.350 30.988 0.362 RESID 72 (R): H 8.580 8.580 8.368 0.212 N HA C CA CB H RESID 3 (I): -2.135 -0.054 -1.355 -0.363 1.126 0.287 RESID 4 (F): -4.196 0.405 -0.484 -0.062 0.550 0.846 RESID 5 (V): -1.433 -0.231 -0.484 -0.802 1.831 0.928 RESID 6 (K): -1.356 0.140 0.279 -0.428 0.134 0.687 RESID 7 (T): -2.402 0.342 0.376 -0.958 0.589 -0.171 RESID 8 (L): 0.912 -0.008 0.725 0.163 -0.194 0.169 RESID 9 (T): -2.022 0.085 -0.007 -0.648 -0.519 0.073 RESID 10 (G): -1.832 ----- 0.525 0.753 ----- 0.238 RESID 11 (K): -1.364 0.130 0.710 -0.664 -0.103 -0.272 RESID 12 (T): 0.703 -0.125 -0.095 1.178 -0.008 0.509 RESID 13 (I): 5.002 -0.243 1.004 0.874 0.113 0.569 RESID 14 (T): 1.395 0.120 0.089 -0.568 0.168 0.438 RESID 15 (L): -1.682 0.017 -1.076 -0.588 2.432 0.712 RESID 16 (E): -0.996 0.148 -0.716 -0.881 -0.460 -0.480 RESID 17 (V): -3.146 0.250 -0.780 -0.747 1.483 0.093 RESID 18 (E): -2.028 0.207 0.426 -0.003 0.087 0.327 RESID 19 (P): ----- 0.043 -3.126 -0.461 0.103 ----- RESID 20 (S): -6.438 0.093 -0.202 -1.964 0.238 -0.918 RESID 21 (D): 1.256 -0.028 0.259 -0.462 -1.013 0.293 RESID 22 (T): -2.797 0.379 0.917 -1.522 0.273 -0.404 RESID 23 (I): -2.613 -0.008 1.457 -0.993 -2.417 -0.106 RESID 24 (E): 0.432 -0.017 -0.154 0.362 -1.214 1.274 RESID 25 (N): 2.185 0.066 0.102 0.231 -0.175 0.226 RESID 26 (V): 1.179 -0.180 0.370 0.979 -0.427 0.101 RESID 27 (K): -1.623 0.450 1.486 -0.487 1.549 0.970 RESID 28 (A): 3.973 0.148 0.977 0.220 -0.647 -0.400 RESID 29 (K): 1.007 0.080 1.296 0.784 0.799 0.505 RESID 30 (I): 0.654 -0.050 0.764 0.959 -0.190 0.242 RESID 31 (Q): 3.658 -0.076 0.805 0.705 -0.715 0.451 RESID 32 (D): 1.296 -0.073 -0.375 0.808 -0.131 0.142 RESID 33 (K): -3.043 -0.038 -0.492 0.639 -0.361 -0.118 RESID 34 (E): -2.732 0.240 0.254 -1.402 2.416 0.683 RESID 35 (G): -0.057 ----- -0.901 0.435 ----- 0.860 RESID 36 (I): -2.896 0.283 -1.222 -1.028 2.500 -1.652 RESID 37 (P): ----- -0.165 0.755 0.540 0.726 ----- RESID 38 (P): ----- -0.053 -0.028 0.119 1.147 ----- RESID 39 (D): -1.738 -0.025 0.094 -0.407 -0.600 0.061 RESID 40 (Q): -0.025 0.047 0.424 0.279 1.232 -0.171 RESID 41 (Q): -1.023 -0.431 1.392 1.380 0.132 -0.409 RESID 42 (R): 0.826 -0.089 0.067 0.129 -1.091 0.154 RESID 43 (L): -1.392 ----- -0.478 -0.584 1.862 -0.006 RESID 44 (I): -0.278 -0.233 1.635 -0.874 -0.203 -0.011 RESID 45 (F): -1.273 0.066 0.031 0.678 0.955 0.125 RESID 46 (A): 2.021 0.045 0.043 -0.264 0.095 0.002 RESID 47 (G): -1.494 ----- -0.511 -0.065 ----- -0.420 RESID 48 (K): 0.689 0.074 -0.861 -0.056 0.459 0.547 RESID 49 (Q): -2.610 0.302 0.136 -1.136 -0.191 0.017 RESID 50 (L): -2.536 -0.369 0.247 0.457 -2.040 -0.006 RESID 51 (E): 1.007 -0.098 -0.816 0.350 0.448 -0.423 RESID 52 (D): -5.229 -0.016 -1.096 -1.569 0.240 -0.734 RESID 53 (G): 1.197 ----- 0.306 -0.156 ----- 1.170 RESID 54 (R): -3.421 0.395 -0.829 -2.137 1.547 -0.195 RESID 55 (T): -7.625 0.151 0.279 -0.736 1.538 0.492 RESID 56 (L): -4.791 0.013 1.752 -0.044 -0.788 -0.361 RESID 57 (S): 0.894 0.271 2.048 0.052 -0.019 0.553 RESID 58 (D): 2.457 -0.090 0.350 1.183 -0.814 0.233 RESID 59 (Y): -0.569 0.016 -0.218 0.539 2.247 -0.118 RESID 60 (N): -1.601 -0.005 -0.087 -0.258 0.327 0.464 RESID 61 (I): -1.045 -0.514 -0.605 0.914 -2.300 -0.605 RESID 62 (Q): 1.044 -0.191 0.226 0.907 -0.177 -0.549 RESID 63 (K): -3.149 0.055 -1.007 -0.126 0.698 -0.232 RESID 64 (E): -5.843 0.035 -0.038 0.450 -2.787 0.340 RESID 65 (S): -2.301 0.455 -1.610 0.758 1.784 -0.216 RESID 66 (T): -5.875 0.471 -0.649 -0.426 0.721 0.397 RESID 67 (L): -0.649 0.217 0.006 -0.227 0.560 0.565 RESID 68 (H): -3.285 -0.207 -0.782 1.804 -2.566 0.098 RESID 69 (L): -5.722 0.230 0.783 0.012 1.020 0.268 RESID 70 (V): 1.620 0.091 -0.762 0.138 1.088 0.433 RESID 71 (L): -0.659 -0.055 0.655 1.216 -1.125 -0.049 RESID 72 (R): 3.013 -0.187 -1.221 0.368 0.362 0.212 DATA CS_STAT_INFO N RMS: 2.769 ppm Count: 68 Average Difference: 1.027 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 74 Average Difference: -0.068 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.877 ppm Count: 71 Average Difference: -0.023 +/- 0.883 ppm DATA CS_STAT_INFO CA RMS: 0.807 ppm Count: 71 Average Difference: 0.026 +/- 0.813 ppm DATA CS_STAT_INFO CB RMS: 1.172 ppm Count: 67 Average Difference: -0.181 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 68 Average Difference: -0.137 +/- 0.502 ppm ############################################################################ For conformer 133: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 118.136 5.084 RESID 2 (Q): HA 5.249 5.249 5.300 -0.051 RESID 2 (Q): C 175.920 175.920 174.683 1.237 RESID 2 (Q): CA 55.080 55.080 54.759 0.321 RESID 2 (Q): CB 30.760 30.760 32.356 -1.596 RESID 2 (Q): H 8.900 8.900 8.044 0.856 RESID 3 (I): N 115.340 115.340 117.099 -1.759 RESID 3 (I): HA 4.213 4.213 4.332 -0.119 RESID 3 (I): C 172.450 172.450 173.630 -1.180 RESID 3 (I): CA 59.570 59.570 59.081 0.489 RESID 3 (I): CB 42.210 42.210 41.341 0.869 RESID 3 (I): H 8.320 8.320 8.726 -0.406 RESID 4 (F): N 118.110 118.110 116.290 1.820 RESID 4 (F): HA 5.630 5.630 5.185 0.445 RESID 4 (F): C 175.320 175.320 174.494 0.826 RESID 4 (F): CA 55.210 55.210 55.978 -0.768 RESID 4 (F): CB 41.480 41.480 42.091 -0.611 RESID 4 (F): H 8.610 8.610 7.833 0.777 RESID 5 (V): N 121.000 121.000 121.609 -0.609 RESID 5 (V): HA 4.725 4.725 4.834 -0.109 RESID 5 (V): C 174.870 174.870 174.840 0.030 RESID 5 (V): CA 60.620 60.620 61.133 -0.513 RESID 5 (V): CB 34.230 34.230 34.908 -0.678 RESID 5 (V): H 9.300 9.300 8.727 0.573 RESID 6 (K): N 127.520 127.520 129.074 -1.554 RESID 6 (K): HA 5.367 5.367 5.273 0.094 RESID 6 (K): C 177.140 177.140 176.782 0.358 RESID 6 (K): CA 54.520 54.520 55.050 -0.530 RESID 6 (K): CB 35.050 35.050 35.332 -0.282 RESID 6 (K): H 8.820 8.820 8.959 -0.139 RESID 7 (T): N 115.400 115.400 116.173 -0.773 RESID 7 (T): HA 4.970 4.970 4.291 0.679 RESID 7 (T): C 176.910 176.910 176.257 0.653 RESID 7 (T): CA 60.470 60.470 61.641 -1.171 RESID 7 (T): CB 70.630 70.630 69.950 0.680 RESID 7 (T): H 8.730 8.730 8.793 -0.063 RESID 8 (L): N 121.330 121.330 120.957 0.373 RESID 8 (L): HA 4.310 4.310 4.112 0.198 RESID 8 (L): C 178.800 178.800 178.330 0.470 RESID 8 (L): CA 57.580 57.580 57.704 -0.124 RESID 8 (L): CB 41.970 41.970 41.295 0.674 RESID 8 (L): H 9.100 9.100 8.679 0.421 RESID 9 (T): N 105.590 105.590 108.053 -2.463 RESID 9 (T): HA 4.428 4.428 4.350 0.078 RESID 9 (T): C 175.520 175.520 175.130 0.390 RESID 9 (T): CA 61.400 61.400 62.509 -1.109 RESID 9 (T): CB 69.140 69.140 69.114 0.026 RESID 9 (T): H 7.630 7.630 8.005 -0.375 RESID 10 (G): N 108.890 108.890 110.644 -1.754 RESID 10 (G): C 174.070 174.070 173.629 0.441 RESID 10 (G): CA 45.460 45.460 44.605 0.855 RESID 10 (G): H 7.810 7.810 7.630 0.180 RESID 11 (K): N 121.600 121.600 122.271 -0.671 RESID 11 (K): HA 4.361 4.361 4.464 -0.103 RESID 11 (K): C 175.940 175.940 175.439 0.501 RESID 11 (K): CA 56.280 56.280 56.128 0.152 RESID 11 (K): CB 33.200 33.200 33.762 -0.562 RESID 11 (K): H 7.280 7.280 8.243 -0.963 RESID 12 (T): N 120.440 120.440 117.206 3.234 RESID 12 (T): HA 5.046 5.046 5.319 -0.273 RESID 12 (T): C 174.320 174.320 174.251 0.069 RESID 12 (T): CA 62.390 62.390 61.381 1.009 RESID 12 (T): CB 69.910 69.910 71.046 -1.136 RESID 12 (T): H 8.650 8.650 8.307 0.343 RESID 13 (I): N 127.110 127.110 124.212 2.898 RESID 13 (I): HA 4.544 4.544 4.410 0.134 RESID 13 (I): C 175.220 175.220 174.975 0.245 RESID 13 (I): CA 59.980 59.980 60.651 -0.671 RESID 13 (I): CB 40.950 40.950 39.669 1.281 RESID 13 (I): H 9.450 9.450 9.083 0.367 RESID 14 (T): N 121.520 121.520 124.166 -2.646 RESID 14 (T): HA 4.964 4.964 4.496 0.468 RESID 14 (T): C 173.790 173.790 174.121 -0.331 RESID 14 (T): CA 61.940 61.940 63.936 -1.996 RESID 14 (T): CB 69.650 69.650 68.556 1.094 RESID 14 (T): H 8.710 8.710 8.726 -0.016 RESID 15 (L): N 124.800 124.800 128.837 -4.037 RESID 15 (L): HA 4.780 4.780 4.689 0.091 RESID 15 (L): C 174.670 174.670 175.771 -1.101 RESID 15 (L): CA 52.830 52.830 53.879 -1.049 RESID 15 (L): CB 47.070 47.070 43.227 3.843 RESID 15 (L): H 8.710 8.710 7.924 0.786 RESID 16 (E): N 122.160 122.160 124.901 -2.741 RESID 16 (E): HA 4.917 4.917 4.834 0.083 RESID 16 (E): C 175.860 175.860 175.581 0.279 RESID 16 (E): CA 54.820 54.820 55.461 -0.641 RESID 16 (E): CB 29.450 29.450 30.547 -1.097 RESID 16 (E): H 8.140 8.140 8.809 -0.669 RESID 17 (V): N 117.210 117.210 120.252 -3.042 RESID 17 (V): HA 4.714 4.714 4.378 0.336 RESID 17 (V): C 174.160 174.160 175.050 -0.890 RESID 17 (V): CA 58.430 58.430 59.928 -1.498 RESID 17 (V): CB 36.400 36.400 35.181 1.218 RESID 17 (V): H 8.900 8.900 8.266 0.634 RESID 18 (E): N 118.990 118.990 122.953 -3.963 RESID 18 (E): HA 5.079 5.079 4.748 0.331 RESID 18 (E): C 176.160 176.160 176.293 -0.133 RESID 18 (E): CA 52.720 52.720 53.219 -0.499 RESID 18 (E): CB 30.310 30.310 29.936 0.374 RESID 18 (E): H 8.640 8.640 9.515 -0.875 RESID 19 (P): HA 4.141 4.141 4.152 -0.011 RESID 19 (P): C 175.310 175.310 178.495 -3.185 RESID 19 (P): CA 65.470 65.470 65.846 -0.375 RESID 19 (P): CB 31.950 31.950 31.860 0.090 RESID 20 (S): N 103.400 103.400 111.416 -8.016 RESID 20 (S): HA 4.370 4.370 4.162 0.208 RESID 20 (S): C 174.660 174.660 174.611 0.049 RESID 20 (S): CA 57.400 57.400 59.369 -1.969 RESID 20 (S): CB 63.370 63.370 62.766 0.604 RESID 20 (S): H 7.040 7.040 8.189 -1.149 RESID 21 (D): N 123.480 123.480 122.506 0.974 RESID 21 (D): HA 4.695 4.695 4.645 0.050 RESID 21 (D): C 176.360 176.360 175.799 0.561 RESID 21 (D): CA 55.700 55.700 55.264 0.436 RESID 21 (D): CB 40.800 40.800 41.241 -0.441 RESID 21 (D): H 8.030 8.030 7.551 0.479 RESID 22 (T): N 108.800 108.800 115.246 -6.446 RESID 22 (T): HA 4.920 4.920 4.400 0.520 RESID 22 (T): C 176.750 176.750 175.816 0.934 RESID 22 (T): CA 59.690 59.690 62.531 -2.841 RESID 22 (T): CB 71.200 71.200 69.741 1.459 RESID 22 (T): H 7.900 7.900 8.318 -0.418 RESID 23 (I): N 121.190 121.190 123.230 -2.040 RESID 23 (I): HA 3.657 3.657 3.868 -0.211 RESID 23 (I): C 179.040 179.040 177.683 1.357 RESID 23 (I): CA 62.260 62.260 62.712 -0.452 RESID 23 (I): CB 34.350 34.350 36.496 -2.146 RESID 23 (I): H 8.560 8.560 9.086 -0.526 RESID 24 (E): N 120.830 120.830 120.603 0.227 RESID 24 (E): HA 3.917 3.917 4.003 -0.086 RESID 24 (E): C 178.640 178.640 178.587 0.053 RESID 24 (E): CA 60.220 60.220 60.001 0.219 RESID 24 (E): CB 28.280 28.280 29.449 -1.169 RESID 24 (E): H 9.760 9.760 7.985 1.775 RESID 25 (N): N 120.570 120.570 117.750 2.820 RESID 25 (N): HA 4.525 4.525 4.490 0.035 RESID 25 (N): C 178.380 178.380 178.011 0.369 RESID 25 (N): CA 56.060 56.060 55.875 0.185 RESID 25 (N): CB 38.450 38.450 38.122 0.328 RESID 25 (N): H 7.920 7.920 7.502 0.418 RESID 26 (V): N 121.710 121.710 120.341 1.369 RESID 26 (V): HA 3.397 3.397 3.614 -0.217 RESID 26 (V): C 177.950 177.950 178.117 -0.167 RESID 26 (V): CA 67.660 67.660 66.644 1.016 RESID 26 (V): CB 30.840 30.840 31.242 -0.402 RESID 26 (V): H 8.070 8.070 8.094 -0.024 RESID 27 (K): N 118.860 118.860 119.051 -0.191 RESID 27 (K): HA 4.580 4.580 4.266 0.314 RESID 27 (K): C 180.550 180.550 179.144 1.406 RESID 27 (K): CA 59.250 59.250 59.527 -0.277 RESID 27 (K): CB 33.730 33.730 32.202 1.528 RESID 27 (K): H 8.560 8.560 8.002 0.558 RESID 28 (A): N 123.440 123.440 122.372 1.068 RESID 28 (A): HA 4.160 4.160 4.024 0.136 RESID 28 (A): C 180.300 180.300 179.086 1.214 RESID 28 (A): CA 55.370 55.370 55.272 0.098 RESID 28 (A): CB 17.710 17.710 18.265 -0.555 RESID 28 (A): H 8.060 8.060 7.911 0.149 RESID 29 (K): N 119.940 119.940 119.515 0.425 RESID 29 (K): HA 4.207 4.207 4.059 0.148 RESID 29 (K): C 180.320 180.320 178.994 1.326 RESID 29 (K): CA 59.650 59.650 59.355 0.295 RESID 29 (K): CB 33.290 33.290 32.401 0.889 RESID 29 (K): H 7.850 7.850 7.538 0.312 RESID 30 (I): N 121.080 121.080 120.239 0.841 RESID 30 (I): HA 3.507 3.507 3.569 -0.062 RESID 30 (I): C 178.310 178.310 177.510 0.800 RESID 30 (I): CA 66.150 66.150 65.605 0.545 RESID 30 (I): CB 36.800 36.800 37.203 -0.403 RESID 30 (I): H 8.280 8.280 8.543 -0.263 RESID 31 (Q): N 123.490 123.490 119.772 3.718 RESID 31 (Q): HA 3.829 3.829 4.089 -0.260 RESID 31 (Q): C 178.890 178.890 178.568 0.322 RESID 31 (Q): CA 60.000 60.000 58.803 1.198 RESID 31 (Q): CB 27.720 27.720 28.628 -0.908 RESID 31 (Q): H 8.580 8.580 8.228 0.352 RESID 32 (D): N 119.360 119.360 121.131 -1.771 RESID 32 (D): HA 4.354 4.354 4.364 -0.010 RESID 32 (D): C 177.250 177.250 177.790 -0.540 RESID 32 (D): CA 57.190 57.190 57.124 0.066 RESID 32 (D): CB 40.580 40.580 40.781 -0.201 RESID 32 (D): H 8.010 8.010 8.247 -0.237 RESID 33 (K): N 115.130 115.130 118.397 -3.267 RESID 33 (K): HA 4.337 4.337 4.309 0.028 RESID 33 (K): C 177.870 177.870 178.696 -0.826 RESID 33 (K): CA 58.050 58.050 57.856 0.194 RESID 33 (K): CB 34.170 34.170 33.150 1.020 RESID 33 (K): H 7.430 7.430 7.550 -0.120 RESID 34 (E): N 113.870 113.870 115.421 -1.551 RESID 34 (E): HA 4.625 4.625 4.455 0.170 RESID 34 (E): C 177.840 177.840 177.444 0.396 RESID 34 (E): CA 55.170 55.170 55.817 -0.647 RESID 34 (E): CB 32.660 32.660 31.192 1.468 RESID 34 (E): H 8.740 8.740 8.279 0.461 RESID 35 (G): N 108.650 108.650 109.388 -0.738 RESID 35 (G): C 173.960 173.960 174.476 -0.516 RESID 35 (G): CA 46.080 46.080 46.029 0.052 RESID 35 (G): H 8.530 8.530 8.221 0.309 RESID 36 (I): N 119.880 119.880 118.819 1.061 RESID 36 (I): HA 4.445 4.445 4.384 0.061 RESID 36 (I): C 173.590 173.590 174.248 -0.658 RESID 36 (I): CA 57.750 57.750 58.063 -0.313 RESID 36 (I): CB 40.580 40.580 37.993 2.587 RESID 36 (I): H 6.150 6.150 7.605 -1.455 RESID 37 (P): HA 4.634 4.634 4.954 -0.320 RESID 37 (P): C 176.940 176.940 176.404 0.536 RESID 37 (P): CA 61.660 61.660 61.000 0.660 RESID 37 (P): CB 31.850 31.850 31.074 0.776 RESID 38 (P): HA 4.117 4.117 4.037 0.080 RESID 38 (P): C 178.320 178.320 178.406 -0.086 RESID 38 (P): CA 66.260 66.260 66.248 0.012 RESID 38 (P): CB 32.890 32.890 31.770 1.120 RESID 39 (D): N 113.380 113.380 114.943 -1.563 RESID 39 (D): HA 4.430 4.430 4.260 0.170 RESID 39 (D): C 177.090 177.090 177.753 -0.663 RESID 39 (D): CA 55.640 55.640 56.729 -1.089 RESID 39 (D): CB 39.540 39.540 40.472 -0.932 RESID 39 (D): H 8.550 8.550 8.659 -0.109 RESID 40 (Q): N 116.780 116.780 116.360 0.420 RESID 40 (Q): HA 4.464 4.464 4.248 0.216 RESID 40 (Q): C 175.380 175.380 176.659 -1.279 RESID 40 (Q): CA 55.640 55.640 56.186 -0.546 RESID 40 (Q): CB 30.140 30.140 29.198 0.942 RESID 40 (Q): H 7.820 7.820 7.905 -0.085 RESID 41 (Q): N 117.720 117.720 118.996 -1.276 RESID 41 (Q): HA 4.244 4.244 4.320 -0.076 RESID 41 (Q): C 176.300 176.300 174.990 1.310 RESID 41 (Q): CA 56.470 56.470 56.420 0.050 RESID 41 (Q): CB 31.650 31.650 29.917 1.733 RESID 41 (Q): H 7.480 7.480 7.639 -0.159 RESID 42 (R): N 122.680 122.680 123.107 -0.427 RESID 42 (R): HA 4.500 4.500 4.596 -0.096 RESID 42 (R): C 174.050 174.050 173.788 0.262 RESID 42 (R): CA 55.050 55.050 54.836 0.214 RESID 42 (R): CB 31.750 31.750 32.625 -0.875 RESID 42 (R): H 8.530 8.530 8.293 0.237 RESID 43 (L): N 124.040 124.040 128.184 -4.144 RESID 43 (L): C 175.290 175.290 175.643 -0.353 RESID 43 (L): CA 52.980 52.980 53.645 -0.665 RESID 43 (L): CB 45.790 45.790 43.031 2.759 RESID 43 (L): H 8.820 8.820 8.779 0.041 RESID 44 (I): N 121.920 121.920 122.660 -0.740 RESID 44 (I): HA 4.992 4.992 4.967 0.025 RESID 44 (I): C 176.060 176.060 174.488 1.572 RESID 44 (I): CA 58.980 58.980 59.879 -0.899 RESID 44 (I): CB 41.420 41.420 40.870 0.550 RESID 44 (I): H 9.030 9.030 8.185 0.845 RESID 45 (F): N 125.390 125.390 127.574 -2.184 RESID 45 (F): HA 5.045 5.045 4.957 0.088 RESID 45 (F): C 174.470 174.470 174.073 0.397 RESID 45 (F): CA 57.020 57.020 56.610 0.410 RESID 45 (F): CB 43.760 43.760 42.969 0.791 RESID 45 (F): H 8.830 8.830 9.179 -0.349 RESID 46 (A): N 132.200 132.200 129.714 2.486 RESID 46 (A): HA 3.690 3.690 3.611 0.079 RESID 46 (A): C 177.290 177.290 177.885 -0.595 RESID 46 (A): CA 52.540 52.540 52.055 0.485 RESID 46 (A): CB 16.570 16.570 16.365 0.205 RESID 46 (A): H 8.810 8.810 8.462 0.348 RESID 47 (G): N 102.340 102.340 104.295 -1.955 RESID 47 (G): C 173.810 173.810 174.331 -0.521 RESID 47 (G): CA 45.350 45.350 45.122 0.228 RESID 47 (G): H 8.130 8.130 8.505 -0.375 RESID 48 (K): N 121.570 121.570 121.032 0.538 RESID 48 (K): HA 4.622 4.622 4.584 0.038 RESID 48 (K): C 174.700 174.700 175.509 -0.809 RESID 48 (K): CA 54.550 54.550 55.011 -0.461 RESID 48 (K): CB 34.530 34.530 34.580 -0.050 RESID 48 (K): H 7.980 7.980 7.856 0.124 RESID 49 (Q): N 122.410 122.410 123.010 -0.600 RESID 49 (Q): HA 4.560 4.560 4.861 -0.301 RESID 49 (Q): C 175.670 175.670 175.510 0.160 RESID 49 (Q): CA 55.740 55.740 55.358 0.382 RESID 49 (Q): CB 29.000 29.000 29.988 -0.988 RESID 49 (Q): H 8.600 8.600 8.582 0.018 RESID 50 (L): N 125.520 125.520 127.959 -2.439 RESID 50 (L): HA 4.090 4.090 4.085 0.005 RESID 50 (L): C 176.660 176.660 175.685 0.975 RESID 50 (L): CA 54.240 54.240 53.645 0.595 RESID 50 (L): CB 41.570 41.570 41.734 -0.164 RESID 50 (L): H 8.530 8.530 8.121 0.409 RESID 51 (E): N 122.940 122.940 123.733 -0.793 RESID 51 (E): HA 4.488 4.488 4.387 0.101 RESID 51 (E): C 175.870 175.870 176.985 -1.115 RESID 51 (E): CA 55.960 55.960 55.362 0.598 RESID 51 (E): CB 31.570 31.570 30.445 1.125 RESID 51 (E): H 8.400 8.400 7.830 0.570 RESID 52 (D): N 120.030 120.030 124.690 -4.660 RESID 52 (D): HA 4.359 4.359 4.484 -0.125 RESID 52 (D): C 177.330 177.330 177.750 -0.420 RESID 52 (D): CA 56.960 56.960 56.870 0.090 RESID 52 (D): CB 40.850 40.850 40.974 -0.124 RESID 52 (D): H 8.160 8.160 8.756 -0.596 RESID 53 (G): N 106.660 106.660 106.847 -0.187 RESID 53 (G): C 174.870 174.870 174.221 0.649 RESID 53 (G): CA 45.170 45.170 45.288 -0.118 RESID 53 (G): H 9.390 9.390 8.525 0.865 RESID 54 (R): N 119.050 119.050 119.342 -0.292 RESID 54 (R): HA 4.695 4.695 4.638 0.057 RESID 54 (R): C 175.350 175.350 175.387 -0.037 RESID 54 (R): CA 54.390 54.390 53.482 0.908 RESID 54 (R): CB 32.650 32.650 33.197 -0.547 RESID 54 (R): H 7.460 7.460 7.205 0.255 RESID 55 (T): N 108.400 108.400 111.882 -3.482 RESID 55 (T): HA 5.240 5.240 4.895 0.345 RESID 55 (T): C 176.560 176.560 176.420 0.140 RESID 55 (T): CA 59.690 59.690 60.215 -0.525 RESID 55 (T): CB 72.260 72.260 70.890 1.370 RESID 55 (T): H 8.730 8.730 9.026 -0.296 RESID 56 (L): N 117.920 117.920 121.301 -3.381 RESID 56 (L): HA 4.060 4.060 3.853 0.207 RESID 56 (L): C 180.810 180.810 178.776 2.034 RESID 56 (L): CA 58.710 58.710 58.727 -0.017 RESID 56 (L): CB 40.370 40.370 41.314 -0.944 RESID 56 (L): H 8.140 8.140 8.262 -0.122 RESID 57 (S): N 113.330 113.330 115.502 -2.172 RESID 57 (S): HA 4.370 4.370 3.988 0.382 RESID 57 (S): C 178.310 178.310 176.940 1.370 RESID 57 (S): CA 61.080 61.080 62.129 -1.049 RESID 57 (S): CB 62.530 62.530 62.596 -0.066 RESID 57 (S): H 8.470 8.470 7.995 0.475 RESID 58 (D): N 124.190 124.190 122.004 2.186 RESID 58 (D): HA 4.296 4.296 4.296 0.000 RESID 58 (D): C 177.400 177.400 177.464 -0.064 RESID 58 (D): CA 57.180 57.180 56.579 0.601 RESID 58 (D): CB 40.100 40.100 40.461 -0.361 RESID 58 (D): H 7.930 7.930 7.986 -0.056 RESID 59 (Y): N 115.510 115.510 116.251 -0.741 RESID 59 (Y): HA 4.670 4.670 4.607 0.063 RESID 59 (Y): C 174.700 174.700 175.173 -0.473 RESID 59 (Y): CA 58.250 58.250 56.487 1.763 RESID 59 (Y): CB 40.070 40.070 37.816 2.254 RESID 59 (Y): H 7.250 7.250 7.350 -0.100 RESID 60 (N): N 115.900 115.900 117.547 -1.647 RESID 60 (N): HA 4.355 4.355 4.324 0.031 RESID 60 (N): C 174.340 174.340 174.376 -0.036 RESID 60 (N): CA 54.120 54.120 54.558 -0.438 RESID 60 (N): CB 37.410 37.410 37.510 -0.100 RESID 60 (N): H 8.150 8.150 8.093 0.057 RESID 61 (I): N 118.600 118.600 119.085 -0.485 RESID 61 (I): HA 3.393 3.393 3.679 -0.286 RESID 61 (I): C 174.610 174.610 175.396 -0.786 RESID 61 (I): CA 62.420 62.420 61.721 0.699 RESID 61 (I): CB 36.740 36.740 37.140 -0.400 RESID 61 (I): H 7.250 7.250 8.158 -0.908 RESID 62 (Q): N 124.740 124.740 126.089 -1.349 RESID 62 (Q): HA 4.506 4.506 4.509 -0.003 RESID 62 (Q): C 175.970 175.970 176.162 -0.192 RESID 62 (Q): CA 53.660 53.660 53.837 -0.177 RESID 62 (Q): CB 31.650 31.650 31.566 0.084 RESID 62 (Q): H 7.610 7.610 8.011 -0.401 RESID 63 (K): N 120.300 120.300 124.525 -4.225 RESID 63 (K): HA 4.001 4.001 3.827 0.174 RESID 63 (K): C 175.810 175.810 176.959 -1.149 RESID 63 (K): CA 57.790 57.790 58.016 -0.225 RESID 63 (K): CB 32.650 32.650 31.254 1.396 RESID 63 (K): H 8.490 8.490 8.727 -0.237 RESID 64 (E): N 113.950 113.950 120.186 -6.236 RESID 64 (E): HA 3.465 3.465 3.639 -0.173 RESID 64 (E): C 175.250 175.250 175.400 -0.150 RESID 64 (E): CA 57.890 57.890 57.584 0.305 RESID 64 (E): CB 25.900 25.900 28.071 -2.171 RESID 64 (E): H 9.280 9.280 8.470 0.810 RESID 65 (S): N 114.730 114.730 115.164 -0.434 RESID 65 (S): HA 4.640 4.640 4.392 0.248 RESID 65 (S): C 172.160 172.160 174.108 -1.948 RESID 65 (S): CA 60.890 60.890 60.449 0.441 RESID 65 (S): CB 64.910 64.910 63.960 0.950 RESID 65 (S): H 7.670 7.670 7.951 -0.281 RESID 66 (T): N 117.110 117.110 118.291 -1.181 RESID 66 (T): HA 5.270 5.270 5.186 0.084 RESID 66 (T): C 173.950 173.950 174.159 -0.209 RESID 66 (T): CA 62.340 62.340 61.921 0.419 RESID 66 (T): CB 70.080 70.080 70.638 -0.558 RESID 66 (T): H 8.730 8.730 8.291 0.439 RESID 67 (L): N 127.110 127.110 125.744 1.366 RESID 67 (L): HA 5.060 5.060 5.383 -0.323 RESID 67 (L): C 175.770 175.770 175.554 0.216 RESID 67 (L): CA 53.900 53.900 53.178 0.722 RESID 67 (L): CB 44.260 44.260 44.781 -0.521 RESID 67 (L): H 9.410 9.410 8.972 0.438 RESID 68 (H): N 118.380 118.380 119.499 -1.119 RESID 68 (H): HA 5.240 5.240 5.661 -0.421 RESID 68 (H): C 173.150 173.150 174.392 -1.242 RESID 68 (H): CA 55.000 55.000 53.804 1.196 RESID 68 (H): CB 30.530 30.530 33.465 -2.935 RESID 68 (H): H 9.230 9.230 8.683 0.547 RESID 69 (L): N 124.460 124.460 121.004 3.456 RESID 69 (L): HA 5.190 5.190 5.149 0.041 RESID 69 (L): C 175.270 175.270 174.066 1.204 RESID 69 (L): CA 53.890 53.890 54.644 -0.754 RESID 69 (L): CB 44.380 44.380 45.711 -1.331 RESID 69 (L): H 8.340 8.340 7.419 0.921 RESID 70 (V): N 126.940 126.940 125.050 1.890 RESID 70 (V): HA 4.350 4.350 4.410 -0.060 RESID 70 (V): C 174.000 174.000 174.645 -0.645 RESID 70 (V): CA 60.800 60.800 59.946 0.854 RESID 70 (V): CB 34.910 34.910 34.335 0.575 RESID 70 (V): H 9.200 9.200 8.647 0.553 RESID 71 (L): N 123.130 123.130 125.623 -2.493 RESID 71 (L): HA 5.060 5.060 4.567 0.493 RESID 71 (L): C 177.830 177.830 177.525 0.305 RESID 71 (L): CA 53.940 53.940 54.541 -0.601 RESID 71 (L): CB 42.850 42.850 42.797 0.053 RESID 71 (L): H 8.120 8.120 8.545 -0.425 RESID 72 (R): N 123.490 123.490 123.592 -0.102 RESID 72 (R): HA 4.301 4.301 4.271 0.030 RESID 72 (R): C 175.350 175.350 175.122 0.228 RESID 72 (R): CA 55.610 55.610 56.446 -0.836 RESID 72 (R): CB 31.350 31.350 30.790 0.560 RESID 72 (R): H 8.580 8.580 8.377 0.203 N HA C CA CB H RESID 3 (I): -1.759 -0.119 -1.180 0.489 0.869 -0.406 RESID 4 (F): 1.820 0.445 0.826 -0.768 -0.611 0.777 RESID 5 (V): -0.609 -0.109 0.030 -0.513 -0.678 0.573 RESID 6 (K): -1.554 0.094 0.358 -0.530 -0.282 -0.139 RESID 7 (T): -0.773 0.679 0.653 -1.171 0.680 -0.063 RESID 8 (L): 0.373 0.198 0.470 -0.124 0.674 0.421 RESID 9 (T): -2.463 0.078 0.390 -1.109 0.026 -0.375 RESID 10 (G): -1.754 ----- 0.441 0.855 ----- 0.180 RESID 11 (K): -0.671 -0.103 0.501 0.152 -0.562 -0.963 RESID 12 (T): 3.234 -0.273 0.069 1.009 -1.136 0.343 RESID 13 (I): 2.898 0.134 0.245 -0.671 1.281 0.367 RESID 14 (T): -2.646 0.468 -0.331 -1.996 1.094 -0.016 RESID 15 (L): -4.037 0.091 -1.101 -1.049 3.843 0.786 RESID 16 (E): -2.741 0.083 0.279 -0.641 -1.097 -0.669 RESID 17 (V): -3.042 0.336 -0.890 -1.498 1.218 0.634 RESID 18 (E): -3.963 0.331 -0.133 -0.499 0.374 -0.875 RESID 19 (P): ----- -0.011 -3.185 -0.375 0.090 ----- RESID 20 (S): -8.016 0.208 0.049 -1.969 0.604 -1.149 RESID 21 (D): 0.974 0.050 0.561 0.436 -0.441 0.479 RESID 22 (T): -6.446 0.520 0.934 -2.841 1.459 -0.418 RESID 23 (I): -2.040 -0.211 1.357 -0.452 -2.146 -0.526 RESID 24 (E): 0.227 -0.086 0.053 0.219 -1.169 1.775 RESID 25 (N): 2.820 0.035 0.369 0.185 0.328 0.418 RESID 26 (V): 1.369 -0.217 -0.167 1.016 -0.402 -0.024 RESID 27 (K): -0.191 0.314 1.406 -0.277 1.528 0.558 RESID 28 (A): 1.068 0.136 1.214 0.098 -0.555 0.149 RESID 29 (K): 0.425 0.148 1.326 0.295 0.889 0.312 RESID 30 (I): 0.841 -0.062 0.800 0.545 -0.403 -0.263 RESID 31 (Q): 3.718 -0.260 0.322 1.198 -0.908 0.352 RESID 32 (D): -1.771 -0.010 -0.540 0.066 -0.201 -0.237 RESID 33 (K): -3.267 0.028 -0.826 0.194 1.020 -0.120 RESID 34 (E): -1.551 0.170 0.396 -0.647 1.468 0.461 RESID 35 (G): -0.738 ----- -0.516 0.052 ----- 0.309 RESID 36 (I): 1.061 0.061 -0.658 -0.313 2.587 -1.455 RESID 37 (P): ----- -0.320 0.536 0.660 0.776 ----- RESID 38 (P): ----- 0.080 -0.086 0.012 1.120 ----- RESID 39 (D): -1.563 0.170 -0.663 -1.089 -0.932 -0.109 RESID 40 (Q): 0.420 0.216 -1.279 -0.546 0.942 -0.085 RESID 41 (Q): -1.276 -0.076 1.310 0.050 1.733 -0.159 RESID 42 (R): -0.427 -0.096 0.262 0.214 -0.875 0.237 RESID 43 (L): -4.144 ----- -0.353 -0.665 2.759 0.041 RESID 44 (I): -0.740 0.025 1.572 -0.899 0.550 0.845 RESID 45 (F): -2.184 0.088 0.397 0.410 0.791 -0.349 RESID 46 (A): 2.486 0.079 -0.595 0.485 0.205 0.348 RESID 47 (G): -1.955 ----- -0.521 0.228 ----- -0.375 RESID 48 (K): 0.538 0.038 -0.809 -0.461 -0.050 0.124 RESID 49 (Q): -0.600 -0.301 0.160 0.382 -0.988 0.018 RESID 50 (L): -2.439 0.005 0.975 0.595 -0.164 0.409 RESID 51 (E): -0.793 0.101 -1.115 0.598 1.125 0.570 RESID 52 (D): -4.660 -0.125 -0.420 0.090 -0.124 -0.596 RESID 53 (G): -0.187 ----- 0.649 -0.118 ----- 0.865 RESID 54 (R): -0.292 0.057 -0.037 0.908 -0.547 0.255 RESID 55 (T): -3.482 0.345 0.140 -0.525 1.370 -0.296 RESID 56 (L): -3.381 0.207 2.034 -0.017 -0.944 -0.122 RESID 57 (S): -2.172 0.382 1.370 -1.049 -0.066 0.475 RESID 58 (D): 2.186 0.000 -0.064 0.601 -0.361 -0.056 RESID 59 (Y): -0.741 0.063 -0.473 1.763 2.254 -0.100 RESID 60 (N): -1.647 0.031 -0.036 -0.438 -0.100 0.057 RESID 61 (I): -0.485 -0.286 -0.786 0.699 -0.400 -0.908 RESID 62 (Q): -1.349 -0.003 -0.192 -0.177 0.084 -0.401 RESID 63 (K): -4.225 0.174 -1.149 -0.225 1.396 -0.237 RESID 64 (E): -6.236 -0.173 -0.150 0.305 -2.171 0.810 RESID 65 (S): -0.434 0.248 -1.948 0.441 0.950 -0.281 RESID 66 (T): -1.181 0.084 -0.209 0.419 -0.558 0.439 RESID 67 (L): 1.366 -0.323 0.216 0.722 -0.521 0.438 RESID 68 (H): -1.119 -0.421 -1.242 1.196 -2.935 0.547 RESID 69 (L): 3.456 0.041 1.204 -0.754 -1.331 0.921 RESID 70 (V): 1.890 -0.060 -0.645 0.854 0.575 0.553 RESID 71 (L): -2.493 0.493 0.305 -0.601 0.053 -0.425 RESID 72 (R): -0.102 0.030 0.228 -0.836 0.560 0.203 DATA CS_STAT_INFO N RMS: 2.607 ppm Count: 68 Average Difference: 0.913 +/- 2.460 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 74 Average Difference: -0.088 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.881 ppm Count: 71 Average Difference: -0.047 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 0.808 ppm Count: 71 Average Difference: 0.100 +/- 0.807 ppm DATA CS_STAT_INFO CB RMS: 1.199 ppm Count: 67 Average Difference: -0.180 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 68 Average Difference: -0.084 +/- 0.555 ppm ############################################################################ For conformer 134: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 126.725 -3.505 RESID 2 (Q): HA 5.249 5.249 4.834 0.415 RESID 2 (Q): C 175.920 175.920 174.829 1.091 RESID 2 (Q): CA 55.080 55.080 55.956 -0.876 RESID 2 (Q): CB 30.760 30.760 30.034 0.727 RESID 2 (Q): H 8.900 8.900 8.536 0.364 RESID 3 (I): N 115.340 115.340 118.303 -2.963 RESID 3 (I): HA 4.213 4.213 4.067 0.146 RESID 3 (I): C 172.450 172.450 172.780 -0.330 RESID 3 (I): CA 59.570 59.570 59.410 0.160 RESID 3 (I): CB 42.210 42.210 41.637 0.573 RESID 3 (I): H 8.320 8.320 8.729 -0.409 RESID 4 (F): N 118.110 118.110 119.425 -1.315 RESID 4 (F): HA 5.630 5.630 5.483 0.147 RESID 4 (F): C 175.320 175.320 175.512 -0.192 RESID 4 (F): CA 55.210 55.210 55.697 -0.487 RESID 4 (F): CB 41.480 41.480 41.663 -0.183 RESID 4 (F): H 8.610 8.610 7.779 0.831 RESID 5 (V): N 121.000 121.000 121.518 -0.518 RESID 5 (V): HA 4.725 4.725 5.199 -0.474 RESID 5 (V): C 174.870 174.870 174.608 0.262 RESID 5 (V): CA 60.620 60.620 60.993 -0.373 RESID 5 (V): CB 34.230 34.230 34.554 -0.325 RESID 5 (V): H 9.300 9.300 9.026 0.274 RESID 6 (K): N 127.520 127.520 126.701 0.819 RESID 6 (K): HA 5.367 5.367 5.457 -0.090 RESID 6 (K): C 177.140 177.140 175.985 1.155 RESID 6 (K): CA 54.520 54.520 54.132 0.388 RESID 6 (K): CB 35.050 35.050 36.403 -1.353 RESID 6 (K): H 8.820 8.820 9.100 -0.280 RESID 7 (T): N 115.400 115.400 116.407 -1.007 RESID 7 (T): HA 4.970 4.970 4.529 0.441 RESID 7 (T): C 176.910 176.910 175.851 1.059 RESID 7 (T): CA 60.470 60.470 60.741 -0.271 RESID 7 (T): CB 70.630 70.630 70.704 -0.074 RESID 7 (T): H 8.730 8.730 8.560 0.170 RESID 8 (L): N 121.330 121.330 123.723 -2.393 RESID 8 (L): HA 4.310 4.310 4.412 -0.102 RESID 8 (L): C 178.800 178.800 177.798 1.002 RESID 8 (L): CA 57.580 57.580 56.786 0.794 RESID 8 (L): CB 41.970 41.970 42.205 -0.235 RESID 8 (L): H 9.100 9.100 8.535 0.565 RESID 9 (T): N 105.590 105.590 108.139 -2.549 RESID 9 (T): HA 4.428 4.428 4.268 0.160 RESID 9 (T): C 175.520 175.520 175.517 0.003 RESID 9 (T): CA 61.400 61.400 62.151 -0.751 RESID 9 (T): CB 69.140 69.140 68.500 0.640 RESID 9 (T): H 7.630 7.630 7.754 -0.124 RESID 10 (G): N 108.890 108.890 111.122 -2.232 RESID 10 (G): C 174.070 174.070 173.653 0.417 RESID 10 (G): CA 45.460 45.460 44.859 0.601 RESID 10 (G): H 7.810 7.810 7.837 -0.027 RESID 11 (K): N 121.600 121.600 122.065 -0.465 RESID 11 (K): HA 4.361 4.361 4.348 0.013 RESID 11 (K): C 175.940 175.940 175.409 0.531 RESID 11 (K): CA 56.280 56.280 56.240 0.040 RESID 11 (K): CB 33.200 33.200 33.689 -0.489 RESID 11 (K): H 7.280 7.280 7.578 -0.298 RESID 12 (T): N 120.440 120.440 118.112 2.328 RESID 12 (T): HA 5.046 5.046 5.159 -0.113 RESID 12 (T): C 174.320 174.320 174.051 0.269 RESID 12 (T): CA 62.390 62.390 61.206 1.183 RESID 12 (T): CB 69.910 69.910 70.566 -0.656 RESID 12 (T): H 8.650 8.650 8.299 0.351 RESID 13 (I): N 127.110 127.110 127.908 -0.798 RESID 13 (I): HA 4.544 4.544 4.512 0.032 RESID 13 (I): C 175.220 175.220 175.145 0.075 RESID 13 (I): CA 59.980 59.980 60.425 -0.445 RESID 13 (I): CB 40.950 40.950 39.717 1.233 RESID 13 (I): H 9.450 9.450 9.313 0.137 RESID 14 (T): N 121.520 121.520 123.505 -1.985 RESID 14 (T): HA 4.964 4.964 5.014 -0.050 RESID 14 (T): C 173.790 173.790 173.602 0.188 RESID 14 (T): CA 61.940 61.940 62.208 -0.268 RESID 14 (T): CB 69.650 69.650 70.176 -0.526 RESID 14 (T): H 8.710 8.710 8.562 0.148 RESID 15 (L): N 124.800 124.800 128.174 -3.374 RESID 15 (L): HA 4.780 4.780 4.680 0.100 RESID 15 (L): C 174.670 174.670 174.304 0.366 RESID 15 (L): CA 52.830 52.830 53.931 -1.101 RESID 15 (L): CB 47.070 47.070 46.445 0.625 RESID 15 (L): H 8.710 8.710 9.055 -0.345 RESID 16 (E): N 122.160 122.160 125.854 -3.694 RESID 16 (E): HA 4.917 4.917 4.455 0.462 RESID 16 (E): C 175.860 175.860 175.217 0.643 RESID 16 (E): CA 54.820 54.820 54.807 0.013 RESID 16 (E): CB 29.450 29.450 29.532 -0.082 RESID 16 (E): H 8.140 8.140 8.544 -0.404 RESID 17 (V): N 117.210 117.210 122.013 -4.803 RESID 17 (V): HA 4.714 4.714 4.434 0.280 RESID 17 (V): C 174.160 174.160 175.157 -0.997 RESID 17 (V): CA 58.430 58.430 59.132 -0.702 RESID 17 (V): CB 36.400 36.400 34.808 1.592 RESID 17 (V): H 8.900 8.900 8.113 0.787 RESID 18 (E): N 118.990 118.990 119.750 -0.760 RESID 18 (E): HA 5.079 5.079 4.804 0.275 RESID 18 (E): C 176.160 176.160 175.814 0.346 RESID 18 (E): CA 52.720 52.720 53.010 -0.290 RESID 18 (E): CB 30.310 30.310 30.992 -0.682 RESID 18 (E): H 8.640 8.640 8.137 0.503 RESID 19 (P): HA 4.141 4.141 4.191 -0.050 RESID 19 (P): C 175.310 175.310 178.090 -2.780 RESID 19 (P): CA 65.470 65.470 65.715 -0.245 RESID 19 (P): CB 31.950 31.950 32.048 -0.098 RESID 20 (S): N 103.400 103.400 109.732 -6.332 RESID 20 (S): HA 4.370 4.370 4.208 0.162 RESID 20 (S): C 174.660 174.660 174.972 -0.312 RESID 20 (S): CA 57.400 57.400 58.946 -1.546 RESID 20 (S): CB 63.370 63.370 62.722 0.648 RESID 20 (S): H 7.040 7.040 7.979 -0.939 RESID 21 (D): N 123.480 123.480 124.751 -1.271 RESID 21 (D): HA 4.695 4.695 4.556 0.139 RESID 21 (D): C 176.360 176.360 175.902 0.458 RESID 21 (D): CA 55.700 55.700 55.679 0.021 RESID 21 (D): CB 40.800 40.800 41.783 -0.984 RESID 21 (D): H 8.030 8.030 7.653 0.377 RESID 22 (T): N 108.800 108.800 116.200 -7.400 RESID 22 (T): HA 4.920 4.920 4.562 0.358 RESID 22 (T): C 176.750 176.750 175.853 0.897 RESID 22 (T): CA 59.690 59.690 61.456 -1.766 RESID 22 (T): CB 71.200 71.200 70.068 1.132 RESID 22 (T): H 7.900 7.900 8.187 -0.287 RESID 23 (I): N 121.190 121.190 122.963 -1.773 RESID 23 (I): HA 3.657 3.657 3.818 -0.161 RESID 23 (I): C 179.040 179.040 177.802 1.238 RESID 23 (I): CA 62.260 62.260 61.361 0.899 RESID 23 (I): CB 34.350 34.350 36.192 -1.842 RESID 23 (I): H 8.560 8.560 8.989 -0.429 RESID 24 (E): N 120.830 120.830 120.996 -0.166 RESID 24 (E): HA 3.917 3.917 3.850 0.067 RESID 24 (E): C 178.640 178.640 178.493 0.147 RESID 24 (E): CA 60.220 60.220 60.297 -0.077 RESID 24 (E): CB 28.280 28.280 29.471 -1.192 RESID 24 (E): H 9.760 9.760 8.646 1.114 RESID 25 (N): N 120.570 120.570 116.688 3.882 RESID 25 (N): HA 4.525 4.525 4.535 -0.010 RESID 25 (N): C 178.380 178.380 177.953 0.427 RESID 25 (N): CA 56.060 56.060 55.960 0.100 RESID 25 (N): CB 38.450 38.450 38.376 0.074 RESID 25 (N): H 7.920 7.920 7.424 0.496 RESID 26 (V): N 121.710 121.710 121.207 0.503 RESID 26 (V): HA 3.397 3.397 3.508 -0.111 RESID 26 (V): C 177.950 177.950 177.882 0.068 RESID 26 (V): CA 67.660 67.660 67.096 0.564 RESID 26 (V): CB 30.840 30.840 31.522 -0.682 RESID 26 (V): H 8.070 8.070 7.874 0.196 RESID 27 (K): N 118.860 118.860 119.415 -0.555 RESID 27 (K): HA 4.580 4.580 4.137 0.443 RESID 27 (K): C 180.550 180.550 179.089 1.461 RESID 27 (K): CA 59.250 59.250 59.548 -0.298 RESID 27 (K): CB 33.730 33.730 32.185 1.545 RESID 27 (K): H 8.560 8.560 8.179 0.381 RESID 28 (A): N 123.440 123.440 122.768 0.672 RESID 28 (A): HA 4.160 4.160 4.000 0.160 RESID 28 (A): C 180.300 180.300 179.073 1.227 RESID 28 (A): CA 55.370 55.370 55.344 0.026 RESID 28 (A): CB 17.710 17.710 18.338 -0.628 RESID 28 (A): H 8.060 8.060 8.109 -0.049 RESID 29 (K): N 119.940 119.940 119.545 0.395 RESID 29 (K): HA 4.207 4.207 3.988 0.219 RESID 29 (K): C 180.320 180.320 179.498 0.822 RESID 29 (K): CA 59.650 59.650 59.420 0.230 RESID 29 (K): CB 33.290 33.290 32.309 0.981 RESID 29 (K): H 7.850 7.850 7.524 0.326 RESID 30 (I): N 121.080 121.080 120.051 1.029 RESID 30 (I): HA 3.507 3.507 3.556 -0.049 RESID 30 (I): C 178.310 178.310 177.466 0.844 RESID 30 (I): CA 66.150 66.150 65.456 0.695 RESID 30 (I): CB 36.800 36.800 37.766 -0.966 RESID 30 (I): H 8.280 8.280 8.314 -0.034 RESID 31 (Q): N 123.490 123.490 120.332 3.158 RESID 31 (Q): HA 3.829 3.829 3.907 -0.078 RESID 31 (Q): C 178.890 178.890 178.164 0.726 RESID 31 (Q): CA 60.000 60.000 58.987 1.013 RESID 31 (Q): CB 27.720 27.720 28.582 -0.862 RESID 31 (Q): H 8.580 8.580 8.029 0.551 RESID 32 (D): N 119.360 119.360 117.763 1.597 RESID 32 (D): HA 4.354 4.354 4.514 -0.160 RESID 32 (D): C 177.250 177.250 177.173 0.077 RESID 32 (D): CA 57.190 57.190 56.250 0.940 RESID 32 (D): CB 40.580 40.580 40.681 -0.101 RESID 32 (D): H 8.010 8.010 8.558 -0.548 RESID 33 (K): N 115.130 115.130 118.975 -3.845 RESID 33 (K): HA 4.337 4.337 4.321 0.016 RESID 33 (K): C 177.870 177.870 177.980 -0.110 RESID 33 (K): CA 58.050 58.050 57.881 0.169 RESID 33 (K): CB 34.170 34.170 33.909 0.261 RESID 33 (K): H 7.430 7.430 7.302 0.128 RESID 34 (E): N 113.870 113.870 117.157 -3.287 RESID 34 (E): HA 4.625 4.625 4.390 0.235 RESID 34 (E): C 177.840 177.840 177.816 0.024 RESID 34 (E): CA 55.170 55.170 56.447 -1.277 RESID 34 (E): CB 32.660 32.660 30.274 2.386 RESID 34 (E): H 8.740 8.740 8.112 0.628 RESID 35 (G): N 108.650 108.650 109.532 -0.882 RESID 35 (G): C 173.960 173.960 174.287 -0.327 RESID 35 (G): CA 46.080 46.080 45.821 0.259 RESID 35 (G): H 8.530 8.530 8.175 0.355 RESID 36 (I): N 119.880 119.880 121.650 -1.770 RESID 36 (I): HA 4.445 4.445 4.239 0.206 RESID 36 (I): C 173.590 173.590 174.351 -0.761 RESID 36 (I): CA 57.750 57.750 57.982 -0.232 RESID 36 (I): CB 40.580 40.580 38.549 2.031 RESID 36 (I): H 6.150 6.150 7.604 -1.454 RESID 37 (P): HA 4.634 4.634 4.675 -0.041 RESID 37 (P): C 176.940 176.940 176.333 0.607 RESID 37 (P): CA 61.660 61.660 61.331 0.329 RESID 37 (P): CB 31.850 31.850 31.202 0.648 RESID 38 (P): HA 4.117 4.117 4.200 -0.083 RESID 38 (P): C 178.320 178.320 178.449 -0.129 RESID 38 (P): CA 66.260 66.260 65.793 0.467 RESID 38 (P): CB 32.890 32.890 32.018 0.872 RESID 39 (D): N 113.380 113.380 116.104 -2.724 RESID 39 (D): HA 4.430 4.430 4.463 -0.033 RESID 39 (D): C 177.090 177.090 177.357 -0.267 RESID 39 (D): CA 55.640 55.640 55.854 -0.214 RESID 39 (D): CB 39.540 39.540 39.923 -0.383 RESID 39 (D): H 8.550 8.550 8.758 -0.208 RESID 40 (Q): N 116.780 116.780 116.932 -0.152 RESID 40 (Q): HA 4.464 4.464 4.250 0.214 RESID 40 (Q): C 175.380 175.380 176.136 -0.756 RESID 40 (Q): CA 55.640 55.640 56.280 -0.640 RESID 40 (Q): CB 30.140 30.140 29.087 1.053 RESID 40 (Q): H 7.820 7.820 7.670 0.150 RESID 41 (Q): N 117.720 117.720 119.227 -1.507 RESID 41 (Q): HA 4.244 4.244 4.439 -0.195 RESID 41 (Q): C 176.300 176.300 174.853 1.447 RESID 41 (Q): CA 56.470 56.470 55.636 0.834 RESID 41 (Q): CB 31.650 31.650 29.575 2.075 RESID 41 (Q): H 7.480 7.480 7.646 -0.166 RESID 42 (R): N 122.680 122.680 126.232 -3.552 RESID 42 (R): HA 4.500 4.500 4.541 -0.041 RESID 42 (R): C 174.050 174.050 174.179 -0.129 RESID 42 (R): CA 55.050 55.050 55.540 -0.490 RESID 42 (R): CB 31.750 31.750 31.593 0.157 RESID 42 (R): H 8.530 8.530 7.978 0.552 RESID 43 (L): N 124.040 124.040 128.476 -4.436 RESID 43 (L): C 175.290 175.290 175.846 -0.556 RESID 43 (L): CA 52.980 52.980 53.767 -0.787 RESID 43 (L): CB 45.790 45.790 44.221 1.569 RESID 43 (L): H 8.820 8.820 8.732 0.088 RESID 44 (I): N 121.920 121.920 121.977 -0.057 RESID 44 (I): HA 4.992 4.992 5.062 -0.070 RESID 44 (I): C 176.060 176.060 174.688 1.372 RESID 44 (I): CA 58.980 58.980 58.797 0.183 RESID 44 (I): CB 41.420 41.420 40.484 0.936 RESID 44 (I): H 9.030 9.030 9.264 -0.234 RESID 45 (F): N 125.390 125.390 125.825 -0.435 RESID 45 (F): HA 5.045 5.045 4.859 0.186 RESID 45 (F): C 174.470 174.470 173.880 0.590 RESID 45 (F): CA 57.020 57.020 57.664 -0.644 RESID 45 (F): CB 43.760 43.760 42.726 1.034 RESID 45 (F): H 8.830 8.830 9.108 -0.278 RESID 46 (A): N 132.200 132.200 130.132 2.068 RESID 46 (A): HA 3.690 3.690 3.558 0.132 RESID 46 (A): C 177.290 177.290 177.475 -0.185 RESID 46 (A): CA 52.540 52.540 52.944 -0.404 RESID 46 (A): CB 16.570 16.570 16.539 0.031 RESID 46 (A): H 8.810 8.810 8.675 0.135 RESID 47 (G): N 102.340 102.340 103.741 -1.401 RESID 47 (G): C 173.810 173.810 174.570 -0.760 RESID 47 (G): CA 45.350 45.350 45.280 0.070 RESID 47 (G): H 8.130 8.130 8.378 -0.248 RESID 48 (K): N 121.570 121.570 121.966 -0.396 RESID 48 (K): HA 4.622 4.622 4.462 0.160 RESID 48 (K): C 174.700 174.700 175.732 -1.032 RESID 48 (K): CA 54.550 54.550 55.279 -0.729 RESID 48 (K): CB 34.530 34.530 33.833 0.697 RESID 48 (K): H 7.980 7.980 7.840 0.140 RESID 49 (Q): N 122.410 122.410 125.738 -3.328 RESID 49 (Q): HA 4.560 4.560 4.525 0.035 RESID 49 (Q): C 175.670 175.670 175.259 0.411 RESID 49 (Q): CA 55.740 55.740 56.376 -0.636 RESID 49 (Q): CB 29.000 29.000 29.529 -0.529 RESID 49 (Q): H 8.600 8.600 8.605 -0.005 RESID 50 (L): N 125.520 125.520 128.036 -2.516 RESID 50 (L): HA 4.090 4.090 4.211 -0.121 RESID 50 (L): C 176.660 176.660 175.866 0.794 RESID 50 (L): CA 54.240 54.240 53.901 0.339 RESID 50 (L): CB 41.570 41.570 42.621 -1.051 RESID 50 (L): H 8.530 8.530 8.571 -0.041 RESID 51 (E): N 122.940 122.940 123.631 -0.691 RESID 51 (E): HA 4.488 4.488 4.452 0.036 RESID 51 (E): C 175.870 175.870 176.270 -0.400 RESID 51 (E): CA 55.960 55.960 55.441 0.519 RESID 51 (E): CB 31.570 31.570 31.157 0.413 RESID 51 (E): H 8.400 8.400 8.057 0.343 RESID 52 (D): N 120.030 120.030 122.822 -2.792 RESID 52 (D): HA 4.359 4.359 4.547 -0.188 RESID 52 (D): C 177.330 177.330 177.704 -0.374 RESID 52 (D): CA 56.960 56.960 56.055 0.905 RESID 52 (D): CB 40.850 40.850 40.792 0.058 RESID 52 (D): H 8.160 8.160 8.810 -0.650 RESID 53 (G): N 106.660 106.660 106.343 0.317 RESID 53 (G): C 174.870 174.870 174.467 0.403 RESID 53 (G): CA 45.170 45.170 44.762 0.408 RESID 53 (G): H 9.390 9.390 8.432 0.958 RESID 54 (R): N 119.050 119.050 120.514 -1.464 RESID 54 (R): HA 4.695 4.695 4.509 0.186 RESID 54 (R): C 175.350 175.350 175.592 -0.242 RESID 54 (R): CA 54.390 54.390 55.020 -0.630 RESID 54 (R): CB 32.650 32.650 32.450 0.200 RESID 54 (R): H 7.460 7.460 7.409 0.051 RESID 55 (T): N 108.400 108.400 113.411 -5.011 RESID 55 (T): HA 5.240 5.240 4.887 0.353 RESID 55 (T): C 176.560 176.560 176.003 0.557 RESID 55 (T): CA 59.690 59.690 60.818 -1.128 RESID 55 (T): CB 72.260 72.260 70.285 1.975 RESID 55 (T): H 8.730 8.730 8.950 -0.220 RESID 56 (L): N 117.920 117.920 121.634 -3.714 RESID 56 (L): HA 4.060 4.060 4.026 0.034 RESID 56 (L): C 180.810 180.810 178.664 2.146 RESID 56 (L): CA 58.710 58.710 58.261 0.449 RESID 56 (L): CB 40.370 40.370 41.466 -1.096 RESID 56 (L): H 8.140 8.140 8.552 -0.412 RESID 57 (S): N 113.330 113.330 115.369 -2.039 RESID 57 (S): HA 4.370 4.370 4.155 0.215 RESID 57 (S): C 178.310 178.310 176.693 1.617 RESID 57 (S): CA 61.080 61.080 62.058 -0.978 RESID 57 (S): CB 62.530 62.530 62.423 0.107 RESID 57 (S): H 8.470 8.470 8.011 0.460 RESID 58 (D): N 124.190 124.190 122.894 1.296 RESID 58 (D): HA 4.296 4.296 4.181 0.115 RESID 58 (D): C 177.400 177.400 177.694 -0.294 RESID 58 (D): CA 57.180 57.180 57.037 0.143 RESID 58 (D): CB 40.100 40.100 40.226 -0.126 RESID 58 (D): H 7.930 7.930 7.579 0.351 RESID 59 (Y): N 115.510 115.510 115.087 0.423 RESID 59 (Y): HA 4.670 4.670 4.735 -0.065 RESID 59 (Y): C 174.700 174.700 174.853 -0.153 RESID 59 (Y): CA 58.250 58.250 57.101 1.149 RESID 59 (Y): CB 40.070 40.070 37.908 2.162 RESID 59 (Y): H 7.250 7.250 7.211 0.039 RESID 60 (N): N 115.900 115.900 115.182 0.718 RESID 60 (N): HA 4.355 4.355 4.327 0.028 RESID 60 (N): C 174.340 174.340 174.487 -0.147 RESID 60 (N): CA 54.120 54.120 54.249 -0.129 RESID 60 (N): CB 37.410 37.410 37.138 0.272 RESID 60 (N): H 8.150 8.150 8.133 0.017 RESID 61 (I): N 118.600 118.600 120.175 -1.575 RESID 61 (I): HA 3.393 3.393 3.907 -0.514 RESID 61 (I): C 174.610 174.610 175.655 -1.045 RESID 61 (I): CA 62.420 62.420 61.490 0.930 RESID 61 (I): CB 36.740 36.740 36.767 -0.027 RESID 61 (I): H 7.250 7.250 7.894 -0.644 RESID 62 (Q): N 124.740 124.740 126.431 -1.691 RESID 62 (Q): HA 4.506 4.506 4.637 -0.131 RESID 62 (Q): C 175.970 175.970 176.165 -0.195 RESID 62 (Q): CA 53.660 53.660 53.908 -0.248 RESID 62 (Q): CB 31.650 31.650 30.957 0.693 RESID 62 (Q): H 7.610 7.610 7.881 -0.271 RESID 63 (K): N 120.300 120.300 119.996 0.304 RESID 63 (K): HA 4.001 4.001 3.813 0.188 RESID 63 (K): C 175.810 175.810 176.294 -0.484 RESID 63 (K): CA 57.790 57.790 57.903 -0.113 RESID 63 (K): CB 32.650 32.650 31.832 0.818 RESID 63 (K): H 8.490 8.490 8.432 0.058 RESID 64 (E): N 113.950 113.950 117.301 -3.351 RESID 64 (E): HA 3.465 3.465 3.718 -0.253 RESID 64 (E): C 175.250 175.250 176.007 -0.757 RESID 64 (E): CA 57.890 57.890 58.463 -0.573 RESID 64 (E): CB 25.900 25.900 28.182 -2.282 RESID 64 (E): H 9.280 9.280 8.589 0.691 RESID 65 (S): N 114.730 114.730 115.756 -1.026 RESID 65 (S): HA 4.640 4.640 4.479 0.161 RESID 65 (S): C 172.160 172.160 174.623 -2.463 RESID 65 (S): CA 60.890 60.890 59.972 0.918 RESID 65 (S): CB 64.910 64.910 63.624 1.286 RESID 65 (S): H 7.670 7.670 7.613 0.057 RESID 66 (T): N 117.110 117.110 121.998 -4.888 RESID 66 (T): HA 5.270 5.270 4.635 0.635 RESID 66 (T): C 173.950 173.950 174.627 -0.677 RESID 66 (T): CA 62.340 62.340 63.151 -0.811 RESID 66 (T): CB 70.080 70.080 68.973 1.107 RESID 66 (T): H 8.730 8.730 8.504 0.226 RESID 67 (L): N 127.110 127.110 129.367 -2.257 RESID 67 (L): HA 5.060 5.060 4.425 0.635 RESID 67 (L): C 175.770 175.770 175.889 -0.119 RESID 67 (L): CA 53.900 53.900 54.880 -0.980 RESID 67 (L): CB 44.260 44.260 42.842 1.418 RESID 67 (L): H 9.410 9.410 9.011 0.399 RESID 68 (H): N 118.380 118.380 123.288 -4.908 RESID 68 (H): HA 5.240 5.240 5.624 -0.384 RESID 68 (H): C 173.150 173.150 173.226 -0.076 RESID 68 (H): CA 55.000 55.000 53.990 1.010 RESID 68 (H): CB 30.530 30.530 33.995 -3.465 RESID 68 (H): H 9.230 9.230 9.276 -0.046 RESID 69 (L): N 124.460 124.460 125.605 -1.145 RESID 69 (L): HA 5.190 5.190 5.077 0.113 RESID 69 (L): C 175.270 175.270 174.007 1.263 RESID 69 (L): CA 53.890 53.890 53.642 0.248 RESID 69 (L): CB 44.380 44.380 45.643 -1.263 RESID 69 (L): H 8.340 8.340 7.734 0.606 RESID 70 (V): N 126.940 126.940 121.398 5.542 RESID 70 (V): HA 4.350 4.350 4.639 -0.289 RESID 70 (V): C 174.000 174.000 173.897 0.103 RESID 70 (V): CA 60.800 60.800 59.617 1.183 RESID 70 (V): CB 34.910 34.910 35.586 -0.676 RESID 70 (V): H 9.200 9.200 8.359 0.841 RESID 71 (L): N 123.130 123.130 123.403 -0.273 RESID 71 (L): HA 5.060 5.060 4.683 0.377 RESID 71 (L): C 177.830 177.830 177.357 0.473 RESID 71 (L): CA 53.940 53.940 53.189 0.751 RESID 71 (L): CB 42.850 42.850 42.969 -0.119 RESID 71 (L): H 8.120 8.120 8.336 -0.216 RESID 72 (R): N 123.490 123.490 124.020 -0.530 RESID 72 (R): HA 4.301 4.301 4.250 0.051 RESID 72 (R): C 175.350 175.350 175.454 -0.104 RESID 72 (R): CA 55.610 55.610 57.483 -1.873 RESID 72 (R): CB 31.350 31.350 30.109 1.241 RESID 72 (R): H 8.580 8.580 8.230 0.350 N HA C CA CB H RESID 3 (I): -2.963 0.146 -0.330 0.160 0.573 -0.409 RESID 4 (F): -1.315 0.147 -0.192 -0.487 -0.183 0.831 RESID 5 (V): -0.518 -0.474 0.262 -0.373 -0.325 0.274 RESID 6 (K): 0.819 -0.090 1.155 0.388 -1.353 -0.280 RESID 7 (T): -1.007 0.441 1.059 -0.271 -0.074 0.170 RESID 8 (L): -2.393 -0.102 1.002 0.794 -0.235 0.565 RESID 9 (T): -2.549 0.160 0.003 -0.751 0.640 -0.124 RESID 10 (G): -2.232 ----- 0.417 0.601 ----- -0.027 RESID 11 (K): -0.465 0.013 0.531 0.040 -0.489 -0.298 RESID 12 (T): 2.328 -0.113 0.269 1.183 -0.656 0.351 RESID 13 (I): -0.798 0.032 0.075 -0.445 1.233 0.137 RESID 14 (T): -1.985 -0.050 0.188 -0.268 -0.526 0.148 RESID 15 (L): -3.374 0.100 0.366 -1.101 0.625 -0.345 RESID 16 (E): -3.694 0.462 0.643 0.013 -0.082 -0.404 RESID 17 (V): -4.803 0.280 -0.997 -0.702 1.592 0.787 RESID 18 (E): -0.760 0.275 0.346 -0.290 -0.682 0.503 RESID 19 (P): ----- -0.050 -2.780 -0.245 -0.098 ----- RESID 20 (S): -6.332 0.162 -0.312 -1.546 0.648 -0.939 RESID 21 (D): -1.271 0.139 0.458 0.021 -0.984 0.377 RESID 22 (T): -7.400 0.358 0.897 -1.766 1.132 -0.287 RESID 23 (I): -1.773 -0.161 1.238 0.899 -1.842 -0.429 RESID 24 (E): -0.166 0.067 0.147 -0.077 -1.192 1.114 RESID 25 (N): 3.882 -0.010 0.427 0.100 0.074 0.496 RESID 26 (V): 0.503 -0.111 0.068 0.564 -0.682 0.196 RESID 27 (K): -0.555 0.443 1.461 -0.298 1.545 0.381 RESID 28 (A): 0.672 0.160 1.227 0.026 -0.628 -0.049 RESID 29 (K): 0.395 0.219 0.822 0.230 0.981 0.326 RESID 30 (I): 1.029 -0.049 0.844 0.695 -0.966 -0.034 RESID 31 (Q): 3.158 -0.078 0.726 1.013 -0.862 0.551 RESID 32 (D): 1.597 -0.160 0.077 0.940 -0.101 -0.548 RESID 33 (K): -3.845 0.016 -0.110 0.169 0.261 0.128 RESID 34 (E): -3.287 0.235 0.024 -1.277 2.386 0.628 RESID 35 (G): -0.882 ----- -0.327 0.259 ----- 0.355 RESID 36 (I): -1.770 0.206 -0.761 -0.232 2.031 -1.454 RESID 37 (P): ----- -0.041 0.607 0.329 0.648 ----- RESID 38 (P): ----- -0.083 -0.129 0.467 0.872 ----- RESID 39 (D): -2.724 -0.033 -0.267 -0.214 -0.383 -0.208 RESID 40 (Q): -0.152 0.214 -0.756 -0.640 1.053 0.150 RESID 41 (Q): -1.507 -0.195 1.447 0.834 2.075 -0.166 RESID 42 (R): -3.552 -0.041 -0.129 -0.490 0.157 0.552 RESID 43 (L): -4.436 ----- -0.556 -0.787 1.569 0.088 RESID 44 (I): -0.057 -0.070 1.372 0.183 0.936 -0.234 RESID 45 (F): -0.435 0.186 0.590 -0.644 1.034 -0.278 RESID 46 (A): 2.068 0.132 -0.185 -0.404 0.031 0.135 RESID 47 (G): -1.401 ----- -0.760 0.070 ----- -0.248 RESID 48 (K): -0.396 0.160 -1.032 -0.729 0.697 0.140 RESID 49 (Q): -3.328 0.035 0.411 -0.636 -0.529 -0.005 RESID 50 (L): -2.516 -0.121 0.794 0.339 -1.051 -0.041 RESID 51 (E): -0.691 0.036 -0.400 0.519 0.413 0.343 RESID 52 (D): -2.792 -0.188 -0.374 0.905 0.058 -0.650 RESID 53 (G): 0.317 ----- 0.403 0.408 ----- 0.958 RESID 54 (R): -1.464 0.186 -0.242 -0.630 0.200 0.051 RESID 55 (T): -5.011 0.353 0.557 -1.128 1.975 -0.220 RESID 56 (L): -3.714 0.034 2.146 0.449 -1.096 -0.412 RESID 57 (S): -2.039 0.215 1.617 -0.978 0.107 0.460 RESID 58 (D): 1.296 0.115 -0.294 0.143 -0.126 0.351 RESID 59 (Y): 0.423 -0.065 -0.153 1.149 2.162 0.039 RESID 60 (N): 0.718 0.028 -0.147 -0.129 0.272 0.017 RESID 61 (I): -1.575 -0.514 -1.045 0.930 -0.027 -0.644 RESID 62 (Q): -1.691 -0.131 -0.195 -0.248 0.693 -0.271 RESID 63 (K): 0.304 0.188 -0.484 -0.113 0.818 0.058 RESID 64 (E): -3.351 -0.253 -0.757 -0.573 -2.282 0.691 RESID 65 (S): -1.026 0.161 -2.463 0.918 1.286 0.057 RESID 66 (T): -4.888 0.635 -0.677 -0.811 1.107 0.226 RESID 67 (L): -2.257 0.635 -0.119 -0.980 1.418 0.399 RESID 68 (H): -4.908 -0.384 -0.076 1.010 -3.465 -0.046 RESID 69 (L): -1.145 0.113 1.263 0.248 -1.263 0.606 RESID 70 (V): 5.542 -0.289 0.103 1.183 -0.676 0.841 RESID 71 (L): -0.273 0.377 0.473 0.751 -0.119 -0.216 RESID 72 (R): -0.530 0.051 -0.104 -1.873 1.241 0.350 DATA CS_STAT_INFO N RMS: 2.670 ppm Count: 68 Average Difference: 1.360 +/- 2.316 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 74 Average Difference: -0.100 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.844 ppm Count: 71 Average Difference: -0.147 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 0.723 ppm Count: 71 Average Difference: 0.058 +/- 0.726 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 67 Average Difference: -0.184 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 68 Average Difference: -0.087 +/- 0.454 ppm ############################################################################ For conformer 135: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 125.181 -1.961 RESID 2 (Q): HA 5.249 5.249 5.061 0.188 RESID 2 (Q): C 175.920 175.920 175.296 0.624 RESID 2 (Q): CA 55.080 55.080 54.452 0.628 RESID 2 (Q): CB 30.760 30.760 29.129 1.631 RESID 2 (Q): H 8.900 8.900 8.457 0.443 RESID 3 (I): N 115.340 115.340 115.907 -0.567 RESID 3 (I): HA 4.213 4.213 4.093 0.120 RESID 3 (I): C 172.450 172.450 173.010 -0.560 RESID 3 (I): CA 59.570 59.570 60.245 -0.675 RESID 3 (I): CB 42.210 42.210 42.308 -0.098 RESID 3 (I): H 8.320 8.320 8.657 -0.337 RESID 4 (F): N 118.110 118.110 118.076 0.034 RESID 4 (F): HA 5.630 5.630 5.441 0.189 RESID 4 (F): C 175.320 175.320 175.505 -0.185 RESID 4 (F): CA 55.210 55.210 55.682 -0.472 RESID 4 (F): CB 41.480 41.480 41.568 -0.088 RESID 4 (F): H 8.610 8.610 7.830 0.780 RESID 5 (V): N 121.000 121.000 123.973 -2.973 RESID 5 (V): HA 4.725 4.725 4.588 0.137 RESID 5 (V): C 174.870 174.870 175.112 -0.242 RESID 5 (V): CA 60.620 60.620 61.903 -1.283 RESID 5 (V): CB 34.230 34.230 32.927 1.303 RESID 5 (V): H 9.300 9.300 8.950 0.350 RESID 6 (K): N 127.520 127.520 129.896 -2.376 RESID 6 (K): HA 5.367 5.367 5.098 0.269 RESID 6 (K): C 177.140 177.140 176.741 0.399 RESID 6 (K): CA 54.520 54.520 54.817 -0.297 RESID 6 (K): CB 35.050 35.050 34.152 0.898 RESID 6 (K): H 8.820 8.820 9.262 -0.442 RESID 7 (T): N 115.400 115.400 119.010 -3.610 RESID 7 (T): HA 4.970 4.970 4.445 0.525 RESID 7 (T): C 176.910 176.910 176.491 0.419 RESID 7 (T): CA 60.470 60.470 61.681 -1.211 RESID 7 (T): CB 70.630 70.630 69.772 0.858 RESID 7 (T): H 8.730 8.730 8.627 0.103 RESID 8 (L): N 121.330 121.330 122.616 -1.286 RESID 8 (L): HA 4.310 4.310 4.217 0.093 RESID 8 (L): C 178.800 178.800 178.621 0.179 RESID 8 (L): CA 57.580 57.580 58.077 -0.496 RESID 8 (L): CB 41.970 41.970 41.806 0.165 RESID 8 (L): H 9.100 9.100 8.848 0.252 RESID 9 (T): N 105.590 105.590 107.851 -2.261 RESID 9 (T): HA 4.428 4.428 4.248 0.180 RESID 9 (T): C 175.520 175.520 175.836 -0.316 RESID 9 (T): CA 61.400 61.400 62.101 -0.701 RESID 9 (T): CB 69.140 69.140 68.837 0.303 RESID 9 (T): H 7.630 7.630 8.011 -0.381 RESID 10 (G): N 108.890 108.890 109.557 -0.667 RESID 10 (G): C 174.070 174.070 174.033 0.037 RESID 10 (G): CA 45.460 45.460 44.928 0.532 RESID 10 (G): H 7.810 7.810 7.708 0.102 RESID 11 (K): N 121.600 121.600 122.258 -0.658 RESID 11 (K): HA 4.361 4.361 4.284 0.077 RESID 11 (K): C 175.940 175.940 176.256 -0.316 RESID 11 (K): CA 56.280 56.280 56.274 0.006 RESID 11 (K): CB 33.200 33.200 32.956 0.243 RESID 11 (K): H 7.280 7.280 8.050 -0.770 RESID 12 (T): N 120.440 120.440 119.338 1.102 RESID 12 (T): HA 5.046 5.046 4.631 0.415 RESID 12 (T): C 174.320 174.320 174.685 -0.365 RESID 12 (T): CA 62.390 62.390 60.654 1.736 RESID 12 (T): CB 69.910 69.910 68.125 1.785 RESID 12 (T): H 8.650 8.650 8.489 0.161 RESID 13 (I): N 127.110 127.110 127.989 -0.879 RESID 13 (I): HA 4.544 4.544 4.072 0.472 RESID 13 (I): C 175.220 175.220 176.258 -1.038 RESID 13 (I): CA 59.980 59.980 61.684 -1.704 RESID 13 (I): CB 40.950 40.950 37.950 3.000 RESID 13 (I): H 9.450 9.450 8.832 0.618 RESID 14 (T): N 121.520 121.520 124.807 -3.287 RESID 14 (T): HA 4.964 4.964 4.612 0.352 RESID 14 (T): C 173.790 173.790 174.152 -0.362 RESID 14 (T): CA 61.940 61.940 63.781 -1.841 RESID 14 (T): CB 69.650 69.650 68.963 0.687 RESID 14 (T): H 8.710 8.710 8.616 0.094 RESID 15 (L): N 124.800 124.800 128.151 -3.351 RESID 15 (L): HA 4.780 4.780 4.847 -0.067 RESID 15 (L): C 174.670 174.670 175.696 -1.026 RESID 15 (L): CA 52.830 52.830 53.166 -0.335 RESID 15 (L): CB 47.070 47.070 46.282 0.788 RESID 15 (L): H 8.710 8.710 8.630 0.080 RESID 16 (E): N 122.160 122.160 120.830 1.330 RESID 16 (E): HA 4.917 4.917 5.235 -0.318 RESID 16 (E): C 175.860 175.860 175.791 0.069 RESID 16 (E): CA 54.820 54.820 54.736 0.084 RESID 16 (E): CB 29.450 29.450 30.821 -1.371 RESID 16 (E): H 8.140 8.140 8.484 -0.344 RESID 17 (V): N 117.210 117.210 119.529 -2.319 RESID 17 (V): HA 4.714 4.714 4.449 0.265 RESID 17 (V): C 174.160 174.160 173.976 0.184 RESID 17 (V): CA 58.430 58.430 59.235 -0.805 RESID 17 (V): CB 36.400 36.400 34.735 1.665 RESID 17 (V): H 8.900 8.900 8.686 0.214 RESID 18 (E): N 118.990 118.990 117.552 1.438 RESID 18 (E): HA 5.079 5.079 4.734 0.345 RESID 18 (E): C 176.160 176.160 176.145 0.015 RESID 18 (E): CA 52.720 52.720 53.245 -0.525 RESID 18 (E): CB 30.310 30.310 31.394 -1.084 RESID 18 (E): H 8.640 8.640 8.484 0.156 RESID 19 (P): HA 4.141 4.141 4.251 -0.110 RESID 19 (P): C 175.310 175.310 177.695 -2.385 RESID 19 (P): CA 65.470 65.470 65.698 -0.228 RESID 19 (P): CB 31.950 31.950 32.062 -0.112 RESID 20 (S): N 103.400 103.400 109.416 -6.016 RESID 20 (S): HA 4.370 4.370 4.393 -0.023 RESID 20 (S): C 174.660 174.660 174.361 0.299 RESID 20 (S): CA 57.400 57.400 58.124 -0.724 RESID 20 (S): CB 63.370 63.370 62.948 0.422 RESID 20 (S): H 7.040 7.040 8.077 -1.037 RESID 21 (D): N 123.480 123.480 123.270 0.210 RESID 21 (D): HA 4.695 4.695 4.656 0.039 RESID 21 (D): C 176.360 176.360 175.452 0.908 RESID 21 (D): CA 55.700 55.700 54.743 0.957 RESID 21 (D): CB 40.800 40.800 42.489 -1.689 RESID 21 (D): H 8.030 8.030 7.902 0.128 RESID 22 (T): N 108.800 108.800 111.936 -3.136 RESID 22 (T): HA 4.920 4.920 4.890 0.030 RESID 22 (T): C 176.750 176.750 175.720 1.030 RESID 22 (T): CA 59.690 59.690 60.002 -0.312 RESID 22 (T): CB 71.200 71.200 72.254 -1.054 RESID 22 (T): H 7.900 7.900 7.946 -0.046 RESID 23 (I): N 121.190 121.190 123.543 -2.353 RESID 23 (I): HA 3.657 3.657 3.710 -0.053 RESID 23 (I): C 179.040 179.040 177.656 1.384 RESID 23 (I): CA 62.260 62.260 62.870 -0.610 RESID 23 (I): CB 34.350 34.350 36.264 -1.914 RESID 23 (I): H 8.560 8.560 9.172 -0.612 RESID 24 (E): N 120.830 120.830 120.055 0.775 RESID 24 (E): HA 3.917 3.917 3.831 0.086 RESID 24 (E): C 178.640 178.640 178.619 0.021 RESID 24 (E): CA 60.220 60.220 60.035 0.185 RESID 24 (E): CB 28.280 28.280 29.444 -1.164 RESID 24 (E): H 9.760 9.760 8.267 1.493 RESID 25 (N): N 120.570 120.570 117.313 3.257 RESID 25 (N): HA 4.525 4.525 4.631 -0.106 RESID 25 (N): C 178.380 178.380 177.935 0.445 RESID 25 (N): CA 56.060 56.060 55.305 0.755 RESID 25 (N): CB 38.450 38.450 38.463 -0.013 RESID 25 (N): H 7.920 7.920 7.512 0.408 RESID 26 (V): N 121.710 121.710 121.100 0.610 RESID 26 (V): HA 3.397 3.397 3.436 -0.039 RESID 26 (V): C 177.950 177.950 177.875 0.075 RESID 26 (V): CA 67.660 67.660 66.973 0.687 RESID 26 (V): CB 30.840 30.840 31.256 -0.416 RESID 26 (V): H 8.070 8.070 8.027 0.043 RESID 27 (K): N 118.860 118.860 119.644 -0.784 RESID 27 (K): HA 4.580 4.580 4.262 0.318 RESID 27 (K): C 180.550 180.550 179.154 1.396 RESID 27 (K): CA 59.250 59.250 59.529 -0.279 RESID 27 (K): CB 33.730 33.730 32.172 1.558 RESID 27 (K): H 8.560 8.560 8.186 0.374 RESID 28 (A): N 123.440 123.440 122.380 1.060 RESID 28 (A): HA 4.160 4.160 3.967 0.193 RESID 28 (A): C 180.300 180.300 179.343 0.957 RESID 28 (A): CA 55.370 55.370 55.299 0.071 RESID 28 (A): CB 17.710 17.710 18.314 -0.604 RESID 28 (A): H 8.060 8.060 7.758 0.302 RESID 29 (K): N 119.940 119.940 119.086 0.854 RESID 29 (K): HA 4.207 4.207 3.950 0.257 RESID 29 (K): C 180.320 180.320 179.144 1.176 RESID 29 (K): CA 59.650 59.650 59.251 0.399 RESID 29 (K): CB 33.290 33.290 32.342 0.948 RESID 29 (K): H 7.850 7.850 7.525 0.325 RESID 30 (I): N 121.080 121.080 119.649 1.431 RESID 30 (I): HA 3.507 3.507 3.582 -0.075 RESID 30 (I): C 178.310 178.310 177.390 0.920 RESID 30 (I): CA 66.150 66.150 65.273 0.877 RESID 30 (I): CB 36.800 36.800 37.806 -1.006 RESID 30 (I): H 8.280 8.280 8.253 0.027 RESID 31 (Q): N 123.490 123.490 119.514 3.976 RESID 31 (Q): HA 3.829 3.829 3.961 -0.132 RESID 31 (Q): C 178.890 178.890 178.497 0.393 RESID 31 (Q): CA 60.000 60.000 58.914 1.086 RESID 31 (Q): CB 27.720 27.720 28.408 -0.688 RESID 31 (Q): H 8.580 8.580 8.388 0.192 RESID 32 (D): N 119.360 119.360 119.607 -0.247 RESID 32 (D): HA 4.354 4.354 4.415 -0.061 RESID 32 (D): C 177.250 177.250 177.370 -0.120 RESID 32 (D): CA 57.190 57.190 56.670 0.520 RESID 32 (D): CB 40.580 40.580 40.758 -0.178 RESID 32 (D): H 8.010 8.010 7.950 0.060 RESID 33 (K): N 115.130 115.130 117.872 -2.742 RESID 33 (K): HA 4.337 4.337 4.447 -0.110 RESID 33 (K): C 177.870 177.870 178.574 -0.704 RESID 33 (K): CA 58.050 58.050 57.635 0.415 RESID 33 (K): CB 34.170 34.170 33.392 0.778 RESID 33 (K): H 7.430 7.430 7.543 -0.113 RESID 34 (E): N 113.870 113.870 116.357 -2.487 RESID 34 (E): HA 4.625 4.625 4.383 0.242 RESID 34 (E): C 177.840 177.840 177.858 -0.018 RESID 34 (E): CA 55.170 55.170 56.252 -1.082 RESID 34 (E): CB 32.660 32.660 30.694 1.966 RESID 34 (E): H 8.740 8.740 8.460 0.280 RESID 35 (G): N 108.650 108.650 109.195 -0.545 RESID 35 (G): C 173.960 173.960 174.395 -0.435 RESID 35 (G): CA 46.080 46.080 45.910 0.170 RESID 35 (G): H 8.530 8.530 7.978 0.552 RESID 36 (I): N 119.880 119.880 120.601 -0.721 RESID 36 (I): HA 4.445 4.445 4.383 0.062 RESID 36 (I): C 173.590 173.590 174.199 -0.609 RESID 36 (I): CA 57.750 57.750 57.689 0.061 RESID 36 (I): CB 40.580 40.580 38.828 1.752 RESID 36 (I): H 6.150 6.150 7.632 -1.482 RESID 37 (P): HA 4.634 4.634 5.242 -0.608 RESID 37 (P): C 176.940 176.940 176.257 0.683 RESID 37 (P): CA 61.660 61.660 60.506 1.154 RESID 37 (P): CB 31.850 31.850 31.271 0.579 RESID 38 (P): HA 4.117 4.117 4.105 0.012 RESID 38 (P): C 178.320 178.320 178.890 -0.570 RESID 38 (P): CA 66.260 66.260 66.212 0.049 RESID 38 (P): CB 32.890 32.890 31.768 1.122 RESID 39 (D): N 113.380 113.380 116.827 -3.447 RESID 39 (D): HA 4.430 4.430 4.304 0.126 RESID 39 (D): C 177.090 177.090 178.194 -1.104 RESID 39 (D): CA 55.640 55.640 57.558 -1.918 RESID 39 (D): CB 39.540 39.540 40.691 -1.151 RESID 39 (D): H 8.550 8.550 8.842 -0.292 RESID 40 (Q): N 116.780 116.780 116.463 0.317 RESID 40 (Q): HA 4.464 4.464 4.385 0.079 RESID 40 (Q): C 175.380 175.380 176.307 -0.927 RESID 40 (Q): CA 55.640 55.640 56.336 -0.696 RESID 40 (Q): CB 30.140 30.140 30.156 -0.016 RESID 40 (Q): H 7.820 7.820 8.130 -0.310 RESID 41 (Q): N 117.720 117.720 119.763 -2.043 RESID 41 (Q): HA 4.244 4.244 4.125 0.119 RESID 41 (Q): C 176.300 176.300 174.603 1.697 RESID 41 (Q): CA 56.470 56.470 56.947 -0.477 RESID 41 (Q): CB 31.650 31.650 28.707 2.943 RESID 41 (Q): H 7.480 7.480 7.439 0.041 RESID 42 (R): N 122.680 122.680 121.608 1.072 RESID 42 (R): HA 4.500 4.500 4.655 -0.155 RESID 42 (R): C 174.050 174.050 173.817 0.233 RESID 42 (R): CA 55.050 55.050 54.357 0.693 RESID 42 (R): CB 31.750 31.750 32.658 -0.908 RESID 42 (R): H 8.530 8.530 7.772 0.758 RESID 43 (L): N 124.040 124.040 125.635 -1.595 RESID 43 (L): C 175.290 175.290 175.697 -0.407 RESID 43 (L): CA 52.980 52.980 53.690 -0.710 RESID 43 (L): CB 45.790 45.790 44.884 0.906 RESID 43 (L): H 8.820 8.820 8.689 0.131 RESID 44 (I): N 121.920 121.920 121.083 0.837 RESID 44 (I): HA 4.992 4.992 5.046 -0.054 RESID 44 (I): C 176.060 176.060 174.396 1.664 RESID 44 (I): CA 58.980 58.980 59.897 -0.917 RESID 44 (I): CB 41.420 41.420 41.483 -0.063 RESID 44 (I): H 9.030 9.030 8.967 0.063 RESID 45 (F): N 125.390 125.390 126.824 -1.434 RESID 45 (F): HA 5.045 5.045 5.041 0.004 RESID 45 (F): C 174.470 174.470 174.598 -0.128 RESID 45 (F): CA 57.020 57.020 56.329 0.691 RESID 45 (F): CB 43.760 43.760 42.921 0.839 RESID 45 (F): H 8.830 8.830 8.451 0.379 RESID 46 (A): N 132.200 132.200 129.408 2.792 RESID 46 (A): HA 3.690 3.690 3.502 0.188 RESID 46 (A): C 177.290 177.290 177.062 0.228 RESID 46 (A): CA 52.540 52.540 52.733 -0.193 RESID 46 (A): CB 16.570 16.570 15.971 0.599 RESID 46 (A): H 8.810 8.810 8.710 0.100 RESID 47 (G): N 102.340 102.340 103.397 -1.057 RESID 47 (G): C 173.810 173.810 174.074 -0.264 RESID 47 (G): CA 45.350 45.350 45.110 0.240 RESID 47 (G): H 8.130 8.130 8.402 -0.272 RESID 48 (K): N 121.570 121.570 121.357 0.213 RESID 48 (K): HA 4.622 4.622 4.583 0.039 RESID 48 (K): C 174.700 174.700 174.992 -0.292 RESID 48 (K): CA 54.550 54.550 55.050 -0.500 RESID 48 (K): CB 34.530 34.530 34.600 -0.070 RESID 48 (K): H 7.980 7.980 7.554 0.426 RESID 49 (Q): N 122.410 122.410 126.940 -4.530 RESID 49 (Q): HA 4.560 4.560 4.613 -0.053 RESID 49 (Q): C 175.670 175.670 175.583 0.087 RESID 49 (Q): CA 55.740 55.740 55.724 0.016 RESID 49 (Q): CB 29.000 29.000 29.631 -0.631 RESID 49 (Q): H 8.600 8.600 8.643 -0.043 RESID 50 (L): N 125.520 125.520 129.089 -3.569 RESID 50 (L): HA 4.090 4.090 4.351 -0.261 RESID 50 (L): C 176.660 176.660 176.484 0.176 RESID 50 (L): CA 54.240 54.240 54.196 0.044 RESID 50 (L): CB 41.570 41.570 41.617 -0.047 RESID 50 (L): H 8.530 8.530 8.994 -0.464 RESID 51 (E): N 122.940 122.940 123.744 -0.804 RESID 51 (E): HA 4.488 4.488 4.577 -0.089 RESID 51 (E): C 175.870 175.870 176.598 -0.728 RESID 51 (E): CA 55.960 55.960 55.109 0.851 RESID 51 (E): CB 31.570 31.570 31.359 0.211 RESID 51 (E): H 8.400 8.400 8.226 0.174 RESID 52 (D): N 120.030 120.030 123.129 -3.099 RESID 52 (D): HA 4.359 4.359 4.457 -0.098 RESID 52 (D): C 177.330 177.330 177.949 -0.619 RESID 52 (D): CA 56.960 56.960 57.103 -0.143 RESID 52 (D): CB 40.850 40.850 40.541 0.309 RESID 52 (D): H 8.160 8.160 8.758 -0.598 RESID 53 (G): N 106.660 106.660 105.699 0.961 RESID 53 (G): C 174.870 174.870 174.206 0.664 RESID 53 (G): CA 45.170 45.170 44.816 0.354 RESID 53 (G): H 9.390 9.390 8.467 0.923 RESID 54 (R): N 119.050 119.050 120.461 -1.411 RESID 54 (R): HA 4.695 4.695 4.968 -0.273 RESID 54 (R): C 175.350 175.350 175.518 -0.168 RESID 54 (R): CA 54.390 54.390 54.321 0.069 RESID 54 (R): CB 32.650 32.650 33.242 -0.592 RESID 54 (R): H 7.460 7.460 7.422 0.038 RESID 55 (T): N 108.400 108.400 111.238 -2.838 RESID 55 (T): HA 5.240 5.240 5.269 -0.029 RESID 55 (T): C 176.560 176.560 176.237 0.323 RESID 55 (T): CA 59.690 59.690 59.663 0.027 RESID 55 (T): CB 72.260 72.260 71.692 0.568 RESID 55 (T): H 8.730 8.730 9.059 -0.329 RESID 56 (L): N 117.920 117.920 121.225 -3.305 RESID 56 (L): HA 4.060 4.060 4.212 -0.152 RESID 56 (L): C 180.810 180.810 178.872 1.938 RESID 56 (L): CA 58.710 58.710 57.736 0.974 RESID 56 (L): CB 40.370 40.370 41.645 -1.275 RESID 56 (L): H 8.140 8.140 8.581 -0.441 RESID 57 (S): N 113.330 113.330 116.401 -3.071 RESID 57 (S): HA 4.370 4.370 4.147 0.223 RESID 57 (S): C 178.310 178.310 176.651 1.659 RESID 57 (S): CA 61.080 61.080 62.697 -1.617 RESID 57 (S): CB 62.530 62.530 62.743 -0.213 RESID 57 (S): H 8.470 8.470 8.239 0.231 RESID 58 (D): N 124.190 124.190 121.535 2.655 RESID 58 (D): HA 4.296 4.296 4.314 -0.018 RESID 58 (D): C 177.400 177.400 177.138 0.262 RESID 58 (D): CA 57.180 57.180 56.325 0.855 RESID 58 (D): CB 40.100 40.100 40.169 -0.070 RESID 58 (D): H 7.930 7.930 7.804 0.126 RESID 59 (Y): N 115.510 115.510 115.468 0.042 RESID 59 (Y): HA 4.670 4.670 4.663 0.007 RESID 59 (Y): C 174.700 174.700 175.594 -0.894 RESID 59 (Y): CA 58.250 58.250 57.543 0.707 RESID 59 (Y): CB 40.070 40.070 38.956 1.114 RESID 59 (Y): H 7.250 7.250 7.356 -0.106 RESID 60 (N): N 115.900 115.900 117.601 -1.701 RESID 60 (N): HA 4.355 4.355 4.384 -0.029 RESID 60 (N): C 174.340 174.340 174.446 -0.106 RESID 60 (N): CA 54.120 54.120 54.681 -0.561 RESID 60 (N): CB 37.410 37.410 37.668 -0.258 RESID 60 (N): H 8.150 8.150 8.190 -0.040 RESID 61 (I): N 118.600 118.600 119.728 -1.128 RESID 61 (I): HA 3.393 3.393 3.687 -0.294 RESID 61 (I): C 174.610 174.610 175.028 -0.418 RESID 61 (I): CA 62.420 62.420 62.361 0.059 RESID 61 (I): CB 36.740 36.740 38.148 -1.408 RESID 61 (I): H 7.250 7.250 8.471 -1.221 RESID 62 (Q): N 124.740 124.740 124.149 0.591 RESID 62 (Q): HA 4.506 4.506 4.748 -0.242 RESID 62 (Q): C 175.970 175.970 175.498 0.472 RESID 62 (Q): CA 53.660 53.660 53.451 0.209 RESID 62 (Q): CB 31.650 31.650 33.030 -1.380 RESID 62 (Q): H 7.610 7.610 8.031 -0.421 RESID 63 (K): N 120.300 120.300 120.242 0.058 RESID 63 (K): HA 4.001 4.001 4.051 -0.050 RESID 63 (K): C 175.810 175.810 176.901 -1.091 RESID 63 (K): CA 57.790 57.790 57.435 0.355 RESID 63 (K): CB 32.650 32.650 31.748 0.902 RESID 63 (K): H 8.490 8.490 8.663 -0.173 RESID 64 (E): N 113.950 113.950 119.961 -6.011 RESID 64 (E): HA 3.465 3.465 3.554 -0.089 RESID 64 (E): C 175.250 175.250 175.692 -0.442 RESID 64 (E): CA 57.890 57.890 57.858 0.033 RESID 64 (E): CB 25.900 25.900 28.323 -2.423 RESID 64 (E): H 9.280 9.280 8.610 0.670 RESID 65 (S): N 114.730 114.730 115.250 -0.520 RESID 65 (S): HA 4.640 4.640 4.486 0.154 RESID 65 (S): C 172.160 172.160 174.799 -2.639 RESID 65 (S): CA 60.890 60.890 59.002 1.888 RESID 65 (S): CB 64.910 64.910 63.371 1.539 RESID 65 (S): H 7.670 7.670 7.717 -0.047 RESID 66 (T): N 117.110 117.110 123.468 -6.358 RESID 66 (T): HA 5.270 5.270 4.948 0.322 RESID 66 (T): C 173.950 173.950 174.736 -0.786 RESID 66 (T): CA 62.340 62.340 62.885 -0.545 RESID 66 (T): CB 70.080 70.080 69.014 1.066 RESID 66 (T): H 8.730 8.730 8.779 -0.049 RESID 67 (L): N 127.110 127.110 128.021 -0.911 RESID 67 (L): HA 5.060 5.060 4.775 0.285 RESID 67 (L): C 175.770 175.770 175.699 0.071 RESID 67 (L): CA 53.900 53.900 54.290 -0.390 RESID 67 (L): CB 44.260 44.260 43.566 0.695 RESID 67 (L): H 9.410 9.410 8.851 0.559 RESID 68 (H): N 118.380 118.380 121.944 -3.564 RESID 68 (H): HA 5.240 5.240 5.325 -0.085 RESID 68 (H): C 173.150 173.150 173.698 -0.548 RESID 68 (H): CA 55.000 55.000 53.844 1.156 RESID 68 (H): CB 30.530 30.530 32.407 -1.877 RESID 68 (H): H 9.230 9.230 9.154 0.076 RESID 69 (L): N 124.460 124.460 130.202 -5.742 RESID 69 (L): HA 5.190 5.190 5.265 -0.075 RESID 69 (L): C 175.270 175.270 174.083 1.187 RESID 69 (L): CA 53.890 53.890 53.277 0.613 RESID 69 (L): CB 44.380 44.380 45.237 -0.857 RESID 69 (L): H 8.340 8.340 8.131 0.209 RESID 70 (V): N 126.940 126.940 122.980 3.960 RESID 70 (V): HA 4.350 4.350 4.452 -0.102 RESID 70 (V): C 174.000 174.000 173.483 0.517 RESID 70 (V): CA 60.800 60.800 59.064 1.736 RESID 70 (V): CB 34.910 34.910 36.098 -1.188 RESID 70 (V): H 9.200 9.200 8.058 1.142 RESID 71 (L): N 123.130 123.130 125.431 -2.301 RESID 71 (L): HA 5.060 5.060 4.291 0.769 RESID 71 (L): C 177.830 177.830 176.565 1.265 RESID 71 (L): CA 53.940 53.940 54.653 -0.713 RESID 71 (L): CB 42.850 42.850 42.166 0.683 RESID 71 (L): H 8.120 8.120 8.458 -0.338 RESID 72 (R): N 123.490 123.490 129.044 -5.554 RESID 72 (R): HA 4.301 4.301 4.218 0.083 RESID 72 (R): C 175.350 175.350 175.235 0.115 RESID 72 (R): CA 55.610 55.610 56.510 -0.900 RESID 72 (R): CB 31.350 31.350 29.980 1.370 RESID 72 (R): H 8.580 8.580 8.309 0.271 N HA C CA CB H RESID 3 (I): -0.567 0.120 -0.560 -0.675 -0.098 -0.337 RESID 4 (F): 0.034 0.189 -0.185 -0.472 -0.088 0.780 RESID 5 (V): -2.973 0.137 -0.242 -1.283 1.303 0.350 RESID 6 (K): -2.376 0.269 0.399 -0.297 0.898 -0.442 RESID 7 (T): -3.610 0.525 0.419 -1.211 0.858 0.103 RESID 8 (L): -1.286 0.093 0.179 -0.496 0.165 0.252 RESID 9 (T): -2.261 0.180 -0.316 -0.701 0.303 -0.381 RESID 10 (G): -0.667 ----- 0.037 0.532 ----- 0.102 RESID 11 (K): -0.658 0.077 -0.316 0.006 0.243 -0.770 RESID 12 (T): 1.102 0.415 -0.365 1.736 1.785 0.161 RESID 13 (I): -0.879 0.472 -1.038 -1.704 3.000 0.618 RESID 14 (T): -3.287 0.352 -0.362 -1.841 0.687 0.094 RESID 15 (L): -3.351 -0.067 -1.026 -0.335 0.788 0.080 RESID 16 (E): 1.330 -0.318 0.069 0.084 -1.371 -0.344 RESID 17 (V): -2.319 0.265 0.184 -0.805 1.665 0.214 RESID 18 (E): 1.438 0.345 0.015 -0.525 -1.084 0.156 RESID 19 (P): ----- -0.110 -2.385 -0.228 -0.112 ----- RESID 20 (S): -6.016 -0.023 0.299 -0.724 0.422 -1.037 RESID 21 (D): 0.210 0.039 0.908 0.957 -1.689 0.128 RESID 22 (T): -3.136 0.030 1.030 -0.312 -1.054 -0.046 RESID 23 (I): -2.353 -0.053 1.384 -0.610 -1.914 -0.612 RESID 24 (E): 0.775 0.086 0.021 0.185 -1.164 1.493 RESID 25 (N): 3.257 -0.106 0.445 0.755 -0.013 0.408 RESID 26 (V): 0.610 -0.039 0.075 0.687 -0.416 0.043 RESID 27 (K): -0.784 0.318 1.396 -0.279 1.558 0.374 RESID 28 (A): 1.060 0.193 0.957 0.071 -0.604 0.302 RESID 29 (K): 0.854 0.257 1.176 0.399 0.948 0.325 RESID 30 (I): 1.431 -0.075 0.920 0.877 -1.006 0.027 RESID 31 (Q): 3.976 -0.132 0.393 1.086 -0.688 0.192 RESID 32 (D): -0.247 -0.061 -0.120 0.520 -0.178 0.060 RESID 33 (K): -2.742 -0.110 -0.704 0.415 0.778 -0.113 RESID 34 (E): -2.487 0.242 -0.018 -1.082 1.966 0.280 RESID 35 (G): -0.545 ----- -0.435 0.170 ----- 0.552 RESID 36 (I): -0.721 0.062 -0.609 0.061 1.752 -1.482 RESID 37 (P): ----- -0.608 0.683 1.154 0.579 ----- RESID 38 (P): ----- 0.012 -0.570 0.049 1.122 ----- RESID 39 (D): -3.447 0.126 -1.104 -1.918 -1.151 -0.292 RESID 40 (Q): 0.317 0.079 -0.927 -0.696 -0.016 -0.310 RESID 41 (Q): -2.043 0.119 1.697 -0.477 2.943 0.041 RESID 42 (R): 1.072 -0.155 0.233 0.693 -0.908 0.758 RESID 43 (L): -1.595 ----- -0.407 -0.710 0.906 0.131 RESID 44 (I): 0.837 -0.054 1.664 -0.917 -0.063 0.063 RESID 45 (F): -1.434 0.004 -0.128 0.691 0.839 0.379 RESID 46 (A): 2.792 0.188 0.228 -0.193 0.599 0.100 RESID 47 (G): -1.057 ----- -0.264 0.240 ----- -0.272 RESID 48 (K): 0.213 0.039 -0.292 -0.500 -0.070 0.426 RESID 49 (Q): -4.530 -0.053 0.087 0.016 -0.631 -0.043 RESID 50 (L): -3.569 -0.261 0.176 0.044 -0.047 -0.464 RESID 51 (E): -0.804 -0.089 -0.728 0.851 0.211 0.174 RESID 52 (D): -3.099 -0.098 -0.619 -0.143 0.309 -0.598 RESID 53 (G): 0.961 ----- 0.664 0.354 ----- 0.923 RESID 54 (R): -1.411 -0.273 -0.168 0.069 -0.592 0.038 RESID 55 (T): -2.838 -0.029 0.323 0.027 0.568 -0.329 RESID 56 (L): -3.305 -0.152 1.938 0.974 -1.275 -0.441 RESID 57 (S): -3.071 0.223 1.659 -1.617 -0.213 0.231 RESID 58 (D): 2.655 -0.018 0.262 0.855 -0.070 0.126 RESID 59 (Y): 0.042 0.007 -0.894 0.707 1.114 -0.106 RESID 60 (N): -1.701 -0.029 -0.106 -0.561 -0.258 -0.040 RESID 61 (I): -1.128 -0.294 -0.418 0.059 -1.408 -1.221 RESID 62 (Q): 0.591 -0.242 0.472 0.209 -1.380 -0.421 RESID 63 (K): 0.058 -0.050 -1.091 0.355 0.902 -0.173 RESID 64 (E): -6.011 -0.089 -0.442 0.033 -2.423 0.670 RESID 65 (S): -0.520 0.154 -2.639 1.888 1.539 -0.047 RESID 66 (T): -6.358 0.322 -0.786 -0.545 1.066 -0.049 RESID 67 (L): -0.911 0.285 0.071 -0.390 0.695 0.559 RESID 68 (H): -3.564 -0.085 -0.548 1.156 -1.877 0.076 RESID 69 (L): -5.742 -0.075 1.187 0.613 -0.857 0.209 RESID 70 (V): 3.960 -0.102 0.517 1.736 -1.188 1.142 RESID 71 (L): -2.301 0.769 1.265 -0.713 0.683 -0.338 RESID 72 (R): -5.554 0.083 0.115 -0.900 1.370 0.271 DATA CS_STAT_INFO N RMS: 2.612 ppm Count: 68 Average Difference: 1.201 +/- 2.336 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 74 Average Difference: -0.074 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 71 Average Difference: -0.047 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 0.815 ppm Count: 71 Average Difference: 0.027 +/- 0.820 ppm DATA CS_STAT_INFO CB RMS: 1.148 ppm Count: 67 Average Difference: -0.154 +/- 1.147 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 68 Average Difference: -0.046 +/- 0.495 ppm ############################################################################ For conformer 136: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 125.201 -1.981 RESID 2 (Q): HA 5.249 5.249 4.292 0.957 RESID 2 (Q): C 175.920 175.920 173.825 2.095 RESID 2 (Q): CA 55.080 55.080 56.206 -1.127 RESID 2 (Q): CB 30.760 30.760 29.970 0.790 RESID 2 (Q): H 8.900 8.900 8.378 0.522 RESID 3 (I): N 115.340 115.340 118.164 -2.824 RESID 3 (I): HA 4.213 4.213 4.270 -0.057 RESID 3 (I): C 172.450 172.450 173.353 -0.903 RESID 3 (I): CA 59.570 59.570 59.265 0.305 RESID 3 (I): CB 42.210 42.210 41.376 0.834 RESID 3 (I): H 8.320 8.320 7.522 0.798 RESID 4 (F): N 118.110 118.110 119.454 -1.344 RESID 4 (F): HA 5.630 5.630 4.990 0.640 RESID 4 (F): C 175.320 175.320 175.211 0.109 RESID 4 (F): CA 55.210 55.210 55.553 -0.343 RESID 4 (F): CB 41.480 41.480 41.299 0.181 RESID 4 (F): H 8.610 8.610 8.288 0.322 RESID 5 (V): N 121.000 121.000 121.298 -0.298 RESID 5 (V): HA 4.725 4.725 4.516 0.209 RESID 5 (V): C 174.870 174.870 174.722 0.148 RESID 5 (V): CA 60.620 60.620 61.423 -0.803 RESID 5 (V): CB 34.230 34.230 33.686 0.544 RESID 5 (V): H 9.300 9.300 8.402 0.898 RESID 6 (K): N 127.520 127.520 129.321 -1.801 RESID 6 (K): HA 5.367 5.367 4.702 0.665 RESID 6 (K): C 177.140 177.140 176.846 0.294 RESID 6 (K): CA 54.520 54.520 54.738 -0.218 RESID 6 (K): CB 35.050 35.050 33.825 1.225 RESID 6 (K): H 8.820 8.820 8.932 -0.112 RESID 7 (T): N 115.400 115.400 118.628 -3.228 RESID 7 (T): HA 4.970 4.970 4.261 0.709 RESID 7 (T): C 176.910 176.910 176.210 0.700 RESID 7 (T): CA 60.470 60.470 62.561 -2.091 RESID 7 (T): CB 70.630 70.630 69.632 0.998 RESID 7 (T): H 8.730 8.730 8.250 0.480 RESID 8 (L): N 121.330 121.330 120.677 0.653 RESID 8 (L): HA 4.310 4.310 4.321 -0.011 RESID 8 (L): C 178.800 178.800 177.996 0.804 RESID 8 (L): CA 57.580 57.580 57.472 0.108 RESID 8 (L): CB 41.970 41.970 41.966 0.004 RESID 8 (L): H 9.100 9.100 8.939 0.161 RESID 9 (T): N 105.590 105.590 109.643 -4.053 RESID 9 (T): HA 4.428 4.428 4.290 0.138 RESID 9 (T): C 175.520 175.520 175.911 -0.391 RESID 9 (T): CA 61.400 61.400 61.775 -0.375 RESID 9 (T): CB 69.140 69.140 68.179 0.961 RESID 9 (T): H 7.630 7.630 7.854 -0.224 RESID 10 (G): N 108.890 108.890 110.423 -1.533 RESID 10 (G): C 174.070 174.070 174.298 -0.228 RESID 10 (G): CA 45.460 45.460 45.542 -0.082 RESID 10 (G): H 7.810 7.810 7.650 0.160 RESID 11 (K): N 121.600 121.600 122.278 -0.678 RESID 11 (K): HA 4.361 4.361 4.376 -0.015 RESID 11 (K): C 175.940 175.940 176.192 -0.252 RESID 11 (K): CA 56.280 56.280 55.915 0.365 RESID 11 (K): CB 33.200 33.200 32.620 0.580 RESID 11 (K): H 7.280 7.280 7.595 -0.315 RESID 12 (T): N 120.440 120.440 122.969 -2.529 RESID 12 (T): HA 5.046 5.046 4.387 0.659 RESID 12 (T): C 174.320 174.320 175.259 -0.939 RESID 12 (T): CA 62.390 62.390 63.782 -1.392 RESID 12 (T): CB 69.910 69.910 68.421 1.489 RESID 12 (T): H 8.650 8.650 8.362 0.288 RESID 13 (I): N 127.110 127.110 125.043 2.067 RESID 13 (I): HA 4.544 4.544 4.729 -0.185 RESID 13 (I): C 175.220 175.220 174.607 0.613 RESID 13 (I): CA 59.980 59.980 59.786 0.194 RESID 13 (I): CB 40.950 40.950 39.645 1.305 RESID 13 (I): H 9.450 9.450 8.572 0.878 RESID 14 (T): N 121.520 121.520 121.256 0.264 RESID 14 (T): HA 4.964 4.964 4.679 0.285 RESID 14 (T): C 173.790 173.790 173.975 -0.185 RESID 14 (T): CA 61.940 61.940 62.206 -0.266 RESID 14 (T): CB 69.650 69.650 69.354 0.296 RESID 14 (T): H 8.710 8.710 8.341 0.369 RESID 15 (L): N 124.800 124.800 124.758 0.042 RESID 15 (L): HA 4.780 4.780 4.989 -0.209 RESID 15 (L): C 174.670 174.670 174.784 -0.114 RESID 15 (L): CA 52.830 52.830 53.062 -0.232 RESID 15 (L): CB 47.070 47.070 44.941 2.129 RESID 15 (L): H 8.710 8.710 8.209 0.501 RESID 16 (E): N 122.160 122.160 121.652 0.508 RESID 16 (E): HA 4.917 4.917 4.681 0.236 RESID 16 (E): C 175.860 175.860 175.185 0.675 RESID 16 (E): CA 54.820 54.820 55.370 -0.549 RESID 16 (E): CB 29.450 29.450 29.700 -0.250 RESID 16 (E): H 8.140 8.140 8.637 -0.497 RESID 17 (V): N 117.210 117.210 120.373 -3.163 RESID 17 (V): HA 4.714 4.714 4.499 0.215 RESID 17 (V): C 174.160 174.160 174.975 -0.815 RESID 17 (V): CA 58.430 58.430 59.692 -1.262 RESID 17 (V): CB 36.400 36.400 34.930 1.470 RESID 17 (V): H 8.900 8.900 8.165 0.735 RESID 18 (E): N 118.990 118.990 119.052 -0.062 RESID 18 (E): HA 5.079 5.079 4.886 0.193 RESID 18 (E): C 176.160 176.160 175.331 0.829 RESID 18 (E): CA 52.720 52.720 53.015 -0.295 RESID 18 (E): CB 30.310 30.310 32.658 -2.349 RESID 18 (E): H 8.640 8.640 8.253 0.387 RESID 19 (P): HA 4.141 4.141 4.243 -0.102 RESID 19 (P): C 175.310 175.310 177.514 -2.204 RESID 19 (P): CA 65.470 65.470 65.282 0.188 RESID 19 (P): CB 31.950 31.950 31.981 -0.031 RESID 20 (S): N 103.400 103.400 109.199 -5.799 RESID 20 (S): HA 4.370 4.370 4.327 0.043 RESID 20 (S): C 174.660 174.660 174.437 0.223 RESID 20 (S): CA 57.400 57.400 57.963 -0.563 RESID 20 (S): CB 63.370 63.370 63.012 0.358 RESID 20 (S): H 7.040 7.040 7.937 -0.897 RESID 21 (D): N 123.480 123.480 124.587 -1.107 RESID 21 (D): HA 4.695 4.695 4.741 -0.046 RESID 21 (D): C 176.360 176.360 175.708 0.652 RESID 21 (D): CA 55.700 55.700 55.468 0.233 RESID 21 (D): CB 40.800 40.800 42.199 -1.399 RESID 21 (D): H 8.030 8.030 7.856 0.174 RESID 22 (T): N 108.800 108.800 111.559 -2.759 RESID 22 (T): HA 4.920 4.920 4.725 0.195 RESID 22 (T): C 176.750 176.750 176.124 0.626 RESID 22 (T): CA 59.690 59.690 61.134 -1.444 RESID 22 (T): CB 71.200 71.200 70.169 1.031 RESID 22 (T): H 7.900 7.900 8.339 -0.439 RESID 23 (I): N 121.190 121.190 123.110 -1.920 RESID 23 (I): HA 3.657 3.657 3.751 -0.094 RESID 23 (I): C 179.040 179.040 177.644 1.396 RESID 23 (I): CA 62.260 62.260 62.898 -0.638 RESID 23 (I): CB 34.350 34.350 36.288 -1.938 RESID 23 (I): H 8.560 8.560 9.094 -0.534 RESID 24 (E): N 120.830 120.830 120.717 0.113 RESID 24 (E): HA 3.917 3.917 3.850 0.067 RESID 24 (E): C 178.640 178.640 178.358 0.282 RESID 24 (E): CA 60.220 60.220 60.248 -0.028 RESID 24 (E): CB 28.280 28.280 29.458 -1.178 RESID 24 (E): H 9.760 9.760 8.330 1.430 RESID 25 (N): N 120.570 120.570 117.334 3.236 RESID 25 (N): HA 4.525 4.525 4.535 -0.010 RESID 25 (N): C 178.380 178.380 178.167 0.213 RESID 25 (N): CA 56.060 56.060 55.899 0.161 RESID 25 (N): CB 38.450 38.450 38.226 0.224 RESID 25 (N): H 7.920 7.920 7.529 0.391 RESID 26 (V): N 121.710 121.710 120.614 1.096 RESID 26 (V): HA 3.397 3.397 3.679 -0.282 RESID 26 (V): C 177.950 177.950 177.753 0.197 RESID 26 (V): CA 67.660 67.660 66.247 1.413 RESID 26 (V): CB 30.840 30.840 31.116 -0.276 RESID 26 (V): H 8.070 8.070 8.197 -0.127 RESID 27 (K): N 118.860 118.860 120.006 -1.146 RESID 27 (K): HA 4.580 4.580 4.292 0.288 RESID 27 (K): C 180.550 180.550 179.331 1.219 RESID 27 (K): CA 59.250 59.250 59.708 -0.458 RESID 27 (K): CB 33.730 33.730 32.255 1.475 RESID 27 (K): H 8.560 8.560 8.015 0.545 RESID 28 (A): N 123.440 123.440 122.079 1.361 RESID 28 (A): HA 4.160 4.160 4.261 -0.101 RESID 28 (A): C 180.300 180.300 179.322 0.978 RESID 28 (A): CA 55.370 55.370 54.614 0.756 RESID 28 (A): CB 17.710 17.710 18.502 -0.792 RESID 28 (A): H 8.060 8.060 8.024 0.036 RESID 29 (K): N 119.940 119.940 119.795 0.145 RESID 29 (K): HA 4.207 4.207 3.972 0.235 RESID 29 (K): C 180.320 180.320 178.597 1.723 RESID 29 (K): CA 59.650 59.650 59.474 0.176 RESID 29 (K): CB 33.290 33.290 32.356 0.934 RESID 29 (K): H 7.850 7.850 7.607 0.243 RESID 30 (I): N 121.080 121.080 118.258 2.822 RESID 30 (I): HA 3.507 3.507 3.739 -0.232 RESID 30 (I): C 178.310 178.310 177.270 1.040 RESID 30 (I): CA 66.150 66.150 64.543 1.607 RESID 30 (I): CB 36.800 36.800 38.113 -1.313 RESID 30 (I): H 8.280 8.280 7.988 0.292 RESID 31 (Q): N 123.490 123.490 121.428 2.062 RESID 31 (Q): HA 3.829 3.829 4.083 -0.254 RESID 31 (Q): C 178.890 178.890 178.227 0.663 RESID 31 (Q): CA 60.000 60.000 58.951 1.049 RESID 31 (Q): CB 27.720 27.720 28.627 -0.907 RESID 31 (Q): H 8.580 8.580 8.145 0.435 RESID 32 (D): N 119.360 119.360 117.367 1.993 RESID 32 (D): HA 4.354 4.354 4.484 -0.130 RESID 32 (D): C 177.250 177.250 176.894 0.356 RESID 32 (D): CA 57.190 57.190 56.071 1.119 RESID 32 (D): CB 40.580 40.580 40.670 -0.090 RESID 32 (D): H 8.010 8.010 8.232 -0.222 RESID 33 (K): N 115.130 115.130 117.783 -2.653 RESID 33 (K): HA 4.337 4.337 4.485 -0.148 RESID 33 (K): C 177.870 177.870 177.664 0.206 RESID 33 (K): CA 58.050 58.050 57.115 0.934 RESID 33 (K): CB 34.170 34.170 35.111 -0.941 RESID 33 (K): H 7.430 7.430 7.443 -0.013 RESID 34 (E): N 113.870 113.870 117.006 -3.136 RESID 34 (E): HA 4.625 4.625 4.487 0.138 RESID 34 (E): C 177.840 177.840 177.469 0.371 RESID 34 (E): CA 55.170 55.170 55.876 -0.706 RESID 34 (E): CB 32.660 32.660 31.064 1.596 RESID 34 (E): H 8.740 8.740 8.338 0.402 RESID 35 (G): N 108.650 108.650 108.382 0.268 RESID 35 (G): C 173.960 173.960 174.507 -0.547 RESID 35 (G): CA 46.080 46.080 45.697 0.383 RESID 35 (G): H 8.530 8.530 7.758 0.772 RESID 36 (I): N 119.880 119.880 118.675 1.205 RESID 36 (I): HA 4.445 4.445 4.508 -0.063 RESID 36 (I): C 173.590 173.590 174.038 -0.448 RESID 36 (I): CA 57.750 57.750 57.875 -0.125 RESID 36 (I): CB 40.580 40.580 38.137 2.443 RESID 36 (I): H 6.150 6.150 7.643 -1.493 RESID 37 (P): HA 4.634 4.634 4.484 0.150 RESID 37 (P): C 176.940 176.940 176.352 0.588 RESID 37 (P): CA 61.660 61.660 62.293 -0.633 RESID 37 (P): CB 31.850 31.850 31.071 0.779 RESID 38 (P): HA 4.117 4.117 4.347 -0.230 RESID 38 (P): C 178.320 178.320 177.783 0.537 RESID 38 (P): CA 66.260 66.260 64.978 1.282 RESID 38 (P): CB 32.890 32.890 31.941 0.949 RESID 39 (D): N 113.380 113.380 116.638 -3.258 RESID 39 (D): HA 4.430 4.430 4.325 0.105 RESID 39 (D): C 177.090 177.090 177.481 -0.391 RESID 39 (D): CA 55.640 55.640 57.045 -1.405 RESID 39 (D): CB 39.540 39.540 39.529 0.011 RESID 39 (D): H 8.550 8.550 8.736 -0.186 RESID 40 (Q): N 116.780 116.780 117.350 -0.570 RESID 40 (Q): HA 4.464 4.464 4.447 0.017 RESID 40 (Q): C 175.380 175.380 176.343 -0.963 RESID 40 (Q): CA 55.640 55.640 55.525 0.115 RESID 40 (Q): CB 30.140 30.140 29.355 0.785 RESID 40 (Q): H 7.820 7.820 7.474 0.346 RESID 41 (Q): N 117.720 117.720 120.030 -2.310 RESID 41 (Q): HA 4.244 4.244 4.258 -0.014 RESID 41 (Q): C 176.300 176.300 174.807 1.493 RESID 41 (Q): CA 56.470 56.470 56.303 0.167 RESID 41 (Q): CB 31.650 31.650 28.381 3.269 RESID 41 (Q): H 7.480 7.480 7.629 -0.149 RESID 42 (R): N 122.680 122.680 125.335 -2.655 RESID 42 (R): HA 4.500 4.500 4.400 0.100 RESID 42 (R): C 174.050 174.050 174.382 -0.332 RESID 42 (R): CA 55.050 55.050 56.025 -0.975 RESID 42 (R): CB 31.750 31.750 32.245 -0.495 RESID 42 (R): H 8.530 8.530 8.581 -0.051 RESID 43 (L): N 124.040 124.040 124.929 -0.889 RESID 43 (L): C 175.290 175.290 175.397 -0.107 RESID 43 (L): CA 52.980 52.980 53.711 -0.731 RESID 43 (L): CB 45.790 45.790 45.904 -0.114 RESID 43 (L): H 8.820 8.820 8.548 0.272 RESID 44 (I): N 121.920 121.920 122.690 -0.770 RESID 44 (I): HA 4.992 4.992 5.107 -0.115 RESID 44 (I): C 176.060 176.060 174.230 1.830 RESID 44 (I): CA 58.980 58.980 60.328 -1.348 RESID 44 (I): CB 41.420 41.420 41.116 0.304 RESID 44 (I): H 9.030 9.030 8.866 0.164 RESID 45 (F): N 125.390 125.390 128.414 -3.024 RESID 45 (F): HA 5.045 5.045 5.167 -0.122 RESID 45 (F): C 174.470 174.470 174.571 -0.101 RESID 45 (F): CA 57.020 57.020 55.197 1.823 RESID 45 (F): CB 43.760 43.760 42.969 0.791 RESID 45 (F): H 8.830 8.830 8.806 0.024 RESID 46 (A): N 132.200 132.200 130.397 1.803 RESID 46 (A): HA 3.690 3.690 3.662 0.028 RESID 46 (A): C 177.290 177.290 177.240 0.050 RESID 46 (A): CA 52.540 52.540 52.498 0.042 RESID 46 (A): CB 16.570 16.570 15.808 0.762 RESID 46 (A): H 8.810 8.810 9.126 -0.316 RESID 47 (G): N 102.340 102.340 104.291 -1.951 RESID 47 (G): C 173.810 173.810 174.454 -0.644 RESID 47 (G): CA 45.350 45.350 45.574 -0.224 RESID 47 (G): H 8.130 8.130 8.541 -0.411 RESID 48 (K): N 121.570 121.570 120.937 0.633 RESID 48 (K): HA 4.622 4.622 4.501 0.121 RESID 48 (K): C 174.700 174.700 175.659 -0.959 RESID 48 (K): CA 54.550 54.550 54.632 -0.082 RESID 48 (K): CB 34.530 34.530 34.009 0.521 RESID 48 (K): H 7.980 7.980 7.557 0.423 RESID 49 (Q): N 122.410 122.410 122.405 0.005 RESID 49 (Q): HA 4.560 4.560 4.427 0.133 RESID 49 (Q): C 175.670 175.670 175.693 -0.023 RESID 49 (Q): CA 55.740 55.740 56.812 -1.072 RESID 49 (Q): CB 29.000 29.000 29.333 -0.333 RESID 49 (Q): H 8.600 8.600 8.488 0.112 RESID 50 (L): N 125.520 125.520 125.303 0.217 RESID 50 (L): HA 4.090 4.090 4.197 -0.107 RESID 50 (L): C 176.660 176.660 175.248 1.412 RESID 50 (L): CA 54.240 54.240 53.831 0.409 RESID 50 (L): CB 41.570 41.570 43.006 -1.436 RESID 50 (L): H 8.530 8.530 8.647 -0.117 RESID 51 (E): N 122.940 122.940 121.860 1.080 RESID 51 (E): HA 4.488 4.488 4.653 -0.165 RESID 51 (E): C 175.870 175.870 176.073 -0.203 RESID 51 (E): CA 55.960 55.960 54.831 1.129 RESID 51 (E): CB 31.570 31.570 33.874 -2.304 RESID 51 (E): H 8.400 8.400 8.246 0.154 RESID 52 (D): N 120.030 120.030 124.171 -4.141 RESID 52 (D): HA 4.359 4.359 4.549 -0.190 RESID 52 (D): C 177.330 177.330 177.980 -0.650 RESID 52 (D): CA 56.960 56.960 56.638 0.322 RESID 52 (D): CB 40.850 40.850 40.779 0.071 RESID 52 (D): H 8.160 8.160 8.847 -0.687 RESID 53 (G): N 106.660 106.660 106.479 0.181 RESID 53 (G): C 174.870 174.870 174.526 0.344 RESID 53 (G): CA 45.170 45.170 44.995 0.175 RESID 53 (G): H 9.390 9.390 8.417 0.973 RESID 54 (R): N 119.050 119.050 120.911 -1.861 RESID 54 (R): HA 4.695 4.695 4.669 0.026 RESID 54 (R): C 175.350 175.350 175.104 0.246 RESID 54 (R): CA 54.390 54.390 53.270 1.120 RESID 54 (R): CB 32.650 32.650 31.905 0.745 RESID 54 (R): H 7.460 7.460 7.696 -0.236 RESID 55 (T): N 108.400 108.400 111.932 -3.532 RESID 55 (T): HA 5.240 5.240 5.083 0.157 RESID 55 (T): C 176.560 176.560 176.216 0.344 RESID 55 (T): CA 59.690 59.690 59.821 -0.131 RESID 55 (T): CB 72.260 72.260 71.149 1.111 RESID 55 (T): H 8.730 8.730 8.998 -0.268 RESID 56 (L): N 117.920 117.920 120.644 -2.724 RESID 56 (L): HA 4.060 4.060 4.211 -0.151 RESID 56 (L): C 180.810 180.810 178.772 2.038 RESID 56 (L): CA 58.710 58.710 57.267 1.443 RESID 56 (L): CB 40.370 40.370 40.518 -0.148 RESID 56 (L): H 8.140 8.140 8.214 -0.074 RESID 57 (S): N 113.330 113.330 114.599 -1.269 RESID 57 (S): HA 4.370 4.370 4.114 0.256 RESID 57 (S): C 178.310 178.310 175.981 2.329 RESID 57 (S): CA 61.080 61.080 61.406 -0.326 RESID 57 (S): CB 62.530 62.530 62.754 -0.224 RESID 57 (S): H 8.470 8.470 7.717 0.753 RESID 58 (D): N 124.190 124.190 120.477 3.713 RESID 58 (D): HA 4.296 4.296 4.286 0.010 RESID 58 (D): C 177.400 177.400 177.045 0.355 RESID 58 (D): CA 57.180 57.180 56.563 0.617 RESID 58 (D): CB 40.100 40.100 40.470 -0.370 RESID 58 (D): H 7.930 7.930 7.469 0.461 RESID 59 (Y): N 115.510 115.510 115.484 0.026 RESID 59 (Y): HA 4.670 4.670 4.770 -0.100 RESID 59 (Y): C 174.700 174.700 174.767 -0.067 RESID 59 (Y): CA 58.250 58.250 56.720 1.530 RESID 59 (Y): CB 40.070 40.070 38.421 1.649 RESID 59 (Y): H 7.250 7.250 7.125 0.125 RESID 60 (N): N 115.900 115.900 114.646 1.254 RESID 60 (N): HA 4.355 4.355 4.342 0.013 RESID 60 (N): C 174.340 174.340 174.734 -0.394 RESID 60 (N): CA 54.120 54.120 54.054 0.066 RESID 60 (N): CB 37.410 37.410 37.397 0.013 RESID 60 (N): H 8.150 8.150 7.608 0.542 RESID 61 (I): N 118.600 118.600 119.611 -1.011 RESID 61 (I): HA 3.393 3.393 3.543 -0.150 RESID 61 (I): C 174.610 174.610 175.110 -0.500 RESID 61 (I): CA 62.420 62.420 63.082 -0.662 RESID 61 (I): CB 36.740 36.740 37.301 -0.561 RESID 61 (I): H 7.250 7.250 7.879 -0.629 RESID 62 (Q): N 124.740 124.740 124.958 -0.218 RESID 62 (Q): HA 4.506 4.506 4.727 -0.221 RESID 62 (Q): C 175.970 175.970 175.361 0.609 RESID 62 (Q): CA 53.660 53.660 53.594 0.066 RESID 62 (Q): CB 31.650 31.650 33.485 -1.835 RESID 62 (Q): H 7.610 7.610 7.911 -0.301 RESID 63 (K): N 120.300 120.300 120.696 -0.396 RESID 63 (K): HA 4.001 4.001 4.297 -0.296 RESID 63 (K): C 175.810 175.810 176.898 -1.088 RESID 63 (K): CA 57.790 57.790 56.873 0.917 RESID 63 (K): CB 32.650 32.650 32.146 0.504 RESID 63 (K): H 8.490 8.490 8.671 -0.181 RESID 64 (E): N 113.950 113.950 119.863 -5.913 RESID 64 (E): HA 3.465 3.465 3.853 -0.388 RESID 64 (E): C 175.250 175.250 175.803 -0.553 RESID 64 (E): CA 57.890 57.890 57.680 0.210 RESID 64 (E): CB 25.900 25.900 28.323 -2.422 RESID 64 (E): H 9.280 9.280 8.810 0.470 RESID 65 (S): N 114.730 114.730 114.334 0.396 RESID 65 (S): HA 4.640 4.640 4.689 -0.049 RESID 65 (S): C 172.160 172.160 173.607 -1.447 RESID 65 (S): CA 60.890 60.890 58.852 2.038 RESID 65 (S): CB 64.910 64.910 64.719 0.191 RESID 65 (S): H 7.670 7.670 7.645 0.025 RESID 66 (T): N 117.110 117.110 116.790 0.320 RESID 66 (T): HA 5.270 5.270 5.374 -0.104 RESID 66 (T): C 173.950 173.950 173.595 0.355 RESID 66 (T): CA 62.340 62.340 61.861 0.479 RESID 66 (T): CB 70.080 70.080 70.672 -0.592 RESID 66 (T): H 8.730 8.730 8.247 0.483 RESID 67 (L): N 127.110 127.110 125.135 1.975 RESID 67 (L): HA 5.060 5.060 5.094 -0.034 RESID 67 (L): C 175.770 175.770 175.692 0.078 RESID 67 (L): CA 53.900 53.900 54.016 -0.116 RESID 67 (L): CB 44.260 44.260 44.303 -0.043 RESID 67 (L): H 9.410 9.410 8.493 0.917 RESID 68 (H): N 118.380 118.380 120.316 -1.936 RESID 68 (H): HA 5.240 5.240 5.148 0.092 RESID 68 (H): C 173.150 173.150 174.902 -1.752 RESID 68 (H): CA 55.000 55.000 54.572 0.428 RESID 68 (H): CB 30.530 30.530 29.846 0.684 RESID 68 (H): H 9.230 9.230 9.307 -0.077 RESID 69 (L): N 124.460 124.460 127.759 -3.299 RESID 69 (L): HA 5.190 5.190 4.988 0.202 RESID 69 (L): C 175.270 175.270 174.862 0.408 RESID 69 (L): CA 53.890 53.890 55.367 -1.477 RESID 69 (L): CB 44.380 44.380 42.637 1.743 RESID 69 (L): H 8.340 8.340 7.926 0.414 RESID 70 (V): N 126.940 126.940 127.934 -0.994 RESID 70 (V): HA 4.350 4.350 4.414 -0.064 RESID 70 (V): C 174.000 174.000 174.490 -0.490 RESID 70 (V): CA 60.800 60.800 60.969 -0.169 RESID 70 (V): CB 34.910 34.910 34.462 0.448 RESID 70 (V): H 9.200 9.200 9.043 0.157 RESID 71 (L): N 123.130 123.130 126.133 -3.003 RESID 71 (L): HA 5.060 5.060 5.456 -0.396 RESID 71 (L): C 177.830 177.830 177.439 0.391 RESID 71 (L): CA 53.940 53.940 52.666 1.274 RESID 71 (L): CB 42.850 42.850 43.433 -0.583 RESID 71 (L): H 8.120 8.120 8.498 -0.378 RESID 72 (R): N 123.490 123.490 120.521 2.969 RESID 72 (R): HA 4.301 4.301 4.734 -0.433 RESID 72 (R): C 175.350 175.350 174.188 1.162 RESID 72 (R): CA 55.610 55.610 55.053 0.557 RESID 72 (R): CB 31.350 31.350 33.587 -2.237 RESID 72 (R): H 8.580 8.580 8.384 0.196 N HA C CA CB H RESID 3 (I): -2.824 -0.057 -0.903 0.305 0.834 0.798 RESID 4 (F): -1.344 0.640 0.109 -0.343 0.181 0.322 RESID 5 (V): -0.298 0.209 0.148 -0.803 0.544 0.898 RESID 6 (K): -1.801 0.665 0.294 -0.218 1.225 -0.112 RESID 7 (T): -3.228 0.709 0.700 -2.091 0.998 0.480 RESID 8 (L): 0.653 -0.011 0.804 0.108 0.004 0.161 RESID 9 (T): -4.053 0.138 -0.391 -0.375 0.961 -0.224 RESID 10 (G): -1.533 ----- -0.228 -0.082 ----- 0.160 RESID 11 (K): -0.678 -0.015 -0.252 0.365 0.580 -0.315 RESID 12 (T): -2.529 0.659 -0.939 -1.392 1.489 0.288 RESID 13 (I): 2.067 -0.185 0.613 0.194 1.305 0.878 RESID 14 (T): 0.264 0.285 -0.185 -0.266 0.296 0.369 RESID 15 (L): 0.042 -0.209 -0.114 -0.232 2.129 0.501 RESID 16 (E): 0.508 0.236 0.675 -0.549 -0.250 -0.497 RESID 17 (V): -3.163 0.215 -0.815 -1.262 1.470 0.735 RESID 18 (E): -0.062 0.193 0.829 -0.295 -2.349 0.387 RESID 19 (P): ----- -0.102 -2.204 0.188 -0.031 ----- RESID 20 (S): -5.799 0.043 0.223 -0.563 0.358 -0.897 RESID 21 (D): -1.107 -0.046 0.652 0.233 -1.399 0.174 RESID 22 (T): -2.759 0.195 0.626 -1.444 1.031 -0.439 RESID 23 (I): -1.920 -0.094 1.396 -0.638 -1.938 -0.534 RESID 24 (E): 0.113 0.067 0.282 -0.028 -1.178 1.430 RESID 25 (N): 3.236 -0.010 0.213 0.161 0.224 0.391 RESID 26 (V): 1.096 -0.282 0.197 1.413 -0.276 -0.127 RESID 27 (K): -1.146 0.288 1.219 -0.458 1.475 0.545 RESID 28 (A): 1.361 -0.101 0.978 0.756 -0.792 0.036 RESID 29 (K): 0.145 0.235 1.723 0.176 0.934 0.243 RESID 30 (I): 2.822 -0.232 1.040 1.607 -1.313 0.292 RESID 31 (Q): 2.062 -0.254 0.663 1.049 -0.907 0.435 RESID 32 (D): 1.993 -0.130 0.356 1.119 -0.090 -0.222 RESID 33 (K): -2.653 -0.148 0.206 0.934 -0.941 -0.013 RESID 34 (E): -3.136 0.138 0.371 -0.706 1.596 0.402 RESID 35 (G): 0.268 ----- -0.547 0.383 ----- 0.772 RESID 36 (I): 1.205 -0.063 -0.448 -0.125 2.443 -1.493 RESID 37 (P): ----- 0.150 0.588 -0.633 0.779 ----- RESID 38 (P): ----- -0.230 0.537 1.282 0.949 ----- RESID 39 (D): -3.258 0.105 -0.391 -1.405 0.011 -0.186 RESID 40 (Q): -0.570 0.017 -0.963 0.115 0.785 0.346 RESID 41 (Q): -2.310 -0.014 1.493 0.167 3.269 -0.149 RESID 42 (R): -2.655 0.100 -0.332 -0.975 -0.495 -0.051 RESID 43 (L): -0.889 ----- -0.107 -0.731 -0.114 0.272 RESID 44 (I): -0.770 -0.115 1.830 -1.348 0.304 0.164 RESID 45 (F): -3.024 -0.122 -0.101 1.823 0.791 0.024 RESID 46 (A): 1.803 0.028 0.050 0.042 0.762 -0.316 RESID 47 (G): -1.951 ----- -0.644 -0.224 ----- -0.411 RESID 48 (K): 0.633 0.121 -0.959 -0.082 0.521 0.423 RESID 49 (Q): 0.005 0.133 -0.023 -1.072 -0.333 0.112 RESID 50 (L): 0.217 -0.107 1.412 0.409 -1.436 -0.117 RESID 51 (E): 1.080 -0.165 -0.203 1.129 -2.304 0.154 RESID 52 (D): -4.141 -0.190 -0.650 0.322 0.071 -0.687 RESID 53 (G): 0.181 ----- 0.344 0.175 ----- 0.973 RESID 54 (R): -1.861 0.026 0.246 1.120 0.745 -0.236 RESID 55 (T): -3.532 0.157 0.344 -0.131 1.111 -0.268 RESID 56 (L): -2.724 -0.151 2.038 1.443 -0.148 -0.074 RESID 57 (S): -1.269 0.256 2.329 -0.326 -0.224 0.753 RESID 58 (D): 3.713 0.010 0.355 0.617 -0.370 0.461 RESID 59 (Y): 0.026 -0.100 -0.067 1.530 1.649 0.125 RESID 60 (N): 1.254 0.013 -0.394 0.066 0.013 0.542 RESID 61 (I): -1.011 -0.150 -0.500 -0.662 -0.561 -0.629 RESID 62 (Q): -0.218 -0.221 0.609 0.066 -1.835 -0.301 RESID 63 (K): -0.396 -0.296 -1.088 0.917 0.504 -0.181 RESID 64 (E): -5.913 -0.388 -0.553 0.210 -2.422 0.470 RESID 65 (S): 0.396 -0.049 -1.447 2.038 0.191 0.025 RESID 66 (T): 0.320 -0.104 0.355 0.479 -0.592 0.483 RESID 67 (L): 1.975 -0.034 0.078 -0.116 -0.043 0.917 RESID 68 (H): -1.936 0.092 -1.752 0.428 0.684 -0.077 RESID 69 (L): -3.299 0.202 0.408 -1.477 1.743 0.414 RESID 70 (V): -0.994 -0.064 -0.490 -0.169 0.448 0.157 RESID 71 (L): -3.003 -0.396 0.391 1.274 -0.583 -0.378 RESID 72 (R): 2.969 -0.433 1.162 0.557 -2.237 0.196 DATA CS_STAT_INFO N RMS: 2.228 ppm Count: 68 Average Difference: 0.814 +/- 2.090 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 74 Average Difference: -0.063 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.889 ppm Count: 71 Average Difference: -0.187 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 0.862 ppm Count: 71 Average Difference: -0.040 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 1.171 ppm Count: 67 Average Difference: -0.165 +/- 1.168 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 68 Average Difference: -0.137 +/- 0.488 ppm ############################################################################ For conformer 137: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.258 3.962 RESID 2 (Q): HA 5.249 5.249 5.269 -0.020 RESID 2 (Q): C 175.920 175.920 175.285 0.635 RESID 2 (Q): CA 55.080 55.080 54.624 0.456 RESID 2 (Q): CB 30.760 30.760 31.237 -0.477 RESID 2 (Q): H 8.900 8.900 8.401 0.499 RESID 3 (I): N 115.340 115.340 115.823 -0.483 RESID 3 (I): HA 4.213 4.213 4.139 0.074 RESID 3 (I): C 172.450 172.450 173.856 -1.406 RESID 3 (I): CA 59.570 59.570 59.354 0.216 RESID 3 (I): CB 42.210 42.210 41.082 1.128 RESID 3 (I): H 8.320 8.320 8.381 -0.061 RESID 4 (F): N 118.110 118.110 118.922 -0.812 RESID 4 (F): HA 5.630 5.630 5.319 0.311 RESID 4 (F): C 175.320 175.320 174.974 0.346 RESID 4 (F): CA 55.210 55.210 54.436 0.774 RESID 4 (F): CB 41.480 41.480 40.404 1.076 RESID 4 (F): H 8.610 8.610 7.896 0.714 RESID 5 (V): N 121.000 121.000 123.297 -2.297 RESID 5 (V): HA 4.725 4.725 4.400 0.325 RESID 5 (V): C 174.870 174.870 174.740 0.130 RESID 5 (V): CA 60.620 60.620 61.033 -0.413 RESID 5 (V): CB 34.230 34.230 34.453 -0.223 RESID 5 (V): H 9.300 9.300 9.177 0.123 RESID 6 (K): N 127.520 127.520 129.223 -1.703 RESID 6 (K): HA 5.367 5.367 4.910 0.457 RESID 6 (K): C 177.140 177.140 176.447 0.693 RESID 6 (K): CA 54.520 54.520 55.191 -0.671 RESID 6 (K): CB 35.050 35.050 34.093 0.957 RESID 6 (K): H 8.820 8.820 8.564 0.256 RESID 7 (T): N 115.400 115.400 118.597 -3.197 RESID 7 (T): HA 4.970 4.970 4.637 0.333 RESID 7 (T): C 176.910 176.910 175.686 1.224 RESID 7 (T): CA 60.470 60.470 60.249 0.221 RESID 7 (T): CB 70.630 70.630 70.856 -0.226 RESID 7 (T): H 8.730 8.730 8.009 0.721 RESID 8 (L): N 121.330 121.330 119.970 1.360 RESID 8 (L): HA 4.310 4.310 4.225 0.085 RESID 8 (L): C 178.800 178.800 178.474 0.326 RESID 8 (L): CA 57.580 57.580 57.602 -0.022 RESID 8 (L): CB 41.970 41.970 41.470 0.500 RESID 8 (L): H 9.100 9.100 8.644 0.456 RESID 9 (T): N 105.590 105.590 106.961 -1.371 RESID 9 (T): HA 4.428 4.428 4.206 0.222 RESID 9 (T): C 175.520 175.520 176.011 -0.491 RESID 9 (T): CA 61.400 61.400 62.086 -0.686 RESID 9 (T): CB 69.140 69.140 68.889 0.251 RESID 9 (T): H 7.630 7.630 7.835 -0.205 RESID 10 (G): N 108.890 108.890 110.601 -1.711 RESID 10 (G): C 174.070 174.070 174.338 -0.268 RESID 10 (G): CA 45.460 45.460 45.213 0.247 RESID 10 (G): H 7.810 7.810 7.850 -0.040 RESID 11 (K): N 121.600 121.600 121.741 -0.141 RESID 11 (K): HA 4.361 4.361 4.060 0.301 RESID 11 (K): C 175.940 175.940 175.682 0.258 RESID 11 (K): CA 56.280 56.280 56.897 -0.617 RESID 11 (K): CB 33.200 33.200 32.432 0.768 RESID 11 (K): H 7.280 7.280 7.971 -0.691 RESID 12 (T): N 120.440 120.440 118.499 1.941 RESID 12 (T): HA 5.046 5.046 4.379 0.667 RESID 12 (T): C 174.320 174.320 174.564 -0.244 RESID 12 (T): CA 62.390 62.390 62.412 -0.022 RESID 12 (T): CB 69.910 69.910 69.144 0.766 RESID 12 (T): H 8.650 8.650 8.236 0.414 RESID 13 (I): N 127.110 127.110 125.211 1.899 RESID 13 (I): HA 4.544 4.544 4.674 -0.130 RESID 13 (I): C 175.220 175.220 174.183 1.037 RESID 13 (I): CA 59.980 59.980 59.615 0.365 RESID 13 (I): CB 40.950 40.950 40.594 0.355 RESID 13 (I): H 9.450 9.450 8.718 0.732 RESID 14 (T): N 121.520 121.520 123.818 -2.298 RESID 14 (T): HA 4.964 4.964 5.082 -0.118 RESID 14 (T): C 173.790 173.790 174.320 -0.530 RESID 14 (T): CA 61.940 61.940 61.948 -0.008 RESID 14 (T): CB 69.650 69.650 69.710 -0.060 RESID 14 (T): H 8.710 8.710 8.403 0.307 RESID 15 (L): N 124.800 124.800 127.481 -2.681 RESID 15 (L): HA 4.780 4.780 4.668 0.112 RESID 15 (L): C 174.670 174.670 175.730 -1.060 RESID 15 (L): CA 52.830 52.830 53.612 -0.782 RESID 15 (L): CB 47.070 47.070 43.747 3.323 RESID 15 (L): H 8.710 8.710 8.578 0.132 RESID 16 (E): N 122.160 122.160 123.509 -1.349 RESID 16 (E): HA 4.917 4.917 4.995 -0.078 RESID 16 (E): C 175.860 175.860 175.775 0.085 RESID 16 (E): CA 54.820 54.820 54.065 0.756 RESID 16 (E): CB 29.450 29.450 29.442 0.008 RESID 16 (E): H 8.140 8.140 8.608 -0.468 RESID 17 (V): N 117.210 117.210 118.464 -1.254 RESID 17 (V): HA 4.714 4.714 4.431 0.283 RESID 17 (V): C 174.160 174.160 174.963 -0.803 RESID 17 (V): CA 58.430 58.430 59.296 -0.866 RESID 17 (V): CB 36.400 36.400 34.574 1.826 RESID 17 (V): H 8.900 8.900 8.277 0.623 RESID 18 (E): N 118.990 118.990 121.955 -2.965 RESID 18 (E): HA 5.079 5.079 4.926 0.153 RESID 18 (E): C 176.160 176.160 175.450 0.710 RESID 18 (E): CA 52.720 52.720 52.288 0.432 RESID 18 (E): CB 30.310 30.310 30.419 -0.109 RESID 18 (E): H 8.640 8.640 8.739 -0.099 RESID 19 (P): HA 4.141 4.141 4.091 0.050 RESID 19 (P): C 175.310 175.310 178.135 -2.825 RESID 19 (P): CA 65.470 65.470 65.941 -0.471 RESID 19 (P): CB 31.950 31.950 31.932 0.018 RESID 20 (S): N 103.400 103.400 109.723 -6.323 RESID 20 (S): HA 4.370 4.370 4.291 0.079 RESID 20 (S): C 174.660 174.660 174.613 0.047 RESID 20 (S): CA 57.400 57.400 58.821 -1.421 RESID 20 (S): CB 63.370 63.370 62.826 0.544 RESID 20 (S): H 7.040 7.040 8.069 -1.029 RESID 21 (D): N 123.480 123.480 122.776 0.704 RESID 21 (D): HA 4.695 4.695 4.600 0.095 RESID 21 (D): C 176.360 176.360 176.055 0.305 RESID 21 (D): CA 55.700 55.700 55.839 -0.139 RESID 21 (D): CB 40.800 40.800 41.559 -0.759 RESID 21 (D): H 8.030 8.030 7.883 0.147 RESID 22 (T): N 108.800 108.800 111.548 -2.748 RESID 22 (T): HA 4.920 4.920 4.399 0.521 RESID 22 (T): C 176.750 176.750 175.921 0.829 RESID 22 (T): CA 59.690 59.690 62.175 -2.485 RESID 22 (T): CB 71.200 71.200 70.815 0.385 RESID 22 (T): H 7.900 7.900 8.230 -0.330 RESID 23 (I): N 121.190 121.190 124.138 -2.948 RESID 23 (I): HA 3.657 3.657 3.839 -0.182 RESID 23 (I): C 179.040 179.040 177.410 1.630 RESID 23 (I): CA 62.260 62.260 62.822 -0.562 RESID 23 (I): CB 34.350 34.350 36.553 -2.203 RESID 23 (I): H 8.560 8.560 8.623 -0.063 RESID 24 (E): N 120.830 120.830 121.210 -0.380 RESID 24 (E): HA 3.917 3.917 4.108 -0.191 RESID 24 (E): C 178.640 178.640 178.852 -0.212 RESID 24 (E): CA 60.220 60.220 59.468 0.752 RESID 24 (E): CB 28.280 28.280 29.609 -1.329 RESID 24 (E): H 9.760 9.760 7.796 1.964 RESID 25 (N): N 120.570 120.570 117.822 2.748 RESID 25 (N): HA 4.525 4.525 4.592 -0.067 RESID 25 (N): C 178.380 178.380 177.575 0.805 RESID 25 (N): CA 56.060 56.060 55.707 0.353 RESID 25 (N): CB 38.450 38.450 39.075 -0.625 RESID 25 (N): H 7.920 7.920 7.747 0.173 RESID 26 (V): N 121.710 121.710 120.980 0.730 RESID 26 (V): HA 3.397 3.397 3.951 -0.554 RESID 26 (V): C 177.950 177.950 177.353 0.597 RESID 26 (V): CA 67.660 67.660 63.932 3.728 RESID 26 (V): CB 30.840 30.840 31.488 -0.648 RESID 26 (V): H 8.070 8.070 8.194 -0.124 RESID 27 (K): N 118.860 118.860 120.104 -1.244 RESID 27 (K): HA 4.580 4.580 4.262 0.318 RESID 27 (K): C 180.550 180.550 178.684 1.866 RESID 27 (K): CA 59.250 59.250 59.562 -0.312 RESID 27 (K): CB 33.730 33.730 32.091 1.639 RESID 27 (K): H 8.560 8.560 8.657 -0.097 RESID 28 (A): N 123.440 123.440 122.632 0.808 RESID 28 (A): HA 4.160 4.160 4.083 0.077 RESID 28 (A): C 180.300 180.300 179.051 1.249 RESID 28 (A): CA 55.370 55.370 55.047 0.323 RESID 28 (A): CB 17.710 17.710 18.260 -0.550 RESID 28 (A): H 8.060 8.060 7.569 0.491 RESID 29 (K): N 119.940 119.940 119.667 0.273 RESID 29 (K): HA 4.207 4.207 4.226 -0.019 RESID 29 (K): C 180.320 180.320 179.361 0.959 RESID 29 (K): CA 59.650 59.650 59.356 0.294 RESID 29 (K): CB 33.290 33.290 32.213 1.077 RESID 29 (K): H 7.850 7.850 7.712 0.138 RESID 30 (I): N 121.080 121.080 119.883 1.197 RESID 30 (I): HA 3.507 3.507 3.617 -0.110 RESID 30 (I): C 178.310 178.310 177.510 0.800 RESID 30 (I): CA 66.150 66.150 65.081 1.069 RESID 30 (I): CB 36.800 36.800 37.340 -0.540 RESID 30 (I): H 8.280 8.280 7.932 0.348 RESID 31 (Q): N 123.490 123.490 120.195 3.295 RESID 31 (Q): HA 3.829 3.829 3.987 -0.158 RESID 31 (Q): C 178.890 178.890 178.625 0.265 RESID 31 (Q): CA 60.000 60.000 59.144 0.856 RESID 31 (Q): CB 27.720 27.720 28.451 -0.731 RESID 31 (Q): H 8.580 8.580 7.697 0.883 RESID 32 (D): N 119.360 119.360 121.002 -1.642 RESID 32 (D): HA 4.354 4.354 4.463 -0.109 RESID 32 (D): C 177.250 177.250 178.063 -0.813 RESID 32 (D): CA 57.190 57.190 56.663 0.527 RESID 32 (D): CB 40.580 40.580 40.459 0.121 RESID 32 (D): H 8.010 8.010 8.266 -0.256 RESID 33 (K): N 115.130 115.130 119.317 -4.187 RESID 33 (K): HA 4.337 4.337 4.216 0.121 RESID 33 (K): C 177.870 177.870 178.087 -0.217 RESID 33 (K): CA 58.050 58.050 58.343 -0.293 RESID 33 (K): CB 34.170 34.170 33.206 0.964 RESID 33 (K): H 7.430 7.430 7.840 -0.410 RESID 34 (E): N 113.870 113.870 114.841 -0.971 RESID 34 (E): HA 4.625 4.625 4.517 0.108 RESID 34 (E): C 177.840 177.840 176.839 1.001 RESID 34 (E): CA 55.170 55.170 56.122 -0.952 RESID 34 (E): CB 32.660 32.660 31.226 1.434 RESID 34 (E): H 8.740 8.740 8.238 0.502 RESID 35 (G): N 108.650 108.650 109.719 -1.069 RESID 35 (G): C 173.960 173.960 174.422 -0.462 RESID 35 (G): CA 46.080 46.080 45.892 0.189 RESID 35 (G): H 8.530 8.530 8.251 0.279 RESID 36 (I): N 119.880 119.880 118.367 1.513 RESID 36 (I): HA 4.445 4.445 4.424 0.021 RESID 36 (I): C 173.590 173.590 173.902 -0.312 RESID 36 (I): CA 57.750 57.750 57.776 -0.026 RESID 36 (I): CB 40.580 40.580 37.674 2.906 RESID 36 (I): H 6.150 6.150 7.526 -1.376 RESID 37 (P): HA 4.634 4.634 4.641 -0.007 RESID 37 (P): C 176.940 176.940 176.246 0.694 RESID 37 (P): CA 61.660 61.660 61.822 -0.162 RESID 37 (P): CB 31.850 31.850 31.312 0.538 RESID 38 (P): HA 4.117 4.117 4.127 -0.010 RESID 38 (P): C 178.320 178.320 178.746 -0.426 RESID 38 (P): CA 66.260 66.260 65.663 0.597 RESID 38 (P): CB 32.890 32.890 31.876 1.014 RESID 39 (D): N 113.380 113.380 116.530 -3.150 RESID 39 (D): HA 4.430 4.430 4.299 0.131 RESID 39 (D): C 177.090 177.090 177.451 -0.361 RESID 39 (D): CA 55.640 55.640 56.900 -1.260 RESID 39 (D): CB 39.540 39.540 40.749 -1.209 RESID 39 (D): H 8.550 8.550 8.653 -0.103 RESID 40 (Q): N 116.780 116.780 115.613 1.167 RESID 40 (Q): HA 4.464 4.464 4.636 -0.172 RESID 40 (Q): C 175.380 175.380 176.281 -0.901 RESID 40 (Q): CA 55.640 55.640 55.875 -0.235 RESID 40 (Q): CB 30.140 30.140 29.940 0.200 RESID 40 (Q): H 7.820 7.820 7.580 0.240 RESID 41 (Q): N 117.720 117.720 119.318 -1.598 RESID 41 (Q): HA 4.244 4.244 4.440 -0.196 RESID 41 (Q): C 176.300 176.300 174.586 1.714 RESID 41 (Q): CA 56.470 56.470 55.924 0.546 RESID 41 (Q): CB 31.650 31.650 30.234 1.416 RESID 41 (Q): H 7.480 7.480 7.380 0.100 RESID 42 (R): N 122.680 122.680 124.160 -1.480 RESID 42 (R): HA 4.500 4.500 4.625 -0.125 RESID 42 (R): C 174.050 174.050 174.082 -0.032 RESID 42 (R): CA 55.050 55.050 54.773 0.277 RESID 42 (R): CB 31.750 31.750 32.254 -0.504 RESID 42 (R): H 8.530 8.530 8.348 0.182 RESID 43 (L): N 124.040 124.040 127.526 -3.486 RESID 43 (L): C 175.290 175.290 176.285 -0.995 RESID 43 (L): CA 52.980 52.980 54.449 -1.469 RESID 43 (L): CB 45.790 45.790 43.241 2.549 RESID 43 (L): H 8.820 8.820 8.732 0.088 RESID 44 (I): N 121.920 121.920 122.402 -0.482 RESID 44 (I): HA 4.992 4.992 5.047 -0.055 RESID 44 (I): C 176.060 176.060 174.504 1.556 RESID 44 (I): CA 58.980 58.980 60.386 -1.406 RESID 44 (I): CB 41.420 41.420 41.078 0.342 RESID 44 (I): H 9.030 9.030 7.973 1.057 RESID 45 (F): N 125.390 125.390 127.670 -2.280 RESID 45 (F): HA 5.045 5.045 5.070 -0.025 RESID 45 (F): C 174.470 174.470 174.452 0.018 RESID 45 (F): CA 57.020 57.020 56.259 0.761 RESID 45 (F): CB 43.760 43.760 43.402 0.358 RESID 45 (F): H 8.830 8.830 8.933 -0.103 RESID 46 (A): N 132.200 132.200 129.256 2.944 RESID 46 (A): HA 3.690 3.690 3.615 0.075 RESID 46 (A): C 177.290 177.290 177.489 -0.199 RESID 46 (A): CA 52.540 52.540 53.111 -0.571 RESID 46 (A): CB 16.570 16.570 16.536 0.034 RESID 46 (A): H 8.810 8.810 8.626 0.184 RESID 47 (G): N 102.340 102.340 103.298 -0.958 RESID 47 (G): C 173.810 173.810 174.341 -0.531 RESID 47 (G): CA 45.350 45.350 45.373 -0.023 RESID 47 (G): H 8.130 8.130 8.504 -0.374 RESID 48 (K): N 121.570 121.570 121.701 -0.131 RESID 48 (K): HA 4.622 4.622 4.559 0.063 RESID 48 (K): C 174.700 174.700 175.803 -1.103 RESID 48 (K): CA 54.550 54.550 54.732 -0.182 RESID 48 (K): CB 34.530 34.530 34.278 0.252 RESID 48 (K): H 7.980 7.980 8.011 -0.031 RESID 49 (Q): N 122.410 122.410 123.550 -1.140 RESID 49 (Q): HA 4.560 4.560 4.453 0.107 RESID 49 (Q): C 175.670 175.670 175.871 -0.201 RESID 49 (Q): CA 55.740 55.740 56.499 -0.759 RESID 49 (Q): CB 29.000 29.000 29.141 -0.141 RESID 49 (Q): H 8.600 8.600 8.622 -0.022 RESID 50 (L): N 125.520 125.520 127.813 -2.293 RESID 50 (L): HA 4.090 4.090 3.829 0.261 RESID 50 (L): C 176.660 176.660 176.157 0.503 RESID 50 (L): CA 54.240 54.240 53.891 0.349 RESID 50 (L): CB 41.570 41.570 41.088 0.482 RESID 50 (L): H 8.530 8.530 8.069 0.461 RESID 51 (E): N 122.940 122.940 124.990 -2.050 RESID 51 (E): HA 4.488 4.488 4.308 0.180 RESID 51 (E): C 175.870 175.870 177.194 -1.324 RESID 51 (E): CA 55.960 55.960 56.671 -0.711 RESID 51 (E): CB 31.570 31.570 30.663 0.907 RESID 51 (E): H 8.400 8.400 8.586 -0.186 RESID 52 (D): N 120.030 120.030 124.926 -4.896 RESID 52 (D): HA 4.359 4.359 4.446 -0.087 RESID 52 (D): C 177.330 177.330 178.420 -1.090 RESID 52 (D): CA 56.960 56.960 58.172 -1.212 RESID 52 (D): CB 40.850 40.850 40.762 0.088 RESID 52 (D): H 8.160 8.160 8.919 -0.759 RESID 53 (G): N 106.660 106.660 107.097 -0.437 RESID 53 (G): C 174.870 174.870 174.072 0.798 RESID 53 (G): CA 45.170 45.170 45.070 0.100 RESID 53 (G): H 9.390 9.390 8.480 0.910 RESID 54 (R): N 119.050 119.050 121.726 -2.676 RESID 54 (R): HA 4.695 4.695 4.556 0.139 RESID 54 (R): C 175.350 175.350 175.833 -0.483 RESID 54 (R): CA 54.390 54.390 54.797 -0.407 RESID 54 (R): CB 32.650 32.650 32.492 0.158 RESID 54 (R): H 7.460 7.460 7.427 0.033 RESID 55 (T): N 108.400 108.400 114.596 -6.196 RESID 55 (T): HA 5.240 5.240 4.699 0.541 RESID 55 (T): C 176.560 176.560 176.575 -0.015 RESID 55 (T): CA 59.690 59.690 61.126 -1.436 RESID 55 (T): CB 72.260 72.260 70.495 1.765 RESID 55 (T): H 8.730 8.730 8.824 -0.094 RESID 56 (L): N 117.920 117.920 121.741 -3.821 RESID 56 (L): HA 4.060 4.060 4.024 0.036 RESID 56 (L): C 180.810 180.810 178.829 1.981 RESID 56 (L): CA 58.710 58.710 58.545 0.165 RESID 56 (L): CB 40.370 40.370 41.056 -0.687 RESID 56 (L): H 8.140 8.140 8.621 -0.481 RESID 57 (S): N 113.330 113.330 113.947 -0.617 RESID 57 (S): HA 4.370 4.370 4.083 0.287 RESID 57 (S): C 178.310 178.310 177.047 1.263 RESID 57 (S): CA 61.080 61.080 61.339 -0.259 RESID 57 (S): CB 62.530 62.530 62.768 -0.238 RESID 57 (S): H 8.470 8.470 7.930 0.540 RESID 58 (D): N 124.190 124.190 122.334 1.856 RESID 58 (D): HA 4.296 4.296 4.281 0.015 RESID 58 (D): C 177.400 177.400 177.497 -0.097 RESID 58 (D): CA 57.180 57.180 56.764 0.416 RESID 58 (D): CB 40.100 40.100 40.370 -0.270 RESID 58 (D): H 7.930 7.930 8.076 -0.146 RESID 59 (Y): N 115.510 115.510 114.552 0.958 RESID 59 (Y): HA 4.670 4.670 4.668 0.002 RESID 59 (Y): C 174.700 174.700 174.983 -0.283 RESID 59 (Y): CA 58.250 58.250 56.740 1.510 RESID 59 (Y): CB 40.070 40.070 38.943 1.127 RESID 59 (Y): H 7.250 7.250 7.354 -0.104 RESID 60 (N): N 115.900 115.900 118.090 -2.190 RESID 60 (N): HA 4.355 4.355 4.401 -0.046 RESID 60 (N): C 174.340 174.340 175.040 -0.700 RESID 60 (N): CA 54.120 54.120 53.891 0.229 RESID 60 (N): CB 37.410 37.410 37.598 -0.188 RESID 60 (N): H 8.150 8.150 7.640 0.510 RESID 61 (I): N 118.600 118.600 120.361 -1.761 RESID 61 (I): HA 3.393 3.393 3.726 -0.333 RESID 61 (I): C 174.610 174.610 175.567 -0.957 RESID 61 (I): CA 62.420 62.420 62.501 -0.081 RESID 61 (I): CB 36.740 36.740 37.152 -0.412 RESID 61 (I): H 7.250 7.250 7.739 -0.489 RESID 62 (Q): N 124.740 124.740 126.477 -1.737 RESID 62 (Q): HA 4.506 4.506 4.606 -0.100 RESID 62 (Q): C 175.970 175.970 175.226 0.744 RESID 62 (Q): CA 53.660 53.660 53.367 0.293 RESID 62 (Q): CB 31.650 31.650 30.937 0.713 RESID 62 (Q): H 7.610 7.610 8.070 -0.460 RESID 63 (K): N 120.300 120.300 121.598 -1.298 RESID 63 (K): HA 4.001 4.001 3.791 0.210 RESID 63 (K): C 175.810 175.810 177.322 -1.512 RESID 63 (K): CA 57.790 57.790 58.508 -0.718 RESID 63 (K): CB 32.650 32.650 32.112 0.538 RESID 63 (K): H 8.490 8.490 8.569 -0.079 RESID 64 (E): N 113.950 113.950 121.612 -7.662 RESID 64 (E): HA 3.465 3.465 3.349 0.116 RESID 64 (E): C 175.250 175.250 175.364 -0.114 RESID 64 (E): CA 57.890 57.890 57.427 0.463 RESID 64 (E): CB 25.900 25.900 27.924 -2.024 RESID 64 (E): H 9.280 9.280 8.357 0.923 RESID 65 (S): N 114.730 114.730 114.364 0.366 RESID 65 (S): HA 4.640 4.640 4.484 0.156 RESID 65 (S): C 172.160 172.160 174.504 -2.344 RESID 65 (S): CA 60.890 60.890 59.556 1.334 RESID 65 (S): CB 64.910 64.910 63.659 1.251 RESID 65 (S): H 7.670 7.670 7.684 -0.014 RESID 66 (T): N 117.110 117.110 123.614 -6.504 RESID 66 (T): HA 5.270 5.270 4.716 0.554 RESID 66 (T): C 173.950 173.950 174.125 -0.175 RESID 66 (T): CA 62.340 62.340 62.885 -0.544 RESID 66 (T): CB 70.080 70.080 69.396 0.684 RESID 66 (T): H 8.730 8.730 8.503 0.227 RESID 67 (L): N 127.110 127.110 128.395 -1.285 RESID 67 (L): HA 5.060 5.060 4.640 0.420 RESID 67 (L): C 175.770 175.770 176.255 -0.485 RESID 67 (L): CA 53.900 53.900 54.235 -0.335 RESID 67 (L): CB 44.260 44.260 43.406 0.855 RESID 67 (L): H 9.410 9.410 8.675 0.735 RESID 68 (H): N 118.380 118.380 117.920 0.460 RESID 68 (H): HA 5.240 5.240 5.208 0.032 RESID 68 (H): C 173.150 173.150 174.330 -1.180 RESID 68 (H): CA 55.000 55.000 55.141 -0.141 RESID 68 (H): CB 30.530 30.530 33.415 -2.885 RESID 68 (H): H 9.230 9.230 8.874 0.356 RESID 69 (L): N 124.460 124.460 121.077 3.383 RESID 69 (L): HA 5.190 5.190 5.002 0.188 RESID 69 (L): C 175.270 175.270 175.302 -0.032 RESID 69 (L): CA 53.890 53.890 54.853 -0.964 RESID 69 (L): CB 44.380 44.380 45.533 -1.153 RESID 69 (L): H 8.340 8.340 8.198 0.142 RESID 70 (V): N 126.940 126.940 126.918 0.022 RESID 70 (V): HA 4.350 4.350 4.372 -0.022 RESID 70 (V): C 174.000 174.000 174.377 -0.377 RESID 70 (V): CA 60.800 60.800 61.025 -0.225 RESID 70 (V): CB 34.910 34.910 34.176 0.734 RESID 70 (V): H 9.200 9.200 8.751 0.449 RESID 71 (L): N 123.130 123.130 126.990 -3.860 RESID 71 (L): HA 5.060 5.060 5.121 -0.061 RESID 71 (L): C 177.830 177.830 176.803 1.027 RESID 71 (L): CA 53.940 53.940 53.812 0.128 RESID 71 (L): CB 42.850 42.850 42.349 0.501 RESID 71 (L): H 8.120 8.120 8.585 -0.465 RESID 72 (R): N 123.490 123.490 124.595 -1.105 RESID 72 (R): HA 4.301 4.301 4.693 -0.392 RESID 72 (R): C 175.350 175.350 175.875 -0.525 RESID 72 (R): CA 55.610 55.610 53.935 1.675 RESID 72 (R): CB 31.350 31.350 31.042 0.308 RESID 72 (R): H 8.580 8.580 8.880 -0.300 N HA C CA CB H RESID 3 (I): -0.483 0.074 -1.406 0.216 1.128 -0.061 RESID 4 (F): -0.812 0.311 0.346 0.774 1.076 0.714 RESID 5 (V): -2.297 0.325 0.130 -0.413 -0.223 0.123 RESID 6 (K): -1.703 0.457 0.693 -0.671 0.957 0.256 RESID 7 (T): -3.197 0.333 1.224 0.221 -0.226 0.721 RESID 8 (L): 1.360 0.085 0.326 -0.022 0.500 0.456 RESID 9 (T): -1.371 0.222 -0.491 -0.686 0.251 -0.205 RESID 10 (G): -1.711 ----- -0.268 0.247 ----- -0.040 RESID 11 (K): -0.141 0.301 0.258 -0.617 0.768 -0.691 RESID 12 (T): 1.941 0.667 -0.244 -0.022 0.766 0.414 RESID 13 (I): 1.899 -0.130 1.037 0.365 0.355 0.732 RESID 14 (T): -2.298 -0.118 -0.530 -0.008 -0.060 0.307 RESID 15 (L): -2.681 0.112 -1.060 -0.782 3.323 0.132 RESID 16 (E): -1.349 -0.078 0.085 0.756 0.008 -0.468 RESID 17 (V): -1.254 0.283 -0.803 -0.866 1.826 0.623 RESID 18 (E): -2.965 0.153 0.710 0.432 -0.109 -0.099 RESID 19 (P): ----- 0.050 -2.825 -0.471 0.018 ----- RESID 20 (S): -6.323 0.079 0.047 -1.421 0.544 -1.029 RESID 21 (D): 0.704 0.095 0.305 -0.139 -0.759 0.147 RESID 22 (T): -2.748 0.521 0.829 -2.485 0.385 -0.330 RESID 23 (I): -2.948 -0.182 1.630 -0.562 -2.203 -0.063 RESID 24 (E): -0.380 -0.191 -0.212 0.752 -1.329 1.964 RESID 25 (N): 2.748 -0.067 0.805 0.353 -0.625 0.173 RESID 26 (V): 0.730 -0.554 0.597 3.728 -0.648 -0.124 RESID 27 (K): -1.244 0.318 1.866 -0.312 1.639 -0.097 RESID 28 (A): 0.808 0.077 1.249 0.323 -0.550 0.491 RESID 29 (K): 0.273 -0.019 0.959 0.294 1.077 0.138 RESID 30 (I): 1.197 -0.110 0.800 1.069 -0.540 0.348 RESID 31 (Q): 3.295 -0.158 0.265 0.856 -0.731 0.883 RESID 32 (D): -1.642 -0.109 -0.813 0.527 0.121 -0.256 RESID 33 (K): -4.187 0.121 -0.217 -0.293 0.964 -0.410 RESID 34 (E): -0.971 0.108 1.001 -0.952 1.434 0.502 RESID 35 (G): -1.069 ----- -0.462 0.189 ----- 0.279 RESID 36 (I): 1.513 0.021 -0.312 -0.026 2.906 -1.376 RESID 37 (P): ----- -0.007 0.694 -0.162 0.538 ----- RESID 38 (P): ----- -0.010 -0.426 0.597 1.014 ----- RESID 39 (D): -3.150 0.131 -0.361 -1.260 -1.209 -0.103 RESID 40 (Q): 1.167 -0.172 -0.901 -0.235 0.200 0.240 RESID 41 (Q): -1.598 -0.196 1.714 0.546 1.416 0.100 RESID 42 (R): -1.480 -0.125 -0.032 0.277 -0.504 0.182 RESID 43 (L): -3.486 ----- -0.995 -1.469 2.549 0.088 RESID 44 (I): -0.482 -0.055 1.556 -1.406 0.342 1.057 RESID 45 (F): -2.280 -0.025 0.018 0.761 0.358 -0.103 RESID 46 (A): 2.944 0.075 -0.199 -0.571 0.034 0.184 RESID 47 (G): -0.958 ----- -0.531 -0.023 ----- -0.374 RESID 48 (K): -0.131 0.063 -1.103 -0.182 0.252 -0.031 RESID 49 (Q): -1.140 0.107 -0.201 -0.759 -0.141 -0.022 RESID 50 (L): -2.293 0.261 0.503 0.349 0.482 0.461 RESID 51 (E): -2.050 0.180 -1.324 -0.711 0.907 -0.186 RESID 52 (D): -4.896 -0.087 -1.090 -1.212 0.088 -0.759 RESID 53 (G): -0.437 ----- 0.798 0.100 ----- 0.910 RESID 54 (R): -2.676 0.139 -0.483 -0.407 0.158 0.033 RESID 55 (T): -6.196 0.541 -0.015 -1.436 1.765 -0.094 RESID 56 (L): -3.821 0.036 1.981 0.165 -0.687 -0.481 RESID 57 (S): -0.617 0.287 1.263 -0.259 -0.238 0.540 RESID 58 (D): 1.856 0.015 -0.097 0.416 -0.270 -0.146 RESID 59 (Y): 0.958 0.002 -0.283 1.510 1.127 -0.104 RESID 60 (N): -2.190 -0.046 -0.700 0.229 -0.188 0.510 RESID 61 (I): -1.761 -0.333 -0.957 -0.081 -0.412 -0.489 RESID 62 (Q): -1.737 -0.100 0.744 0.293 0.713 -0.460 RESID 63 (K): -1.298 0.210 -1.512 -0.718 0.538 -0.079 RESID 64 (E): -7.662 0.116 -0.114 0.463 -2.024 0.923 RESID 65 (S): 0.366 0.156 -2.344 1.334 1.251 -0.014 RESID 66 (T): -6.504 0.554 -0.175 -0.544 0.684 0.227 RESID 67 (L): -1.285 0.420 -0.485 -0.335 0.855 0.735 RESID 68 (H): 0.460 0.032 -1.180 -0.141 -2.885 0.356 RESID 69 (L): 3.383 0.188 -0.032 -0.964 -1.153 0.142 RESID 70 (V): 0.022 -0.022 -0.377 -0.225 0.734 0.449 RESID 71 (L): -3.860 -0.061 1.027 0.128 0.501 -0.465 RESID 72 (R): -1.105 -0.392 -0.525 1.675 0.308 -0.300 DATA CS_STAT_INFO N RMS: 2.612 ppm Count: 68 Average Difference: 1.136 +/- 2.370 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 74 Average Difference: -0.101 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 71 Average Difference: -0.000 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 0.867 ppm Count: 71 Average Difference: 0.049 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 67 Average Difference: -0.279 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 68 Average Difference: -0.111 +/- 0.516 ppm ############################################################################ For conformer 138: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 117.694 5.526 RESID 2 (Q): HA 5.249 5.249 5.451 -0.202 RESID 2 (Q): C 175.920 175.920 174.812 1.108 RESID 2 (Q): CA 55.080 55.080 54.288 0.792 RESID 2 (Q): CB 30.760 30.760 32.238 -1.478 RESID 2 (Q): H 8.900 8.900 8.231 0.669 RESID 3 (I): N 115.340 115.340 115.116 0.224 RESID 3 (I): HA 4.213 4.213 4.153 0.060 RESID 3 (I): C 172.450 172.450 173.742 -1.292 RESID 3 (I): CA 59.570 59.570 59.498 0.072 RESID 3 (I): CB 42.210 42.210 40.933 1.277 RESID 3 (I): H 8.320 8.320 8.195 0.125 RESID 4 (F): N 118.110 118.110 118.181 -0.071 RESID 4 (F): HA 5.630 5.630 5.383 0.247 RESID 4 (F): C 175.320 175.320 175.184 0.136 RESID 4 (F): CA 55.210 55.210 54.805 0.405 RESID 4 (F): CB 41.480 41.480 41.639 -0.159 RESID 4 (F): H 8.610 8.610 7.735 0.875 RESID 5 (V): N 121.000 121.000 120.045 0.955 RESID 5 (V): HA 4.725 4.725 5.077 -0.352 RESID 5 (V): C 174.870 174.870 174.716 0.154 RESID 5 (V): CA 60.620 60.620 60.910 -0.290 RESID 5 (V): CB 34.230 34.230 34.454 -0.224 RESID 5 (V): H 9.300 9.300 8.942 0.358 RESID 6 (K): N 127.520 127.520 127.800 -0.280 RESID 6 (K): HA 5.367 5.367 5.407 -0.040 RESID 6 (K): C 177.140 177.140 176.438 0.702 RESID 6 (K): CA 54.520 54.520 54.167 0.353 RESID 6 (K): CB 35.050 35.050 36.034 -0.984 RESID 6 (K): H 8.820 8.820 8.760 0.060 RESID 7 (T): N 115.400 115.400 116.149 -0.749 RESID 7 (T): HA 4.970 4.970 4.398 0.572 RESID 7 (T): C 176.910 176.910 175.401 1.509 RESID 7 (T): CA 60.470 60.470 60.422 0.048 RESID 7 (T): CB 70.630 70.630 70.112 0.518 RESID 7 (T): H 8.730 8.730 8.689 0.041 RESID 8 (L): N 121.330 121.330 119.611 1.719 RESID 8 (L): HA 4.310 4.310 4.267 0.043 RESID 8 (L): C 178.800 178.800 177.493 1.307 RESID 8 (L): CA 57.580 57.580 57.363 0.217 RESID 8 (L): CB 41.970 41.970 42.009 -0.039 RESID 8 (L): H 9.100 9.100 8.671 0.429 RESID 9 (T): N 105.590 105.590 107.596 -2.006 RESID 9 (T): HA 4.428 4.428 4.426 0.002 RESID 9 (T): C 175.520 175.520 175.574 -0.054 RESID 9 (T): CA 61.400 61.400 61.553 -0.153 RESID 9 (T): CB 69.140 69.140 70.614 -1.474 RESID 9 (T): H 7.630 7.630 7.744 -0.114 RESID 10 (G): N 108.890 108.890 110.829 -1.939 RESID 10 (G): C 174.070 174.070 173.811 0.259 RESID 10 (G): CA 45.460 45.460 44.879 0.581 RESID 10 (G): H 7.810 7.810 7.543 0.267 RESID 11 (K): N 121.600 121.600 121.181 0.419 RESID 11 (K): HA 4.361 4.361 4.412 -0.051 RESID 11 (K): C 175.940 175.940 175.223 0.717 RESID 11 (K): CA 56.280 56.280 57.056 -0.776 RESID 11 (K): CB 33.200 33.200 33.431 -0.231 RESID 11 (K): H 7.280 7.280 8.073 -0.793 RESID 12 (T): N 120.440 120.440 116.870 3.570 RESID 12 (T): HA 5.046 5.046 5.515 -0.469 RESID 12 (T): C 174.320 174.320 174.140 0.180 RESID 12 (T): CA 62.390 62.390 61.006 1.384 RESID 12 (T): CB 69.910 69.910 71.044 -1.134 RESID 12 (T): H 8.650 8.650 8.266 0.384 RESID 13 (I): N 127.110 127.110 123.578 3.532 RESID 13 (I): HA 4.544 4.544 4.459 0.085 RESID 13 (I): C 175.220 175.220 173.893 1.327 RESID 13 (I): CA 59.980 59.980 61.330 -1.350 RESID 13 (I): CB 40.950 40.950 41.415 -0.465 RESID 13 (I): H 9.450 9.450 8.768 0.682 RESID 14 (T): N 121.520 121.520 122.899 -1.379 RESID 14 (T): HA 4.964 4.964 4.896 0.068 RESID 14 (T): C 173.790 173.790 173.736 0.054 RESID 14 (T): CA 61.940 61.940 61.860 0.080 RESID 14 (T): CB 69.650 69.650 69.934 -0.284 RESID 14 (T): H 8.710 8.710 8.363 0.347 RESID 15 (L): N 124.800 124.800 127.792 -2.992 RESID 15 (L): HA 4.780 4.780 4.756 0.024 RESID 15 (L): C 174.670 174.670 175.038 -0.368 RESID 15 (L): CA 52.830 52.830 53.871 -1.041 RESID 15 (L): CB 47.070 47.070 45.535 1.535 RESID 15 (L): H 8.710 8.710 8.521 0.189 RESID 16 (E): N 122.160 122.160 123.759 -1.599 RESID 16 (E): HA 4.917 4.917 5.135 -0.218 RESID 16 (E): C 175.860 175.860 175.952 -0.092 RESID 16 (E): CA 54.820 54.820 55.559 -0.739 RESID 16 (E): CB 29.450 29.450 31.214 -1.764 RESID 16 (E): H 8.140 8.140 8.707 -0.567 RESID 17 (V): N 117.210 117.210 121.159 -3.949 RESID 17 (V): HA 4.714 4.714 4.804 -0.090 RESID 17 (V): C 174.160 174.160 174.626 -0.466 RESID 17 (V): CA 58.430 58.430 60.059 -1.629 RESID 17 (V): CB 36.400 36.400 35.392 1.008 RESID 17 (V): H 8.900 8.900 8.633 0.267 RESID 18 (E): N 118.990 118.990 122.572 -3.582 RESID 18 (E): HA 5.079 5.079 4.891 0.188 RESID 18 (E): C 176.160 176.160 175.822 0.338 RESID 18 (E): CA 52.720 52.720 52.776 -0.056 RESID 18 (E): CB 30.310 30.310 30.725 -0.415 RESID 18 (E): H 8.640 8.640 8.398 0.242 RESID 19 (P): HA 4.141 4.141 4.342 -0.201 RESID 19 (P): C 175.310 175.310 178.188 -2.878 RESID 19 (P): CA 65.470 65.470 65.093 0.377 RESID 19 (P): CB 31.950 31.950 31.876 0.074 RESID 20 (S): N 103.400 103.400 112.771 -9.371 RESID 20 (S): HA 4.370 4.370 4.219 0.151 RESID 20 (S): C 174.660 174.660 174.068 0.592 RESID 20 (S): CA 57.400 57.400 60.270 -2.870 RESID 20 (S): CB 63.370 63.370 62.809 0.561 RESID 20 (S): H 7.040 7.040 8.063 -1.023 RESID 21 (D): N 123.480 123.480 122.823 0.657 RESID 21 (D): HA 4.695 4.695 4.670 0.025 RESID 21 (D): C 176.360 176.360 176.349 0.011 RESID 21 (D): CA 55.700 55.700 55.832 -0.132 RESID 21 (D): CB 40.800 40.800 41.414 -0.614 RESID 21 (D): H 8.030 8.030 7.801 0.229 RESID 22 (T): N 108.800 108.800 116.115 -7.315 RESID 22 (T): HA 4.920 4.920 4.600 0.320 RESID 22 (T): C 176.750 176.750 176.537 0.213 RESID 22 (T): CA 59.690 59.690 61.853 -2.163 RESID 22 (T): CB 71.200 71.200 70.096 1.104 RESID 22 (T): H 7.900 7.900 8.598 -0.698 RESID 23 (I): N 121.190 121.190 122.915 -1.725 RESID 23 (I): HA 3.657 3.657 3.686 -0.029 RESID 23 (I): C 179.040 179.040 177.716 1.324 RESID 23 (I): CA 62.260 62.260 63.332 -1.072 RESID 23 (I): CB 34.350 34.350 36.357 -2.007 RESID 23 (I): H 8.560 8.560 9.095 -0.535 RESID 24 (E): N 120.830 120.830 119.674 1.156 RESID 24 (E): HA 3.917 3.917 3.977 -0.060 RESID 24 (E): C 178.640 178.640 178.351 0.289 RESID 24 (E): CA 60.220 60.220 59.443 0.777 RESID 24 (E): CB 28.280 28.280 29.351 -1.071 RESID 24 (E): H 9.760 9.760 7.978 1.782 RESID 25 (N): N 120.570 120.570 118.410 2.160 RESID 25 (N): HA 4.525 4.525 4.505 0.020 RESID 25 (N): C 178.380 178.380 177.807 0.573 RESID 25 (N): CA 56.060 56.060 55.815 0.246 RESID 25 (N): CB 38.450 38.450 38.526 -0.076 RESID 25 (N): H 7.920 7.920 7.565 0.355 RESID 26 (V): N 121.710 121.710 121.050 0.660 RESID 26 (V): HA 3.397 3.397 3.460 -0.063 RESID 26 (V): C 177.950 177.950 177.647 0.303 RESID 26 (V): CA 67.660 67.660 66.854 0.806 RESID 26 (V): CB 30.840 30.840 31.257 -0.417 RESID 26 (V): H 8.070 8.070 7.747 0.323 RESID 27 (K): N 118.860 118.860 119.238 -0.378 RESID 27 (K): HA 4.580 4.580 4.188 0.392 RESID 27 (K): C 180.550 180.550 179.000 1.550 RESID 27 (K): CA 59.250 59.250 59.484 -0.234 RESID 27 (K): CB 33.730 33.730 32.246 1.484 RESID 27 (K): H 8.560 8.560 7.730 0.830 RESID 28 (A): N 123.440 123.440 121.160 2.280 RESID 28 (A): HA 4.160 4.160 4.098 0.062 RESID 28 (A): C 180.300 180.300 179.077 1.223 RESID 28 (A): CA 55.370 55.370 55.015 0.355 RESID 28 (A): CB 17.710 17.710 18.471 -0.761 RESID 28 (A): H 8.060 8.060 8.441 -0.381 RESID 29 (K): N 119.940 119.940 118.891 1.049 RESID 29 (K): HA 4.207 4.207 4.059 0.148 RESID 29 (K): C 180.320 180.320 178.716 1.604 RESID 29 (K): CA 59.650 59.650 58.945 0.705 RESID 29 (K): CB 33.290 33.290 32.365 0.925 RESID 29 (K): H 7.850 7.850 7.492 0.358 RESID 30 (I): N 121.080 121.080 120.471 0.609 RESID 30 (I): HA 3.507 3.507 3.664 -0.157 RESID 30 (I): C 178.310 178.310 177.193 1.117 RESID 30 (I): CA 66.150 66.150 65.122 1.028 RESID 30 (I): CB 36.800 36.800 38.011 -1.211 RESID 30 (I): H 8.280 8.280 8.198 0.082 RESID 31 (Q): N 123.490 123.490 119.959 3.531 RESID 31 (Q): HA 3.829 3.829 3.961 -0.132 RESID 31 (Q): C 178.890 178.890 177.664 1.226 RESID 31 (Q): CA 60.000 60.000 59.109 0.891 RESID 31 (Q): CB 27.720 27.720 28.432 -0.712 RESID 31 (Q): H 8.580 8.580 8.399 0.181 RESID 32 (D): N 119.360 119.360 117.466 1.894 RESID 32 (D): HA 4.354 4.354 4.467 -0.113 RESID 32 (D): C 177.250 177.250 177.546 -0.296 RESID 32 (D): CA 57.190 57.190 56.223 0.967 RESID 32 (D): CB 40.580 40.580 40.907 -0.327 RESID 32 (D): H 8.010 8.010 7.733 0.277 RESID 33 (K): N 115.130 115.130 117.255 -2.125 RESID 33 (K): HA 4.337 4.337 4.473 -0.136 RESID 33 (K): C 177.870 177.870 177.957 -0.087 RESID 33 (K): CA 58.050 58.050 56.920 1.130 RESID 33 (K): CB 34.170 34.170 34.693 -0.523 RESID 33 (K): H 7.430 7.430 7.559 -0.129 RESID 34 (E): N 113.870 113.870 116.967 -3.097 RESID 34 (E): HA 4.625 4.625 4.371 0.254 RESID 34 (E): C 177.840 177.840 177.517 0.323 RESID 34 (E): CA 55.170 55.170 56.260 -1.090 RESID 34 (E): CB 32.660 32.660 30.539 2.121 RESID 34 (E): H 8.740 8.740 8.230 0.510 RESID 35 (G): N 108.650 108.650 108.579 0.071 RESID 35 (G): C 173.960 173.960 174.222 -0.262 RESID 35 (G): CA 46.080 46.080 45.928 0.152 RESID 35 (G): H 8.530 8.530 7.939 0.592 RESID 36 (I): N 119.880 119.880 121.353 -1.473 RESID 36 (I): HA 4.445 4.445 4.409 0.036 RESID 36 (I): C 173.590 173.590 174.356 -0.766 RESID 36 (I): CA 57.750 57.750 57.789 -0.039 RESID 36 (I): CB 40.580 40.580 38.692 1.888 RESID 36 (I): H 6.150 6.150 7.672 -1.522 RESID 37 (P): HA 4.634 4.634 4.868 -0.234 RESID 37 (P): C 176.940 176.940 176.428 0.512 RESID 37 (P): CA 61.660 61.660 60.743 0.917 RESID 37 (P): CB 31.850 31.850 31.613 0.237 RESID 38 (P): HA 4.117 4.117 4.279 -0.162 RESID 38 (P): C 178.320 178.320 178.077 0.243 RESID 38 (P): CA 66.260 66.260 65.063 1.197 RESID 38 (P): CB 32.890 32.890 31.556 1.334 RESID 39 (D): N 113.380 113.380 117.319 -3.939 RESID 39 (D): HA 4.430 4.430 4.364 0.066 RESID 39 (D): C 177.090 177.090 176.921 0.169 RESID 39 (D): CA 55.640 55.640 56.832 -1.192 RESID 39 (D): CB 39.540 39.540 40.390 -0.850 RESID 39 (D): H 8.550 8.550 8.612 -0.062 RESID 40 (Q): N 116.780 116.780 116.138 0.642 RESID 40 (Q): HA 4.464 4.464 4.534 -0.070 RESID 40 (Q): C 175.380 175.380 176.133 -0.753 RESID 40 (Q): CA 55.640 55.640 55.318 0.322 RESID 40 (Q): CB 30.140 30.140 29.816 0.324 RESID 40 (Q): H 7.820 7.820 8.018 -0.198 RESID 41 (Q): N 117.720 117.720 120.261 -2.541 RESID 41 (Q): HA 4.244 4.244 4.444 -0.200 RESID 41 (Q): C 176.300 176.300 175.837 0.463 RESID 41 (Q): CA 56.470 56.470 57.170 -0.700 RESID 41 (Q): CB 31.650 31.650 29.180 2.470 RESID 41 (Q): H 7.480 7.480 7.492 -0.012 RESID 42 (R): N 122.680 122.680 121.068 1.612 RESID 42 (R): HA 4.500 4.500 4.657 -0.157 RESID 42 (R): C 174.050 174.050 174.833 -0.783 RESID 42 (R): CA 55.050 55.050 54.637 0.413 RESID 42 (R): CB 31.750 31.750 33.600 -1.850 RESID 42 (R): H 8.530 8.530 8.229 0.301 RESID 43 (L): N 124.040 124.040 123.308 0.732 RESID 43 (L): C 175.290 175.290 175.515 -0.225 RESID 43 (L): CA 52.980 52.980 54.126 -1.146 RESID 43 (L): CB 45.790 45.790 43.468 2.322 RESID 43 (L): H 8.820 8.820 8.844 -0.024 RESID 44 (I): N 121.920 121.920 122.800 -0.880 RESID 44 (I): HA 4.992 4.992 4.827 0.165 RESID 44 (I): C 176.060 176.060 174.289 1.771 RESID 44 (I): CA 58.980 58.980 60.361 -1.381 RESID 44 (I): CB 41.420 41.420 40.732 0.688 RESID 44 (I): H 9.030 9.030 8.383 0.647 RESID 45 (F): N 125.390 125.390 127.858 -2.468 RESID 45 (F): HA 5.045 5.045 4.922 0.123 RESID 45 (F): C 174.470 174.470 174.010 0.460 RESID 45 (F): CA 57.020 57.020 57.662 -0.642 RESID 45 (F): CB 43.760 43.760 42.633 1.127 RESID 45 (F): H 8.830 8.830 8.663 0.167 RESID 46 (A): N 132.200 132.200 129.623 2.577 RESID 46 (A): HA 3.690 3.690 3.647 0.043 RESID 46 (A): C 177.290 177.290 177.796 -0.506 RESID 46 (A): CA 52.540 52.540 52.215 0.326 RESID 46 (A): CB 16.570 16.570 16.587 -0.017 RESID 46 (A): H 8.810 8.810 8.296 0.514 RESID 47 (G): N 102.340 102.340 103.288 -0.948 RESID 47 (G): C 173.810 173.810 174.027 -0.217 RESID 47 (G): CA 45.350 45.350 45.088 0.262 RESID 47 (G): H 8.130 8.130 8.587 -0.457 RESID 48 (K): N 121.570 121.570 119.784 1.786 RESID 48 (K): HA 4.622 4.622 4.501 0.121 RESID 48 (K): C 174.700 174.700 175.641 -0.941 RESID 48 (K): CA 54.550 54.550 54.535 0.015 RESID 48 (K): CB 34.530 34.530 34.856 -0.326 RESID 48 (K): H 7.980 7.980 7.695 0.285 RESID 49 (Q): N 122.410 122.410 121.607 0.803 RESID 49 (Q): HA 4.560 4.560 4.472 0.088 RESID 49 (Q): C 175.670 175.670 176.355 -0.685 RESID 49 (Q): CA 55.740 55.740 56.381 -0.641 RESID 49 (Q): CB 29.000 29.000 29.374 -0.374 RESID 49 (Q): H 8.600 8.600 8.514 0.086 RESID 50 (L): N 125.520 125.520 124.240 1.280 RESID 50 (L): HA 4.090 4.090 4.104 -0.014 RESID 50 (L): C 176.660 176.660 176.346 0.314 RESID 50 (L): CA 54.240 54.240 54.084 0.156 RESID 50 (L): CB 41.570 41.570 41.953 -0.383 RESID 50 (L): H 8.530 8.530 8.211 0.319 RESID 51 (E): N 122.940 122.940 124.862 -1.922 RESID 51 (E): HA 4.488 4.488 4.472 0.016 RESID 51 (E): C 175.870 175.870 177.006 -1.136 RESID 51 (E): CA 55.960 55.960 55.593 0.367 RESID 51 (E): CB 31.570 31.570 31.512 0.059 RESID 51 (E): H 8.400 8.400 8.460 -0.060 RESID 52 (D): N 120.030 120.030 126.988 -6.958 RESID 52 (D): HA 4.359 4.359 4.602 -0.243 RESID 52 (D): C 177.330 177.330 176.357 0.973 RESID 52 (D): CA 56.960 56.960 55.800 1.160 RESID 52 (D): CB 40.850 40.850 40.929 -0.079 RESID 52 (D): H 8.160 8.160 8.905 -0.745 RESID 53 (G): N 106.660 106.660 106.299 0.361 RESID 53 (G): C 174.870 174.870 174.394 0.476 RESID 53 (G): CA 45.170 45.170 44.890 0.280 RESID 53 (G): H 9.390 9.390 8.853 0.537 RESID 54 (R): N 119.050 119.050 121.174 -2.124 RESID 54 (R): HA 4.695 4.695 4.635 0.060 RESID 54 (R): C 175.350 175.350 174.920 0.430 RESID 54 (R): CA 54.390 54.390 53.467 0.923 RESID 54 (R): CB 32.650 32.650 32.501 0.150 RESID 54 (R): H 7.460 7.460 7.498 -0.038 RESID 55 (T): N 108.400 108.400 110.570 -2.170 RESID 55 (T): HA 5.240 5.240 5.206 0.034 RESID 55 (T): C 176.560 176.560 176.193 0.367 RESID 55 (T): CA 59.690 59.690 59.394 0.296 RESID 55 (T): CB 72.260 72.260 71.877 0.383 RESID 55 (T): H 8.730 8.730 7.810 0.920 RESID 56 (L): N 117.920 117.920 121.204 -3.284 RESID 56 (L): HA 4.060 4.060 3.838 0.222 RESID 56 (L): C 180.810 180.810 178.850 1.960 RESID 56 (L): CA 58.710 58.710 58.740 -0.030 RESID 56 (L): CB 40.370 40.370 41.386 -1.016 RESID 56 (L): H 8.140 8.140 8.923 -0.783 RESID 57 (S): N 113.330 113.330 112.392 0.938 RESID 57 (S): HA 4.370 4.370 4.300 0.070 RESID 57 (S): C 178.310 178.310 176.118 2.192 RESID 57 (S): CA 61.080 61.080 60.113 0.967 RESID 57 (S): CB 62.530 62.530 62.650 -0.120 RESID 57 (S): H 8.470 8.470 7.790 0.680 RESID 58 (D): N 124.190 124.190 122.418 1.772 RESID 58 (D): HA 4.296 4.296 4.295 0.001 RESID 58 (D): C 177.400 177.400 177.381 0.019 RESID 58 (D): CA 57.180 57.180 56.934 0.246 RESID 58 (D): CB 40.100 40.100 40.460 -0.360 RESID 58 (D): H 7.930 7.930 7.819 0.111 RESID 59 (Y): N 115.510 115.510 115.551 -0.041 RESID 59 (Y): HA 4.670 4.670 4.595 0.075 RESID 59 (Y): C 174.700 174.700 175.406 -0.706 RESID 59 (Y): CA 58.250 58.250 57.614 0.636 RESID 59 (Y): CB 40.070 40.070 38.630 1.440 RESID 59 (Y): H 7.250 7.250 7.316 -0.066 RESID 60 (N): N 115.900 115.900 117.220 -1.320 RESID 60 (N): HA 4.355 4.355 4.394 -0.039 RESID 60 (N): C 174.340 174.340 174.597 -0.257 RESID 60 (N): CA 54.120 54.120 54.226 -0.106 RESID 60 (N): CB 37.410 37.410 37.223 0.187 RESID 60 (N): H 8.150 8.150 7.688 0.462 RESID 61 (I): N 118.600 118.600 119.787 -1.187 RESID 61 (I): HA 3.393 3.393 3.874 -0.481 RESID 61 (I): C 174.610 174.610 174.880 -0.270 RESID 61 (I): CA 62.420 62.420 61.711 0.709 RESID 61 (I): CB 36.740 36.740 37.245 -0.505 RESID 61 (I): H 7.250 7.250 7.907 -0.657 RESID 62 (Q): N 124.740 124.740 125.086 -0.346 RESID 62 (Q): HA 4.506 4.506 4.662 -0.156 RESID 62 (Q): C 175.970 175.970 175.661 0.309 RESID 62 (Q): CA 53.660 53.660 53.531 0.129 RESID 62 (Q): CB 31.650 31.650 31.356 0.294 RESID 62 (Q): H 7.610 7.610 7.795 -0.185 RESID 63 (K): N 120.300 120.300 120.102 0.198 RESID 63 (K): HA 4.001 4.001 4.134 -0.133 RESID 63 (K): C 175.810 175.810 177.213 -1.403 RESID 63 (K): CA 57.790 57.790 57.181 0.610 RESID 63 (K): CB 32.650 32.650 31.807 0.843 RESID 63 (K): H 8.490 8.490 8.498 -0.008 RESID 64 (E): N 113.950 113.950 119.238 -5.288 RESID 64 (E): HA 3.465 3.465 3.129 0.336 RESID 64 (E): C 175.250 175.250 175.368 -0.118 RESID 64 (E): CA 57.890 57.890 57.456 0.434 RESID 64 (E): CB 25.900 25.900 27.981 -2.081 RESID 64 (E): H 9.280 9.280 8.742 0.538 RESID 65 (S): N 114.730 114.730 114.865 -0.135 RESID 65 (S): HA 4.640 4.640 4.521 0.119 RESID 65 (S): C 172.160 172.160 174.417 -2.257 RESID 65 (S): CA 60.890 60.890 59.709 1.181 RESID 65 (S): CB 64.910 64.910 63.635 1.275 RESID 65 (S): H 7.670 7.670 7.323 0.347 RESID 66 (T): N 117.110 117.110 122.446 -5.336 RESID 66 (T): HA 5.270 5.270 4.882 0.388 RESID 66 (T): C 173.950 173.950 174.474 -0.524 RESID 66 (T): CA 62.340 62.340 62.585 -0.245 RESID 66 (T): CB 70.080 70.080 70.065 0.015 RESID 66 (T): H 8.730 8.730 8.326 0.404 RESID 67 (L): N 127.110 127.110 126.980 0.130 RESID 67 (L): HA 5.060 5.060 4.898 0.162 RESID 67 (L): C 175.770 175.770 175.155 0.615 RESID 67 (L): CA 53.900 53.900 54.093 -0.193 RESID 67 (L): CB 44.260 44.260 45.055 -0.795 RESID 67 (L): H 9.410 9.410 8.842 0.568 RESID 68 (H): N 118.380 118.380 121.036 -2.656 RESID 68 (H): HA 5.240 5.240 5.309 -0.069 RESID 68 (H): C 173.150 173.150 174.917 -1.767 RESID 68 (H): CA 55.000 55.000 53.971 1.029 RESID 68 (H): CB 30.530 30.530 31.113 -0.584 RESID 68 (H): H 9.230 9.230 9.098 0.132 RESID 69 (L): N 124.460 124.460 130.065 -5.605 RESID 69 (L): HA 5.190 5.190 4.589 0.601 RESID 69 (L): C 175.270 175.270 174.716 0.554 RESID 69 (L): CA 53.890 53.890 55.927 -2.037 RESID 69 (L): CB 44.380 44.380 42.385 1.995 RESID 69 (L): H 8.340 8.340 7.749 0.591 RESID 70 (V): N 126.940 126.940 123.475 3.465 RESID 70 (V): HA 4.350 4.350 4.450 -0.100 RESID 70 (V): C 174.000 174.000 174.263 -0.263 RESID 70 (V): CA 60.800 60.800 59.863 0.937 RESID 70 (V): CB 34.910 34.910 34.946 -0.036 RESID 70 (V): H 9.200 9.200 8.767 0.433 RESID 71 (L): N 123.130 123.130 123.034 0.096 RESID 71 (L): HA 5.060 5.060 4.832 0.228 RESID 71 (L): C 177.830 177.830 176.025 1.805 RESID 71 (L): CA 53.940 53.940 53.280 0.660 RESID 71 (L): CB 42.850 42.850 44.242 -1.392 RESID 71 (L): H 8.120 8.120 8.293 -0.173 RESID 72 (R): N 123.490 123.490 126.686 -3.196 RESID 72 (R): HA 4.301 4.301 4.231 0.070 RESID 72 (R): C 175.350 175.350 174.835 0.515 RESID 72 (R): CA 55.610 55.610 56.909 -1.299 RESID 72 (R): CB 31.350 31.350 31.085 0.265 RESID 72 (R): H 8.580 8.580 8.764 -0.184 N HA C CA CB H RESID 3 (I): 0.224 0.060 -1.292 0.072 1.277 0.125 RESID 4 (F): -0.071 0.247 0.136 0.405 -0.159 0.875 RESID 5 (V): 0.955 -0.352 0.154 -0.290 -0.224 0.358 RESID 6 (K): -0.280 -0.040 0.702 0.353 -0.984 0.060 RESID 7 (T): -0.749 0.572 1.509 0.048 0.518 0.041 RESID 8 (L): 1.719 0.043 1.307 0.217 -0.039 0.429 RESID 9 (T): -2.006 0.002 -0.054 -0.153 -1.474 -0.114 RESID 10 (G): -1.939 ----- 0.259 0.581 ----- 0.267 RESID 11 (K): 0.419 -0.051 0.717 -0.776 -0.231 -0.793 RESID 12 (T): 3.570 -0.469 0.180 1.384 -1.134 0.384 RESID 13 (I): 3.532 0.085 1.327 -1.350 -0.465 0.682 RESID 14 (T): -1.379 0.068 0.054 0.080 -0.284 0.347 RESID 15 (L): -2.992 0.024 -0.368 -1.041 1.535 0.189 RESID 16 (E): -1.599 -0.218 -0.092 -0.739 -1.764 -0.567 RESID 17 (V): -3.949 -0.090 -0.466 -1.629 1.008 0.267 RESID 18 (E): -3.582 0.188 0.338 -0.056 -0.415 0.242 RESID 19 (P): ----- -0.201 -2.878 0.377 0.074 ----- RESID 20 (S): -9.371 0.151 0.592 -2.870 0.561 -1.023 RESID 21 (D): 0.657 0.025 0.011 -0.132 -0.614 0.229 RESID 22 (T): -7.315 0.320 0.213 -2.163 1.104 -0.698 RESID 23 (I): -1.725 -0.029 1.324 -1.072 -2.007 -0.535 RESID 24 (E): 1.156 -0.060 0.289 0.777 -1.071 1.782 RESID 25 (N): 2.160 0.020 0.573 0.246 -0.076 0.355 RESID 26 (V): 0.660 -0.063 0.303 0.806 -0.417 0.323 RESID 27 (K): -0.378 0.392 1.550 -0.234 1.484 0.830 RESID 28 (A): 2.280 0.062 1.223 0.355 -0.761 -0.381 RESID 29 (K): 1.049 0.148 1.604 0.705 0.925 0.358 RESID 30 (I): 0.609 -0.157 1.117 1.028 -1.211 0.082 RESID 31 (Q): 3.531 -0.132 1.226 0.891 -0.712 0.181 RESID 32 (D): 1.894 -0.113 -0.296 0.967 -0.327 0.277 RESID 33 (K): -2.125 -0.136 -0.087 1.130 -0.523 -0.129 RESID 34 (E): -3.097 0.254 0.323 -1.090 2.121 0.510 RESID 35 (G): 0.071 ----- -0.262 0.152 ----- 0.592 RESID 36 (I): -1.473 0.036 -0.766 -0.039 1.888 -1.522 RESID 37 (P): ----- -0.234 0.512 0.917 0.237 ----- RESID 38 (P): ----- -0.162 0.243 1.197 1.334 ----- RESID 39 (D): -3.939 0.066 0.169 -1.192 -0.850 -0.062 RESID 40 (Q): 0.642 -0.070 -0.753 0.322 0.324 -0.198 RESID 41 (Q): -2.541 -0.200 0.463 -0.700 2.470 -0.012 RESID 42 (R): 1.612 -0.157 -0.783 0.413 -1.850 0.301 RESID 43 (L): 0.732 ----- -0.225 -1.146 2.322 -0.024 RESID 44 (I): -0.880 0.165 1.771 -1.381 0.688 0.647 RESID 45 (F): -2.468 0.123 0.460 -0.642 1.127 0.167 RESID 46 (A): 2.577 0.043 -0.506 0.326 -0.017 0.514 RESID 47 (G): -0.948 ----- -0.217 0.262 ----- -0.457 RESID 48 (K): 1.786 0.121 -0.941 0.015 -0.326 0.285 RESID 49 (Q): 0.803 0.088 -0.685 -0.641 -0.374 0.086 RESID 50 (L): 1.280 -0.014 0.314 0.156 -0.383 0.319 RESID 51 (E): -1.922 0.016 -1.136 0.367 0.059 -0.060 RESID 52 (D): -6.958 -0.243 0.973 1.160 -0.079 -0.745 RESID 53 (G): 0.361 ----- 0.476 0.280 ----- 0.537 RESID 54 (R): -2.124 0.060 0.430 0.923 0.150 -0.038 RESID 55 (T): -2.170 0.034 0.367 0.296 0.383 0.920 RESID 56 (L): -3.284 0.222 1.960 -0.030 -1.016 -0.783 RESID 57 (S): 0.938 0.070 2.192 0.967 -0.120 0.680 RESID 58 (D): 1.772 0.001 0.019 0.246 -0.360 0.111 RESID 59 (Y): -0.041 0.075 -0.706 0.636 1.440 -0.066 RESID 60 (N): -1.320 -0.039 -0.257 -0.106 0.187 0.462 RESID 61 (I): -1.187 -0.481 -0.270 0.709 -0.505 -0.657 RESID 62 (Q): -0.346 -0.156 0.309 0.129 0.294 -0.185 RESID 63 (K): 0.198 -0.133 -1.403 0.610 0.843 -0.008 RESID 64 (E): -5.288 0.336 -0.118 0.434 -2.081 0.538 RESID 65 (S): -0.135 0.119 -2.257 1.181 1.275 0.347 RESID 66 (T): -5.336 0.388 -0.524 -0.245 0.015 0.404 RESID 67 (L): 0.130 0.162 0.615 -0.193 -0.795 0.568 RESID 68 (H): -2.656 -0.069 -1.767 1.029 -0.584 0.132 RESID 69 (L): -5.605 0.601 0.554 -2.037 1.995 0.591 RESID 70 (V): 3.465 -0.100 -0.263 0.937 -0.036 0.433 RESID 71 (L): 0.096 0.228 1.805 0.660 -1.392 -0.173 RESID 72 (R): -3.196 0.070 0.515 -1.299 0.265 -0.184 DATA CS_STAT_INFO N RMS: 2.825 ppm Count: 68 Average Difference: 0.735 +/- 2.748 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 74 Average Difference: -0.044 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 71 Average Difference: -0.182 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 0.880 ppm Count: 71 Average Difference: -0.032 +/- 0.885 ppm DATA CS_STAT_INFO CB RMS: 1.051 ppm Count: 67 Average Difference: -0.011 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 68 Average Difference: -0.134 +/- 0.515 ppm ############################################################################ For conformer 139: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 123.567 -0.347 RESID 2 (Q): HA 5.249 5.249 4.950 0.299 RESID 2 (Q): C 175.920 175.920 175.637 0.283 RESID 2 (Q): CA 55.080 55.080 56.045 -0.965 RESID 2 (Q): CB 30.760 30.760 29.519 1.241 RESID 2 (Q): H 8.900 8.900 8.671 0.229 RESID 3 (I): N 115.340 115.340 117.151 -1.811 RESID 3 (I): HA 4.213 4.213 4.112 0.101 RESID 3 (I): C 172.450 172.450 173.330 -0.880 RESID 3 (I): CA 59.570 59.570 59.466 0.104 RESID 3 (I): CB 42.210 42.210 40.706 1.504 RESID 3 (I): H 8.320 8.320 8.438 -0.118 RESID 4 (F): N 118.110 118.110 120.573 -2.463 RESID 4 (F): HA 5.630 5.630 5.424 0.206 RESID 4 (F): C 175.320 175.320 175.687 -0.367 RESID 4 (F): CA 55.210 55.210 55.051 0.159 RESID 4 (F): CB 41.480 41.480 40.258 1.222 RESID 4 (F): H 8.610 8.610 8.037 0.573 RESID 5 (V): N 121.000 121.000 124.317 -3.317 RESID 5 (V): HA 4.725 4.725 4.708 0.017 RESID 5 (V): C 174.870 174.870 175.382 -0.512 RESID 5 (V): CA 60.620 60.620 62.041 -1.421 RESID 5 (V): CB 34.230 34.230 33.220 1.010 RESID 5 (V): H 9.300 9.300 8.617 0.683 RESID 6 (K): N 127.520 127.520 128.893 -1.373 RESID 6 (K): HA 5.367 5.367 5.296 0.071 RESID 6 (K): C 177.140 177.140 176.157 0.983 RESID 6 (K): CA 54.520 54.520 53.818 0.702 RESID 6 (K): CB 35.050 35.050 34.677 0.373 RESID 6 (K): H 8.820 8.820 8.818 0.002 RESID 7 (T): N 115.400 115.400 117.169 -1.769 RESID 7 (T): HA 4.970 4.970 4.796 0.174 RESID 7 (T): C 176.910 176.910 176.299 0.611 RESID 7 (T): CA 60.470 60.470 60.073 0.397 RESID 7 (T): CB 70.630 70.630 70.580 0.050 RESID 7 (T): H 8.730 8.730 7.931 0.799 RESID 8 (L): N 121.330 121.330 122.325 -0.995 RESID 8 (L): HA 4.310 4.310 4.105 0.205 RESID 8 (L): C 178.800 178.800 178.002 0.798 RESID 8 (L): CA 57.580 57.580 58.039 -0.459 RESID 8 (L): CB 41.970 41.970 41.672 0.298 RESID 8 (L): H 9.100 9.100 8.612 0.488 RESID 9 (T): N 105.590 105.590 106.385 -0.795 RESID 9 (T): HA 4.428 4.428 4.201 0.227 RESID 9 (T): C 175.520 175.520 175.802 -0.282 RESID 9 (T): CA 61.400 61.400 62.642 -1.242 RESID 9 (T): CB 69.140 69.140 68.728 0.412 RESID 9 (T): H 7.630 7.630 7.784 -0.154 RESID 10 (G): N 108.890 108.890 110.600 -1.710 RESID 10 (G): C 174.070 174.070 173.935 0.135 RESID 10 (G): CA 45.460 45.460 44.901 0.558 RESID 10 (G): H 7.810 7.810 7.793 0.017 RESID 11 (K): N 121.600 121.600 121.485 0.115 RESID 11 (K): HA 4.361 4.361 4.494 -0.133 RESID 11 (K): C 175.940 175.940 175.629 0.311 RESID 11 (K): CA 56.280 56.280 55.805 0.475 RESID 11 (K): CB 33.200 33.200 33.495 -0.295 RESID 11 (K): H 7.280 7.280 7.571 -0.291 RESID 12 (T): N 120.440 120.440 121.132 -0.692 RESID 12 (T): HA 5.046 5.046 4.822 0.224 RESID 12 (T): C 174.320 174.320 174.814 -0.494 RESID 12 (T): CA 62.390 62.390 62.703 -0.313 RESID 12 (T): CB 69.910 69.910 69.385 0.525 RESID 12 (T): H 8.650 8.650 8.341 0.309 RESID 13 (I): N 127.110 127.110 127.315 -0.205 RESID 13 (I): HA 4.544 4.544 4.458 0.086 RESID 13 (I): C 175.220 175.220 174.276 0.944 RESID 13 (I): CA 59.980 59.980 60.712 -0.732 RESID 13 (I): CB 40.950 40.950 39.247 1.703 RESID 13 (I): H 9.450 9.450 8.989 0.461 RESID 14 (T): N 121.520 121.520 122.655 -1.135 RESID 14 (T): HA 4.964 4.964 4.925 0.039 RESID 14 (T): C 173.790 173.790 174.166 -0.376 RESID 14 (T): CA 61.940 61.940 62.283 -0.343 RESID 14 (T): CB 69.650 69.650 69.986 -0.336 RESID 14 (T): H 8.710 8.710 8.335 0.375 RESID 15 (L): N 124.800 124.800 124.399 0.401 RESID 15 (L): HA 4.780 4.780 4.736 0.044 RESID 15 (L): C 174.670 174.670 174.087 0.583 RESID 15 (L): CA 52.830 52.830 54.515 -1.685 RESID 15 (L): CB 47.070 47.070 46.220 0.850 RESID 15 (L): H 8.710 8.710 8.395 0.315 RESID 16 (E): N 122.160 122.160 125.912 -3.752 RESID 16 (E): HA 4.917 4.917 4.836 0.081 RESID 16 (E): C 175.860 175.860 174.881 0.979 RESID 16 (E): CA 54.820 54.820 54.779 0.041 RESID 16 (E): CB 29.450 29.450 29.364 0.086 RESID 16 (E): H 8.140 8.140 8.753 -0.613 RESID 17 (V): N 117.210 117.210 120.610 -3.400 RESID 17 (V): HA 4.714 4.714 5.198 -0.484 RESID 17 (V): C 174.160 174.160 175.408 -1.248 RESID 17 (V): CA 58.430 58.430 58.707 -0.277 RESID 17 (V): CB 36.400 36.400 35.031 1.369 RESID 17 (V): H 8.900 8.900 7.872 1.028 RESID 18 (E): N 118.990 118.990 120.675 -1.685 RESID 18 (E): HA 5.079 5.079 4.900 0.179 RESID 18 (E): C 176.160 176.160 175.841 0.319 RESID 18 (E): CA 52.720 52.720 52.850 -0.130 RESID 18 (E): CB 30.310 30.310 31.512 -1.202 RESID 18 (E): H 8.640 8.640 8.935 -0.295 RESID 19 (P): HA 4.141 4.141 4.261 -0.120 RESID 19 (P): C 175.310 175.310 177.833 -2.523 RESID 19 (P): CA 65.470 65.470 65.590 -0.120 RESID 19 (P): CB 31.950 31.950 32.138 -0.188 RESID 20 (S): N 103.400 103.400 109.574 -6.174 RESID 20 (S): HA 4.370 4.370 4.272 0.098 RESID 20 (S): C 174.660 174.660 174.302 0.358 RESID 20 (S): CA 57.400 57.400 58.461 -1.061 RESID 20 (S): CB 63.370 63.370 63.151 0.219 RESID 20 (S): H 7.040 7.040 7.959 -0.919 RESID 21 (D): N 123.480 123.480 124.863 -1.383 RESID 21 (D): HA 4.695 4.695 4.572 0.123 RESID 21 (D): C 176.360 176.360 175.922 0.438 RESID 21 (D): CA 55.700 55.700 55.371 0.329 RESID 21 (D): CB 40.800 40.800 41.333 -0.533 RESID 21 (D): H 8.030 8.030 7.558 0.472 RESID 22 (T): N 108.800 108.800 112.845 -4.045 RESID 22 (T): HA 4.920 4.920 4.604 0.316 RESID 22 (T): C 176.750 176.750 175.900 0.850 RESID 22 (T): CA 59.690 59.690 61.223 -1.533 RESID 22 (T): CB 71.200 71.200 70.381 0.819 RESID 22 (T): H 7.900 7.900 8.385 -0.485 RESID 23 (I): N 121.190 121.190 122.726 -1.536 RESID 23 (I): HA 3.657 3.657 3.763 -0.106 RESID 23 (I): C 179.040 179.040 177.775 1.265 RESID 23 (I): CA 62.260 62.260 62.346 -0.086 RESID 23 (I): CB 34.350 34.350 36.314 -1.964 RESID 23 (I): H 8.560 8.560 9.227 -0.667 RESID 24 (E): N 120.830 120.830 120.551 0.279 RESID 24 (E): HA 3.917 3.917 3.818 0.099 RESID 24 (E): C 178.640 178.640 178.453 0.187 RESID 24 (E): CA 60.220 60.220 60.330 -0.110 RESID 24 (E): CB 28.280 28.280 29.491 -1.211 RESID 24 (E): H 9.760 9.760 8.563 1.197 RESID 25 (N): N 120.570 120.570 117.122 3.448 RESID 25 (N): HA 4.525 4.525 4.525 0.000 RESID 25 (N): C 178.380 178.380 177.762 0.618 RESID 25 (N): CA 56.060 56.060 55.656 0.404 RESID 25 (N): CB 38.450 38.450 38.039 0.411 RESID 25 (N): H 7.920 7.920 8.023 -0.103 RESID 26 (V): N 121.710 121.710 121.384 0.326 RESID 26 (V): HA 3.397 3.397 3.607 -0.210 RESID 26 (V): C 177.950 177.950 177.351 0.599 RESID 26 (V): CA 67.660 67.660 65.959 1.702 RESID 26 (V): CB 30.840 30.840 31.572 -0.732 RESID 26 (V): H 8.070 8.070 7.981 0.089 RESID 27 (K): N 118.860 118.860 118.965 -0.105 RESID 27 (K): HA 4.580 4.580 4.211 0.369 RESID 27 (K): C 180.550 180.550 179.042 1.508 RESID 27 (K): CA 59.250 59.250 59.490 -0.240 RESID 27 (K): CB 33.730 33.730 32.264 1.466 RESID 27 (K): H 8.560 8.560 8.060 0.500 RESID 28 (A): N 123.440 123.440 120.650 2.790 RESID 28 (A): HA 4.160 4.160 4.129 0.031 RESID 28 (A): C 180.300 180.300 178.815 1.485 RESID 28 (A): CA 55.370 55.370 54.664 0.706 RESID 28 (A): CB 17.710 17.710 18.379 -0.669 RESID 28 (A): H 8.060 8.060 7.902 0.158 RESID 29 (K): N 119.940 119.940 120.053 -0.113 RESID 29 (K): HA 4.207 4.207 4.064 0.143 RESID 29 (K): C 180.320 180.320 178.988 1.332 RESID 29 (K): CA 59.650 59.650 59.204 0.446 RESID 29 (K): CB 33.290 33.290 32.421 0.869 RESID 29 (K): H 7.850 7.850 7.532 0.318 RESID 30 (I): N 121.080 121.080 120.148 0.932 RESID 30 (I): HA 3.507 3.507 3.600 -0.093 RESID 30 (I): C 178.310 178.310 177.332 0.978 RESID 30 (I): CA 66.150 66.150 65.556 0.594 RESID 30 (I): CB 36.800 36.800 37.542 -0.742 RESID 30 (I): H 8.280 8.280 8.133 0.147 RESID 31 (Q): N 123.490 123.490 120.074 3.416 RESID 31 (Q): HA 3.829 3.829 4.074 -0.244 RESID 31 (Q): C 178.890 178.890 178.349 0.541 RESID 31 (Q): CA 60.000 60.000 59.091 0.909 RESID 31 (Q): CB 27.720 27.720 28.459 -0.739 RESID 31 (Q): H 8.580 8.580 7.864 0.716 RESID 32 (D): N 119.360 119.360 120.525 -1.165 RESID 32 (D): HA 4.354 4.354 4.428 -0.074 RESID 32 (D): C 177.250 177.250 178.106 -0.856 RESID 32 (D): CA 57.190 57.190 56.720 0.470 RESID 32 (D): CB 40.580 40.580 40.800 -0.220 RESID 32 (D): H 8.010 8.010 7.849 0.161 RESID 33 (K): N 115.130 115.130 117.440 -2.310 RESID 33 (K): HA 4.337 4.337 4.278 0.059 RESID 33 (K): C 177.870 177.870 177.798 0.072 RESID 33 (K): CA 58.050 58.050 58.409 -0.359 RESID 33 (K): CB 34.170 34.170 33.578 0.592 RESID 33 (K): H 7.430 7.430 7.614 -0.184 RESID 34 (E): N 113.870 113.870 113.795 0.075 RESID 34 (E): HA 4.625 4.625 4.524 0.101 RESID 34 (E): C 177.840 177.840 176.729 1.111 RESID 34 (E): CA 55.170 55.170 55.806 -0.637 RESID 34 (E): CB 32.660 32.660 32.002 0.658 RESID 34 (E): H 8.740 8.740 8.300 0.440 RESID 35 (G): N 108.650 108.650 108.946 -0.296 RESID 35 (G): C 173.960 173.960 174.496 -0.536 RESID 35 (G): CA 46.080 46.080 45.861 0.219 RESID 35 (G): H 8.530 8.530 8.178 0.352 RESID 36 (I): N 119.880 119.880 122.413 -2.533 RESID 36 (I): HA 4.445 4.445 4.390 0.055 RESID 36 (I): C 173.590 173.590 174.319 -0.729 RESID 36 (I): CA 57.750 57.750 58.006 -0.256 RESID 36 (I): CB 40.580 40.580 38.783 1.797 RESID 36 (I): H 6.150 6.150 7.721 -1.571 RESID 37 (P): HA 4.634 4.634 5.122 -0.488 RESID 37 (P): C 176.940 176.940 175.801 1.139 RESID 37 (P): CA 61.660 61.660 60.531 1.129 RESID 37 (P): CB 31.850 31.850 31.403 0.447 RESID 38 (P): HA 4.117 4.117 4.239 -0.122 RESID 38 (P): C 178.320 178.320 178.297 0.023 RESID 38 (P): CA 66.260 66.260 65.632 0.628 RESID 38 (P): CB 32.890 32.890 31.829 1.061 RESID 39 (D): N 113.380 113.380 115.110 -1.730 RESID 39 (D): HA 4.430 4.430 4.295 0.135 RESID 39 (D): C 177.090 177.090 176.698 0.392 RESID 39 (D): CA 55.640 55.640 56.267 -0.627 RESID 39 (D): CB 39.540 39.540 39.925 -0.385 RESID 39 (D): H 8.550 8.550 8.586 -0.036 RESID 40 (Q): N 116.780 116.780 114.578 2.202 RESID 40 (Q): HA 4.464 4.464 4.452 0.012 RESID 40 (Q): C 175.380 175.380 175.814 -0.434 RESID 40 (Q): CA 55.640 55.640 55.380 0.260 RESID 40 (Q): CB 30.140 30.140 29.629 0.511 RESID 40 (Q): H 7.820 7.820 7.997 -0.177 RESID 41 (Q): N 117.720 117.720 119.632 -1.912 RESID 41 (Q): HA 4.244 4.244 4.578 -0.334 RESID 41 (Q): C 176.300 176.300 174.935 1.365 RESID 41 (Q): CA 56.470 56.470 55.374 1.096 RESID 41 (Q): CB 31.650 31.650 30.636 1.014 RESID 41 (Q): H 7.480 7.480 7.688 -0.208 RESID 42 (R): N 122.680 122.680 124.374 -1.694 RESID 42 (R): HA 4.500 4.500 4.617 -0.117 RESID 42 (R): C 174.050 174.050 174.814 -0.764 RESID 42 (R): CA 55.050 55.050 55.210 -0.160 RESID 42 (R): CB 31.750 31.750 32.061 -0.311 RESID 42 (R): H 8.530 8.530 8.291 0.239 RESID 43 (L): N 124.040 124.040 125.090 -1.050 RESID 43 (L): C 175.290 175.290 175.601 -0.311 RESID 43 (L): CA 52.980 52.980 54.104 -1.124 RESID 43 (L): CB 45.790 45.790 43.888 1.902 RESID 43 (L): H 8.820 8.820 8.623 0.197 RESID 44 (I): N 121.920 121.920 120.904 1.016 RESID 44 (I): HA 4.992 4.992 5.134 -0.142 RESID 44 (I): C 176.060 176.060 174.353 1.707 RESID 44 (I): CA 58.980 58.980 60.079 -1.099 RESID 44 (I): CB 41.420 41.420 42.397 -0.977 RESID 44 (I): H 9.030 9.030 8.029 1.001 RESID 45 (F): N 125.390 125.390 126.109 -0.719 RESID 45 (F): HA 5.045 5.045 5.016 0.029 RESID 45 (F): C 174.470 174.470 174.529 -0.059 RESID 45 (F): CA 57.020 57.020 55.615 1.405 RESID 45 (F): CB 43.760 43.760 43.062 0.698 RESID 45 (F): H 8.830 8.830 8.810 0.020 RESID 46 (A): N 132.200 132.200 128.434 3.766 RESID 46 (A): HA 3.690 3.690 3.569 0.121 RESID 46 (A): C 177.290 177.290 177.629 -0.339 RESID 46 (A): CA 52.540 52.540 52.649 -0.109 RESID 46 (A): CB 16.570 16.570 16.238 0.332 RESID 46 (A): H 8.810 8.810 8.812 -0.002 RESID 47 (G): N 102.340 102.340 103.838 -1.498 RESID 47 (G): C 173.810 173.810 174.308 -0.498 RESID 47 (G): CA 45.350 45.350 44.930 0.420 RESID 47 (G): H 8.130 8.130 8.323 -0.193 RESID 48 (K): N 121.570 121.570 121.717 -0.147 RESID 48 (K): HA 4.622 4.622 4.626 -0.004 RESID 48 (K): C 174.700 174.700 175.046 -0.346 RESID 48 (K): CA 54.550 54.550 54.431 0.119 RESID 48 (K): CB 34.530 34.530 33.917 0.613 RESID 48 (K): H 7.980 7.980 8.021 -0.041 RESID 49 (Q): N 122.410 122.410 125.312 -2.902 RESID 49 (Q): HA 4.560 4.560 4.565 -0.005 RESID 49 (Q): C 175.670 175.670 175.543 0.127 RESID 49 (Q): CA 55.740 55.740 55.786 -0.046 RESID 49 (Q): CB 29.000 29.000 29.504 -0.504 RESID 49 (Q): H 8.600 8.600 8.696 -0.096 RESID 50 (L): N 125.520 125.520 127.231 -1.711 RESID 50 (L): HA 4.090 4.090 4.298 -0.208 RESID 50 (L): C 176.660 176.660 176.421 0.239 RESID 50 (L): CA 54.240 54.240 54.903 -0.663 RESID 50 (L): CB 41.570 41.570 43.029 -1.459 RESID 50 (L): H 8.530 8.530 8.479 0.051 RESID 51 (E): N 122.940 122.940 118.955 3.985 RESID 51 (E): HA 4.488 4.488 4.601 -0.113 RESID 51 (E): C 175.870 175.870 176.133 -0.263 RESID 51 (E): CA 55.960 55.960 55.592 0.368 RESID 51 (E): CB 31.570 31.570 32.051 -0.481 RESID 51 (E): H 8.400 8.400 8.246 0.154 RESID 52 (D): N 120.030 120.030 125.196 -5.166 RESID 52 (D): HA 4.359 4.359 4.376 -0.017 RESID 52 (D): C 177.330 177.330 178.131 -0.801 RESID 52 (D): CA 56.960 56.960 57.874 -0.914 RESID 52 (D): CB 40.850 40.850 40.622 0.228 RESID 52 (D): H 8.160 8.160 8.921 -0.761 RESID 53 (G): N 106.660 106.660 104.904 1.756 RESID 53 (G): C 174.870 174.870 174.507 0.363 RESID 53 (G): CA 45.170 45.170 44.805 0.365 RESID 53 (G): H 9.390 9.390 8.236 1.154 RESID 54 (R): N 119.050 119.050 120.915 -1.865 RESID 54 (R): HA 4.695 4.695 4.564 0.131 RESID 54 (R): C 175.350 175.350 175.877 -0.527 RESID 54 (R): CA 54.390 54.390 55.509 -1.119 RESID 54 (R): CB 32.650 32.650 32.128 0.522 RESID 54 (R): H 7.460 7.460 8.069 -0.609 RESID 55 (T): N 108.400 108.400 114.045 -5.645 RESID 55 (T): HA 5.240 5.240 4.878 0.362 RESID 55 (T): C 176.560 176.560 176.516 0.044 RESID 55 (T): CA 59.690 59.690 60.923 -1.233 RESID 55 (T): CB 72.260 72.260 70.497 1.763 RESID 55 (T): H 8.730 8.730 8.978 -0.248 RESID 56 (L): N 117.920 117.920 123.381 -5.461 RESID 56 (L): HA 4.060 4.060 3.913 0.147 RESID 56 (L): C 180.810 180.810 178.844 1.966 RESID 56 (L): CA 58.710 58.710 58.589 0.121 RESID 56 (L): CB 40.370 40.370 41.093 -0.723 RESID 56 (L): H 8.140 8.140 8.635 -0.495 RESID 57 (S): N 113.330 113.330 113.021 0.309 RESID 57 (S): HA 4.370 4.370 4.167 0.203 RESID 57 (S): C 178.310 178.310 176.744 1.566 RESID 57 (S): CA 61.080 61.080 61.096 -0.015 RESID 57 (S): CB 62.530 62.530 61.999 0.530 RESID 57 (S): H 8.470 8.470 7.871 0.599 RESID 58 (D): N 124.190 124.190 123.100 1.090 RESID 58 (D): HA 4.296 4.296 4.317 -0.021 RESID 58 (D): C 177.400 177.400 178.176 -0.776 RESID 58 (D): CA 57.180 57.180 56.987 0.193 RESID 58 (D): CB 40.100 40.100 40.435 -0.335 RESID 58 (D): H 7.930 7.930 8.072 -0.142 RESID 59 (Y): N 115.510 115.510 116.963 -1.453 RESID 59 (Y): HA 4.670 4.670 4.449 0.221 RESID 59 (Y): C 174.700 174.700 175.303 -0.603 RESID 59 (Y): CA 58.250 58.250 58.091 0.159 RESID 59 (Y): CB 40.070 40.070 38.084 1.986 RESID 59 (Y): H 7.250 7.250 7.325 -0.075 RESID 60 (N): N 115.900 115.900 117.021 -1.121 RESID 60 (N): HA 4.355 4.355 4.345 0.010 RESID 60 (N): C 174.340 174.340 174.729 -0.389 RESID 60 (N): CA 54.120 54.120 53.866 0.254 RESID 60 (N): CB 37.410 37.410 37.260 0.150 RESID 60 (N): H 8.150 8.150 7.479 0.671 RESID 61 (I): N 118.600 118.600 120.401 -1.801 RESID 61 (I): HA 3.393 3.393 3.729 -0.336 RESID 61 (I): C 174.610 174.610 175.418 -0.808 RESID 61 (I): CA 62.420 62.420 62.133 0.287 RESID 61 (I): CB 36.740 36.740 36.181 0.559 RESID 61 (I): H 7.250 7.250 8.229 -0.979 RESID 62 (Q): N 124.740 124.740 126.175 -1.435 RESID 62 (Q): HA 4.506 4.506 4.645 -0.139 RESID 62 (Q): C 175.970 175.970 175.752 0.218 RESID 62 (Q): CA 53.660 53.660 53.323 0.337 RESID 62 (Q): CB 31.650 31.650 30.977 0.673 RESID 62 (Q): H 7.610 7.610 7.871 -0.261 RESID 63 (K): N 120.300 120.300 122.820 -2.520 RESID 63 (K): HA 4.001 4.001 3.807 0.194 RESID 63 (K): C 175.810 175.810 176.404 -0.594 RESID 63 (K): CA 57.790 57.790 58.087 -0.298 RESID 63 (K): CB 32.650 32.650 31.370 1.280 RESID 63 (K): H 8.490 8.490 8.601 -0.111 RESID 64 (E): N 113.950 113.950 119.912 -5.962 RESID 64 (E): HA 3.465 3.465 3.517 -0.052 RESID 64 (E): C 175.250 175.250 174.800 0.450 RESID 64 (E): CA 57.890 57.890 57.100 0.790 RESID 64 (E): CB 25.900 25.900 28.326 -2.426 RESID 64 (E): H 9.280 9.280 8.698 0.582 RESID 65 (S): N 114.730 114.730 116.479 -1.749 RESID 65 (S): HA 4.640 4.640 4.501 0.139 RESID 65 (S): C 172.160 172.160 174.146 -1.986 RESID 65 (S): CA 60.890 60.890 59.553 1.337 RESID 65 (S): CB 64.910 64.910 63.549 1.361 RESID 65 (S): H 7.670 7.670 7.661 0.009 RESID 66 (T): N 117.110 117.110 121.840 -4.730 RESID 66 (T): HA 5.270 5.270 4.503 0.767 RESID 66 (T): C 173.950 173.950 174.408 -0.458 RESID 66 (T): CA 62.340 62.340 63.914 -1.574 RESID 66 (T): CB 70.080 70.080 69.664 0.416 RESID 66 (T): H 8.730 8.730 8.495 0.235 RESID 67 (L): N 127.110 127.110 126.004 1.106 RESID 67 (L): HA 5.060 5.060 4.894 0.166 RESID 67 (L): C 175.770 175.770 175.378 0.392 RESID 67 (L): CA 53.900 53.900 53.874 0.026 RESID 67 (L): CB 44.260 44.260 45.167 -0.907 RESID 67 (L): H 9.410 9.410 8.089 1.321 RESID 68 (H): N 118.380 118.380 122.017 -3.637 RESID 68 (H): HA 5.240 5.240 5.243 -0.003 RESID 68 (H): C 173.150 173.150 174.816 -1.666 RESID 68 (H): CA 55.000 55.000 54.057 0.943 RESID 68 (H): CB 30.530 30.530 30.521 0.009 RESID 68 (H): H 9.230 9.230 8.837 0.393 RESID 69 (L): N 124.460 124.460 129.876 -5.416 RESID 69 (L): HA 5.190 5.190 4.496 0.694 RESID 69 (L): C 175.270 175.270 174.506 0.764 RESID 69 (L): CA 53.890 53.890 55.387 -1.497 RESID 69 (L): CB 44.380 44.380 42.727 1.653 RESID 69 (L): H 8.340 8.340 8.553 -0.213 RESID 70 (V): N 126.940 126.940 126.772 0.168 RESID 70 (V): HA 4.350 4.350 4.388 -0.038 RESID 70 (V): C 174.000 174.000 174.398 -0.398 RESID 70 (V): CA 60.800 60.800 60.670 0.130 RESID 70 (V): CB 34.910 34.910 34.429 0.481 RESID 70 (V): H 9.200 9.200 8.305 0.895 RESID 71 (L): N 123.130 123.130 125.199 -2.069 RESID 71 (L): HA 5.060 5.060 4.909 0.151 RESID 71 (L): C 177.830 177.830 177.034 0.796 RESID 71 (L): CA 53.940 53.940 53.046 0.894 RESID 71 (L): CB 42.850 42.850 42.260 0.590 RESID 71 (L): H 8.120 8.120 8.447 -0.327 RESID 72 (R): N 123.490 123.490 125.780 -2.290 RESID 72 (R): HA 4.301 4.301 4.405 -0.104 RESID 72 (R): C 175.350 175.350 175.757 -0.407 RESID 72 (R): CA 55.610 55.610 55.743 -0.133 RESID 72 (R): CB 31.350 31.350 31.366 -0.016 RESID 72 (R): H 8.580 8.580 8.003 0.577 N HA C CA CB H RESID 3 (I): -1.811 0.101 -0.880 0.104 1.504 -0.118 RESID 4 (F): -2.463 0.206 -0.367 0.159 1.222 0.573 RESID 5 (V): -3.317 0.017 -0.512 -1.421 1.010 0.683 RESID 6 (K): -1.373 0.071 0.983 0.702 0.373 0.002 RESID 7 (T): -1.769 0.174 0.611 0.397 0.050 0.799 RESID 8 (L): -0.995 0.205 0.798 -0.459 0.298 0.488 RESID 9 (T): -0.795 0.227 -0.282 -1.242 0.412 -0.154 RESID 10 (G): -1.710 ----- 0.135 0.558 ----- 0.017 RESID 11 (K): 0.115 -0.133 0.311 0.475 -0.295 -0.291 RESID 12 (T): -0.692 0.224 -0.494 -0.313 0.525 0.309 RESID 13 (I): -0.205 0.086 0.944 -0.732 1.703 0.461 RESID 14 (T): -1.135 0.039 -0.376 -0.343 -0.336 0.375 RESID 15 (L): 0.401 0.044 0.583 -1.685 0.850 0.315 RESID 16 (E): -3.752 0.081 0.979 0.041 0.086 -0.613 RESID 17 (V): -3.400 -0.484 -1.248 -0.277 1.369 1.028 RESID 18 (E): -1.685 0.179 0.319 -0.130 -1.202 -0.295 RESID 19 (P): ----- -0.120 -2.523 -0.120 -0.188 ----- RESID 20 (S): -6.174 0.098 0.358 -1.061 0.219 -0.919 RESID 21 (D): -1.383 0.123 0.438 0.329 -0.533 0.472 RESID 22 (T): -4.045 0.316 0.850 -1.533 0.819 -0.485 RESID 23 (I): -1.536 -0.106 1.265 -0.086 -1.964 -0.667 RESID 24 (E): 0.279 0.099 0.187 -0.110 -1.211 1.197 RESID 25 (N): 3.448 0.000 0.618 0.404 0.411 -0.103 RESID 26 (V): 0.326 -0.210 0.599 1.702 -0.732 0.089 RESID 27 (K): -0.105 0.369 1.508 -0.240 1.466 0.500 RESID 28 (A): 2.790 0.031 1.485 0.706 -0.669 0.158 RESID 29 (K): -0.113 0.143 1.332 0.446 0.869 0.318 RESID 30 (I): 0.932 -0.093 0.978 0.594 -0.742 0.147 RESID 31 (Q): 3.416 -0.244 0.541 0.909 -0.739 0.716 RESID 32 (D): -1.165 -0.074 -0.856 0.470 -0.220 0.161 RESID 33 (K): -2.310 0.059 0.072 -0.359 0.592 -0.184 RESID 34 (E): 0.075 0.101 1.111 -0.637 0.658 0.440 RESID 35 (G): -0.296 ----- -0.536 0.219 ----- 0.352 RESID 36 (I): -2.533 0.055 -0.729 -0.256 1.797 -1.571 RESID 37 (P): ----- -0.488 1.139 1.129 0.447 ----- RESID 38 (P): ----- -0.122 0.023 0.628 1.061 ----- RESID 39 (D): -1.730 0.135 0.392 -0.627 -0.385 -0.036 RESID 40 (Q): 2.202 0.012 -0.434 0.260 0.511 -0.177 RESID 41 (Q): -1.912 -0.334 1.365 1.096 1.014 -0.208 RESID 42 (R): -1.694 -0.117 -0.764 -0.160 -0.311 0.239 RESID 43 (L): -1.050 ----- -0.311 -1.124 1.902 0.197 RESID 44 (I): 1.016 -0.142 1.707 -1.099 -0.977 1.001 RESID 45 (F): -0.719 0.029 -0.059 1.405 0.698 0.020 RESID 46 (A): 3.766 0.121 -0.339 -0.109 0.332 -0.002 RESID 47 (G): -1.498 ----- -0.498 0.420 ----- -0.193 RESID 48 (K): -0.147 -0.004 -0.346 0.119 0.613 -0.041 RESID 49 (Q): -2.902 -0.005 0.127 -0.046 -0.504 -0.096 RESID 50 (L): -1.711 -0.208 0.239 -0.663 -1.459 0.051 RESID 51 (E): 3.985 -0.113 -0.263 0.368 -0.481 0.154 RESID 52 (D): -5.166 -0.017 -0.801 -0.914 0.228 -0.761 RESID 53 (G): 1.756 ----- 0.363 0.365 ----- 1.154 RESID 54 (R): -1.865 0.131 -0.527 -1.119 0.522 -0.609 RESID 55 (T): -5.645 0.362 0.044 -1.233 1.763 -0.248 RESID 56 (L): -5.461 0.147 1.966 0.121 -0.723 -0.495 RESID 57 (S): 0.309 0.203 1.566 -0.015 0.530 0.599 RESID 58 (D): 1.090 -0.021 -0.776 0.193 -0.335 -0.142 RESID 59 (Y): -1.453 0.221 -0.603 0.159 1.986 -0.075 RESID 60 (N): -1.121 0.010 -0.389 0.254 0.150 0.671 RESID 61 (I): -1.801 -0.336 -0.808 0.287 0.559 -0.979 RESID 62 (Q): -1.435 -0.139 0.218 0.337 0.673 -0.261 RESID 63 (K): -2.520 0.194 -0.594 -0.298 1.280 -0.111 RESID 64 (E): -5.962 -0.052 0.450 0.790 -2.426 0.582 RESID 65 (S): -1.749 0.139 -1.986 1.337 1.361 0.009 RESID 66 (T): -4.730 0.767 -0.458 -1.574 0.416 0.235 RESID 67 (L): 1.106 0.166 0.392 0.026 -0.907 1.321 RESID 68 (H): -3.637 -0.003 -1.666 0.943 0.009 0.393 RESID 69 (L): -5.416 0.694 0.764 -1.497 1.653 -0.213 RESID 70 (V): 0.168 -0.038 -0.398 0.130 0.481 0.895 RESID 71 (L): -2.069 0.151 0.796 0.894 0.590 -0.327 RESID 72 (R): -2.290 -0.104 -0.407 -0.133 -0.016 0.577 DATA CS_STAT_INFO N RMS: 2.576 ppm Count: 68 Average Difference: 1.230 +/- 2.280 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 74 Average Difference: -0.075 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.871 ppm Count: 71 Average Difference: -0.107 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 0.757 ppm Count: 71 Average Difference: 0.044 +/- 0.761 ppm DATA CS_STAT_INFO CB RMS: 0.974 ppm Count: 67 Average Difference: -0.282 +/- 0.939 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 68 Average Difference: -0.111 +/- 0.537 ppm ############################################################################ For conformer 140: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.779 2.441 RESID 2 (Q): HA 5.249 5.249 5.220 0.029 RESID 2 (Q): C 175.920 175.920 175.345 0.575 RESID 2 (Q): CA 55.080 55.080 54.767 0.313 RESID 2 (Q): CB 30.760 30.760 30.070 0.690 RESID 2 (Q): H 8.900 8.900 8.547 0.353 RESID 3 (I): N 115.340 115.340 118.129 -2.789 RESID 3 (I): HA 4.213 4.213 4.051 0.162 RESID 3 (I): C 172.450 172.450 173.730 -1.280 RESID 3 (I): CA 59.570 59.570 59.205 0.365 RESID 3 (I): CB 42.210 42.210 40.790 1.420 RESID 3 (I): H 8.320 8.320 8.455 -0.135 RESID 4 (F): N 118.110 118.110 121.336 -3.226 RESID 4 (F): HA 5.630 5.630 5.106 0.524 RESID 4 (F): C 175.320 175.320 175.467 -0.147 RESID 4 (F): CA 55.210 55.210 54.811 0.399 RESID 4 (F): CB 41.480 41.480 39.934 1.546 RESID 4 (F): H 8.610 8.610 7.897 0.713 RESID 5 (V): N 121.000 121.000 125.392 -4.392 RESID 5 (V): HA 4.725 4.725 4.633 0.092 RESID 5 (V): C 174.870 174.870 175.193 -0.323 RESID 5 (V): CA 60.620 60.620 62.436 -1.816 RESID 5 (V): CB 34.230 34.230 32.811 1.419 RESID 5 (V): H 9.300 9.300 8.873 0.427 RESID 6 (K): N 127.520 127.520 128.582 -1.062 RESID 6 (K): HA 5.367 5.367 4.936 0.431 RESID 6 (K): C 177.140 177.140 176.706 0.434 RESID 6 (K): CA 54.520 54.520 55.249 -0.730 RESID 6 (K): CB 35.050 35.050 35.318 -0.268 RESID 6 (K): H 8.820 8.820 9.141 -0.321 RESID 7 (T): N 115.400 115.400 117.223 -1.823 RESID 7 (T): HA 4.970 4.970 4.424 0.546 RESID 7 (T): C 176.910 176.910 176.701 0.209 RESID 7 (T): CA 60.470 60.470 61.444 -0.973 RESID 7 (T): CB 70.630 70.630 70.007 0.623 RESID 7 (T): H 8.730 8.730 8.490 0.240 RESID 8 (L): N 121.330 121.330 122.750 -1.420 RESID 8 (L): HA 4.310 4.310 4.050 0.260 RESID 8 (L): C 178.800 178.800 178.102 0.698 RESID 8 (L): CA 57.580 57.580 57.836 -0.256 RESID 8 (L): CB 41.970 41.970 41.770 0.200 RESID 8 (L): H 9.100 9.100 8.251 0.849 RESID 9 (T): N 105.590 105.590 105.884 -0.294 RESID 9 (T): HA 4.428 4.428 4.267 0.161 RESID 9 (T): C 175.520 175.520 175.281 0.239 RESID 9 (T): CA 61.400 61.400 62.424 -1.024 RESID 9 (T): CB 69.140 69.140 68.364 0.776 RESID 9 (T): H 7.630 7.630 7.761 -0.131 RESID 10 (G): N 108.890 108.890 110.495 -1.605 RESID 10 (G): C 174.070 174.070 173.806 0.264 RESID 10 (G): CA 45.460 45.460 44.839 0.621 RESID 10 (G): H 7.810 7.810 7.857 -0.047 RESID 11 (K): N 121.600 121.600 123.618 -2.018 RESID 11 (K): HA 4.361 4.361 4.146 0.215 RESID 11 (K): C 175.940 175.940 175.507 0.433 RESID 11 (K): CA 56.280 56.280 56.924 -0.644 RESID 11 (K): CB 33.200 33.200 32.909 0.291 RESID 11 (K): H 7.280 7.280 7.566 -0.286 RESID 12 (T): N 120.440 120.440 120.509 -0.069 RESID 12 (T): HA 5.046 5.046 4.917 0.129 RESID 12 (T): C 174.320 174.320 174.507 -0.187 RESID 12 (T): CA 62.390 62.390 62.192 0.198 RESID 12 (T): CB 69.910 69.910 70.133 -0.223 RESID 12 (T): H 8.650 8.650 8.216 0.434 RESID 13 (I): N 127.110 127.110 127.606 -0.496 RESID 13 (I): HA 4.544 4.544 4.454 0.090 RESID 13 (I): C 175.220 175.220 175.353 -0.133 RESID 13 (I): CA 59.980 59.980 60.373 -0.393 RESID 13 (I): CB 40.950 40.950 38.466 2.484 RESID 13 (I): H 9.450 9.450 9.325 0.125 RESID 14 (T): N 121.520 121.520 124.180 -2.660 RESID 14 (T): HA 4.964 4.964 4.701 0.263 RESID 14 (T): C 173.790 173.790 174.034 -0.244 RESID 14 (T): CA 61.940 61.940 63.828 -1.888 RESID 14 (T): CB 69.650 69.650 69.488 0.162 RESID 14 (T): H 8.710 8.710 8.616 0.094 RESID 15 (L): N 124.800 124.800 127.222 -2.422 RESID 15 (L): HA 4.780 4.780 4.819 -0.039 RESID 15 (L): C 174.670 174.670 174.636 0.034 RESID 15 (L): CA 52.830 52.830 53.482 -0.652 RESID 15 (L): CB 47.070 47.070 46.071 0.999 RESID 15 (L): H 8.710 8.710 8.568 0.142 RESID 16 (E): N 122.160 122.160 122.662 -0.502 RESID 16 (E): HA 4.917 4.917 5.500 -0.583 RESID 16 (E): C 175.860 175.860 175.488 0.372 RESID 16 (E): CA 54.820 54.820 54.807 0.013 RESID 16 (E): CB 29.450 29.450 31.026 -1.575 RESID 16 (E): H 8.140 8.140 8.399 -0.259 RESID 17 (V): N 117.210 117.210 118.661 -1.451 RESID 17 (V): HA 4.714 4.714 4.851 -0.137 RESID 17 (V): C 174.160 174.160 174.031 0.129 RESID 17 (V): CA 58.430 58.430 59.608 -1.178 RESID 17 (V): CB 36.400 36.400 35.391 1.009 RESID 17 (V): H 8.900 8.900 8.699 0.201 RESID 18 (E): N 118.990 118.990 119.487 -0.497 RESID 18 (E): HA 5.079 5.079 4.865 0.214 RESID 18 (E): C 176.160 176.160 175.123 1.037 RESID 18 (E): CA 52.720 52.720 53.187 -0.467 RESID 18 (E): CB 30.310 30.310 32.753 -2.443 RESID 18 (E): H 8.640 8.640 8.189 0.451 RESID 19 (P): HA 4.141 4.141 4.225 -0.084 RESID 19 (P): C 175.310 175.310 177.912 -2.602 RESID 19 (P): CA 65.470 65.470 65.506 -0.036 RESID 19 (P): CB 31.950 31.950 32.150 -0.200 RESID 20 (S): N 103.400 103.400 110.095 -6.695 RESID 20 (S): HA 4.370 4.370 4.259 0.111 RESID 20 (S): C 174.660 174.660 174.563 0.097 RESID 20 (S): CA 57.400 57.400 58.626 -1.226 RESID 20 (S): CB 63.370 63.370 62.819 0.551 RESID 20 (S): H 7.040 7.040 7.913 -0.873 RESID 21 (D): N 123.480 123.480 124.738 -1.258 RESID 21 (D): HA 4.695 4.695 4.611 0.084 RESID 21 (D): C 176.360 176.360 176.799 -0.439 RESID 21 (D): CA 55.700 55.700 56.095 -0.395 RESID 21 (D): CB 40.800 40.800 41.410 -0.610 RESID 21 (D): H 8.030 8.030 7.782 0.248 RESID 22 (T): N 108.800 108.800 113.162 -4.362 RESID 22 (T): HA 4.920 4.920 4.564 0.356 RESID 22 (T): C 176.750 176.750 176.156 0.594 RESID 22 (T): CA 59.690 59.690 61.621 -1.931 RESID 22 (T): CB 71.200 71.200 70.480 0.720 RESID 22 (T): H 7.900 7.900 8.542 -0.642 RESID 23 (I): N 121.190 121.190 120.926 0.264 RESID 23 (I): HA 3.657 3.657 3.887 -0.230 RESID 23 (I): C 179.040 179.040 178.028 1.012 RESID 23 (I): CA 62.260 62.260 61.214 1.046 RESID 23 (I): CB 34.350 34.350 36.182 -1.832 RESID 23 (I): H 8.560 8.560 9.161 -0.601 RESID 24 (E): N 120.830 120.830 121.248 -0.418 RESID 24 (E): HA 3.917 3.917 3.847 0.070 RESID 24 (E): C 178.640 178.640 178.353 0.287 RESID 24 (E): CA 60.220 60.220 60.385 -0.165 RESID 24 (E): CB 28.280 28.280 29.412 -1.132 RESID 24 (E): H 9.760 9.760 8.373 1.387 RESID 25 (N): N 120.570 120.570 116.984 3.586 RESID 25 (N): HA 4.525 4.525 4.518 0.007 RESID 25 (N): C 178.380 178.380 178.250 0.130 RESID 25 (N): CA 56.060 56.060 55.448 0.612 RESID 25 (N): CB 38.450 38.450 38.637 -0.187 RESID 25 (N): H 7.920 7.920 7.663 0.257 RESID 26 (V): N 121.710 121.710 120.573 1.137 RESID 26 (V): HA 3.397 3.397 3.649 -0.252 RESID 26 (V): C 177.950 177.950 177.211 0.739 RESID 26 (V): CA 67.660 67.660 66.325 1.335 RESID 26 (V): CB 30.840 30.840 31.226 -0.386 RESID 26 (V): H 8.070 8.070 7.826 0.244 RESID 27 (K): N 118.860 118.860 120.573 -1.713 RESID 27 (K): HA 4.580 4.580 4.009 0.571 RESID 27 (K): C 180.550 180.550 179.026 1.524 RESID 27 (K): CA 59.250 59.250 59.822 -0.572 RESID 27 (K): CB 33.730 33.730 32.209 1.521 RESID 27 (K): H 8.560 8.560 7.817 0.743 RESID 28 (A): N 123.440 123.440 121.430 2.010 RESID 28 (A): HA 4.160 4.160 4.002 0.158 RESID 28 (A): C 180.300 180.300 179.352 0.948 RESID 28 (A): CA 55.370 55.370 55.626 -0.256 RESID 28 (A): CB 17.710 17.710 18.373 -0.663 RESID 28 (A): H 8.060 8.060 7.953 0.107 RESID 29 (K): N 119.940 119.940 119.933 0.007 RESID 29 (K): HA 4.207 4.207 4.137 0.070 RESID 29 (K): C 180.320 180.320 179.146 1.174 RESID 29 (K): CA 59.650 59.650 59.324 0.326 RESID 29 (K): CB 33.290 33.290 32.232 1.058 RESID 29 (K): H 7.850 7.850 7.503 0.347 RESID 30 (I): N 121.080 121.080 120.016 1.064 RESID 30 (I): HA 3.507 3.507 3.562 -0.055 RESID 30 (I): C 178.310 178.310 177.664 0.646 RESID 30 (I): CA 66.150 66.150 65.823 0.327 RESID 30 (I): CB 36.800 36.800 37.581 -0.781 RESID 30 (I): H 8.280 8.280 8.585 -0.305 RESID 31 (Q): N 123.490 123.490 120.090 3.400 RESID 31 (Q): HA 3.829 3.829 3.886 -0.057 RESID 31 (Q): C 178.890 178.890 178.184 0.706 RESID 31 (Q): CA 60.000 60.000 59.364 0.636 RESID 31 (Q): CB 27.720 27.720 28.429 -0.709 RESID 31 (Q): H 8.580 8.580 7.833 0.747 RESID 32 (D): N 119.360 119.360 119.445 -0.085 RESID 32 (D): HA 4.354 4.354 4.400 -0.046 RESID 32 (D): C 177.250 177.250 178.119 -0.869 RESID 32 (D): CA 57.190 57.190 57.035 0.155 RESID 32 (D): CB 40.580 40.580 40.641 -0.061 RESID 32 (D): H 8.010 8.010 8.279 -0.269 RESID 33 (K): N 115.130 115.130 118.321 -3.191 RESID 33 (K): HA 4.337 4.337 4.377 -0.040 RESID 33 (K): C 177.870 177.870 178.019 -0.149 RESID 33 (K): CA 58.050 58.050 57.282 0.768 RESID 33 (K): CB 34.170 34.170 33.377 0.793 RESID 33 (K): H 7.430 7.430 7.863 -0.433 RESID 34 (E): N 113.870 113.870 115.400 -1.530 RESID 34 (E): HA 4.625 4.625 4.503 0.122 RESID 34 (E): C 177.840 177.840 176.994 0.846 RESID 34 (E): CA 55.170 55.170 56.153 -0.983 RESID 34 (E): CB 32.660 32.660 32.648 0.012 RESID 34 (E): H 8.740 8.740 8.290 0.450 RESID 35 (G): N 108.650 108.650 109.732 -1.082 RESID 35 (G): C 173.960 173.960 174.424 -0.464 RESID 35 (G): CA 46.080 46.080 46.161 -0.081 RESID 35 (G): H 8.530 8.530 8.410 0.120 RESID 36 (I): N 119.880 119.880 119.529 0.351 RESID 36 (I): HA 4.445 4.445 4.281 0.164 RESID 36 (I): C 173.590 173.590 174.073 -0.483 RESID 36 (I): CA 57.750 57.750 58.142 -0.392 RESID 36 (I): CB 40.580 40.580 37.919 2.661 RESID 36 (I): H 6.150 6.150 7.494 -1.344 RESID 37 (P): HA 4.634 4.634 4.739 -0.105 RESID 37 (P): C 176.940 176.940 176.289 0.651 RESID 37 (P): CA 61.660 61.660 61.233 0.427 RESID 37 (P): CB 31.850 31.850 31.247 0.604 RESID 38 (P): HA 4.117 4.117 4.205 -0.088 RESID 38 (P): C 178.320 178.320 177.857 0.463 RESID 38 (P): CA 66.260 66.260 65.685 0.575 RESID 38 (P): CB 32.890 32.890 31.911 0.979 RESID 39 (D): N 113.380 113.380 115.830 -2.450 RESID 39 (D): HA 4.430 4.430 4.325 0.105 RESID 39 (D): C 177.090 177.090 177.462 -0.372 RESID 39 (D): CA 55.640 55.640 56.500 -0.860 RESID 39 (D): CB 39.540 39.540 40.355 -0.815 RESID 39 (D): H 8.550 8.550 8.378 0.172 RESID 40 (Q): N 116.780 116.780 117.345 -0.565 RESID 40 (Q): HA 4.464 4.464 4.092 0.372 RESID 40 (Q): C 175.380 175.380 175.895 -0.515 RESID 40 (Q): CA 55.640 55.640 57.154 -1.514 RESID 40 (Q): CB 30.140 30.140 29.247 0.893 RESID 40 (Q): H 7.820 7.820 7.663 0.157 RESID 41 (Q): N 117.720 117.720 118.449 -0.729 RESID 41 (Q): HA 4.244 4.244 4.354 -0.111 RESID 41 (Q): C 176.300 176.300 174.839 1.461 RESID 41 (Q): CA 56.470 56.470 55.583 0.887 RESID 41 (Q): CB 31.650 31.650 29.686 1.964 RESID 41 (Q): H 7.480 7.480 7.313 0.167 RESID 42 (R): N 122.680 122.680 122.724 -0.044 RESID 42 (R): HA 4.500 4.500 4.602 -0.102 RESID 42 (R): C 174.050 174.050 173.923 0.127 RESID 42 (R): CA 55.050 55.050 55.066 -0.016 RESID 42 (R): CB 31.750 31.750 32.068 -0.318 RESID 42 (R): H 8.530 8.530 7.893 0.637 RESID 43 (L): N 124.040 124.040 125.070 -1.030 RESID 43 (L): C 175.290 175.290 175.334 -0.044 RESID 43 (L): CA 52.980 52.980 53.206 -0.226 RESID 43 (L): CB 45.790 45.790 45.972 -0.182 RESID 43 (L): H 8.820 8.820 8.686 0.134 RESID 44 (I): N 121.920 121.920 120.503 1.417 RESID 44 (I): HA 4.992 4.992 5.216 -0.224 RESID 44 (I): C 176.060 176.060 174.575 1.485 RESID 44 (I): CA 58.980 58.980 60.139 -1.159 RESID 44 (I): CB 41.420 41.420 42.267 -0.847 RESID 44 (I): H 9.030 9.030 8.871 0.159 RESID 45 (F): N 125.390 125.390 126.621 -1.231 RESID 45 (F): HA 5.045 5.045 4.978 0.067 RESID 45 (F): C 174.470 174.470 174.186 0.284 RESID 45 (F): CA 57.020 57.020 56.891 0.129 RESID 45 (F): CB 43.760 43.760 43.009 0.751 RESID 45 (F): H 8.830 8.830 8.562 0.268 RESID 46 (A): N 132.200 132.200 128.637 3.563 RESID 46 (A): HA 3.690 3.690 3.583 0.107 RESID 46 (A): C 177.290 177.290 177.582 -0.292 RESID 46 (A): CA 52.540 52.540 52.463 0.077 RESID 46 (A): CB 16.570 16.570 16.147 0.423 RESID 46 (A): H 8.810 8.810 8.773 0.037 RESID 47 (G): N 102.340 102.340 104.166 -1.826 RESID 47 (G): C 173.810 173.810 174.098 -0.288 RESID 47 (G): CA 45.350 45.350 45.015 0.335 RESID 47 (G): H 8.130 8.130 8.501 -0.371 RESID 48 (K): N 121.570 121.570 122.110 -0.540 RESID 48 (K): HA 4.622 4.622 4.532 0.090 RESID 48 (K): C 174.700 174.700 174.810 -0.110 RESID 48 (K): CA 54.550 54.550 54.960 -0.410 RESID 48 (K): CB 34.530 34.530 34.431 0.099 RESID 48 (K): H 7.980 7.980 7.793 0.187 RESID 49 (Q): N 122.410 122.410 127.165 -4.755 RESID 49 (Q): HA 4.560 4.560 4.437 0.123 RESID 49 (Q): C 175.670 175.670 175.251 0.419 RESID 49 (Q): CA 55.740 55.740 55.870 -0.130 RESID 49 (Q): CB 29.000 29.000 29.015 -0.015 RESID 49 (Q): H 8.600 8.600 8.624 -0.024 RESID 50 (L): N 125.520 125.520 129.303 -3.783 RESID 50 (L): HA 4.090 4.090 4.160 -0.070 RESID 50 (L): C 176.660 176.660 176.875 -0.215 RESID 50 (L): CA 54.240 54.240 54.627 -0.387 RESID 50 (L): CB 41.570 41.570 41.663 -0.093 RESID 50 (L): H 8.530 8.530 8.754 -0.224 RESID 51 (E): N 122.940 122.940 124.026 -1.086 RESID 51 (E): HA 4.488 4.488 4.409 0.079 RESID 51 (E): C 175.870 175.870 176.893 -1.023 RESID 51 (E): CA 55.960 55.960 55.887 0.073 RESID 51 (E): CB 31.570 31.570 30.593 0.977 RESID 51 (E): H 8.400 8.400 8.580 -0.180 RESID 52 (D): N 120.030 120.030 124.038 -4.008 RESID 52 (D): HA 4.359 4.359 4.565 -0.206 RESID 52 (D): C 177.330 177.330 177.716 -0.386 RESID 52 (D): CA 56.960 56.960 56.701 0.259 RESID 52 (D): CB 40.850 40.850 40.789 0.061 RESID 52 (D): H 8.160 8.160 8.807 -0.647 RESID 53 (G): N 106.660 106.660 105.817 0.843 RESID 53 (G): C 174.870 174.870 174.508 0.362 RESID 53 (G): CA 45.170 45.170 44.919 0.251 RESID 53 (G): H 9.390 9.390 8.530 0.860 RESID 54 (R): N 119.050 119.050 121.335 -2.285 RESID 54 (R): HA 4.695 4.695 4.516 0.179 RESID 54 (R): C 175.350 175.350 175.258 0.092 RESID 54 (R): CA 54.390 54.390 55.201 -0.811 RESID 54 (R): CB 32.650 32.650 31.865 0.785 RESID 54 (R): H 7.460 7.460 7.464 -0.004 RESID 55 (T): N 108.400 108.400 111.619 -3.219 RESID 55 (T): HA 5.240 5.240 5.134 0.106 RESID 55 (T): C 176.560 176.560 175.992 0.568 RESID 55 (T): CA 59.690 59.690 59.823 -0.133 RESID 55 (T): CB 72.260 72.260 71.467 0.793 RESID 55 (T): H 8.730 8.730 8.350 0.380 RESID 56 (L): N 117.920 117.920 121.393 -3.473 RESID 56 (L): HA 4.060 4.060 4.038 0.022 RESID 56 (L): C 180.810 180.810 179.029 1.781 RESID 56 (L): CA 58.710 58.710 58.081 0.629 RESID 56 (L): CB 40.370 40.370 40.787 -0.417 RESID 56 (L): H 8.140 8.140 8.352 -0.212 RESID 57 (S): N 113.330 113.330 114.901 -1.571 RESID 57 (S): HA 4.370 4.370 4.068 0.302 RESID 57 (S): C 178.310 178.310 176.855 1.455 RESID 57 (S): CA 61.080 61.080 61.769 -0.689 RESID 57 (S): CB 62.530 62.530 62.445 0.085 RESID 57 (S): H 8.470 8.470 7.694 0.776 RESID 58 (D): N 124.190 124.190 122.335 1.855 RESID 58 (D): HA 4.296 4.296 4.303 -0.007 RESID 58 (D): C 177.400 177.400 177.215 0.185 RESID 58 (D): CA 57.180 57.180 56.846 0.334 RESID 58 (D): CB 40.100 40.100 40.529 -0.429 RESID 58 (D): H 7.930 7.930 7.842 0.088 RESID 59 (Y): N 115.510 115.510 115.923 -0.413 RESID 59 (Y): HA 4.670 4.670 4.729 -0.059 RESID 59 (Y): C 174.700 174.700 175.166 -0.466 RESID 59 (Y): CA 58.250 58.250 56.020 2.231 RESID 59 (Y): CB 40.070 40.070 38.494 1.576 RESID 59 (Y): H 7.250 7.250 7.363 -0.113 RESID 60 (N): N 115.900 115.900 117.271 -1.371 RESID 60 (N): HA 4.355 4.355 4.394 -0.039 RESID 60 (N): C 174.340 174.340 174.033 0.307 RESID 60 (N): CA 54.120 54.120 54.925 -0.805 RESID 60 (N): CB 37.410 37.410 37.412 -0.002 RESID 60 (N): H 8.150 8.150 8.130 0.020 RESID 61 (I): N 118.600 118.600 119.614 -1.014 RESID 61 (I): HA 3.393 3.393 3.676 -0.283 RESID 61 (I): C 174.610 174.610 174.871 -0.261 RESID 61 (I): CA 62.420 62.420 61.189 1.231 RESID 61 (I): CB 36.740 36.740 37.087 -0.347 RESID 61 (I): H 7.250 7.250 7.859 -0.609 RESID 62 (Q): N 124.740 124.740 124.962 -0.222 RESID 62 (Q): HA 4.506 4.506 4.693 -0.187 RESID 62 (Q): C 175.970 175.970 175.442 0.528 RESID 62 (Q): CA 53.660 53.660 53.647 0.013 RESID 62 (Q): CB 31.650 31.650 32.620 -0.970 RESID 62 (Q): H 7.610 7.610 7.692 -0.082 RESID 63 (K): N 120.300 120.300 119.725 0.575 RESID 63 (K): HA 4.001 4.001 3.948 0.053 RESID 63 (K): C 175.810 175.810 177.276 -1.466 RESID 63 (K): CA 57.790 57.790 57.755 0.035 RESID 63 (K): CB 32.650 32.650 31.980 0.670 RESID 63 (K): H 8.490 8.490 8.523 -0.033 RESID 64 (E): N 113.950 113.950 117.752 -3.802 RESID 64 (E): HA 3.465 3.465 3.344 0.121 RESID 64 (E): C 175.250 175.250 175.331 -0.081 RESID 64 (E): CA 57.890 57.890 57.512 0.378 RESID 64 (E): CB 25.900 25.900 27.867 -1.967 RESID 64 (E): H 9.280 9.280 8.802 0.478 RESID 65 (S): N 114.730 114.730 115.307 -0.577 RESID 65 (S): HA 4.640 4.640 4.413 0.227 RESID 65 (S): C 172.160 172.160 174.511 -2.351 RESID 65 (S): CA 60.890 60.890 59.553 1.337 RESID 65 (S): CB 64.910 64.910 63.586 1.324 RESID 65 (S): H 7.670 7.670 7.233 0.437 RESID 66 (T): N 117.110 117.110 123.337 -6.227 RESID 66 (T): HA 5.270 5.270 4.814 0.456 RESID 66 (T): C 173.950 173.950 174.725 -0.775 RESID 66 (T): CA 62.340 62.340 63.567 -1.227 RESID 66 (T): CB 70.080 70.080 69.177 0.903 RESID 66 (T): H 8.730 8.730 8.463 0.267 RESID 67 (L): N 127.110 127.110 128.695 -1.585 RESID 67 (L): HA 5.060 5.060 5.163 -0.103 RESID 67 (L): C 175.770 175.770 175.725 0.045 RESID 67 (L): CA 53.900 53.900 54.136 -0.236 RESID 67 (L): CB 44.260 44.260 44.017 0.242 RESID 67 (L): H 9.410 9.410 8.639 0.771 RESID 68 (H): N 118.380 118.380 121.608 -3.228 RESID 68 (H): HA 5.240 5.240 5.645 -0.405 RESID 68 (H): C 173.150 173.150 173.514 -0.364 RESID 68 (H): CA 55.000 55.000 53.160 1.840 RESID 68 (H): CB 30.530 30.530 34.130 -3.600 RESID 68 (H): H 9.230 9.230 9.134 0.096 RESID 69 (L): N 124.460 124.460 121.889 2.571 RESID 69 (L): HA 5.190 5.190 4.900 0.290 RESID 69 (L): C 175.270 175.270 173.785 1.485 RESID 69 (L): CA 53.890 53.890 54.954 -1.064 RESID 69 (L): CB 44.380 44.380 45.875 -1.495 RESID 69 (L): H 8.340 8.340 7.579 0.761 RESID 70 (V): N 126.940 126.940 124.130 2.810 RESID 70 (V): HA 4.350 4.350 4.329 0.021 RESID 70 (V): C 174.000 174.000 174.303 -0.303 RESID 70 (V): CA 60.800 60.800 60.337 0.464 RESID 70 (V): CB 34.910 34.910 34.996 -0.086 RESID 70 (V): H 9.200 9.200 8.091 1.109 RESID 71 (L): N 123.130 123.130 125.217 -2.087 RESID 71 (L): HA 5.060 5.060 4.852 0.208 RESID 71 (L): C 177.830 177.830 177.641 0.189 RESID 71 (L): CA 53.940 53.940 53.716 0.224 RESID 71 (L): CB 42.850 42.850 42.765 0.085 RESID 71 (L): H 8.120 8.120 8.519 -0.399 RESID 72 (R): N 123.490 123.490 122.996 0.494 RESID 72 (R): HA 4.301 4.301 4.534 -0.233 RESID 72 (R): C 175.350 175.350 175.386 -0.036 RESID 72 (R): CA 55.610 55.610 56.018 -0.408 RESID 72 (R): CB 31.350 31.350 30.170 1.180 RESID 72 (R): H 8.580 8.580 8.160 0.420 N HA C CA CB H RESID 3 (I): -2.789 0.162 -1.280 0.365 1.420 -0.135 RESID 4 (F): -3.226 0.524 -0.147 0.399 1.546 0.713 RESID 5 (V): -4.392 0.092 -0.323 -1.816 1.419 0.427 RESID 6 (K): -1.062 0.431 0.434 -0.730 -0.268 -0.321 RESID 7 (T): -1.823 0.546 0.209 -0.973 0.623 0.240 RESID 8 (L): -1.420 0.260 0.698 -0.256 0.200 0.849 RESID 9 (T): -0.294 0.161 0.239 -1.024 0.776 -0.131 RESID 10 (G): -1.605 ----- 0.264 0.621 ----- -0.047 RESID 11 (K): -2.018 0.215 0.433 -0.644 0.291 -0.286 RESID 12 (T): -0.069 0.129 -0.187 0.198 -0.223 0.434 RESID 13 (I): -0.496 0.090 -0.133 -0.393 2.484 0.125 RESID 14 (T): -2.660 0.263 -0.244 -1.888 0.162 0.094 RESID 15 (L): -2.422 -0.039 0.034 -0.652 0.999 0.142 RESID 16 (E): -0.502 -0.583 0.372 0.013 -1.575 -0.259 RESID 17 (V): -1.451 -0.137 0.129 -1.178 1.009 0.201 RESID 18 (E): -0.497 0.214 1.037 -0.467 -2.443 0.451 RESID 19 (P): ----- -0.084 -2.602 -0.036 -0.200 ----- RESID 20 (S): -6.695 0.111 0.097 -1.226 0.551 -0.873 RESID 21 (D): -1.258 0.084 -0.439 -0.395 -0.610 0.248 RESID 22 (T): -4.362 0.356 0.594 -1.931 0.720 -0.642 RESID 23 (I): 0.264 -0.230 1.012 1.046 -1.832 -0.601 RESID 24 (E): -0.418 0.070 0.287 -0.165 -1.132 1.387 RESID 25 (N): 3.586 0.007 0.130 0.612 -0.187 0.257 RESID 26 (V): 1.137 -0.252 0.739 1.335 -0.386 0.244 RESID 27 (K): -1.713 0.571 1.524 -0.572 1.521 0.743 RESID 28 (A): 2.010 0.158 0.948 -0.256 -0.663 0.107 RESID 29 (K): 0.007 0.070 1.174 0.326 1.058 0.347 RESID 30 (I): 1.064 -0.055 0.646 0.327 -0.781 -0.305 RESID 31 (Q): 3.400 -0.057 0.706 0.636 -0.709 0.747 RESID 32 (D): -0.085 -0.046 -0.869 0.155 -0.061 -0.269 RESID 33 (K): -3.191 -0.040 -0.149 0.768 0.793 -0.433 RESID 34 (E): -1.530 0.122 0.846 -0.983 0.012 0.450 RESID 35 (G): -1.082 ----- -0.464 -0.081 ----- 0.120 RESID 36 (I): 0.351 0.164 -0.483 -0.392 2.661 -1.344 RESID 37 (P): ----- -0.105 0.651 0.427 0.604 ----- RESID 38 (P): ----- -0.088 0.463 0.575 0.979 ----- RESID 39 (D): -2.450 0.105 -0.372 -0.860 -0.815 0.172 RESID 40 (Q): -0.565 0.372 -0.515 -1.514 0.893 0.157 RESID 41 (Q): -0.729 -0.111 1.461 0.887 1.964 0.167 RESID 42 (R): -0.044 -0.102 0.127 -0.016 -0.318 0.637 RESID 43 (L): -1.030 ----- -0.044 -0.226 -0.182 0.134 RESID 44 (I): 1.417 -0.224 1.485 -1.159 -0.847 0.159 RESID 45 (F): -1.231 0.067 0.284 0.129 0.751 0.268 RESID 46 (A): 3.563 0.107 -0.292 0.077 0.423 0.037 RESID 47 (G): -1.826 ----- -0.288 0.335 ----- -0.371 RESID 48 (K): -0.540 0.090 -0.110 -0.410 0.099 0.187 RESID 49 (Q): -4.755 0.123 0.419 -0.130 -0.015 -0.024 RESID 50 (L): -3.783 -0.070 -0.215 -0.387 -0.093 -0.224 RESID 51 (E): -1.086 0.079 -1.023 0.073 0.977 -0.180 RESID 52 (D): -4.008 -0.206 -0.386 0.259 0.061 -0.647 RESID 53 (G): 0.843 ----- 0.362 0.251 ----- 0.860 RESID 54 (R): -2.285 0.179 0.092 -0.811 0.785 -0.004 RESID 55 (T): -3.219 0.106 0.568 -0.133 0.793 0.380 RESID 56 (L): -3.473 0.022 1.781 0.629 -0.417 -0.212 RESID 57 (S): -1.571 0.302 1.455 -0.689 0.085 0.776 RESID 58 (D): 1.855 -0.007 0.185 0.334 -0.429 0.088 RESID 59 (Y): -0.413 -0.059 -0.466 2.231 1.576 -0.113 RESID 60 (N): -1.371 -0.039 0.307 -0.805 -0.002 0.020 RESID 61 (I): -1.014 -0.283 -0.261 1.231 -0.347 -0.609 RESID 62 (Q): -0.222 -0.187 0.528 0.013 -0.970 -0.082 RESID 63 (K): 0.575 0.053 -1.466 0.035 0.670 -0.033 RESID 64 (E): -3.802 0.121 -0.081 0.378 -1.967 0.478 RESID 65 (S): -0.577 0.227 -2.351 1.337 1.324 0.437 RESID 66 (T): -6.227 0.456 -0.775 -1.227 0.903 0.267 RESID 67 (L): -1.585 -0.103 0.045 -0.236 0.242 0.771 RESID 68 (H): -3.228 -0.405 -0.364 1.840 -3.600 0.096 RESID 69 (L): 2.571 0.290 1.485 -1.064 -1.495 0.761 RESID 70 (V): 2.810 0.021 -0.303 0.464 -0.086 1.109 RESID 71 (L): -2.087 0.208 0.189 0.224 0.085 -0.399 RESID 72 (R): 0.494 -0.233 -0.036 -0.408 1.180 0.420 DATA CS_STAT_INFO N RMS: 2.398 ppm Count: 68 Average Difference: 1.056 +/- 2.169 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 74 Average Difference: -0.090 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.798 ppm Count: 71 Average Difference: -0.118 +/- 0.795 ppm DATA CS_STAT_INFO CA RMS: 0.821 ppm Count: 71 Average Difference: 0.103 +/- 0.820 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 67 Average Difference: -0.159 +/- 1.099 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 68 Average Difference: -0.125 +/- 0.473 ppm ############################################################################ For conformer 141: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 124.148 -0.928 RESID 2 (Q): HA 5.249 5.249 4.618 0.631 RESID 2 (Q): C 175.920 175.920 175.862 0.058 RESID 2 (Q): CA 55.080 55.080 56.287 -1.207 RESID 2 (Q): CB 30.760 30.760 29.020 1.740 RESID 2 (Q): H 8.900 8.900 8.584 0.316 RESID 3 (I): N 115.340 115.340 116.844 -1.504 RESID 3 (I): HA 4.213 4.213 4.175 0.038 RESID 3 (I): C 172.450 172.450 174.113 -1.663 RESID 3 (I): CA 59.570 59.570 59.315 0.255 RESID 3 (I): CB 42.210 42.210 40.680 1.530 RESID 3 (I): H 8.320 8.320 7.602 0.718 RESID 4 (F): N 118.110 118.110 119.259 -1.149 RESID 4 (F): HA 5.630 5.630 5.261 0.369 RESID 4 (F): C 175.320 175.320 175.106 0.214 RESID 4 (F): CA 55.210 55.210 55.382 -0.172 RESID 4 (F): CB 41.480 41.480 41.486 -0.006 RESID 4 (F): H 8.610 8.610 8.383 0.227 RESID 5 (V): N 121.000 121.000 123.367 -2.367 RESID 5 (V): HA 4.725 4.725 5.152 -0.427 RESID 5 (V): C 174.870 174.870 175.681 -0.811 RESID 5 (V): CA 60.620 60.620 61.098 -0.478 RESID 5 (V): CB 34.230 34.230 34.014 0.215 RESID 5 (V): H 9.300 9.300 8.950 0.350 RESID 6 (K): N 127.520 127.520 128.285 -0.765 RESID 6 (K): HA 5.367 5.367 5.271 0.096 RESID 6 (K): C 177.140 177.140 177.154 -0.014 RESID 6 (K): CA 54.520 54.520 53.670 0.850 RESID 6 (K): CB 35.050 35.050 32.650 2.400 RESID 6 (K): H 8.820 8.820 9.175 -0.355 RESID 7 (T): N 115.400 115.400 114.774 0.626 RESID 7 (T): HA 4.970 4.970 4.630 0.340 RESID 7 (T): C 176.910 176.910 177.293 -0.383 RESID 7 (T): CA 60.470 60.470 60.560 -0.090 RESID 7 (T): CB 70.630 70.630 70.669 -0.039 RESID 7 (T): H 8.730 8.730 8.086 0.644 RESID 8 (L): N 121.330 121.330 119.592 1.738 RESID 8 (L): HA 4.310 4.310 4.107 0.203 RESID 8 (L): C 178.800 178.800 177.241 1.559 RESID 8 (L): CA 57.580 57.580 58.007 -0.427 RESID 8 (L): CB 41.970 41.970 41.693 0.277 RESID 8 (L): H 9.100 9.100 8.180 0.920 RESID 9 (T): N 105.590 105.590 106.780 -1.190 RESID 9 (T): HA 4.428 4.428 4.288 0.140 RESID 9 (T): C 175.520 175.520 175.683 -0.163 RESID 9 (T): CA 61.400 61.400 62.233 -0.833 RESID 9 (T): CB 69.140 69.140 68.833 0.307 RESID 9 (T): H 7.630 7.630 7.604 0.026 RESID 10 (G): N 108.890 108.890 110.533 -1.643 RESID 10 (G): C 174.070 174.070 173.924 0.146 RESID 10 (G): CA 45.460 45.460 44.741 0.719 RESID 10 (G): H 7.810 7.810 7.716 0.094 RESID 11 (K): N 121.600 121.600 121.649 -0.049 RESID 11 (K): HA 4.361 4.361 4.308 0.053 RESID 11 (K): C 175.940 175.940 175.727 0.213 RESID 11 (K): CA 56.280 56.280 56.643 -0.363 RESID 11 (K): CB 33.200 33.200 33.165 0.035 RESID 11 (K): H 7.280 7.280 7.745 -0.465 RESID 12 (T): N 120.440 120.440 120.851 -0.411 RESID 12 (T): HA 5.046 5.046 4.582 0.464 RESID 12 (T): C 174.320 174.320 174.143 0.177 RESID 12 (T): CA 62.390 62.390 63.058 -0.668 RESID 12 (T): CB 69.910 69.910 69.620 0.290 RESID 12 (T): H 8.650 8.650 8.433 0.217 RESID 13 (I): N 127.110 127.110 126.185 0.925 RESID 13 (I): HA 4.544 4.544 4.651 -0.107 RESID 13 (I): C 175.220 175.220 174.346 0.874 RESID 13 (I): CA 59.980 59.980 60.252 -0.272 RESID 13 (I): CB 40.950 40.950 41.799 -0.849 RESID 13 (I): H 9.450 9.450 9.024 0.426 RESID 14 (T): N 121.520 121.520 122.871 -1.351 RESID 14 (T): HA 4.964 4.964 5.214 -0.250 RESID 14 (T): C 173.790 173.790 173.737 0.053 RESID 14 (T): CA 61.940 61.940 61.451 0.489 RESID 14 (T): CB 69.650 69.650 70.005 -0.355 RESID 14 (T): H 8.710 8.710 8.425 0.285 RESID 15 (L): N 124.800 124.800 127.527 -2.727 RESID 15 (L): HA 4.780 4.780 4.799 -0.019 RESID 15 (L): C 174.670 174.670 175.423 -0.753 RESID 15 (L): CA 52.830 52.830 53.346 -0.516 RESID 15 (L): CB 47.070 47.070 45.068 2.002 RESID 15 (L): H 8.710 8.710 8.465 0.245 RESID 16 (E): N 122.160 122.160 121.219 0.941 RESID 16 (E): HA 4.917 4.917 4.550 0.367 RESID 16 (E): C 175.860 175.860 175.504 0.356 RESID 16 (E): CA 54.820 54.820 55.254 -0.434 RESID 16 (E): CB 29.450 29.450 30.037 -0.587 RESID 16 (E): H 8.140 8.140 8.489 -0.349 RESID 17 (V): N 117.210 117.210 119.944 -2.734 RESID 17 (V): HA 4.714 4.714 4.606 0.108 RESID 17 (V): C 174.160 174.160 174.866 -0.706 RESID 17 (V): CA 58.430 58.430 58.939 -0.509 RESID 17 (V): CB 36.400 36.400 34.533 1.867 RESID 17 (V): H 8.900 8.900 7.918 0.982 RESID 18 (E): N 118.990 118.990 118.169 0.821 RESID 18 (E): HA 5.079 5.079 4.842 0.237 RESID 18 (E): C 176.160 176.160 175.056 1.104 RESID 18 (E): CA 52.720 52.720 53.278 -0.558 RESID 18 (E): CB 30.310 30.310 32.748 -2.438 RESID 18 (E): H 8.640 8.640 8.067 0.573 RESID 19 (P): HA 4.141 4.141 4.204 -0.063 RESID 19 (P): C 175.310 175.310 178.030 -2.720 RESID 19 (P): CA 65.470 65.470 65.602 -0.132 RESID 19 (P): CB 31.950 31.950 31.990 -0.040 RESID 20 (S): N 103.400 103.400 109.092 -5.692 RESID 20 (S): HA 4.370 4.370 4.293 0.077 RESID 20 (S): C 174.660 174.660 174.610 0.050 RESID 20 (S): CA 57.400 57.400 59.447 -2.047 RESID 20 (S): CB 63.370 63.370 62.954 0.416 RESID 20 (S): H 7.040 7.040 7.976 -0.936 RESID 21 (D): N 123.480 123.480 123.512 -0.032 RESID 21 (D): HA 4.695 4.695 4.839 -0.144 RESID 21 (D): C 176.360 176.360 175.751 0.609 RESID 21 (D): CA 55.700 55.700 54.352 1.348 RESID 21 (D): CB 40.800 40.800 42.160 -1.360 RESID 21 (D): H 8.030 8.030 7.959 0.071 RESID 22 (T): N 108.800 108.800 111.243 -2.443 RESID 22 (T): HA 4.920 4.920 4.794 0.126 RESID 22 (T): C 176.750 176.750 175.966 0.784 RESID 22 (T): CA 59.690 59.690 60.854 -1.164 RESID 22 (T): CB 71.200 71.200 71.128 0.072 RESID 22 (T): H 7.900 7.900 8.208 -0.308 RESID 23 (I): N 121.190 121.190 122.966 -1.776 RESID 23 (I): HA 3.657 3.657 3.712 -0.055 RESID 23 (I): C 179.040 179.040 177.774 1.266 RESID 23 (I): CA 62.260 62.260 63.095 -0.835 RESID 23 (I): CB 34.350 34.350 36.367 -2.017 RESID 23 (I): H 8.560 8.560 9.056 -0.496 RESID 24 (E): N 120.830 120.830 119.396 1.434 RESID 24 (E): HA 3.917 3.917 3.899 0.018 RESID 24 (E): C 178.640 178.640 179.011 -0.371 RESID 24 (E): CA 60.220 60.220 59.561 0.659 RESID 24 (E): CB 28.280 28.280 29.595 -1.315 RESID 24 (E): H 9.760 9.760 8.781 0.979 RESID 25 (N): N 120.570 120.570 118.015 2.555 RESID 25 (N): HA 4.525 4.525 4.551 -0.026 RESID 25 (N): C 178.380 178.380 177.598 0.782 RESID 25 (N): CA 56.060 56.060 55.605 0.455 RESID 25 (N): CB 38.450 38.450 38.369 0.081 RESID 25 (N): H 7.920 7.920 7.775 0.145 RESID 26 (V): N 121.710 121.710 120.418 1.292 RESID 26 (V): HA 3.397 3.397 3.789 -0.392 RESID 26 (V): C 177.950 177.950 177.230 0.720 RESID 26 (V): CA 67.660 67.660 65.152 2.508 RESID 26 (V): CB 30.840 30.840 31.619 -0.779 RESID 26 (V): H 8.070 8.070 7.622 0.448 RESID 27 (K): N 118.860 118.860 119.853 -0.993 RESID 27 (K): HA 4.580 4.580 4.154 0.426 RESID 27 (K): C 180.550 180.550 178.578 1.972 RESID 27 (K): CA 59.250 59.250 59.615 -0.365 RESID 27 (K): CB 33.730 33.730 31.990 1.740 RESID 27 (K): H 8.560 8.560 7.802 0.758 RESID 28 (A): N 123.440 123.440 122.387 1.053 RESID 28 (A): HA 4.160 4.160 3.982 0.178 RESID 28 (A): C 180.300 180.300 179.290 1.010 RESID 28 (A): CA 55.370 55.370 55.386 -0.016 RESID 28 (A): CB 17.710 17.710 18.081 -0.371 RESID 28 (A): H 8.060 8.060 7.601 0.459 RESID 29 (K): N 119.940 119.940 118.604 1.336 RESID 29 (K): HA 4.207 4.207 3.942 0.265 RESID 29 (K): C 180.320 180.320 179.069 1.251 RESID 29 (K): CA 59.650 59.650 59.264 0.386 RESID 29 (K): CB 33.290 33.290 32.222 1.067 RESID 29 (K): H 7.850 7.850 7.427 0.423 RESID 30 (I): N 121.080 121.080 120.151 0.929 RESID 30 (I): HA 3.507 3.507 3.561 -0.054 RESID 30 (I): C 178.310 178.310 177.904 0.406 RESID 30 (I): CA 66.150 66.150 64.905 1.245 RESID 30 (I): CB 36.800 36.800 37.499 -0.699 RESID 30 (I): H 8.280 8.280 7.622 0.658 RESID 31 (Q): N 123.490 123.490 120.724 2.766 RESID 31 (Q): HA 3.829 3.829 4.021 -0.192 RESID 31 (Q): C 178.890 178.890 178.592 0.298 RESID 31 (Q): CA 60.000 60.000 59.163 0.837 RESID 31 (Q): CB 27.720 27.720 28.476 -0.756 RESID 31 (Q): H 8.580 8.580 8.587 -0.007 RESID 32 (D): N 119.360 119.360 119.037 0.323 RESID 32 (D): HA 4.354 4.354 4.482 -0.128 RESID 32 (D): C 177.250 177.250 177.984 -0.734 RESID 32 (D): CA 57.190 57.190 56.601 0.589 RESID 32 (D): CB 40.580 40.580 40.459 0.121 RESID 32 (D): H 8.010 8.010 7.897 0.113 RESID 33 (K): N 115.130 115.130 119.957 -4.827 RESID 33 (K): HA 4.337 4.337 4.268 0.069 RESID 33 (K): C 177.870 177.870 178.167 -0.297 RESID 33 (K): CA 58.050 58.050 57.796 0.254 RESID 33 (K): CB 34.170 34.170 33.199 0.971 RESID 33 (K): H 7.430 7.430 7.470 -0.040 RESID 34 (E): N 113.870 113.870 115.936 -2.066 RESID 34 (E): HA 4.625 4.625 4.433 0.192 RESID 34 (E): C 177.840 177.840 177.359 0.481 RESID 34 (E): CA 55.170 55.170 56.381 -1.211 RESID 34 (E): CB 32.660 32.660 31.381 1.279 RESID 34 (E): H 8.740 8.740 8.260 0.480 RESID 35 (G): N 108.650 108.650 109.396 -0.746 RESID 35 (G): C 173.960 173.960 174.125 -0.165 RESID 35 (G): CA 46.080 46.080 45.575 0.505 RESID 35 (G): H 8.530 8.530 8.121 0.409 RESID 36 (I): N 119.880 119.880 121.297 -1.417 RESID 36 (I): HA 4.445 4.445 4.396 0.049 RESID 36 (I): C 173.590 173.590 174.395 -0.805 RESID 36 (I): CA 57.750 57.750 57.532 0.218 RESID 36 (I): CB 40.580 40.580 39.200 1.380 RESID 36 (I): H 6.150 6.150 7.487 -1.337 RESID 37 (P): HA 4.634 4.634 4.769 -0.135 RESID 37 (P): C 176.940 176.940 176.224 0.716 RESID 37 (P): CA 61.660 61.660 61.310 0.350 RESID 37 (P): CB 31.850 31.850 31.091 0.759 RESID 38 (P): HA 4.117 4.117 4.163 -0.046 RESID 38 (P): C 178.320 178.320 178.276 0.044 RESID 38 (P): CA 66.260 66.260 65.809 0.451 RESID 38 (P): CB 32.890 32.890 31.855 1.035 RESID 39 (D): N 113.380 113.380 114.663 -1.283 RESID 39 (D): HA 4.430 4.430 4.402 0.028 RESID 39 (D): C 177.090 177.090 178.399 -1.309 RESID 39 (D): CA 55.640 55.640 56.283 -0.643 RESID 39 (D): CB 39.540 39.540 40.129 -0.589 RESID 39 (D): H 8.550 8.550 8.684 -0.134 RESID 40 (Q): N 116.780 116.780 117.510 -0.730 RESID 40 (Q): HA 4.464 4.464 4.206 0.258 RESID 40 (Q): C 175.380 175.380 176.320 -0.940 RESID 40 (Q): CA 55.640 55.640 56.653 -1.013 RESID 40 (Q): CB 30.140 30.140 29.026 1.114 RESID 40 (Q): H 7.820 7.820 7.753 0.067 RESID 41 (Q): N 117.720 117.720 118.610 -0.890 RESID 41 (Q): HA 4.244 4.244 4.368 -0.124 RESID 41 (Q): C 176.300 176.300 175.335 0.965 RESID 41 (Q): CA 56.470 56.470 56.178 0.292 RESID 41 (Q): CB 31.650 31.650 29.607 2.043 RESID 41 (Q): H 7.480 7.480 7.266 0.214 RESID 42 (R): N 122.680 122.680 124.756 -2.076 RESID 42 (R): HA 4.500 4.500 4.615 -0.116 RESID 42 (R): C 174.050 174.050 173.840 0.210 RESID 42 (R): CA 55.050 55.050 55.268 -0.218 RESID 42 (R): CB 31.750 31.750 32.405 -0.655 RESID 42 (R): H 8.530 8.530 7.964 0.566 RESID 43 (L): N 124.040 124.040 127.948 -3.908 RESID 43 (L): C 175.290 175.290 175.445 -0.155 RESID 43 (L): CA 52.980 52.980 53.910 -0.930 RESID 43 (L): CB 45.790 45.790 44.112 1.678 RESID 43 (L): H 8.820 8.820 8.750 0.070 RESID 44 (I): N 121.920 121.920 120.503 1.417 RESID 44 (I): HA 4.992 4.992 4.736 0.256 RESID 44 (I): C 176.060 176.060 174.704 1.356 RESID 44 (I): CA 58.980 58.980 60.731 -1.752 RESID 44 (I): CB 41.420 41.420 41.919 -0.499 RESID 44 (I): H 9.030 9.030 9.092 -0.062 RESID 45 (F): N 125.390 125.390 127.087 -1.697 RESID 45 (F): HA 5.045 5.045 5.189 -0.144 RESID 45 (F): C 174.470 174.470 174.499 -0.029 RESID 45 (F): CA 57.020 57.020 57.248 -0.228 RESID 45 (F): CB 43.760 43.760 41.945 1.815 RESID 45 (F): H 8.830 8.830 8.464 0.366 RESID 46 (A): N 132.200 132.200 122.562 9.638 RESID 46 (A): HA 3.690 3.690 4.511 -0.821 RESID 46 (A): C 177.290 177.290 178.687 -1.397 RESID 46 (A): CA 52.540 52.540 51.575 0.965 RESID 46 (A): CB 16.570 16.570 19.377 -2.807 RESID 46 (A): H 8.810 8.810 7.944 0.866 RESID 47 (G): N 102.340 102.340 105.598 -3.258 RESID 47 (G): C 173.810 173.810 173.838 -0.028 RESID 47 (G): CA 45.350 45.350 45.360 -0.010 RESID 47 (G): H 8.130 8.130 8.354 -0.224 RESID 48 (K): N 121.570 121.570 118.876 2.694 RESID 48 (K): HA 4.622 4.622 4.457 0.165 RESID 48 (K): C 174.700 174.700 175.029 -0.329 RESID 48 (K): CA 54.550 54.550 55.418 -0.868 RESID 48 (K): CB 34.530 34.530 34.738 -0.208 RESID 48 (K): H 7.980 7.980 7.154 0.826 RESID 49 (Q): N 122.410 122.410 119.730 2.680 RESID 49 (Q): HA 4.560 4.560 4.480 0.080 RESID 49 (Q): C 175.670 175.670 175.064 0.606 RESID 49 (Q): CA 55.740 55.740 56.024 -0.284 RESID 49 (Q): CB 29.000 29.000 29.391 -0.391 RESID 49 (Q): H 8.600 8.600 8.412 0.188 RESID 50 (L): N 125.520 125.520 122.580 2.940 RESID 50 (L): HA 4.090 4.090 4.228 -0.138 RESID 50 (L): C 176.660 176.660 175.710 0.950 RESID 50 (L): CA 54.240 54.240 53.513 0.727 RESID 50 (L): CB 41.570 41.570 43.008 -1.438 RESID 50 (L): H 8.530 8.530 7.956 0.574 RESID 51 (E): N 122.940 122.940 123.739 -0.799 RESID 51 (E): HA 4.488 4.488 4.517 -0.029 RESID 51 (E): C 175.870 175.870 176.818 -0.948 RESID 51 (E): CA 55.960 55.960 55.243 0.717 RESID 51 (E): CB 31.570 31.570 31.717 -0.147 RESID 51 (E): H 8.400 8.400 8.449 -0.049 RESID 52 (D): N 120.030 120.030 126.140 -6.110 RESID 52 (D): HA 4.359 4.359 4.425 -0.066 RESID 52 (D): C 177.330 177.330 177.688 -0.358 RESID 52 (D): CA 56.960 56.960 56.836 0.124 RESID 52 (D): CB 40.850 40.850 40.973 -0.123 RESID 52 (D): H 8.160 8.160 8.766 -0.606 RESID 53 (G): N 106.660 106.660 106.576 0.084 RESID 53 (G): C 174.870 174.870 174.763 0.107 RESID 53 (G): CA 45.170 45.170 45.043 0.127 RESID 53 (G): H 9.390 9.390 8.494 0.896 RESID 54 (R): N 119.050 119.050 120.176 -1.126 RESID 54 (R): HA 4.695 4.695 4.375 0.320 RESID 54 (R): C 175.350 175.350 175.688 -0.338 RESID 54 (R): CA 54.390 54.390 56.139 -1.749 RESID 54 (R): CB 32.650 32.650 31.528 1.122 RESID 54 (R): H 7.460 7.460 7.800 -0.340 RESID 55 (T): N 108.400 108.400 111.361 -2.961 RESID 55 (T): HA 5.240 5.240 4.956 0.284 RESID 55 (T): C 176.560 176.560 176.191 0.369 RESID 55 (T): CA 59.690 59.690 59.887 -0.197 RESID 55 (T): CB 72.260 72.260 71.470 0.790 RESID 55 (T): H 8.730 8.730 8.243 0.487 RESID 56 (L): N 117.920 117.920 122.603 -4.683 RESID 56 (L): HA 4.060 4.060 3.974 0.086 RESID 56 (L): C 180.810 180.810 179.200 1.610 RESID 56 (L): CA 58.710 58.710 58.221 0.489 RESID 56 (L): CB 40.370 40.370 40.356 0.014 RESID 56 (L): H 8.140 8.140 8.553 -0.413 RESID 57 (S): N 113.330 113.330 115.057 -1.727 RESID 57 (S): HA 4.370 4.370 4.194 0.176 RESID 57 (S): C 178.310 178.310 176.777 1.533 RESID 57 (S): CA 61.080 61.080 62.197 -1.117 RESID 57 (S): CB 62.530 62.530 62.825 -0.295 RESID 57 (S): H 8.470 8.470 8.194 0.276 RESID 58 (D): N 124.190 124.190 122.490 1.700 RESID 58 (D): HA 4.296 4.296 4.214 0.082 RESID 58 (D): C 177.400 177.400 177.336 0.064 RESID 58 (D): CA 57.180 57.180 57.026 0.154 RESID 58 (D): CB 40.100 40.100 40.292 -0.192 RESID 58 (D): H 7.930 7.930 7.784 0.146 RESID 59 (Y): N 115.510 115.510 114.481 1.029 RESID 59 (Y): HA 4.670 4.670 4.664 0.006 RESID 59 (Y): C 174.700 174.700 175.194 -0.494 RESID 59 (Y): CA 58.250 58.250 57.498 0.752 RESID 59 (Y): CB 40.070 40.070 38.383 1.687 RESID 59 (Y): H 7.250 7.250 7.094 0.156 RESID 60 (N): N 115.900 115.900 115.360 0.540 RESID 60 (N): HA 4.355 4.355 4.363 -0.008 RESID 60 (N): C 174.340 174.340 174.225 0.115 RESID 60 (N): CA 54.120 54.120 54.116 0.004 RESID 60 (N): CB 37.410 37.410 37.277 0.133 RESID 60 (N): H 8.150 8.150 7.929 0.221 RESID 61 (I): N 118.600 118.600 120.567 -1.967 RESID 61 (I): HA 3.393 3.393 3.935 -0.542 RESID 61 (I): C 174.610 174.610 175.050 -0.440 RESID 61 (I): CA 62.420 62.420 61.572 0.848 RESID 61 (I): CB 36.740 36.740 37.375 -0.635 RESID 61 (I): H 7.250 7.250 7.865 -0.615 RESID 62 (Q): N 124.740 124.740 125.933 -1.193 RESID 62 (Q): HA 4.506 4.506 4.759 -0.253 RESID 62 (Q): C 175.970 175.970 174.865 1.105 RESID 62 (Q): CA 53.660 53.660 53.103 0.557 RESID 62 (Q): CB 31.650 31.650 31.935 -0.285 RESID 62 (Q): H 7.610 7.610 7.732 -0.122 RESID 63 (K): N 120.300 120.300 121.657 -1.357 RESID 63 (K): HA 4.001 4.001 3.992 0.009 RESID 63 (K): C 175.810 175.810 177.209 -1.399 RESID 63 (K): CA 57.790 57.790 57.982 -0.192 RESID 63 (K): CB 32.650 32.650 32.283 0.367 RESID 63 (K): H 8.490 8.490 8.536 -0.046 RESID 64 (E): N 113.950 113.950 122.380 -8.430 RESID 64 (E): HA 3.465 3.465 3.557 -0.092 RESID 64 (E): C 175.250 175.250 175.089 0.161 RESID 64 (E): CA 57.890 57.890 57.453 0.437 RESID 64 (E): CB 25.900 25.900 28.404 -2.504 RESID 64 (E): H 9.280 9.280 8.487 0.793 RESID 65 (S): N 114.730 114.730 115.115 -0.385 RESID 65 (S): HA 4.640 4.640 4.552 0.088 RESID 65 (S): C 172.160 172.160 173.928 -1.768 RESID 65 (S): CA 60.890 60.890 58.608 2.282 RESID 65 (S): CB 64.910 64.910 63.831 1.079 RESID 65 (S): H 7.670 7.670 7.631 0.039 RESID 66 (T): N 117.110 117.110 122.194 -5.084 RESID 66 (T): HA 5.270 5.270 5.152 0.118 RESID 66 (T): C 173.950 173.950 174.040 -0.090 RESID 66 (T): CA 62.340 62.340 62.303 0.037 RESID 66 (T): CB 70.080 70.080 69.431 0.649 RESID 66 (T): H 8.730 8.730 8.703 0.027 RESID 67 (L): N 127.110 127.110 128.365 -1.255 RESID 67 (L): HA 5.060 5.060 4.920 0.140 RESID 67 (L): C 175.770 175.770 175.720 0.050 RESID 67 (L): CA 53.900 53.900 54.097 -0.197 RESID 67 (L): CB 44.260 44.260 42.964 1.296 RESID 67 (L): H 9.410 9.410 9.124 0.286 RESID 68 (H): N 118.380 118.380 123.107 -4.727 RESID 68 (H): HA 5.240 5.240 5.335 -0.095 RESID 68 (H): C 173.150 173.150 173.631 -0.481 RESID 68 (H): CA 55.000 55.000 54.689 0.311 RESID 68 (H): CB 30.530 30.530 32.797 -2.268 RESID 68 (H): H 9.230 9.230 9.295 -0.065 RESID 69 (L): N 124.460 124.460 128.434 -3.974 RESID 69 (L): HA 5.190 5.190 5.323 -0.133 RESID 69 (L): C 175.270 175.270 174.163 1.107 RESID 69 (L): CA 53.890 53.890 53.270 0.620 RESID 69 (L): CB 44.380 44.380 45.233 -0.853 RESID 69 (L): H 8.340 8.340 8.082 0.258 RESID 70 (V): N 126.940 126.940 120.541 6.399 RESID 70 (V): HA 4.350 4.350 4.566 -0.216 RESID 70 (V): C 174.000 174.000 174.360 -0.360 RESID 70 (V): CA 60.800 60.800 59.197 1.603 RESID 70 (V): CB 34.910 34.910 35.304 -0.394 RESID 70 (V): H 9.200 9.200 8.749 0.451 RESID 71 (L): N 123.130 123.130 121.594 1.536 RESID 71 (L): HA 5.060 5.060 4.768 0.292 RESID 71 (L): C 177.830 177.830 177.129 0.701 RESID 71 (L): CA 53.940 53.940 53.539 0.401 RESID 71 (L): CB 42.850 42.850 41.473 1.377 RESID 71 (L): H 8.120 8.120 8.230 -0.110 RESID 72 (R): N 123.490 123.490 126.753 -3.263 RESID 72 (R): HA 4.301 4.301 4.297 0.004 RESID 72 (R): C 175.350 175.350 174.783 0.567 RESID 72 (R): CA 55.610 55.610 56.525 -0.915 RESID 72 (R): CB 31.350 31.350 31.036 0.314 RESID 72 (R): H 8.580 8.580 8.177 0.403 N HA C CA CB H RESID 3 (I): -1.504 0.038 -1.663 0.255 1.530 0.718 RESID 4 (F): -1.149 0.369 0.214 -0.172 -0.006 0.227 RESID 5 (V): -2.367 -0.427 -0.811 -0.478 0.215 0.350 RESID 6 (K): -0.765 0.096 -0.014 0.850 2.400 -0.355 RESID 7 (T): 0.626 0.340 -0.383 -0.090 -0.039 0.644 RESID 8 (L): 1.738 0.203 1.559 -0.427 0.277 0.920 RESID 9 (T): -1.190 0.140 -0.163 -0.833 0.307 0.026 RESID 10 (G): -1.643 ----- 0.146 0.719 ----- 0.094 RESID 11 (K): -0.049 0.053 0.213 -0.363 0.035 -0.465 RESID 12 (T): -0.411 0.464 0.177 -0.668 0.290 0.217 RESID 13 (I): 0.925 -0.107 0.874 -0.272 -0.849 0.426 RESID 14 (T): -1.351 -0.250 0.053 0.489 -0.355 0.285 RESID 15 (L): -2.727 -0.019 -0.753 -0.516 2.002 0.245 RESID 16 (E): 0.941 0.367 0.356 -0.434 -0.587 -0.349 RESID 17 (V): -2.734 0.108 -0.706 -0.509 1.867 0.982 RESID 18 (E): 0.821 0.237 1.104 -0.558 -2.438 0.573 RESID 19 (P): ----- -0.063 -2.720 -0.132 -0.040 ----- RESID 20 (S): -5.692 0.077 0.050 -2.047 0.416 -0.936 RESID 21 (D): -0.032 -0.144 0.609 1.348 -1.360 0.071 RESID 22 (T): -2.443 0.126 0.784 -1.164 0.072 -0.308 RESID 23 (I): -1.776 -0.055 1.266 -0.835 -2.017 -0.496 RESID 24 (E): 1.434 0.018 -0.371 0.659 -1.315 0.979 RESID 25 (N): 2.555 -0.026 0.782 0.455 0.081 0.145 RESID 26 (V): 1.292 -0.392 0.720 2.508 -0.779 0.448 RESID 27 (K): -0.993 0.426 1.972 -0.365 1.740 0.758 RESID 28 (A): 1.053 0.178 1.010 -0.016 -0.371 0.459 RESID 29 (K): 1.336 0.265 1.251 0.386 1.067 0.423 RESID 30 (I): 0.929 -0.054 0.406 1.245 -0.699 0.658 RESID 31 (Q): 2.766 -0.192 0.298 0.837 -0.756 -0.007 RESID 32 (D): 0.323 -0.128 -0.734 0.589 0.121 0.113 RESID 33 (K): -4.827 0.069 -0.297 0.254 0.971 -0.040 RESID 34 (E): -2.066 0.192 0.481 -1.211 1.279 0.480 RESID 35 (G): -0.746 ----- -0.165 0.505 ----- 0.409 RESID 36 (I): -1.417 0.049 -0.805 0.218 1.380 -1.337 RESID 37 (P): ----- -0.135 0.716 0.350 0.759 ----- RESID 38 (P): ----- -0.046 0.044 0.451 1.035 ----- RESID 39 (D): -1.283 0.028 -1.309 -0.643 -0.589 -0.134 RESID 40 (Q): -0.730 0.258 -0.940 -1.013 1.114 0.067 RESID 41 (Q): -0.890 -0.124 0.965 0.292 2.043 0.214 RESID 42 (R): -2.076 -0.116 0.210 -0.218 -0.655 0.566 RESID 43 (L): -3.908 ----- -0.155 -0.930 1.678 0.070 RESID 44 (I): 1.417 0.256 1.356 -1.752 -0.499 -0.062 RESID 45 (F): -1.697 -0.144 -0.029 -0.228 1.815 0.366 RESID 46 (A): 9.638 -0.821 -1.397 0.965 -2.807 0.866 RESID 47 (G): -3.258 ----- -0.028 -0.010 ----- -0.224 RESID 48 (K): 2.694 0.165 -0.329 -0.868 -0.208 0.826 RESID 49 (Q): 2.680 0.080 0.606 -0.284 -0.391 0.188 RESID 50 (L): 2.940 -0.138 0.950 0.727 -1.438 0.574 RESID 51 (E): -0.799 -0.029 -0.948 0.717 -0.147 -0.049 RESID 52 (D): -6.110 -0.066 -0.358 0.124 -0.123 -0.606 RESID 53 (G): 0.084 ----- 0.107 0.127 ----- 0.896 RESID 54 (R): -1.126 0.320 -0.338 -1.749 1.122 -0.340 RESID 55 (T): -2.961 0.284 0.369 -0.197 0.790 0.487 RESID 56 (L): -4.683 0.086 1.610 0.489 0.014 -0.413 RESID 57 (S): -1.727 0.176 1.533 -1.117 -0.295 0.276 RESID 58 (D): 1.700 0.082 0.064 0.154 -0.192 0.146 RESID 59 (Y): 1.029 0.006 -0.494 0.752 1.687 0.156 RESID 60 (N): 0.540 -0.008 0.115 0.004 0.133 0.221 RESID 61 (I): -1.967 -0.542 -0.440 0.848 -0.635 -0.615 RESID 62 (Q): -1.193 -0.253 1.105 0.557 -0.285 -0.122 RESID 63 (K): -1.357 0.009 -1.399 -0.192 0.367 -0.046 RESID 64 (E): -8.430 -0.092 0.161 0.437 -2.504 0.793 RESID 65 (S): -0.385 0.088 -1.768 2.282 1.079 0.039 RESID 66 (T): -5.084 0.118 -0.090 0.037 0.649 0.027 RESID 67 (L): -1.255 0.140 0.050 -0.197 1.296 0.286 RESID 68 (H): -4.727 -0.095 -0.481 0.311 -2.268 -0.065 RESID 69 (L): -3.974 -0.133 1.107 0.620 -0.853 0.258 RESID 70 (V): 6.399 -0.216 -0.360 1.603 -0.394 0.451 RESID 71 (L): 1.536 0.292 0.701 0.401 1.377 -0.110 RESID 72 (R): -3.263 0.004 0.567 -0.915 0.314 0.403 DATA CS_STAT_INFO N RMS: 2.872 ppm Count: 68 Average Difference: 0.769 +/- 2.788 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 74 Average Difference: -0.051 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 71 Average Difference: -0.088 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 0.839 ppm Count: 71 Average Difference: -0.013 +/- 0.845 ppm DATA CS_STAT_INFO CB RMS: 1.170 ppm Count: 67 Average Difference: -0.137 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 68 Average Difference: -0.177 +/- 0.455 ppm ############################################################################ For conformer 142: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.495 0.725 RESID 2 (Q): HA 5.249 5.249 5.169 0.080 RESID 2 (Q): C 175.920 175.920 174.926 0.994 RESID 2 (Q): CA 55.080 55.080 55.203 -0.123 RESID 2 (Q): CB 30.760 30.760 30.910 -0.149 RESID 2 (Q): H 8.900 8.900 8.437 0.463 RESID 3 (I): N 115.340 115.340 118.393 -3.053 RESID 3 (I): HA 4.213 4.213 4.542 -0.329 RESID 3 (I): C 172.450 172.450 173.559 -1.109 RESID 3 (I): CA 59.570 59.570 59.481 0.089 RESID 3 (I): CB 42.210 42.210 41.517 0.692 RESID 3 (I): H 8.320 8.320 8.906 -0.586 RESID 4 (F): N 118.110 118.110 121.860 -3.750 RESID 4 (F): HA 5.630 5.630 5.047 0.583 RESID 4 (F): C 175.320 175.320 175.199 0.121 RESID 4 (F): CA 55.210 55.210 56.209 -0.999 RESID 4 (F): CB 41.480 41.480 41.185 0.295 RESID 4 (F): H 8.610 8.610 9.184 -0.574 RESID 5 (V): N 121.000 121.000 125.243 -4.243 RESID 5 (V): HA 4.725 4.725 4.470 0.255 RESID 5 (V): C 174.870 174.870 175.167 -0.297 RESID 5 (V): CA 60.620 60.620 62.038 -1.418 RESID 5 (V): CB 34.230 34.230 32.309 1.921 RESID 5 (V): H 9.300 9.300 8.514 0.786 RESID 6 (K): N 127.520 127.520 128.505 -0.985 RESID 6 (K): HA 5.367 5.367 5.236 0.131 RESID 6 (K): C 177.140 177.140 176.258 0.882 RESID 6 (K): CA 54.520 54.520 54.535 -0.015 RESID 6 (K): CB 35.050 35.050 34.522 0.528 RESID 6 (K): H 8.820 8.820 9.171 -0.351 RESID 7 (T): N 115.400 115.400 116.200 -0.800 RESID 7 (T): HA 4.970 4.970 4.644 0.326 RESID 7 (T): C 176.910 176.910 175.930 0.980 RESID 7 (T): CA 60.470 60.470 59.975 0.495 RESID 7 (T): CB 70.630 70.630 70.556 0.074 RESID 7 (T): H 8.730 8.730 8.669 0.061 RESID 8 (L): N 121.330 121.330 120.190 1.140 RESID 8 (L): HA 4.310 4.310 4.454 -0.144 RESID 8 (L): C 178.800 178.800 177.551 1.249 RESID 8 (L): CA 57.580 57.580 57.145 0.435 RESID 8 (L): CB 41.970 41.970 42.363 -0.393 RESID 8 (L): H 9.100 9.100 8.697 0.403 RESID 9 (T): N 105.590 105.590 107.779 -2.189 RESID 9 (T): HA 4.428 4.428 4.403 0.025 RESID 9 (T): C 175.520 175.520 175.326 0.194 RESID 9 (T): CA 61.400 61.400 61.421 -0.021 RESID 9 (T): CB 69.140 69.140 69.112 0.028 RESID 9 (T): H 7.630 7.630 7.645 -0.015 RESID 10 (G): N 108.890 108.890 110.563 -1.673 RESID 10 (G): C 174.070 174.070 173.717 0.353 RESID 10 (G): CA 45.460 45.460 44.885 0.576 RESID 10 (G): H 7.810 7.810 8.271 -0.461 RESID 11 (K): N 121.600 121.600 120.272 1.328 RESID 11 (K): HA 4.361 4.361 4.641 -0.280 RESID 11 (K): C 175.940 175.940 175.522 0.418 RESID 11 (K): CA 56.280 56.280 54.577 1.703 RESID 11 (K): CB 33.200 33.200 34.858 -1.658 RESID 11 (K): H 7.280 7.280 7.687 -0.407 RESID 12 (T): N 120.440 120.440 119.995 0.445 RESID 12 (T): HA 5.046 5.046 4.957 0.089 RESID 12 (T): C 174.320 174.320 174.687 -0.367 RESID 12 (T): CA 62.390 62.390 62.267 0.123 RESID 12 (T): CB 69.910 69.910 69.311 0.599 RESID 12 (T): H 8.650 8.650 8.406 0.244 RESID 13 (I): N 127.110 127.110 128.700 -1.590 RESID 13 (I): HA 4.544 4.544 4.417 0.127 RESID 13 (I): C 175.220 175.220 175.583 -0.363 RESID 13 (I): CA 59.980 59.980 60.955 -0.975 RESID 13 (I): CB 40.950 40.950 39.378 1.572 RESID 13 (I): H 9.450 9.450 8.463 0.987 RESID 14 (T): N 121.520 121.520 114.356 7.164 RESID 14 (T): HA 4.964 4.964 4.956 0.008 RESID 14 (T): C 173.790 173.790 173.820 -0.030 RESID 14 (T): CA 61.940 61.940 60.664 1.276 RESID 14 (T): CB 69.650 69.650 70.610 -0.960 RESID 14 (T): H 8.710 8.710 8.038 0.672 RESID 15 (L): N 124.800 124.800 125.353 -0.553 RESID 15 (L): HA 4.780 4.780 4.705 0.075 RESID 15 (L): C 174.670 174.670 175.027 -0.357 RESID 15 (L): CA 52.830 52.830 53.878 -1.048 RESID 15 (L): CB 47.070 47.070 45.777 1.293 RESID 15 (L): H 8.710 8.710 8.621 0.089 RESID 16 (E): N 122.160 122.160 122.695 -0.535 RESID 16 (E): HA 4.917 4.917 4.991 -0.074 RESID 16 (E): C 175.860 175.860 175.925 -0.065 RESID 16 (E): CA 54.820 54.820 55.495 -0.675 RESID 16 (E): CB 29.450 29.450 31.301 -1.851 RESID 16 (E): H 8.140 8.140 8.732 -0.592 RESID 17 (V): N 117.210 117.210 120.322 -3.112 RESID 17 (V): HA 4.714 4.714 4.931 -0.217 RESID 17 (V): C 174.160 174.160 175.299 -1.139 RESID 17 (V): CA 58.430 58.430 58.521 -0.091 RESID 17 (V): CB 36.400 36.400 34.846 1.554 RESID 17 (V): H 8.900 8.900 8.820 0.080 RESID 18 (E): N 118.990 118.990 118.550 0.440 RESID 18 (E): HA 5.079 5.079 4.819 0.260 RESID 18 (E): C 176.160 176.160 174.721 1.439 RESID 18 (E): CA 52.720 52.720 52.869 -0.149 RESID 18 (E): CB 30.310 30.310 30.551 -0.241 RESID 18 (E): H 8.640 8.640 8.100 0.540 RESID 19 (P): HA 4.141 4.141 4.203 -0.062 RESID 19 (P): C 175.310 175.310 177.759 -2.449 RESID 19 (P): CA 65.470 65.470 65.756 -0.286 RESID 19 (P): CB 31.950 31.950 31.958 -0.008 RESID 20 (S): N 103.400 103.400 108.169 -4.769 RESID 20 (S): HA 4.370 4.370 4.338 0.032 RESID 20 (S): C 174.660 174.660 174.575 0.085 RESID 20 (S): CA 57.400 57.400 58.425 -1.025 RESID 20 (S): CB 63.370 63.370 63.022 0.348 RESID 20 (S): H 7.040 7.040 7.882 -0.842 RESID 21 (D): N 123.480 123.480 124.582 -1.102 RESID 21 (D): HA 4.695 4.695 4.692 0.003 RESID 21 (D): C 176.360 176.360 175.883 0.477 RESID 21 (D): CA 55.700 55.700 55.229 0.471 RESID 21 (D): CB 40.800 40.800 41.839 -1.039 RESID 21 (D): H 8.030 8.030 8.262 -0.232 RESID 22 (T): N 108.800 108.800 111.678 -2.878 RESID 22 (T): HA 4.920 4.920 4.623 0.297 RESID 22 (T): C 176.750 176.750 176.024 0.726 RESID 22 (T): CA 59.690 59.690 60.759 -1.069 RESID 22 (T): CB 71.200 71.200 70.409 0.791 RESID 22 (T): H 7.900 7.900 8.341 -0.441 RESID 23 (I): N 121.190 121.190 121.061 0.129 RESID 23 (I): HA 3.657 3.657 3.871 -0.214 RESID 23 (I): C 179.040 179.040 177.836 1.204 RESID 23 (I): CA 62.260 62.260 62.258 0.002 RESID 23 (I): CB 34.350 34.350 36.336 -1.986 RESID 23 (I): H 8.560 8.560 8.920 -0.360 RESID 24 (E): N 120.830 120.830 120.637 0.193 RESID 24 (E): HA 3.917 3.917 3.988 -0.071 RESID 24 (E): C 178.640 178.640 178.619 0.021 RESID 24 (E): CA 60.220 60.220 59.584 0.636 RESID 24 (E): CB 28.280 28.280 29.578 -1.298 RESID 24 (E): H 9.760 9.760 7.810 1.950 RESID 25 (N): N 120.570 120.570 118.602 1.968 RESID 25 (N): HA 4.525 4.525 4.537 -0.012 RESID 25 (N): C 178.380 178.380 178.051 0.329 RESID 25 (N): CA 56.060 56.060 56.034 0.026 RESID 25 (N): CB 38.450 38.450 38.379 0.071 RESID 25 (N): H 7.920 7.920 7.580 0.340 RESID 26 (V): N 121.710 121.710 119.645 2.065 RESID 26 (V): HA 3.397 3.397 3.645 -0.248 RESID 26 (V): C 177.950 177.950 177.947 0.003 RESID 26 (V): CA 67.660 67.660 66.612 1.048 RESID 26 (V): CB 30.840 30.840 31.212 -0.372 RESID 26 (V): H 8.070 8.070 8.353 -0.283 RESID 27 (K): N 118.860 118.860 119.158 -0.298 RESID 27 (K): HA 4.580 4.580 4.242 0.338 RESID 27 (K): C 180.550 180.550 179.076 1.474 RESID 27 (K): CA 59.250 59.250 59.346 -0.096 RESID 27 (K): CB 33.730 33.730 32.270 1.460 RESID 27 (K): H 8.560 8.560 7.583 0.977 RESID 28 (A): N 123.440 123.440 121.562 1.878 RESID 28 (A): HA 4.160 4.160 4.350 -0.190 RESID 28 (A): C 180.300 180.300 179.261 1.039 RESID 28 (A): CA 55.370 55.370 54.746 0.624 RESID 28 (A): CB 17.710 17.710 18.445 -0.735 RESID 28 (A): H 8.060 8.060 8.517 -0.457 RESID 29 (K): N 119.940 119.940 118.851 1.089 RESID 29 (K): HA 4.207 4.207 4.089 0.118 RESID 29 (K): C 180.320 180.320 178.232 2.088 RESID 29 (K): CA 59.650 59.650 58.854 0.796 RESID 29 (K): CB 33.290 33.290 32.418 0.872 RESID 29 (K): H 7.850 7.850 7.470 0.380 RESID 30 (I): N 121.080 121.080 119.879 1.201 RESID 30 (I): HA 3.507 3.507 3.697 -0.190 RESID 30 (I): C 178.310 178.310 177.445 0.865 RESID 30 (I): CA 66.150 66.150 64.742 1.408 RESID 30 (I): CB 36.800 36.800 38.084 -1.284 RESID 30 (I): H 8.280 8.280 7.830 0.450 RESID 31 (Q): N 123.490 123.490 120.844 2.646 RESID 31 (Q): HA 3.829 3.829 4.090 -0.261 RESID 31 (Q): C 178.890 178.890 178.343 0.547 RESID 31 (Q): CA 60.000 60.000 59.166 0.834 RESID 31 (Q): CB 27.720 27.720 28.525 -0.805 RESID 31 (Q): H 8.580 8.580 8.746 -0.166 RESID 32 (D): N 119.360 119.360 118.736 0.624 RESID 32 (D): HA 4.354 4.354 4.431 -0.077 RESID 32 (D): C 177.250 177.250 177.557 -0.307 RESID 32 (D): CA 57.190 57.190 56.531 0.659 RESID 32 (D): CB 40.580 40.580 40.674 -0.094 RESID 32 (D): H 8.010 8.010 7.903 0.107 RESID 33 (K): N 115.130 115.130 118.372 -3.242 RESID 33 (K): HA 4.337 4.337 4.388 -0.051 RESID 33 (K): C 177.870 177.870 177.768 0.102 RESID 33 (K): CA 58.050 58.050 57.262 0.788 RESID 33 (K): CB 34.170 34.170 33.560 0.610 RESID 33 (K): H 7.430 7.430 7.468 -0.038 RESID 34 (E): N 113.870 113.870 115.368 -1.498 RESID 34 (E): HA 4.625 4.625 4.592 0.033 RESID 34 (E): C 177.840 177.840 177.107 0.733 RESID 34 (E): CA 55.170 55.170 55.731 -0.561 RESID 34 (E): CB 32.660 32.660 30.783 1.877 RESID 34 (E): H 8.740 8.740 8.244 0.496 RESID 35 (G): N 108.650 108.650 108.999 -0.349 RESID 35 (G): C 173.960 173.960 174.682 -0.722 RESID 35 (G): CA 46.080 46.080 46.094 -0.014 RESID 35 (G): H 8.530 8.530 8.264 0.266 RESID 36 (I): N 119.880 119.880 122.209 -2.329 RESID 36 (I): HA 4.445 4.445 4.177 0.268 RESID 36 (I): C 173.590 173.590 174.184 -0.594 RESID 36 (I): CA 57.750 57.750 58.723 -0.973 RESID 36 (I): CB 40.580 40.580 37.812 2.768 RESID 36 (I): H 6.150 6.150 7.780 -1.630 RESID 37 (P): HA 4.634 4.634 4.567 0.067 RESID 37 (P): C 176.940 176.940 176.021 0.919 RESID 37 (P): CA 61.660 61.660 61.855 -0.195 RESID 37 (P): CB 31.850 31.850 31.007 0.843 RESID 38 (P): HA 4.117 4.117 4.160 -0.043 RESID 38 (P): C 178.320 178.320 178.061 0.259 RESID 38 (P): CA 66.260 66.260 65.651 0.609 RESID 38 (P): CB 32.890 32.890 31.718 1.172 RESID 39 (D): N 113.380 113.380 114.139 -0.759 RESID 39 (D): HA 4.430 4.430 4.325 0.105 RESID 39 (D): C 177.090 177.090 177.145 -0.055 RESID 39 (D): CA 55.640 55.640 56.433 -0.793 RESID 39 (D): CB 39.540 39.540 39.221 0.319 RESID 39 (D): H 8.550 8.550 8.846 -0.296 RESID 40 (Q): N 116.780 116.780 116.770 0.010 RESID 40 (Q): HA 4.464 4.464 4.613 -0.149 RESID 40 (Q): C 175.380 175.380 175.726 -0.346 RESID 40 (Q): CA 55.640 55.640 54.846 0.794 RESID 40 (Q): CB 30.140 30.140 29.588 0.552 RESID 40 (Q): H 7.820 7.820 7.775 0.045 RESID 41 (Q): N 117.720 117.720 120.713 -2.993 RESID 41 (Q): HA 4.244 4.244 4.345 -0.101 RESID 41 (Q): C 176.300 176.300 175.006 1.294 RESID 41 (Q): CA 56.470 56.470 56.501 -0.031 RESID 41 (Q): CB 31.650 31.650 29.537 2.113 RESID 41 (Q): H 7.480 7.480 7.635 -0.155 RESID 42 (R): N 122.680 122.680 124.849 -2.169 RESID 42 (R): HA 4.500 4.500 4.585 -0.085 RESID 42 (R): C 174.050 174.050 174.391 -0.341 RESID 42 (R): CA 55.050 55.050 54.820 0.230 RESID 42 (R): CB 31.750 31.750 32.306 -0.556 RESID 42 (R): H 8.530 8.530 8.346 0.184 RESID 43 (L): N 124.040 124.040 127.015 -2.975 RESID 43 (L): C 175.290 175.290 175.886 -0.596 RESID 43 (L): CA 52.980 52.980 54.066 -1.086 RESID 43 (L): CB 45.790 45.790 43.104 2.686 RESID 43 (L): H 8.820 8.820 8.802 0.018 RESID 44 (I): N 121.920 121.920 120.200 1.720 RESID 44 (I): HA 4.992 4.992 4.734 0.258 RESID 44 (I): C 176.060 176.060 174.346 1.714 RESID 44 (I): CA 58.980 58.980 60.428 -1.448 RESID 44 (I): CB 41.420 41.420 41.152 0.268 RESID 44 (I): H 9.030 9.030 8.536 0.494 RESID 45 (F): N 125.390 125.390 127.599 -2.209 RESID 45 (F): HA 5.045 5.045 5.099 -0.054 RESID 45 (F): C 174.470 174.470 174.469 0.001 RESID 45 (F): CA 57.020 57.020 56.122 0.898 RESID 45 (F): CB 43.760 43.760 43.075 0.685 RESID 45 (F): H 8.830 8.830 8.418 0.412 RESID 46 (A): N 132.200 132.200 129.904 2.296 RESID 46 (A): HA 3.690 3.690 3.675 0.015 RESID 46 (A): C 177.290 177.290 177.740 -0.450 RESID 46 (A): CA 52.540 52.540 52.398 0.143 RESID 46 (A): CB 16.570 16.570 16.439 0.131 RESID 46 (A): H 8.810 8.810 8.704 0.106 RESID 47 (G): N 102.340 102.340 103.387 -1.047 RESID 47 (G): C 173.810 173.810 174.325 -0.515 RESID 47 (G): CA 45.350 45.350 45.120 0.230 RESID 47 (G): H 8.130 8.130 8.433 -0.303 RESID 48 (K): N 121.570 121.570 121.475 0.095 RESID 48 (K): HA 4.622 4.622 4.572 0.050 RESID 48 (K): C 174.700 174.700 175.312 -0.612 RESID 48 (K): CA 54.550 54.550 54.767 -0.217 RESID 48 (K): CB 34.530 34.530 34.400 0.130 RESID 48 (K): H 7.980 7.980 7.895 0.085 RESID 49 (Q): N 122.410 122.410 125.371 -2.961 RESID 49 (Q): HA 4.560 4.560 4.493 0.067 RESID 49 (Q): C 175.670 175.670 175.736 -0.066 RESID 49 (Q): CA 55.740 55.740 56.203 -0.463 RESID 49 (Q): CB 29.000 29.000 29.297 -0.297 RESID 49 (Q): H 8.600 8.600 8.618 -0.018 RESID 50 (L): N 125.520 125.520 129.065 -3.545 RESID 50 (L): HA 4.090 4.090 4.076 0.014 RESID 50 (L): C 176.660 176.660 176.284 0.376 RESID 50 (L): CA 54.240 54.240 54.103 0.137 RESID 50 (L): CB 41.570 41.570 40.962 0.608 RESID 50 (L): H 8.530 8.530 8.234 0.296 RESID 51 (E): N 122.940 122.940 124.651 -1.711 RESID 51 (E): HA 4.488 4.488 4.502 -0.014 RESID 51 (E): C 175.870 175.870 176.650 -0.780 RESID 51 (E): CA 55.960 55.960 54.921 1.039 RESID 51 (E): CB 31.570 31.570 31.363 0.207 RESID 51 (E): H 8.400 8.400 8.274 0.126 RESID 52 (D): N 120.030 120.030 122.119 -2.089 RESID 52 (D): HA 4.359 4.359 4.523 -0.164 RESID 52 (D): C 177.330 177.330 177.735 -0.405 RESID 52 (D): CA 56.960 56.960 56.867 0.093 RESID 52 (D): CB 40.850 40.850 40.608 0.242 RESID 52 (D): H 8.160 8.160 8.837 -0.677 RESID 53 (G): N 106.660 106.660 106.790 -0.130 RESID 53 (G): C 174.870 174.870 174.353 0.517 RESID 53 (G): CA 45.170 45.170 45.511 -0.341 RESID 53 (G): H 9.390 9.390 8.698 0.692 RESID 54 (R): N 119.050 119.050 119.119 -0.069 RESID 54 (R): HA 4.695 4.695 4.718 -0.023 RESID 54 (R): C 175.350 175.350 175.062 0.288 RESID 54 (R): CA 54.390 54.390 54.284 0.106 RESID 54 (R): CB 32.650 32.650 33.714 -1.064 RESID 54 (R): H 7.460 7.460 7.257 0.203 RESID 55 (T): N 108.400 108.400 110.221 -1.821 RESID 55 (T): HA 5.240 5.240 5.278 -0.038 RESID 55 (T): C 176.560 176.560 176.009 0.551 RESID 55 (T): CA 59.690 59.690 59.410 0.279 RESID 55 (T): CB 72.260 72.260 71.990 0.270 RESID 55 (T): H 8.730 8.730 8.889 -0.159 RESID 56 (L): N 117.920 117.920 120.763 -2.843 RESID 56 (L): HA 4.060 4.060 4.012 0.048 RESID 56 (L): C 180.810 180.810 178.756 2.054 RESID 56 (L): CA 58.710 58.710 58.232 0.478 RESID 56 (L): CB 40.370 40.370 41.589 -1.219 RESID 56 (L): H 8.140 8.140 8.402 -0.262 RESID 57 (S): N 113.330 113.330 115.973 -2.643 RESID 57 (S): HA 4.370 4.370 4.057 0.313 RESID 57 (S): C 178.310 178.310 176.777 1.533 RESID 57 (S): CA 61.080 61.080 62.571 -1.491 RESID 57 (S): CB 62.530 62.530 62.714 -0.184 RESID 57 (S): H 8.470 8.470 7.866 0.604 RESID 58 (D): N 124.190 124.190 121.616 2.574 RESID 58 (D): HA 4.296 4.296 4.169 0.127 RESID 58 (D): C 177.400 177.400 177.314 0.086 RESID 58 (D): CA 57.180 57.180 56.749 0.431 RESID 58 (D): CB 40.100 40.100 40.356 -0.256 RESID 58 (D): H 7.930 7.930 7.799 0.131 RESID 59 (Y): N 115.510 115.510 114.701 0.809 RESID 59 (Y): HA 4.670 4.670 4.623 0.047 RESID 59 (Y): C 174.700 174.700 175.328 -0.628 RESID 59 (Y): CA 58.250 58.250 57.787 0.463 RESID 59 (Y): CB 40.070 40.070 38.882 1.188 RESID 59 (Y): H 7.250 7.250 7.245 0.005 RESID 60 (N): N 115.900 115.900 116.327 -0.427 RESID 60 (N): HA 4.355 4.355 4.394 -0.039 RESID 60 (N): C 174.340 174.340 174.861 -0.521 RESID 60 (N): CA 54.120 54.120 54.403 -0.283 RESID 60 (N): CB 37.410 37.410 37.257 0.153 RESID 60 (N): H 8.150 8.150 8.281 -0.131 RESID 61 (I): N 118.600 118.600 119.385 -0.785 RESID 61 (I): HA 3.393 3.393 3.766 -0.373 RESID 61 (I): C 174.610 174.610 175.192 -0.582 RESID 61 (I): CA 62.420 62.420 61.930 0.490 RESID 61 (I): CB 36.740 36.740 37.897 -1.157 RESID 61 (I): H 7.250 7.250 7.980 -0.730 RESID 62 (Q): N 124.740 124.740 122.499 2.241 RESID 62 (Q): HA 4.506 4.506 4.687 -0.181 RESID 62 (Q): C 175.970 175.970 175.645 0.325 RESID 62 (Q): CA 53.660 53.660 53.590 0.070 RESID 62 (Q): CB 31.650 31.650 32.379 -0.729 RESID 62 (Q): H 7.610 7.610 7.824 -0.214 RESID 63 (K): N 120.300 120.300 122.269 -1.969 RESID 63 (K): HA 4.001 4.001 3.824 0.177 RESID 63 (K): C 175.810 175.810 176.833 -1.023 RESID 63 (K): CA 57.790 57.790 58.182 -0.392 RESID 63 (K): CB 32.650 32.650 32.038 0.612 RESID 63 (K): H 8.490 8.490 8.655 -0.165 RESID 64 (E): N 113.950 113.950 122.103 -8.153 RESID 64 (E): HA 3.465 3.465 3.937 -0.472 RESID 64 (E): C 175.250 175.250 175.332 -0.082 RESID 64 (E): CA 57.890 57.890 57.536 0.354 RESID 64 (E): CB 25.900 25.900 29.194 -3.294 RESID 64 (E): H 9.280 9.280 8.844 0.436 RESID 65 (S): N 114.730 114.730 114.336 0.394 RESID 65 (S): HA 4.640 4.640 4.720 -0.080 RESID 65 (S): C 172.160 172.160 173.316 -1.156 RESID 65 (S): CA 60.890 60.890 59.053 1.837 RESID 65 (S): CB 64.910 64.910 65.133 -0.223 RESID 65 (S): H 7.670 7.670 7.427 0.243 RESID 66 (T): N 117.110 117.110 117.143 -0.033 RESID 66 (T): HA 5.270 5.270 5.323 -0.053 RESID 66 (T): C 173.950 173.950 173.565 0.385 RESID 66 (T): CA 62.340 62.340 62.066 0.274 RESID 66 (T): CB 70.080 70.080 70.727 -0.647 RESID 66 (T): H 8.730 8.730 8.471 0.259 RESID 67 (L): N 127.110 127.110 126.943 0.167 RESID 67 (L): HA 5.060 5.060 4.828 0.232 RESID 67 (L): C 175.770 175.770 175.793 -0.023 RESID 67 (L): CA 53.900 53.900 53.894 0.006 RESID 67 (L): CB 44.260 44.260 43.984 0.276 RESID 67 (L): H 9.410 9.410 9.098 0.312 RESID 68 (H): N 118.380 118.380 122.057 -3.677 RESID 68 (H): HA 5.240 5.240 5.113 0.127 RESID 68 (H): C 173.150 173.150 174.976 -1.826 RESID 68 (H): CA 55.000 55.000 54.984 0.016 RESID 68 (H): CB 30.530 30.530 29.163 1.367 RESID 68 (H): H 9.230 9.230 9.053 0.177 RESID 69 (L): N 124.460 124.460 126.618 -2.158 RESID 69 (L): HA 5.190 5.190 4.183 1.007 RESID 69 (L): C 175.270 175.270 175.299 -0.029 RESID 69 (L): CA 53.890 53.890 56.005 -2.115 RESID 69 (L): CB 44.380 44.380 42.260 2.120 RESID 69 (L): H 8.340 8.340 8.458 -0.118 RESID 70 (V): N 126.940 126.940 122.781 4.159 RESID 70 (V): HA 4.350 4.350 4.591 -0.241 RESID 70 (V): C 174.000 174.000 174.600 -0.600 RESID 70 (V): CA 60.800 60.800 59.327 1.473 RESID 70 (V): CB 34.910 34.910 35.397 -0.487 RESID 70 (V): H 9.200 9.200 8.993 0.207 RESID 71 (L): N 123.130 123.130 120.268 2.862 RESID 71 (L): HA 5.060 5.060 4.637 0.423 RESID 71 (L): C 177.830 177.830 177.094 0.736 RESID 71 (L): CA 53.940 53.940 53.872 0.068 RESID 71 (L): CB 42.850 42.850 44.177 -1.327 RESID 71 (L): H 8.120 8.120 8.271 -0.151 RESID 72 (R): N 123.490 123.490 122.126 1.364 RESID 72 (R): HA 4.301 4.301 4.450 -0.149 RESID 72 (R): C 175.350 175.350 175.481 -0.131 RESID 72 (R): CA 55.610 55.610 56.896 -1.286 RESID 72 (R): CB 31.350 31.350 30.890 0.460 RESID 72 (R): H 8.580 8.580 8.228 0.352 N HA C CA CB H RESID 3 (I): -3.053 -0.329 -1.109 0.089 0.692 -0.586 RESID 4 (F): -3.750 0.583 0.121 -0.999 0.295 -0.574 RESID 5 (V): -4.243 0.255 -0.297 -1.418 1.921 0.786 RESID 6 (K): -0.985 0.131 0.882 -0.015 0.528 -0.351 RESID 7 (T): -0.800 0.326 0.980 0.495 0.074 0.061 RESID 8 (L): 1.140 -0.144 1.249 0.435 -0.393 0.403 RESID 9 (T): -2.189 0.025 0.194 -0.021 0.028 -0.015 RESID 10 (G): -1.673 ----- 0.353 0.576 ----- -0.461 RESID 11 (K): 1.328 -0.280 0.418 1.703 -1.658 -0.407 RESID 12 (T): 0.445 0.089 -0.367 0.123 0.599 0.244 RESID 13 (I): -1.590 0.127 -0.363 -0.975 1.572 0.987 RESID 14 (T): 7.164 0.008 -0.030 1.276 -0.960 0.672 RESID 15 (L): -0.553 0.075 -0.357 -1.048 1.293 0.089 RESID 16 (E): -0.535 -0.074 -0.065 -0.675 -1.851 -0.592 RESID 17 (V): -3.112 -0.217 -1.139 -0.091 1.554 0.080 RESID 18 (E): 0.440 0.260 1.439 -0.149 -0.241 0.540 RESID 19 (P): ----- -0.062 -2.449 -0.286 -0.008 ----- RESID 20 (S): -4.769 0.032 0.085 -1.025 0.348 -0.842 RESID 21 (D): -1.102 0.003 0.477 0.471 -1.039 -0.232 RESID 22 (T): -2.878 0.297 0.726 -1.069 0.791 -0.441 RESID 23 (I): 0.129 -0.214 1.204 0.002 -1.986 -0.360 RESID 24 (E): 0.193 -0.071 0.021 0.636 -1.298 1.950 RESID 25 (N): 1.968 -0.012 0.329 0.026 0.071 0.340 RESID 26 (V): 2.065 -0.248 0.003 1.048 -0.372 -0.283 RESID 27 (K): -0.298 0.338 1.474 -0.096 1.460 0.977 RESID 28 (A): 1.878 -0.190 1.039 0.624 -0.735 -0.457 RESID 29 (K): 1.089 0.118 2.088 0.796 0.872 0.380 RESID 30 (I): 1.201 -0.190 0.865 1.408 -1.284 0.450 RESID 31 (Q): 2.646 -0.261 0.547 0.834 -0.805 -0.166 RESID 32 (D): 0.624 -0.077 -0.307 0.659 -0.094 0.107 RESID 33 (K): -3.242 -0.051 0.102 0.788 0.610 -0.038 RESID 34 (E): -1.498 0.033 0.733 -0.561 1.877 0.496 RESID 35 (G): -0.349 ----- -0.722 -0.014 ----- 0.266 RESID 36 (I): -2.329 0.268 -0.594 -0.973 2.768 -1.630 RESID 37 (P): ----- 0.067 0.919 -0.195 0.843 ----- RESID 38 (P): ----- -0.043 0.259 0.609 1.172 ----- RESID 39 (D): -0.759 0.105 -0.055 -0.793 0.319 -0.296 RESID 40 (Q): 0.010 -0.149 -0.346 0.794 0.552 0.045 RESID 41 (Q): -2.993 -0.101 1.294 -0.031 2.113 -0.155 RESID 42 (R): -2.169 -0.085 -0.341 0.230 -0.556 0.184 RESID 43 (L): -2.975 ----- -0.596 -1.086 2.686 0.018 RESID 44 (I): 1.720 0.258 1.714 -1.448 0.268 0.494 RESID 45 (F): -2.209 -0.054 0.001 0.898 0.685 0.412 RESID 46 (A): 2.296 0.015 -0.450 0.143 0.131 0.106 RESID 47 (G): -1.047 ----- -0.515 0.230 ----- -0.303 RESID 48 (K): 0.095 0.050 -0.612 -0.217 0.130 0.085 RESID 49 (Q): -2.961 0.067 -0.066 -0.463 -0.297 -0.018 RESID 50 (L): -3.545 0.014 0.376 0.137 0.608 0.296 RESID 51 (E): -1.711 -0.014 -0.780 1.039 0.207 0.126 RESID 52 (D): -2.089 -0.164 -0.405 0.093 0.242 -0.677 RESID 53 (G): -0.130 ----- 0.517 -0.341 ----- 0.692 RESID 54 (R): -0.069 -0.023 0.288 0.106 -1.064 0.203 RESID 55 (T): -1.821 -0.038 0.551 0.279 0.270 -0.159 RESID 56 (L): -2.843 0.048 2.054 0.478 -1.219 -0.262 RESID 57 (S): -2.643 0.313 1.533 -1.491 -0.184 0.604 RESID 58 (D): 2.574 0.127 0.086 0.431 -0.256 0.131 RESID 59 (Y): 0.809 0.047 -0.628 0.463 1.188 0.005 RESID 60 (N): -0.427 -0.039 -0.521 -0.283 0.153 -0.131 RESID 61 (I): -0.785 -0.373 -0.582 0.490 -1.157 -0.730 RESID 62 (Q): 2.241 -0.181 0.325 0.070 -0.729 -0.214 RESID 63 (K): -1.969 0.177 -1.023 -0.392 0.612 -0.165 RESID 64 (E): -8.153 -0.472 -0.082 0.354 -3.294 0.436 RESID 65 (S): 0.394 -0.080 -1.156 1.837 -0.223 0.243 RESID 66 (T): -0.033 -0.053 0.385 0.274 -0.647 0.259 RESID 67 (L): 0.167 0.232 -0.023 0.006 0.276 0.312 RESID 68 (H): -3.677 0.127 -1.826 0.016 1.367 0.177 RESID 69 (L): -2.158 1.007 -0.029 -2.115 2.120 -0.118 RESID 70 (V): 4.159 -0.241 -0.600 1.473 -0.487 0.207 RESID 71 (L): 2.862 0.423 0.736 0.068 -1.327 -0.151 RESID 72 (R): 1.364 -0.149 -0.131 -1.286 0.460 0.352 DATA CS_STAT_INFO N RMS: 2.439 ppm Count: 68 Average Difference: 0.653 +/- 2.368 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 74 Average Difference: -0.054 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.849 ppm Count: 71 Average Difference: -0.124 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 0.783 ppm Count: 71 Average Difference: -0.040 +/- 0.788 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 67 Average Difference: -0.141 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 68 Average Difference: -0.057 +/- 0.507 ppm ############################################################################ For conformer 143: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.510 0.710 RESID 2 (Q): HA 5.249 5.249 4.729 0.519 RESID 2 (Q): C 175.920 175.920 174.866 1.054 RESID 2 (Q): CA 55.080 55.080 55.638 -0.558 RESID 2 (Q): CB 30.760 30.760 29.395 1.365 RESID 2 (Q): H 8.900 8.900 8.578 0.322 RESID 3 (I): N 115.340 115.340 119.235 -3.895 RESID 3 (I): HA 4.213 4.213 4.207 0.006 RESID 3 (I): C 172.450 172.450 173.623 -1.173 RESID 3 (I): CA 59.570 59.570 59.440 0.131 RESID 3 (I): CB 42.210 42.210 40.714 1.496 RESID 3 (I): H 8.320 8.320 7.835 0.485 RESID 4 (F): N 118.110 118.110 120.984 -2.874 RESID 4 (F): HA 5.630 5.630 5.116 0.514 RESID 4 (F): C 175.320 175.320 175.026 0.294 RESID 4 (F): CA 55.210 55.210 55.507 -0.297 RESID 4 (F): CB 41.480 41.480 41.934 -0.454 RESID 4 (F): H 8.610 8.610 7.647 0.963 RESID 5 (V): N 121.000 121.000 121.183 -0.183 RESID 5 (V): HA 4.725 4.725 5.046 -0.321 RESID 5 (V): C 174.870 174.870 175.120 -0.250 RESID 5 (V): CA 60.620 60.620 60.916 -0.296 RESID 5 (V): CB 34.230 34.230 33.236 0.994 RESID 5 (V): H 9.300 9.300 8.868 0.432 RESID 6 (K): N 127.520 127.520 127.159 0.361 RESID 6 (K): HA 5.367 5.367 5.385 -0.018 RESID 6 (K): C 177.140 177.140 176.490 0.650 RESID 6 (K): CA 54.520 54.520 54.386 0.134 RESID 6 (K): CB 35.050 35.050 34.816 0.234 RESID 6 (K): H 8.820 8.820 8.641 0.179 RESID 7 (T): N 115.400 115.400 112.639 2.761 RESID 7 (T): HA 4.970 4.970 4.451 0.519 RESID 7 (T): C 176.910 176.910 176.342 0.568 RESID 7 (T): CA 60.470 60.470 60.625 -0.155 RESID 7 (T): CB 70.630 70.630 70.287 0.343 RESID 7 (T): H 8.730 8.730 8.724 0.006 RESID 8 (L): N 121.330 121.330 120.895 0.435 RESID 8 (L): HA 4.310 4.310 4.424 -0.114 RESID 8 (L): C 178.800 178.800 177.946 0.854 RESID 8 (L): CA 57.580 57.580 57.181 0.399 RESID 8 (L): CB 41.970 41.970 42.082 -0.112 RESID 8 (L): H 9.100 9.100 8.620 0.480 RESID 9 (T): N 105.590 105.590 110.067 -4.477 RESID 9 (T): HA 4.428 4.428 4.320 0.108 RESID 9 (T): C 175.520 175.520 175.678 -0.158 RESID 9 (T): CA 61.400 61.400 62.164 -0.764 RESID 9 (T): CB 69.140 69.140 69.477 -0.337 RESID 9 (T): H 7.630 7.630 7.502 0.128 RESID 10 (G): N 108.890 108.890 109.901 -1.011 RESID 10 (G): C 174.070 174.070 174.100 -0.030 RESID 10 (G): CA 45.460 45.460 44.852 0.608 RESID 10 (G): H 7.810 7.810 8.368 -0.558 RESID 11 (K): N 121.600 121.600 121.765 -0.165 RESID 11 (K): HA 4.361 4.361 4.498 -0.137 RESID 11 (K): C 175.940 175.940 176.066 -0.126 RESID 11 (K): CA 56.280 56.280 55.856 0.423 RESID 11 (K): CB 33.200 33.200 33.031 0.169 RESID 11 (K): H 7.280 7.280 7.710 -0.430 RESID 12 (T): N 120.440 120.440 118.309 2.131 RESID 12 (T): HA 5.046 5.046 4.705 0.341 RESID 12 (T): C 174.320 174.320 174.294 0.026 RESID 12 (T): CA 62.390 62.390 61.679 0.711 RESID 12 (T): CB 69.910 69.910 69.962 -0.052 RESID 12 (T): H 8.650 8.650 8.249 0.401 RESID 13 (I): N 127.110 127.110 120.095 7.015 RESID 13 (I): HA 4.544 4.544 4.827 -0.283 RESID 13 (I): C 175.220 175.220 173.801 1.419 RESID 13 (I): CA 59.980 59.980 59.432 0.548 RESID 13 (I): CB 40.950 40.950 41.595 -0.645 RESID 13 (I): H 9.450 9.450 8.755 0.695 RESID 14 (T): N 121.520 121.520 120.147 1.373 RESID 14 (T): HA 4.964 4.964 4.842 0.122 RESID 14 (T): C 173.790 173.790 173.483 0.307 RESID 14 (T): CA 61.940 61.940 61.889 0.051 RESID 14 (T): CB 69.650 69.650 69.970 -0.320 RESID 14 (T): H 8.710 8.710 8.317 0.393 RESID 15 (L): N 124.800 124.800 126.086 -1.286 RESID 15 (L): HA 4.780 4.780 4.689 0.091 RESID 15 (L): C 174.670 174.670 174.818 -0.148 RESID 15 (L): CA 52.830 52.830 53.836 -1.006 RESID 15 (L): CB 47.070 47.070 46.583 0.487 RESID 15 (L): H 8.710 8.710 8.348 0.362 RESID 16 (E): N 122.160 122.160 124.413 -2.253 RESID 16 (E): HA 4.917 4.917 4.494 0.423 RESID 16 (E): C 175.860 175.860 174.934 0.926 RESID 16 (E): CA 54.820 54.820 55.211 -0.390 RESID 16 (E): CB 29.450 29.450 29.187 0.263 RESID 16 (E): H 8.140 8.140 8.740 -0.600 RESID 17 (V): N 117.210 117.210 121.150 -3.940 RESID 17 (V): HA 4.714 4.714 5.057 -0.343 RESID 17 (V): C 174.160 174.160 174.964 -0.804 RESID 17 (V): CA 58.430 58.430 58.887 -0.457 RESID 17 (V): CB 36.400 36.400 35.193 1.207 RESID 17 (V): H 8.900 8.900 7.892 1.008 RESID 18 (E): N 118.990 118.990 119.575 -0.585 RESID 18 (E): HA 5.079 5.079 4.815 0.264 RESID 18 (E): C 176.160 176.160 175.426 0.734 RESID 18 (E): CA 52.720 52.720 52.885 -0.165 RESID 18 (E): CB 30.310 30.310 29.900 0.410 RESID 18 (E): H 8.640 8.640 8.415 0.225 RESID 19 (P): HA 4.141 4.141 4.450 -0.309 RESID 19 (P): C 175.310 175.310 177.534 -2.224 RESID 19 (P): CA 65.470 65.470 65.222 0.248 RESID 19 (P): CB 31.950 31.950 32.025 -0.075 RESID 20 (S): N 103.400 103.400 111.102 -7.702 RESID 20 (S): HA 4.370 4.370 4.313 0.057 RESID 20 (S): C 174.660 174.660 174.546 0.114 RESID 20 (S): CA 57.400 57.400 59.215 -1.815 RESID 20 (S): CB 63.370 63.370 62.701 0.669 RESID 20 (S): H 7.040 7.040 8.034 -0.994 RESID 21 (D): N 123.480 123.480 125.004 -1.524 RESID 21 (D): HA 4.695 4.695 4.623 0.072 RESID 21 (D): C 176.360 176.360 175.588 0.772 RESID 21 (D): CA 55.700 55.700 55.465 0.235 RESID 21 (D): CB 40.800 40.800 41.039 -0.239 RESID 21 (D): H 8.030 8.030 7.797 0.233 RESID 22 (T): N 108.800 108.800 111.970 -3.170 RESID 22 (T): HA 4.920 4.920 4.663 0.257 RESID 22 (T): C 176.750 176.750 175.981 0.769 RESID 22 (T): CA 59.690 59.690 60.390 -0.700 RESID 22 (T): CB 71.200 71.200 71.080 0.120 RESID 22 (T): H 7.900 7.900 8.126 -0.226 RESID 23 (I): N 121.190 121.190 122.747 -1.557 RESID 23 (I): HA 3.657 3.657 3.783 -0.126 RESID 23 (I): C 179.040 179.040 177.637 1.403 RESID 23 (I): CA 62.260 62.260 62.403 -0.143 RESID 23 (I): CB 34.350 34.350 36.182 -1.832 RESID 23 (I): H 8.560 8.560 8.421 0.139 RESID 24 (E): N 120.830 120.830 120.811 0.019 RESID 24 (E): HA 3.917 3.917 3.856 0.061 RESID 24 (E): C 178.640 178.640 178.395 0.245 RESID 24 (E): CA 60.220 60.220 60.483 -0.262 RESID 24 (E): CB 28.280 28.280 29.436 -1.156 RESID 24 (E): H 9.760 9.760 8.090 1.670 RESID 25 (N): N 120.570 120.570 117.848 2.722 RESID 25 (N): HA 4.525 4.525 4.521 0.004 RESID 25 (N): C 178.380 178.380 177.818 0.562 RESID 25 (N): CA 56.060 56.060 55.752 0.309 RESID 25 (N): CB 38.450 38.450 38.251 0.199 RESID 25 (N): H 7.920 7.920 7.564 0.356 RESID 26 (V): N 121.710 121.710 120.867 0.843 RESID 26 (V): HA 3.397 3.397 3.586 -0.189 RESID 26 (V): C 177.950 177.950 177.997 -0.047 RESID 26 (V): CA 67.660 67.660 66.849 0.811 RESID 26 (V): CB 30.840 30.840 31.547 -0.708 RESID 26 (V): H 8.070 8.070 8.389 -0.319 RESID 27 (K): N 118.860 118.860 119.632 -0.772 RESID 27 (K): HA 4.580 4.580 4.197 0.383 RESID 27 (K): C 180.550 180.550 178.866 1.684 RESID 27 (K): CA 59.250 59.250 59.472 -0.222 RESID 27 (K): CB 33.730 33.730 32.386 1.344 RESID 27 (K): H 8.560 8.560 8.212 0.348 RESID 28 (A): N 123.440 123.440 120.589 2.851 RESID 28 (A): HA 4.160 4.160 4.056 0.104 RESID 28 (A): C 180.300 180.300 178.939 1.361 RESID 28 (A): CA 55.370 55.370 55.062 0.308 RESID 28 (A): CB 17.710 17.710 18.471 -0.761 RESID 28 (A): H 8.060 8.060 8.332 -0.272 RESID 29 (K): N 119.940 119.940 119.273 0.667 RESID 29 (K): HA 4.207 4.207 4.106 0.101 RESID 29 (K): C 180.320 180.320 179.059 1.261 RESID 29 (K): CA 59.650 59.650 59.189 0.461 RESID 29 (K): CB 33.290 33.290 32.376 0.914 RESID 29 (K): H 7.850 7.850 7.282 0.568 RESID 30 (I): N 121.080 121.080 120.737 0.343 RESID 30 (I): HA 3.507 3.507 3.626 -0.119 RESID 30 (I): C 178.310 178.310 177.600 0.710 RESID 30 (I): CA 66.150 66.150 65.428 0.722 RESID 30 (I): CB 36.800 36.800 37.065 -0.265 RESID 30 (I): H 8.280 8.280 7.879 0.401 RESID 31 (Q): N 123.490 123.490 119.528 3.962 RESID 31 (Q): HA 3.829 3.829 4.125 -0.296 RESID 31 (Q): C 178.890 178.890 178.613 0.277 RESID 31 (Q): CA 60.000 60.000 59.075 0.925 RESID 31 (Q): CB 27.720 27.720 28.363 -0.643 RESID 31 (Q): H 8.580 8.580 8.249 0.331 RESID 32 (D): N 119.360 119.360 120.416 -1.056 RESID 32 (D): HA 4.354 4.354 4.458 -0.104 RESID 32 (D): C 177.250 177.250 178.032 -0.782 RESID 32 (D): CA 57.190 57.190 56.609 0.581 RESID 32 (D): CB 40.580 40.580 40.881 -0.301 RESID 32 (D): H 8.010 8.010 7.737 0.273 RESID 33 (K): N 115.130 115.130 117.694 -2.564 RESID 33 (K): HA 4.337 4.337 4.317 0.020 RESID 33 (K): C 177.870 177.870 177.598 0.272 RESID 33 (K): CA 58.050 58.050 57.668 0.382 RESID 33 (K): CB 34.170 34.170 33.342 0.828 RESID 33 (K): H 7.430 7.430 7.697 -0.267 RESID 34 (E): N 113.870 113.870 114.624 -0.754 RESID 34 (E): HA 4.625 4.625 4.530 0.095 RESID 34 (E): C 177.840 177.840 176.947 0.893 RESID 34 (E): CA 55.170 55.170 56.037 -0.867 RESID 34 (E): CB 32.660 32.660 32.227 0.433 RESID 34 (E): H 8.740 8.740 8.191 0.549 RESID 35 (G): N 108.650 108.650 108.937 -0.287 RESID 35 (G): C 173.960 173.960 174.733 -0.773 RESID 35 (G): CA 46.080 46.080 45.930 0.150 RESID 35 (G): H 8.530 8.530 7.852 0.678 RESID 36 (I): N 119.880 119.880 118.666 1.214 RESID 36 (I): HA 4.445 4.445 4.462 -0.017 RESID 36 (I): C 173.590 173.590 174.375 -0.785 RESID 36 (I): CA 57.750 57.750 57.806 -0.056 RESID 36 (I): CB 40.580 40.580 38.042 2.538 RESID 36 (I): H 6.150 6.150 7.630 -1.480 RESID 37 (P): HA 4.634 4.634 4.815 -0.181 RESID 37 (P): C 176.940 176.940 176.483 0.457 RESID 37 (P): CA 61.660 61.660 61.243 0.417 RESID 37 (P): CB 31.850 31.850 31.469 0.381 RESID 38 (P): HA 4.117 4.117 4.165 -0.048 RESID 38 (P): C 178.320 178.320 178.762 -0.442 RESID 38 (P): CA 66.260 66.260 65.944 0.316 RESID 38 (P): CB 32.890 32.890 31.844 1.046 RESID 39 (D): N 113.380 113.380 115.982 -2.602 RESID 39 (D): HA 4.430 4.430 4.330 0.100 RESID 39 (D): C 177.090 177.090 177.814 -0.724 RESID 39 (D): CA 55.640 55.640 57.106 -1.466 RESID 39 (D): CB 39.540 39.540 40.532 -0.992 RESID 39 (D): H 8.550 8.550 8.608 -0.058 RESID 40 (Q): N 116.780 116.780 115.496 1.284 RESID 40 (Q): HA 4.464 4.464 4.458 0.006 RESID 40 (Q): C 175.380 175.380 175.620 -0.240 RESID 40 (Q): CA 55.640 55.640 55.096 0.544 RESID 40 (Q): CB 30.140 30.140 29.333 0.807 RESID 40 (Q): H 7.820 7.820 7.877 -0.057 RESID 41 (Q): N 117.720 117.720 119.892 -2.172 RESID 41 (Q): HA 4.244 4.244 4.452 -0.208 RESID 41 (Q): C 176.300 176.300 175.234 1.066 RESID 41 (Q): CA 56.470 56.470 56.402 0.068 RESID 41 (Q): CB 31.650 31.650 29.908 1.742 RESID 41 (Q): H 7.480 7.480 7.412 0.068 RESID 42 (R): N 122.680 122.680 122.906 -0.226 RESID 42 (R): HA 4.500 4.500 4.723 -0.223 RESID 42 (R): C 174.050 174.050 174.182 -0.132 RESID 42 (R): CA 55.050 55.050 53.848 1.202 RESID 42 (R): CB 31.750 31.750 33.627 -1.877 RESID 42 (R): H 8.530 8.530 8.255 0.275 RESID 43 (L): N 124.040 124.040 126.406 -2.366 RESID 43 (L): C 175.290 175.290 176.161 -0.871 RESID 43 (L): CA 52.980 52.980 53.901 -0.922 RESID 43 (L): CB 45.790 45.790 43.208 2.582 RESID 43 (L): H 8.820 8.820 8.764 0.056 RESID 44 (I): N 121.920 121.920 123.431 -1.511 RESID 44 (I): HA 4.992 4.992 4.985 0.007 RESID 44 (I): C 176.060 176.060 175.024 1.036 RESID 44 (I): CA 58.980 58.980 58.774 0.206 RESID 44 (I): CB 41.420 41.420 39.115 2.305 RESID 44 (I): H 9.030 9.030 8.392 0.638 RESID 45 (F): N 125.390 125.390 127.652 -2.262 RESID 45 (F): HA 5.045 5.045 4.842 0.203 RESID 45 (F): C 174.470 174.470 173.923 0.547 RESID 45 (F): CA 57.020 57.020 57.551 -0.531 RESID 45 (F): CB 43.760 43.760 42.661 1.099 RESID 45 (F): H 8.830 8.830 8.914 -0.084 RESID 46 (A): N 132.200 132.200 129.654 2.546 RESID 46 (A): HA 3.690 3.690 3.633 0.057 RESID 46 (A): C 177.290 177.290 177.602 -0.312 RESID 46 (A): CA 52.540 52.540 52.624 -0.084 RESID 46 (A): CB 16.570 16.570 16.102 0.468 RESID 46 (A): H 8.810 8.810 8.979 -0.169 RESID 47 (G): N 102.340 102.340 104.010 -1.670 RESID 47 (G): C 173.810 173.810 173.813 -0.003 RESID 47 (G): CA 45.350 45.350 44.754 0.596 RESID 47 (G): H 8.130 8.130 8.477 -0.347 RESID 48 (K): N 121.570 121.570 120.883 0.687 RESID 48 (K): HA 4.622 4.622 4.589 0.033 RESID 48 (K): C 174.700 174.700 174.642 0.058 RESID 48 (K): CA 54.550 54.550 54.756 -0.206 RESID 48 (K): CB 34.530 34.530 35.171 -0.641 RESID 48 (K): H 7.980 7.980 7.670 0.310 RESID 49 (Q): N 122.410 122.410 125.987 -3.577 RESID 49 (Q): HA 4.560 4.560 4.527 0.033 RESID 49 (Q): C 175.670 175.670 175.637 0.033 RESID 49 (Q): CA 55.740 55.740 56.285 -0.545 RESID 49 (Q): CB 29.000 29.000 29.207 -0.207 RESID 49 (Q): H 8.600 8.600 8.619 -0.019 RESID 50 (L): N 125.520 125.520 128.626 -3.106 RESID 50 (L): HA 4.090 4.090 4.109 -0.019 RESID 50 (L): C 176.660 176.660 176.597 0.063 RESID 50 (L): CA 54.240 54.240 53.997 0.243 RESID 50 (L): CB 41.570 41.570 41.222 0.348 RESID 50 (L): H 8.530 8.530 8.037 0.493 RESID 51 (E): N 122.940 122.940 124.603 -1.663 RESID 51 (E): HA 4.488 4.488 4.413 0.075 RESID 51 (E): C 175.870 175.870 176.952 -1.082 RESID 51 (E): CA 55.960 55.960 55.747 0.213 RESID 51 (E): CB 31.570 31.570 30.616 0.954 RESID 51 (E): H 8.400 8.400 8.261 0.139 RESID 52 (D): N 120.030 120.030 124.306 -4.276 RESID 52 (D): HA 4.359 4.359 4.462 -0.103 RESID 52 (D): C 177.330 177.330 177.408 -0.078 RESID 52 (D): CA 56.960 56.960 56.803 0.157 RESID 52 (D): CB 40.850 40.850 40.892 -0.042 RESID 52 (D): H 8.160 8.160 8.742 -0.582 RESID 53 (G): N 106.660 106.660 104.095 2.565 RESID 53 (G): C 174.870 174.870 174.372 0.498 RESID 53 (G): CA 45.170 45.170 44.719 0.451 RESID 53 (G): H 9.390 9.390 8.397 0.993 RESID 54 (R): N 119.050 119.050 120.193 -1.143 RESID 54 (R): HA 4.695 4.695 4.654 0.041 RESID 54 (R): C 175.350 175.350 175.380 -0.030 RESID 54 (R): CA 54.390 54.390 54.373 0.017 RESID 54 (R): CB 32.650 32.650 32.865 -0.215 RESID 54 (R): H 7.460 7.460 7.710 -0.250 RESID 55 (T): N 108.400 108.400 112.557 -4.157 RESID 55 (T): HA 5.240 5.240 4.845 0.395 RESID 55 (T): C 176.560 176.560 176.608 -0.048 RESID 55 (T): CA 59.690 59.690 60.036 -0.346 RESID 55 (T): CB 72.260 72.260 70.514 1.746 RESID 55 (T): H 8.730 8.730 8.353 0.377 RESID 56 (L): N 117.920 117.920 121.032 -3.112 RESID 56 (L): HA 4.060 4.060 4.097 -0.037 RESID 56 (L): C 180.810 180.810 178.675 2.135 RESID 56 (L): CA 58.710 58.710 58.270 0.440 RESID 56 (L): CB 40.370 40.370 40.920 -0.551 RESID 56 (L): H 8.140 8.140 8.236 -0.096 RESID 57 (S): N 113.330 113.330 113.848 -0.518 RESID 57 (S): HA 4.370 4.370 4.180 0.190 RESID 57 (S): C 178.310 178.310 176.501 1.809 RESID 57 (S): CA 61.080 61.080 61.353 -0.273 RESID 57 (S): CB 62.530 62.530 62.463 0.067 RESID 57 (S): H 8.470 8.470 7.964 0.506 RESID 58 (D): N 124.190 124.190 122.200 1.990 RESID 58 (D): HA 4.296 4.296 4.360 -0.064 RESID 58 (D): C 177.400 177.400 176.144 1.256 RESID 58 (D): CA 57.180 57.180 56.218 0.962 RESID 58 (D): CB 40.100 40.100 40.398 -0.298 RESID 58 (D): H 7.930 7.930 7.706 0.224 RESID 59 (Y): N 115.510 115.510 116.271 -0.761 RESID 59 (Y): HA 4.670 4.670 4.825 -0.155 RESID 59 (Y): C 174.700 174.700 174.632 0.068 RESID 59 (Y): CA 58.250 58.250 55.909 2.341 RESID 59 (Y): CB 40.070 40.070 37.889 2.181 RESID 59 (Y): H 7.250 7.250 7.297 -0.047 RESID 60 (N): N 115.900 115.900 118.620 -2.720 RESID 60 (N): HA 4.355 4.355 4.352 0.003 RESID 60 (N): C 174.340 174.340 174.596 -0.256 RESID 60 (N): CA 54.120 54.120 54.419 -0.299 RESID 60 (N): CB 37.410 37.410 37.953 -0.543 RESID 60 (N): H 8.150 8.150 7.915 0.235 RESID 61 (I): N 118.600 118.600 119.587 -0.987 RESID 61 (I): HA 3.393 3.393 3.865 -0.472 RESID 61 (I): C 174.610 174.610 174.989 -0.379 RESID 61 (I): CA 62.420 62.420 61.815 0.605 RESID 61 (I): CB 36.740 36.740 37.019 -0.279 RESID 61 (I): H 7.250 7.250 7.776 -0.526 RESID 62 (Q): N 124.740 124.740 126.941 -2.201 RESID 62 (Q): HA 4.506 4.506 4.571 -0.065 RESID 62 (Q): C 175.970 175.970 174.721 1.249 RESID 62 (Q): CA 53.660 53.660 53.987 -0.327 RESID 62 (Q): CB 31.650 31.650 33.065 -1.415 RESID 62 (Q): H 7.610 7.610 8.040 -0.430 RESID 63 (K): N 120.300 120.300 121.371 -1.071 RESID 63 (K): HA 4.001 4.001 3.894 0.107 RESID 63 (K): C 175.810 175.810 177.313 -1.503 RESID 63 (K): CA 57.790 57.790 58.694 -0.904 RESID 63 (K): CB 32.650 32.650 32.408 0.242 RESID 63 (K): H 8.490 8.490 8.569 -0.078 RESID 64 (E): N 113.950 113.950 120.940 -6.990 RESID 64 (E): HA 3.465 3.465 3.845 -0.380 RESID 64 (E): C 175.250 175.250 175.726 -0.476 RESID 64 (E): CA 57.890 57.890 58.171 -0.281 RESID 64 (E): CB 25.900 25.900 27.787 -1.887 RESID 64 (E): H 9.280 9.280 8.581 0.699 RESID 65 (S): N 114.730 114.730 115.084 -0.354 RESID 65 (S): HA 4.640 4.640 4.565 0.075 RESID 65 (S): C 172.160 172.160 173.772 -1.612 RESID 65 (S): CA 60.890 60.890 59.351 1.539 RESID 65 (S): CB 64.910 64.910 64.189 0.721 RESID 65 (S): H 7.670 7.670 7.816 -0.146 RESID 66 (T): N 117.110 117.110 120.984 -3.874 RESID 66 (T): HA 5.270 5.270 4.971 0.299 RESID 66 (T): C 173.950 173.950 173.694 0.256 RESID 66 (T): CA 62.340 62.340 61.886 0.454 RESID 66 (T): CB 70.080 70.080 70.174 -0.093 RESID 66 (T): H 8.730 8.730 8.369 0.361 RESID 67 (L): N 127.110 127.110 127.847 -0.737 RESID 67 (L): HA 5.060 5.060 4.994 0.066 RESID 67 (L): C 175.770 175.770 175.442 0.328 RESID 67 (L): CA 53.900 53.900 53.860 0.040 RESID 67 (L): CB 44.260 44.260 43.872 0.388 RESID 67 (L): H 9.410 9.410 8.735 0.675 RESID 68 (H): N 118.380 118.380 119.388 -1.008 RESID 68 (H): HA 5.240 5.240 5.740 -0.500 RESID 68 (H): C 173.150 173.150 173.542 -0.392 RESID 68 (H): CA 55.000 55.000 53.532 1.468 RESID 68 (H): CB 30.530 30.530 34.276 -3.746 RESID 68 (H): H 9.230 9.230 8.910 0.320 RESID 69 (L): N 124.460 124.460 122.892 1.568 RESID 69 (L): HA 5.190 5.190 4.868 0.322 RESID 69 (L): C 175.270 175.270 174.015 1.255 RESID 69 (L): CA 53.890 53.890 53.966 -0.076 RESID 69 (L): CB 44.380 44.380 45.464 -1.084 RESID 69 (L): H 8.340 8.340 7.305 1.035 RESID 70 (V): N 126.940 126.940 126.465 0.475 RESID 70 (V): HA 4.350 4.350 4.238 0.112 RESID 70 (V): C 174.000 174.000 175.009 -1.009 RESID 70 (V): CA 60.800 60.800 60.880 -0.080 RESID 70 (V): CB 34.910 34.910 32.962 1.948 RESID 70 (V): H 9.200 9.200 8.938 0.262 RESID 71 (L): N 123.130 123.130 129.150 -6.020 RESID 71 (L): HA 5.060 5.060 4.187 0.873 RESID 71 (L): C 177.830 177.830 177.653 0.177 RESID 71 (L): CA 53.940 53.940 55.066 -1.126 RESID 71 (L): CB 42.850 42.850 41.612 1.238 RESID 71 (L): H 8.120 8.120 8.838 -0.718 RESID 72 (R): N 123.490 123.490 128.133 -4.643 RESID 72 (R): HA 4.301 4.301 4.492 -0.191 RESID 72 (R): C 175.350 175.350 175.142 0.208 RESID 72 (R): CA 55.610 55.610 55.391 0.219 RESID 72 (R): CB 31.350 31.350 28.913 2.437 RESID 72 (R): H 8.580 8.580 8.474 0.106 N HA C CA CB H RESID 3 (I): -3.895 0.006 -1.173 0.131 1.496 0.485 RESID 4 (F): -2.874 0.514 0.294 -0.297 -0.454 0.963 RESID 5 (V): -0.183 -0.321 -0.250 -0.296 0.994 0.432 RESID 6 (K): 0.361 -0.018 0.650 0.134 0.234 0.179 RESID 7 (T): 2.761 0.519 0.568 -0.155 0.343 0.006 RESID 8 (L): 0.435 -0.114 0.854 0.399 -0.112 0.480 RESID 9 (T): -4.477 0.108 -0.158 -0.764 -0.337 0.128 RESID 10 (G): -1.011 ----- -0.030 0.608 ----- -0.558 RESID 11 (K): -0.165 -0.137 -0.126 0.423 0.169 -0.430 RESID 12 (T): 2.131 0.341 0.026 0.711 -0.052 0.401 RESID 13 (I): 7.015 -0.283 1.419 0.548 -0.645 0.695 RESID 14 (T): 1.373 0.122 0.307 0.051 -0.320 0.393 RESID 15 (L): -1.286 0.091 -0.148 -1.006 0.487 0.362 RESID 16 (E): -2.253 0.423 0.926 -0.390 0.263 -0.600 RESID 17 (V): -3.940 -0.343 -0.804 -0.457 1.207 1.008 RESID 18 (E): -0.585 0.264 0.734 -0.165 0.410 0.225 RESID 19 (P): ----- -0.309 -2.224 0.248 -0.075 ----- RESID 20 (S): -7.702 0.057 0.114 -1.815 0.669 -0.994 RESID 21 (D): -1.524 0.072 0.772 0.235 -0.239 0.233 RESID 22 (T): -3.170 0.257 0.769 -0.700 0.120 -0.226 RESID 23 (I): -1.557 -0.126 1.403 -0.143 -1.832 0.139 RESID 24 (E): 0.019 0.061 0.245 -0.262 -1.156 1.670 RESID 25 (N): 2.722 0.004 0.562 0.309 0.199 0.356 RESID 26 (V): 0.843 -0.189 -0.047 0.811 -0.708 -0.319 RESID 27 (K): -0.772 0.383 1.684 -0.222 1.344 0.348 RESID 28 (A): 2.851 0.104 1.361 0.308 -0.761 -0.272 RESID 29 (K): 0.667 0.101 1.261 0.461 0.914 0.568 RESID 30 (I): 0.343 -0.119 0.710 0.722 -0.265 0.401 RESID 31 (Q): 3.962 -0.296 0.277 0.925 -0.643 0.331 RESID 32 (D): -1.056 -0.104 -0.782 0.581 -0.301 0.273 RESID 33 (K): -2.564 0.020 0.272 0.382 0.828 -0.267 RESID 34 (E): -0.754 0.095 0.893 -0.867 0.433 0.549 RESID 35 (G): -0.287 ----- -0.773 0.150 ----- 0.678 RESID 36 (I): 1.214 -0.017 -0.785 -0.056 2.538 -1.480 RESID 37 (P): ----- -0.181 0.457 0.417 0.381 ----- RESID 38 (P): ----- -0.048 -0.442 0.316 1.046 ----- RESID 39 (D): -2.602 0.100 -0.724 -1.466 -0.992 -0.058 RESID 40 (Q): 1.284 0.006 -0.240 0.544 0.807 -0.057 RESID 41 (Q): -2.172 -0.208 1.066 0.068 1.742 0.068 RESID 42 (R): -0.226 -0.223 -0.132 1.202 -1.877 0.275 RESID 43 (L): -2.366 ----- -0.871 -0.922 2.582 0.056 RESID 44 (I): -1.511 0.007 1.036 0.206 2.305 0.638 RESID 45 (F): -2.262 0.203 0.547 -0.531 1.099 -0.084 RESID 46 (A): 2.546 0.057 -0.312 -0.084 0.468 -0.169 RESID 47 (G): -1.670 ----- -0.003 0.596 ----- -0.347 RESID 48 (K): 0.687 0.033 0.058 -0.206 -0.641 0.310 RESID 49 (Q): -3.577 0.033 0.033 -0.545 -0.207 -0.019 RESID 50 (L): -3.106 -0.019 0.063 0.243 0.348 0.493 RESID 51 (E): -1.663 0.075 -1.082 0.213 0.954 0.139 RESID 52 (D): -4.276 -0.103 -0.078 0.157 -0.042 -0.582 RESID 53 (G): 2.565 ----- 0.498 0.451 ----- 0.993 RESID 54 (R): -1.143 0.041 -0.030 0.017 -0.215 -0.250 RESID 55 (T): -4.157 0.395 -0.048 -0.346 1.746 0.377 RESID 56 (L): -3.112 -0.037 2.135 0.440 -0.551 -0.096 RESID 57 (S): -0.518 0.190 1.809 -0.273 0.067 0.506 RESID 58 (D): 1.990 -0.064 1.256 0.962 -0.298 0.224 RESID 59 (Y): -0.761 -0.155 0.068 2.341 2.181 -0.047 RESID 60 (N): -2.720 0.003 -0.256 -0.299 -0.543 0.235 RESID 61 (I): -0.987 -0.472 -0.379 0.605 -0.279 -0.526 RESID 62 (Q): -2.201 -0.065 1.249 -0.327 -1.415 -0.430 RESID 63 (K): -1.071 0.107 -1.503 -0.904 0.242 -0.078 RESID 64 (E): -6.990 -0.380 -0.476 -0.281 -1.887 0.699 RESID 65 (S): -0.354 0.075 -1.612 1.539 0.721 -0.146 RESID 66 (T): -3.874 0.299 0.256 0.454 -0.093 0.361 RESID 67 (L): -0.737 0.066 0.328 0.040 0.388 0.675 RESID 68 (H): -1.008 -0.500 -0.392 1.468 -3.746 0.320 RESID 69 (L): 1.568 0.322 1.255 -0.076 -1.084 1.035 RESID 70 (V): 0.475 0.112 -1.009 -0.080 1.948 0.262 RESID 71 (L): -6.020 0.873 0.177 -1.126 1.238 -0.718 RESID 72 (R): -4.643 -0.191 0.208 0.219 2.437 0.106 DATA CS_STAT_INFO N RMS: 2.733 ppm Count: 68 Average Difference: 0.989 +/- 2.566 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 74 Average Difference: -0.050 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.851 ppm Count: 71 Average Difference: -0.180 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 0.676 ppm Count: 71 Average Difference: -0.071 +/- 0.677 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 67 Average Difference: -0.223 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 68 Average Difference: -0.156 +/- 0.506 ppm ############################################################################ For conformer 144: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 118.890 4.330 RESID 2 (Q): HA 5.249 5.249 5.249 -0.000 RESID 2 (Q): C 175.920 175.920 174.805 1.115 RESID 2 (Q): CA 55.080 55.080 55.032 0.048 RESID 2 (Q): CB 30.760 30.760 30.709 0.051 RESID 2 (Q): H 8.900 8.900 8.203 0.697 RESID 3 (I): N 115.340 115.340 117.201 -1.861 RESID 3 (I): HA 4.213 4.213 4.498 -0.285 RESID 3 (I): C 172.450 172.450 173.370 -0.920 RESID 3 (I): CA 59.570 59.570 59.515 0.055 RESID 3 (I): CB 42.210 42.210 41.666 0.544 RESID 3 (I): H 8.320 8.320 7.754 0.566 RESID 4 (F): N 118.110 118.110 121.503 -3.393 RESID 4 (F): HA 5.630 5.630 5.469 0.161 RESID 4 (F): C 175.320 175.320 175.328 -0.008 RESID 4 (F): CA 55.210 55.210 55.576 -0.366 RESID 4 (F): CB 41.480 41.480 42.202 -0.722 RESID 4 (F): H 8.610 8.610 8.387 0.223 RESID 5 (V): N 121.000 121.000 119.371 1.629 RESID 5 (V): HA 4.725 4.725 4.904 -0.179 RESID 5 (V): C 174.870 174.870 174.270 0.600 RESID 5 (V): CA 60.620 60.620 61.121 -0.501 RESID 5 (V): CB 34.230 34.230 35.082 -0.852 RESID 5 (V): H 9.300 9.300 8.570 0.730 RESID 6 (K): N 127.520 127.520 128.035 -0.515 RESID 6 (K): HA 5.367 5.367 5.388 -0.021 RESID 6 (K): C 177.140 177.140 176.353 0.787 RESID 6 (K): CA 54.520 54.520 54.384 0.136 RESID 6 (K): CB 35.050 35.050 35.971 -0.921 RESID 6 (K): H 8.820 8.820 8.386 0.434 RESID 7 (T): N 115.400 115.400 116.740 -1.340 RESID 7 (T): HA 4.970 4.970 4.589 0.381 RESID 7 (T): C 176.910 176.910 175.851 1.059 RESID 7 (T): CA 60.470 60.470 60.761 -0.291 RESID 7 (T): CB 70.630 70.630 70.621 0.009 RESID 7 (T): H 8.730 8.730 8.635 0.095 RESID 8 (L): N 121.330 121.330 119.766 1.564 RESID 8 (L): HA 4.310 4.310 4.333 -0.023 RESID 8 (L): C 178.800 178.800 178.591 0.209 RESID 8 (L): CA 57.580 57.580 57.251 0.329 RESID 8 (L): CB 41.970 41.970 41.948 0.022 RESID 8 (L): H 9.100 9.100 8.875 0.225 RESID 9 (T): N 105.590 105.590 109.223 -3.633 RESID 9 (T): HA 4.428 4.428 4.301 0.127 RESID 9 (T): C 175.520 175.520 174.925 0.595 RESID 9 (T): CA 61.400 61.400 61.863 -0.463 RESID 9 (T): CB 69.140 69.140 68.827 0.313 RESID 9 (T): H 7.630 7.630 8.054 -0.424 RESID 10 (G): N 108.890 108.890 111.418 -2.528 RESID 10 (G): C 174.070 174.070 174.091 -0.021 RESID 10 (G): CA 45.460 45.460 45.367 0.093 RESID 10 (G): H 7.810 7.810 7.648 0.162 RESID 11 (K): N 121.600 121.600 120.302 1.298 RESID 11 (K): HA 4.361 4.361 4.282 0.079 RESID 11 (K): C 175.940 175.940 175.605 0.335 RESID 11 (K): CA 56.280 56.280 56.615 -0.335 RESID 11 (K): CB 33.200 33.200 33.647 -0.447 RESID 11 (K): H 7.280 7.280 7.513 -0.233 RESID 12 (T): N 120.440 120.440 119.567 0.873 RESID 12 (T): HA 5.046 5.046 5.376 -0.330 RESID 12 (T): C 174.320 174.320 174.698 -0.378 RESID 12 (T): CA 62.390 62.390 60.905 1.485 RESID 12 (T): CB 69.910 69.910 70.248 -0.338 RESID 12 (T): H 8.650 8.650 8.258 0.392 RESID 13 (I): N 127.110 127.110 124.941 2.169 RESID 13 (I): HA 4.544 4.544 4.649 -0.105 RESID 13 (I): C 175.220 175.220 175.013 0.207 RESID 13 (I): CA 59.980 59.980 60.033 -0.053 RESID 13 (I): CB 40.950 40.950 39.091 1.859 RESID 13 (I): H 9.450 9.450 9.011 0.439 RESID 14 (T): N 121.520 121.520 119.993 1.527 RESID 14 (T): HA 4.964 4.964 4.979 -0.015 RESID 14 (T): C 173.790 173.790 174.173 -0.383 RESID 14 (T): CA 61.940 61.940 61.868 0.072 RESID 14 (T): CB 69.650 69.650 69.750 -0.100 RESID 14 (T): H 8.710 8.710 8.275 0.435 RESID 15 (L): N 124.800 124.800 126.246 -1.446 RESID 15 (L): HA 4.780 4.780 4.666 0.114 RESID 15 (L): C 174.670 174.670 175.885 -1.215 RESID 15 (L): CA 52.830 52.830 53.787 -0.957 RESID 15 (L): CB 47.070 47.070 43.644 3.426 RESID 15 (L): H 8.710 8.710 7.978 0.732 RESID 16 (E): N 122.160 122.160 122.421 -0.261 RESID 16 (E): HA 4.917 4.917 4.885 0.032 RESID 16 (E): C 175.860 175.860 176.539 -0.679 RESID 16 (E): CA 54.820 54.820 55.904 -1.084 RESID 16 (E): CB 29.450 29.450 29.042 0.408 RESID 16 (E): H 8.140 8.140 8.699 -0.559 RESID 17 (V): N 117.210 117.210 119.848 -2.638 RESID 17 (V): HA 4.714 4.714 4.653 0.061 RESID 17 (V): C 174.160 174.160 175.257 -1.097 RESID 17 (V): CA 58.430 58.430 59.130 -0.701 RESID 17 (V): CB 36.400 36.400 34.460 1.940 RESID 17 (V): H 8.900 8.900 7.508 1.392 RESID 18 (E): N 118.990 118.990 119.505 -0.515 RESID 18 (E): HA 5.079 5.079 4.807 0.272 RESID 18 (E): C 176.160 176.160 175.324 0.836 RESID 18 (E): CA 52.720 52.720 52.821 -0.101 RESID 18 (E): CB 30.310 30.310 32.492 -2.182 RESID 18 (E): H 8.640 8.640 8.220 0.420 RESID 19 (P): HA 4.141 4.141 4.498 -0.357 RESID 19 (P): C 175.310 175.310 176.910 -1.600 RESID 19 (P): CA 65.470 65.470 64.658 0.812 RESID 19 (P): CB 31.950 31.950 32.331 -0.381 RESID 20 (S): N 103.400 103.400 109.736 -6.336 RESID 20 (S): HA 4.370 4.370 4.396 -0.026 RESID 20 (S): C 174.660 174.660 174.461 0.199 RESID 20 (S): CA 57.400 57.400 57.669 -0.269 RESID 20 (S): CB 63.370 63.370 63.126 0.244 RESID 20 (S): H 7.040 7.040 7.806 -0.766 RESID 21 (D): N 123.480 123.480 125.257 -1.777 RESID 21 (D): HA 4.695 4.695 4.672 0.023 RESID 21 (D): C 176.360 176.360 175.816 0.544 RESID 21 (D): CA 55.700 55.700 55.033 0.667 RESID 21 (D): CB 40.800 40.800 41.553 -0.753 RESID 21 (D): H 8.030 8.030 7.715 0.315 RESID 22 (T): N 108.800 108.800 113.864 -5.064 RESID 22 (T): HA 4.920 4.920 4.838 0.082 RESID 22 (T): C 176.750 176.750 175.877 0.873 RESID 22 (T): CA 59.690 59.690 60.921 -1.231 RESID 22 (T): CB 71.200 71.200 70.426 0.774 RESID 22 (T): H 7.900 7.900 8.343 -0.443 RESID 23 (I): N 121.190 121.190 124.467 -3.277 RESID 23 (I): HA 3.657 3.657 3.779 -0.122 RESID 23 (I): C 179.040 179.040 177.622 1.418 RESID 23 (I): CA 62.260 62.260 62.241 0.019 RESID 23 (I): CB 34.350 34.350 36.172 -1.822 RESID 23 (I): H 8.560 8.560 9.283 -0.723 RESID 24 (E): N 120.830 120.830 120.737 0.093 RESID 24 (E): HA 3.917 3.917 3.976 -0.059 RESID 24 (E): C 178.640 178.640 178.973 -0.333 RESID 24 (E): CA 60.220 60.220 59.711 0.509 RESID 24 (E): CB 28.280 28.280 28.464 -0.184 RESID 24 (E): H 9.760 9.760 7.976 1.784 RESID 25 (N): N 120.570 120.570 118.981 1.589 RESID 25 (N): HA 4.525 4.525 4.541 -0.016 RESID 25 (N): C 178.380 178.380 177.711 0.669 RESID 25 (N): CA 56.060 56.060 55.477 0.583 RESID 25 (N): CB 38.450 38.450 38.019 0.431 RESID 25 (N): H 7.920 7.920 8.195 -0.275 RESID 26 (V): N 121.710 121.710 120.030 1.680 RESID 26 (V): HA 3.397 3.397 3.710 -0.313 RESID 26 (V): C 177.950 177.950 177.595 0.355 RESID 26 (V): CA 67.660 67.660 65.740 1.919 RESID 26 (V): CB 30.840 30.840 31.762 -0.922 RESID 26 (V): H 8.070 8.070 8.200 -0.130 RESID 27 (K): N 118.860 118.860 120.550 -1.690 RESID 27 (K): HA 4.580 4.580 4.293 0.287 RESID 27 (K): C 180.550 180.550 178.689 1.861 RESID 27 (K): CA 59.250 59.250 59.507 -0.257 RESID 27 (K): CB 33.730 33.730 32.342 1.389 RESID 27 (K): H 8.560 8.560 8.472 0.088 RESID 28 (A): N 123.440 123.440 122.770 0.670 RESID 28 (A): HA 4.160 4.160 3.934 0.226 RESID 28 (A): C 180.300 180.300 179.091 1.209 RESID 28 (A): CA 55.370 55.370 55.456 -0.086 RESID 28 (A): CB 17.710 17.710 18.198 -0.488 RESID 28 (A): H 8.060 8.060 8.018 0.042 RESID 29 (K): N 119.940 119.940 119.546 0.394 RESID 29 (K): HA 4.207 4.207 3.960 0.247 RESID 29 (K): C 180.320 180.320 179.134 1.186 RESID 29 (K): CA 59.650 59.650 59.584 0.066 RESID 29 (K): CB 33.290 33.290 32.175 1.115 RESID 29 (K): H 7.850 7.850 7.464 0.386 RESID 30 (I): N 121.080 121.080 119.597 1.483 RESID 30 (I): HA 3.507 3.507 3.588 -0.081 RESID 30 (I): C 178.310 178.310 177.886 0.424 RESID 30 (I): CA 66.150 66.150 64.858 1.292 RESID 30 (I): CB 36.800 36.800 37.164 -0.364 RESID 30 (I): H 8.280 8.280 7.741 0.539 RESID 31 (Q): N 123.490 123.490 120.001 3.489 RESID 31 (Q): HA 3.829 3.829 3.888 -0.059 RESID 31 (Q): C 178.890 178.890 178.536 0.354 RESID 31 (Q): CA 60.000 60.000 59.394 0.606 RESID 31 (Q): CB 27.720 27.720 28.448 -0.728 RESID 31 (Q): H 8.580 8.580 7.867 0.713 RESID 32 (D): N 119.360 119.360 120.831 -1.471 RESID 32 (D): HA 4.354 4.354 4.368 -0.014 RESID 32 (D): C 177.250 177.250 178.385 -1.135 RESID 32 (D): CA 57.190 57.190 56.909 0.281 RESID 32 (D): CB 40.580 40.580 40.560 0.020 RESID 32 (D): H 8.010 8.010 8.462 -0.452 RESID 33 (K): N 115.130 115.130 118.090 -2.960 RESID 33 (K): HA 4.337 4.337 4.237 0.100 RESID 33 (K): C 177.870 177.870 178.078 -0.208 RESID 33 (K): CA 58.050 58.050 58.178 -0.128 RESID 33 (K): CB 34.170 34.170 33.001 1.169 RESID 33 (K): H 7.430 7.430 8.095 -0.665 RESID 34 (E): N 113.870 113.870 113.908 -0.038 RESID 34 (E): HA 4.625 4.625 4.477 0.148 RESID 34 (E): C 177.840 177.840 177.297 0.543 RESID 34 (E): CA 55.170 55.170 55.738 -0.568 RESID 34 (E): CB 32.660 32.660 31.631 1.029 RESID 34 (E): H 8.740 8.740 8.021 0.719 RESID 35 (G): N 108.650 108.650 109.327 -0.677 RESID 35 (G): C 173.960 173.960 174.261 -0.301 RESID 35 (G): CA 46.080 46.080 45.641 0.439 RESID 35 (G): H 8.530 8.530 8.295 0.235 RESID 36 (I): N 119.880 119.880 121.718 -1.838 RESID 36 (I): HA 4.445 4.445 4.350 0.095 RESID 36 (I): C 173.590 173.590 173.890 -0.300 RESID 36 (I): CA 57.750 57.750 57.666 0.084 RESID 36 (I): CB 40.580 40.580 38.726 1.854 RESID 36 (I): H 6.150 6.150 7.438 -1.288 RESID 37 (P): HA 4.634 4.634 4.737 -0.103 RESID 37 (P): C 176.940 176.940 176.144 0.796 RESID 37 (P): CA 61.660 61.660 61.305 0.355 RESID 37 (P): CB 31.850 31.850 31.377 0.473 RESID 38 (P): HA 4.117 4.117 4.124 -0.007 RESID 38 (P): C 178.320 178.320 178.517 -0.197 RESID 38 (P): CA 66.260 66.260 65.766 0.494 RESID 38 (P): CB 32.890 32.890 31.779 1.111 RESID 39 (D): N 113.380 113.380 114.569 -1.189 RESID 39 (D): HA 4.430 4.430 4.414 0.016 RESID 39 (D): C 177.090 177.090 176.752 0.338 RESID 39 (D): CA 55.640 55.640 55.641 -0.001 RESID 39 (D): CB 39.540 39.540 40.369 -0.829 RESID 39 (D): H 8.550 8.550 8.509 0.041 RESID 40 (Q): N 116.780 116.780 115.803 0.977 RESID 40 (Q): HA 4.464 4.464 4.253 0.211 RESID 40 (Q): C 175.380 175.380 175.879 -0.499 RESID 40 (Q): CA 55.640 55.640 56.311 -0.671 RESID 40 (Q): CB 30.140 30.140 29.470 0.670 RESID 40 (Q): H 7.820 7.820 8.021 -0.201 RESID 41 (Q): N 117.720 117.720 119.113 -1.393 RESID 41 (Q): HA 4.244 4.244 4.429 -0.185 RESID 41 (Q): C 176.300 176.300 175.239 1.061 RESID 41 (Q): CA 56.470 56.470 55.888 0.582 RESID 41 (Q): CB 31.650 31.650 29.967 1.683 RESID 41 (Q): H 7.480 7.480 7.308 0.172 RESID 42 (R): N 122.680 122.680 124.203 -1.523 RESID 42 (R): HA 4.500 4.500 4.630 -0.130 RESID 42 (R): C 174.050 174.050 174.363 -0.313 RESID 42 (R): CA 55.050 55.050 54.819 0.231 RESID 42 (R): CB 31.750 31.750 32.049 -0.299 RESID 42 (R): H 8.530 8.530 7.981 0.549 RESID 43 (L): N 124.040 124.040 127.847 -3.807 RESID 43 (L): C 175.290 175.290 176.281 -0.991 RESID 43 (L): CA 52.980 52.980 54.164 -1.185 RESID 43 (L): CB 45.790 45.790 43.249 2.541 RESID 43 (L): H 8.820 8.820 8.751 0.069 RESID 44 (I): N 121.920 121.920 121.803 0.117 RESID 44 (I): HA 4.992 4.992 4.985 0.007 RESID 44 (I): C 176.060 176.060 174.667 1.393 RESID 44 (I): CA 58.980 58.980 60.204 -1.224 RESID 44 (I): CB 41.420 41.420 41.125 0.295 RESID 44 (I): H 9.030 9.030 8.674 0.356 RESID 45 (F): N 125.390 125.390 126.864 -1.474 RESID 45 (F): HA 5.045 5.045 5.066 -0.021 RESID 45 (F): C 174.470 174.470 174.736 -0.266 RESID 45 (F): CA 57.020 57.020 56.058 0.962 RESID 45 (F): CB 43.760 43.760 43.476 0.284 RESID 45 (F): H 8.830 8.830 8.904 -0.074 RESID 46 (A): N 132.200 132.200 126.644 5.556 RESID 46 (A): HA 3.690 3.690 3.539 0.151 RESID 46 (A): C 177.290 177.290 177.553 -0.263 RESID 46 (A): CA 52.540 52.540 52.692 -0.152 RESID 46 (A): CB 16.570 16.570 16.258 0.312 RESID 46 (A): H 8.810 8.810 8.589 0.221 RESID 47 (G): N 102.340 102.340 103.098 -0.758 RESID 47 (G): C 173.810 173.810 174.033 -0.223 RESID 47 (G): CA 45.350 45.350 44.881 0.469 RESID 47 (G): H 8.130 8.130 8.382 -0.252 RESID 48 (K): N 121.570 121.570 121.495 0.075 RESID 48 (K): HA 4.622 4.622 4.665 -0.043 RESID 48 (K): C 174.700 174.700 175.049 -0.349 RESID 48 (K): CA 54.550 54.550 54.670 -0.120 RESID 48 (K): CB 34.530 34.530 34.830 -0.300 RESID 48 (K): H 7.980 7.980 7.907 0.073 RESID 49 (Q): N 122.410 122.410 124.018 -1.608 RESID 49 (Q): HA 4.560 4.560 4.694 -0.134 RESID 49 (Q): C 175.670 175.670 175.713 -0.043 RESID 49 (Q): CA 55.740 55.740 55.312 0.428 RESID 49 (Q): CB 29.000 29.000 29.975 -0.975 RESID 49 (Q): H 8.600 8.600 8.621 -0.021 RESID 50 (L): N 125.520 125.520 125.958 -0.438 RESID 50 (L): HA 4.090 4.090 3.929 0.161 RESID 50 (L): C 176.660 176.660 176.280 0.380 RESID 50 (L): CA 54.240 54.240 54.426 -0.186 RESID 50 (L): CB 41.570 41.570 41.164 0.406 RESID 50 (L): H 8.530 8.530 8.315 0.215 RESID 51 (E): N 122.940 122.940 125.489 -2.549 RESID 51 (E): HA 4.488 4.488 4.383 0.105 RESID 51 (E): C 175.870 175.870 177.015 -1.145 RESID 51 (E): CA 55.960 55.960 56.383 -0.423 RESID 51 (E): CB 31.570 31.570 30.600 0.970 RESID 51 (E): H 8.400 8.400 8.087 0.313 RESID 52 (D): N 120.030 120.030 125.498 -5.468 RESID 52 (D): HA 4.359 4.359 4.467 -0.108 RESID 52 (D): C 177.330 177.330 178.060 -0.730 RESID 52 (D): CA 56.960 56.960 57.466 -0.506 RESID 52 (D): CB 40.850 40.850 40.828 0.022 RESID 52 (D): H 8.160 8.160 8.870 -0.710 RESID 53 (G): N 106.660 106.660 107.730 -1.070 RESID 53 (G): C 174.870 174.870 174.045 0.825 RESID 53 (G): CA 45.170 45.170 45.218 -0.048 RESID 53 (G): H 9.390 9.390 8.473 0.917 RESID 54 (R): N 119.050 119.050 119.735 -0.685 RESID 54 (R): HA 4.695 4.695 4.559 0.136 RESID 54 (R): C 175.350 175.350 175.154 0.196 RESID 54 (R): CA 54.390 54.390 53.934 0.456 RESID 54 (R): CB 32.650 32.650 32.931 -0.281 RESID 54 (R): H 7.460 7.460 7.288 0.172 RESID 55 (T): N 108.400 108.400 112.364 -3.964 RESID 55 (T): HA 5.240 5.240 4.796 0.444 RESID 55 (T): C 176.560 176.560 176.097 0.463 RESID 55 (T): CA 59.690 59.690 60.640 -0.950 RESID 55 (T): CB 72.260 72.260 70.342 1.918 RESID 55 (T): H 8.730 8.730 8.763 -0.033 RESID 56 (L): N 117.920 117.920 120.875 -2.955 RESID 56 (L): HA 4.060 4.060 4.151 -0.091 RESID 56 (L): C 180.810 180.810 178.923 1.887 RESID 56 (L): CA 58.710 58.710 58.393 0.317 RESID 56 (L): CB 40.370 40.370 41.498 -1.128 RESID 56 (L): H 8.140 8.140 8.355 -0.215 RESID 57 (S): N 113.330 113.330 113.780 -0.450 RESID 57 (S): HA 4.370 4.370 4.110 0.260 RESID 57 (S): C 178.310 178.310 176.695 1.615 RESID 57 (S): CA 61.080 61.080 61.494 -0.414 RESID 57 (S): CB 62.530 62.530 62.552 -0.022 RESID 57 (S): H 8.470 8.470 8.134 0.336 RESID 58 (D): N 124.190 124.190 122.650 1.540 RESID 58 (D): HA 4.296 4.296 4.287 0.009 RESID 58 (D): C 177.400 177.400 177.088 0.312 RESID 58 (D): CA 57.180 57.180 56.695 0.485 RESID 58 (D): CB 40.100 40.100 40.390 -0.290 RESID 58 (D): H 7.930 7.930 7.821 0.109 RESID 59 (Y): N 115.510 115.510 115.091 0.419 RESID 59 (Y): HA 4.670 4.670 4.705 -0.035 RESID 59 (Y): C 174.700 174.700 174.686 0.014 RESID 59 (Y): CA 58.250 58.250 56.455 1.795 RESID 59 (Y): CB 40.070 40.070 37.786 2.284 RESID 59 (Y): H 7.250 7.250 7.066 0.184 RESID 60 (N): N 115.900 115.900 116.272 -0.372 RESID 60 (N): HA 4.355 4.355 4.315 0.040 RESID 60 (N): C 174.340 174.340 174.279 0.061 RESID 60 (N): CA 54.120 54.120 53.980 0.140 RESID 60 (N): CB 37.410 37.410 37.069 0.341 RESID 60 (N): H 8.150 8.150 7.924 0.226 RESID 61 (I): N 118.600 118.600 119.939 -1.339 RESID 61 (I): HA 3.393 3.393 3.743 -0.350 RESID 61 (I): C 174.610 174.610 175.640 -1.030 RESID 61 (I): CA 62.420 62.420 61.496 0.924 RESID 61 (I): CB 36.740 36.740 36.280 0.460 RESID 61 (I): H 7.250 7.250 7.697 -0.447 RESID 62 (Q): N 124.740 124.740 125.980 -1.240 RESID 62 (Q): HA 4.506 4.506 4.333 0.173 RESID 62 (Q): C 175.970 175.970 175.860 0.110 RESID 62 (Q): CA 53.660 53.660 54.933 -1.273 RESID 62 (Q): CB 31.650 31.650 29.968 1.682 RESID 62 (Q): H 7.610 7.610 7.720 -0.110 RESID 63 (K): N 120.300 120.300 119.237 1.063 RESID 63 (K): HA 4.001 4.001 4.047 -0.046 RESID 63 (K): C 175.810 175.810 177.210 -1.400 RESID 63 (K): CA 57.790 57.790 57.397 0.393 RESID 63 (K): CB 32.650 32.650 32.228 0.422 RESID 63 (K): H 8.490 8.490 8.390 0.100 RESID 64 (E): N 113.950 113.950 117.986 -4.036 RESID 64 (E): HA 3.465 3.465 3.946 -0.481 RESID 64 (E): C 175.250 175.250 175.732 -0.482 RESID 64 (E): CA 57.890 57.890 57.658 0.232 RESID 64 (E): CB 25.900 25.900 27.840 -1.940 RESID 64 (E): H 9.280 9.280 8.795 0.485 RESID 65 (S): N 114.730 114.730 114.544 0.186 RESID 65 (S): HA 4.640 4.640 4.675 -0.035 RESID 65 (S): C 172.160 172.160 174.159 -1.999 RESID 65 (S): CA 60.890 60.890 59.082 1.808 RESID 65 (S): CB 64.910 64.910 64.444 0.466 RESID 65 (S): H 7.670 7.670 7.546 0.124 RESID 66 (T): N 117.110 117.110 117.916 -0.806 RESID 66 (T): HA 5.270 5.270 5.207 0.063 RESID 66 (T): C 173.950 173.950 173.975 -0.025 RESID 66 (T): CA 62.340 62.340 62.091 0.249 RESID 66 (T): CB 70.080 70.080 70.519 -0.439 RESID 66 (T): H 8.730 8.730 8.461 0.269 RESID 67 (L): N 127.110 127.110 126.584 0.526 RESID 67 (L): HA 5.060 5.060 5.132 -0.072 RESID 67 (L): C 175.770 175.770 175.711 0.059 RESID 67 (L): CA 53.900 53.900 53.219 0.681 RESID 67 (L): CB 44.260 44.260 43.658 0.602 RESID 67 (L): H 9.410 9.410 8.669 0.741 RESID 68 (H): N 118.380 118.380 120.276 -1.896 RESID 68 (H): HA 5.240 5.240 5.291 -0.051 RESID 68 (H): C 173.150 173.150 174.068 -0.918 RESID 68 (H): CA 55.000 55.000 54.422 0.578 RESID 68 (H): CB 30.530 30.530 32.814 -2.284 RESID 68 (H): H 9.230 9.230 8.897 0.333 RESID 69 (L): N 124.460 124.460 127.196 -2.736 RESID 69 (L): HA 5.190 5.190 5.004 0.186 RESID 69 (L): C 175.270 175.270 174.009 1.261 RESID 69 (L): CA 53.890 53.890 53.662 0.228 RESID 69 (L): CB 44.380 44.380 44.120 0.260 RESID 69 (L): H 8.340 8.340 7.581 0.759 RESID 70 (V): N 126.940 126.940 124.892 2.048 RESID 70 (V): HA 4.350 4.350 4.265 0.085 RESID 70 (V): C 174.000 174.000 174.624 -0.624 RESID 70 (V): CA 60.800 60.800 60.140 0.660 RESID 70 (V): CB 34.910 34.910 34.651 0.259 RESID 70 (V): H 9.200 9.200 8.138 1.062 RESID 71 (L): N 123.130 123.130 121.706 1.424 RESID 71 (L): HA 5.060 5.060 5.139 -0.079 RESID 71 (L): C 177.830 177.830 177.719 0.111 RESID 71 (L): CA 53.940 53.940 52.675 1.265 RESID 71 (L): CB 42.850 42.850 41.495 1.355 RESID 71 (L): H 8.120 8.120 8.327 -0.207 RESID 72 (R): N 123.490 123.490 125.117 -1.627 RESID 72 (R): HA 4.301 4.301 4.442 -0.141 RESID 72 (R): C 175.350 175.350 176.763 -1.413 RESID 72 (R): CA 55.610 55.610 56.760 -1.150 RESID 72 (R): CB 31.350 31.350 28.158 3.192 RESID 72 (R): H 8.580 8.580 8.771 -0.191 N HA C CA CB H RESID 3 (I): -1.861 -0.285 -0.920 0.055 0.544 0.566 RESID 4 (F): -3.393 0.161 -0.008 -0.366 -0.722 0.223 RESID 5 (V): 1.629 -0.179 0.600 -0.501 -0.852 0.730 RESID 6 (K): -0.515 -0.021 0.787 0.136 -0.921 0.434 RESID 7 (T): -1.340 0.381 1.059 -0.291 0.009 0.095 RESID 8 (L): 1.564 -0.023 0.209 0.329 0.022 0.225 RESID 9 (T): -3.633 0.127 0.595 -0.463 0.313 -0.424 RESID 10 (G): -2.528 ----- -0.021 0.093 ----- 0.162 RESID 11 (K): 1.298 0.079 0.335 -0.335 -0.447 -0.233 RESID 12 (T): 0.873 -0.330 -0.378 1.485 -0.338 0.392 RESID 13 (I): 2.169 -0.105 0.207 -0.053 1.859 0.439 RESID 14 (T): 1.527 -0.015 -0.383 0.072 -0.100 0.435 RESID 15 (L): -1.446 0.114 -1.215 -0.957 3.426 0.732 RESID 16 (E): -0.261 0.032 -0.679 -1.084 0.408 -0.559 RESID 17 (V): -2.638 0.061 -1.097 -0.701 1.940 1.392 RESID 18 (E): -0.515 0.272 0.836 -0.101 -2.182 0.420 RESID 19 (P): ----- -0.357 -1.600 0.812 -0.381 ----- RESID 20 (S): -6.336 -0.026 0.199 -0.269 0.244 -0.766 RESID 21 (D): -1.777 0.023 0.544 0.667 -0.753 0.315 RESID 22 (T): -5.064 0.082 0.873 -1.231 0.774 -0.443 RESID 23 (I): -3.277 -0.122 1.418 0.019 -1.822 -0.723 RESID 24 (E): 0.093 -0.059 -0.333 0.509 -0.184 1.784 RESID 25 (N): 1.589 -0.016 0.669 0.583 0.431 -0.275 RESID 26 (V): 1.680 -0.313 0.355 1.919 -0.922 -0.130 RESID 27 (K): -1.690 0.287 1.861 -0.257 1.389 0.088 RESID 28 (A): 0.670 0.226 1.209 -0.086 -0.488 0.042 RESID 29 (K): 0.394 0.247 1.186 0.066 1.115 0.386 RESID 30 (I): 1.483 -0.081 0.424 1.292 -0.364 0.539 RESID 31 (Q): 3.489 -0.059 0.354 0.606 -0.728 0.713 RESID 32 (D): -1.471 -0.014 -1.135 0.281 0.020 -0.452 RESID 33 (K): -2.960 0.100 -0.208 -0.128 1.169 -0.665 RESID 34 (E): -0.038 0.148 0.543 -0.568 1.029 0.719 RESID 35 (G): -0.677 ----- -0.301 0.439 ----- 0.235 RESID 36 (I): -1.838 0.095 -0.300 0.084 1.854 -1.288 RESID 37 (P): ----- -0.103 0.796 0.355 0.473 ----- RESID 38 (P): ----- -0.007 -0.197 0.494 1.111 ----- RESID 39 (D): -1.189 0.016 0.338 -0.001 -0.829 0.041 RESID 40 (Q): 0.977 0.211 -0.499 -0.671 0.670 -0.201 RESID 41 (Q): -1.393 -0.185 1.061 0.582 1.683 0.172 RESID 42 (R): -1.523 -0.130 -0.313 0.231 -0.299 0.549 RESID 43 (L): -3.807 ----- -0.991 -1.185 2.541 0.069 RESID 44 (I): 0.117 0.007 1.393 -1.224 0.295 0.356 RESID 45 (F): -1.474 -0.021 -0.266 0.962 0.284 -0.074 RESID 46 (A): 5.556 0.151 -0.263 -0.152 0.312 0.221 RESID 47 (G): -0.758 ----- -0.223 0.469 ----- -0.252 RESID 48 (K): 0.075 -0.043 -0.349 -0.120 -0.300 0.073 RESID 49 (Q): -1.608 -0.134 -0.043 0.428 -0.975 -0.021 RESID 50 (L): -0.438 0.161 0.380 -0.186 0.406 0.215 RESID 51 (E): -2.549 0.105 -1.145 -0.423 0.970 0.313 RESID 52 (D): -5.468 -0.108 -0.730 -0.506 0.022 -0.710 RESID 53 (G): -1.070 ----- 0.825 -0.048 ----- 0.917 RESID 54 (R): -0.685 0.136 0.196 0.456 -0.281 0.172 RESID 55 (T): -3.964 0.444 0.463 -0.950 1.918 -0.033 RESID 56 (L): -2.955 -0.091 1.887 0.317 -1.128 -0.215 RESID 57 (S): -0.450 0.260 1.615 -0.414 -0.022 0.336 RESID 58 (D): 1.540 0.009 0.312 0.485 -0.290 0.109 RESID 59 (Y): 0.419 -0.035 0.014 1.795 2.284 0.184 RESID 60 (N): -0.372 0.040 0.061 0.140 0.341 0.226 RESID 61 (I): -1.339 -0.350 -1.030 0.924 0.460 -0.447 RESID 62 (Q): -1.240 0.173 0.110 -1.273 1.682 -0.110 RESID 63 (K): 1.063 -0.046 -1.400 0.393 0.422 0.100 RESID 64 (E): -4.036 -0.481 -0.482 0.232 -1.940 0.485 RESID 65 (S): 0.186 -0.035 -1.999 1.808 0.466 0.124 RESID 66 (T): -0.806 0.063 -0.025 0.249 -0.439 0.269 RESID 67 (L): 0.526 -0.072 0.059 0.681 0.602 0.741 RESID 68 (H): -1.896 -0.051 -0.918 0.578 -2.284 0.333 RESID 69 (L): -2.736 0.186 1.261 0.228 0.260 0.759 RESID 70 (V): 2.048 0.085 -0.624 0.660 0.259 1.062 RESID 71 (L): 1.424 -0.079 0.111 1.265 1.355 -0.207 RESID 72 (R): -1.627 -0.141 -1.413 -1.150 3.192 -0.191 DATA CS_STAT_INFO N RMS: 2.306 ppm Count: 68 Average Difference: 0.734 +/- 2.202 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 74 Average Difference: -0.036 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.843 ppm Count: 71 Average Difference: -0.067 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 0.717 ppm Count: 71 Average Difference: -0.106 +/- 0.714 ppm DATA CS_STAT_INFO CB RMS: 1.174 ppm Count: 67 Average Difference: -0.278 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 68 Average Difference: -0.164 +/- 0.511 ppm ############################################################################ For conformer 145: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.264 2.956 RESID 2 (Q): HA 5.249 5.249 5.231 0.018 RESID 2 (Q): C 175.920 175.920 175.076 0.844 RESID 2 (Q): CA 55.080 55.080 54.180 0.900 RESID 2 (Q): CB 30.760 30.760 30.620 0.140 RESID 2 (Q): H 8.900 8.900 8.567 0.333 RESID 3 (I): N 115.340 115.340 117.818 -2.478 RESID 3 (I): HA 4.213 4.213 4.022 0.191 RESID 3 (I): C 172.450 172.450 173.750 -1.300 RESID 3 (I): CA 59.570 59.570 59.588 -0.018 RESID 3 (I): CB 42.210 42.210 40.025 2.185 RESID 3 (I): H 8.320 8.320 7.557 0.763 RESID 4 (F): N 118.110 118.110 120.274 -2.164 RESID 4 (F): HA 5.630 5.630 5.147 0.483 RESID 4 (F): C 175.320 175.320 175.548 -0.228 RESID 4 (F): CA 55.210 55.210 55.818 -0.608 RESID 4 (F): CB 41.480 41.480 41.299 0.181 RESID 4 (F): H 8.610 8.610 7.666 0.944 RESID 5 (V): N 121.000 121.000 120.298 0.702 RESID 5 (V): HA 4.725 4.725 4.586 0.139 RESID 5 (V): C 174.870 174.870 174.901 -0.031 RESID 5 (V): CA 60.620 60.620 61.706 -1.086 RESID 5 (V): CB 34.230 34.230 33.434 0.796 RESID 5 (V): H 9.300 9.300 9.028 0.272 RESID 6 (K): N 127.520 127.520 130.120 -2.600 RESID 6 (K): HA 5.367 5.367 5.227 0.140 RESID 6 (K): C 177.140 177.140 176.612 0.528 RESID 6 (K): CA 54.520 54.520 53.260 1.260 RESID 6 (K): CB 35.050 35.050 33.350 1.700 RESID 6 (K): H 8.820 8.820 9.231 -0.411 RESID 7 (T): N 115.400 115.400 119.862 -4.462 RESID 7 (T): HA 4.970 4.970 4.043 0.927 RESID 7 (T): C 176.910 176.910 175.992 0.918 RESID 7 (T): CA 60.470 60.470 61.805 -1.335 RESID 7 (T): CB 70.630 70.630 69.196 1.434 RESID 7 (T): H 8.730 8.730 8.705 0.025 RESID 8 (L): N 121.330 121.330 123.519 -2.189 RESID 8 (L): HA 4.310 4.310 4.077 0.233 RESID 8 (L): C 178.800 178.800 178.000 0.800 RESID 8 (L): CA 57.580 57.580 57.951 -0.371 RESID 8 (L): CB 41.970 41.970 42.199 -0.229 RESID 8 (L): H 9.100 9.100 7.838 1.262 RESID 9 (T): N 105.590 105.590 107.026 -1.436 RESID 9 (T): HA 4.428 4.428 4.243 0.185 RESID 9 (T): C 175.520 175.520 175.441 0.079 RESID 9 (T): CA 61.400 61.400 62.226 -0.826 RESID 9 (T): CB 69.140 69.140 68.540 0.600 RESID 9 (T): H 7.630 7.630 7.943 -0.313 RESID 10 (G): N 108.890 108.890 110.245 -1.355 RESID 10 (G): C 174.070 174.070 173.736 0.334 RESID 10 (G): CA 45.460 45.460 44.642 0.818 RESID 10 (G): H 7.810 7.810 7.752 0.058 RESID 11 (K): N 121.600 121.600 121.889 -0.289 RESID 11 (K): HA 4.361 4.361 4.600 -0.239 RESID 11 (K): C 175.940 175.940 175.962 -0.022 RESID 11 (K): CA 56.280 56.280 54.453 1.827 RESID 11 (K): CB 33.200 33.200 33.796 -0.596 RESID 11 (K): H 7.280 7.280 7.991 -0.711 RESID 12 (T): N 120.440 120.440 120.477 -0.037 RESID 12 (T): HA 5.046 5.046 4.361 0.685 RESID 12 (T): C 174.320 174.320 174.208 0.112 RESID 12 (T): CA 62.390 62.390 63.313 -0.923 RESID 12 (T): CB 69.910 69.910 69.274 0.636 RESID 12 (T): H 8.650 8.650 8.512 0.138 RESID 13 (I): N 127.110 127.110 129.077 -1.967 RESID 13 (I): HA 4.544 4.544 4.604 -0.060 RESID 13 (I): C 175.220 175.220 174.920 0.300 RESID 13 (I): CA 59.980 59.980 60.461 -0.481 RESID 13 (I): CB 40.950 40.950 40.585 0.365 RESID 13 (I): H 9.450 9.450 8.600 0.850 RESID 14 (T): N 121.520 121.520 124.071 -2.551 RESID 14 (T): HA 4.964 4.964 4.681 0.282 RESID 14 (T): C 173.790 173.790 174.137 -0.347 RESID 14 (T): CA 61.940 61.940 62.177 -0.237 RESID 14 (T): CB 69.650 69.650 69.535 0.115 RESID 14 (T): H 8.710 8.710 8.302 0.408 RESID 15 (L): N 124.800 124.800 127.718 -2.918 RESID 15 (L): HA 4.780 4.780 4.662 0.118 RESID 15 (L): C 174.670 174.670 175.650 -0.980 RESID 15 (L): CA 52.830 52.830 53.825 -0.995 RESID 15 (L): CB 47.070 47.070 43.455 3.615 RESID 15 (L): H 8.710 8.710 8.274 0.436 RESID 16 (E): N 122.160 122.160 123.636 -1.476 RESID 16 (E): HA 4.917 4.917 4.979 -0.062 RESID 16 (E): C 175.860 175.860 176.197 -0.337 RESID 16 (E): CA 54.820 54.820 55.638 -0.818 RESID 16 (E): CB 29.450 29.450 30.811 -1.361 RESID 16 (E): H 8.140 8.140 8.516 -0.376 RESID 17 (V): N 117.210 117.210 120.358 -3.148 RESID 17 (V): HA 4.714 4.714 4.776 -0.062 RESID 17 (V): C 174.160 174.160 174.556 -0.396 RESID 17 (V): CA 58.430 58.430 59.444 -1.014 RESID 17 (V): CB 36.400 36.400 34.532 1.867 RESID 17 (V): H 8.900 8.900 8.948 -0.048 RESID 18 (E): N 118.990 118.990 118.230 0.760 RESID 18 (E): HA 5.079 5.079 4.809 0.270 RESID 18 (E): C 176.160 176.160 175.144 1.016 RESID 18 (E): CA 52.720 52.720 53.297 -0.577 RESID 18 (E): CB 30.310 30.310 32.020 -1.710 RESID 18 (E): H 8.640 8.640 8.389 0.251 RESID 19 (P): HA 4.141 4.141 4.164 -0.023 RESID 19 (P): C 175.310 175.310 177.519 -2.209 RESID 19 (P): CA 65.470 65.470 65.906 -0.436 RESID 19 (P): CB 31.950 31.950 31.886 0.064 RESID 20 (S): N 103.400 103.400 110.017 -6.617 RESID 20 (S): HA 4.370 4.370 4.473 -0.103 RESID 20 (S): C 174.660 174.660 173.884 0.776 RESID 20 (S): CA 57.400 57.400 58.668 -1.268 RESID 20 (S): CB 63.370 63.370 62.726 0.644 RESID 20 (S): H 7.040 7.040 8.366 -1.326 RESID 21 (D): N 123.480 123.480 123.706 -0.226 RESID 21 (D): HA 4.695 4.695 4.628 0.067 RESID 21 (D): C 176.360 176.360 176.059 0.301 RESID 21 (D): CA 55.700 55.700 55.197 0.503 RESID 21 (D): CB 40.800 40.800 41.352 -0.552 RESID 21 (D): H 8.030 8.030 7.718 0.312 RESID 22 (T): N 108.800 108.800 113.251 -4.451 RESID 22 (T): HA 4.920 4.920 4.451 0.469 RESID 22 (T): C 176.750 176.750 175.706 1.044 RESID 22 (T): CA 59.690 59.690 62.353 -2.663 RESID 22 (T): CB 71.200 71.200 70.289 0.911 RESID 22 (T): H 7.900 7.900 8.372 -0.472 RESID 23 (I): N 121.190 121.190 122.691 -1.501 RESID 23 (I): HA 3.657 3.657 3.856 -0.199 RESID 23 (I): C 179.040 179.040 177.730 1.310 RESID 23 (I): CA 62.260 62.260 62.098 0.162 RESID 23 (I): CB 34.350 34.350 36.637 -2.287 RESID 23 (I): H 8.560 8.560 9.012 -0.452 RESID 24 (E): N 120.830 120.830 120.495 0.335 RESID 24 (E): HA 3.917 3.917 3.815 0.102 RESID 24 (E): C 178.640 178.640 178.692 -0.052 RESID 24 (E): CA 60.220 60.220 60.013 0.207 RESID 24 (E): CB 28.280 28.280 29.400 -1.120 RESID 24 (E): H 9.760 9.760 8.325 1.435 RESID 25 (N): N 120.570 120.570 117.824 2.746 RESID 25 (N): HA 4.525 4.525 4.503 0.022 RESID 25 (N): C 178.380 178.380 178.088 0.292 RESID 25 (N): CA 56.060 56.060 55.904 0.156 RESID 25 (N): CB 38.450 38.450 38.348 0.102 RESID 25 (N): H 7.920 7.920 7.639 0.281 RESID 26 (V): N 121.710 121.710 120.980 0.730 RESID 26 (V): HA 3.397 3.397 3.721 -0.324 RESID 26 (V): C 177.950 177.950 177.971 -0.021 RESID 26 (V): CA 67.660 67.660 65.848 1.812 RESID 26 (V): CB 30.840 30.840 31.630 -0.789 RESID 26 (V): H 8.070 8.070 7.592 0.478 RESID 27 (K): N 118.860 118.860 120.184 -1.324 RESID 27 (K): HA 4.580 4.580 4.128 0.452 RESID 27 (K): C 180.550 180.550 178.982 1.568 RESID 27 (K): CA 59.250 59.250 59.903 -0.653 RESID 27 (K): CB 33.730 33.730 32.253 1.477 RESID 27 (K): H 8.560 8.560 8.253 0.307 RESID 28 (A): N 123.440 123.440 121.410 2.030 RESID 28 (A): HA 4.160 4.160 3.931 0.229 RESID 28 (A): C 180.300 180.300 179.339 0.961 RESID 28 (A): CA 55.370 55.370 55.765 -0.395 RESID 28 (A): CB 17.710 17.710 18.354 -0.644 RESID 28 (A): H 8.060 8.060 8.115 -0.055 RESID 29 (K): N 119.940 119.940 118.586 1.354 RESID 29 (K): HA 4.207 4.207 4.019 0.188 RESID 29 (K): C 180.320 180.320 179.048 1.272 RESID 29 (K): CA 59.650 59.650 59.312 0.338 RESID 29 (K): CB 33.290 33.290 32.116 1.174 RESID 29 (K): H 7.850 7.850 7.437 0.413 RESID 30 (I): N 121.080 121.080 120.441 0.639 RESID 30 (I): HA 3.507 3.507 3.616 -0.109 RESID 30 (I): C 178.310 178.310 177.526 0.784 RESID 30 (I): CA 66.150 66.150 64.837 1.313 RESID 30 (I): CB 36.800 36.800 37.384 -0.584 RESID 30 (I): H 8.280 8.280 7.876 0.404 RESID 31 (Q): N 123.490 123.490 119.968 3.522 RESID 31 (Q): HA 3.829 3.829 3.866 -0.037 RESID 31 (Q): C 178.890 178.890 178.631 0.259 RESID 31 (Q): CA 60.000 60.000 59.208 0.792 RESID 31 (Q): CB 27.720 27.720 28.355 -0.635 RESID 31 (Q): H 8.580 8.580 8.545 0.035 RESID 32 (D): N 119.360 119.360 119.436 -0.076 RESID 32 (D): HA 4.354 4.354 4.353 0.001 RESID 32 (D): C 177.250 177.250 177.900 -0.650 RESID 32 (D): CA 57.190 57.190 56.979 0.211 RESID 32 (D): CB 40.580 40.580 40.820 -0.240 RESID 32 (D): H 8.010 8.010 8.121 -0.111 RESID 33 (K): N 115.130 115.130 118.458 -3.328 RESID 33 (K): HA 4.337 4.337 4.247 0.090 RESID 33 (K): C 177.870 177.870 178.644 -0.774 RESID 33 (K): CA 58.050 58.050 57.895 0.155 RESID 33 (K): CB 34.170 34.170 32.895 1.275 RESID 33 (K): H 7.430 7.430 7.658 -0.228 RESID 34 (E): N 113.870 113.870 115.145 -1.275 RESID 34 (E): HA 4.625 4.625 4.498 0.127 RESID 34 (E): C 177.840 177.840 177.389 0.451 RESID 34 (E): CA 55.170 55.170 56.050 -0.880 RESID 34 (E): CB 32.660 32.660 30.564 2.096 RESID 34 (E): H 8.740 8.740 8.159 0.581 RESID 35 (G): N 108.650 108.650 109.424 -0.774 RESID 35 (G): C 173.960 173.960 174.543 -0.583 RESID 35 (G): CA 46.080 46.080 45.938 0.142 RESID 35 (G): H 8.530 8.530 7.757 0.773 RESID 36 (I): N 119.880 119.880 120.303 -0.423 RESID 36 (I): HA 4.445 4.445 4.259 0.186 RESID 36 (I): C 173.590 173.590 174.340 -0.750 RESID 36 (I): CA 57.750 57.750 57.412 0.338 RESID 36 (I): CB 40.580 40.580 36.945 3.635 RESID 36 (I): H 6.150 6.150 7.867 -1.717 RESID 37 (P): HA 4.634 4.634 4.719 -0.085 RESID 37 (P): C 176.940 176.940 175.874 1.066 RESID 37 (P): CA 61.660 61.660 61.677 -0.017 RESID 37 (P): CB 31.850 31.850 31.414 0.436 RESID 38 (P): HA 4.117 4.117 4.234 -0.117 RESID 38 (P): C 178.320 178.320 178.172 0.148 RESID 38 (P): CA 66.260 66.260 65.642 0.618 RESID 38 (P): CB 32.890 32.890 31.807 1.083 RESID 39 (D): N 113.380 113.380 116.572 -3.192 RESID 39 (D): HA 4.430 4.430 4.296 0.134 RESID 39 (D): C 177.090 177.090 177.178 -0.088 RESID 39 (D): CA 55.640 55.640 56.823 -1.183 RESID 39 (D): CB 39.540 39.540 40.101 -0.561 RESID 39 (D): H 8.550 8.550 8.769 -0.219 RESID 40 (Q): N 116.780 116.780 118.099 -1.319 RESID 40 (Q): HA 4.464 4.464 4.203 0.261 RESID 40 (Q): C 175.380 175.380 175.969 -0.589 RESID 40 (Q): CA 55.640 55.640 57.292 -1.652 RESID 40 (Q): CB 30.140 30.140 29.781 0.359 RESID 40 (Q): H 7.820 7.820 7.421 0.399 RESID 41 (Q): N 117.720 117.720 119.952 -2.232 RESID 41 (Q): HA 4.244 4.244 4.412 -0.168 RESID 41 (Q): C 176.300 176.300 174.575 1.725 RESID 41 (Q): CA 56.470 56.470 55.609 0.861 RESID 41 (Q): CB 31.650 31.650 29.732 1.918 RESID 41 (Q): H 7.480 7.480 7.452 0.028 RESID 42 (R): N 122.680 122.680 126.970 -4.290 RESID 42 (R): HA 4.500 4.500 4.539 -0.039 RESID 42 (R): C 174.050 174.050 174.486 -0.436 RESID 42 (R): CA 55.050 55.050 54.790 0.260 RESID 42 (R): CB 31.750 31.750 30.635 1.115 RESID 42 (R): H 8.530 8.530 8.256 0.274 RESID 43 (L): N 124.040 124.040 127.733 -3.693 RESID 43 (L): C 175.290 175.290 175.784 -0.494 RESID 43 (L): CA 52.980 52.980 54.786 -1.806 RESID 43 (L): CB 45.790 45.790 43.167 2.623 RESID 43 (L): H 8.820 8.820 8.511 0.309 RESID 44 (I): N 121.920 121.920 123.612 -1.692 RESID 44 (I): HA 4.992 4.992 4.930 0.062 RESID 44 (I): C 176.060 176.060 174.869 1.191 RESID 44 (I): CA 58.980 58.980 58.172 0.808 RESID 44 (I): CB 41.420 41.420 39.771 1.649 RESID 44 (I): H 9.030 9.030 9.066 -0.036 RESID 45 (F): N 125.390 125.390 127.716 -2.326 RESID 45 (F): HA 5.045 5.045 4.898 0.147 RESID 45 (F): C 174.470 174.470 173.995 0.475 RESID 45 (F): CA 57.020 57.020 56.658 0.362 RESID 45 (F): CB 43.760 43.760 42.673 1.087 RESID 45 (F): H 8.830 8.830 8.199 0.631 RESID 46 (A): N 132.200 132.200 129.938 2.262 RESID 46 (A): HA 3.690 3.690 3.687 0.003 RESID 46 (A): C 177.290 177.290 177.114 0.176 RESID 46 (A): CA 52.540 52.540 52.694 -0.154 RESID 46 (A): CB 16.570 16.570 16.494 0.076 RESID 46 (A): H 8.810 8.810 8.594 0.216 RESID 47 (G): N 102.340 102.340 104.762 -2.422 RESID 47 (G): C 173.810 173.810 174.302 -0.492 RESID 47 (G): CA 45.350 45.350 45.212 0.138 RESID 47 (G): H 8.130 8.130 8.396 -0.266 RESID 48 (K): N 121.570 121.570 121.671 -0.101 RESID 48 (K): HA 4.622 4.622 4.562 0.060 RESID 48 (K): C 174.700 174.700 175.658 -0.958 RESID 48 (K): CA 54.550 54.550 55.015 -0.465 RESID 48 (K): CB 34.530 34.530 33.977 0.553 RESID 48 (K): H 7.980 7.980 7.922 0.058 RESID 49 (Q): N 122.410 122.410 123.292 -0.882 RESID 49 (Q): HA 4.560 4.560 4.283 0.277 RESID 49 (Q): C 175.670 175.670 175.578 0.092 RESID 49 (Q): CA 55.740 55.740 55.853 -0.113 RESID 49 (Q): CB 29.000 29.000 29.604 -0.604 RESID 49 (Q): H 8.600 8.600 8.618 -0.018 RESID 50 (L): N 125.520 125.520 125.647 -0.127 RESID 50 (L): HA 4.090 4.090 3.899 0.191 RESID 50 (L): C 176.660 176.660 175.293 1.367 RESID 50 (L): CA 54.240 54.240 53.895 0.345 RESID 50 (L): CB 41.570 41.570 41.818 -0.248 RESID 50 (L): H 8.530 8.530 8.492 0.038 RESID 51 (E): N 122.940 122.940 124.231 -1.291 RESID 51 (E): HA 4.488 4.488 4.584 -0.096 RESID 51 (E): C 175.870 175.870 176.001 -0.131 RESID 51 (E): CA 55.960 55.960 54.681 1.279 RESID 51 (E): CB 31.570 31.570 33.274 -1.704 RESID 51 (E): H 8.400 8.400 8.851 -0.451 RESID 52 (D): N 120.030 120.030 123.980 -3.950 RESID 52 (D): HA 4.359 4.359 4.661 -0.302 RESID 52 (D): C 177.330 177.330 177.851 -0.521 RESID 52 (D): CA 56.960 56.960 56.546 0.414 RESID 52 (D): CB 40.850 40.850 40.952 -0.102 RESID 52 (D): H 8.160 8.160 8.851 -0.691 RESID 53 (G): N 106.660 106.660 107.005 -0.345 RESID 53 (G): C 174.870 174.870 174.380 0.490 RESID 53 (G): CA 45.170 45.170 45.101 0.069 RESID 53 (G): H 9.390 9.390 8.522 0.868 RESID 54 (R): N 119.050 119.050 120.058 -1.008 RESID 54 (R): HA 4.695 4.695 4.640 0.055 RESID 54 (R): C 175.350 175.350 174.928 0.422 RESID 54 (R): CA 54.390 54.390 54.276 0.114 RESID 54 (R): CB 32.650 32.650 33.310 -0.660 RESID 54 (R): H 7.460 7.460 7.671 -0.211 RESID 55 (T): N 108.400 108.400 111.846 -3.446 RESID 55 (T): HA 5.240 5.240 4.920 0.320 RESID 55 (T): C 176.560 176.560 176.258 0.302 RESID 55 (T): CA 59.690 59.690 60.249 -0.559 RESID 55 (T): CB 72.260 72.260 70.974 1.286 RESID 55 (T): H 8.730 8.730 8.747 -0.017 RESID 56 (L): N 117.920 117.920 121.921 -4.001 RESID 56 (L): HA 4.060 4.060 3.956 0.104 RESID 56 (L): C 180.810 180.810 178.839 1.971 RESID 56 (L): CA 58.710 58.710 58.750 -0.040 RESID 56 (L): CB 40.370 40.370 41.178 -0.808 RESID 56 (L): H 8.140 8.140 8.660 -0.520 RESID 57 (S): N 113.330 113.330 115.060 -1.730 RESID 57 (S): HA 4.370 4.370 4.085 0.285 RESID 57 (S): C 178.310 178.310 176.892 1.418 RESID 57 (S): CA 61.080 61.080 61.828 -0.748 RESID 57 (S): CB 62.530 62.530 62.515 0.015 RESID 57 (S): H 8.470 8.470 7.951 0.519 RESID 58 (D): N 124.190 124.190 121.954 2.236 RESID 58 (D): HA 4.296 4.296 4.258 0.038 RESID 58 (D): C 177.400 177.400 177.277 0.123 RESID 58 (D): CA 57.180 57.180 56.787 0.393 RESID 58 (D): CB 40.100 40.100 40.227 -0.127 RESID 58 (D): H 7.930 7.930 7.808 0.122 RESID 59 (Y): N 115.510 115.510 114.992 0.518 RESID 59 (Y): HA 4.670 4.670 4.595 0.075 RESID 59 (Y): C 174.700 174.700 175.294 -0.594 RESID 59 (Y): CA 58.250 58.250 57.071 1.179 RESID 59 (Y): CB 40.070 40.070 38.233 1.837 RESID 59 (Y): H 7.250 7.250 7.251 -0.001 RESID 60 (N): N 115.900 115.900 117.756 -1.856 RESID 60 (N): HA 4.355 4.355 4.353 0.002 RESID 60 (N): C 174.340 174.340 174.156 0.184 RESID 60 (N): CA 54.120 54.120 53.907 0.213 RESID 60 (N): CB 37.410 37.410 37.599 -0.189 RESID 60 (N): H 8.150 8.150 7.691 0.459 RESID 61 (I): N 118.600 118.600 119.846 -1.246 RESID 61 (I): HA 3.393 3.393 3.752 -0.359 RESID 61 (I): C 174.610 174.610 174.716 -0.106 RESID 61 (I): CA 62.420 62.420 61.168 1.252 RESID 61 (I): CB 36.740 36.740 38.526 -1.786 RESID 61 (I): H 7.250 7.250 7.700 -0.451 RESID 62 (Q): N 124.740 124.740 124.095 0.645 RESID 62 (Q): HA 4.506 4.506 4.657 -0.151 RESID 62 (Q): C 175.970 175.970 175.453 0.517 RESID 62 (Q): CA 53.660 53.660 53.368 0.292 RESID 62 (Q): CB 31.650 31.650 31.270 0.380 RESID 62 (Q): H 7.610 7.610 8.073 -0.463 RESID 63 (K): N 120.300 120.300 122.636 -2.336 RESID 63 (K): HA 4.001 4.001 3.806 0.195 RESID 63 (K): C 175.810 175.810 176.767 -0.957 RESID 63 (K): CA 57.790 57.790 58.747 -0.957 RESID 63 (K): CB 32.650 32.650 32.024 0.626 RESID 63 (K): H 8.490 8.490 8.618 -0.128 RESID 64 (E): N 113.950 113.950 121.084 -7.134 RESID 64 (E): HA 3.465 3.465 3.741 -0.276 RESID 64 (E): C 175.250 175.250 175.872 -0.622 RESID 64 (E): CA 57.890 57.890 57.961 -0.071 RESID 64 (E): CB 25.900 25.900 28.380 -2.480 RESID 64 (E): H 9.280 9.280 8.282 0.998 RESID 65 (S): N 114.730 114.730 116.099 -1.369 RESID 65 (S): HA 4.640 4.640 4.396 0.244 RESID 65 (S): C 172.160 172.160 174.446 -2.286 RESID 65 (S): CA 60.890 60.890 59.700 1.190 RESID 65 (S): CB 64.910 64.910 63.521 1.389 RESID 65 (S): H 7.670 7.670 7.367 0.302 RESID 66 (T): N 117.110 117.110 122.726 -5.616 RESID 66 (T): HA 5.270 5.270 4.610 0.660 RESID 66 (T): C 173.950 173.950 174.727 -0.777 RESID 66 (T): CA 62.340 62.340 63.684 -1.344 RESID 66 (T): CB 70.080 70.080 69.426 0.654 RESID 66 (T): H 8.730 8.730 8.480 0.250 RESID 67 (L): N 127.110 127.110 127.290 -0.180 RESID 67 (L): HA 5.060 5.060 5.002 0.058 RESID 67 (L): C 175.770 175.770 175.643 0.127 RESID 67 (L): CA 53.900 53.900 53.679 0.221 RESID 67 (L): CB 44.260 44.260 44.416 -0.156 RESID 67 (L): H 9.410 9.410 8.957 0.453 RESID 68 (H): N 118.380 118.380 119.086 -0.706 RESID 68 (H): HA 5.240 5.240 5.648 -0.408 RESID 68 (H): C 173.150 173.150 173.385 -0.235 RESID 68 (H): CA 55.000 55.000 53.832 1.168 RESID 68 (H): CB 30.530 30.530 34.324 -3.794 RESID 68 (H): H 9.230 9.230 9.058 0.172 RESID 69 (L): N 124.460 124.460 123.665 0.795 RESID 69 (L): HA 5.190 5.190 4.930 0.260 RESID 69 (L): C 175.270 175.270 174.179 1.091 RESID 69 (L): CA 53.890 53.890 54.312 -0.422 RESID 69 (L): CB 44.380 44.380 45.295 -0.915 RESID 69 (L): H 8.340 8.340 7.390 0.950 RESID 70 (V): N 126.940 126.940 123.963 2.977 RESID 70 (V): HA 4.350 4.350 4.655 -0.305 RESID 70 (V): C 174.000 174.000 173.603 0.397 RESID 70 (V): CA 60.800 60.800 59.790 1.010 RESID 70 (V): CB 34.910 34.910 35.547 -0.637 RESID 70 (V): H 9.200 9.200 8.343 0.857 RESID 71 (L): N 123.130 123.130 124.158 -1.028 RESID 71 (L): HA 5.060 5.060 5.085 -0.025 RESID 71 (L): C 177.830 177.830 176.558 1.272 RESID 71 (L): CA 53.940 53.940 53.103 0.837 RESID 71 (L): CB 42.850 42.850 43.201 -0.351 RESID 71 (L): H 8.120 8.120 8.217 -0.097 RESID 72 (R): N 123.490 123.490 123.718 -0.228 RESID 72 (R): HA 4.301 4.301 4.493 -0.192 RESID 72 (R): C 175.350 175.350 175.481 -0.131 RESID 72 (R): CA 55.610 55.610 56.028 -0.418 RESID 72 (R): CB 31.350 31.350 31.316 0.035 RESID 72 (R): H 8.580 8.580 8.491 0.089 N HA C CA CB H RESID 3 (I): -2.478 0.191 -1.300 -0.018 2.185 0.763 RESID 4 (F): -2.164 0.483 -0.228 -0.608 0.181 0.944 RESID 5 (V): 0.702 0.139 -0.031 -1.086 0.796 0.272 RESID 6 (K): -2.600 0.140 0.528 1.260 1.700 -0.411 RESID 7 (T): -4.462 0.927 0.918 -1.335 1.434 0.025 RESID 8 (L): -2.189 0.233 0.800 -0.371 -0.229 1.262 RESID 9 (T): -1.436 0.185 0.079 -0.826 0.600 -0.313 RESID 10 (G): -1.355 ----- 0.334 0.818 ----- 0.058 RESID 11 (K): -0.289 -0.239 -0.022 1.827 -0.596 -0.711 RESID 12 (T): -0.037 0.685 0.112 -0.923 0.636 0.138 RESID 13 (I): -1.967 -0.060 0.300 -0.481 0.365 0.850 RESID 14 (T): -2.551 0.282 -0.347 -0.237 0.115 0.408 RESID 15 (L): -2.918 0.118 -0.980 -0.995 3.615 0.436 RESID 16 (E): -1.476 -0.062 -0.337 -0.818 -1.361 -0.376 RESID 17 (V): -3.148 -0.062 -0.396 -1.014 1.867 -0.048 RESID 18 (E): 0.760 0.270 1.016 -0.577 -1.710 0.251 RESID 19 (P): ----- -0.023 -2.209 -0.436 0.064 ----- RESID 20 (S): -6.617 -0.103 0.776 -1.268 0.644 -1.326 RESID 21 (D): -0.226 0.067 0.301 0.503 -0.552 0.312 RESID 22 (T): -4.451 0.469 1.044 -2.663 0.911 -0.472 RESID 23 (I): -1.501 -0.199 1.310 0.162 -2.287 -0.452 RESID 24 (E): 0.335 0.102 -0.052 0.207 -1.120 1.435 RESID 25 (N): 2.746 0.022 0.292 0.156 0.102 0.281 RESID 26 (V): 0.730 -0.324 -0.021 1.812 -0.789 0.478 RESID 27 (K): -1.324 0.452 1.568 -0.653 1.477 0.307 RESID 28 (A): 2.030 0.229 0.961 -0.395 -0.644 -0.055 RESID 29 (K): 1.354 0.188 1.272 0.338 1.174 0.413 RESID 30 (I): 0.639 -0.109 0.784 1.313 -0.584 0.404 RESID 31 (Q): 3.522 -0.037 0.259 0.792 -0.635 0.035 RESID 32 (D): -0.076 0.001 -0.650 0.211 -0.240 -0.111 RESID 33 (K): -3.328 0.090 -0.774 0.155 1.275 -0.228 RESID 34 (E): -1.275 0.127 0.451 -0.880 2.096 0.581 RESID 35 (G): -0.774 ----- -0.583 0.142 ----- 0.773 RESID 36 (I): -0.423 0.186 -0.750 0.338 3.635 -1.717 RESID 37 (P): ----- -0.085 1.066 -0.017 0.436 ----- RESID 38 (P): ----- -0.117 0.148 0.618 1.083 ----- RESID 39 (D): -3.192 0.134 -0.088 -1.183 -0.561 -0.219 RESID 40 (Q): -1.319 0.261 -0.589 -1.652 0.359 0.399 RESID 41 (Q): -2.232 -0.168 1.725 0.861 1.918 0.028 RESID 42 (R): -4.290 -0.039 -0.436 0.260 1.115 0.274 RESID 43 (L): -3.693 ----- -0.494 -1.806 2.623 0.309 RESID 44 (I): -1.692 0.062 1.191 0.808 1.649 -0.036 RESID 45 (F): -2.326 0.147 0.475 0.362 1.087 0.631 RESID 46 (A): 2.262 0.003 0.176 -0.154 0.076 0.216 RESID 47 (G): -2.422 ----- -0.492 0.138 ----- -0.266 RESID 48 (K): -0.101 0.060 -0.958 -0.465 0.553 0.058 RESID 49 (Q): -0.882 0.277 0.092 -0.113 -0.604 -0.018 RESID 50 (L): -0.127 0.191 1.367 0.345 -0.248 0.038 RESID 51 (E): -1.291 -0.096 -0.131 1.279 -1.704 -0.451 RESID 52 (D): -3.950 -0.302 -0.521 0.414 -0.102 -0.691 RESID 53 (G): -0.345 ----- 0.490 0.069 ----- 0.868 RESID 54 (R): -1.008 0.055 0.422 0.114 -0.660 -0.211 RESID 55 (T): -3.446 0.320 0.302 -0.559 1.286 -0.017 RESID 56 (L): -4.001 0.104 1.971 -0.040 -0.808 -0.520 RESID 57 (S): -1.730 0.285 1.418 -0.748 0.015 0.519 RESID 58 (D): 2.236 0.038 0.123 0.393 -0.127 0.122 RESID 59 (Y): 0.518 0.075 -0.594 1.179 1.837 -0.001 RESID 60 (N): -1.856 0.002 0.184 0.213 -0.189 0.459 RESID 61 (I): -1.246 -0.359 -0.106 1.252 -1.786 -0.451 RESID 62 (Q): 0.645 -0.151 0.517 0.292 0.380 -0.463 RESID 63 (K): -2.336 0.195 -0.957 -0.957 0.626 -0.128 RESID 64 (E): -7.134 -0.276 -0.622 -0.071 -2.480 0.998 RESID 65 (S): -1.369 0.244 -2.286 1.190 1.389 0.302 RESID 66 (T): -5.616 0.660 -0.777 -1.344 0.654 0.250 RESID 67 (L): -0.180 0.058 0.127 0.221 -0.156 0.453 RESID 68 (H): -0.706 -0.408 -0.235 1.168 -3.794 0.172 RESID 69 (L): 0.795 0.260 1.091 -0.422 -0.915 0.950 RESID 70 (V): 2.977 -0.305 0.397 1.010 -0.637 0.857 RESID 71 (L): -1.028 -0.025 1.272 0.837 -0.351 -0.097 RESID 72 (R): -0.228 -0.192 -0.131 -0.418 0.035 0.089 DATA CS_STAT_INFO N RMS: 2.500 ppm Count: 68 Average Difference: 1.229 +/- 2.193 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 74 Average Difference: -0.099 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.842 ppm Count: 71 Average Difference: -0.147 +/- 0.835 ppm DATA CS_STAT_INFO CA RMS: 0.877 ppm Count: 71 Average Difference: 0.022 +/- 0.883 ppm DATA CS_STAT_INFO CB RMS: 1.344 ppm Count: 67 Average Difference: -0.243 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 68 Average Difference: -0.132 +/- 0.544 ppm ############################################################################ For conformer 146: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.871 2.349 RESID 2 (Q): HA 5.249 5.249 5.190 0.059 RESID 2 (Q): C 175.920 175.920 175.644 0.276 RESID 2 (Q): CA 55.080 55.080 53.880 1.200 RESID 2 (Q): CB 30.760 30.760 29.693 1.067 RESID 2 (Q): H 8.900 8.900 8.458 0.442 RESID 3 (I): N 115.340 115.340 115.715 -0.375 RESID 3 (I): HA 4.213 4.213 4.542 -0.329 RESID 3 (I): C 172.450 172.450 173.445 -0.995 RESID 3 (I): CA 59.570 59.570 59.938 -0.368 RESID 3 (I): CB 42.210 42.210 41.937 0.273 RESID 3 (I): H 8.320 8.320 7.581 0.739 RESID 4 (F): N 118.110 118.110 118.991 -0.881 RESID 4 (F): HA 5.630 5.630 5.762 -0.132 RESID 4 (F): C 175.320 175.320 175.382 -0.062 RESID 4 (F): CA 55.210 55.210 54.999 0.211 RESID 4 (F): CB 41.480 41.480 42.447 -0.967 RESID 4 (F): H 8.610 8.610 8.872 -0.262 RESID 5 (V): N 121.000 121.000 118.938 2.062 RESID 5 (V): HA 4.725 4.725 4.855 -0.130 RESID 5 (V): C 174.870 174.870 174.912 -0.042 RESID 5 (V): CA 60.620 60.620 61.289 -0.669 RESID 5 (V): CB 34.230 34.230 33.460 0.770 RESID 5 (V): H 9.300 9.300 8.423 0.877 RESID 6 (K): N 127.520 127.520 129.240 -1.720 RESID 6 (K): HA 5.367 5.367 4.929 0.438 RESID 6 (K): C 177.140 177.140 176.727 0.413 RESID 6 (K): CA 54.520 54.520 55.429 -0.909 RESID 6 (K): CB 35.050 35.050 34.708 0.342 RESID 6 (K): H 8.820 8.820 8.490 0.330 RESID 7 (T): N 115.400 115.400 117.761 -2.361 RESID 7 (T): HA 4.970 4.970 4.579 0.391 RESID 7 (T): C 176.910 176.910 175.687 1.223 RESID 7 (T): CA 60.470 60.470 61.089 -0.619 RESID 7 (T): CB 70.630 70.630 70.208 0.422 RESID 7 (T): H 8.730 8.730 8.492 0.238 RESID 8 (L): N 121.330 121.330 120.971 0.359 RESID 8 (L): HA 4.310 4.310 4.353 -0.043 RESID 8 (L): C 178.800 178.800 178.225 0.575 RESID 8 (L): CA 57.580 57.580 57.143 0.437 RESID 8 (L): CB 41.970 41.970 42.244 -0.274 RESID 8 (L): H 9.100 9.100 8.852 0.248 RESID 9 (T): N 105.590 105.590 107.769 -2.179 RESID 9 (T): HA 4.428 4.428 4.244 0.184 RESID 9 (T): C 175.520 175.520 175.597 -0.077 RESID 9 (T): CA 61.400 61.400 62.750 -1.350 RESID 9 (T): CB 69.140 69.140 68.938 0.202 RESID 9 (T): H 7.630 7.630 7.916 -0.286 RESID 10 (G): N 108.890 108.890 110.970 -2.080 RESID 10 (G): C 174.070 174.070 173.630 0.440 RESID 10 (G): CA 45.460 45.460 44.568 0.892 RESID 10 (G): H 7.810 7.810 7.821 -0.011 RESID 11 (K): N 121.600 121.600 122.311 -0.711 RESID 11 (K): HA 4.361 4.361 4.573 -0.212 RESID 11 (K): C 175.940 175.940 175.507 0.433 RESID 11 (K): CA 56.280 56.280 55.752 0.528 RESID 11 (K): CB 33.200 33.200 33.880 -0.680 RESID 11 (K): H 7.280 7.280 8.278 -0.998 RESID 12 (T): N 120.440 120.440 119.108 1.332 RESID 12 (T): HA 5.046 5.046 4.743 0.303 RESID 12 (T): C 174.320 174.320 174.342 -0.022 RESID 12 (T): CA 62.390 62.390 61.870 0.520 RESID 12 (T): CB 69.910 69.910 69.978 -0.068 RESID 12 (T): H 8.650 8.650 8.372 0.278 RESID 13 (I): N 127.110 127.110 125.416 1.694 RESID 13 (I): HA 4.544 4.544 4.436 0.108 RESID 13 (I): C 175.220 175.220 174.299 0.921 RESID 13 (I): CA 59.980 59.980 61.115 -1.135 RESID 13 (I): CB 40.950 40.950 40.868 0.082 RESID 13 (I): H 9.450 9.450 8.121 1.329 RESID 14 (T): N 121.520 121.520 122.977 -1.457 RESID 14 (T): HA 4.964 4.964 4.786 0.178 RESID 14 (T): C 173.790 173.790 173.676 0.114 RESID 14 (T): CA 61.940 61.940 61.700 0.240 RESID 14 (T): CB 69.650 69.650 70.159 -0.509 RESID 14 (T): H 8.710 8.710 8.472 0.238 RESID 15 (L): N 124.800 124.800 125.768 -0.968 RESID 15 (L): HA 4.780 4.780 4.720 0.060 RESID 15 (L): C 174.670 174.670 174.467 0.203 RESID 15 (L): CA 52.830 52.830 53.792 -0.962 RESID 15 (L): CB 47.070 47.070 45.663 1.407 RESID 15 (L): H 8.710 8.710 8.123 0.587 RESID 16 (E): N 122.160 122.160 122.628 -0.468 RESID 16 (E): HA 4.917 4.917 4.756 0.161 RESID 16 (E): C 175.860 175.860 176.267 -0.407 RESID 16 (E): CA 54.820 54.820 55.454 -0.634 RESID 16 (E): CB 29.450 29.450 29.577 -0.127 RESID 16 (E): H 8.140 8.140 8.618 -0.478 RESID 17 (V): N 117.210 117.210 121.407 -4.197 RESID 17 (V): HA 4.714 4.714 5.029 -0.315 RESID 17 (V): C 174.160 174.160 175.126 -0.966 RESID 17 (V): CA 58.430 58.430 58.986 -0.556 RESID 17 (V): CB 36.400 36.400 35.609 0.791 RESID 17 (V): H 8.900 8.900 8.251 0.649 RESID 18 (E): N 118.990 118.990 116.267 2.723 RESID 18 (E): HA 5.079 5.079 4.775 0.304 RESID 18 (E): C 176.160 176.160 174.403 1.757 RESID 18 (E): CA 52.720 52.720 54.275 -1.554 RESID 18 (E): CB 30.310 30.310 30.321 -0.011 RESID 18 (E): H 8.640 8.640 8.624 0.016 RESID 19 (P): HA 4.141 4.141 4.329 -0.188 RESID 19 (P): C 175.310 175.310 178.044 -2.734 RESID 19 (P): CA 65.470 65.470 65.312 0.158 RESID 19 (P): CB 31.950 31.950 31.836 0.114 RESID 20 (S): N 103.400 103.400 109.976 -6.576 RESID 20 (S): HA 4.370 4.370 4.278 0.092 RESID 20 (S): C 174.660 174.660 174.537 0.123 RESID 20 (S): CA 57.400 57.400 59.166 -1.766 RESID 20 (S): CB 63.370 63.370 62.587 0.784 RESID 20 (S): H 7.040 7.040 7.977 -0.937 RESID 21 (D): N 123.480 123.480 124.470 -0.990 RESID 21 (D): HA 4.695 4.695 4.724 -0.029 RESID 21 (D): C 176.360 176.360 175.949 0.411 RESID 21 (D): CA 55.700 55.700 55.143 0.557 RESID 21 (D): CB 40.800 40.800 41.580 -0.780 RESID 21 (D): H 8.030 8.030 8.066 -0.036 RESID 22 (T): N 108.800 108.800 112.624 -3.824 RESID 22 (T): HA 4.920 4.920 4.291 0.629 RESID 22 (T): C 176.750 176.750 175.819 0.931 RESID 22 (T): CA 59.690 59.690 62.052 -2.362 RESID 22 (T): CB 71.200 71.200 69.712 1.488 RESID 22 (T): H 7.900 7.900 8.207 -0.307 RESID 23 (I): N 121.190 121.190 123.688 -2.498 RESID 23 (I): HA 3.657 3.657 3.687 -0.030 RESID 23 (I): C 179.040 179.040 177.482 1.558 RESID 23 (I): CA 62.260 62.260 63.897 -1.637 RESID 23 (I): CB 34.350 34.350 37.395 -3.045 RESID 23 (I): H 8.560 8.560 8.704 -0.144 RESID 24 (E): N 120.830 120.830 118.456 2.374 RESID 24 (E): HA 3.917 3.917 3.902 0.015 RESID 24 (E): C 178.640 178.640 178.290 0.350 RESID 24 (E): CA 60.220 60.220 59.540 0.680 RESID 24 (E): CB 28.280 28.280 29.524 -1.244 RESID 24 (E): H 9.760 9.760 8.261 1.499 RESID 25 (N): N 120.570 120.570 118.320 2.250 RESID 25 (N): HA 4.525 4.525 4.523 0.002 RESID 25 (N): C 178.380 178.380 177.728 0.652 RESID 25 (N): CA 56.060 56.060 55.702 0.358 RESID 25 (N): CB 38.450 38.450 38.169 0.282 RESID 25 (N): H 7.920 7.920 7.586 0.334 RESID 26 (V): N 121.710 121.710 118.879 2.831 RESID 26 (V): HA 3.397 3.397 3.571 -0.174 RESID 26 (V): C 177.950 177.950 177.827 0.123 RESID 26 (V): CA 67.660 67.660 66.048 1.612 RESID 26 (V): CB 30.840 30.840 31.142 -0.301 RESID 26 (V): H 8.070 8.070 7.656 0.414 RESID 27 (K): N 118.860 118.860 120.996 -2.136 RESID 27 (K): HA 4.580 4.580 4.213 0.367 RESID 27 (K): C 180.550 180.550 178.978 1.572 RESID 27 (K): CA 59.250 59.250 59.606 -0.356 RESID 27 (K): CB 33.730 33.730 32.394 1.336 RESID 27 (K): H 8.560 8.560 7.627 0.933 RESID 28 (A): N 123.440 123.440 119.691 3.749 RESID 28 (A): HA 4.160 4.160 4.110 0.050 RESID 28 (A): C 180.300 180.300 178.993 1.307 RESID 28 (A): CA 55.370 55.370 54.922 0.448 RESID 28 (A): CB 17.710 17.710 18.444 -0.734 RESID 28 (A): H 8.060 8.060 8.157 -0.097 RESID 29 (K): N 119.940 119.940 120.085 -0.145 RESID 29 (K): HA 4.207 4.207 4.051 0.156 RESID 29 (K): C 180.320 180.320 178.989 1.331 RESID 29 (K): CA 59.650 59.650 59.345 0.305 RESID 29 (K): CB 33.290 33.290 32.346 0.944 RESID 29 (K): H 7.850 7.850 7.530 0.320 RESID 30 (I): N 121.080 121.080 120.073 1.007 RESID 30 (I): HA 3.507 3.507 3.608 -0.101 RESID 30 (I): C 178.310 178.310 177.434 0.876 RESID 30 (I): CA 66.150 66.150 65.460 0.690 RESID 30 (I): CB 36.800 36.800 37.584 -0.784 RESID 30 (I): H 8.280 8.280 8.232 0.048 RESID 31 (Q): N 123.490 123.490 119.965 3.525 RESID 31 (Q): HA 3.829 3.829 4.019 -0.190 RESID 31 (Q): C 178.890 178.890 177.980 0.910 RESID 31 (Q): CA 60.000 60.000 59.218 0.782 RESID 31 (Q): CB 27.720 27.720 28.655 -0.935 RESID 31 (Q): H 8.580 8.580 8.081 0.499 RESID 32 (D): N 119.360 119.360 119.046 0.314 RESID 32 (D): HA 4.354 4.354 4.410 -0.056 RESID 32 (D): C 177.250 177.250 178.303 -1.053 RESID 32 (D): CA 57.190 57.190 56.696 0.494 RESID 32 (D): CB 40.580 40.580 40.873 -0.293 RESID 32 (D): H 8.010 8.010 8.188 -0.178 RESID 33 (K): N 115.130 115.130 116.664 -1.534 RESID 33 (K): HA 4.337 4.337 4.424 -0.087 RESID 33 (K): C 177.870 177.870 177.773 0.097 RESID 33 (K): CA 58.050 58.050 57.822 0.228 RESID 33 (K): CB 34.170 34.170 34.284 -0.114 RESID 33 (K): H 7.430 7.430 7.520 -0.090 RESID 34 (E): N 113.870 113.870 115.224 -1.354 RESID 34 (E): HA 4.625 4.625 4.504 0.121 RESID 34 (E): C 177.840 177.840 176.809 1.031 RESID 34 (E): CA 55.170 55.170 55.755 -0.585 RESID 34 (E): CB 32.660 32.660 31.519 1.141 RESID 34 (E): H 8.740 8.740 8.013 0.727 RESID 35 (G): N 108.650 108.650 108.480 0.170 RESID 35 (G): C 173.960 173.960 174.633 -0.673 RESID 35 (G): CA 46.080 46.080 45.487 0.593 RESID 35 (G): H 8.530 8.530 7.990 0.540 RESID 36 (I): N 119.880 119.880 122.373 -2.493 RESID 36 (I): HA 4.445 4.445 4.355 0.090 RESID 36 (I): C 173.590 173.590 174.284 -0.694 RESID 36 (I): CA 57.750 57.750 58.167 -0.417 RESID 36 (I): CB 40.580 40.580 37.931 2.649 RESID 36 (I): H 6.150 6.150 7.584 -1.434 RESID 37 (P): HA 4.634 4.634 4.900 -0.266 RESID 37 (P): C 176.940 176.940 175.888 1.052 RESID 37 (P): CA 61.660 61.660 60.947 0.713 RESID 37 (P): CB 31.850 31.850 31.364 0.486 RESID 38 (P): HA 4.117 4.117 4.232 -0.115 RESID 38 (P): C 178.320 178.320 178.570 -0.250 RESID 38 (P): CA 66.260 66.260 65.609 0.651 RESID 38 (P): CB 32.890 32.890 31.820 1.070 RESID 39 (D): N 113.380 113.380 117.274 -3.894 RESID 39 (D): HA 4.430 4.430 4.393 0.037 RESID 39 (D): C 177.090 177.090 177.618 -0.528 RESID 39 (D): CA 55.640 55.640 56.526 -0.886 RESID 39 (D): CB 39.540 39.540 40.471 -0.931 RESID 39 (D): H 8.550 8.550 8.492 0.058 RESID 40 (Q): N 116.780 116.780 116.556 0.224 RESID 40 (Q): HA 4.464 4.464 4.234 0.230 RESID 40 (Q): C 175.380 175.380 176.139 -0.759 RESID 40 (Q): CA 55.640 55.640 55.491 0.149 RESID 40 (Q): CB 30.140 30.140 27.809 2.331 RESID 40 (Q): H 7.820 7.820 8.013 -0.193 RESID 41 (Q): N 117.720 117.720 118.563 -0.843 RESID 41 (Q): HA 4.244 4.244 4.502 -0.258 RESID 41 (Q): C 176.300 176.300 174.917 1.383 RESID 41 (Q): CA 56.470 56.470 54.582 1.888 RESID 41 (Q): CB 31.650 31.650 29.215 2.435 RESID 41 (Q): H 7.480 7.480 7.372 0.108 RESID 42 (R): N 122.680 122.680 126.459 -3.779 RESID 42 (R): HA 4.500 4.500 4.258 0.242 RESID 42 (R): C 174.050 174.050 174.053 -0.003 RESID 42 (R): CA 55.050 55.050 56.566 -1.516 RESID 42 (R): CB 31.750 31.750 31.372 0.378 RESID 42 (R): H 8.530 8.530 7.766 0.764 RESID 43 (L): N 124.040 124.040 126.845 -2.805 RESID 43 (L): C 175.290 175.290 175.086 0.204 RESID 43 (L): CA 52.980 52.980 53.733 -0.753 RESID 43 (L): CB 45.790 45.790 44.904 0.886 RESID 43 (L): H 8.820 8.820 8.461 0.359 RESID 44 (I): N 121.920 121.920 123.200 -1.280 RESID 44 (I): HA 4.992 4.992 4.784 0.208 RESID 44 (I): C 176.060 176.060 174.238 1.822 RESID 44 (I): CA 58.980 58.980 60.220 -1.240 RESID 44 (I): CB 41.420 41.420 41.428 -0.008 RESID 44 (I): H 9.030 9.030 8.113 0.917 RESID 45 (F): N 125.390 125.390 127.407 -2.017 RESID 45 (F): HA 5.045 5.045 5.020 0.025 RESID 45 (F): C 174.470 174.470 174.344 0.126 RESID 45 (F): CA 57.020 57.020 56.438 0.582 RESID 45 (F): CB 43.760 43.760 42.743 1.017 RESID 45 (F): H 8.830 8.830 8.948 -0.118 RESID 46 (A): N 132.200 132.200 130.361 1.839 RESID 46 (A): HA 3.690 3.690 3.607 0.083 RESID 46 (A): C 177.290 177.290 177.544 -0.254 RESID 46 (A): CA 52.540 52.540 52.358 0.182 RESID 46 (A): CB 16.570 16.570 16.008 0.562 RESID 46 (A): H 8.810 8.810 8.879 -0.069 RESID 47 (G): N 102.340 102.340 104.474 -2.134 RESID 47 (G): C 173.810 173.810 174.102 -0.292 RESID 47 (G): CA 45.350 45.350 44.961 0.389 RESID 47 (G): H 8.130 8.130 8.473 -0.343 RESID 48 (K): N 121.570 121.570 122.166 -0.596 RESID 48 (K): HA 4.622 4.622 4.535 0.087 RESID 48 (K): C 174.700 174.700 175.298 -0.598 RESID 48 (K): CA 54.550 54.550 54.598 -0.048 RESID 48 (K): CB 34.530 34.530 33.641 0.889 RESID 48 (K): H 7.980 7.980 7.753 0.227 RESID 49 (Q): N 122.410 122.410 126.439 -4.029 RESID 49 (Q): HA 4.560 4.560 4.349 0.211 RESID 49 (Q): C 175.670 175.670 175.889 -0.219 RESID 49 (Q): CA 55.740 55.740 56.655 -0.915 RESID 49 (Q): CB 29.000 29.000 28.885 0.115 RESID 49 (Q): H 8.600 8.600 8.707 -0.107 RESID 50 (L): N 125.520 125.520 125.650 -0.130 RESID 50 (L): HA 4.090 4.090 4.122 -0.032 RESID 50 (L): C 176.660 176.660 176.713 -0.053 RESID 50 (L): CA 54.240 54.240 54.141 0.099 RESID 50 (L): CB 41.570 41.570 41.735 -0.165 RESID 50 (L): H 8.530 8.530 8.130 0.400 RESID 51 (E): N 122.940 122.940 122.001 0.939 RESID 51 (E): HA 4.488 4.488 4.377 0.111 RESID 51 (E): C 175.870 175.870 176.810 -0.940 RESID 51 (E): CA 55.960 55.960 55.659 0.301 RESID 51 (E): CB 31.570 31.570 30.773 0.797 RESID 51 (E): H 8.400 8.400 8.190 0.210 RESID 52 (D): N 120.030 120.030 127.028 -6.998 RESID 52 (D): HA 4.359 4.359 4.408 -0.049 RESID 52 (D): C 177.330 177.330 177.246 0.084 RESID 52 (D): CA 56.960 56.960 56.814 0.146 RESID 52 (D): CB 40.850 40.850 40.981 -0.131 RESID 52 (D): H 8.160 8.160 8.748 -0.588 RESID 53 (G): N 106.660 106.660 103.860 2.800 RESID 53 (G): C 174.870 174.870 174.231 0.639 RESID 53 (G): CA 45.170 45.170 44.753 0.417 RESID 53 (G): H 9.390 9.390 8.495 0.895 RESID 54 (R): N 119.050 119.050 119.341 -0.291 RESID 54 (R): HA 4.695 4.695 4.643 0.052 RESID 54 (R): C 175.350 175.350 175.160 0.190 RESID 54 (R): CA 54.390 54.390 54.428 -0.038 RESID 54 (R): CB 32.650 32.650 33.715 -1.065 RESID 54 (R): H 7.460 7.460 7.495 -0.035 RESID 55 (T): N 108.400 108.400 112.423 -4.023 RESID 55 (T): HA 5.240 5.240 4.976 0.264 RESID 55 (T): C 176.560 176.560 176.100 0.460 RESID 55 (T): CA 59.690 59.690 59.917 -0.227 RESID 55 (T): CB 72.260 72.260 70.937 1.323 RESID 55 (T): H 8.730 8.730 9.383 -0.653 RESID 56 (L): N 117.920 117.920 119.862 -1.942 RESID 56 (L): HA 4.060 4.060 4.004 0.056 RESID 56 (L): C 180.810 180.810 178.578 2.232 RESID 56 (L): CA 58.710 58.710 58.460 0.250 RESID 56 (L): CB 40.370 40.370 40.744 -0.374 RESID 56 (L): H 8.140 8.140 8.258 -0.118 RESID 57 (S): N 113.330 113.330 111.447 1.883 RESID 57 (S): HA 4.370 4.370 4.385 -0.015 RESID 57 (S): C 178.310 178.310 175.172 3.138 RESID 57 (S): CA 61.080 61.080 60.553 0.527 RESID 57 (S): CB 62.530 62.530 63.024 -0.494 RESID 57 (S): H 8.470 8.470 7.585 0.885 RESID 58 (D): N 124.190 124.190 120.770 3.420 RESID 58 (D): HA 4.296 4.296 4.221 0.075 RESID 58 (D): C 177.400 177.400 176.781 0.619 RESID 58 (D): CA 57.180 57.180 56.470 0.710 RESID 58 (D): CB 40.100 40.100 40.587 -0.487 RESID 58 (D): H 7.930 7.930 7.600 0.330 RESID 59 (Y): N 115.510 115.510 115.229 0.281 RESID 59 (Y): HA 4.670 4.670 4.768 -0.098 RESID 59 (Y): C 174.700 174.700 174.759 -0.059 RESID 59 (Y): CA 58.250 58.250 56.391 1.859 RESID 59 (Y): CB 40.070 40.070 38.761 1.309 RESID 59 (Y): H 7.250 7.250 7.312 -0.062 RESID 60 (N): N 115.900 115.900 117.373 -1.473 RESID 60 (N): HA 4.355 4.355 4.403 -0.048 RESID 60 (N): C 174.340 174.340 174.723 -0.383 RESID 60 (N): CA 54.120 54.120 54.061 0.059 RESID 60 (N): CB 37.410 37.410 37.560 -0.150 RESID 60 (N): H 8.150 8.150 8.003 0.147 RESID 61 (I): N 118.600 118.600 119.872 -1.272 RESID 61 (I): HA 3.393 3.393 3.837 -0.444 RESID 61 (I): C 174.610 174.610 175.410 -0.800 RESID 61 (I): CA 62.420 62.420 62.126 0.294 RESID 61 (I): CB 36.740 36.740 37.089 -0.349 RESID 61 (I): H 7.250 7.250 8.377 -1.127 RESID 62 (Q): N 124.740 124.740 125.751 -1.011 RESID 62 (Q): HA 4.506 4.506 4.635 -0.129 RESID 62 (Q): C 175.970 175.970 175.684 0.286 RESID 62 (Q): CA 53.660 53.660 53.656 0.004 RESID 62 (Q): CB 31.650 31.650 32.779 -1.129 RESID 62 (Q): H 7.610 7.610 7.957 -0.347 RESID 63 (K): N 120.300 120.300 123.356 -3.056 RESID 63 (K): HA 4.001 4.001 3.806 0.195 RESID 63 (K): C 175.810 175.810 176.637 -0.827 RESID 63 (K): CA 57.790 57.790 57.909 -0.119 RESID 63 (K): CB 32.650 32.650 30.854 1.796 RESID 63 (K): H 8.490 8.490 8.853 -0.363 RESID 64 (E): N 113.950 113.950 119.125 -5.175 RESID 64 (E): HA 3.465 3.465 3.852 -0.387 RESID 64 (E): C 175.250 175.250 175.204 0.046 RESID 64 (E): CA 57.890 57.890 57.542 0.348 RESID 64 (E): CB 25.900 25.900 28.367 -2.467 RESID 64 (E): H 9.280 9.280 8.844 0.436 RESID 65 (S): N 114.730 114.730 114.779 -0.049 RESID 65 (S): HA 4.640 4.640 4.637 0.003 RESID 65 (S): C 172.160 172.160 173.685 -1.525 RESID 65 (S): CA 60.890 60.890 60.027 0.863 RESID 65 (S): CB 64.910 64.910 64.385 0.525 RESID 65 (S): H 7.670 7.670 7.715 -0.045 RESID 66 (T): N 117.110 117.110 116.158 0.952 RESID 66 (T): HA 5.270 5.270 5.032 0.238 RESID 66 (T): C 173.950 173.950 173.944 0.006 RESID 66 (T): CA 62.340 62.340 62.172 0.168 RESID 66 (T): CB 70.080 70.080 71.170 -1.090 RESID 66 (T): H 8.730 8.730 8.467 0.263 RESID 67 (L): N 127.110 127.110 125.239 1.871 RESID 67 (L): HA 5.060 5.060 4.983 0.077 RESID 67 (L): C 175.770 175.770 175.558 0.212 RESID 67 (L): CA 53.900 53.900 54.373 -0.473 RESID 67 (L): CB 44.260 44.260 43.978 0.282 RESID 67 (L): H 9.410 9.410 8.721 0.689 RESID 68 (H): N 118.380 118.380 120.260 -1.880 RESID 68 (H): HA 5.240 5.240 5.177 0.063 RESID 68 (H): C 173.150 173.150 174.418 -1.268 RESID 68 (H): CA 55.000 55.000 54.224 0.776 RESID 68 (H): CB 30.530 30.530 31.629 -1.099 RESID 68 (H): H 9.230 9.230 8.884 0.346 RESID 69 (L): N 124.460 124.460 127.320 -2.860 RESID 69 (L): HA 5.190 5.190 4.767 0.423 RESID 69 (L): C 175.270 175.270 174.644 0.626 RESID 69 (L): CA 53.890 53.890 54.318 -0.428 RESID 69 (L): CB 44.380 44.380 43.130 1.250 RESID 69 (L): H 8.340 8.340 8.219 0.121 RESID 70 (V): N 126.940 126.940 122.215 4.725 RESID 70 (V): HA 4.350 4.350 4.410 -0.060 RESID 70 (V): C 174.000 174.000 174.153 -0.153 RESID 70 (V): CA 60.800 60.800 59.544 1.256 RESID 70 (V): CB 34.910 34.910 34.617 0.293 RESID 70 (V): H 9.200 9.200 7.999 1.201 RESID 71 (L): N 123.130 123.130 128.332 -5.202 RESID 71 (L): HA 5.060 5.060 4.346 0.714 RESID 71 (L): C 177.830 177.830 177.090 0.740 RESID 71 (L): CA 53.940 53.940 55.635 -1.695 RESID 71 (L): CB 42.850 42.850 42.210 0.640 RESID 71 (L): H 8.120 8.120 8.530 -0.410 RESID 72 (R): N 123.490 123.490 126.860 -3.370 RESID 72 (R): HA 4.301 4.301 4.509 -0.208 RESID 72 (R): C 175.350 175.350 175.434 -0.084 RESID 72 (R): CA 55.610 55.610 54.594 1.016 RESID 72 (R): CB 31.350 31.350 30.189 1.161 RESID 72 (R): H 8.580 8.580 7.954 0.626 N HA C CA CB H RESID 3 (I): -0.375 -0.329 -0.995 -0.368 0.273 0.739 RESID 4 (F): -0.881 -0.132 -0.062 0.211 -0.967 -0.262 RESID 5 (V): 2.062 -0.130 -0.042 -0.669 0.770 0.877 RESID 6 (K): -1.720 0.438 0.413 -0.909 0.342 0.330 RESID 7 (T): -2.361 0.391 1.223 -0.619 0.422 0.238 RESID 8 (L): 0.359 -0.043 0.575 0.437 -0.274 0.248 RESID 9 (T): -2.179 0.184 -0.077 -1.350 0.202 -0.286 RESID 10 (G): -2.080 ----- 0.440 0.892 ----- -0.011 RESID 11 (K): -0.711 -0.212 0.433 0.528 -0.680 -0.998 RESID 12 (T): 1.332 0.303 -0.022 0.520 -0.068 0.278 RESID 13 (I): 1.694 0.108 0.921 -1.135 0.082 1.329 RESID 14 (T): -1.457 0.178 0.114 0.240 -0.509 0.238 RESID 15 (L): -0.968 0.060 0.203 -0.962 1.407 0.587 RESID 16 (E): -0.468 0.161 -0.407 -0.634 -0.127 -0.478 RESID 17 (V): -4.197 -0.315 -0.966 -0.556 0.791 0.649 RESID 18 (E): 2.723 0.304 1.757 -1.554 -0.011 0.016 RESID 19 (P): ----- -0.188 -2.734 0.158 0.114 ----- RESID 20 (S): -6.576 0.092 0.123 -1.766 0.784 -0.937 RESID 21 (D): -0.990 -0.029 0.411 0.557 -0.780 -0.036 RESID 22 (T): -3.824 0.629 0.931 -2.362 1.488 -0.307 RESID 23 (I): -2.498 -0.030 1.558 -1.637 -3.045 -0.144 RESID 24 (E): 2.374 0.015 0.350 0.680 -1.244 1.499 RESID 25 (N): 2.250 0.002 0.652 0.358 0.282 0.334 RESID 26 (V): 2.831 -0.174 0.123 1.612 -0.301 0.414 RESID 27 (K): -2.136 0.367 1.572 -0.356 1.336 0.933 RESID 28 (A): 3.749 0.050 1.307 0.448 -0.734 -0.097 RESID 29 (K): -0.145 0.156 1.331 0.305 0.944 0.320 RESID 30 (I): 1.007 -0.101 0.876 0.690 -0.784 0.048 RESID 31 (Q): 3.525 -0.190 0.910 0.782 -0.935 0.499 RESID 32 (D): 0.314 -0.056 -1.053 0.494 -0.293 -0.178 RESID 33 (K): -1.534 -0.087 0.097 0.228 -0.114 -0.090 RESID 34 (E): -1.354 0.121 1.031 -0.585 1.141 0.727 RESID 35 (G): 0.170 ----- -0.673 0.593 ----- 0.540 RESID 36 (I): -2.493 0.090 -0.694 -0.417 2.649 -1.434 RESID 37 (P): ----- -0.266 1.052 0.713 0.486 ----- RESID 38 (P): ----- -0.115 -0.250 0.651 1.070 ----- RESID 39 (D): -3.894 0.037 -0.528 -0.886 -0.931 0.058 RESID 40 (Q): 0.224 0.230 -0.759 0.149 2.331 -0.193 RESID 41 (Q): -0.843 -0.258 1.383 1.888 2.435 0.108 RESID 42 (R): -3.779 0.242 -0.003 -1.516 0.378 0.764 RESID 43 (L): -2.805 ----- 0.204 -0.753 0.886 0.359 RESID 44 (I): -1.280 0.208 1.822 -1.240 -0.008 0.917 RESID 45 (F): -2.017 0.025 0.126 0.582 1.017 -0.118 RESID 46 (A): 1.839 0.083 -0.254 0.182 0.562 -0.069 RESID 47 (G): -2.134 ----- -0.292 0.389 ----- -0.343 RESID 48 (K): -0.596 0.087 -0.598 -0.048 0.889 0.227 RESID 49 (Q): -4.029 0.211 -0.219 -0.915 0.115 -0.107 RESID 50 (L): -0.130 -0.032 -0.053 0.099 -0.165 0.400 RESID 51 (E): 0.939 0.111 -0.940 0.301 0.797 0.210 RESID 52 (D): -6.998 -0.049 0.084 0.146 -0.131 -0.588 RESID 53 (G): 2.800 ----- 0.639 0.417 ----- 0.895 RESID 54 (R): -0.291 0.052 0.190 -0.038 -1.065 -0.035 RESID 55 (T): -4.023 0.264 0.460 -0.227 1.323 -0.653 RESID 56 (L): -1.942 0.056 2.232 0.250 -0.374 -0.118 RESID 57 (S): 1.883 -0.015 3.138 0.527 -0.494 0.885 RESID 58 (D): 3.420 0.075 0.619 0.710 -0.487 0.330 RESID 59 (Y): 0.281 -0.098 -0.059 1.859 1.309 -0.062 RESID 60 (N): -1.473 -0.048 -0.383 0.059 -0.150 0.147 RESID 61 (I): -1.272 -0.444 -0.800 0.294 -0.349 -1.127 RESID 62 (Q): -1.011 -0.129 0.286 0.004 -1.129 -0.347 RESID 63 (K): -3.056 0.195 -0.827 -0.119 1.796 -0.363 RESID 64 (E): -5.175 -0.387 0.046 0.348 -2.467 0.436 RESID 65 (S): -0.049 0.003 -1.525 0.863 0.525 -0.045 RESID 66 (T): 0.952 0.238 0.006 0.168 -1.090 0.263 RESID 67 (L): 1.871 0.077 0.212 -0.473 0.282 0.689 RESID 68 (H): -1.880 0.063 -1.268 0.776 -1.099 0.346 RESID 69 (L): -2.860 0.423 0.626 -0.428 1.250 0.121 RESID 70 (V): 4.725 -0.060 -0.153 1.256 0.293 1.201 RESID 71 (L): -5.202 0.714 0.740 -1.695 0.640 -0.410 RESID 72 (R): -3.370 -0.208 -0.084 1.016 1.161 0.626 DATA CS_STAT_INFO N RMS: 2.622 ppm Count: 68 Average Difference: 0.785 +/- 2.520 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 74 Average Difference: -0.063 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 71 Average Difference: -0.208 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 0.862 ppm Count: 71 Average Difference: -0.005 +/- 0.869 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 67 Average Difference: -0.191 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 68 Average Difference: -0.153 +/- 0.557 ppm ############################################################################ For conformer 147: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.594 0.626 RESID 2 (Q): HA 5.249 5.249 5.473 -0.224 RESID 2 (Q): C 175.920 175.920 175.466 0.454 RESID 2 (Q): CA 55.080 55.080 54.193 0.887 RESID 2 (Q): CB 30.760 30.760 30.353 0.407 RESID 2 (Q): H 8.900 8.900 8.645 0.255 RESID 3 (I): N 115.340 115.340 116.126 -0.786 RESID 3 (I): HA 4.213 4.213 4.171 0.042 RESID 3 (I): C 172.450 172.450 173.597 -1.147 RESID 3 (I): CA 59.570 59.570 59.611 -0.042 RESID 3 (I): CB 42.210 42.210 41.872 0.338 RESID 3 (I): H 8.320 8.320 8.637 -0.317 RESID 4 (F): N 118.110 118.110 118.603 -0.493 RESID 4 (F): HA 5.630 5.630 5.506 0.124 RESID 4 (F): C 175.320 175.320 174.938 0.382 RESID 4 (F): CA 55.210 55.210 55.679 -0.469 RESID 4 (F): CB 41.480 41.480 41.910 -0.430 RESID 4 (F): H 8.610 8.610 7.937 0.673 RESID 5 (V): N 121.000 121.000 123.515 -2.515 RESID 5 (V): HA 4.725 4.725 4.688 0.037 RESID 5 (V): C 174.870 174.870 174.787 0.083 RESID 5 (V): CA 60.620 60.620 61.242 -0.622 RESID 5 (V): CB 34.230 34.230 33.006 1.224 RESID 5 (V): H 9.300 9.300 9.258 0.042 RESID 6 (K): N 127.520 127.520 129.719 -2.199 RESID 6 (K): HA 5.367 5.367 4.886 0.481 RESID 6 (K): C 177.140 177.140 176.061 1.079 RESID 6 (K): CA 54.520 54.520 54.608 -0.088 RESID 6 (K): CB 35.050 35.050 34.820 0.230 RESID 6 (K): H 8.820 8.820 8.875 -0.055 RESID 7 (T): N 115.400 115.400 117.653 -2.253 RESID 7 (T): HA 4.970 4.970 4.417 0.553 RESID 7 (T): C 176.910 176.910 176.279 0.631 RESID 7 (T): CA 60.470 60.470 60.302 0.168 RESID 7 (T): CB 70.630 70.630 70.217 0.413 RESID 7 (T): H 8.730 8.730 8.348 0.382 RESID 8 (L): N 121.330 121.330 121.197 0.133 RESID 8 (L): HA 4.310 4.310 4.181 0.129 RESID 8 (L): C 178.800 178.800 177.901 0.899 RESID 8 (L): CA 57.580 57.580 57.745 -0.165 RESID 8 (L): CB 41.970 41.970 41.968 0.002 RESID 8 (L): H 9.100 9.100 8.804 0.296 RESID 9 (T): N 105.590 105.590 106.915 -1.325 RESID 9 (T): HA 4.428 4.428 4.311 0.117 RESID 9 (T): C 175.520 175.520 175.445 0.075 RESID 9 (T): CA 61.400 61.400 61.843 -0.443 RESID 9 (T): CB 69.140 69.140 69.443 -0.303 RESID 9 (T): H 7.630 7.630 7.685 -0.055 RESID 10 (G): N 108.890 108.890 111.120 -2.230 RESID 10 (G): C 174.070 174.070 174.105 -0.035 RESID 10 (G): CA 45.460 45.460 44.705 0.755 RESID 10 (G): H 7.810 7.810 7.653 0.157 RESID 11 (K): N 121.600 121.600 121.242 0.358 RESID 11 (K): HA 4.361 4.361 4.401 -0.040 RESID 11 (K): C 175.940 175.940 175.538 0.402 RESID 11 (K): CA 56.280 56.280 56.580 -0.300 RESID 11 (K): CB 33.200 33.200 33.488 -0.288 RESID 11 (K): H 7.280 7.280 7.754 -0.474 RESID 12 (T): N 120.440 120.440 116.751 3.689 RESID 12 (T): HA 5.046 5.046 5.316 -0.270 RESID 12 (T): C 174.320 174.320 173.510 0.810 RESID 12 (T): CA 62.390 62.390 61.316 1.074 RESID 12 (T): CB 69.910 69.910 71.805 -1.895 RESID 12 (T): H 8.650 8.650 8.219 0.431 RESID 13 (I): N 127.110 127.110 125.439 1.671 RESID 13 (I): HA 4.544 4.544 4.414 0.130 RESID 13 (I): C 175.220 175.220 174.392 0.828 RESID 13 (I): CA 59.980 59.980 61.088 -1.108 RESID 13 (I): CB 40.950 40.950 42.498 -1.548 RESID 13 (I): H 9.450 9.450 8.790 0.660 RESID 14 (T): N 121.520 121.520 122.935 -1.415 RESID 14 (T): HA 4.964 4.964 5.158 -0.194 RESID 14 (T): C 173.790 173.790 174.014 -0.224 RESID 14 (T): CA 61.940 61.940 62.249 -0.309 RESID 14 (T): CB 69.650 69.650 69.498 0.153 RESID 14 (T): H 8.710 8.710 8.501 0.209 RESID 15 (L): N 124.800 124.800 127.182 -2.382 RESID 15 (L): HA 4.780 4.780 4.757 0.023 RESID 15 (L): C 174.670 174.670 175.178 -0.508 RESID 15 (L): CA 52.830 52.830 53.625 -0.795 RESID 15 (L): CB 47.070 47.070 44.905 2.165 RESID 15 (L): H 8.710 8.710 8.889 -0.179 RESID 16 (E): N 122.160 122.160 123.075 -0.915 RESID 16 (E): HA 4.917 4.917 4.990 -0.073 RESID 16 (E): C 175.860 175.860 176.269 -0.409 RESID 16 (E): CA 54.820 54.820 55.401 -0.582 RESID 16 (E): CB 29.450 29.450 30.105 -0.655 RESID 16 (E): H 8.140 8.140 8.582 -0.442 RESID 17 (V): N 117.210 117.210 120.707 -3.497 RESID 17 (V): HA 4.714 4.714 4.596 0.118 RESID 17 (V): C 174.160 174.160 174.062 0.098 RESID 17 (V): CA 58.430 58.430 59.441 -1.011 RESID 17 (V): CB 36.400 36.400 35.205 1.195 RESID 17 (V): H 8.900 8.900 8.871 0.029 RESID 18 (E): N 118.990 118.990 118.962 0.028 RESID 18 (E): HA 5.079 5.079 4.783 0.296 RESID 18 (E): C 176.160 176.160 175.236 0.924 RESID 18 (E): CA 52.720 52.720 52.772 -0.052 RESID 18 (E): CB 30.310 30.310 30.611 -0.301 RESID 18 (E): H 8.640 8.640 8.392 0.248 RESID 19 (P): HA 4.141 4.141 4.251 -0.110 RESID 19 (P): C 175.310 175.310 177.594 -2.284 RESID 19 (P): CA 65.470 65.470 65.466 0.004 RESID 19 (P): CB 31.950 31.950 31.925 0.025 RESID 20 (S): N 103.400 103.400 108.469 -5.069 RESID 20 (S): HA 4.370 4.370 4.324 0.046 RESID 20 (S): C 174.660 174.660 174.606 0.054 RESID 20 (S): CA 57.400 57.400 59.027 -1.627 RESID 20 (S): CB 63.370 63.370 62.903 0.467 RESID 20 (S): H 7.040 7.040 7.966 -0.926 RESID 21 (D): N 123.480 123.480 124.219 -0.739 RESID 21 (D): HA 4.695 4.695 4.730 -0.035 RESID 21 (D): C 176.360 176.360 176.082 0.278 RESID 21 (D): CA 55.700 55.700 54.868 0.832 RESID 21 (D): CB 40.800 40.800 41.737 -0.937 RESID 21 (D): H 8.030 8.030 8.084 -0.054 RESID 22 (T): N 108.800 108.800 112.808 -4.008 RESID 22 (T): HA 4.920 4.920 4.818 0.102 RESID 22 (T): C 176.750 176.750 175.998 0.752 RESID 22 (T): CA 59.690 59.690 61.300 -1.610 RESID 22 (T): CB 71.200 71.200 70.548 0.652 RESID 22 (T): H 7.900 7.900 8.286 -0.386 RESID 23 (I): N 121.190 121.190 123.130 -1.940 RESID 23 (I): HA 3.657 3.657 3.753 -0.096 RESID 23 (I): C 179.040 179.040 177.614 1.426 RESID 23 (I): CA 62.260 62.260 62.409 -0.149 RESID 23 (I): CB 34.350 34.350 36.375 -2.025 RESID 23 (I): H 8.560 8.560 9.144 -0.584 RESID 24 (E): N 120.830 120.830 120.946 -0.116 RESID 24 (E): HA 3.917 3.917 3.867 0.050 RESID 24 (E): C 178.640 178.640 178.783 -0.143 RESID 24 (E): CA 60.220 60.220 60.137 0.083 RESID 24 (E): CB 28.280 28.280 29.461 -1.181 RESID 24 (E): H 9.760 9.760 8.261 1.499 RESID 25 (N): N 120.570 120.570 116.885 3.685 RESID 25 (N): HA 4.525 4.525 4.544 -0.019 RESID 25 (N): C 178.380 178.380 178.145 0.235 RESID 25 (N): CA 56.060 56.060 55.723 0.337 RESID 25 (N): CB 38.450 38.450 38.469 -0.019 RESID 25 (N): H 7.920 7.920 7.485 0.435 RESID 26 (V): N 121.710 121.710 121.039 0.671 RESID 26 (V): HA 3.397 3.397 3.609 -0.212 RESID 26 (V): C 177.950 177.950 177.978 -0.028 RESID 26 (V): CA 67.660 67.660 66.709 0.951 RESID 26 (V): CB 30.840 30.840 31.693 -0.853 RESID 26 (V): H 8.070 8.070 8.137 -0.067 RESID 27 (K): N 118.860 118.860 119.712 -0.852 RESID 27 (K): HA 4.580 4.580 4.320 0.260 RESID 27 (K): C 180.550 180.550 178.917 1.633 RESID 27 (K): CA 59.250 59.250 59.239 0.012 RESID 27 (K): CB 33.730 33.730 32.343 1.387 RESID 27 (K): H 8.560 8.560 8.239 0.321 RESID 28 (A): N 123.440 123.440 122.321 1.119 RESID 28 (A): HA 4.160 4.160 4.156 0.004 RESID 28 (A): C 180.300 180.300 179.129 1.171 RESID 28 (A): CA 55.370 55.370 54.846 0.524 RESID 28 (A): CB 17.710 17.710 18.196 -0.486 RESID 28 (A): H 8.060 8.060 8.327 -0.267 RESID 29 (K): N 119.940 119.940 119.737 0.203 RESID 29 (K): HA 4.207 4.207 3.974 0.233 RESID 29 (K): C 180.320 180.320 178.742 1.578 RESID 29 (K): CA 59.650 59.650 59.355 0.295 RESID 29 (K): CB 33.290 33.290 32.264 1.026 RESID 29 (K): H 7.850 7.850 7.376 0.474 RESID 30 (I): N 121.080 121.080 119.531 1.549 RESID 30 (I): HA 3.507 3.507 3.565 -0.058 RESID 30 (I): C 178.310 178.310 177.523 0.787 RESID 30 (I): CA 66.150 66.150 65.187 0.963 RESID 30 (I): CB 36.800 36.800 37.684 -0.884 RESID 30 (I): H 8.280 8.280 7.757 0.523 RESID 31 (Q): N 123.490 123.490 120.699 2.791 RESID 31 (Q): HA 3.829 3.829 4.051 -0.222 RESID 31 (Q): C 178.890 178.890 178.279 0.611 RESID 31 (Q): CA 60.000 60.000 58.989 1.010 RESID 31 (Q): CB 27.720 27.720 28.526 -0.806 RESID 31 (Q): H 8.580 8.580 8.431 0.149 RESID 32 (D): N 119.360 119.360 118.328 1.032 RESID 32 (D): HA 4.354 4.354 4.393 -0.039 RESID 32 (D): C 177.250 177.250 177.850 -0.600 RESID 32 (D): CA 57.190 57.190 56.556 0.634 RESID 32 (D): CB 40.580 40.580 40.817 -0.237 RESID 32 (D): H 8.010 8.010 7.880 0.130 RESID 33 (K): N 115.130 115.130 117.943 -2.813 RESID 33 (K): HA 4.337 4.337 4.356 -0.019 RESID 33 (K): C 177.870 177.870 177.555 0.315 RESID 33 (K): CA 58.050 58.050 57.517 0.532 RESID 33 (K): CB 34.170 34.170 33.956 0.214 RESID 33 (K): H 7.430 7.430 7.420 0.010 RESID 34 (E): N 113.870 113.870 117.036 -3.166 RESID 34 (E): HA 4.625 4.625 4.535 0.090 RESID 34 (E): C 177.840 177.840 176.737 1.103 RESID 34 (E): CA 55.170 55.170 55.794 -0.624 RESID 34 (E): CB 32.660 32.660 31.192 1.468 RESID 34 (E): H 8.740 8.740 7.869 0.871 RESID 35 (G): N 108.650 108.650 109.714 -1.064 RESID 35 (G): C 173.960 173.960 174.847 -0.887 RESID 35 (G): CA 46.080 46.080 46.261 -0.181 RESID 35 (G): H 8.530 8.530 8.156 0.374 RESID 36 (I): N 119.880 119.880 119.127 0.753 RESID 36 (I): HA 4.445 4.445 4.382 0.063 RESID 36 (I): C 173.590 173.590 174.350 -0.760 RESID 36 (I): CA 57.750 57.750 57.404 0.346 RESID 36 (I): CB 40.580 40.580 37.290 3.290 RESID 36 (I): H 6.150 6.150 7.757 -1.607 RESID 37 (P): HA 4.634 4.634 5.030 -0.396 RESID 37 (P): C 176.940 176.940 176.978 -0.038 RESID 37 (P): CA 61.660 61.660 61.162 0.498 RESID 37 (P): CB 31.850 31.850 31.427 0.423 RESID 38 (P): HA 4.117 4.117 4.207 -0.090 RESID 38 (P): C 178.320 178.320 178.225 0.095 RESID 38 (P): CA 66.260 66.260 65.219 1.041 RESID 38 (P): CB 32.890 32.890 31.730 1.160 RESID 39 (D): N 113.380 113.380 117.990 -4.610 RESID 39 (D): HA 4.430 4.430 4.268 0.162 RESID 39 (D): C 177.090 177.090 178.515 -1.425 RESID 39 (D): CA 55.640 55.640 57.865 -2.225 RESID 39 (D): CB 39.540 39.540 39.782 -0.242 RESID 39 (D): H 8.550 8.550 8.620 -0.070 RESID 40 (Q): N 116.780 116.780 115.515 1.265 RESID 40 (Q): HA 4.464 4.464 4.340 0.124 RESID 40 (Q): C 175.380 175.380 176.444 -1.064 RESID 40 (Q): CA 55.640 55.640 55.920 -0.280 RESID 40 (Q): CB 30.140 30.140 29.302 0.838 RESID 40 (Q): H 7.820 7.820 8.087 -0.267 RESID 41 (Q): N 117.720 117.720 119.512 -1.792 RESID 41 (Q): HA 4.244 4.244 4.294 -0.050 RESID 41 (Q): C 176.300 176.300 175.808 0.492 RESID 41 (Q): CA 56.470 56.470 56.680 -0.210 RESID 41 (Q): CB 31.650 31.650 29.378 2.272 RESID 41 (Q): H 7.480 7.480 7.368 0.112 RESID 42 (R): N 122.680 122.680 123.069 -0.389 RESID 42 (R): HA 4.500 4.500 4.658 -0.158 RESID 42 (R): C 174.050 174.050 174.601 -0.551 RESID 42 (R): CA 55.050 55.050 55.032 0.017 RESID 42 (R): CB 31.750 31.750 33.076 -1.326 RESID 42 (R): H 8.530 8.530 8.854 -0.324 RESID 43 (L): N 124.040 124.040 125.983 -1.943 RESID 43 (L): C 175.290 175.290 175.671 -0.381 RESID 43 (L): CA 52.980 52.980 54.343 -1.363 RESID 43 (L): CB 45.790 45.790 44.085 1.705 RESID 43 (L): H 8.820 8.820 8.862 -0.042 RESID 44 (I): N 121.920 121.920 122.435 -0.515 RESID 44 (I): HA 4.992 4.992 4.925 0.067 RESID 44 (I): C 176.060 176.060 174.381 1.679 RESID 44 (I): CA 58.980 58.980 60.498 -1.518 RESID 44 (I): CB 41.420 41.420 41.056 0.363 RESID 44 (I): H 9.030 9.030 9.176 -0.146 RESID 45 (F): N 125.390 125.390 128.507 -3.117 RESID 45 (F): HA 5.045 5.045 5.049 -0.004 RESID 45 (F): C 174.470 174.470 174.803 -0.333 RESID 45 (F): CA 57.020 57.020 55.585 1.435 RESID 45 (F): CB 43.760 43.760 42.374 1.386 RESID 45 (F): H 8.830 8.830 8.840 -0.010 RESID 46 (A): N 132.200 132.200 129.804 2.396 RESID 46 (A): HA 3.690 3.690 3.632 0.058 RESID 46 (A): C 177.290 177.290 178.152 -0.862 RESID 46 (A): CA 52.540 52.540 52.196 0.344 RESID 46 (A): CB 16.570 16.570 16.499 0.071 RESID 46 (A): H 8.810 8.810 8.986 -0.176 RESID 47 (G): N 102.340 102.340 102.250 0.090 RESID 47 (G): C 173.810 173.810 174.332 -0.522 RESID 47 (G): CA 45.350 45.350 45.157 0.193 RESID 47 (G): H 8.130 8.130 8.509 -0.379 RESID 48 (K): N 121.570 121.570 120.407 1.163 RESID 48 (K): HA 4.622 4.622 4.652 -0.030 RESID 48 (K): C 174.700 174.700 175.754 -1.054 RESID 48 (K): CA 54.550 54.550 54.667 -0.117 RESID 48 (K): CB 34.530 34.530 34.485 0.045 RESID 48 (K): H 7.980 7.980 7.859 0.121 RESID 49 (Q): N 122.410 122.410 121.067 1.343 RESID 49 (Q): HA 4.560 4.560 4.466 0.094 RESID 49 (Q): C 175.670 175.670 175.993 -0.323 RESID 49 (Q): CA 55.740 55.740 56.008 -0.267 RESID 49 (Q): CB 29.000 29.000 29.385 -0.385 RESID 49 (Q): H 8.600 8.600 8.514 0.086 RESID 50 (L): N 125.520 125.520 125.524 -0.004 RESID 50 (L): HA 4.090 4.090 4.233 -0.143 RESID 50 (L): C 176.660 176.660 175.644 1.016 RESID 50 (L): CA 54.240 54.240 53.895 0.345 RESID 50 (L): CB 41.570 41.570 42.463 -0.893 RESID 50 (L): H 8.530 8.530 8.780 -0.250 RESID 51 (E): N 122.940 122.940 123.216 -0.276 RESID 51 (E): HA 4.488 4.488 4.572 -0.084 RESID 51 (E): C 175.870 175.870 176.478 -0.608 RESID 51 (E): CA 55.960 55.960 55.279 0.681 RESID 51 (E): CB 31.570 31.570 33.050 -1.480 RESID 51 (E): H 8.400 8.400 8.294 0.106 RESID 52 (D): N 120.030 120.030 123.539 -3.509 RESID 52 (D): HA 4.359 4.359 4.633 -0.274 RESID 52 (D): C 177.330 177.330 177.939 -0.609 RESID 52 (D): CA 56.960 56.960 56.260 0.700 RESID 52 (D): CB 40.850 40.850 40.993 -0.143 RESID 52 (D): H 8.160 8.160 8.802 -0.642 RESID 53 (G): N 106.660 106.660 106.105 0.555 RESID 53 (G): C 174.870 174.870 174.976 -0.106 RESID 53 (G): CA 45.170 45.170 45.193 -0.023 RESID 53 (G): H 9.390 9.390 8.285 1.105 RESID 54 (R): N 119.050 119.050 120.149 -1.099 RESID 54 (R): HA 4.695 4.695 4.438 0.257 RESID 54 (R): C 175.350 175.350 176.039 -0.689 RESID 54 (R): CA 54.390 54.390 55.456 -1.066 RESID 54 (R): CB 32.650 32.650 31.357 1.293 RESID 54 (R): H 7.460 7.460 7.352 0.108 RESID 55 (T): N 108.400 108.400 112.286 -3.886 RESID 55 (T): HA 5.240 5.240 4.790 0.450 RESID 55 (T): C 176.560 176.560 175.703 0.857 RESID 55 (T): CA 59.690 59.690 61.018 -1.328 RESID 55 (T): CB 72.260 72.260 71.162 1.098 RESID 55 (T): H 8.730 8.730 8.603 0.127 RESID 56 (L): N 117.920 117.920 122.177 -4.257 RESID 56 (L): HA 4.060 4.060 4.057 0.003 RESID 56 (L): C 180.810 180.810 178.549 2.261 RESID 56 (L): CA 58.710 58.710 58.041 0.669 RESID 56 (L): CB 40.370 40.370 41.923 -1.554 RESID 56 (L): H 8.140 8.140 8.691 -0.551 RESID 57 (S): N 113.330 113.330 114.195 -0.865 RESID 57 (S): HA 4.370 4.370 4.049 0.321 RESID 57 (S): C 178.310 178.310 176.846 1.464 RESID 57 (S): CA 61.080 61.080 61.411 -0.331 RESID 57 (S): CB 62.530 62.530 62.697 -0.167 RESID 57 (S): H 8.470 8.470 7.820 0.650 RESID 58 (D): N 124.190 124.190 121.153 3.037 RESID 58 (D): HA 4.296 4.296 4.309 -0.013 RESID 58 (D): C 177.400 177.400 177.066 0.334 RESID 58 (D): CA 57.180 57.180 56.841 0.339 RESID 58 (D): CB 40.100 40.100 40.432 -0.332 RESID 58 (D): H 7.930 7.930 7.843 0.087 RESID 59 (Y): N 115.510 115.510 115.391 0.119 RESID 59 (Y): HA 4.670 4.670 4.620 0.050 RESID 59 (Y): C 174.700 174.700 175.016 -0.316 RESID 59 (Y): CA 58.250 58.250 57.746 0.504 RESID 59 (Y): CB 40.070 40.070 38.098 1.972 RESID 59 (Y): H 7.250 7.250 7.278 -0.028 RESID 60 (N): N 115.900 115.900 114.481 1.419 RESID 60 (N): HA 4.355 4.355 4.334 0.021 RESID 60 (N): C 174.340 174.340 174.619 -0.279 RESID 60 (N): CA 54.120 54.120 54.028 0.092 RESID 60 (N): CB 37.410 37.410 37.056 0.354 RESID 60 (N): H 8.150 8.150 7.799 0.351 RESID 61 (I): N 118.600 118.600 119.501 -0.901 RESID 61 (I): HA 3.393 3.393 3.760 -0.367 RESID 61 (I): C 174.610 174.610 176.110 -1.500 RESID 61 (I): CA 62.420 62.420 60.420 2.000 RESID 61 (I): CB 36.740 36.740 36.149 0.591 RESID 61 (I): H 7.250 7.250 7.413 -0.163 RESID 62 (Q): N 124.740 124.740 125.995 -1.255 RESID 62 (Q): HA 4.506 4.506 4.665 -0.159 RESID 62 (Q): C 175.970 175.970 175.974 -0.004 RESID 62 (Q): CA 53.660 53.660 54.174 -0.514 RESID 62 (Q): CB 31.650 31.650 31.420 0.230 RESID 62 (Q): H 7.610 7.610 7.974 -0.364 RESID 63 (K): N 120.300 120.300 121.581 -1.281 RESID 63 (K): HA 4.001 4.001 3.862 0.139 RESID 63 (K): C 175.810 175.810 176.981 -1.171 RESID 63 (K): CA 57.790 57.790 57.882 -0.091 RESID 63 (K): CB 32.650 32.650 31.927 0.723 RESID 63 (K): H 8.490 8.490 8.797 -0.307 RESID 64 (E): N 113.950 113.950 119.383 -5.433 RESID 64 (E): HA 3.465 3.465 3.521 -0.056 RESID 64 (E): C 175.250 175.250 176.107 -0.857 RESID 64 (E): CA 57.890 57.890 57.861 0.029 RESID 64 (E): CB 25.900 25.900 28.468 -2.568 RESID 64 (E): H 9.280 9.280 8.427 0.853 RESID 65 (S): N 114.730 114.730 114.192 0.538 RESID 65 (S): HA 4.640 4.640 4.558 0.082 RESID 65 (S): C 172.160 172.160 174.298 -2.138 RESID 65 (S): CA 60.890 60.890 60.113 0.777 RESID 65 (S): CB 64.910 64.910 64.370 0.540 RESID 65 (S): H 7.670 7.670 7.657 0.013 RESID 66 (T): N 117.110 117.110 119.812 -2.702 RESID 66 (T): HA 5.270 5.270 5.048 0.222 RESID 66 (T): C 173.950 173.950 174.184 -0.234 RESID 66 (T): CA 62.340 62.340 61.998 0.342 RESID 66 (T): CB 70.080 70.080 70.075 0.005 RESID 66 (T): H 8.730 8.730 8.487 0.243 RESID 67 (L): N 127.110 127.110 128.731 -1.621 RESID 67 (L): HA 5.060 5.060 4.734 0.326 RESID 67 (L): C 175.770 175.770 175.547 0.223 RESID 67 (L): CA 53.900 53.900 53.927 -0.027 RESID 67 (L): CB 44.260 44.260 43.851 0.409 RESID 67 (L): H 9.410 9.410 9.047 0.363 RESID 68 (H): N 118.380 118.380 122.489 -4.109 RESID 68 (H): HA 5.240 5.240 5.380 -0.140 RESID 68 (H): C 173.150 173.150 173.761 -0.611 RESID 68 (H): CA 55.000 55.000 55.073 -0.073 RESID 68 (H): CB 30.530 30.530 32.745 -2.215 RESID 68 (H): H 9.230 9.230 9.002 0.228 RESID 69 (L): N 124.460 124.460 127.168 -2.708 RESID 69 (L): HA 5.190 5.190 5.336 -0.146 RESID 69 (L): C 175.270 175.270 175.034 0.236 RESID 69 (L): CA 53.890 53.890 53.925 -0.035 RESID 69 (L): CB 44.380 44.380 44.965 -0.585 RESID 69 (L): H 8.340 8.340 7.637 0.703 RESID 70 (V): N 126.940 126.940 126.118 0.822 RESID 70 (V): HA 4.350 4.350 4.468 -0.118 RESID 70 (V): C 174.000 174.000 174.399 -0.399 RESID 70 (V): CA 60.800 60.800 60.229 0.571 RESID 70 (V): CB 34.910 34.910 35.285 -0.375 RESID 70 (V): H 9.200 9.200 9.284 -0.084 RESID 71 (L): N 123.130 123.130 123.678 -0.548 RESID 71 (L): HA 5.060 5.060 5.108 -0.048 RESID 71 (L): C 177.830 177.830 176.827 1.003 RESID 71 (L): CA 53.940 53.940 53.206 0.734 RESID 71 (L): CB 42.850 42.850 45.044 -2.194 RESID 71 (L): H 8.120 8.120 8.525 -0.405 RESID 72 (R): N 123.490 123.490 123.177 0.313 RESID 72 (R): HA 4.301 4.301 4.879 -0.578 RESID 72 (R): C 175.350 175.350 174.401 0.949 RESID 72 (R): CA 55.610 55.610 55.098 0.512 RESID 72 (R): CB 31.350 31.350 33.209 -1.859 RESID 72 (R): H 8.580 8.580 8.420 0.160 N HA C CA CB H RESID 3 (I): -0.786 0.042 -1.147 -0.042 0.338 -0.317 RESID 4 (F): -0.493 0.124 0.382 -0.469 -0.430 0.673 RESID 5 (V): -2.515 0.037 0.083 -0.622 1.224 0.042 RESID 6 (K): -2.199 0.481 1.079 -0.088 0.230 -0.055 RESID 7 (T): -2.253 0.553 0.631 0.168 0.413 0.382 RESID 8 (L): 0.133 0.129 0.899 -0.165 0.002 0.296 RESID 9 (T): -1.325 0.117 0.075 -0.443 -0.303 -0.055 RESID 10 (G): -2.230 ----- -0.035 0.755 ----- 0.157 RESID 11 (K): 0.358 -0.040 0.402 -0.300 -0.288 -0.474 RESID 12 (T): 3.689 -0.270 0.810 1.074 -1.895 0.431 RESID 13 (I): 1.671 0.130 0.828 -1.108 -1.548 0.660 RESID 14 (T): -1.415 -0.194 -0.224 -0.309 0.153 0.209 RESID 15 (L): -2.382 0.023 -0.508 -0.795 2.165 -0.179 RESID 16 (E): -0.915 -0.073 -0.409 -0.582 -0.655 -0.442 RESID 17 (V): -3.497 0.118 0.098 -1.011 1.195 0.029 RESID 18 (E): 0.028 0.296 0.924 -0.052 -0.301 0.248 RESID 19 (P): ----- -0.110 -2.284 0.004 0.025 ----- RESID 20 (S): -5.069 0.046 0.054 -1.627 0.467 -0.926 RESID 21 (D): -0.739 -0.035 0.278 0.832 -0.937 -0.054 RESID 22 (T): -4.008 0.102 0.752 -1.610 0.652 -0.386 RESID 23 (I): -1.940 -0.096 1.426 -0.149 -2.025 -0.584 RESID 24 (E): -0.116 0.050 -0.143 0.083 -1.181 1.499 RESID 25 (N): 3.685 -0.019 0.235 0.337 -0.019 0.435 RESID 26 (V): 0.671 -0.212 -0.028 0.951 -0.853 -0.067 RESID 27 (K): -0.852 0.260 1.633 0.012 1.387 0.321 RESID 28 (A): 1.119 0.004 1.171 0.524 -0.486 -0.267 RESID 29 (K): 0.203 0.233 1.578 0.295 1.026 0.474 RESID 30 (I): 1.549 -0.058 0.787 0.963 -0.884 0.523 RESID 31 (Q): 2.791 -0.222 0.611 1.010 -0.806 0.149 RESID 32 (D): 1.032 -0.039 -0.600 0.634 -0.237 0.130 RESID 33 (K): -2.813 -0.019 0.315 0.532 0.214 0.010 RESID 34 (E): -3.166 0.090 1.103 -0.624 1.468 0.871 RESID 35 (G): -1.064 ----- -0.887 -0.181 ----- 0.374 RESID 36 (I): 0.753 0.063 -0.760 0.346 3.290 -1.607 RESID 37 (P): ----- -0.396 -0.038 0.498 0.423 ----- RESID 38 (P): ----- -0.090 0.095 1.041 1.160 ----- RESID 39 (D): -4.610 0.162 -1.425 -2.225 -0.242 -0.070 RESID 40 (Q): 1.265 0.124 -1.064 -0.280 0.838 -0.267 RESID 41 (Q): -1.792 -0.050 0.492 -0.210 2.272 0.112 RESID 42 (R): -0.389 -0.158 -0.551 0.017 -1.326 -0.324 RESID 43 (L): -1.943 ----- -0.381 -1.363 1.705 -0.042 RESID 44 (I): -0.515 0.067 1.679 -1.518 0.363 -0.146 RESID 45 (F): -3.117 -0.004 -0.333 1.435 1.386 -0.010 RESID 46 (A): 2.396 0.058 -0.862 0.344 0.071 -0.176 RESID 47 (G): 0.090 ----- -0.522 0.193 ----- -0.379 RESID 48 (K): 1.163 -0.030 -1.054 -0.117 0.045 0.121 RESID 49 (Q): 1.343 0.094 -0.323 -0.267 -0.385 0.086 RESID 50 (L): -0.004 -0.143 1.016 0.345 -0.893 -0.250 RESID 51 (E): -0.276 -0.084 -0.608 0.681 -1.480 0.106 RESID 52 (D): -3.509 -0.274 -0.609 0.700 -0.143 -0.642 RESID 53 (G): 0.555 ----- -0.106 -0.023 ----- 1.105 RESID 54 (R): -1.099 0.257 -0.689 -1.066 1.293 0.108 RESID 55 (T): -3.886 0.450 0.857 -1.328 1.098 0.127 RESID 56 (L): -4.257 0.003 2.261 0.669 -1.554 -0.551 RESID 57 (S): -0.865 0.321 1.464 -0.331 -0.167 0.650 RESID 58 (D): 3.037 -0.013 0.334 0.339 -0.332 0.087 RESID 59 (Y): 0.119 0.050 -0.316 0.504 1.972 -0.028 RESID 60 (N): 1.419 0.021 -0.279 0.092 0.354 0.351 RESID 61 (I): -0.901 -0.367 -1.500 2.000 0.591 -0.163 RESID 62 (Q): -1.255 -0.159 -0.004 -0.514 0.230 -0.364 RESID 63 (K): -1.281 0.139 -1.171 -0.091 0.723 -0.307 RESID 64 (E): -5.433 -0.056 -0.857 0.029 -2.568 0.853 RESID 65 (S): 0.538 0.082 -2.138 0.777 0.540 0.013 RESID 66 (T): -2.702 0.222 -0.234 0.342 0.005 0.243 RESID 67 (L): -1.621 0.326 0.223 -0.027 0.409 0.363 RESID 68 (H): -4.109 -0.140 -0.611 -0.073 -2.215 0.228 RESID 69 (L): -2.708 -0.146 0.236 -0.035 -0.585 0.703 RESID 70 (V): 0.822 -0.118 -0.399 0.571 -0.375 -0.084 RESID 71 (L): -0.548 -0.048 1.003 0.734 -2.194 -0.405 RESID 72 (R): 0.313 -0.578 0.949 0.512 -1.859 0.160 DATA CS_STAT_INFO N RMS: 2.208 ppm Count: 68 Average Difference: 0.812 +/- 2.069 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 74 Average Difference: -0.043 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.892 ppm Count: 71 Average Difference: -0.058 +/- 0.897 ppm DATA CS_STAT_INFO CA RMS: 0.762 ppm Count: 71 Average Difference: -0.022 +/- 0.767 ppm DATA CS_STAT_INFO CB RMS: 1.152 ppm Count: 67 Average Difference: -0.015 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 68 Average Difference: -0.058 +/- 0.469 ppm ############################################################################ For conformer 148: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 126.092 -2.872 RESID 2 (Q): HA 5.249 5.249 5.026 0.223 RESID 2 (Q): C 175.920 175.920 174.896 1.024 RESID 2 (Q): CA 55.080 55.080 55.897 -0.817 RESID 2 (Q): CB 30.760 30.760 29.969 0.791 RESID 2 (Q): H 8.900 8.900 8.535 0.365 RESID 3 (I): N 115.340 115.340 117.733 -2.393 RESID 3 (I): HA 4.213 4.213 4.169 0.044 RESID 3 (I): C 172.450 172.450 173.348 -0.898 RESID 3 (I): CA 59.570 59.570 59.471 0.099 RESID 3 (I): CB 42.210 42.210 41.608 0.602 RESID 3 (I): H 8.320 8.320 8.250 0.070 RESID 4 (F): N 118.110 118.110 120.559 -2.449 RESID 4 (F): HA 5.630 5.630 5.411 0.219 RESID 4 (F): C 175.320 175.320 175.062 0.258 RESID 4 (F): CA 55.210 55.210 55.454 -0.244 RESID 4 (F): CB 41.480 41.480 41.899 -0.419 RESID 4 (F): H 8.610 8.610 8.655 -0.045 RESID 5 (V): N 121.000 121.000 122.520 -1.520 RESID 5 (V): HA 4.725 4.725 4.799 -0.074 RESID 5 (V): C 174.870 174.870 174.548 0.322 RESID 5 (V): CA 60.620 60.620 60.914 -0.294 RESID 5 (V): CB 34.230 34.230 34.855 -0.625 RESID 5 (V): H 9.300 9.300 8.594 0.706 RESID 6 (K): N 127.520 127.520 129.519 -1.999 RESID 6 (K): HA 5.367 5.367 4.837 0.530 RESID 6 (K): C 177.140 177.140 176.365 0.775 RESID 6 (K): CA 54.520 54.520 54.551 -0.031 RESID 6 (K): CB 35.050 35.050 33.920 1.130 RESID 6 (K): H 8.820 8.820 8.939 -0.119 RESID 7 (T): N 115.400 115.400 117.763 -2.363 RESID 7 (T): HA 4.970 4.970 4.500 0.470 RESID 7 (T): C 176.910 176.910 174.584 2.326 RESID 7 (T): CA 60.470 60.470 60.098 0.372 RESID 7 (T): CB 70.630 70.630 70.555 0.075 RESID 7 (T): H 8.730 8.730 8.159 0.571 RESID 8 (L): N 121.330 121.330 119.978 1.352 RESID 8 (L): HA 4.310 4.310 4.310 0.000 RESID 8 (L): C 178.800 178.800 178.468 0.332 RESID 8 (L): CA 57.580 57.580 57.823 -0.243 RESID 8 (L): CB 41.970 41.970 42.195 -0.225 RESID 8 (L): H 9.100 9.100 8.478 0.622 RESID 9 (T): N 105.590 105.590 107.099 -1.509 RESID 9 (T): HA 4.428 4.428 4.200 0.228 RESID 9 (T): C 175.520 175.520 175.304 0.216 RESID 9 (T): CA 61.400 61.400 62.950 -1.550 RESID 9 (T): CB 69.140 69.140 69.079 0.062 RESID 9 (T): H 7.630 7.630 7.982 -0.352 RESID 10 (G): N 108.890 108.890 110.987 -2.097 RESID 10 (G): C 174.070 174.070 174.278 -0.208 RESID 10 (G): CA 45.460 45.460 44.846 0.614 RESID 10 (G): H 7.810 7.810 7.429 0.381 RESID 11 (K): N 121.600 121.600 122.994 -1.394 RESID 11 (K): HA 4.361 4.361 4.167 0.194 RESID 11 (K): C 175.940 175.940 175.722 0.218 RESID 11 (K): CA 56.280 56.280 57.131 -0.851 RESID 11 (K): CB 33.200 33.200 32.766 0.435 RESID 11 (K): H 7.280 7.280 8.006 -0.726 RESID 12 (T): N 120.440 120.440 117.588 2.852 RESID 12 (T): HA 5.046 5.046 4.824 0.222 RESID 12 (T): C 174.320 174.320 174.506 -0.186 RESID 12 (T): CA 62.390 62.390 62.612 -0.222 RESID 12 (T): CB 69.910 69.910 69.232 0.678 RESID 12 (T): H 8.650 8.650 8.346 0.304 RESID 13 (I): N 127.110 127.110 128.984 -1.874 RESID 13 (I): HA 4.544 4.544 4.322 0.222 RESID 13 (I): C 175.220 175.220 175.595 -0.375 RESID 13 (I): CA 59.980 59.980 60.820 -0.840 RESID 13 (I): CB 40.950 40.950 39.002 1.948 RESID 13 (I): H 9.450 9.450 8.855 0.595 RESID 14 (T): N 121.520 121.520 125.066 -3.546 RESID 14 (T): HA 4.964 4.964 4.619 0.345 RESID 14 (T): C 173.790 173.790 174.184 -0.394 RESID 14 (T): CA 61.940 61.940 62.919 -0.979 RESID 14 (T): CB 69.650 69.650 68.791 0.859 RESID 14 (T): H 8.710 8.710 8.810 -0.100 RESID 15 (L): N 124.800 124.800 128.066 -3.266 RESID 15 (L): HA 4.780 4.780 4.553 0.227 RESID 15 (L): C 174.670 174.670 175.627 -0.957 RESID 15 (L): CA 52.830 52.830 54.257 -1.427 RESID 15 (L): CB 47.070 47.070 43.045 4.025 RESID 15 (L): H 8.710 8.710 8.362 0.348 RESID 16 (E): N 122.160 122.160 123.490 -1.330 RESID 16 (E): HA 4.917 4.917 5.068 -0.151 RESID 16 (E): C 175.860 175.860 176.032 -0.172 RESID 16 (E): CA 54.820 54.820 55.177 -0.357 RESID 16 (E): CB 29.450 29.450 30.116 -0.666 RESID 16 (E): H 8.140 8.140 8.702 -0.562 RESID 17 (V): N 117.210 117.210 118.380 -1.170 RESID 17 (V): HA 4.714 4.714 4.681 0.033 RESID 17 (V): C 174.160 174.160 174.305 -0.145 RESID 17 (V): CA 58.430 58.430 59.420 -0.990 RESID 17 (V): CB 36.400 36.400 35.772 0.628 RESID 17 (V): H 8.900 8.900 8.770 0.130 RESID 18 (E): N 118.990 118.990 121.733 -2.743 RESID 18 (E): HA 5.079 5.079 4.936 0.143 RESID 18 (E): C 176.160 176.160 175.687 0.473 RESID 18 (E): CA 52.720 52.720 52.037 0.683 RESID 18 (E): CB 30.310 30.310 32.518 -2.208 RESID 18 (E): H 8.640 8.640 9.103 -0.463 RESID 19 (P): HA 4.141 4.141 4.141 -0.000 RESID 19 (P): C 175.310 175.310 178.006 -2.696 RESID 19 (P): CA 65.470 65.470 65.782 -0.312 RESID 19 (P): CB 31.950 31.950 31.905 0.045 RESID 20 (S): N 103.400 103.400 111.259 -7.859 RESID 20 (S): HA 4.370 4.370 4.185 0.185 RESID 20 (S): C 174.660 174.660 174.489 0.171 RESID 20 (S): CA 57.400 57.400 59.825 -2.425 RESID 20 (S): CB 63.370 63.370 62.831 0.539 RESID 20 (S): H 7.040 7.040 8.322 -1.282 RESID 21 (D): N 123.480 123.480 122.370 1.110 RESID 21 (D): HA 4.695 4.695 4.740 -0.045 RESID 21 (D): C 176.360 176.360 176.005 0.355 RESID 21 (D): CA 55.700 55.700 55.008 0.692 RESID 21 (D): CB 40.800 40.800 41.749 -0.949 RESID 21 (D): H 8.030 8.030 7.900 0.130 RESID 22 (T): N 108.800 108.800 113.372 -4.572 RESID 22 (T): HA 4.920 4.920 4.595 0.325 RESID 22 (T): C 176.750 176.750 175.975 0.775 RESID 22 (T): CA 59.690 59.690 61.132 -1.442 RESID 22 (T): CB 71.200 71.200 70.462 0.738 RESID 22 (T): H 7.900 7.900 8.295 -0.395 RESID 23 (I): N 121.190 121.190 120.986 0.204 RESID 23 (I): HA 3.657 3.657 3.838 -0.181 RESID 23 (I): C 179.040 179.040 177.891 1.149 RESID 23 (I): CA 62.260 62.260 62.547 -0.287 RESID 23 (I): CB 34.350 34.350 36.002 -1.652 RESID 23 (I): H 8.560 8.560 8.292 0.268 RESID 24 (E): N 120.830 120.830 119.404 1.426 RESID 24 (E): HA 3.917 3.917 3.895 0.022 RESID 24 (E): C 178.640 178.640 178.568 0.072 RESID 24 (E): CA 60.220 60.220 59.624 0.596 RESID 24 (E): CB 28.280 28.280 28.276 0.004 RESID 24 (E): H 9.760 9.760 8.033 1.727 RESID 25 (N): N 120.570 120.570 118.856 1.714 RESID 25 (N): HA 4.525 4.525 4.555 -0.030 RESID 25 (N): C 178.380 178.380 177.786 0.594 RESID 25 (N): CA 56.060 56.060 55.848 0.212 RESID 25 (N): CB 38.450 38.450 38.602 -0.152 RESID 25 (N): H 7.920 7.920 7.484 0.436 RESID 26 (V): N 121.710 121.710 120.792 0.918 RESID 26 (V): HA 3.397 3.397 3.577 -0.180 RESID 26 (V): C 177.950 177.950 177.897 0.053 RESID 26 (V): CA 67.660 67.660 66.605 1.055 RESID 26 (V): CB 30.840 30.840 31.360 -0.520 RESID 26 (V): H 8.070 8.070 7.710 0.360 RESID 27 (K): N 118.860 118.860 118.862 -0.002 RESID 27 (K): HA 4.580 4.580 4.224 0.356 RESID 27 (K): C 180.550 180.550 179.170 1.380 RESID 27 (K): CA 59.250 59.250 59.441 -0.191 RESID 27 (K): CB 33.730 33.730 32.174 1.556 RESID 27 (K): H 8.560 8.560 8.187 0.373 RESID 28 (A): N 123.440 123.440 121.902 1.538 RESID 28 (A): HA 4.160 4.160 3.995 0.165 RESID 28 (A): C 180.300 180.300 179.154 1.146 RESID 28 (A): CA 55.370 55.370 55.190 0.180 RESID 28 (A): CB 17.710 17.710 18.341 -0.631 RESID 28 (A): H 8.060 8.060 7.840 0.220 RESID 29 (K): N 119.940 119.940 118.287 1.653 RESID 29 (K): HA 4.207 4.207 4.094 0.113 RESID 29 (K): C 180.320 180.320 179.228 1.092 RESID 29 (K): CA 59.650 59.650 59.020 0.630 RESID 29 (K): CB 33.290 33.290 32.259 1.031 RESID 29 (K): H 7.850 7.850 7.406 0.444 RESID 30 (I): N 121.080 121.080 120.757 0.323 RESID 30 (I): HA 3.507 3.507 3.620 -0.113 RESID 30 (I): C 178.310 178.310 177.290 1.020 RESID 30 (I): CA 66.150 66.150 65.335 0.814 RESID 30 (I): CB 36.800 36.800 37.306 -0.506 RESID 30 (I): H 8.280 8.280 7.521 0.759 RESID 31 (Q): N 123.490 123.490 119.687 3.803 RESID 31 (Q): HA 3.829 3.829 4.006 -0.177 RESID 31 (Q): C 178.890 178.890 178.247 0.643 RESID 31 (Q): CA 60.000 60.000 59.102 0.898 RESID 31 (Q): CB 27.720 27.720 28.468 -0.748 RESID 31 (Q): H 8.580 8.580 7.789 0.791 RESID 32 (D): N 119.360 119.360 118.751 0.609 RESID 32 (D): HA 4.354 4.354 4.390 -0.036 RESID 32 (D): C 177.250 177.250 177.662 -0.412 RESID 32 (D): CA 57.190 57.190 56.773 0.417 RESID 32 (D): CB 40.580 40.580 40.866 -0.286 RESID 32 (D): H 8.010 8.010 8.154 -0.144 RESID 33 (K): N 115.130 115.130 117.652 -2.522 RESID 33 (K): HA 4.337 4.337 4.376 -0.039 RESID 33 (K): C 177.870 177.870 178.239 -0.369 RESID 33 (K): CA 58.050 58.050 57.507 0.543 RESID 33 (K): CB 34.170 34.170 34.410 -0.240 RESID 33 (K): H 7.430 7.430 7.486 -0.056 RESID 34 (E): N 113.870 113.870 116.777 -2.907 RESID 34 (E): HA 4.625 4.625 4.413 0.212 RESID 34 (E): C 177.840 177.840 177.073 0.767 RESID 34 (E): CA 55.170 55.170 56.854 -1.684 RESID 34 (E): CB 32.660 32.660 30.699 1.961 RESID 34 (E): H 8.740 8.740 8.226 0.514 RESID 35 (G): N 108.650 108.650 108.090 0.560 RESID 35 (G): C 173.960 173.960 174.388 -0.428 RESID 35 (G): CA 46.080 46.080 45.295 0.785 RESID 35 (G): H 8.530 8.530 7.771 0.759 RESID 36 (I): N 119.880 119.880 122.504 -2.624 RESID 36 (I): HA 4.445 4.445 4.329 0.116 RESID 36 (I): C 173.590 173.590 174.486 -0.896 RESID 36 (I): CA 57.750 57.750 58.096 -0.346 RESID 36 (I): CB 40.580 40.580 38.183 2.397 RESID 36 (I): H 6.150 6.150 7.619 -1.469 RESID 37 (P): HA 4.634 4.634 4.758 -0.124 RESID 37 (P): C 176.940 176.940 176.717 0.223 RESID 37 (P): CA 61.660 61.660 61.687 -0.027 RESID 37 (P): CB 31.850 31.850 31.309 0.541 RESID 38 (P): HA 4.117 4.117 4.163 -0.046 RESID 38 (P): C 178.320 178.320 178.418 -0.098 RESID 38 (P): CA 66.260 66.260 65.562 0.698 RESID 38 (P): CB 32.890 32.890 31.521 1.369 RESID 39 (D): N 113.380 113.380 116.693 -3.313 RESID 39 (D): HA 4.430 4.430 4.316 0.115 RESID 39 (D): C 177.090 177.090 177.411 -0.321 RESID 39 (D): CA 55.640 55.640 56.805 -1.165 RESID 39 (D): CB 39.540 39.540 39.943 -0.403 RESID 39 (D): H 8.550 8.550 8.644 -0.094 RESID 40 (Q): N 116.780 116.780 117.222 -0.442 RESID 40 (Q): HA 4.464 4.464 4.237 0.227 RESID 40 (Q): C 175.380 175.380 176.685 -1.305 RESID 40 (Q): CA 55.640 55.640 57.179 -1.539 RESID 40 (Q): CB 30.140 30.140 29.164 0.976 RESID 40 (Q): H 7.820 7.820 7.727 0.093 RESID 41 (Q): N 117.720 117.720 119.768 -2.048 RESID 41 (Q): HA 4.244 4.244 4.173 0.071 RESID 41 (Q): C 176.300 176.300 175.330 0.970 RESID 41 (Q): CA 56.470 56.470 56.664 -0.194 RESID 41 (Q): CB 31.650 31.650 28.783 2.867 RESID 41 (Q): H 7.480 7.480 7.451 0.029 RESID 42 (R): N 122.680 122.680 123.560 -0.880 RESID 42 (R): HA 4.500 4.500 4.616 -0.116 RESID 42 (R): C 174.050 174.050 174.841 -0.791 RESID 42 (R): CA 55.050 55.050 55.004 0.046 RESID 42 (R): CB 31.750 31.750 32.794 -1.044 RESID 42 (R): H 8.530 8.530 8.043 0.487 RESID 43 (L): N 124.040 124.040 122.667 1.373 RESID 43 (L): C 175.290 175.290 176.117 -0.827 RESID 43 (L): CA 52.980 52.980 53.651 -0.671 RESID 43 (L): CB 45.790 45.790 45.029 0.761 RESID 43 (L): H 8.820 8.820 8.544 0.276 RESID 44 (I): N 121.920 121.920 121.103 0.817 RESID 44 (I): HA 4.992 4.992 5.091 -0.099 RESID 44 (I): C 176.060 176.060 174.358 1.702 RESID 44 (I): CA 58.980 58.980 59.931 -0.951 RESID 44 (I): CB 41.420 41.420 41.851 -0.431 RESID 44 (I): H 9.030 9.030 8.585 0.445 RESID 45 (F): N 125.390 125.390 126.949 -1.559 RESID 45 (F): HA 5.045 5.045 5.000 0.045 RESID 45 (F): C 174.470 174.470 174.440 0.030 RESID 45 (F): CA 57.020 57.020 56.561 0.459 RESID 45 (F): CB 43.760 43.760 42.864 0.896 RESID 45 (F): H 8.830 8.830 9.104 -0.274 RESID 46 (A): N 132.200 132.200 129.290 2.910 RESID 46 (A): HA 3.690 3.690 3.638 0.052 RESID 46 (A): C 177.290 177.290 177.790 -0.500 RESID 46 (A): CA 52.540 52.540 52.589 -0.049 RESID 46 (A): CB 16.570 16.570 16.628 -0.058 RESID 46 (A): H 8.810 8.810 8.974 -0.164 RESID 47 (G): N 102.340 102.340 103.274 -0.934 RESID 47 (G): C 173.810 173.810 174.119 -0.309 RESID 47 (G): CA 45.350 45.350 45.100 0.250 RESID 47 (G): H 8.130 8.130 8.225 -0.095 RESID 48 (K): N 121.570 121.570 120.255 1.315 RESID 48 (K): HA 4.622 4.622 4.758 -0.136 RESID 48 (K): C 174.700 174.700 174.766 -0.066 RESID 48 (K): CA 54.550 54.550 54.549 0.001 RESID 48 (K): CB 34.530 34.530 35.628 -1.098 RESID 48 (K): H 7.980 7.980 7.754 0.226 RESID 49 (Q): N 122.410 122.410 125.530 -3.120 RESID 49 (Q): HA 4.560 4.560 4.682 -0.122 RESID 49 (Q): C 175.670 175.670 175.800 -0.130 RESID 49 (Q): CA 55.740 55.740 56.036 -0.296 RESID 49 (Q): CB 29.000 29.000 29.527 -0.527 RESID 49 (Q): H 8.600 8.600 8.617 -0.017 RESID 50 (L): N 125.520 125.520 128.258 -2.738 RESID 50 (L): HA 4.090 4.090 4.090 0.000 RESID 50 (L): C 176.660 176.660 176.436 0.224 RESID 50 (L): CA 54.240 54.240 54.275 -0.035 RESID 50 (L): CB 41.570 41.570 40.823 0.747 RESID 50 (L): H 8.530 8.530 8.257 0.273 RESID 51 (E): N 122.940 122.940 125.574 -2.634 RESID 51 (E): HA 4.488 4.488 4.091 0.397 RESID 51 (E): C 175.870 175.870 177.293 -1.423 RESID 51 (E): CA 55.960 55.960 57.751 -1.790 RESID 51 (E): CB 31.570 31.570 30.334 1.236 RESID 51 (E): H 8.400 8.400 8.234 0.166 RESID 52 (D): N 120.030 120.030 122.055 -2.025 RESID 52 (D): HA 4.359 4.359 4.509 -0.150 RESID 52 (D): C 177.330 177.330 176.895 0.435 RESID 52 (D): CA 56.960 56.960 56.280 0.680 RESID 52 (D): CB 40.850 40.850 41.011 -0.161 RESID 52 (D): H 8.160 8.160 8.724 -0.564 RESID 53 (G): N 106.660 106.660 104.699 1.961 RESID 53 (G): C 174.870 174.870 174.082 0.788 RESID 53 (G): CA 45.170 45.170 44.428 0.742 RESID 53 (G): H 9.390 9.390 8.295 1.095 RESID 54 (R): N 119.050 119.050 120.502 -1.452 RESID 54 (R): HA 4.695 4.695 4.704 -0.009 RESID 54 (R): C 175.350 175.350 175.699 -0.349 RESID 54 (R): CA 54.390 54.390 54.986 -0.597 RESID 54 (R): CB 32.650 32.650 32.835 -0.185 RESID 54 (R): H 7.460 7.460 7.403 0.057 RESID 55 (T): N 108.400 108.400 112.265 -3.865 RESID 55 (T): HA 5.240 5.240 4.883 0.357 RESID 55 (T): C 176.560 176.560 176.286 0.274 RESID 55 (T): CA 59.690 59.690 60.417 -0.727 RESID 55 (T): CB 72.260 72.260 70.473 1.787 RESID 55 (T): H 8.730 8.730 8.896 -0.166 RESID 56 (L): N 117.920 117.920 119.329 -1.409 RESID 56 (L): HA 4.060 4.060 4.271 -0.211 RESID 56 (L): C 180.810 180.810 178.837 1.973 RESID 56 (L): CA 58.710 58.710 57.730 0.980 RESID 56 (L): CB 40.370 40.370 41.542 -1.172 RESID 56 (L): H 8.140 8.140 8.255 -0.115 RESID 57 (S): N 113.330 113.330 115.436 -2.106 RESID 57 (S): HA 4.370 4.370 4.240 0.130 RESID 57 (S): C 178.310 178.310 176.705 1.605 RESID 57 (S): CA 61.080 61.080 61.456 -0.376 RESID 57 (S): CB 62.530 62.530 62.569 -0.039 RESID 57 (S): H 8.470 8.470 7.981 0.489 RESID 58 (D): N 124.190 124.190 121.801 2.389 RESID 58 (D): HA 4.296 4.296 4.275 0.021 RESID 58 (D): C 177.400 177.400 177.140 0.260 RESID 58 (D): CA 57.180 57.180 56.881 0.299 RESID 58 (D): CB 40.100 40.100 40.414 -0.314 RESID 58 (D): H 7.930 7.930 7.951 -0.021 RESID 59 (Y): N 115.510 115.510 115.353 0.157 RESID 59 (Y): HA 4.670 4.670 4.673 -0.003 RESID 59 (Y): C 174.700 174.700 174.694 0.006 RESID 59 (Y): CA 58.250 58.250 56.233 2.017 RESID 59 (Y): CB 40.070 40.070 38.510 1.560 RESID 59 (Y): H 7.250 7.250 7.250 -0.000 RESID 60 (N): N 115.900 115.900 117.728 -1.828 RESID 60 (N): HA 4.355 4.355 4.310 0.045 RESID 60 (N): C 174.340 174.340 174.499 -0.159 RESID 60 (N): CA 54.120 54.120 54.160 -0.040 RESID 60 (N): CB 37.410 37.410 38.010 -0.600 RESID 60 (N): H 8.150 8.150 8.171 -0.021 RESID 61 (I): N 118.600 118.600 119.868 -1.268 RESID 61 (I): HA 3.393 3.393 3.934 -0.541 RESID 61 (I): C 174.610 174.610 175.631 -1.021 RESID 61 (I): CA 62.420 62.420 62.071 0.349 RESID 61 (I): CB 36.740 36.740 37.306 -0.566 RESID 61 (I): H 7.250 7.250 8.328 -1.078 RESID 62 (Q): N 124.740 124.740 128.095 -3.355 RESID 62 (Q): HA 4.506 4.506 4.568 -0.062 RESID 62 (Q): C 175.970 175.970 175.653 0.317 RESID 62 (Q): CA 53.660 53.660 54.169 -0.509 RESID 62 (Q): CB 31.650 31.650 29.998 1.652 RESID 62 (Q): H 7.610 7.610 7.955 -0.345 RESID 63 (K): N 120.300 120.300 119.567 0.733 RESID 63 (K): HA 4.001 4.001 4.127 -0.126 RESID 63 (K): C 175.810 175.810 177.222 -1.412 RESID 63 (K): CA 57.790 57.790 57.512 0.278 RESID 63 (K): CB 32.650 32.650 32.196 0.454 RESID 63 (K): H 8.490 8.490 8.559 -0.069 RESID 64 (E): N 113.950 113.950 117.338 -3.388 RESID 64 (E): HA 3.465 3.465 3.628 -0.163 RESID 64 (E): C 175.250 175.250 175.632 -0.382 RESID 64 (E): CA 57.890 57.890 57.675 0.215 RESID 64 (E): CB 25.900 25.900 28.514 -2.614 RESID 64 (E): H 9.280 9.280 8.523 0.757 RESID 65 (S): N 114.730 114.730 114.279 0.451 RESID 65 (S): HA 4.640 4.640 4.468 0.172 RESID 65 (S): C 172.160 172.160 174.159 -1.999 RESID 65 (S): CA 60.890 60.890 60.027 0.863 RESID 65 (S): CB 64.910 64.910 64.222 0.688 RESID 65 (S): H 7.670 7.670 7.528 0.142 RESID 66 (T): N 117.110 117.110 118.535 -1.425 RESID 66 (T): HA 5.270 5.270 5.432 -0.162 RESID 66 (T): C 173.950 173.950 174.085 -0.135 RESID 66 (T): CA 62.340 62.340 61.868 0.472 RESID 66 (T): CB 70.080 70.080 70.875 -0.795 RESID 66 (T): H 8.730 8.730 8.409 0.321 RESID 67 (L): N 127.110 127.110 126.164 0.946 RESID 67 (L): HA 5.060 5.060 5.147 -0.087 RESID 67 (L): C 175.770 175.770 175.392 0.378 RESID 67 (L): CA 53.900 53.900 53.673 0.227 RESID 67 (L): CB 44.260 44.260 44.069 0.191 RESID 67 (L): H 9.410 9.410 8.283 1.127 RESID 68 (H): N 118.380 118.380 122.207 -3.827 RESID 68 (H): HA 5.240 5.240 5.231 0.009 RESID 68 (H): C 173.150 173.150 174.117 -0.967 RESID 68 (H): CA 55.000 55.000 54.158 0.842 RESID 68 (H): CB 30.530 30.530 32.065 -1.535 RESID 68 (H): H 9.230 9.230 9.064 0.166 RESID 69 (L): N 124.460 124.460 129.944 -5.484 RESID 69 (L): HA 5.190 5.190 4.908 0.282 RESID 69 (L): C 175.270 175.270 174.925 0.345 RESID 69 (L): CA 53.890 53.890 53.637 0.253 RESID 69 (L): CB 44.380 44.380 43.266 1.114 RESID 69 (L): H 8.340 8.340 8.160 0.180 RESID 70 (V): N 126.940 126.940 126.922 0.018 RESID 70 (V): HA 4.350 4.350 4.316 0.034 RESID 70 (V): C 174.000 174.000 173.878 0.122 RESID 70 (V): CA 60.800 60.800 60.167 0.633 RESID 70 (V): CB 34.910 34.910 33.894 1.016 RESID 70 (V): H 9.200 9.200 8.102 1.098 RESID 71 (L): N 123.130 123.130 127.480 -4.350 RESID 71 (L): HA 5.060 5.060 4.933 0.127 RESID 71 (L): C 177.830 177.830 177.140 0.690 RESID 71 (L): CA 53.940 53.940 53.284 0.656 RESID 71 (L): CB 42.850 42.850 43.142 -0.292 RESID 71 (L): H 8.120 8.120 8.372 -0.252 RESID 72 (R): N 123.490 123.490 124.594 -1.104 RESID 72 (R): HA 4.301 4.301 4.258 0.043 RESID 72 (R): C 175.350 175.350 175.773 -0.423 RESID 72 (R): CA 55.610 55.610 56.492 -0.881 RESID 72 (R): CB 31.350 31.350 31.077 0.273 RESID 72 (R): H 8.580 8.580 8.211 0.369 N HA C CA CB H RESID 3 (I): -2.393 0.044 -0.898 0.099 0.602 0.070 RESID 4 (F): -2.449 0.219 0.258 -0.244 -0.419 -0.045 RESID 5 (V): -1.520 -0.074 0.322 -0.294 -0.625 0.706 RESID 6 (K): -1.999 0.530 0.775 -0.031 1.130 -0.119 RESID 7 (T): -2.363 0.470 2.326 0.372 0.075 0.571 RESID 8 (L): 1.352 0.000 0.332 -0.243 -0.225 0.622 RESID 9 (T): -1.509 0.228 0.216 -1.550 0.062 -0.352 RESID 10 (G): -2.097 ----- -0.208 0.614 ----- 0.381 RESID 11 (K): -1.394 0.194 0.218 -0.851 0.435 -0.726 RESID 12 (T): 2.852 0.222 -0.186 -0.222 0.678 0.304 RESID 13 (I): -1.874 0.222 -0.375 -0.840 1.948 0.595 RESID 14 (T): -3.546 0.345 -0.394 -0.979 0.859 -0.100 RESID 15 (L): -3.266 0.227 -0.957 -1.427 4.025 0.348 RESID 16 (E): -1.330 -0.151 -0.172 -0.357 -0.666 -0.562 RESID 17 (V): -1.170 0.033 -0.145 -0.990 0.628 0.130 RESID 18 (E): -2.743 0.143 0.473 0.683 -2.208 -0.463 RESID 19 (P): ----- -0.000 -2.696 -0.312 0.045 ----- RESID 20 (S): -7.859 0.185 0.171 -2.425 0.539 -1.282 RESID 21 (D): 1.110 -0.045 0.355 0.692 -0.949 0.130 RESID 22 (T): -4.572 0.325 0.775 -1.442 0.738 -0.395 RESID 23 (I): 0.204 -0.181 1.149 -0.287 -1.652 0.268 RESID 24 (E): 1.426 0.022 0.072 0.596 0.004 1.727 RESID 25 (N): 1.714 -0.030 0.594 0.212 -0.152 0.436 RESID 26 (V): 0.918 -0.180 0.053 1.055 -0.520 0.360 RESID 27 (K): -0.002 0.356 1.380 -0.191 1.556 0.373 RESID 28 (A): 1.538 0.165 1.146 0.180 -0.631 0.220 RESID 29 (K): 1.653 0.113 1.092 0.630 1.031 0.444 RESID 30 (I): 0.323 -0.113 1.020 0.814 -0.506 0.759 RESID 31 (Q): 3.803 -0.177 0.643 0.898 -0.748 0.791 RESID 32 (D): 0.609 -0.036 -0.412 0.417 -0.286 -0.144 RESID 33 (K): -2.522 -0.039 -0.369 0.543 -0.240 -0.056 RESID 34 (E): -2.907 0.212 0.767 -1.684 1.961 0.514 RESID 35 (G): 0.560 ----- -0.428 0.785 ----- 0.759 RESID 36 (I): -2.624 0.116 -0.896 -0.346 2.397 -1.469 RESID 37 (P): ----- -0.124 0.223 -0.027 0.541 ----- RESID 38 (P): ----- -0.046 -0.098 0.698 1.369 ----- RESID 39 (D): -3.313 0.115 -0.321 -1.165 -0.403 -0.094 RESID 40 (Q): -0.442 0.227 -1.305 -1.539 0.976 0.093 RESID 41 (Q): -2.048 0.071 0.970 -0.194 2.867 0.029 RESID 42 (R): -0.880 -0.116 -0.791 0.046 -1.044 0.487 RESID 43 (L): 1.373 ----- -0.827 -0.671 0.761 0.276 RESID 44 (I): 0.817 -0.099 1.702 -0.951 -0.431 0.445 RESID 45 (F): -1.559 0.045 0.030 0.459 0.896 -0.274 RESID 46 (A): 2.910 0.052 -0.500 -0.049 -0.058 -0.164 RESID 47 (G): -0.934 ----- -0.309 0.250 ----- -0.095 RESID 48 (K): 1.315 -0.136 -0.066 0.001 -1.098 0.226 RESID 49 (Q): -3.120 -0.122 -0.130 -0.296 -0.527 -0.017 RESID 50 (L): -2.738 0.000 0.224 -0.035 0.747 0.273 RESID 51 (E): -2.634 0.397 -1.423 -1.790 1.236 0.166 RESID 52 (D): -2.025 -0.150 0.435 0.680 -0.161 -0.564 RESID 53 (G): 1.961 ----- 0.788 0.742 ----- 1.095 RESID 54 (R): -1.452 -0.009 -0.349 -0.597 -0.185 0.057 RESID 55 (T): -3.865 0.357 0.274 -0.727 1.787 -0.166 RESID 56 (L): -1.409 -0.211 1.973 0.980 -1.172 -0.115 RESID 57 (S): -2.106 0.130 1.605 -0.376 -0.039 0.489 RESID 58 (D): 2.389 0.021 0.260 0.299 -0.314 -0.021 RESID 59 (Y): 0.157 -0.003 0.006 2.017 1.560 -0.000 RESID 60 (N): -1.828 0.045 -0.159 -0.040 -0.600 -0.021 RESID 61 (I): -1.268 -0.541 -1.021 0.349 -0.566 -1.078 RESID 62 (Q): -3.355 -0.062 0.317 -0.509 1.652 -0.345 RESID 63 (K): 0.733 -0.126 -1.412 0.278 0.454 -0.069 RESID 64 (E): -3.388 -0.163 -0.382 0.215 -2.614 0.757 RESID 65 (S): 0.451 0.172 -1.999 0.863 0.688 0.142 RESID 66 (T): -1.425 -0.162 -0.135 0.472 -0.795 0.321 RESID 67 (L): 0.946 -0.087 0.378 0.227 0.191 1.127 RESID 68 (H): -3.827 0.009 -0.967 0.842 -1.535 0.166 RESID 69 (L): -5.484 0.282 0.345 0.253 1.114 0.180 RESID 70 (V): 0.018 0.034 0.122 0.633 1.016 1.098 RESID 71 (L): -4.350 0.127 0.690 0.656 -0.292 -0.252 RESID 72 (R): -1.104 0.043 -0.423 -0.881 0.273 0.369 DATA CS_STAT_INFO N RMS: 2.454 ppm Count: 68 Average Difference: 1.124 +/- 2.197 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 74 Average Difference: -0.066 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.868 ppm Count: 71 Average Difference: -0.067 +/- 0.871 ppm DATA CS_STAT_INFO CA RMS: 0.807 ppm Count: 71 Average Difference: 0.082 +/- 0.808 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 67 Average Difference: -0.238 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 68 Average Difference: -0.142 +/- 0.533 ppm ############################################################################ For conformer 149: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 124.775 -1.555 RESID 2 (Q): HA 5.249 5.249 5.048 0.201 RESID 2 (Q): C 175.920 175.920 175.050 0.870 RESID 2 (Q): CA 55.080 55.080 55.466 -0.386 RESID 2 (Q): CB 30.760 30.760 30.247 0.513 RESID 2 (Q): H 8.900 8.900 8.541 0.359 RESID 3 (I): N 115.340 115.340 118.709 -3.369 RESID 3 (I): HA 4.213 4.213 4.305 -0.092 RESID 3 (I): C 172.450 172.450 173.482 -1.032 RESID 3 (I): CA 59.570 59.570 58.886 0.684 RESID 3 (I): CB 42.210 42.210 41.392 0.817 RESID 3 (I): H 8.320 8.320 8.793 -0.473 RESID 4 (F): N 118.110 118.110 118.471 -0.361 RESID 4 (F): HA 5.630 5.630 5.053 0.577 RESID 4 (F): C 175.320 175.320 175.018 0.302 RESID 4 (F): CA 55.210 55.210 55.719 -0.509 RESID 4 (F): CB 41.480 41.480 41.861 -0.381 RESID 4 (F): H 8.610 8.610 8.365 0.245 RESID 5 (V): N 121.000 121.000 120.902 0.098 RESID 5 (V): HA 4.725 4.725 4.975 -0.250 RESID 5 (V): C 174.870 174.870 175.375 -0.505 RESID 5 (V): CA 60.620 60.620 61.113 -0.493 RESID 5 (V): CB 34.230 34.230 33.701 0.529 RESID 5 (V): H 9.300 9.300 8.667 0.633 RESID 6 (K): N 127.520 127.520 127.831 -0.311 RESID 6 (K): HA 5.367 5.367 5.190 0.177 RESID 6 (K): C 177.140 177.140 176.812 0.328 RESID 6 (K): CA 54.520 54.520 55.197 -0.676 RESID 6 (K): CB 35.050 35.050 34.374 0.676 RESID 6 (K): H 8.820 8.820 8.598 0.222 RESID 7 (T): N 115.400 115.400 113.118 2.282 RESID 7 (T): HA 4.970 4.970 4.366 0.604 RESID 7 (T): C 176.910 176.910 176.270 0.640 RESID 7 (T): CA 60.470 60.470 60.462 0.008 RESID 7 (T): CB 70.630 70.630 70.379 0.251 RESID 7 (T): H 8.730 8.730 8.593 0.137 RESID 8 (L): N 121.330 121.330 122.655 -1.325 RESID 8 (L): HA 4.310 4.310 4.229 0.081 RESID 8 (L): C 178.800 178.800 178.034 0.766 RESID 8 (L): CA 57.580 57.580 57.948 -0.368 RESID 8 (L): CB 41.970 41.970 41.816 0.154 RESID 8 (L): H 9.100 9.100 8.452 0.648 RESID 9 (T): N 105.590 105.590 108.064 -2.474 RESID 9 (T): HA 4.428 4.428 4.317 0.111 RESID 9 (T): C 175.520 175.520 175.306 0.214 RESID 9 (T): CA 61.400 61.400 62.269 -0.869 RESID 9 (T): CB 69.140 69.140 69.084 0.056 RESID 9 (T): H 7.630 7.630 7.991 -0.361 RESID 10 (G): N 108.890 108.890 111.825 -2.935 RESID 10 (G): C 174.070 174.070 173.841 0.229 RESID 10 (G): CA 45.460 45.460 44.990 0.470 RESID 10 (G): H 7.810 7.810 8.001 -0.191 RESID 11 (K): N 121.600 121.600 122.205 -0.605 RESID 11 (K): HA 4.361 4.361 4.187 0.174 RESID 11 (K): C 175.940 175.940 175.800 0.140 RESID 11 (K): CA 56.280 56.280 56.640 -0.360 RESID 11 (K): CB 33.200 33.200 32.948 0.252 RESID 11 (K): H 7.280 7.280 7.711 -0.431 RESID 12 (T): N 120.440 120.440 122.106 -1.666 RESID 12 (T): HA 5.046 5.046 4.776 0.270 RESID 12 (T): C 174.320 174.320 174.539 -0.219 RESID 12 (T): CA 62.390 62.390 63.021 -0.631 RESID 12 (T): CB 69.910 69.910 68.934 0.976 RESID 12 (T): H 8.650 8.650 8.381 0.269 RESID 13 (I): N 127.110 127.110 127.368 -0.258 RESID 13 (I): HA 4.544 4.544 4.668 -0.124 RESID 13 (I): C 175.220 175.220 174.486 0.734 RESID 13 (I): CA 59.980 59.980 59.722 0.258 RESID 13 (I): CB 40.950 40.950 40.179 0.771 RESID 13 (I): H 9.450 9.450 9.269 0.181 RESID 14 (T): N 121.520 121.520 124.864 -3.344 RESID 14 (T): HA 4.964 4.964 4.574 0.390 RESID 14 (T): C 173.790 173.790 174.277 -0.487 RESID 14 (T): CA 61.940 61.940 63.604 -1.664 RESID 14 (T): CB 69.650 69.650 69.275 0.375 RESID 14 (T): H 8.710 8.710 8.576 0.134 RESID 15 (L): N 124.800 124.800 127.955 -3.155 RESID 15 (L): HA 4.780 4.780 4.705 0.075 RESID 15 (L): C 174.670 174.670 174.856 -0.186 RESID 15 (L): CA 52.830 52.830 54.013 -1.183 RESID 15 (L): CB 47.070 47.070 45.236 1.834 RESID 15 (L): H 8.710 8.710 8.675 0.035 RESID 16 (E): N 122.160 122.160 123.718 -1.558 RESID 16 (E): HA 4.917 4.917 4.928 -0.011 RESID 16 (E): C 175.860 175.860 175.726 0.134 RESID 16 (E): CA 54.820 54.820 55.531 -0.710 RESID 16 (E): CB 29.450 29.450 31.302 -1.852 RESID 16 (E): H 8.140 8.140 8.670 -0.530 RESID 17 (V): N 117.210 117.210 120.495 -3.285 RESID 17 (V): HA 4.714 4.714 5.204 -0.490 RESID 17 (V): C 174.160 174.160 174.921 -0.761 RESID 17 (V): CA 58.430 58.430 58.613 -0.183 RESID 17 (V): CB 36.400 36.400 35.981 0.419 RESID 17 (V): H 8.900 8.900 8.743 0.157 RESID 18 (E): N 118.990 118.990 119.615 -0.625 RESID 18 (E): HA 5.079 5.079 4.870 0.209 RESID 18 (E): C 176.160 176.160 175.011 1.149 RESID 18 (E): CA 52.720 52.720 52.802 -0.082 RESID 18 (E): CB 30.310 30.310 30.198 0.112 RESID 18 (E): H 8.640 8.640 8.181 0.459 RESID 19 (P): HA 4.141 4.141 4.193 -0.052 RESID 19 (P): C 175.310 175.310 178.147 -2.837 RESID 19 (P): CA 65.470 65.470 65.700 -0.230 RESID 19 (P): CB 31.950 31.950 31.926 0.024 RESID 20 (S): N 103.400 103.400 110.183 -6.783 RESID 20 (S): HA 4.370 4.370 4.218 0.152 RESID 20 (S): C 174.660 174.660 174.403 0.257 RESID 20 (S): CA 57.400 57.400 59.280 -1.880 RESID 20 (S): CB 63.370 63.370 62.912 0.458 RESID 20 (S): H 7.040 7.040 7.936 -0.896 RESID 21 (D): N 123.480 123.480 122.755 0.725 RESID 21 (D): HA 4.695 4.695 4.527 0.168 RESID 21 (D): C 176.360 176.360 176.286 0.074 RESID 21 (D): CA 55.700 55.700 55.817 -0.117 RESID 21 (D): CB 40.800 40.800 41.807 -1.007 RESID 21 (D): H 8.030 8.030 7.708 0.322 RESID 22 (T): N 108.800 108.800 113.411 -4.611 RESID 22 (T): HA 4.920 4.920 4.539 0.381 RESID 22 (T): C 176.750 176.750 176.651 0.099 RESID 22 (T): CA 59.690 59.690 61.349 -1.659 RESID 22 (T): CB 71.200 71.200 70.510 0.690 RESID 22 (T): H 7.900 7.900 8.409 -0.509 RESID 23 (I): N 121.190 121.190 121.957 -0.767 RESID 23 (I): HA 3.657 3.657 3.688 -0.031 RESID 23 (I): C 179.040 179.040 177.858 1.182 RESID 23 (I): CA 62.260 62.260 64.120 -1.860 RESID 23 (I): CB 34.350 34.350 36.546 -2.196 RESID 23 (I): H 8.560 8.560 8.965 -0.405 RESID 24 (E): N 120.830 120.830 120.253 0.577 RESID 24 (E): HA 3.917 3.917 3.985 -0.068 RESID 24 (E): C 178.640 178.640 178.883 -0.243 RESID 24 (E): CA 60.220 60.220 59.661 0.559 RESID 24 (E): CB 28.280 28.280 29.470 -1.190 RESID 24 (E): H 9.760 9.760 8.573 1.187 RESID 25 (N): N 120.570 120.570 118.847 1.723 RESID 25 (N): HA 4.525 4.525 4.479 0.046 RESID 25 (N): C 178.380 178.380 177.775 0.605 RESID 25 (N): CA 56.060 56.060 56.339 -0.279 RESID 25 (N): CB 38.450 38.450 38.545 -0.095 RESID 25 (N): H 7.920 7.920 7.988 -0.068 RESID 26 (V): N 121.710 121.710 121.206 0.504 RESID 26 (V): HA 3.397 3.397 3.609 -0.212 RESID 26 (V): C 177.950 177.950 177.445 0.505 RESID 26 (V): CA 67.660 67.660 66.942 0.718 RESID 26 (V): CB 30.840 30.840 31.623 -0.783 RESID 26 (V): H 8.070 8.070 7.723 0.347 RESID 27 (K): N 118.860 118.860 119.434 -0.574 RESID 27 (K): HA 4.580 4.580 4.142 0.438 RESID 27 (K): C 180.550 180.550 178.641 1.909 RESID 27 (K): CA 59.250 59.250 59.139 0.111 RESID 27 (K): CB 33.730 33.730 32.551 1.179 RESID 27 (K): H 8.560 8.560 8.357 0.203 RESID 28 (A): N 123.440 123.440 123.690 -0.250 RESID 28 (A): HA 4.160 4.160 3.959 0.201 RESID 28 (A): C 180.300 180.300 179.157 1.143 RESID 28 (A): CA 55.370 55.370 55.333 0.037 RESID 28 (A): CB 17.710 17.710 18.322 -0.612 RESID 28 (A): H 8.060 8.060 8.370 -0.310 RESID 29 (K): N 119.940 119.940 118.881 1.059 RESID 29 (K): HA 4.207 4.207 4.175 0.032 RESID 29 (K): C 180.320 180.320 179.350 0.970 RESID 29 (K): CA 59.650 59.650 59.440 0.211 RESID 29 (K): CB 33.290 33.290 32.178 1.112 RESID 29 (K): H 7.850 7.850 7.763 0.087 RESID 30 (I): N 121.080 121.080 119.123 1.957 RESID 30 (I): HA 3.507 3.507 3.666 -0.159 RESID 30 (I): C 178.310 178.310 177.402 0.908 RESID 30 (I): CA 66.150 66.150 65.185 0.965 RESID 30 (I): CB 36.800 36.800 37.386 -0.586 RESID 30 (I): H 8.280 8.280 7.523 0.757 RESID 31 (Q): N 123.490 123.490 120.385 3.105 RESID 31 (Q): HA 3.829 3.829 3.969 -0.140 RESID 31 (Q): C 178.890 178.890 178.266 0.624 RESID 31 (Q): CA 60.000 60.000 59.077 0.923 RESID 31 (Q): CB 27.720 27.720 28.639 -0.919 RESID 31 (Q): H 8.580 8.580 7.973 0.607 RESID 32 (D): N 119.360 119.360 117.836 1.524 RESID 32 (D): HA 4.354 4.354 4.511 -0.157 RESID 32 (D): C 177.250 177.250 177.455 -0.205 RESID 32 (D): CA 57.190 57.190 56.251 0.939 RESID 32 (D): CB 40.580 40.580 40.458 0.122 RESID 32 (D): H 8.010 8.010 8.032 -0.022 RESID 33 (K): N 115.130 115.130 118.040 -2.910 RESID 33 (K): HA 4.337 4.337 4.430 -0.093 RESID 33 (K): C 177.870 177.870 177.885 -0.015 RESID 33 (K): CA 58.050 58.050 57.632 0.418 RESID 33 (K): CB 34.170 34.170 34.455 -0.285 RESID 33 (K): H 7.430 7.430 7.404 0.026 RESID 34 (E): N 113.870 113.870 115.802 -1.932 RESID 34 (E): HA 4.625 4.625 4.472 0.153 RESID 34 (E): C 177.840 177.840 177.456 0.384 RESID 34 (E): CA 55.170 55.170 56.085 -0.915 RESID 34 (E): CB 32.660 32.660 31.332 1.328 RESID 34 (E): H 8.740 8.740 8.220 0.520 RESID 35 (G): N 108.650 108.650 109.004 -0.354 RESID 35 (G): C 173.960 173.960 174.744 -0.784 RESID 35 (G): CA 46.080 46.080 45.682 0.398 RESID 35 (G): H 8.530 8.530 7.789 0.741 RESID 36 (I): N 119.880 119.880 122.150 -2.270 RESID 36 (I): HA 4.445 4.445 4.233 0.212 RESID 36 (I): C 173.590 173.590 174.509 -0.919 RESID 36 (I): CA 57.750 57.750 58.325 -0.575 RESID 36 (I): CB 40.580 40.580 38.028 2.552 RESID 36 (I): H 6.150 6.150 7.760 -1.610 RESID 37 (P): HA 4.634 4.634 4.574 0.060 RESID 37 (P): C 176.940 176.940 176.801 0.139 RESID 37 (P): CA 61.660 61.660 61.839 -0.179 RESID 37 (P): CB 31.850 31.850 31.568 0.282 RESID 38 (P): HA 4.117 4.117 4.212 -0.095 RESID 38 (P): C 178.320 178.320 178.314 0.006 RESID 38 (P): CA 66.260 66.260 65.498 0.762 RESID 38 (P): CB 32.890 32.890 31.937 0.953 RESID 39 (D): N 113.380 113.380 117.190 -3.810 RESID 39 (D): HA 4.430 4.430 4.321 0.109 RESID 39 (D): C 177.090 177.090 177.871 -0.781 RESID 39 (D): CA 55.640 55.640 57.062 -1.423 RESID 39 (D): CB 39.540 39.540 40.431 -0.891 RESID 39 (D): H 8.550 8.550 8.587 -0.037 RESID 40 (Q): N 116.780 116.780 116.192 0.588 RESID 40 (Q): HA 4.464 4.464 4.171 0.293 RESID 40 (Q): C 175.380 175.380 176.669 -1.289 RESID 40 (Q): CA 55.640 55.640 56.134 -0.494 RESID 40 (Q): CB 30.140 30.140 28.718 1.423 RESID 40 (Q): H 7.820 7.820 7.839 -0.019 RESID 41 (Q): N 117.720 117.720 119.112 -1.392 RESID 41 (Q): HA 4.244 4.244 4.264 -0.020 RESID 41 (Q): C 176.300 176.300 175.764 0.536 RESID 41 (Q): CA 56.470 56.470 56.571 -0.101 RESID 41 (Q): CB 31.650 31.650 29.342 2.308 RESID 41 (Q): H 7.480 7.480 7.293 0.187 RESID 42 (R): N 122.680 122.680 123.576 -0.896 RESID 42 (R): HA 4.500 4.500 4.646 -0.146 RESID 42 (R): C 174.050 174.050 174.852 -0.802 RESID 42 (R): CA 55.050 55.050 54.695 0.355 RESID 42 (R): CB 31.750 31.750 32.077 -0.327 RESID 42 (R): H 8.530 8.530 8.179 0.351 RESID 43 (L): N 124.040 124.040 126.532 -2.492 RESID 43 (L): C 175.290 175.290 176.318 -1.028 RESID 43 (L): CA 52.980 52.980 53.938 -0.958 RESID 43 (L): CB 45.790 45.790 42.549 3.241 RESID 43 (L): H 8.820 8.820 8.703 0.117 RESID 44 (I): N 121.920 121.920 124.253 -2.333 RESID 44 (I): HA 4.992 4.992 5.249 -0.257 RESID 44 (I): C 176.060 176.060 175.019 1.041 RESID 44 (I): CA 58.980 58.980 59.874 -0.894 RESID 44 (I): CB 41.420 41.420 40.660 0.760 RESID 44 (I): H 9.030 9.030 8.617 0.413 RESID 45 (F): N 125.390 125.390 127.130 -1.740 RESID 45 (F): HA 5.045 5.045 4.924 0.121 RESID 45 (F): C 174.470 174.470 174.389 0.081 RESID 45 (F): CA 57.020 57.020 57.202 -0.182 RESID 45 (F): CB 43.760 43.760 42.918 0.842 RESID 45 (F): H 8.830 8.830 9.013 -0.183 RESID 46 (A): N 132.200 132.200 129.163 3.037 RESID 46 (A): HA 3.690 3.690 3.687 0.003 RESID 46 (A): C 177.290 177.290 177.814 -0.524 RESID 46 (A): CA 52.540 52.540 52.920 -0.380 RESID 46 (A): CB 16.570 16.570 16.763 -0.193 RESID 46 (A): H 8.810 8.810 8.796 0.014 RESID 47 (G): N 102.340 102.340 103.642 -1.302 RESID 47 (G): C 173.810 173.810 174.267 -0.457 RESID 47 (G): CA 45.350 45.350 44.814 0.536 RESID 47 (G): H 8.130 8.130 8.317 -0.187 RESID 48 (K): N 121.570 121.570 121.674 -0.104 RESID 48 (K): HA 4.622 4.622 4.557 0.065 RESID 48 (K): C 174.700 174.700 175.080 -0.380 RESID 48 (K): CA 54.550 54.550 55.105 -0.555 RESID 48 (K): CB 34.530 34.530 34.536 -0.007 RESID 48 (K): H 7.980 7.980 7.959 0.021 RESID 49 (Q): N 122.410 122.410 126.209 -3.799 RESID 49 (Q): HA 4.560 4.560 4.699 -0.139 RESID 49 (Q): C 175.670 175.670 175.313 0.357 RESID 49 (Q): CA 55.740 55.740 55.709 0.031 RESID 49 (Q): CB 29.000 29.000 29.619 -0.619 RESID 49 (Q): H 8.600 8.600 8.633 -0.033 RESID 50 (L): N 125.520 125.520 128.113 -2.593 RESID 50 (L): HA 4.090 4.090 4.375 -0.285 RESID 50 (L): C 176.660 176.660 176.789 -0.129 RESID 50 (L): CA 54.240 54.240 54.245 -0.005 RESID 50 (L): CB 41.570 41.570 42.676 -1.106 RESID 50 (L): H 8.530 8.530 8.581 -0.051 RESID 51 (E): N 122.940 122.940 123.713 -0.773 RESID 51 (E): HA 4.488 4.488 4.457 0.031 RESID 51 (E): C 175.870 175.870 177.044 -1.174 RESID 51 (E): CA 55.960 55.960 55.733 0.226 RESID 51 (E): CB 31.570 31.570 31.024 0.546 RESID 51 (E): H 8.400 8.400 8.330 0.070 RESID 52 (D): N 120.030 120.030 126.204 -6.174 RESID 52 (D): HA 4.359 4.359 4.365 -0.006 RESID 52 (D): C 177.330 177.330 177.994 -0.664 RESID 52 (D): CA 56.960 56.960 58.267 -1.306 RESID 52 (D): CB 40.850 40.850 40.670 0.180 RESID 52 (D): H 8.160 8.160 8.864 -0.704 RESID 53 (G): N 106.660 106.660 103.903 2.757 RESID 53 (G): C 174.870 174.870 174.454 0.416 RESID 53 (G): CA 45.170 45.170 44.803 0.367 RESID 53 (G): H 9.390 9.390 8.185 1.205 RESID 54 (R): N 119.050 119.050 121.445 -2.395 RESID 54 (R): HA 4.695 4.695 4.377 0.318 RESID 54 (R): C 175.350 175.350 175.414 -0.064 RESID 54 (R): CA 54.390 54.390 55.459 -1.069 RESID 54 (R): CB 32.650 32.650 31.193 1.457 RESID 54 (R): H 7.460 7.460 7.558 -0.098 RESID 55 (T): N 108.400 108.400 116.373 -7.973 RESID 55 (T): HA 5.240 5.240 4.798 0.442 RESID 55 (T): C 176.560 176.560 175.839 0.721 RESID 55 (T): CA 59.690 59.690 60.413 -0.723 RESID 55 (T): CB 72.260 72.260 70.169 2.091 RESID 55 (T): H 8.730 8.730 8.033 0.697 RESID 56 (L): N 117.920 117.920 123.532 -5.612 RESID 56 (L): HA 4.060 4.060 4.036 0.024 RESID 56 (L): C 180.810 180.810 178.883 1.927 RESID 56 (L): CA 58.710 58.710 57.741 0.969 RESID 56 (L): CB 40.370 40.370 40.067 0.303 RESID 56 (L): H 8.140 8.140 8.089 0.051 RESID 57 (S): N 113.330 113.330 113.721 -0.391 RESID 57 (S): HA 4.370 4.370 3.988 0.382 RESID 57 (S): C 178.310 178.310 176.863 1.447 RESID 57 (S): CA 61.080 61.080 60.875 0.205 RESID 57 (S): CB 62.530 62.530 62.681 -0.151 RESID 57 (S): H 8.470 8.470 7.919 0.551 RESID 58 (D): N 124.190 124.190 121.928 2.262 RESID 58 (D): HA 4.296 4.296 4.403 -0.107 RESID 58 (D): C 177.400 177.400 177.406 -0.006 RESID 58 (D): CA 57.180 57.180 56.173 1.007 RESID 58 (D): CB 40.100 40.100 40.714 -0.614 RESID 58 (D): H 7.930 7.930 7.787 0.143 RESID 59 (Y): N 115.510 115.510 115.933 -0.423 RESID 59 (Y): HA 4.670 4.670 4.639 0.031 RESID 59 (Y): C 174.700 174.700 175.296 -0.596 RESID 59 (Y): CA 58.250 58.250 57.958 0.292 RESID 59 (Y): CB 40.070 40.070 38.538 1.532 RESID 59 (Y): H 7.250 7.250 7.403 -0.153 RESID 60 (N): N 115.900 115.900 117.241 -1.341 RESID 60 (N): HA 4.355 4.355 4.436 -0.081 RESID 60 (N): C 174.340 174.340 174.305 0.035 RESID 60 (N): CA 54.120 54.120 54.074 0.046 RESID 60 (N): CB 37.410 37.410 37.478 -0.068 RESID 60 (N): H 8.150 8.150 7.746 0.404 RESID 61 (I): N 118.600 118.600 120.572 -1.972 RESID 61 (I): HA 3.393 3.393 3.867 -0.474 RESID 61 (I): C 174.610 174.610 175.105 -0.495 RESID 61 (I): CA 62.420 62.420 62.158 0.262 RESID 61 (I): CB 36.740 36.740 37.616 -0.876 RESID 61 (I): H 7.250 7.250 7.588 -0.338 RESID 62 (Q): N 124.740 124.740 126.498 -1.758 RESID 62 (Q): HA 4.506 4.506 4.656 -0.150 RESID 62 (Q): C 175.970 175.970 176.030 -0.060 RESID 62 (Q): CA 53.660 53.660 54.301 -0.641 RESID 62 (Q): CB 31.650 31.650 31.648 0.002 RESID 62 (Q): H 7.610 7.610 7.961 -0.351 RESID 63 (K): N 120.300 120.300 119.593 0.707 RESID 63 (K): HA 4.001 4.001 3.904 0.097 RESID 63 (K): C 175.810 175.810 177.383 -1.573 RESID 63 (K): CA 57.790 57.790 57.990 -0.200 RESID 63 (K): CB 32.650 32.650 32.259 0.391 RESID 63 (K): H 8.490 8.490 8.667 -0.177 RESID 64 (E): N 113.950 113.950 117.838 -3.888 RESID 64 (E): HA 3.465 3.465 3.704 -0.239 RESID 64 (E): C 175.250 175.250 176.070 -0.820 RESID 64 (E): CA 57.890 57.890 58.013 -0.123 RESID 64 (E): CB 25.900 25.900 28.825 -2.925 RESID 64 (E): H 9.280 9.280 8.678 0.602 RESID 65 (S): N 114.730 114.730 115.061 -0.331 RESID 65 (S): HA 4.640 4.640 4.549 0.091 RESID 65 (S): C 172.160 172.160 174.245 -2.085 RESID 65 (S): CA 60.890 60.890 59.985 0.905 RESID 65 (S): CB 64.910 64.910 64.240 0.670 RESID 65 (S): H 7.670 7.670 7.397 0.273 RESID 66 (T): N 117.110 117.110 118.104 -0.994 RESID 66 (T): HA 5.270 5.270 5.346 -0.076 RESID 66 (T): C 173.950 173.950 174.130 -0.180 RESID 66 (T): CA 62.340 62.340 62.042 0.298 RESID 66 (T): CB 70.080 70.080 70.573 -0.493 RESID 66 (T): H 8.730 8.730 8.464 0.266 RESID 67 (L): N 127.110 127.110 127.631 -0.521 RESID 67 (L): HA 5.060 5.060 5.221 -0.161 RESID 67 (L): C 175.770 175.770 175.641 0.129 RESID 67 (L): CA 53.900 53.900 53.883 0.017 RESID 67 (L): CB 44.260 44.260 43.605 0.655 RESID 67 (L): H 9.410 9.410 8.981 0.429 RESID 68 (H): N 118.380 118.380 119.497 -1.117 RESID 68 (H): HA 5.240 5.240 5.736 -0.496 RESID 68 (H): C 173.150 173.150 173.938 -0.788 RESID 68 (H): CA 55.000 55.000 53.688 1.312 RESID 68 (H): CB 30.530 30.530 34.333 -3.803 RESID 68 (H): H 9.230 9.230 9.091 0.139 RESID 69 (L): N 124.460 124.460 122.183 2.277 RESID 69 (L): HA 5.190 5.190 5.042 0.148 RESID 69 (L): C 175.270 175.270 173.973 1.297 RESID 69 (L): CA 53.890 53.890 54.549 -0.659 RESID 69 (L): CB 44.380 44.380 44.720 -0.340 RESID 69 (L): H 8.340 8.340 6.978 1.362 RESID 70 (V): N 126.940 126.940 126.982 -0.042 RESID 70 (V): HA 4.350 4.350 4.524 -0.174 RESID 70 (V): C 174.000 174.000 174.399 -0.399 RESID 70 (V): CA 60.800 60.800 60.564 0.236 RESID 70 (V): CB 34.910 34.910 35.183 -0.273 RESID 70 (V): H 9.200 9.200 8.186 1.014 RESID 71 (L): N 123.130 123.130 123.384 -0.254 RESID 71 (L): HA 5.060 5.060 5.162 -0.102 RESID 71 (L): C 177.830 177.830 177.196 0.634 RESID 71 (L): CA 53.940 53.940 53.196 0.744 RESID 71 (L): CB 42.850 42.850 44.428 -1.577 RESID 71 (L): H 8.120 8.120 8.318 -0.198 RESID 72 (R): N 123.490 123.490 123.511 -0.021 RESID 72 (R): HA 4.301 4.301 4.501 -0.200 RESID 72 (R): C 175.350 175.350 174.951 0.399 RESID 72 (R): CA 55.610 55.610 56.270 -0.660 RESID 72 (R): CB 31.350 31.350 30.807 0.543 RESID 72 (R): H 8.580 8.580 8.416 0.164 N HA C CA CB H RESID 3 (I): -3.369 -0.092 -1.032 0.684 0.817 -0.473 RESID 4 (F): -0.361 0.577 0.302 -0.509 -0.381 0.245 RESID 5 (V): 0.098 -0.250 -0.505 -0.493 0.529 0.633 RESID 6 (K): -0.311 0.177 0.328 -0.676 0.676 0.222 RESID 7 (T): 2.282 0.604 0.640 0.008 0.251 0.137 RESID 8 (L): -1.325 0.081 0.766 -0.368 0.154 0.648 RESID 9 (T): -2.474 0.111 0.214 -0.869 0.056 -0.361 RESID 10 (G): -2.935 ----- 0.229 0.470 ----- -0.191 RESID 11 (K): -0.605 0.174 0.140 -0.360 0.252 -0.431 RESID 12 (T): -1.666 0.270 -0.219 -0.631 0.976 0.269 RESID 13 (I): -0.258 -0.124 0.734 0.258 0.771 0.181 RESID 14 (T): -3.344 0.390 -0.487 -1.664 0.375 0.134 RESID 15 (L): -3.155 0.075 -0.186 -1.183 1.834 0.035 RESID 16 (E): -1.558 -0.011 0.134 -0.710 -1.852 -0.530 RESID 17 (V): -3.285 -0.490 -0.761 -0.183 0.419 0.157 RESID 18 (E): -0.625 0.209 1.149 -0.082 0.112 0.459 RESID 19 (P): ----- -0.052 -2.837 -0.230 0.024 ----- RESID 20 (S): -6.783 0.152 0.257 -1.880 0.458 -0.896 RESID 21 (D): 0.725 0.168 0.074 -0.117 -1.007 0.322 RESID 22 (T): -4.611 0.381 0.099 -1.659 0.690 -0.509 RESID 23 (I): -0.767 -0.031 1.182 -1.860 -2.196 -0.405 RESID 24 (E): 0.577 -0.068 -0.243 0.559 -1.190 1.187 RESID 25 (N): 1.723 0.046 0.605 -0.279 -0.095 -0.068 RESID 26 (V): 0.504 -0.212 0.505 0.718 -0.783 0.347 RESID 27 (K): -0.574 0.438 1.909 0.111 1.179 0.203 RESID 28 (A): -0.250 0.201 1.143 0.037 -0.612 -0.310 RESID 29 (K): 1.059 0.032 0.970 0.211 1.112 0.087 RESID 30 (I): 1.957 -0.159 0.908 0.965 -0.586 0.757 RESID 31 (Q): 3.105 -0.140 0.624 0.923 -0.919 0.607 RESID 32 (D): 1.524 -0.157 -0.205 0.939 0.122 -0.022 RESID 33 (K): -2.910 -0.093 -0.015 0.418 -0.285 0.026 RESID 34 (E): -1.932 0.153 0.384 -0.915 1.328 0.520 RESID 35 (G): -0.354 ----- -0.784 0.398 ----- 0.741 RESID 36 (I): -2.270 0.212 -0.919 -0.575 2.552 -1.610 RESID 37 (P): ----- 0.060 0.139 -0.179 0.282 ----- RESID 38 (P): ----- -0.095 0.006 0.762 0.953 ----- RESID 39 (D): -3.810 0.109 -0.781 -1.423 -0.891 -0.037 RESID 40 (Q): 0.588 0.293 -1.289 -0.494 1.423 -0.019 RESID 41 (Q): -1.392 -0.020 0.536 -0.101 2.308 0.187 RESID 42 (R): -0.896 -0.146 -0.802 0.355 -0.327 0.351 RESID 43 (L): -2.492 ----- -1.028 -0.958 3.241 0.117 RESID 44 (I): -2.333 -0.257 1.041 -0.894 0.760 0.413 RESID 45 (F): -1.740 0.121 0.081 -0.182 0.842 -0.183 RESID 46 (A): 3.037 0.003 -0.524 -0.380 -0.193 0.014 RESID 47 (G): -1.302 ----- -0.457 0.536 ----- -0.187 RESID 48 (K): -0.104 0.065 -0.380 -0.555 -0.007 0.021 RESID 49 (Q): -3.799 -0.139 0.357 0.031 -0.619 -0.033 RESID 50 (L): -2.593 -0.285 -0.129 -0.005 -1.106 -0.051 RESID 51 (E): -0.773 0.031 -1.174 0.226 0.546 0.070 RESID 52 (D): -6.174 -0.006 -0.664 -1.306 0.180 -0.704 RESID 53 (G): 2.757 ----- 0.416 0.367 ----- 1.205 RESID 54 (R): -2.395 0.318 -0.064 -1.069 1.457 -0.098 RESID 55 (T): -7.973 0.442 0.721 -0.723 2.091 0.697 RESID 56 (L): -5.612 0.024 1.927 0.969 0.303 0.051 RESID 57 (S): -0.391 0.382 1.447 0.205 -0.151 0.551 RESID 58 (D): 2.262 -0.107 -0.006 1.007 -0.614 0.143 RESID 59 (Y): -0.423 0.031 -0.596 0.292 1.532 -0.153 RESID 60 (N): -1.341 -0.081 0.035 0.046 -0.068 0.404 RESID 61 (I): -1.972 -0.474 -0.495 0.262 -0.876 -0.338 RESID 62 (Q): -1.758 -0.150 -0.060 -0.641 0.002 -0.351 RESID 63 (K): 0.707 0.097 -1.573 -0.200 0.391 -0.177 RESID 64 (E): -3.888 -0.239 -0.820 -0.123 -2.925 0.602 RESID 65 (S): -0.331 0.091 -2.085 0.905 0.670 0.273 RESID 66 (T): -0.994 -0.076 -0.180 0.298 -0.493 0.266 RESID 67 (L): -0.521 -0.161 0.129 0.017 0.655 0.429 RESID 68 (H): -1.117 -0.496 -0.788 1.312 -3.803 0.139 RESID 69 (L): 2.277 0.148 1.297 -0.659 -0.340 1.362 RESID 70 (V): -0.042 -0.174 -0.399 0.236 -0.273 1.014 RESID 71 (L): -0.254 -0.102 0.634 0.744 -1.577 -0.198 RESID 72 (R): -0.021 -0.200 0.399 -0.660 0.543 0.164 DATA CS_STAT_INFO N RMS: 2.513 ppm Count: 68 Average Difference: 1.155 +/- 2.249 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 74 Average Difference: -0.057 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.846 ppm Count: 71 Average Difference: -0.012 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 0.739 ppm Count: 71 Average Difference: 0.154 +/- 0.728 ppm DATA CS_STAT_INFO CB RMS: 1.173 ppm Count: 67 Average Difference: -0.138 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 68 Average Difference: -0.124 +/- 0.487 ppm ############################################################################ For conformer 150: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.900 0.320 RESID 2 (Q): HA 5.249 5.249 5.252 -0.003 RESID 2 (Q): C 175.920 175.920 175.616 0.304 RESID 2 (Q): CA 55.080 55.080 55.382 -0.302 RESID 2 (Q): CB 30.760 30.760 29.907 0.853 RESID 2 (Q): H 8.900 8.900 8.669 0.231 RESID 3 (I): N 115.340 115.340 116.644 -1.304 RESID 3 (I): HA 4.213 4.213 4.258 -0.045 RESID 3 (I): C 172.450 172.450 173.540 -1.090 RESID 3 (I): CA 59.570 59.570 59.053 0.517 RESID 3 (I): CB 42.210 42.210 41.563 0.647 RESID 3 (I): H 8.320 8.320 8.538 -0.218 RESID 4 (F): N 118.110 118.110 119.754 -1.644 RESID 4 (F): HA 5.630 5.630 5.399 0.231 RESID 4 (F): C 175.320 175.320 175.062 0.258 RESID 4 (F): CA 55.210 55.210 54.984 0.225 RESID 4 (F): CB 41.480 41.480 42.264 -0.784 RESID 4 (F): H 8.610 8.610 8.662 -0.052 RESID 5 (V): N 121.000 121.000 121.180 -0.180 RESID 5 (V): HA 4.725 4.725 4.994 -0.269 RESID 5 (V): C 174.870 174.870 174.370 0.500 RESID 5 (V): CA 60.620 60.620 61.069 -0.449 RESID 5 (V): CB 34.230 34.230 34.683 -0.453 RESID 5 (V): H 9.300 9.300 9.198 0.102 RESID 6 (K): N 127.520 127.520 128.628 -1.108 RESID 6 (K): HA 5.367 5.367 5.435 -0.068 RESID 6 (K): C 177.140 177.140 176.019 1.121 RESID 6 (K): CA 54.520 54.520 53.829 0.691 RESID 6 (K): CB 35.050 35.050 36.710 -1.660 RESID 6 (K): H 8.820 8.820 8.475 0.345 RESID 7 (T): N 115.400 115.400 116.489 -1.089 RESID 7 (T): HA 4.970 4.970 4.835 0.135 RESID 7 (T): C 176.910 176.910 176.349 0.561 RESID 7 (T): CA 60.470 60.470 60.376 0.094 RESID 7 (T): CB 70.630 70.630 70.897 -0.267 RESID 7 (T): H 8.730 8.730 8.410 0.320 RESID 8 (L): N 121.330 121.330 122.699 -1.369 RESID 8 (L): HA 4.310 4.310 4.304 0.006 RESID 8 (L): C 178.800 178.800 177.140 1.660 RESID 8 (L): CA 57.580 57.580 57.076 0.504 RESID 8 (L): CB 41.970 41.970 42.044 -0.074 RESID 8 (L): H 9.100 9.100 8.172 0.928 RESID 9 (T): N 105.590 105.590 106.954 -1.364 RESID 9 (T): HA 4.428 4.428 4.337 0.091 RESID 9 (T): C 175.520 175.520 175.371 0.149 RESID 9 (T): CA 61.400 61.400 61.960 -0.560 RESID 9 (T): CB 69.140 69.140 68.485 0.655 RESID 9 (T): H 7.630 7.630 7.726 -0.096 RESID 10 (G): N 108.890 108.890 109.816 -0.926 RESID 10 (G): C 174.070 174.070 173.997 0.073 RESID 10 (G): CA 45.460 45.460 44.990 0.470 RESID 10 (G): H 7.810 7.810 7.647 0.163 RESID 11 (K): N 121.600 121.600 121.522 0.078 RESID 11 (K): HA 4.361 4.361 4.473 -0.112 RESID 11 (K): C 175.940 175.940 175.284 0.656 RESID 11 (K): CA 56.280 56.280 56.035 0.245 RESID 11 (K): CB 33.200 33.200 34.056 -0.856 RESID 11 (K): H 7.280 7.280 7.884 -0.604 RESID 12 (T): N 120.440 120.440 114.901 5.539 RESID 12 (T): HA 5.046 5.046 5.290 -0.244 RESID 12 (T): C 174.320 174.320 173.768 0.552 RESID 12 (T): CA 62.390 62.390 61.038 1.352 RESID 12 (T): CB 69.910 69.910 71.697 -1.787 RESID 12 (T): H 8.650 8.650 8.270 0.380 RESID 13 (I): N 127.110 127.110 127.329 -0.219 RESID 13 (I): HA 4.544 4.544 4.474 0.070 RESID 13 (I): C 175.220 175.220 174.984 0.236 RESID 13 (I): CA 59.980 59.980 60.172 -0.192 RESID 13 (I): CB 40.950 40.950 40.488 0.462 RESID 13 (I): H 9.450 9.450 9.302 0.148 RESID 14 (T): N 121.520 121.520 124.163 -2.643 RESID 14 (T): HA 4.964 4.964 4.775 0.189 RESID 14 (T): C 173.790 173.790 174.055 -0.265 RESID 14 (T): CA 61.940 61.940 62.965 -1.026 RESID 14 (T): CB 69.650 69.650 69.118 0.532 RESID 14 (T): H 8.710 8.710 8.596 0.114 RESID 15 (L): N 124.800 124.800 128.870 -4.070 RESID 15 (L): HA 4.780 4.780 4.664 0.116 RESID 15 (L): C 174.670 174.670 175.754 -1.084 RESID 15 (L): CA 52.830 52.830 53.664 -0.834 RESID 15 (L): CB 47.070 47.070 44.527 2.543 RESID 15 (L): H 8.710 8.710 8.892 -0.182 RESID 16 (E): N 122.160 122.160 122.957 -0.797 RESID 16 (E): HA 4.917 4.917 4.506 0.411 RESID 16 (E): C 175.860 175.860 175.692 0.168 RESID 16 (E): CA 54.820 54.820 55.562 -0.742 RESID 16 (E): CB 29.450 29.450 29.513 -0.063 RESID 16 (E): H 8.140 8.140 8.688 -0.548 RESID 17 (V): N 117.210 117.210 119.202 -1.992 RESID 17 (V): HA 4.714 4.714 4.995 -0.281 RESID 17 (V): C 174.160 174.160 175.400 -1.240 RESID 17 (V): CA 58.430 58.430 58.905 -0.475 RESID 17 (V): CB 36.400 36.400 35.273 1.127 RESID 17 (V): H 8.900 8.900 8.787 0.113 RESID 18 (E): N 118.990 118.990 120.550 -1.560 RESID 18 (E): HA 5.079 5.079 4.844 0.235 RESID 18 (E): C 176.160 176.160 175.292 0.868 RESID 18 (E): CA 52.720 52.720 52.685 0.035 RESID 18 (E): CB 30.310 30.310 29.961 0.349 RESID 18 (E): H 8.640 8.640 9.094 -0.454 RESID 19 (P): HA 4.141 4.141 4.197 -0.056 RESID 19 (P): C 175.310 175.310 177.698 -2.388 RESID 19 (P): CA 65.470 65.470 65.824 -0.354 RESID 19 (P): CB 31.950 31.950 31.901 0.049 RESID 20 (S): N 103.400 103.400 109.042 -5.642 RESID 20 (S): HA 4.370 4.370 4.370 -0.000 RESID 20 (S): C 174.660 174.660 174.110 0.550 RESID 20 (S): CA 57.400 57.400 59.395 -1.996 RESID 20 (S): CB 63.370 63.370 62.762 0.608 RESID 20 (S): H 7.040 7.040 8.076 -1.036 RESID 21 (D): N 123.480 123.480 123.543 -0.063 RESID 21 (D): HA 4.695 4.695 4.632 0.063 RESID 21 (D): C 176.360 176.360 175.607 0.753 RESID 21 (D): CA 55.700 55.700 55.555 0.145 RESID 21 (D): CB 40.800 40.800 41.470 -0.670 RESID 21 (D): H 8.030 8.030 7.678 0.352 RESID 22 (T): N 108.800 108.800 112.269 -3.469 RESID 22 (T): HA 4.920 4.920 4.627 0.293 RESID 22 (T): C 176.750 176.750 175.859 0.891 RESID 22 (T): CA 59.690 59.690 61.146 -1.456 RESID 22 (T): CB 71.200 71.200 70.158 1.042 RESID 22 (T): H 7.900 7.900 8.264 -0.364 RESID 23 (I): N 121.190 121.190 123.189 -1.999 RESID 23 (I): HA 3.657 3.657 3.772 -0.115 RESID 23 (I): C 179.040 179.040 177.201 1.839 RESID 23 (I): CA 62.260 62.260 62.228 0.032 RESID 23 (I): CB 34.350 34.350 36.689 -2.339 RESID 23 (I): H 8.560 8.560 8.857 -0.297 RESID 24 (E): N 120.830 120.830 119.795 1.035 RESID 24 (E): HA 3.917 3.917 3.980 -0.063 RESID 24 (E): C 178.640 178.640 178.222 0.418 RESID 24 (E): CA 60.220 60.220 59.374 0.846 RESID 24 (E): CB 28.280 28.280 29.454 -1.174 RESID 24 (E): H 9.760 9.760 7.800 1.960 RESID 25 (N): N 120.570 120.570 118.605 1.965 RESID 25 (N): HA 4.525 4.525 4.543 -0.018 RESID 25 (N): C 178.380 178.380 177.781 0.599 RESID 25 (N): CA 56.060 56.060 55.532 0.527 RESID 25 (N): CB 38.450 38.450 38.410 0.040 RESID 25 (N): H 7.920 7.920 7.590 0.330 RESID 26 (V): N 121.710 121.710 120.533 1.177 RESID 26 (V): HA 3.397 3.397 3.548 -0.151 RESID 26 (V): C 177.950 177.950 177.527 0.423 RESID 26 (V): CA 67.660 67.660 66.996 0.664 RESID 26 (V): CB 30.840 30.840 31.555 -0.715 RESID 26 (V): H 8.070 8.070 8.271 -0.201 RESID 27 (K): N 118.860 118.860 120.063 -1.203 RESID 27 (K): HA 4.580 4.580 4.242 0.338 RESID 27 (K): C 180.550 180.550 178.954 1.596 RESID 27 (K): CA 59.250 59.250 59.662 -0.412 RESID 27 (K): CB 33.730 33.730 32.231 1.498 RESID 27 (K): H 8.560 8.560 7.615 0.945 RESID 28 (A): N 123.440 123.440 121.991 1.449 RESID 28 (A): HA 4.160 4.160 4.030 0.130 RESID 28 (A): C 180.300 180.300 179.213 1.087 RESID 28 (A): CA 55.370 55.370 55.137 0.233 RESID 28 (A): CB 17.710 17.710 18.313 -0.603 RESID 28 (A): H 8.060 8.060 8.227 -0.167 RESID 29 (K): N 119.940 119.940 119.906 0.034 RESID 29 (K): HA 4.207 4.207 3.978 0.229 RESID 29 (K): C 180.320 180.320 179.036 1.284 RESID 29 (K): CA 59.650 59.650 59.515 0.135 RESID 29 (K): CB 33.290 33.290 32.381 0.909 RESID 29 (K): H 7.850 7.850 7.729 0.121 RESID 30 (I): N 121.080 121.080 120.127 0.953 RESID 30 (I): HA 3.507 3.507 3.606 -0.099 RESID 30 (I): C 178.310 178.310 177.492 0.818 RESID 30 (I): CA 66.150 66.150 65.560 0.590 RESID 30 (I): CB 36.800 36.800 37.846 -1.046 RESID 30 (I): H 8.280 8.280 8.538 -0.258 RESID 31 (Q): N 123.490 123.490 119.188 4.302 RESID 31 (Q): HA 3.829 3.829 4.055 -0.226 RESID 31 (Q): C 178.890 178.890 178.432 0.458 RESID 31 (Q): CA 60.000 60.000 58.916 1.084 RESID 31 (Q): CB 27.720 27.720 28.580 -0.860 RESID 31 (Q): H 8.580 8.580 8.390 0.190 RESID 32 (D): N 119.360 119.360 121.147 -1.787 RESID 32 (D): HA 4.354 4.354 4.392 -0.038 RESID 32 (D): C 177.250 177.250 178.038 -0.788 RESID 32 (D): CA 57.190 57.190 56.979 0.211 RESID 32 (D): CB 40.580 40.580 40.823 -0.243 RESID 32 (D): H 8.010 8.010 8.190 -0.180 RESID 33 (K): N 115.130 115.130 118.049 -2.919 RESID 33 (K): HA 4.337 4.337 4.263 0.074 RESID 33 (K): C 177.870 177.870 178.393 -0.523 RESID 33 (K): CA 58.050 58.050 58.063 -0.013 RESID 33 (K): CB 34.170 34.170 32.958 1.212 RESID 33 (K): H 7.430 7.430 7.567 -0.137 RESID 34 (E): N 113.870 113.870 114.305 -0.435 RESID 34 (E): HA 4.625 4.625 4.489 0.136 RESID 34 (E): C 177.840 177.840 177.349 0.491 RESID 34 (E): CA 55.170 55.170 55.948 -0.778 RESID 34 (E): CB 32.660 32.660 31.413 1.247 RESID 34 (E): H 8.740 8.740 8.108 0.632 RESID 35 (G): N 108.650 108.650 109.024 -0.374 RESID 35 (G): C 173.960 173.960 174.685 -0.725 RESID 35 (G): CA 46.080 46.080 45.763 0.317 RESID 35 (G): H 8.530 8.530 7.874 0.656 RESID 36 (I): N 119.880 119.880 122.698 -2.818 RESID 36 (I): HA 4.445 4.445 4.256 0.189 RESID 36 (I): C 173.590 173.590 174.526 -0.936 RESID 36 (I): CA 57.750 57.750 58.228 -0.478 RESID 36 (I): CB 40.580 40.580 38.362 2.218 RESID 36 (I): H 6.150 6.150 7.787 -1.637 RESID 37 (P): HA 4.634 4.634 4.776 -0.142 RESID 37 (P): C 176.940 176.940 176.511 0.429 RESID 37 (P): CA 61.660 61.660 61.552 0.108 RESID 37 (P): CB 31.850 31.850 31.316 0.534 RESID 38 (P): HA 4.117 4.117 4.201 -0.084 RESID 38 (P): C 178.320 178.320 178.657 -0.337 RESID 38 (P): CA 66.260 66.260 65.322 0.938 RESID 38 (P): CB 32.890 32.890 31.836 1.054 RESID 39 (D): N 113.380 113.380 117.763 -4.383 RESID 39 (D): HA 4.430 4.430 4.244 0.186 RESID 39 (D): C 177.090 177.090 178.092 -1.002 RESID 39 (D): CA 55.640 55.640 57.212 -1.572 RESID 39 (D): CB 39.540 39.540 40.232 -0.692 RESID 39 (D): H 8.550 8.550 8.691 -0.141 RESID 40 (Q): N 116.780 116.780 116.463 0.317 RESID 40 (Q): HA 4.464 4.464 4.104 0.360 RESID 40 (Q): C 175.380 175.380 176.207 -0.827 RESID 40 (Q): CA 55.640 55.640 57.222 -1.582 RESID 40 (Q): CB 30.140 30.140 29.133 1.007 RESID 40 (Q): H 7.820 7.820 7.808 0.012 RESID 41 (Q): N 117.720 117.720 118.303 -0.583 RESID 41 (Q): HA 4.244 4.244 4.513 -0.269 RESID 41 (Q): C 176.300 176.300 174.880 1.420 RESID 41 (Q): CA 56.470 56.470 55.355 1.115 RESID 41 (Q): CB 31.650 31.650 29.849 1.801 RESID 41 (Q): H 7.480 7.480 7.592 -0.112 RESID 42 (R): N 122.680 122.680 124.800 -2.120 RESID 42 (R): HA 4.500 4.500 4.558 -0.058 RESID 42 (R): C 174.050 174.050 174.003 0.047 RESID 42 (R): CA 55.050 55.050 55.121 -0.071 RESID 42 (R): CB 31.750 31.750 32.508 -0.758 RESID 42 (R): H 8.530 8.530 7.877 0.653 RESID 43 (L): N 124.040 124.040 128.068 -4.028 RESID 43 (L): C 175.290 175.290 175.516 -0.226 RESID 43 (L): CA 52.980 52.980 53.740 -0.760 RESID 43 (L): CB 45.790 45.790 43.829 1.961 RESID 43 (L): H 8.820 8.820 8.723 0.097 RESID 44 (I): N 121.920 121.920 122.739 -0.819 RESID 44 (I): HA 4.992 4.992 5.068 -0.076 RESID 44 (I): C 176.060 176.060 174.676 1.384 RESID 44 (I): CA 58.980 58.980 58.375 0.605 RESID 44 (I): CB 41.420 41.420 39.685 1.735 RESID 44 (I): H 9.030 9.030 9.033 -0.003 RESID 45 (F): N 125.390 125.390 128.135 -2.745 RESID 45 (F): HA 5.045 5.045 4.931 0.114 RESID 45 (F): C 174.470 174.470 174.204 0.266 RESID 45 (F): CA 57.020 57.020 56.723 0.297 RESID 45 (F): CB 43.760 43.760 42.513 1.247 RESID 45 (F): H 8.830 8.830 8.785 0.045 RESID 46 (A): N 132.200 132.200 129.800 2.400 RESID 46 (A): HA 3.690 3.690 3.628 0.062 RESID 46 (A): C 177.290 177.290 177.317 -0.027 RESID 46 (A): CA 52.540 52.540 52.897 -0.357 RESID 46 (A): CB 16.570 16.570 16.857 -0.287 RESID 46 (A): H 8.810 8.810 8.628 0.182 RESID 47 (G): N 102.340 102.340 104.101 -1.761 RESID 47 (G): C 173.810 173.810 174.838 -1.028 RESID 47 (G): CA 45.350 45.350 45.565 -0.215 RESID 47 (G): H 8.130 8.130 8.354 -0.224 RESID 48 (K): N 121.570 121.570 121.974 -0.404 RESID 48 (K): HA 4.622 4.622 4.532 0.090 RESID 48 (K): C 174.700 174.700 176.081 -1.381 RESID 48 (K): CA 54.550 54.550 55.182 -0.632 RESID 48 (K): CB 34.530 34.530 34.074 0.456 RESID 48 (K): H 7.980 7.980 7.966 0.014 RESID 49 (Q): N 122.410 122.410 124.846 -2.436 RESID 49 (Q): HA 4.560 4.560 4.402 0.158 RESID 49 (Q): C 175.670 175.670 175.060 0.610 RESID 49 (Q): CA 55.740 55.740 56.553 -0.813 RESID 49 (Q): CB 29.000 29.000 29.373 -0.373 RESID 49 (Q): H 8.600 8.600 8.627 -0.027 RESID 50 (L): N 125.520 125.520 128.956 -3.436 RESID 50 (L): HA 4.090 4.090 4.034 0.056 RESID 50 (L): C 176.660 176.660 175.166 1.494 RESID 50 (L): CA 54.240 54.240 53.914 0.326 RESID 50 (L): CB 41.570 41.570 42.899 -1.329 RESID 50 (L): H 8.530 8.530 8.504 0.026 RESID 51 (E): N 122.940 122.940 122.489 0.451 RESID 51 (E): HA 4.488 4.488 4.637 -0.149 RESID 51 (E): C 175.870 175.870 175.935 -0.065 RESID 51 (E): CA 55.960 55.960 54.896 1.064 RESID 51 (E): CB 31.570 31.570 33.393 -1.823 RESID 51 (E): H 8.400 8.400 7.937 0.463 RESID 52 (D): N 120.030 120.030 121.603 -1.573 RESID 52 (D): HA 4.359 4.359 4.574 -0.215 RESID 52 (D): C 177.330 177.330 178.284 -0.954 RESID 52 (D): CA 56.960 56.960 56.802 0.158 RESID 52 (D): CB 40.850 40.850 40.900 -0.050 RESID 52 (D): H 8.160 8.160 8.760 -0.600 RESID 53 (G): N 106.660 106.660 106.893 -0.233 RESID 53 (G): C 174.870 174.870 174.666 0.204 RESID 53 (G): CA 45.170 45.170 45.319 -0.149 RESID 53 (G): H 9.390 9.390 8.354 1.036 RESID 54 (R): N 119.050 119.050 119.607 -0.557 RESID 54 (R): HA 4.695 4.695 4.652 0.043 RESID 54 (R): C 175.350 175.350 175.785 -0.435 RESID 54 (R): CA 54.390 54.390 53.693 0.697 RESID 54 (R): CB 32.650 32.650 31.903 0.747 RESID 54 (R): H 7.460 7.460 7.446 0.014 RESID 55 (T): N 108.400 108.400 112.312 -3.912 RESID 55 (T): HA 5.240 5.240 4.977 0.263 RESID 55 (T): C 176.560 176.560 175.990 0.570 RESID 55 (T): CA 59.690 59.690 60.334 -0.644 RESID 55 (T): CB 72.260 72.260 71.362 0.898 RESID 55 (T): H 8.730 8.730 8.850 -0.120 RESID 56 (L): N 117.920 117.920 121.211 -3.291 RESID 56 (L): HA 4.060 4.060 4.008 0.052 RESID 56 (L): C 180.810 180.810 179.085 1.725 RESID 56 (L): CA 58.710 58.710 58.544 0.166 RESID 56 (L): CB 40.370 40.370 41.511 -1.141 RESID 56 (L): H 8.140 8.140 8.217 -0.077 RESID 57 (S): N 113.330 113.330 114.272 -0.942 RESID 57 (S): HA 4.370 4.370 4.107 0.263 RESID 57 (S): C 178.310 178.310 177.075 1.235 RESID 57 (S): CA 61.080 61.080 61.718 -0.638 RESID 57 (S): CB 62.530 62.530 62.623 -0.093 RESID 57 (S): H 8.470 8.470 7.888 0.582 RESID 58 (D): N 124.190 124.190 123.158 1.032 RESID 58 (D): HA 4.296 4.296 4.279 0.017 RESID 58 (D): C 177.400 177.400 177.835 -0.435 RESID 58 (D): CA 57.180 57.180 57.078 0.102 RESID 58 (D): CB 40.100 40.100 40.443 -0.343 RESID 58 (D): H 7.930 7.930 7.623 0.307 RESID 59 (Y): N 115.510 115.510 115.369 0.141 RESID 59 (Y): HA 4.670 4.670 4.652 0.018 RESID 59 (Y): C 174.700 174.700 175.137 -0.437 RESID 59 (Y): CA 58.250 58.250 57.449 0.801 RESID 59 (Y): CB 40.070 40.070 37.486 2.584 RESID 59 (Y): H 7.250 7.250 7.379 -0.129 RESID 60 (N): N 115.900 115.900 117.113 -1.213 RESID 60 (N): HA 4.355 4.355 4.391 -0.036 RESID 60 (N): C 174.340 174.340 174.573 -0.233 RESID 60 (N): CA 54.120 54.120 54.362 -0.242 RESID 60 (N): CB 37.410 37.410 37.584 -0.174 RESID 60 (N): H 8.150 8.150 7.663 0.487 RESID 61 (I): N 118.600 118.600 119.987 -1.387 RESID 61 (I): HA 3.393 3.393 3.760 -0.367 RESID 61 (I): C 174.610 174.610 175.370 -0.760 RESID 61 (I): CA 62.420 62.420 60.680 1.740 RESID 61 (I): CB 36.740 36.740 36.694 0.046 RESID 61 (I): H 7.250 7.250 7.984 -0.734 RESID 62 (Q): N 124.740 124.740 124.985 -0.245 RESID 62 (Q): HA 4.506 4.506 4.673 -0.167 RESID 62 (Q): C 175.970 175.970 175.321 0.649 RESID 62 (Q): CA 53.660 53.660 53.802 -0.142 RESID 62 (Q): CB 31.650 31.650 32.277 -0.627 RESID 62 (Q): H 7.610 7.610 7.892 -0.282 RESID 63 (K): N 120.300 120.300 125.132 -4.832 RESID 63 (K): HA 4.001 4.001 3.787 0.214 RESID 63 (K): C 175.810 175.810 176.619 -0.809 RESID 63 (K): CA 57.790 57.790 58.088 -0.298 RESID 63 (K): CB 32.650 32.650 31.740 0.910 RESID 63 (K): H 8.490 8.490 8.737 -0.247 RESID 64 (E): N 113.950 113.950 120.228 -6.278 RESID 64 (E): HA 3.465 3.465 3.296 0.169 RESID 64 (E): C 175.250 175.250 175.181 0.069 RESID 64 (E): CA 57.890 57.890 57.954 -0.064 RESID 64 (E): CB 25.900 25.900 28.716 -2.816 RESID 64 (E): H 9.280 9.280 8.896 0.384 RESID 65 (S): N 114.730 114.730 115.402 -0.672 RESID 65 (S): HA 4.640 4.640 4.382 0.258 RESID 65 (S): C 172.160 172.160 173.998 -1.838 RESID 65 (S): CA 60.890 60.890 60.618 0.272 RESID 65 (S): CB 64.910 64.910 63.915 0.995 RESID 65 (S): H 7.670 7.670 8.053 -0.383 RESID 66 (T): N 117.110 117.110 117.579 -0.469 RESID 66 (T): HA 5.270 5.270 5.159 0.111 RESID 66 (T): C 173.950 173.950 173.983 -0.033 RESID 66 (T): CA 62.340 62.340 62.079 0.261 RESID 66 (T): CB 70.080 70.080 69.880 0.200 RESID 66 (T): H 8.730 8.730 8.484 0.246 RESID 67 (L): N 127.110 127.110 128.687 -1.577 RESID 67 (L): HA 5.060 5.060 4.728 0.332 RESID 67 (L): C 175.770 175.770 175.729 0.041 RESID 67 (L): CA 53.900 53.900 54.044 -0.144 RESID 67 (L): CB 44.260 44.260 43.516 0.744 RESID 67 (L): H 9.410 9.410 9.157 0.253 RESID 68 (H): N 118.380 118.380 125.591 -7.211 RESID 68 (H): HA 5.240 5.240 5.273 -0.033 RESID 68 (H): C 173.150 173.150 173.445 -0.295 RESID 68 (H): CA 55.000 55.000 54.381 0.619 RESID 68 (H): CB 30.530 30.530 32.789 -2.259 RESID 68 (H): H 9.230 9.230 9.306 -0.076 RESID 69 (L): N 124.460 124.460 127.146 -2.686 RESID 69 (L): HA 5.190 5.190 4.819 0.371 RESID 69 (L): C 175.270 175.270 174.000 1.270 RESID 69 (L): CA 53.890 53.890 53.454 0.436 RESID 69 (L): CB 44.380 44.380 45.422 -1.042 RESID 69 (L): H 8.340 8.340 8.543 -0.203 RESID 70 (V): N 126.940 126.940 125.908 1.032 RESID 70 (V): HA 4.350 4.350 4.228 0.122 RESID 70 (V): C 174.000 174.000 174.383 -0.383 RESID 70 (V): CA 60.800 60.800 61.293 -0.493 RESID 70 (V): CB 34.910 34.910 32.963 1.947 RESID 70 (V): H 9.200 9.200 8.502 0.698 RESID 71 (L): N 123.130 123.130 126.984 -3.854 RESID 71 (L): HA 5.060 5.060 4.474 0.586 RESID 71 (L): C 177.830 177.830 177.498 0.332 RESID 71 (L): CA 53.940 53.940 54.560 -0.620 RESID 71 (L): CB 42.850 42.850 42.612 0.238 RESID 71 (L): H 8.120 8.120 8.542 -0.422 RESID 72 (R): N 123.490 123.490 122.805 0.685 RESID 72 (R): HA 4.301 4.301 4.348 -0.047 RESID 72 (R): C 175.350 175.350 175.452 -0.102 RESID 72 (R): CA 55.610 55.610 55.436 0.174 RESID 72 (R): CB 31.350 31.350 30.599 0.751 RESID 72 (R): H 8.580 8.580 8.005 0.576 N HA C CA CB H RESID 3 (I): -1.304 -0.045 -1.090 0.517 0.647 -0.218 RESID 4 (F): -1.644 0.231 0.258 0.225 -0.784 -0.052 RESID 5 (V): -0.180 -0.269 0.500 -0.449 -0.453 0.102 RESID 6 (K): -1.108 -0.068 1.121 0.691 -1.660 0.345 RESID 7 (T): -1.089 0.135 0.561 0.094 -0.267 0.320 RESID 8 (L): -1.369 0.006 1.660 0.504 -0.074 0.928 RESID 9 (T): -1.364 0.091 0.149 -0.560 0.655 -0.096 RESID 10 (G): -0.926 ----- 0.073 0.470 ----- 0.163 RESID 11 (K): 0.078 -0.112 0.656 0.245 -0.856 -0.604 RESID 12 (T): 5.539 -0.244 0.552 1.352 -1.787 0.380 RESID 13 (I): -0.219 0.070 0.236 -0.192 0.462 0.148 RESID 14 (T): -2.643 0.189 -0.265 -1.026 0.532 0.114 RESID 15 (L): -4.070 0.116 -1.084 -0.834 2.543 -0.182 RESID 16 (E): -0.797 0.411 0.168 -0.742 -0.063 -0.548 RESID 17 (V): -1.992 -0.281 -1.240 -0.475 1.127 0.113 RESID 18 (E): -1.560 0.235 0.868 0.035 0.349 -0.454 RESID 19 (P): ----- -0.056 -2.388 -0.354 0.049 ----- RESID 20 (S): -5.642 -0.000 0.550 -1.996 0.608 -1.036 RESID 21 (D): -0.063 0.063 0.753 0.145 -0.670 0.352 RESID 22 (T): -3.469 0.293 0.891 -1.456 1.042 -0.364 RESID 23 (I): -1.999 -0.115 1.839 0.032 -2.339 -0.297 RESID 24 (E): 1.035 -0.063 0.418 0.846 -1.174 1.960 RESID 25 (N): 1.965 -0.018 0.599 0.527 0.040 0.330 RESID 26 (V): 1.177 -0.151 0.423 0.664 -0.715 -0.201 RESID 27 (K): -1.203 0.338 1.596 -0.412 1.498 0.945 RESID 28 (A): 1.449 0.130 1.087 0.233 -0.603 -0.167 RESID 29 (K): 0.034 0.229 1.284 0.135 0.909 0.121 RESID 30 (I): 0.953 -0.099 0.818 0.590 -1.046 -0.258 RESID 31 (Q): 4.302 -0.226 0.458 1.084 -0.860 0.190 RESID 32 (D): -1.787 -0.038 -0.788 0.211 -0.243 -0.180 RESID 33 (K): -2.919 0.074 -0.523 -0.013 1.212 -0.137 RESID 34 (E): -0.435 0.136 0.491 -0.778 1.247 0.632 RESID 35 (G): -0.374 ----- -0.725 0.317 ----- 0.656 RESID 36 (I): -2.818 0.189 -0.936 -0.478 2.218 -1.637 RESID 37 (P): ----- -0.142 0.429 0.108 0.534 ----- RESID 38 (P): ----- -0.084 -0.337 0.938 1.054 ----- RESID 39 (D): -4.383 0.186 -1.002 -1.572 -0.692 -0.141 RESID 40 (Q): 0.317 0.360 -0.827 -1.582 1.007 0.012 RESID 41 (Q): -0.583 -0.269 1.420 1.115 1.801 -0.112 RESID 42 (R): -2.120 -0.058 0.047 -0.071 -0.758 0.653 RESID 43 (L): -4.028 ----- -0.226 -0.760 1.961 0.097 RESID 44 (I): -0.819 -0.076 1.384 0.605 1.735 -0.003 RESID 45 (F): -2.745 0.114 0.266 0.297 1.247 0.045 RESID 46 (A): 2.400 0.062 -0.027 -0.357 -0.287 0.182 RESID 47 (G): -1.761 ----- -1.028 -0.215 ----- -0.224 RESID 48 (K): -0.404 0.090 -1.381 -0.632 0.456 0.014 RESID 49 (Q): -2.436 0.158 0.610 -0.813 -0.373 -0.027 RESID 50 (L): -3.436 0.056 1.494 0.326 -1.329 0.026 RESID 51 (E): 0.451 -0.149 -0.065 1.064 -1.823 0.463 RESID 52 (D): -1.573 -0.215 -0.954 0.158 -0.050 -0.600 RESID 53 (G): -0.233 ----- 0.204 -0.149 ----- 1.036 RESID 54 (R): -0.557 0.043 -0.435 0.697 0.747 0.014 RESID 55 (T): -3.912 0.263 0.570 -0.644 0.898 -0.120 RESID 56 (L): -3.291 0.052 1.725 0.166 -1.141 -0.077 RESID 57 (S): -0.942 0.263 1.235 -0.638 -0.093 0.582 RESID 58 (D): 1.032 0.017 -0.435 0.102 -0.343 0.307 RESID 59 (Y): 0.141 0.018 -0.437 0.801 2.584 -0.129 RESID 60 (N): -1.213 -0.036 -0.233 -0.242 -0.174 0.487 RESID 61 (I): -1.387 -0.367 -0.760 1.740 0.046 -0.734 RESID 62 (Q): -0.245 -0.167 0.649 -0.142 -0.627 -0.282 RESID 63 (K): -4.832 0.214 -0.809 -0.298 0.910 -0.247 RESID 64 (E): -6.278 0.169 0.069 -0.064 -2.816 0.384 RESID 65 (S): -0.672 0.258 -1.838 0.272 0.995 -0.383 RESID 66 (T): -0.469 0.111 -0.033 0.261 0.200 0.246 RESID 67 (L): -1.577 0.332 0.041 -0.144 0.744 0.253 RESID 68 (H): -7.211 -0.033 -0.295 0.619 -2.259 -0.076 RESID 69 (L): -2.686 0.371 1.270 0.436 -1.042 -0.203 RESID 70 (V): 1.032 0.122 -0.383 -0.493 1.947 0.698 RESID 71 (L): -3.854 0.586 0.332 -0.620 0.238 -0.422 RESID 72 (R): 0.685 -0.047 -0.102 0.174 0.751 0.576 DATA CS_STAT_INFO N RMS: 2.490 ppm Count: 68 Average Difference: 1.202 +/- 2.197 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 74 Average Difference: -0.084 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 71 Average Difference: -0.133 +/- 0.881 ppm DATA CS_STAT_INFO CA RMS: 0.692 ppm Count: 71 Average Difference: 0.010 +/- 0.697 ppm DATA CS_STAT_INFO CB RMS: 1.169 ppm Count: 67 Average Difference: -0.126 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 68 Average Difference: -0.057 +/- 0.506 ppm ############################################################################ For conformer 151: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 125.386 -2.166 RESID 2 (Q): HA 5.249 5.249 5.312 -0.063 RESID 2 (Q): C 175.920 175.920 174.147 1.773 RESID 2 (Q): CA 55.080 55.080 54.315 0.765 RESID 2 (Q): CB 30.760 30.760 31.282 -0.522 RESID 2 (Q): H 8.900 8.900 8.467 0.433 RESID 3 (I): N 115.340 115.340 119.326 -3.986 RESID 3 (I): HA 4.213 4.213 4.056 0.157 RESID 3 (I): C 172.450 172.450 173.174 -0.724 RESID 3 (I): CA 59.570 59.570 59.776 -0.206 RESID 3 (I): CB 42.210 42.210 41.505 0.705 RESID 3 (I): H 8.320 8.320 8.082 0.238 RESID 4 (F): N 118.110 118.110 121.026 -2.916 RESID 4 (F): HA 5.630 5.630 5.283 0.347 RESID 4 (F): C 175.320 175.320 175.480 -0.160 RESID 4 (F): CA 55.210 55.210 55.243 -0.033 RESID 4 (F): CB 41.480 41.480 41.480 -0.000 RESID 4 (F): H 8.610 8.610 7.749 0.861 RESID 5 (V): N 121.000 121.000 121.402 -0.402 RESID 5 (V): HA 4.725 4.725 4.505 0.220 RESID 5 (V): C 174.870 174.870 174.650 0.220 RESID 5 (V): CA 60.620 60.620 61.390 -0.770 RESID 5 (V): CB 34.230 34.230 34.029 0.201 RESID 5 (V): H 9.300 9.300 9.220 0.080 RESID 6 (K): N 127.520 127.520 129.774 -2.254 RESID 6 (K): HA 5.367 5.367 5.196 0.171 RESID 6 (K): C 177.140 177.140 176.762 0.378 RESID 6 (K): CA 54.520 54.520 54.734 -0.214 RESID 6 (K): CB 35.050 35.050 34.416 0.634 RESID 6 (K): H 8.820 8.820 9.095 -0.275 RESID 7 (T): N 115.400 115.400 119.514 -4.114 RESID 7 (T): HA 4.970 4.970 4.922 0.048 RESID 7 (T): C 176.910 176.910 176.425 0.485 RESID 7 (T): CA 60.470 60.470 61.743 -1.273 RESID 7 (T): CB 70.630 70.630 70.264 0.366 RESID 7 (T): H 8.730 8.730 8.530 0.200 RESID 8 (L): N 121.330 121.330 123.039 -1.709 RESID 8 (L): HA 4.310 4.310 4.336 -0.026 RESID 8 (L): C 178.800 178.800 177.874 0.926 RESID 8 (L): CA 57.580 57.580 57.486 0.095 RESID 8 (L): CB 41.970 41.970 41.886 0.084 RESID 8 (L): H 9.100 9.100 8.951 0.149 RESID 9 (T): N 105.590 105.590 109.546 -3.956 RESID 9 (T): HA 4.428 4.428 4.356 0.072 RESID 9 (T): C 175.520 175.520 175.421 0.099 RESID 9 (T): CA 61.400 61.400 61.690 -0.290 RESID 9 (T): CB 69.140 69.140 69.448 -0.308 RESID 9 (T): H 7.630 7.630 7.569 0.061 RESID 10 (G): N 108.890 108.890 110.914 -2.024 RESID 10 (G): C 174.070 174.070 174.170 -0.100 RESID 10 (G): CA 45.460 45.460 44.904 0.556 RESID 10 (G): H 7.810 7.810 7.847 -0.037 RESID 11 (K): N 121.600 121.600 121.423 0.177 RESID 11 (K): HA 4.361 4.361 4.263 0.098 RESID 11 (K): C 175.940 175.940 175.681 0.259 RESID 11 (K): CA 56.280 56.280 56.471 -0.191 RESID 11 (K): CB 33.200 33.200 33.381 -0.181 RESID 11 (K): H 7.280 7.280 7.550 -0.270 RESID 12 (T): N 120.440 120.440 118.607 1.833 RESID 12 (T): HA 5.046 5.046 4.905 0.141 RESID 12 (T): C 174.320 174.320 174.105 0.215 RESID 12 (T): CA 62.390 62.390 61.540 0.850 RESID 12 (T): CB 69.910 69.910 69.914 -0.004 RESID 12 (T): H 8.650 8.650 8.326 0.324 RESID 13 (I): N 127.110 127.110 129.094 -1.984 RESID 13 (I): HA 4.544 4.544 4.397 0.147 RESID 13 (I): C 175.220 175.220 174.955 0.265 RESID 13 (I): CA 59.980 59.980 60.364 -0.384 RESID 13 (I): CB 40.950 40.950 40.543 0.407 RESID 13 (I): H 9.450 9.450 9.337 0.113 RESID 14 (T): N 121.520 121.520 124.242 -2.722 RESID 14 (T): HA 4.964 4.964 4.603 0.361 RESID 14 (T): C 173.790 173.790 173.608 0.182 RESID 14 (T): CA 61.940 61.940 63.454 -1.514 RESID 14 (T): CB 69.650 69.650 69.378 0.272 RESID 14 (T): H 8.710 8.710 8.684 0.026 RESID 15 (L): N 124.800 124.800 129.866 -5.066 RESID 15 (L): HA 4.780 4.780 4.652 0.128 RESID 15 (L): C 174.670 174.670 175.361 -0.691 RESID 15 (L): CA 52.830 52.830 53.740 -0.910 RESID 15 (L): CB 47.070 47.070 45.323 1.747 RESID 15 (L): H 8.710 8.710 8.425 0.285 RESID 16 (E): N 122.160 122.160 124.827 -2.667 RESID 16 (E): HA 4.917 4.917 4.890 0.027 RESID 16 (E): C 175.860 175.860 176.341 -0.481 RESID 16 (E): CA 54.820 54.820 54.989 -0.169 RESID 16 (E): CB 29.450 29.450 30.303 -0.853 RESID 16 (E): H 8.140 8.140 8.447 -0.307 RESID 17 (V): N 117.210 117.210 120.543 -3.333 RESID 17 (V): HA 4.714 4.714 4.584 0.130 RESID 17 (V): C 174.160 174.160 174.533 -0.373 RESID 17 (V): CA 58.430 58.430 59.432 -1.002 RESID 17 (V): CB 36.400 36.400 34.768 1.632 RESID 17 (V): H 8.900 8.900 8.797 0.103 RESID 18 (E): N 118.990 118.990 119.639 -0.649 RESID 18 (E): HA 5.079 5.079 4.809 0.270 RESID 18 (E): C 176.160 176.160 175.213 0.947 RESID 18 (E): CA 52.720 52.720 53.146 -0.426 RESID 18 (E): CB 30.310 30.310 32.641 -2.331 RESID 18 (E): H 8.640 8.640 8.617 0.023 RESID 19 (P): HA 4.141 4.141 4.208 -0.067 RESID 19 (P): C 175.310 175.310 178.034 -2.724 RESID 19 (P): CA 65.470 65.470 65.883 -0.413 RESID 19 (P): CB 31.950 31.950 32.083 -0.133 RESID 20 (S): N 103.400 103.400 108.520 -5.120 RESID 20 (S): HA 4.370 4.370 4.326 0.044 RESID 20 (S): C 174.660 174.660 174.481 0.179 RESID 20 (S): CA 57.400 57.400 58.848 -1.448 RESID 20 (S): CB 63.370 63.370 62.776 0.594 RESID 20 (S): H 7.040 7.040 7.865 -0.825 RESID 21 (D): N 123.480 123.480 125.518 -2.038 RESID 21 (D): HA 4.695 4.695 4.597 0.098 RESID 21 (D): C 176.360 176.360 176.301 0.059 RESID 21 (D): CA 55.700 55.700 55.582 0.118 RESID 21 (D): CB 40.800 40.800 41.228 -0.428 RESID 21 (D): H 8.030 8.030 8.038 -0.008 RESID 22 (T): N 108.800 108.800 114.764 -5.964 RESID 22 (T): HA 4.920 4.920 4.503 0.417 RESID 22 (T): C 176.750 176.750 175.952 0.798 RESID 22 (T): CA 59.690 59.690 62.393 -2.703 RESID 22 (T): CB 71.200 71.200 70.055 1.145 RESID 22 (T): H 7.900 7.900 8.139 -0.239 RESID 23 (I): N 121.190 121.190 122.072 -0.882 RESID 23 (I): HA 3.657 3.657 3.842 -0.185 RESID 23 (I): C 179.040 179.040 177.847 1.193 RESID 23 (I): CA 62.260 62.260 61.289 0.971 RESID 23 (I): CB 34.350 34.350 35.984 -1.635 RESID 23 (I): H 8.560 8.560 9.061 -0.501 RESID 24 (E): N 120.830 120.830 120.495 0.335 RESID 24 (E): HA 3.917 3.917 3.895 0.022 RESID 24 (E): C 178.640 178.640 178.709 -0.069 RESID 24 (E): CA 60.220 60.220 59.896 0.324 RESID 24 (E): CB 28.280 28.280 29.487 -1.207 RESID 24 (E): H 9.760 9.760 7.867 1.893 RESID 25 (N): N 120.570 120.570 117.849 2.721 RESID 25 (N): HA 4.525 4.525 4.540 -0.015 RESID 25 (N): C 178.380 178.380 177.780 0.600 RESID 25 (N): CA 56.060 56.060 56.005 0.055 RESID 25 (N): CB 38.450 38.450 38.489 -0.039 RESID 25 (N): H 7.920 7.920 7.513 0.407 RESID 26 (V): N 121.710 121.710 120.167 1.543 RESID 26 (V): HA 3.397 3.397 3.533 -0.136 RESID 26 (V): C 177.950 177.950 178.152 -0.202 RESID 26 (V): CA 67.660 67.660 66.457 1.203 RESID 26 (V): CB 30.840 30.840 31.032 -0.192 RESID 26 (V): H 8.070 8.070 7.848 0.222 RESID 27 (K): N 118.860 118.860 119.840 -0.980 RESID 27 (K): HA 4.580 4.580 4.120 0.460 RESID 27 (K): C 180.550 180.550 179.189 1.361 RESID 27 (K): CA 59.250 59.250 59.541 -0.291 RESID 27 (K): CB 33.730 33.730 32.102 1.628 RESID 27 (K): H 8.560 8.560 7.981 0.579 RESID 28 (A): N 123.440 123.440 122.769 0.671 RESID 28 (A): HA 4.160 4.160 3.945 0.215 RESID 28 (A): C 180.300 180.300 179.140 1.160 RESID 28 (A): CA 55.370 55.370 55.337 0.033 RESID 28 (A): CB 17.710 17.710 18.242 -0.532 RESID 28 (A): H 8.060 8.060 8.084 -0.024 RESID 29 (K): N 119.940 119.940 119.241 0.699 RESID 29 (K): HA 4.207 4.207 3.932 0.275 RESID 29 (K): C 180.320 180.320 179.363 0.957 RESID 29 (K): CA 59.650 59.650 59.515 0.135 RESID 29 (K): CB 33.290 33.290 32.326 0.964 RESID 29 (K): H 7.850 7.850 7.819 0.031 RESID 30 (I): N 121.080 121.080 119.543 1.537 RESID 30 (I): HA 3.507 3.507 3.697 -0.190 RESID 30 (I): C 178.310 178.310 177.281 1.029 RESID 30 (I): CA 66.150 66.150 64.993 1.157 RESID 30 (I): CB 36.800 36.800 38.019 -1.219 RESID 30 (I): H 8.280 8.280 8.101 0.179 RESID 31 (Q): N 123.490 123.490 121.787 1.703 RESID 31 (Q): HA 3.829 3.829 3.957 -0.128 RESID 31 (Q): C 178.890 178.890 178.242 0.648 RESID 31 (Q): CA 60.000 60.000 59.131 0.869 RESID 31 (Q): CB 27.720 27.720 28.441 -0.721 RESID 31 (Q): H 8.580 8.580 8.272 0.308 RESID 32 (D): N 119.360 119.360 117.250 2.110 RESID 32 (D): HA 4.354 4.354 4.408 -0.054 RESID 32 (D): C 177.250 177.250 177.093 0.157 RESID 32 (D): CA 57.190 57.190 56.455 0.736 RESID 32 (D): CB 40.580 40.580 40.728 -0.148 RESID 32 (D): H 8.010 8.010 8.146 -0.136 RESID 33 (K): N 115.130 115.130 118.522 -3.392 RESID 33 (K): HA 4.337 4.337 4.333 0.004 RESID 33 (K): C 177.870 177.870 178.328 -0.458 RESID 33 (K): CA 58.050 58.050 57.232 0.818 RESID 33 (K): CB 34.170 34.170 34.474 -0.304 RESID 33 (K): H 7.430 7.430 7.418 0.012 RESID 34 (E): N 113.870 113.870 117.355 -3.485 RESID 34 (E): HA 4.625 4.625 4.378 0.247 RESID 34 (E): C 177.840 177.840 177.601 0.239 RESID 34 (E): CA 55.170 55.170 56.335 -1.165 RESID 34 (E): CB 32.660 32.660 30.207 2.453 RESID 34 (E): H 8.740 8.740 8.058 0.682 RESID 35 (G): N 108.650 108.650 109.437 -0.787 RESID 35 (G): C 173.960 173.960 174.139 -0.179 RESID 35 (G): CA 46.080 46.080 46.107 -0.027 RESID 35 (G): H 8.530 8.530 7.996 0.534 RESID 36 (I): N 119.880 119.880 121.802 -1.922 RESID 36 (I): HA 4.445 4.445 4.378 0.067 RESID 36 (I): C 173.590 173.590 174.580 -0.990 RESID 36 (I): CA 57.750 57.750 57.655 0.095 RESID 36 (I): CB 40.580 40.580 39.423 1.157 RESID 36 (I): H 6.150 6.150 7.679 -1.529 RESID 37 (P): HA 4.634 4.634 4.885 -0.251 RESID 37 (P): C 176.940 176.940 175.891 1.049 RESID 37 (P): CA 61.660 61.660 61.228 0.432 RESID 37 (P): CB 31.850 31.850 31.400 0.450 RESID 38 (P): HA 4.117 4.117 4.246 -0.129 RESID 38 (P): C 178.320 178.320 177.743 0.577 RESID 38 (P): CA 66.260 66.260 65.111 1.149 RESID 38 (P): CB 32.890 32.890 31.869 1.021 RESID 39 (D): N 113.380 113.380 118.001 -4.621 RESID 39 (D): HA 4.430 4.430 4.271 0.159 RESID 39 (D): C 177.090 177.090 178.286 -1.196 RESID 39 (D): CA 55.640 55.640 56.964 -1.323 RESID 39 (D): CB 39.540 39.540 40.497 -0.957 RESID 39 (D): H 8.550 8.550 8.504 0.046 RESID 40 (Q): N 116.780 116.780 116.205 0.575 RESID 40 (Q): HA 4.464 4.464 4.350 0.114 RESID 40 (Q): C 175.380 175.380 175.684 -0.304 RESID 40 (Q): CA 55.640 55.640 56.478 -0.838 RESID 40 (Q): CB 30.140 30.140 29.864 0.276 RESID 40 (Q): H 7.820 7.820 8.018 -0.198 RESID 41 (Q): N 117.720 117.720 118.831 -1.111 RESID 41 (Q): HA 4.244 4.244 4.371 -0.127 RESID 41 (Q): C 176.300 176.300 175.096 1.204 RESID 41 (Q): CA 56.470 56.470 56.278 0.192 RESID 41 (Q): CB 31.650 31.650 29.445 2.205 RESID 41 (Q): H 7.480 7.480 7.521 -0.041 RESID 42 (R): N 122.680 122.680 125.266 -2.586 RESID 42 (R): HA 4.500 4.500 4.586 -0.086 RESID 42 (R): C 174.050 174.050 173.679 0.371 RESID 42 (R): CA 55.050 55.050 54.947 0.103 RESID 42 (R): CB 31.750 31.750 32.998 -1.248 RESID 42 (R): H 8.530 8.530 8.031 0.499 RESID 43 (L): N 124.040 124.040 127.331 -3.291 RESID 43 (L): C 175.290 175.290 175.451 -0.161 RESID 43 (L): CA 52.980 52.980 53.327 -0.347 RESID 43 (L): CB 45.790 45.790 44.847 0.943 RESID 43 (L): H 8.820 8.820 8.605 0.215 RESID 44 (I): N 121.920 121.920 120.665 1.255 RESID 44 (I): HA 4.992 4.992 4.740 0.252 RESID 44 (I): C 176.060 176.060 174.383 1.677 RESID 44 (I): CA 58.980 58.980 59.452 -0.472 RESID 44 (I): CB 41.420 41.420 39.620 1.800 RESID 44 (I): H 9.030 9.030 8.594 0.436 RESID 45 (F): N 125.390 125.390 128.424 -3.034 RESID 45 (F): HA 5.045 5.045 4.957 0.088 RESID 45 (F): C 174.470 174.470 174.537 -0.067 RESID 45 (F): CA 57.020 57.020 57.031 -0.010 RESID 45 (F): CB 43.760 43.760 42.424 1.336 RESID 45 (F): H 8.830 8.830 8.061 0.769 RESID 46 (A): N 132.200 132.200 129.874 2.326 RESID 46 (A): HA 3.690 3.690 3.619 0.071 RESID 46 (A): C 177.290 177.290 177.352 -0.062 RESID 46 (A): CA 52.540 52.540 52.913 -0.373 RESID 46 (A): CB 16.570 16.570 16.736 -0.166 RESID 46 (A): H 8.810 8.810 8.679 0.131 RESID 47 (G): N 102.340 102.340 104.214 -1.874 RESID 47 (G): C 173.810 173.810 174.831 -1.021 RESID 47 (G): CA 45.350 45.350 45.385 -0.035 RESID 47 (G): H 8.130 8.130 8.390 -0.260 RESID 48 (K): N 121.570 121.570 123.294 -1.724 RESID 48 (K): HA 4.622 4.622 4.376 0.246 RESID 48 (K): C 174.700 174.700 175.986 -1.286 RESID 48 (K): CA 54.550 54.550 55.573 -1.023 RESID 48 (K): CB 34.530 34.530 33.071 1.459 RESID 48 (K): H 7.980 7.980 7.614 0.366 RESID 49 (Q): N 122.410 122.410 125.874 -3.464 RESID 49 (Q): HA 4.560 4.560 4.343 0.217 RESID 49 (Q): C 175.670 175.670 175.787 -0.117 RESID 49 (Q): CA 55.740 55.740 56.249 -0.509 RESID 49 (Q): CB 29.000 29.000 29.444 -0.444 RESID 49 (Q): H 8.600 8.600 8.599 0.001 RESID 50 (L): N 125.520 125.520 128.161 -2.641 RESID 50 (L): HA 4.090 4.090 3.894 0.196 RESID 50 (L): C 176.660 176.660 176.180 0.480 RESID 50 (L): CA 54.240 54.240 54.853 -0.613 RESID 50 (L): CB 41.570 41.570 41.253 0.317 RESID 50 (L): H 8.530 8.530 8.253 0.277 RESID 51 (E): N 122.940 122.940 124.333 -1.393 RESID 51 (E): HA 4.488 4.488 4.586 -0.098 RESID 51 (E): C 175.870 175.870 176.520 -0.650 RESID 51 (E): CA 55.960 55.960 55.424 0.536 RESID 51 (E): CB 31.570 31.570 31.798 -0.228 RESID 51 (E): H 8.400 8.400 8.221 0.179 RESID 52 (D): N 120.030 120.030 124.450 -4.420 RESID 52 (D): HA 4.359 4.359 4.542 -0.183 RESID 52 (D): C 177.330 177.330 177.733 -0.403 RESID 52 (D): CA 56.960 56.960 57.083 -0.123 RESID 52 (D): CB 40.850 40.850 41.216 -0.366 RESID 52 (D): H 8.160 8.160 8.861 -0.701 RESID 53 (G): N 106.660 106.660 106.020 0.640 RESID 53 (G): C 174.870 174.870 174.212 0.658 RESID 53 (G): CA 45.170 45.170 44.781 0.389 RESID 53 (G): H 9.390 9.390 8.375 1.015 RESID 54 (R): N 119.050 119.050 120.672 -1.622 RESID 54 (R): HA 4.695 4.695 4.720 -0.025 RESID 54 (R): C 175.350 175.350 175.157 0.193 RESID 54 (R): CA 54.390 54.390 54.238 0.152 RESID 54 (R): CB 32.650 32.650 33.279 -0.629 RESID 54 (R): H 7.460 7.460 7.459 0.001 RESID 55 (T): N 108.400 108.400 111.700 -3.300 RESID 55 (T): HA 5.240 5.240 5.189 0.051 RESID 55 (T): C 176.560 176.560 176.316 0.244 RESID 55 (T): CA 59.690 59.690 59.766 -0.076 RESID 55 (T): CB 72.260 72.260 71.596 0.664 RESID 55 (T): H 8.730 8.730 9.231 -0.501 RESID 56 (L): N 117.920 117.920 121.989 -4.069 RESID 56 (L): HA 4.060 4.060 4.061 -0.001 RESID 56 (L): C 180.810 180.810 178.948 1.862 RESID 56 (L): CA 58.710 58.710 58.243 0.467 RESID 56 (L): CB 40.370 40.370 41.450 -1.080 RESID 56 (L): H 8.140 8.140 8.502 -0.362 RESID 57 (S): N 113.330 113.330 115.154 -1.824 RESID 57 (S): HA 4.370 4.370 4.143 0.227 RESID 57 (S): C 178.310 178.310 176.949 1.361 RESID 57 (S): CA 61.080 61.080 61.757 -0.677 RESID 57 (S): CB 62.530 62.530 62.431 0.099 RESID 57 (S): H 8.470 8.470 7.826 0.644 RESID 58 (D): N 124.190 124.190 124.174 0.016 RESID 58 (D): HA 4.296 4.296 4.237 0.059 RESID 58 (D): C 177.400 177.400 177.632 -0.232 RESID 58 (D): CA 57.180 57.180 57.068 0.112 RESID 58 (D): CB 40.100 40.100 40.408 -0.308 RESID 58 (D): H 7.930 7.930 7.833 0.097 RESID 59 (Y): N 115.510 115.510 115.682 -0.172 RESID 59 (Y): HA 4.670 4.670 4.497 0.173 RESID 59 (Y): C 174.700 174.700 174.993 -0.293 RESID 59 (Y): CA 58.250 58.250 58.180 0.070 RESID 59 (Y): CB 40.070 40.070 38.025 2.046 RESID 59 (Y): H 7.250 7.250 7.275 -0.025 RESID 60 (N): N 115.900 115.900 114.122 1.778 RESID 60 (N): HA 4.355 4.355 4.379 -0.024 RESID 60 (N): C 174.340 174.340 174.367 -0.027 RESID 60 (N): CA 54.120 54.120 53.971 0.149 RESID 60 (N): CB 37.410 37.410 36.634 0.776 RESID 60 (N): H 8.150 8.150 8.067 0.083 RESID 61 (I): N 118.600 118.600 120.235 -1.635 RESID 61 (I): HA 3.393 3.393 4.077 -0.684 RESID 61 (I): C 174.610 174.610 175.374 -0.764 RESID 61 (I): CA 62.420 62.420 61.594 0.826 RESID 61 (I): CB 36.740 36.740 37.117 -0.377 RESID 61 (I): H 7.250 7.250 8.152 -0.902 RESID 62 (Q): N 124.740 124.740 126.841 -2.101 RESID 62 (Q): HA 4.506 4.506 4.697 -0.191 RESID 62 (Q): C 175.970 175.970 175.783 0.187 RESID 62 (Q): CA 53.660 53.660 53.399 0.261 RESID 62 (Q): CB 31.650 31.650 30.729 0.921 RESID 62 (Q): H 7.610 7.610 8.172 -0.562 RESID 63 (K): N 120.300 120.300 121.641 -1.341 RESID 63 (K): HA 4.001 4.001 3.920 0.081 RESID 63 (K): C 175.810 175.810 176.697 -0.887 RESID 63 (K): CA 57.790 57.790 57.934 -0.144 RESID 63 (K): CB 32.650 32.650 31.551 1.099 RESID 63 (K): H 8.490 8.490 8.648 -0.158 RESID 64 (E): N 113.950 113.950 118.949 -4.999 RESID 64 (E): HA 3.465 3.465 3.325 0.140 RESID 64 (E): C 175.250 175.250 175.449 -0.199 RESID 64 (E): CA 57.890 57.890 57.714 0.176 RESID 64 (E): CB 25.900 25.900 28.508 -2.607 RESID 64 (E): H 9.280 9.280 8.745 0.535 RESID 65 (S): N 114.730 114.730 114.880 -0.150 RESID 65 (S): HA 4.640 4.640 4.398 0.242 RESID 65 (S): C 172.160 172.160 174.605 -2.445 RESID 65 (S): CA 60.890 60.890 59.447 1.443 RESID 65 (S): CB 64.910 64.910 63.735 1.175 RESID 65 (S): H 7.670 7.670 7.271 0.399 RESID 66 (T): N 117.110 117.110 122.248 -5.138 RESID 66 (T): HA 5.270 5.270 4.571 0.699 RESID 66 (T): C 173.950 173.950 174.118 -0.168 RESID 66 (T): CA 62.340 62.340 62.887 -0.547 RESID 66 (T): CB 70.080 70.080 69.033 1.047 RESID 66 (T): H 8.730 8.730 8.382 0.348 RESID 67 (L): N 127.110 127.110 129.113 -2.003 RESID 67 (L): HA 5.060 5.060 4.427 0.633 RESID 67 (L): C 175.770 175.770 175.816 -0.046 RESID 67 (L): CA 53.900 53.900 53.840 0.060 RESID 67 (L): CB 44.260 44.260 43.762 0.498 RESID 67 (L): H 9.410 9.410 8.911 0.499 RESID 68 (H): N 118.380 118.380 121.726 -3.346 RESID 68 (H): HA 5.240 5.240 5.128 0.112 RESID 68 (H): C 173.150 173.150 174.655 -1.505 RESID 68 (H): CA 55.000 55.000 55.288 -0.288 RESID 68 (H): CB 30.530 30.530 30.017 0.513 RESID 68 (H): H 9.230 9.230 8.640 0.590 RESID 69 (L): N 124.460 124.460 130.285 -5.825 RESID 69 (L): HA 5.190 5.190 5.386 -0.196 RESID 69 (L): C 175.270 175.270 175.154 0.116 RESID 69 (L): CA 53.890 53.890 54.211 -0.321 RESID 69 (L): CB 44.380 44.380 43.116 1.264 RESID 69 (L): H 8.340 8.340 8.778 -0.438 RESID 70 (V): N 126.940 126.940 123.861 3.079 RESID 70 (V): HA 4.350 4.350 4.671 -0.321 RESID 70 (V): C 174.000 174.000 174.200 -0.200 RESID 70 (V): CA 60.800 60.800 59.356 1.444 RESID 70 (V): CB 34.910 34.910 34.778 0.132 RESID 70 (V): H 9.200 9.200 8.943 0.257 RESID 71 (L): N 123.130 123.130 119.843 3.287 RESID 71 (L): HA 5.060 5.060 5.274 -0.214 RESID 71 (L): C 177.830 177.830 177.709 0.121 RESID 71 (L): CA 53.940 53.940 53.227 0.713 RESID 71 (L): CB 42.850 42.850 43.225 -0.375 RESID 71 (L): H 8.120 8.120 8.144 -0.024 RESID 72 (R): N 123.490 123.490 120.475 3.015 RESID 72 (R): HA 4.301 4.301 4.497 -0.196 RESID 72 (R): C 175.350 175.350 175.953 -0.603 RESID 72 (R): CA 55.610 55.610 55.886 -0.276 RESID 72 (R): CB 31.350 31.350 31.343 0.007 RESID 72 (R): H 8.580 8.580 8.251 0.329 N HA C CA CB H RESID 3 (I): -3.986 0.157 -0.724 -0.206 0.705 0.238 RESID 4 (F): -2.916 0.347 -0.160 -0.033 -0.000 0.861 RESID 5 (V): -0.402 0.220 0.220 -0.770 0.201 0.080 RESID 6 (K): -2.254 0.171 0.378 -0.214 0.634 -0.275 RESID 7 (T): -4.114 0.048 0.485 -1.273 0.366 0.200 RESID 8 (L): -1.709 -0.026 0.926 0.095 0.084 0.149 RESID 9 (T): -3.956 0.072 0.099 -0.290 -0.308 0.061 RESID 10 (G): -2.024 ----- -0.100 0.556 ----- -0.037 RESID 11 (K): 0.177 0.098 0.259 -0.191 -0.181 -0.270 RESID 12 (T): 1.833 0.141 0.215 0.850 -0.004 0.324 RESID 13 (I): -1.984 0.147 0.265 -0.384 0.407 0.113 RESID 14 (T): -2.722 0.361 0.182 -1.514 0.272 0.026 RESID 15 (L): -5.066 0.128 -0.691 -0.910 1.747 0.285 RESID 16 (E): -2.667 0.027 -0.481 -0.169 -0.853 -0.307 RESID 17 (V): -3.333 0.130 -0.373 -1.002 1.632 0.103 RESID 18 (E): -0.649 0.270 0.947 -0.426 -2.331 0.023 RESID 19 (P): ----- -0.067 -2.724 -0.413 -0.133 ----- RESID 20 (S): -5.120 0.044 0.179 -1.448 0.594 -0.825 RESID 21 (D): -2.038 0.098 0.059 0.118 -0.428 -0.008 RESID 22 (T): -5.964 0.417 0.798 -2.703 1.145 -0.239 RESID 23 (I): -0.882 -0.185 1.193 0.971 -1.635 -0.501 RESID 24 (E): 0.335 0.022 -0.069 0.324 -1.207 1.893 RESID 25 (N): 2.721 -0.015 0.600 0.055 -0.039 0.407 RESID 26 (V): 1.543 -0.136 -0.202 1.203 -0.192 0.222 RESID 27 (K): -0.980 0.460 1.361 -0.291 1.628 0.579 RESID 28 (A): 0.671 0.215 1.160 0.033 -0.532 -0.024 RESID 29 (K): 0.699 0.275 0.957 0.135 0.964 0.031 RESID 30 (I): 1.537 -0.190 1.029 1.157 -1.219 0.179 RESID 31 (Q): 1.703 -0.128 0.648 0.869 -0.721 0.308 RESID 32 (D): 2.110 -0.054 0.157 0.736 -0.148 -0.136 RESID 33 (K): -3.392 0.004 -0.458 0.818 -0.304 0.012 RESID 34 (E): -3.485 0.247 0.239 -1.165 2.453 0.682 RESID 35 (G): -0.787 ----- -0.179 -0.027 ----- 0.534 RESID 36 (I): -1.922 0.067 -0.990 0.095 1.157 -1.529 RESID 37 (P): ----- -0.251 1.049 0.432 0.450 ----- RESID 38 (P): ----- -0.129 0.577 1.149 1.021 ----- RESID 39 (D): -4.621 0.159 -1.196 -1.323 -0.957 0.046 RESID 40 (Q): 0.575 0.114 -0.304 -0.838 0.276 -0.198 RESID 41 (Q): -1.111 -0.127 1.204 0.192 2.205 -0.041 RESID 42 (R): -2.586 -0.086 0.371 0.103 -1.248 0.499 RESID 43 (L): -3.291 ----- -0.161 -0.347 0.943 0.215 RESID 44 (I): 1.255 0.252 1.677 -0.472 1.800 0.436 RESID 45 (F): -3.034 0.088 -0.067 -0.010 1.336 0.769 RESID 46 (A): 2.326 0.071 -0.062 -0.373 -0.166 0.131 RESID 47 (G): -1.874 ----- -1.021 -0.035 ----- -0.260 RESID 48 (K): -1.724 0.246 -1.286 -1.023 1.459 0.366 RESID 49 (Q): -3.464 0.217 -0.117 -0.509 -0.444 0.001 RESID 50 (L): -2.641 0.196 0.480 -0.613 0.317 0.277 RESID 51 (E): -1.393 -0.098 -0.650 0.536 -0.228 0.179 RESID 52 (D): -4.420 -0.183 -0.403 -0.123 -0.366 -0.701 RESID 53 (G): 0.640 ----- 0.658 0.389 ----- 1.015 RESID 54 (R): -1.622 -0.025 0.193 0.152 -0.629 0.001 RESID 55 (T): -3.300 0.051 0.244 -0.076 0.664 -0.501 RESID 56 (L): -4.069 -0.001 1.862 0.467 -1.080 -0.362 RESID 57 (S): -1.824 0.227 1.361 -0.677 0.099 0.644 RESID 58 (D): 0.016 0.059 -0.232 0.112 -0.308 0.097 RESID 59 (Y): -0.172 0.173 -0.293 0.070 2.046 -0.025 RESID 60 (N): 1.778 -0.024 -0.027 0.149 0.776 0.083 RESID 61 (I): -1.635 -0.684 -0.764 0.826 -0.377 -0.902 RESID 62 (Q): -2.101 -0.191 0.187 0.261 0.921 -0.562 RESID 63 (K): -1.341 0.081 -0.887 -0.144 1.099 -0.158 RESID 64 (E): -4.999 0.140 -0.199 0.176 -2.607 0.535 RESID 65 (S): -0.150 0.242 -2.445 1.443 1.175 0.399 RESID 66 (T): -5.138 0.699 -0.168 -0.547 1.047 0.348 RESID 67 (L): -2.003 0.633 -0.046 0.060 0.498 0.499 RESID 68 (H): -3.346 0.112 -1.505 -0.288 0.513 0.590 RESID 69 (L): -5.825 -0.196 0.116 -0.321 1.264 -0.438 RESID 70 (V): 3.079 -0.321 -0.200 1.444 0.132 0.257 RESID 71 (L): 3.287 -0.214 0.121 0.713 -0.375 -0.024 RESID 72 (R): 3.015 -0.196 -0.603 -0.276 0.007 0.329 DATA CS_STAT_INFO N RMS: 2.788 ppm Count: 68 Average Difference: 1.513 +/- 2.359 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 74 Average Difference: -0.096 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.846 ppm Count: 71 Average Difference: -0.063 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 0.739 ppm Count: 71 Average Difference: 0.056 +/- 0.742 ppm DATA CS_STAT_INFO CB RMS: 1.028 ppm Count: 67 Average Difference: -0.216 +/- 1.013 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 68 Average Difference: -0.105 +/- 0.482 ppm ############################################################################ For conformer 152: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.582 3.638 RESID 2 (Q): HA 5.249 5.249 4.731 0.518 RESID 2 (Q): C 175.920 175.920 175.419 0.501 RESID 2 (Q): CA 55.080 55.080 55.062 0.018 RESID 2 (Q): CB 30.760 30.760 30.206 0.554 RESID 2 (Q): H 8.900 8.900 8.351 0.549 RESID 3 (I): N 115.340 115.340 116.088 -0.748 RESID 3 (I): HA 4.213 4.213 4.436 -0.223 RESID 3 (I): C 172.450 172.450 173.436 -0.986 RESID 3 (I): CA 59.570 59.570 59.311 0.259 RESID 3 (I): CB 42.210 42.210 42.142 0.068 RESID 3 (I): H 8.320 8.320 8.547 -0.227 RESID 4 (F): N 118.110 118.110 119.268 -1.158 RESID 4 (F): HA 5.630 5.630 5.174 0.456 RESID 4 (F): C 175.320 175.320 174.760 0.560 RESID 4 (F): CA 55.210 55.210 56.167 -0.957 RESID 4 (F): CB 41.480 41.480 41.495 -0.015 RESID 4 (F): H 8.610 8.610 8.365 0.245 RESID 5 (V): N 121.000 121.000 123.310 -2.310 RESID 5 (V): HA 4.725 4.725 4.770 -0.045 RESID 5 (V): C 174.870 174.870 174.825 0.045 RESID 5 (V): CA 60.620 60.620 60.977 -0.357 RESID 5 (V): CB 34.230 34.230 33.234 0.996 RESID 5 (V): H 9.300 9.300 9.370 -0.070 RESID 6 (K): N 127.520 127.520 128.690 -1.170 RESID 6 (K): HA 5.367 5.367 5.370 -0.003 RESID 6 (K): C 177.140 177.140 176.789 0.351 RESID 6 (K): CA 54.520 54.520 54.305 0.215 RESID 6 (K): CB 35.050 35.050 35.192 -0.142 RESID 6 (K): H 8.820 8.820 9.240 -0.420 RESID 7 (T): N 115.400 115.400 118.751 -3.351 RESID 7 (T): HA 4.970 4.970 4.509 0.461 RESID 7 (T): C 176.910 176.910 176.510 0.400 RESID 7 (T): CA 60.470 60.470 62.143 -1.673 RESID 7 (T): CB 70.630 70.630 70.029 0.601 RESID 7 (T): H 8.730 8.730 8.863 -0.133 RESID 8 (L): N 121.330 121.330 123.283 -1.953 RESID 8 (L): HA 4.310 4.310 4.172 0.138 RESID 8 (L): C 178.800 178.800 177.402 1.398 RESID 8 (L): CA 57.580 57.580 57.962 -0.382 RESID 8 (L): CB 41.970 41.970 42.042 -0.072 RESID 8 (L): H 9.100 9.100 8.578 0.522 RESID 9 (T): N 105.590 105.590 112.087 -6.497 RESID 9 (T): HA 4.428 4.428 4.401 0.027 RESID 9 (T): C 175.520 175.520 174.931 0.589 RESID 9 (T): CA 61.400 61.400 62.307 -0.907 RESID 9 (T): CB 69.140 69.140 68.687 0.453 RESID 9 (T): H 7.630 7.630 7.743 -0.113 RESID 10 (G): N 108.890 108.890 110.922 -2.032 RESID 10 (G): C 174.070 174.070 173.764 0.306 RESID 10 (G): CA 45.460 45.460 44.955 0.505 RESID 10 (G): H 7.810 7.810 8.004 -0.194 RESID 11 (K): N 121.600 121.600 122.275 -0.675 RESID 11 (K): HA 4.361 4.361 4.379 -0.018 RESID 11 (K): C 175.940 175.940 175.464 0.476 RESID 11 (K): CA 56.280 56.280 56.575 -0.295 RESID 11 (K): CB 33.200 33.200 33.403 -0.203 RESID 11 (K): H 7.280 7.280 8.032 -0.752 RESID 12 (T): N 120.440 120.440 122.385 -1.945 RESID 12 (T): HA 5.046 5.046 5.391 -0.345 RESID 12 (T): C 174.320 174.320 174.515 -0.195 RESID 12 (T): CA 62.390 62.390 61.434 0.956 RESID 12 (T): CB 69.910 69.910 69.735 0.175 RESID 12 (T): H 8.650 8.650 8.455 0.195 RESID 13 (I): N 127.110 127.110 123.931 3.179 RESID 13 (I): HA 4.544 4.544 4.835 -0.291 RESID 13 (I): C 175.220 175.220 174.037 1.183 RESID 13 (I): CA 59.980 59.980 58.950 1.030 RESID 13 (I): CB 40.950 40.950 40.908 0.042 RESID 13 (I): H 9.450 9.450 9.084 0.366 RESID 14 (T): N 121.520 121.520 120.429 1.091 RESID 14 (T): HA 4.964 4.964 4.939 0.025 RESID 14 (T): C 173.790 173.790 173.975 -0.185 RESID 14 (T): CA 61.940 61.940 61.078 0.862 RESID 14 (T): CB 69.650 69.650 69.536 0.114 RESID 14 (T): H 8.710 8.710 8.355 0.355 RESID 15 (L): N 124.800 124.800 127.780 -2.980 RESID 15 (L): HA 4.780 4.780 4.637 0.143 RESID 15 (L): C 174.670 174.670 175.285 -0.615 RESID 15 (L): CA 52.830 52.830 53.521 -0.691 RESID 15 (L): CB 47.070 47.070 46.521 0.549 RESID 15 (L): H 8.710 8.710 8.531 0.179 RESID 16 (E): N 122.160 122.160 123.534 -1.374 RESID 16 (E): HA 4.917 4.917 4.967 -0.050 RESID 16 (E): C 175.860 175.860 175.429 0.431 RESID 16 (E): CA 54.820 54.820 54.271 0.549 RESID 16 (E): CB 29.450 29.450 29.696 -0.246 RESID 16 (E): H 8.140 8.140 8.586 -0.446 RESID 17 (V): N 117.210 117.210 119.127 -1.917 RESID 17 (V): HA 4.714 4.714 4.571 0.143 RESID 17 (V): C 174.160 174.160 174.818 -0.658 RESID 17 (V): CA 58.430 58.430 59.920 -1.490 RESID 17 (V): CB 36.400 36.400 35.728 0.672 RESID 17 (V): H 8.900 8.900 8.470 0.430 RESID 18 (E): N 118.990 118.990 120.759 -1.769 RESID 18 (E): HA 5.079 5.079 4.809 0.270 RESID 18 (E): C 176.160 176.160 176.176 -0.016 RESID 18 (E): CA 52.720 52.720 52.744 -0.024 RESID 18 (E): CB 30.310 30.310 30.199 0.111 RESID 18 (E): H 8.640 8.640 8.324 0.316 RESID 19 (P): HA 4.141 4.141 4.287 -0.146 RESID 19 (P): C 175.310 175.310 176.964 -1.654 RESID 19 (P): CA 65.470 65.470 65.232 0.238 RESID 19 (P): CB 31.950 31.950 32.233 -0.282 RESID 20 (S): N 103.400 103.400 109.375 -5.975 RESID 20 (S): HA 4.370 4.370 4.345 0.025 RESID 20 (S): C 174.660 174.660 174.069 0.591 RESID 20 (S): CA 57.400 57.400 58.596 -1.196 RESID 20 (S): CB 63.370 63.370 62.540 0.830 RESID 20 (S): H 7.040 7.040 8.331 -1.291 RESID 21 (D): N 123.480 123.480 124.331 -0.851 RESID 21 (D): HA 4.695 4.695 4.840 -0.145 RESID 21 (D): C 176.360 176.360 175.444 0.916 RESID 21 (D): CA 55.700 55.700 54.273 1.427 RESID 21 (D): CB 40.800 40.800 41.758 -0.958 RESID 21 (D): H 8.030 8.030 7.599 0.431 RESID 22 (T): N 108.800 108.800 113.178 -4.378 RESID 22 (T): HA 4.920 4.920 4.725 0.195 RESID 22 (T): C 176.750 176.750 176.167 0.583 RESID 22 (T): CA 59.690 59.690 61.891 -2.201 RESID 22 (T): CB 71.200 71.200 70.129 1.071 RESID 22 (T): H 7.900 7.900 8.310 -0.410 RESID 23 (I): N 121.190 121.190 122.118 -0.928 RESID 23 (I): HA 3.657 3.657 3.842 -0.185 RESID 23 (I): C 179.040 179.040 177.429 1.611 RESID 23 (I): CA 62.260 62.260 62.404 -0.144 RESID 23 (I): CB 34.350 34.350 36.539 -2.189 RESID 23 (I): H 8.560 8.560 8.314 0.246 RESID 24 (E): N 120.830 120.830 121.790 -0.960 RESID 24 (E): HA 3.917 3.917 3.865 0.052 RESID 24 (E): C 178.640 178.640 178.631 0.009 RESID 24 (E): CA 60.220 60.220 60.160 0.060 RESID 24 (E): CB 28.280 28.280 29.444 -1.164 RESID 24 (E): H 9.760 9.760 7.861 1.899 RESID 25 (N): N 120.570 120.570 117.250 3.320 RESID 25 (N): HA 4.525 4.525 4.555 -0.030 RESID 25 (N): C 178.380 178.380 177.950 0.430 RESID 25 (N): CA 56.060 56.060 55.693 0.367 RESID 25 (N): CB 38.450 38.450 38.266 0.184 RESID 25 (N): H 7.920 7.920 7.654 0.266 RESID 26 (V): N 121.710 121.710 120.613 1.097 RESID 26 (V): HA 3.397 3.397 3.623 -0.226 RESID 26 (V): C 177.950 177.950 177.875 0.075 RESID 26 (V): CA 67.660 67.660 66.416 1.244 RESID 26 (V): CB 30.840 30.840 31.235 -0.395 RESID 26 (V): H 8.070 8.070 7.616 0.454 RESID 27 (K): N 118.860 118.860 120.198 -1.338 RESID 27 (K): HA 4.580 4.580 4.240 0.340 RESID 27 (K): C 180.550 180.550 179.203 1.347 RESID 27 (K): CA 59.250 59.250 59.673 -0.423 RESID 27 (K): CB 33.730 33.730 32.104 1.626 RESID 27 (K): H 8.560 8.560 8.426 0.134 RESID 28 (A): N 123.440 123.440 122.104 1.336 RESID 28 (A): HA 4.160 4.160 4.091 0.069 RESID 28 (A): C 180.300 180.300 179.131 1.169 RESID 28 (A): CA 55.370 55.370 55.076 0.294 RESID 28 (A): CB 17.710 17.710 18.303 -0.593 RESID 28 (A): H 8.060 8.060 8.136 -0.076 RESID 29 (K): N 119.940 119.940 119.162 0.778 RESID 29 (K): HA 4.207 4.207 4.005 0.202 RESID 29 (K): C 180.320 180.320 179.092 1.228 RESID 29 (K): CA 59.650 59.650 59.596 0.055 RESID 29 (K): CB 33.290 33.290 32.343 0.947 RESID 29 (K): H 7.850 7.850 7.667 0.183 RESID 30 (I): N 121.080 121.080 120.488 0.592 RESID 30 (I): HA 3.507 3.507 3.603 -0.096 RESID 30 (I): C 178.310 178.310 177.355 0.955 RESID 30 (I): CA 66.150 66.150 65.199 0.951 RESID 30 (I): CB 36.800 36.800 37.725 -0.925 RESID 30 (I): H 8.280 8.280 8.321 -0.041 RESID 31 (Q): N 123.490 123.490 119.929 3.561 RESID 31 (Q): HA 3.829 3.829 4.058 -0.229 RESID 31 (Q): C 178.890 178.890 178.322 0.568 RESID 31 (Q): CA 60.000 60.000 59.615 0.385 RESID 31 (Q): CB 27.720 27.720 28.503 -0.783 RESID 31 (Q): H 8.580 8.580 8.021 0.559 RESID 32 (D): N 119.360 119.360 119.453 -0.093 RESID 32 (D): HA 4.354 4.354 4.410 -0.056 RESID 32 (D): C 177.250 177.250 178.264 -1.014 RESID 32 (D): CA 57.190 57.190 56.761 0.429 RESID 32 (D): CB 40.580 40.580 40.831 -0.251 RESID 32 (D): H 8.010 8.010 8.086 -0.076 RESID 33 (K): N 115.130 115.130 118.668 -3.538 RESID 33 (K): HA 4.337 4.337 4.193 0.144 RESID 33 (K): C 177.870 177.870 178.280 -0.410 RESID 33 (K): CA 58.050 58.050 58.407 -0.357 RESID 33 (K): CB 34.170 34.170 33.075 1.095 RESID 33 (K): H 7.430 7.430 7.842 -0.412 RESID 34 (E): N 113.870 113.870 113.831 0.039 RESID 34 (E): HA 4.625 4.625 4.522 0.103 RESID 34 (E): C 177.840 177.840 176.632 1.208 RESID 34 (E): CA 55.170 55.170 55.632 -0.462 RESID 34 (E): CB 32.660 32.660 31.674 0.986 RESID 34 (E): H 8.740 8.740 8.270 0.470 RESID 35 (G): N 108.650 108.650 108.756 -0.106 RESID 35 (G): C 173.960 173.960 174.573 -0.613 RESID 35 (G): CA 46.080 46.080 45.819 0.261 RESID 35 (G): H 8.530 8.530 8.271 0.259 RESID 36 (I): N 119.880 119.880 121.938 -2.058 RESID 36 (I): HA 4.445 4.445 4.228 0.217 RESID 36 (I): C 173.590 173.590 173.847 -0.257 RESID 36 (I): CA 57.750 57.750 58.404 -0.654 RESID 36 (I): CB 40.580 40.580 38.205 2.375 RESID 36 (I): H 6.150 6.150 7.518 -1.368 RESID 37 (P): HA 4.634 4.634 4.669 -0.035 RESID 37 (P): C 176.940 176.940 176.094 0.846 RESID 37 (P): CA 61.660 61.660 61.950 -0.291 RESID 37 (P): CB 31.850 31.850 31.414 0.436 RESID 38 (P): HA 4.117 4.117 4.191 -0.074 RESID 38 (P): C 178.320 178.320 177.381 0.939 RESID 38 (P): CA 66.260 66.260 65.363 0.897 RESID 38 (P): CB 32.890 32.890 32.087 0.803 RESID 39 (D): N 113.380 113.380 114.586 -1.206 RESID 39 (D): HA 4.430 4.430 4.409 0.021 RESID 39 (D): C 177.090 177.090 177.784 -0.694 RESID 39 (D): CA 55.640 55.640 56.734 -1.094 RESID 39 (D): CB 39.540 39.540 40.806 -1.266 RESID 39 (D): H 8.550 8.550 8.306 0.244 RESID 40 (Q): N 116.780 116.780 117.437 -0.657 RESID 40 (Q): HA 4.464 4.464 4.242 0.222 RESID 40 (Q): C 175.380 175.380 176.563 -1.183 RESID 40 (Q): CA 55.640 55.640 56.022 -0.382 RESID 40 (Q): CB 30.140 30.140 28.904 1.236 RESID 40 (Q): H 7.820 7.820 7.792 0.028 RESID 41 (Q): N 117.720 117.720 119.029 -1.309 RESID 41 (Q): HA 4.244 4.244 4.433 -0.189 RESID 41 (Q): C 176.300 176.300 175.655 0.645 RESID 41 (Q): CA 56.470 56.470 56.059 0.412 RESID 41 (Q): CB 31.650 31.650 29.461 2.189 RESID 41 (Q): H 7.480 7.480 7.267 0.213 RESID 42 (R): N 122.680 122.680 126.715 -4.035 RESID 42 (R): HA 4.500 4.500 4.600 -0.100 RESID 42 (R): C 174.050 174.050 174.322 -0.272 RESID 42 (R): CA 55.050 55.050 54.668 0.382 RESID 42 (R): CB 31.750 31.750 32.050 -0.300 RESID 42 (R): H 8.530 8.530 8.802 -0.272 RESID 43 (L): N 124.040 124.040 127.347 -3.307 RESID 43 (L): C 175.290 175.290 175.806 -0.516 RESID 43 (L): CA 52.980 52.980 53.894 -0.914 RESID 43 (L): CB 45.790 45.790 43.523 2.267 RESID 43 (L): H 8.820 8.820 8.808 0.012 RESID 44 (I): N 121.920 121.920 122.916 -0.996 RESID 44 (I): HA 4.992 4.992 5.033 -0.041 RESID 44 (I): C 176.060 176.060 174.229 1.831 RESID 44 (I): CA 58.980 58.980 60.304 -1.324 RESID 44 (I): CB 41.420 41.420 41.724 -0.304 RESID 44 (I): H 9.030 9.030 9.178 -0.148 RESID 45 (F): N 125.390 125.390 127.379 -1.989 RESID 45 (F): HA 5.045 5.045 5.031 0.014 RESID 45 (F): C 174.470 174.470 174.523 -0.053 RESID 45 (F): CA 57.020 57.020 56.093 0.928 RESID 45 (F): CB 43.760 43.760 43.273 0.487 RESID 45 (F): H 8.830 8.830 9.003 -0.173 RESID 46 (A): N 132.200 132.200 128.718 3.482 RESID 46 (A): HA 3.690 3.690 3.652 0.038 RESID 46 (A): C 177.290 177.290 177.810 -0.520 RESID 46 (A): CA 52.540 52.540 52.407 0.133 RESID 46 (A): CB 16.570 16.570 16.464 0.106 RESID 46 (A): H 8.810 8.810 8.572 0.238 RESID 47 (G): N 102.340 102.340 104.500 -2.160 RESID 47 (G): C 173.810 173.810 174.042 -0.232 RESID 47 (G): CA 45.350 45.350 44.872 0.478 RESID 47 (G): H 8.130 8.130 8.508 -0.378 RESID 48 (K): N 121.570 121.570 120.927 0.643 RESID 48 (K): HA 4.622 4.622 4.644 -0.022 RESID 48 (K): C 174.700 174.700 175.750 -1.050 RESID 48 (K): CA 54.550 54.550 54.559 -0.009 RESID 48 (K): CB 34.530 34.530 34.329 0.201 RESID 48 (K): H 7.980 7.980 7.952 0.028 RESID 49 (Q): N 122.410 122.410 122.411 -0.001 RESID 49 (Q): HA 4.560 4.560 4.443 0.117 RESID 49 (Q): C 175.670 175.670 175.938 -0.268 RESID 49 (Q): CA 55.740 55.740 56.374 -0.634 RESID 49 (Q): CB 29.000 29.000 29.124 -0.124 RESID 49 (Q): H 8.600 8.600 8.599 0.001 RESID 50 (L): N 125.520 125.520 127.619 -2.099 RESID 50 (L): HA 4.090 4.090 4.328 -0.238 RESID 50 (L): C 176.660 176.660 176.224 0.436 RESID 50 (L): CA 54.240 54.240 54.389 -0.149 RESID 50 (L): CB 41.570 41.570 41.544 0.026 RESID 50 (L): H 8.530 8.530 8.726 -0.196 RESID 51 (E): N 122.940 122.940 123.403 -0.463 RESID 51 (E): HA 4.488 4.488 4.614 -0.126 RESID 51 (E): C 175.870 175.870 176.652 -0.782 RESID 51 (E): CA 55.960 55.960 54.858 1.103 RESID 51 (E): CB 31.570 31.570 31.754 -0.184 RESID 51 (E): H 8.400 8.400 8.833 -0.433 RESID 52 (D): N 120.030 120.030 121.855 -1.825 RESID 52 (D): HA 4.359 4.359 4.485 -0.126 RESID 52 (D): C 177.330 177.330 177.716 -0.386 RESID 52 (D): CA 56.960 56.960 57.691 -0.731 RESID 52 (D): CB 40.850 40.850 40.956 -0.106 RESID 52 (D): H 8.160 8.160 8.825 -0.665 RESID 53 (G): N 106.660 106.660 105.738 0.922 RESID 53 (G): C 174.870 174.870 174.338 0.532 RESID 53 (G): CA 45.170 45.170 44.705 0.466 RESID 53 (G): H 9.390 9.390 8.260 1.130 RESID 54 (R): N 119.050 119.050 121.381 -2.331 RESID 54 (R): HA 4.695 4.695 4.509 0.186 RESID 54 (R): C 175.350 175.350 175.892 -0.542 RESID 54 (R): CA 54.390 54.390 55.261 -0.871 RESID 54 (R): CB 32.650 32.650 31.591 1.058 RESID 54 (R): H 7.460 7.460 7.373 0.087 RESID 55 (T): N 108.400 108.400 112.974 -4.574 RESID 55 (T): HA 5.240 5.240 4.890 0.350 RESID 55 (T): C 176.560 176.560 176.282 0.278 RESID 55 (T): CA 59.690 59.690 60.808 -1.118 RESID 55 (T): CB 72.260 72.260 70.351 1.909 RESID 55 (T): H 8.730 8.730 8.854 -0.124 RESID 56 (L): N 117.920 117.920 121.835 -3.915 RESID 56 (L): HA 4.060 4.060 4.111 -0.051 RESID 56 (L): C 180.810 180.810 178.864 1.946 RESID 56 (L): CA 58.710 58.710 58.556 0.154 RESID 56 (L): CB 40.370 40.370 41.382 -1.012 RESID 56 (L): H 8.140 8.140 8.760 -0.620 RESID 57 (S): N 113.330 113.330 115.204 -1.874 RESID 57 (S): HA 4.370 4.370 4.184 0.186 RESID 57 (S): C 178.310 178.310 176.808 1.502 RESID 57 (S): CA 61.080 61.080 61.684 -0.603 RESID 57 (S): CB 62.530 62.530 62.982 -0.452 RESID 57 (S): H 8.470 8.470 8.472 -0.002 RESID 58 (D): N 124.190 124.190 122.290 1.900 RESID 58 (D): HA 4.296 4.296 4.328 -0.032 RESID 58 (D): C 177.400 177.400 177.081 0.319 RESID 58 (D): CA 57.180 57.180 56.772 0.408 RESID 58 (D): CB 40.100 40.100 40.454 -0.354 RESID 58 (D): H 7.930 7.930 7.858 0.072 RESID 59 (Y): N 115.510 115.510 114.951 0.559 RESID 59 (Y): HA 4.670 4.670 4.607 0.063 RESID 59 (Y): C 174.700 174.700 175.160 -0.460 RESID 59 (Y): CA 58.250 58.250 57.104 1.146 RESID 59 (Y): CB 40.070 40.070 38.337 1.733 RESID 59 (Y): H 7.250 7.250 7.162 0.088 RESID 60 (N): N 115.900 115.900 118.959 -3.059 RESID 60 (N): HA 4.355 4.355 4.415 -0.060 RESID 60 (N): C 174.340 174.340 174.908 -0.568 RESID 60 (N): CA 54.120 54.120 54.154 -0.035 RESID 60 (N): CB 37.410 37.410 37.319 0.091 RESID 60 (N): H 8.150 8.150 7.910 0.240 RESID 61 (I): N 118.600 118.600 120.683 -2.083 RESID 61 (I): HA 3.393 3.393 3.846 -0.453 RESID 61 (I): C 174.610 174.610 174.683 -0.073 RESID 61 (I): CA 62.420 62.420 61.728 0.692 RESID 61 (I): CB 36.740 36.740 37.901 -1.161 RESID 61 (I): H 7.250 7.250 8.469 -1.219 RESID 62 (Q): N 124.740 124.740 125.095 -0.355 RESID 62 (Q): HA 4.506 4.506 4.833 -0.327 RESID 62 (Q): C 175.970 175.970 175.141 0.829 RESID 62 (Q): CA 53.660 53.660 53.119 0.541 RESID 62 (Q): CB 31.650 31.650 31.158 0.492 RESID 62 (Q): H 7.610 7.610 8.248 -0.638 RESID 63 (K): N 120.300 120.300 121.935 -1.635 RESID 63 (K): HA 4.001 4.001 3.929 0.072 RESID 63 (K): C 175.810 175.810 177.014 -1.204 RESID 63 (K): CA 57.790 57.790 58.728 -0.938 RESID 63 (K): CB 32.650 32.650 32.220 0.430 RESID 63 (K): H 8.490 8.490 8.569 -0.079 RESID 64 (E): N 113.950 113.950 121.194 -7.244 RESID 64 (E): HA 3.465 3.465 3.915 -0.450 RESID 64 (E): C 175.250 175.250 176.442 -1.192 RESID 64 (E): CA 57.890 57.890 57.612 0.278 RESID 64 (E): CB 25.900 25.900 28.821 -2.921 RESID 64 (E): H 9.280 9.280 8.844 0.436 RESID 65 (S): N 114.730 114.730 115.532 -0.802 RESID 65 (S): HA 4.640 4.640 4.415 0.225 RESID 65 (S): C 172.160 172.160 173.873 -1.713 RESID 65 (S): CA 60.890 60.890 61.100 -0.210 RESID 65 (S): CB 64.910 64.910 63.902 1.008 RESID 65 (S): H 7.670 7.670 7.900 -0.230 RESID 66 (T): N 117.110 117.110 118.244 -1.134 RESID 66 (T): HA 5.270 5.270 5.186 0.084 RESID 66 (T): C 173.950 173.950 173.675 0.275 RESID 66 (T): CA 62.340 62.340 61.795 0.545 RESID 66 (T): CB 70.080 70.080 70.040 0.040 RESID 66 (T): H 8.730 8.730 8.260 0.470 RESID 67 (L): N 127.110 127.110 126.544 0.566 RESID 67 (L): HA 5.060 5.060 4.978 0.082 RESID 67 (L): C 175.770 175.770 174.994 0.776 RESID 67 (L): CA 53.900 53.900 53.777 0.123 RESID 67 (L): CB 44.260 44.260 44.825 -0.565 RESID 67 (L): H 9.410 9.410 9.124 0.286 RESID 68 (H): N 118.380 118.380 120.395 -2.015 RESID 68 (H): HA 5.240 5.240 5.413 -0.173 RESID 68 (H): C 173.150 173.150 173.206 -0.056 RESID 68 (H): CA 55.000 55.000 54.231 0.769 RESID 68 (H): CB 30.530 30.530 33.747 -3.217 RESID 68 (H): H 9.230 9.230 8.987 0.243 RESID 69 (L): N 124.460 124.460 128.658 -4.198 RESID 69 (L): HA 5.190 5.190 4.495 0.695 RESID 69 (L): C 175.270 175.270 173.600 1.670 RESID 69 (L): CA 53.890 53.890 53.416 0.474 RESID 69 (L): CB 44.380 44.380 44.920 -0.540 RESID 69 (L): H 8.340 8.340 8.512 -0.172 RESID 70 (V): N 126.940 126.940 126.956 -0.016 RESID 70 (V): HA 4.350 4.350 4.396 -0.046 RESID 70 (V): C 174.000 174.000 174.400 -0.400 RESID 70 (V): CA 60.800 60.800 60.465 0.335 RESID 70 (V): CB 34.910 34.910 34.810 0.100 RESID 70 (V): H 9.200 9.200 8.685 0.515 RESID 71 (L): N 123.130 123.130 124.715 -1.585 RESID 71 (L): HA 5.060 5.060 5.027 0.033 RESID 71 (L): C 177.830 177.830 177.158 0.672 RESID 71 (L): CA 53.940 53.940 53.386 0.554 RESID 71 (L): CB 42.850 42.850 43.348 -0.498 RESID 71 (L): H 8.120 8.120 8.554 -0.434 RESID 72 (R): N 123.490 123.490 120.921 2.569 RESID 72 (R): HA 4.301 4.301 4.537 -0.236 RESID 72 (R): C 175.350 175.350 175.385 -0.035 RESID 72 (R): CA 55.610 55.610 55.018 0.592 RESID 72 (R): CB 31.350 31.350 31.647 -0.297 RESID 72 (R): H 8.580 8.580 8.643 -0.063 N HA C CA CB H RESID 3 (I): -0.748 -0.223 -0.986 0.259 0.068 -0.227 RESID 4 (F): -1.158 0.456 0.560 -0.957 -0.015 0.245 RESID 5 (V): -2.310 -0.045 0.045 -0.357 0.996 -0.070 RESID 6 (K): -1.170 -0.003 0.351 0.215 -0.142 -0.420 RESID 7 (T): -3.351 0.461 0.400 -1.673 0.601 -0.133 RESID 8 (L): -1.953 0.138 1.398 -0.382 -0.072 0.522 RESID 9 (T): -6.497 0.027 0.589 -0.907 0.453 -0.113 RESID 10 (G): -2.032 ----- 0.306 0.505 ----- -0.194 RESID 11 (K): -0.675 -0.018 0.476 -0.295 -0.203 -0.752 RESID 12 (T): -1.945 -0.345 -0.195 0.956 0.175 0.195 RESID 13 (I): 3.179 -0.291 1.183 1.030 0.042 0.366 RESID 14 (T): 1.091 0.025 -0.185 0.862 0.114 0.355 RESID 15 (L): -2.980 0.143 -0.615 -0.691 0.549 0.179 RESID 16 (E): -1.374 -0.050 0.431 0.549 -0.246 -0.446 RESID 17 (V): -1.917 0.143 -0.658 -1.490 0.672 0.430 RESID 18 (E): -1.769 0.270 -0.016 -0.024 0.111 0.316 RESID 19 (P): ----- -0.146 -1.654 0.238 -0.282 ----- RESID 20 (S): -5.975 0.025 0.591 -1.196 0.830 -1.291 RESID 21 (D): -0.851 -0.145 0.916 1.427 -0.958 0.431 RESID 22 (T): -4.378 0.195 0.583 -2.201 1.071 -0.410 RESID 23 (I): -0.928 -0.185 1.611 -0.144 -2.189 0.246 RESID 24 (E): -0.960 0.052 0.009 0.060 -1.164 1.899 RESID 25 (N): 3.320 -0.030 0.430 0.367 0.184 0.266 RESID 26 (V): 1.097 -0.226 0.075 1.244 -0.395 0.454 RESID 27 (K): -1.338 0.340 1.347 -0.423 1.626 0.134 RESID 28 (A): 1.336 0.069 1.169 0.294 -0.593 -0.076 RESID 29 (K): 0.778 0.202 1.228 0.055 0.947 0.183 RESID 30 (I): 0.592 -0.096 0.955 0.951 -0.925 -0.041 RESID 31 (Q): 3.561 -0.229 0.568 0.385 -0.783 0.559 RESID 32 (D): -0.093 -0.056 -1.014 0.429 -0.251 -0.076 RESID 33 (K): -3.538 0.144 -0.410 -0.357 1.095 -0.412 RESID 34 (E): 0.039 0.103 1.208 -0.462 0.986 0.470 RESID 35 (G): -0.106 ----- -0.613 0.261 ----- 0.259 RESID 36 (I): -2.058 0.217 -0.257 -0.654 2.375 -1.368 RESID 37 (P): ----- -0.035 0.846 -0.291 0.436 ----- RESID 38 (P): ----- -0.074 0.939 0.897 0.803 ----- RESID 39 (D): -1.206 0.021 -0.694 -1.094 -1.266 0.244 RESID 40 (Q): -0.657 0.222 -1.183 -0.382 1.236 0.028 RESID 41 (Q): -1.309 -0.189 0.645 0.412 2.189 0.213 RESID 42 (R): -4.035 -0.100 -0.272 0.382 -0.300 -0.272 RESID 43 (L): -3.307 ----- -0.516 -0.914 2.267 0.012 RESID 44 (I): -0.996 -0.041 1.831 -1.324 -0.304 -0.148 RESID 45 (F): -1.989 0.014 -0.053 0.928 0.487 -0.173 RESID 46 (A): 3.482 0.038 -0.520 0.133 0.106 0.238 RESID 47 (G): -2.160 ----- -0.232 0.478 ----- -0.378 RESID 48 (K): 0.643 -0.022 -1.050 -0.009 0.201 0.028 RESID 49 (Q): -0.001 0.117 -0.268 -0.634 -0.124 0.001 RESID 50 (L): -2.099 -0.238 0.436 -0.149 0.026 -0.196 RESID 51 (E): -0.463 -0.126 -0.782 1.103 -0.184 -0.433 RESID 52 (D): -1.825 -0.126 -0.386 -0.731 -0.106 -0.665 RESID 53 (G): 0.922 ----- 0.532 0.466 ----- 1.130 RESID 54 (R): -2.331 0.186 -0.542 -0.871 1.058 0.087 RESID 55 (T): -4.574 0.350 0.278 -1.118 1.909 -0.124 RESID 56 (L): -3.915 -0.051 1.946 0.154 -1.012 -0.620 RESID 57 (S): -1.874 0.186 1.502 -0.603 -0.452 -0.002 RESID 58 (D): 1.900 -0.032 0.319 0.408 -0.354 0.072 RESID 59 (Y): 0.559 0.063 -0.460 1.146 1.733 0.088 RESID 60 (N): -3.059 -0.060 -0.568 -0.035 0.091 0.240 RESID 61 (I): -2.083 -0.453 -0.073 0.692 -1.161 -1.219 RESID 62 (Q): -0.355 -0.327 0.829 0.541 0.492 -0.638 RESID 63 (K): -1.635 0.072 -1.204 -0.938 0.430 -0.079 RESID 64 (E): -7.244 -0.450 -1.192 0.278 -2.921 0.436 RESID 65 (S): -0.802 0.225 -1.713 -0.210 1.008 -0.230 RESID 66 (T): -1.134 0.084 0.275 0.545 0.040 0.470 RESID 67 (L): 0.566 0.082 0.776 0.123 -0.565 0.286 RESID 68 (H): -2.015 -0.173 -0.056 0.769 -3.217 0.243 RESID 69 (L): -4.198 0.695 1.670 0.474 -0.540 -0.172 RESID 70 (V): -0.016 -0.046 -0.400 0.335 0.100 0.515 RESID 71 (L): -1.585 0.033 0.672 0.554 -0.498 -0.434 RESID 72 (R): 2.569 -0.236 -0.035 0.592 -0.297 -0.063 DATA CS_STAT_INFO N RMS: 2.523 ppm Count: 68 Average Difference: 1.143 +/- 2.266 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 74 Average Difference: -0.046 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 71 Average Difference: -0.164 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 0.747 ppm Count: 71 Average Difference: 0.000 +/- 0.752 ppm DATA CS_STAT_INFO CB RMS: 1.032 ppm Count: 67 Average Difference: -0.098 +/- 1.035 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 68 Average Difference: -0.008 +/- 0.501 ppm ############################################################################ For conformer 153: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.034 4.186 RESID 2 (Q): HA 5.249 5.249 5.391 -0.142 RESID 2 (Q): C 175.920 175.920 175.715 0.205 RESID 2 (Q): CA 55.080 55.080 54.545 0.535 RESID 2 (Q): CB 30.760 30.760 30.781 -0.021 RESID 2 (Q): H 8.900 8.900 8.256 0.644 RESID 3 (I): N 115.340 115.340 116.109 -0.769 RESID 3 (I): HA 4.213 4.213 4.377 -0.164 RESID 3 (I): C 172.450 172.450 173.466 -1.016 RESID 3 (I): CA 59.570 59.570 58.938 0.632 RESID 3 (I): CB 42.210 42.210 41.902 0.308 RESID 3 (I): H 8.320 8.320 8.825 -0.505 RESID 4 (F): N 118.110 118.110 119.206 -1.096 RESID 4 (F): HA 5.630 5.630 5.592 0.038 RESID 4 (F): C 175.320 175.320 175.041 0.279 RESID 4 (F): CA 55.210 55.210 55.259 -0.049 RESID 4 (F): CB 41.480 41.480 42.403 -0.923 RESID 4 (F): H 8.610 8.610 8.633 -0.023 RESID 5 (V): N 121.000 121.000 121.999 -0.999 RESID 5 (V): HA 4.725 4.725 4.646 0.079 RESID 5 (V): C 174.870 174.870 174.332 0.538 RESID 5 (V): CA 60.620 60.620 61.456 -0.836 RESID 5 (V): CB 34.230 34.230 35.311 -1.081 RESID 5 (V): H 9.300 9.300 9.302 -0.002 RESID 6 (K): N 127.520 127.520 126.337 1.183 RESID 6 (K): HA 5.367 5.367 4.918 0.449 RESID 6 (K): C 177.140 177.140 176.273 0.867 RESID 6 (K): CA 54.520 54.520 54.178 0.342 RESID 6 (K): CB 35.050 35.050 34.696 0.354 RESID 6 (K): H 8.820 8.820 9.107 -0.287 RESID 7 (T): N 115.400 115.400 115.280 0.120 RESID 7 (T): HA 4.970 4.970 4.401 0.569 RESID 7 (T): C 176.910 176.910 176.765 0.145 RESID 7 (T): CA 60.470 60.470 61.156 -0.686 RESID 7 (T): CB 70.630 70.630 70.134 0.496 RESID 7 (T): H 8.730 8.730 8.094 0.636 RESID 8 (L): N 121.330 121.330 120.982 0.348 RESID 8 (L): HA 4.310 4.310 4.202 0.108 RESID 8 (L): C 178.800 178.800 178.224 0.576 RESID 8 (L): CA 57.580 57.580 58.361 -0.781 RESID 8 (L): CB 41.970 41.970 41.785 0.185 RESID 8 (L): H 9.100 9.100 8.870 0.230 RESID 9 (T): N 105.590 105.590 106.346 -0.756 RESID 9 (T): HA 4.428 4.428 4.142 0.286 RESID 9 (T): C 175.520 175.520 175.799 -0.279 RESID 9 (T): CA 61.400 61.400 63.147 -1.747 RESID 9 (T): CB 69.140 69.140 68.495 0.645 RESID 9 (T): H 7.630 7.630 7.683 -0.053 RESID 10 (G): N 108.890 108.890 110.277 -1.387 RESID 10 (G): C 174.070 174.070 174.083 -0.013 RESID 10 (G): CA 45.460 45.460 45.160 0.300 RESID 10 (G): H 7.810 7.810 7.912 -0.102 RESID 11 (K): N 121.600 121.600 122.629 -1.029 RESID 11 (K): HA 4.361 4.361 4.503 -0.142 RESID 11 (K): C 175.940 175.940 176.185 -0.245 RESID 11 (K): CA 56.280 56.280 54.909 1.371 RESID 11 (K): CB 33.200 33.200 32.912 0.288 RESID 11 (K): H 7.280 7.280 7.917 -0.637 RESID 12 (T): N 120.440 120.440 120.914 -0.474 RESID 12 (T): HA 5.046 5.046 4.699 0.347 RESID 12 (T): C 174.320 174.320 175.027 -0.707 RESID 12 (T): CA 62.390 62.390 63.444 -1.054 RESID 12 (T): CB 69.910 69.910 69.464 0.446 RESID 12 (T): H 8.650 8.650 8.547 0.103 RESID 13 (I): N 127.110 127.110 122.362 4.748 RESID 13 (I): HA 4.544 4.544 4.685 -0.141 RESID 13 (I): C 175.220 175.220 175.055 0.165 RESID 13 (I): CA 59.980 59.980 59.481 0.499 RESID 13 (I): CB 40.950 40.950 41.162 -0.212 RESID 13 (I): H 9.450 9.450 9.126 0.324 RESID 14 (T): N 121.520 121.520 122.668 -1.148 RESID 14 (T): HA 4.964 4.964 5.345 -0.381 RESID 14 (T): C 173.790 173.790 173.849 -0.059 RESID 14 (T): CA 61.940 61.940 62.455 -0.515 RESID 14 (T): CB 69.650 69.650 70.012 -0.362 RESID 14 (T): H 8.710 8.710 8.631 0.079 RESID 15 (L): N 124.800 124.800 124.992 -0.192 RESID 15 (L): HA 4.780 4.780 4.814 -0.034 RESID 15 (L): C 174.670 174.670 174.949 -0.279 RESID 15 (L): CA 52.830 52.830 53.861 -1.031 RESID 15 (L): CB 47.070 47.070 45.616 1.454 RESID 15 (L): H 8.710 8.710 9.110 -0.400 RESID 16 (E): N 122.160 122.160 122.056 0.104 RESID 16 (E): HA 4.917 4.917 5.395 -0.478 RESID 16 (E): C 175.860 175.860 176.028 -0.168 RESID 16 (E): CA 54.820 54.820 55.152 -0.332 RESID 16 (E): CB 29.450 29.450 31.021 -1.571 RESID 16 (E): H 8.140 8.140 8.652 -0.512 RESID 17 (V): N 117.210 117.210 117.612 -0.402 RESID 17 (V): HA 4.714 4.714 4.895 -0.181 RESID 17 (V): C 174.160 174.160 174.682 -0.522 RESID 17 (V): CA 58.430 58.430 59.014 -0.584 RESID 17 (V): CB 36.400 36.400 35.588 0.812 RESID 17 (V): H 8.900 8.900 8.431 0.469 RESID 18 (E): N 118.990 118.990 121.598 -2.608 RESID 18 (E): HA 5.079 5.079 4.759 0.320 RESID 18 (E): C 176.160 176.160 175.022 1.138 RESID 18 (E): CA 52.720 52.720 52.753 -0.033 RESID 18 (E): CB 30.310 30.310 30.362 -0.052 RESID 18 (E): H 8.640 8.640 8.239 0.401 RESID 19 (P): HA 4.141 4.141 4.262 -0.121 RESID 19 (P): C 175.310 175.310 178.063 -2.753 RESID 19 (P): CA 65.470 65.470 65.571 -0.101 RESID 19 (P): CB 31.950 31.950 31.944 0.006 RESID 20 (S): N 103.400 103.400 109.219 -5.819 RESID 20 (S): HA 4.370 4.370 4.294 0.076 RESID 20 (S): C 174.660 174.660 174.670 -0.010 RESID 20 (S): CA 57.400 57.400 58.595 -1.195 RESID 20 (S): CB 63.370 63.370 62.711 0.659 RESID 20 (S): H 7.040 7.040 8.049 -1.009 RESID 21 (D): N 123.480 123.480 125.354 -1.874 RESID 21 (D): HA 4.695 4.695 4.756 -0.061 RESID 21 (D): C 176.360 176.360 175.806 0.554 RESID 21 (D): CA 55.700 55.700 55.117 0.583 RESID 21 (D): CB 40.800 40.800 41.735 -0.935 RESID 21 (D): H 8.030 8.030 7.686 0.344 RESID 22 (T): N 108.800 108.800 114.210 -5.410 RESID 22 (T): HA 4.920 4.920 4.999 -0.079 RESID 22 (T): C 176.750 176.750 176.515 0.235 RESID 22 (T): CA 59.690 59.690 61.109 -1.419 RESID 22 (T): CB 71.200 71.200 70.363 0.837 RESID 22 (T): H 7.900 7.900 8.196 -0.296 RESID 23 (I): N 121.190 121.190 122.902 -1.712 RESID 23 (I): HA 3.657 3.657 3.666 -0.009 RESID 23 (I): C 179.040 179.040 177.740 1.300 RESID 23 (I): CA 62.260 62.260 63.734 -1.474 RESID 23 (I): CB 34.350 34.350 36.375 -2.025 RESID 23 (I): H 8.560 8.560 8.673 -0.113 RESID 24 (E): N 120.830 120.830 120.068 0.762 RESID 24 (E): HA 3.917 3.917 3.869 0.048 RESID 24 (E): C 178.640 178.640 178.819 -0.179 RESID 24 (E): CA 60.220 60.220 59.977 0.243 RESID 24 (E): CB 28.280 28.280 29.408 -1.128 RESID 24 (E): H 9.760 9.760 8.350 1.410 RESID 25 (N): N 120.570 120.570 117.892 2.678 RESID 25 (N): HA 4.525 4.525 4.508 0.017 RESID 25 (N): C 178.380 178.380 177.774 0.606 RESID 25 (N): CA 56.060 56.060 56.074 -0.014 RESID 25 (N): CB 38.450 38.450 38.734 -0.284 RESID 25 (N): H 7.920 7.920 7.546 0.374 RESID 26 (V): N 121.710 121.710 120.438 1.272 RESID 26 (V): HA 3.397 3.397 3.554 -0.157 RESID 26 (V): C 177.950 177.950 178.220 -0.270 RESID 26 (V): CA 67.660 67.660 66.812 0.848 RESID 26 (V): CB 30.840 30.840 30.836 0.004 RESID 26 (V): H 8.070 8.070 8.389 -0.319 RESID 27 (K): N 118.860 118.860 119.597 -0.737 RESID 27 (K): HA 4.580 4.580 4.192 0.388 RESID 27 (K): C 180.550 180.550 179.164 1.386 RESID 27 (K): CA 59.250 59.250 59.669 -0.418 RESID 27 (K): CB 33.730 33.730 32.124 1.606 RESID 27 (K): H 8.560 8.560 8.356 0.204 RESID 28 (A): N 123.440 123.440 122.257 1.183 RESID 28 (A): HA 4.160 4.160 4.145 0.015 RESID 28 (A): C 180.300 180.300 179.273 1.027 RESID 28 (A): CA 55.370 55.370 54.813 0.557 RESID 28 (A): CB 17.710 17.710 18.466 -0.756 RESID 28 (A): H 8.060 8.060 7.920 0.140 RESID 29 (K): N 119.940 119.940 119.155 0.785 RESID 29 (K): HA 4.207 4.207 3.995 0.212 RESID 29 (K): C 180.320 180.320 179.057 1.263 RESID 29 (K): CA 59.650 59.650 59.366 0.284 RESID 29 (K): CB 33.290 33.290 32.344 0.945 RESID 29 (K): H 7.850 7.850 7.969 -0.119 RESID 30 (I): N 121.080 121.080 120.426 0.654 RESID 30 (I): HA 3.507 3.507 3.611 -0.104 RESID 30 (I): C 178.310 178.310 177.193 1.117 RESID 30 (I): CA 66.150 66.150 65.185 0.965 RESID 30 (I): CB 36.800 36.800 38.045 -1.245 RESID 30 (I): H 8.280 8.280 8.210 0.070 RESID 31 (Q): N 123.490 123.490 120.622 2.868 RESID 31 (Q): HA 3.829 3.829 3.958 -0.129 RESID 31 (Q): C 178.890 178.890 178.261 0.629 RESID 31 (Q): CA 60.000 60.000 59.223 0.777 RESID 31 (Q): CB 27.720 27.720 28.398 -0.678 RESID 31 (Q): H 8.580 8.580 8.088 0.492 RESID 32 (D): N 119.360 119.360 118.243 1.117 RESID 32 (D): HA 4.354 4.354 4.392 -0.038 RESID 32 (D): C 177.250 177.250 178.005 -0.755 RESID 32 (D): CA 57.190 57.190 56.757 0.433 RESID 32 (D): CB 40.580 40.580 40.795 -0.215 RESID 32 (D): H 8.010 8.010 7.857 0.153 RESID 33 (K): N 115.130 115.130 117.836 -2.706 RESID 33 (K): HA 4.337 4.337 4.283 0.054 RESID 33 (K): C 177.870 177.870 178.245 -0.375 RESID 33 (K): CA 58.050 58.050 57.910 0.140 RESID 33 (K): CB 34.170 34.170 33.555 0.615 RESID 33 (K): H 7.430 7.430 7.651 -0.221 RESID 34 (E): N 113.870 113.870 116.628 -2.758 RESID 34 (E): HA 4.625 4.625 4.416 0.209 RESID 34 (E): C 177.840 177.840 177.567 0.273 RESID 34 (E): CA 55.170 55.170 56.409 -1.239 RESID 34 (E): CB 32.660 32.660 30.765 1.895 RESID 34 (E): H 8.740 8.740 7.773 0.967 RESID 35 (G): N 108.650 108.650 109.895 -1.245 RESID 35 (G): C 173.960 173.960 174.276 -0.316 RESID 35 (G): CA 46.080 46.080 45.815 0.265 RESID 35 (G): H 8.530 8.530 8.071 0.459 RESID 36 (I): N 119.880 119.880 116.907 2.973 RESID 36 (I): HA 4.445 4.445 4.597 -0.152 RESID 36 (I): C 173.590 173.590 173.803 -0.213 RESID 36 (I): CA 57.750 57.750 57.325 0.425 RESID 36 (I): CB 40.580 40.580 38.575 2.005 RESID 36 (I): H 6.150 6.150 7.353 -1.203 RESID 37 (P): HA 4.634 4.634 4.547 0.087 RESID 37 (P): C 176.940 176.940 176.757 0.183 RESID 37 (P): CA 61.660 61.660 61.659 0.001 RESID 37 (P): CB 31.850 31.850 30.758 1.092 RESID 38 (P): HA 4.117 4.117 4.145 -0.028 RESID 38 (P): C 178.320 178.320 178.383 -0.063 RESID 38 (P): CA 66.260 66.260 65.719 0.541 RESID 38 (P): CB 32.890 32.890 31.835 1.055 RESID 39 (D): N 113.380 113.380 118.346 -4.966 RESID 39 (D): HA 4.430 4.430 4.447 -0.017 RESID 39 (D): C 177.090 177.090 177.969 -0.879 RESID 39 (D): CA 55.640 55.640 56.598 -0.958 RESID 39 (D): CB 39.540 39.540 40.650 -1.109 RESID 39 (D): H 8.550 8.550 8.582 -0.032 RESID 40 (Q): N 116.780 116.780 117.392 -0.612 RESID 40 (Q): HA 4.464 4.464 4.264 0.200 RESID 40 (Q): C 175.380 175.380 175.859 -0.479 RESID 40 (Q): CA 55.640 55.640 56.715 -1.075 RESID 40 (Q): CB 30.140 30.140 29.485 0.655 RESID 40 (Q): H 7.820 7.820 8.294 -0.474 RESID 41 (Q): N 117.720 117.720 118.777 -1.057 RESID 41 (Q): HA 4.244 4.244 4.337 -0.093 RESID 41 (Q): C 176.300 176.300 175.452 0.848 RESID 41 (Q): CA 56.470 56.470 56.096 0.374 RESID 41 (Q): CB 31.650 31.650 29.564 2.086 RESID 41 (Q): H 7.480 7.480 7.212 0.268 RESID 42 (R): N 122.680 122.680 123.759 -1.079 RESID 42 (R): HA 4.500 4.500 4.656 -0.156 RESID 42 (R): C 174.050 174.050 174.213 -0.163 RESID 42 (R): CA 55.050 55.050 53.492 1.558 RESID 42 (R): CB 31.750 31.750 32.836 -1.086 RESID 42 (R): H 8.530 8.530 9.118 -0.588 RESID 43 (L): N 124.040 124.040 124.921 -0.881 RESID 43 (L): C 175.290 175.290 175.464 -0.174 RESID 43 (L): CA 52.980 52.980 53.775 -0.795 RESID 43 (L): CB 45.790 45.790 43.703 2.087 RESID 43 (L): H 8.820 8.820 8.885 -0.065 RESID 44 (I): N 121.920 121.920 123.623 -1.703 RESID 44 (I): HA 4.992 4.992 5.091 -0.099 RESID 44 (I): C 176.060 176.060 174.501 1.559 RESID 44 (I): CA 58.980 58.980 60.355 -1.375 RESID 44 (I): CB 41.420 41.420 40.826 0.594 RESID 44 (I): H 9.030 9.030 8.907 0.123 RESID 45 (F): N 125.390 125.390 128.081 -2.691 RESID 45 (F): HA 5.045 5.045 5.006 0.039 RESID 45 (F): C 174.470 174.470 174.660 -0.190 RESID 45 (F): CA 57.020 57.020 56.538 0.482 RESID 45 (F): CB 43.760 43.760 43.022 0.738 RESID 45 (F): H 8.830 8.830 8.696 0.134 RESID 46 (A): N 132.200 132.200 130.084 2.116 RESID 46 (A): HA 3.690 3.690 3.718 -0.028 RESID 46 (A): C 177.290 177.290 177.665 -0.375 RESID 46 (A): CA 52.540 52.540 52.288 0.252 RESID 46 (A): CB 16.570 16.570 16.367 0.203 RESID 46 (A): H 8.810 8.810 8.928 -0.118 RESID 47 (G): N 102.340 102.340 104.568 -2.228 RESID 47 (G): C 173.810 173.810 174.312 -0.502 RESID 47 (G): CA 45.350 45.350 44.793 0.557 RESID 47 (G): H 8.130 8.130 8.524 -0.394 RESID 48 (K): N 121.570 121.570 121.256 0.314 RESID 48 (K): HA 4.622 4.622 4.625 -0.003 RESID 48 (K): C 174.700 174.700 175.319 -0.619 RESID 48 (K): CA 54.550 54.550 54.811 -0.261 RESID 48 (K): CB 34.530 34.530 34.733 -0.203 RESID 48 (K): H 7.980 7.980 7.876 0.104 RESID 49 (Q): N 122.410 122.410 121.325 1.085 RESID 49 (Q): HA 4.560 4.560 4.506 0.054 RESID 49 (Q): C 175.670 175.670 176.112 -0.442 RESID 49 (Q): CA 55.740 55.740 56.097 -0.357 RESID 49 (Q): CB 29.000 29.000 29.058 -0.059 RESID 49 (Q): H 8.600 8.600 8.435 0.165 RESID 50 (L): N 125.520 125.520 128.586 -3.066 RESID 50 (L): HA 4.090 4.090 4.038 0.052 RESID 50 (L): C 176.660 176.660 176.270 0.390 RESID 50 (L): CA 54.240 54.240 54.599 -0.359 RESID 50 (L): CB 41.570 41.570 41.627 -0.057 RESID 50 (L): H 8.530 8.530 8.918 -0.388 RESID 51 (E): N 122.940 122.940 122.161 0.779 RESID 51 (E): HA 4.488 4.488 4.645 -0.157 RESID 51 (E): C 175.870 175.870 177.093 -1.223 RESID 51 (E): CA 55.960 55.960 54.834 1.126 RESID 51 (E): CB 31.570 31.570 32.276 -0.706 RESID 51 (E): H 8.400 8.400 8.619 -0.219 RESID 52 (D): N 120.030 120.030 124.018 -3.988 RESID 52 (D): HA 4.359 4.359 4.376 -0.017 RESID 52 (D): C 177.330 177.330 177.123 0.207 RESID 52 (D): CA 56.960 56.960 58.085 -1.125 RESID 52 (D): CB 40.850 40.850 40.969 -0.119 RESID 52 (D): H 8.160 8.160 8.828 -0.667 RESID 53 (G): N 106.660 106.660 103.695 2.965 RESID 53 (G): C 174.870 174.870 174.496 0.374 RESID 53 (G): CA 45.170 45.170 44.550 0.620 RESID 53 (G): H 9.390 9.390 8.487 0.903 RESID 54 (R): N 119.050 119.050 120.359 -1.309 RESID 54 (R): HA 4.695 4.695 4.703 -0.008 RESID 54 (R): C 175.350 175.350 175.703 -0.353 RESID 54 (R): CA 54.390 54.390 54.479 -0.089 RESID 54 (R): CB 32.650 32.650 32.712 -0.061 RESID 54 (R): H 7.460 7.460 7.356 0.104 RESID 55 (T): N 108.400 108.400 112.905 -4.505 RESID 55 (T): HA 5.240 5.240 4.939 0.301 RESID 55 (T): C 176.560 176.560 176.004 0.556 RESID 55 (T): CA 59.690 59.690 60.627 -0.937 RESID 55 (T): CB 72.260 72.260 70.749 1.511 RESID 55 (T): H 8.730 8.730 8.661 0.069 RESID 56 (L): N 117.920 117.920 121.124 -3.204 RESID 56 (L): HA 4.060 4.060 4.127 -0.067 RESID 56 (L): C 180.810 180.810 179.030 1.780 RESID 56 (L): CA 58.710 58.710 57.909 0.801 RESID 56 (L): CB 40.370 40.370 41.454 -1.084 RESID 56 (L): H 8.140 8.140 8.383 -0.243 RESID 57 (S): N 113.330 113.330 116.274 -2.944 RESID 57 (S): HA 4.370 4.370 4.207 0.163 RESID 57 (S): C 178.310 178.310 176.870 1.440 RESID 57 (S): CA 61.080 61.080 62.343 -1.264 RESID 57 (S): CB 62.530 62.530 62.746 -0.216 RESID 57 (S): H 8.470 8.470 8.021 0.449 RESID 58 (D): N 124.190 124.190 121.586 2.604 RESID 58 (D): HA 4.296 4.296 4.378 -0.082 RESID 58 (D): C 177.400 177.400 176.872 0.528 RESID 58 (D): CA 57.180 57.180 56.787 0.393 RESID 58 (D): CB 40.100 40.100 40.630 -0.530 RESID 58 (D): H 7.930 7.930 8.023 -0.093 RESID 59 (Y): N 115.510 115.510 115.718 -0.208 RESID 59 (Y): HA 4.670 4.670 4.675 -0.005 RESID 59 (Y): C 174.700 174.700 174.989 -0.289 RESID 59 (Y): CA 58.250 58.250 57.288 0.962 RESID 59 (Y): CB 40.070 40.070 38.607 1.463 RESID 59 (Y): H 7.250 7.250 7.231 0.019 RESID 60 (N): N 115.900 115.900 117.791 -1.891 RESID 60 (N): HA 4.355 4.355 4.414 -0.059 RESID 60 (N): C 174.340 174.340 174.721 -0.381 RESID 60 (N): CA 54.120 54.120 54.190 -0.070 RESID 60 (N): CB 37.410 37.410 37.084 0.326 RESID 60 (N): H 8.150 8.150 7.899 0.251 RESID 61 (I): N 118.600 118.600 120.347 -1.747 RESID 61 (I): HA 3.393 3.393 3.855 -0.462 RESID 61 (I): C 174.610 174.610 175.248 -0.638 RESID 61 (I): CA 62.420 62.420 61.960 0.460 RESID 61 (I): CB 36.740 36.740 37.800 -1.060 RESID 61 (I): H 7.250 7.250 8.087 -0.837 RESID 62 (Q): N 124.740 124.740 126.477 -1.737 RESID 62 (Q): HA 4.506 4.506 4.760 -0.254 RESID 62 (Q): C 175.970 175.970 175.576 0.394 RESID 62 (Q): CA 53.660 53.660 52.877 0.783 RESID 62 (Q): CB 31.650 31.650 30.686 0.964 RESID 62 (Q): H 7.610 7.610 7.968 -0.358 RESID 63 (K): N 120.300 120.300 121.056 -0.756 RESID 63 (K): HA 4.001 4.001 4.198 -0.197 RESID 63 (K): C 175.810 175.810 177.045 -1.235 RESID 63 (K): CA 57.790 57.790 57.561 0.229 RESID 63 (K): CB 32.650 32.650 32.363 0.287 RESID 63 (K): H 8.490 8.490 8.512 -0.022 RESID 64 (E): N 113.950 113.950 118.301 -4.351 RESID 64 (E): HA 3.465 3.465 3.484 -0.019 RESID 64 (E): C 175.250 175.250 175.754 -0.504 RESID 64 (E): CA 57.890 57.890 57.807 0.083 RESID 64 (E): CB 25.900 25.900 29.015 -3.115 RESID 64 (E): H 9.280 9.280 8.574 0.706 RESID 65 (S): N 114.730 114.730 116.069 -1.339 RESID 65 (S): HA 4.640 4.640 4.419 0.221 RESID 65 (S): C 172.160 172.160 173.939 -1.779 RESID 65 (S): CA 60.890 60.890 60.420 0.470 RESID 65 (S): CB 64.910 64.910 63.972 0.938 RESID 65 (S): H 7.670 7.670 7.332 0.338 RESID 66 (T): N 117.110 117.110 119.695 -2.585 RESID 66 (T): HA 5.270 5.270 4.955 0.315 RESID 66 (T): C 173.950 173.950 174.034 -0.084 RESID 66 (T): CA 62.340 62.340 61.945 0.395 RESID 66 (T): CB 70.080 70.080 70.545 -0.465 RESID 66 (T): H 8.730 8.730 8.490 0.240 RESID 67 (L): N 127.110 127.110 126.674 0.436 RESID 67 (L): HA 5.060 5.060 4.794 0.266 RESID 67 (L): C 175.770 175.770 175.710 0.060 RESID 67 (L): CA 53.900 53.900 53.816 0.084 RESID 67 (L): CB 44.260 44.260 44.050 0.210 RESID 67 (L): H 9.410 9.410 9.150 0.260 RESID 68 (H): N 118.380 118.380 120.099 -1.719 RESID 68 (H): HA 5.240 5.240 5.286 -0.046 RESID 68 (H): C 173.150 173.150 173.814 -0.664 RESID 68 (H): CA 55.000 55.000 54.564 0.436 RESID 68 (H): CB 30.530 30.530 32.500 -1.970 RESID 68 (H): H 9.230 9.230 8.970 0.260 RESID 69 (L): N 124.460 124.460 130.608 -6.148 RESID 69 (L): HA 5.190 5.190 5.024 0.166 RESID 69 (L): C 175.270 175.270 174.256 1.014 RESID 69 (L): CA 53.890 53.890 53.404 0.486 RESID 69 (L): CB 44.380 44.380 44.072 0.308 RESID 69 (L): H 8.340 8.340 8.354 -0.014 RESID 70 (V): N 126.940 126.940 124.394 2.546 RESID 70 (V): HA 4.350 4.350 4.543 -0.193 RESID 70 (V): C 174.000 174.000 173.556 0.444 RESID 70 (V): CA 60.800 60.800 59.520 1.280 RESID 70 (V): CB 34.910 34.910 35.862 -0.952 RESID 70 (V): H 9.200 9.200 8.970 0.230 RESID 71 (L): N 123.130 123.130 123.011 0.119 RESID 71 (L): HA 5.060 5.060 5.123 -0.063 RESID 71 (L): C 177.830 177.830 177.794 0.036 RESID 71 (L): CA 53.940 53.940 52.670 1.270 RESID 71 (L): CB 42.850 42.850 42.666 0.184 RESID 71 (L): H 8.120 8.120 8.323 -0.203 RESID 72 (R): N 123.490 123.490 122.931 0.559 RESID 72 (R): HA 4.301 4.301 4.227 0.074 RESID 72 (R): C 175.350 175.350 175.446 -0.096 RESID 72 (R): CA 55.610 55.610 57.020 -1.410 RESID 72 (R): CB 31.350 31.350 31.009 0.341 RESID 72 (R): H 8.580 8.580 8.448 0.132 N HA C CA CB H RESID 3 (I): -0.769 -0.164 -1.016 0.632 0.308 -0.505 RESID 4 (F): -1.096 0.038 0.279 -0.049 -0.923 -0.023 RESID 5 (V): -0.999 0.079 0.538 -0.836 -1.081 -0.002 RESID 6 (K): 1.183 0.449 0.867 0.342 0.354 -0.287 RESID 7 (T): 0.120 0.569 0.145 -0.686 0.496 0.636 RESID 8 (L): 0.348 0.108 0.576 -0.781 0.185 0.230 RESID 9 (T): -0.756 0.286 -0.279 -1.747 0.645 -0.053 RESID 10 (G): -1.387 ----- -0.013 0.300 ----- -0.102 RESID 11 (K): -1.029 -0.142 -0.245 1.371 0.288 -0.637 RESID 12 (T): -0.474 0.347 -0.707 -1.054 0.446 0.103 RESID 13 (I): 4.748 -0.141 0.165 0.499 -0.212 0.324 RESID 14 (T): -1.148 -0.381 -0.059 -0.515 -0.362 0.079 RESID 15 (L): -0.192 -0.034 -0.279 -1.031 1.454 -0.400 RESID 16 (E): 0.104 -0.478 -0.168 -0.332 -1.571 -0.512 RESID 17 (V): -0.402 -0.181 -0.522 -0.584 0.812 0.469 RESID 18 (E): -2.608 0.320 1.138 -0.033 -0.052 0.401 RESID 19 (P): ----- -0.121 -2.753 -0.101 0.006 ----- RESID 20 (S): -5.819 0.076 -0.010 -1.195 0.659 -1.009 RESID 21 (D): -1.874 -0.061 0.554 0.583 -0.935 0.344 RESID 22 (T): -5.410 -0.079 0.235 -1.419 0.837 -0.296 RESID 23 (I): -1.712 -0.009 1.300 -1.474 -2.025 -0.113 RESID 24 (E): 0.762 0.048 -0.179 0.243 -1.128 1.410 RESID 25 (N): 2.678 0.017 0.606 -0.014 -0.284 0.374 RESID 26 (V): 1.272 -0.157 -0.270 0.848 0.004 -0.319 RESID 27 (K): -0.737 0.388 1.386 -0.418 1.606 0.204 RESID 28 (A): 1.183 0.015 1.027 0.557 -0.756 0.140 RESID 29 (K): 0.785 0.212 1.263 0.284 0.945 -0.119 RESID 30 (I): 0.654 -0.104 1.117 0.965 -1.245 0.070 RESID 31 (Q): 2.868 -0.129 0.629 0.777 -0.678 0.492 RESID 32 (D): 1.117 -0.038 -0.755 0.433 -0.215 0.153 RESID 33 (K): -2.706 0.054 -0.375 0.140 0.615 -0.221 RESID 34 (E): -2.758 0.209 0.273 -1.239 1.895 0.967 RESID 35 (G): -1.245 ----- -0.316 0.265 ----- 0.459 RESID 36 (I): 2.973 -0.152 -0.213 0.425 2.005 -1.203 RESID 37 (P): ----- 0.087 0.183 0.001 1.092 ----- RESID 38 (P): ----- -0.028 -0.063 0.541 1.055 ----- RESID 39 (D): -4.966 -0.017 -0.879 -0.958 -1.109 -0.032 RESID 40 (Q): -0.612 0.200 -0.479 -1.075 0.655 -0.474 RESID 41 (Q): -1.057 -0.093 0.848 0.374 2.086 0.268 RESID 42 (R): -1.079 -0.156 -0.163 1.558 -1.086 -0.588 RESID 43 (L): -0.881 ----- -0.174 -0.795 2.087 -0.065 RESID 44 (I): -1.703 -0.099 1.559 -1.375 0.594 0.123 RESID 45 (F): -2.691 0.039 -0.190 0.482 0.738 0.134 RESID 46 (A): 2.116 -0.028 -0.375 0.252 0.203 -0.118 RESID 47 (G): -2.228 ----- -0.502 0.557 ----- -0.394 RESID 48 (K): 0.314 -0.003 -0.619 -0.261 -0.203 0.104 RESID 49 (Q): 1.085 0.054 -0.442 -0.357 -0.059 0.165 RESID 50 (L): -3.066 0.052 0.390 -0.359 -0.057 -0.388 RESID 51 (E): 0.779 -0.157 -1.223 1.126 -0.706 -0.219 RESID 52 (D): -3.988 -0.017 0.207 -1.125 -0.119 -0.667 RESID 53 (G): 2.965 ----- 0.374 0.620 ----- 0.903 RESID 54 (R): -1.309 -0.008 -0.353 -0.089 -0.061 0.104 RESID 55 (T): -4.505 0.301 0.556 -0.937 1.511 0.069 RESID 56 (L): -3.204 -0.067 1.780 0.801 -1.084 -0.243 RESID 57 (S): -2.944 0.163 1.440 -1.264 -0.216 0.449 RESID 58 (D): 2.604 -0.082 0.528 0.393 -0.530 -0.093 RESID 59 (Y): -0.208 -0.005 -0.289 0.962 1.463 0.019 RESID 60 (N): -1.891 -0.059 -0.381 -0.070 0.326 0.251 RESID 61 (I): -1.747 -0.462 -0.638 0.460 -1.060 -0.837 RESID 62 (Q): -1.737 -0.254 0.394 0.783 0.964 -0.358 RESID 63 (K): -0.756 -0.197 -1.235 0.229 0.287 -0.022 RESID 64 (E): -4.351 -0.019 -0.504 0.083 -3.115 0.706 RESID 65 (S): -1.339 0.221 -1.779 0.470 0.938 0.338 RESID 66 (T): -2.585 0.315 -0.084 0.395 -0.465 0.240 RESID 67 (L): 0.436 0.266 0.060 0.084 0.210 0.260 RESID 68 (H): -1.719 -0.046 -0.664 0.436 -1.970 0.260 RESID 69 (L): -6.148 0.166 1.014 0.486 0.308 -0.014 RESID 70 (V): 2.546 -0.193 0.444 1.280 -0.952 0.230 RESID 71 (L): 0.119 -0.063 0.036 1.270 0.184 -0.203 RESID 72 (R): 0.559 0.074 -0.096 -1.410 0.341 0.132 DATA CS_STAT_INFO N RMS: 2.395 ppm Count: 68 Average Difference: 0.755 +/- 2.290 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 74 Average Difference: -0.034 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.775 ppm Count: 71 Average Difference: -0.040 +/- 0.779 ppm DATA CS_STAT_INFO CA RMS: 0.787 ppm Count: 71 Average Difference: 0.010 +/- 0.793 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 67 Average Difference: -0.065 +/- 1.025 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 68 Average Difference: -0.026 +/- 0.447 ppm ############################################################################ For conformer 154: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.103 1.117 RESID 2 (Q): HA 5.249 5.249 5.369 -0.120 RESID 2 (Q): C 175.920 175.920 175.066 0.854 RESID 2 (Q): CA 55.080 55.080 55.063 0.017 RESID 2 (Q): CB 30.760 30.760 30.335 0.425 RESID 2 (Q): H 8.900 8.900 8.422 0.478 RESID 3 (I): N 115.340 115.340 119.118 -3.778 RESID 3 (I): HA 4.213 4.213 4.389 -0.176 RESID 3 (I): C 172.450 172.450 173.323 -0.873 RESID 3 (I): CA 59.570 59.570 59.261 0.309 RESID 3 (I): CB 42.210 42.210 42.044 0.167 RESID 3 (I): H 8.320 8.320 8.250 0.070 RESID 4 (F): N 118.110 118.110 120.549 -2.439 RESID 4 (F): HA 5.630 5.630 5.300 0.330 RESID 4 (F): C 175.320 175.320 175.048 0.272 RESID 4 (F): CA 55.210 55.210 55.584 -0.374 RESID 4 (F): CB 41.480 41.480 41.456 0.024 RESID 4 (F): H 8.610 8.610 8.441 0.169 RESID 5 (V): N 121.000 121.000 123.571 -2.571 RESID 5 (V): HA 4.725 4.725 5.138 -0.413 RESID 5 (V): C 174.870 174.870 175.040 -0.170 RESID 5 (V): CA 60.620 60.620 61.311 -0.691 RESID 5 (V): CB 34.230 34.230 33.351 0.879 RESID 5 (V): H 9.300 9.300 8.830 0.470 RESID 6 (K): N 127.520 127.520 126.887 0.633 RESID 6 (K): HA 5.367 5.367 5.529 -0.162 RESID 6 (K): C 177.140 177.140 176.763 0.377 RESID 6 (K): CA 54.520 54.520 54.116 0.404 RESID 6 (K): CB 35.050 35.050 35.996 -0.946 RESID 6 (K): H 8.820 8.820 9.407 -0.587 RESID 7 (T): N 115.400 115.400 116.359 -0.959 RESID 7 (T): HA 4.970 4.970 4.893 0.077 RESID 7 (T): C 176.910 176.910 177.319 -0.409 RESID 7 (T): CA 60.470 60.470 60.814 -0.344 RESID 7 (T): CB 70.630 70.630 70.359 0.271 RESID 7 (T): H 8.730 8.730 8.758 -0.028 RESID 8 (L): N 121.330 121.330 120.550 0.780 RESID 8 (L): HA 4.310 4.310 4.411 -0.101 RESID 8 (L): C 178.800 178.800 176.988 1.812 RESID 8 (L): CA 57.580 57.580 57.634 -0.054 RESID 8 (L): CB 41.970 41.970 41.087 0.883 RESID 8 (L): H 9.100 9.100 8.496 0.604 RESID 9 (T): N 105.590 105.590 105.410 0.180 RESID 9 (T): HA 4.428 4.428 4.472 -0.044 RESID 9 (T): C 175.520 175.520 175.455 0.065 RESID 9 (T): CA 61.400 61.400 61.165 0.235 RESID 9 (T): CB 69.140 69.140 69.148 -0.008 RESID 9 (T): H 7.630 7.630 7.651 -0.021 RESID 10 (G): N 108.890 108.890 110.663 -1.773 RESID 10 (G): C 174.070 174.070 173.696 0.374 RESID 10 (G): CA 45.460 45.460 44.870 0.590 RESID 10 (G): H 7.810 7.810 8.044 -0.234 RESID 11 (K): N 121.600 121.600 122.186 -0.586 RESID 11 (K): HA 4.361 4.361 4.527 -0.166 RESID 11 (K): C 175.940 175.940 175.852 0.088 RESID 11 (K): CA 56.280 56.280 55.720 0.560 RESID 11 (K): CB 33.200 33.200 33.695 -0.495 RESID 11 (K): H 7.280 7.280 7.971 -0.691 RESID 12 (T): N 120.440 120.440 121.520 -1.080 RESID 12 (T): HA 5.046 5.046 5.055 -0.009 RESID 12 (T): C 174.320 174.320 174.812 -0.492 RESID 12 (T): CA 62.390 62.390 62.292 0.098 RESID 12 (T): CB 69.910 69.910 69.451 0.459 RESID 12 (T): H 8.650 8.650 8.384 0.266 RESID 13 (I): N 127.110 127.110 128.056 -0.946 RESID 13 (I): HA 4.544 4.544 4.440 0.104 RESID 13 (I): C 175.220 175.220 174.798 0.422 RESID 13 (I): CA 59.980 59.980 61.065 -1.085 RESID 13 (I): CB 40.950 40.950 40.034 0.916 RESID 13 (I): H 9.450 9.450 8.855 0.595 RESID 14 (T): N 121.520 121.520 123.068 -1.548 RESID 14 (T): HA 4.964 4.964 4.786 0.178 RESID 14 (T): C 173.790 173.790 173.683 0.107 RESID 14 (T): CA 61.940 61.940 62.333 -0.393 RESID 14 (T): CB 69.650 69.650 69.586 0.064 RESID 14 (T): H 8.710 8.710 8.493 0.217 RESID 15 (L): N 124.800 124.800 125.475 -0.675 RESID 15 (L): HA 4.780 4.780 4.797 -0.017 RESID 15 (L): C 174.670 174.670 175.296 -0.626 RESID 15 (L): CA 52.830 52.830 53.595 -0.765 RESID 15 (L): CB 47.070 47.070 45.462 1.609 RESID 15 (L): H 8.710 8.710 8.507 0.203 RESID 16 (E): N 122.160 122.160 121.121 1.039 RESID 16 (E): HA 4.917 4.917 5.452 -0.535 RESID 16 (E): C 175.860 175.860 175.823 0.037 RESID 16 (E): CA 54.820 54.820 55.232 -0.412 RESID 16 (E): CB 29.450 29.450 31.999 -2.549 RESID 16 (E): H 8.140 8.140 8.596 -0.456 RESID 17 (V): N 117.210 117.210 118.313 -1.103 RESID 17 (V): HA 4.714 4.714 4.843 -0.129 RESID 17 (V): C 174.160 174.160 174.534 -0.374 RESID 17 (V): CA 58.430 58.430 58.937 -0.506 RESID 17 (V): CB 36.400 36.400 35.762 0.638 RESID 17 (V): H 8.900 8.900 8.706 0.194 RESID 18 (E): N 118.990 118.990 121.279 -2.289 RESID 18 (E): HA 5.079 5.079 4.879 0.200 RESID 18 (E): C 176.160 176.160 175.537 0.623 RESID 18 (E): CA 52.720 52.720 52.182 0.538 RESID 18 (E): CB 30.310 30.310 30.634 -0.324 RESID 18 (E): H 8.640 8.640 8.521 0.119 RESID 19 (P): HA 4.141 4.141 4.299 -0.158 RESID 19 (P): C 175.310 175.310 177.474 -2.164 RESID 19 (P): CA 65.470 65.470 65.052 0.418 RESID 19 (P): CB 31.950 31.950 31.865 0.085 RESID 20 (S): N 103.400 103.400 110.457 -7.057 RESID 20 (S): HA 4.370 4.370 4.360 0.010 RESID 20 (S): C 174.660 174.660 174.484 0.176 RESID 20 (S): CA 57.400 57.400 59.602 -2.202 RESID 20 (S): CB 63.370 63.370 62.941 0.429 RESID 20 (S): H 7.040 7.040 8.126 -1.086 RESID 21 (D): N 123.480 123.480 122.999 0.481 RESID 21 (D): HA 4.695 4.695 4.513 0.182 RESID 21 (D): C 176.360 176.360 175.889 0.471 RESID 21 (D): CA 55.700 55.700 55.751 -0.051 RESID 21 (D): CB 40.800 40.800 41.255 -0.456 RESID 21 (D): H 8.030 8.030 7.432 0.598 RESID 22 (T): N 108.800 108.800 113.185 -4.385 RESID 22 (T): HA 4.920 4.920 4.995 -0.075 RESID 22 (T): C 176.750 176.750 176.425 0.325 RESID 22 (T): CA 59.690 59.690 60.250 -0.560 RESID 22 (T): CB 71.200 71.200 70.798 0.402 RESID 22 (T): H 7.900 7.900 8.877 -0.977 RESID 23 (I): N 121.190 121.190 121.723 -0.533 RESID 23 (I): HA 3.657 3.657 3.820 -0.163 RESID 23 (I): C 179.040 179.040 177.712 1.328 RESID 23 (I): CA 62.260 62.260 62.824 -0.564 RESID 23 (I): CB 34.350 34.350 36.318 -1.968 RESID 23 (I): H 8.560 8.560 8.552 0.008 RESID 24 (E): N 120.830 120.830 121.832 -1.002 RESID 24 (E): HA 3.917 3.917 3.876 0.041 RESID 24 (E): C 178.640 178.640 178.614 0.026 RESID 24 (E): CA 60.220 60.220 60.393 -0.173 RESID 24 (E): CB 28.280 28.280 29.450 -1.170 RESID 24 (E): H 9.760 9.760 8.500 1.260 RESID 25 (N): N 120.570 120.570 118.321 2.249 RESID 25 (N): HA 4.525 4.525 4.436 0.089 RESID 25 (N): C 178.380 178.380 178.082 0.298 RESID 25 (N): CA 56.060 56.060 56.292 -0.232 RESID 25 (N): CB 38.450 38.450 38.443 0.007 RESID 25 (N): H 7.920 7.920 7.982 -0.062 RESID 26 (V): N 121.710 121.710 120.898 0.812 RESID 26 (V): HA 3.397 3.397 3.617 -0.220 RESID 26 (V): C 177.950 177.950 177.606 0.344 RESID 26 (V): CA 67.660 67.660 66.561 1.099 RESID 26 (V): CB 30.840 30.840 31.091 -0.251 RESID 26 (V): H 8.070 8.070 8.429 -0.359 RESID 27 (K): N 118.860 118.860 120.166 -1.306 RESID 27 (K): HA 4.580 4.580 4.178 0.402 RESID 27 (K): C 180.550 180.550 179.194 1.356 RESID 27 (K): CA 59.250 59.250 59.812 -0.562 RESID 27 (K): CB 33.730 33.730 32.212 1.518 RESID 27 (K): H 8.560 8.560 8.497 0.063 RESID 28 (A): N 123.440 123.440 121.818 1.622 RESID 28 (A): HA 4.160 4.160 4.195 -0.035 RESID 28 (A): C 180.300 180.300 178.861 1.439 RESID 28 (A): CA 55.370 55.370 54.631 0.739 RESID 28 (A): CB 17.710 17.710 18.588 -0.878 RESID 28 (A): H 8.060 8.060 8.335 -0.275 RESID 29 (K): N 119.940 119.940 119.877 0.063 RESID 29 (K): HA 4.207 4.207 4.042 0.165 RESID 29 (K): C 180.320 180.320 179.177 1.143 RESID 29 (K): CA 59.650 59.650 59.317 0.333 RESID 29 (K): CB 33.290 33.290 32.437 0.853 RESID 29 (K): H 7.850 7.850 7.973 -0.123 RESID 30 (I): N 121.080 121.080 119.935 1.145 RESID 30 (I): HA 3.507 3.507 3.627 -0.120 RESID 30 (I): C 178.310 178.310 177.403 0.907 RESID 30 (I): CA 66.150 66.150 64.707 1.443 RESID 30 (I): CB 36.800 36.800 37.725 -0.925 RESID 30 (I): H 8.280 8.280 8.198 0.082 RESID 31 (Q): N 123.490 123.490 120.206 3.284 RESID 31 (Q): HA 3.829 3.829 3.850 -0.021 RESID 31 (Q): C 178.890 178.890 178.315 0.575 RESID 31 (Q): CA 60.000 60.000 59.541 0.459 RESID 31 (Q): CB 27.720 27.720 28.332 -0.613 RESID 31 (Q): H 8.580 8.580 7.759 0.821 RESID 32 (D): N 119.360 119.360 119.759 -0.399 RESID 32 (D): HA 4.354 4.354 4.386 -0.032 RESID 32 (D): C 177.250 177.250 177.949 -0.699 RESID 32 (D): CA 57.190 57.190 56.927 0.263 RESID 32 (D): CB 40.580 40.580 40.739 -0.159 RESID 32 (D): H 8.010 8.010 7.925 0.085 RESID 33 (K): N 115.130 115.130 117.655 -2.525 RESID 33 (K): HA 4.337 4.337 4.227 0.110 RESID 33 (K): C 177.870 177.870 177.814 0.056 RESID 33 (K): CA 58.050 58.050 58.291 -0.241 RESID 33 (K): CB 34.170 34.170 33.145 1.025 RESID 33 (K): H 7.430 7.430 7.733 -0.303 RESID 34 (E): N 113.870 113.870 114.901 -1.031 RESID 34 (E): HA 4.625 4.625 4.505 0.120 RESID 34 (E): C 177.840 177.840 177.262 0.578 RESID 34 (E): CA 55.170 55.170 55.824 -0.654 RESID 34 (E): CB 32.660 32.660 30.922 1.738 RESID 34 (E): H 8.740 8.740 8.085 0.655 RESID 35 (G): N 108.650 108.650 108.859 -0.209 RESID 35 (G): C 173.960 173.960 174.323 -0.363 RESID 35 (G): CA 46.080 46.080 45.737 0.343 RESID 35 (G): H 8.530 8.530 8.293 0.237 RESID 36 (I): N 119.880 119.880 121.992 -2.112 RESID 36 (I): HA 4.445 4.445 4.316 0.129 RESID 36 (I): C 173.590 173.590 174.059 -0.469 RESID 36 (I): CA 57.750 57.750 57.882 -0.132 RESID 36 (I): CB 40.580 40.580 38.822 1.758 RESID 36 (I): H 6.150 6.150 7.678 -1.528 RESID 37 (P): HA 4.634 4.634 4.453 0.181 RESID 37 (P): C 176.940 176.940 176.076 0.864 RESID 37 (P): CA 61.660 61.660 62.154 -0.494 RESID 37 (P): CB 31.850 31.850 31.489 0.361 RESID 38 (P): HA 4.117 4.117 4.197 -0.080 RESID 38 (P): C 178.320 178.320 177.826 0.494 RESID 38 (P): CA 66.260 66.260 65.515 0.745 RESID 38 (P): CB 32.890 32.890 31.906 0.984 RESID 39 (D): N 113.380 113.380 113.709 -0.329 RESID 39 (D): HA 4.430 4.430 4.564 -0.134 RESID 39 (D): C 177.090 177.090 176.940 0.150 RESID 39 (D): CA 55.640 55.640 54.763 0.877 RESID 39 (D): CB 39.540 39.540 40.660 -1.121 RESID 39 (D): H 8.550 8.550 8.377 0.173 RESID 40 (Q): N 116.780 116.780 117.745 -0.965 RESID 40 (Q): HA 4.464 4.464 4.429 0.035 RESID 40 (Q): C 175.380 175.380 175.348 0.032 RESID 40 (Q): CA 55.640 55.640 55.904 -0.264 RESID 40 (Q): CB 30.140 30.140 29.688 0.452 RESID 40 (Q): H 7.820 7.820 7.656 0.164 RESID 41 (Q): N 117.720 117.720 118.879 -1.159 RESID 41 (Q): HA 4.244 4.244 4.420 -0.176 RESID 41 (Q): C 176.300 176.300 175.058 1.242 RESID 41 (Q): CA 56.470 56.470 55.443 1.027 RESID 41 (Q): CB 31.650 31.650 29.949 1.701 RESID 41 (Q): H 7.480 7.480 7.203 0.277 RESID 42 (R): N 122.680 122.680 126.101 -3.421 RESID 42 (R): HA 4.500 4.500 4.596 -0.096 RESID 42 (R): C 174.050 174.050 174.155 -0.105 RESID 42 (R): CA 55.050 55.050 54.820 0.230 RESID 42 (R): CB 31.750 31.750 32.535 -0.785 RESID 42 (R): H 8.530 8.530 8.689 -0.159 RESID 43 (L): N 124.040 124.040 127.505 -3.465 RESID 43 (L): C 175.290 175.290 175.802 -0.512 RESID 43 (L): CA 52.980 52.980 53.759 -0.779 RESID 43 (L): CB 45.790 45.790 43.893 1.897 RESID 43 (L): H 8.820 8.820 8.812 0.008 RESID 44 (I): N 121.920 121.920 121.956 -0.036 RESID 44 (I): HA 4.992 4.992 4.887 0.105 RESID 44 (I): C 176.060 176.060 174.163 1.897 RESID 44 (I): CA 58.980 58.980 60.499 -1.519 RESID 44 (I): CB 41.420 41.420 41.303 0.117 RESID 44 (I): H 9.030 9.030 8.603 0.427 RESID 45 (F): N 125.390 125.390 127.438 -2.048 RESID 45 (F): HA 5.045 5.045 5.007 0.038 RESID 45 (F): C 174.470 174.470 174.463 0.007 RESID 45 (F): CA 57.020 57.020 56.884 0.136 RESID 45 (F): CB 43.760 43.760 43.366 0.394 RESID 45 (F): H 8.830 8.830 8.602 0.228 RESID 46 (A): N 132.200 132.200 128.186 4.014 RESID 46 (A): HA 3.690 3.690 3.633 0.057 RESID 46 (A): C 177.290 177.290 177.555 -0.265 RESID 46 (A): CA 52.540 52.540 52.220 0.320 RESID 46 (A): CB 16.570 16.570 16.692 -0.122 RESID 46 (A): H 8.810 8.810 8.344 0.466 RESID 47 (G): N 102.340 102.340 105.062 -2.722 RESID 47 (G): C 173.810 173.810 174.420 -0.610 RESID 47 (G): CA 45.350 45.350 44.768 0.582 RESID 47 (G): H 8.130 8.130 8.405 -0.275 RESID 48 (K): N 121.570 121.570 122.190 -0.620 RESID 48 (K): HA 4.622 4.622 4.679 -0.057 RESID 48 (K): C 174.700 174.700 175.281 -0.581 RESID 48 (K): CA 54.550 54.550 54.848 -0.298 RESID 48 (K): CB 34.530 34.530 34.316 0.214 RESID 48 (K): H 7.980 7.980 7.778 0.202 RESID 49 (Q): N 122.410 122.410 120.775 1.635 RESID 49 (Q): HA 4.560 4.560 4.632 -0.072 RESID 49 (Q): C 175.670 175.670 175.758 -0.088 RESID 49 (Q): CA 55.740 55.740 55.775 -0.035 RESID 49 (Q): CB 29.000 29.000 28.825 0.175 RESID 49 (Q): H 8.600 8.600 8.385 0.215 RESID 50 (L): N 125.520 125.520 126.665 -1.145 RESID 50 (L): HA 4.090 4.090 4.110 -0.020 RESID 50 (L): C 176.660 176.660 176.708 -0.048 RESID 50 (L): CA 54.240 54.240 54.718 -0.478 RESID 50 (L): CB 41.570 41.570 42.113 -0.543 RESID 50 (L): H 8.530 8.530 8.293 0.237 RESID 51 (E): N 122.940 122.940 122.669 0.271 RESID 51 (E): HA 4.488 4.488 4.521 -0.033 RESID 51 (E): C 175.870 175.870 177.050 -1.180 RESID 51 (E): CA 55.960 55.960 54.645 1.315 RESID 51 (E): CB 31.570 31.570 32.228 -0.658 RESID 51 (E): H 8.400 8.400 8.470 -0.070 RESID 52 (D): N 120.030 120.030 126.234 -6.204 RESID 52 (D): HA 4.359 4.359 4.440 -0.081 RESID 52 (D): C 177.330 177.330 177.715 -0.385 RESID 52 (D): CA 56.960 56.960 57.619 -0.659 RESID 52 (D): CB 40.850 40.850 40.852 -0.003 RESID 52 (D): H 8.160 8.160 8.889 -0.729 RESID 53 (G): N 106.660 106.660 105.943 0.717 RESID 53 (G): C 174.870 174.870 173.656 1.214 RESID 53 (G): CA 45.170 45.170 44.689 0.481 RESID 53 (G): H 9.390 9.390 8.585 0.805 RESID 54 (R): N 119.050 119.050 120.585 -1.535 RESID 54 (R): HA 4.695 4.695 4.677 0.018 RESID 54 (R): C 175.350 175.350 175.818 -0.468 RESID 54 (R): CA 54.390 54.390 53.692 0.698 RESID 54 (R): CB 32.650 32.650 32.967 -0.317 RESID 54 (R): H 7.460 7.460 7.428 0.032 RESID 55 (T): N 108.400 108.400 112.839 -4.439 RESID 55 (T): HA 5.240 5.240 4.865 0.375 RESID 55 (T): C 176.560 176.560 176.152 0.408 RESID 55 (T): CA 59.690 59.690 60.756 -1.066 RESID 55 (T): CB 72.260 72.260 70.709 1.551 RESID 55 (T): H 8.730 8.730 8.876 -0.146 RESID 56 (L): N 117.920 117.920 121.294 -3.374 RESID 56 (L): HA 4.060 4.060 3.968 0.092 RESID 56 (L): C 180.810 180.810 178.853 1.957 RESID 56 (L): CA 58.710 58.710 58.139 0.571 RESID 56 (L): CB 40.370 40.370 41.354 -0.984 RESID 56 (L): H 8.140 8.140 8.794 -0.654 RESID 57 (S): N 113.330 113.330 114.693 -1.363 RESID 57 (S): HA 4.370 4.370 4.302 0.068 RESID 57 (S): C 178.310 178.310 176.863 1.447 RESID 57 (S): CA 61.080 61.080 61.358 -0.278 RESID 57 (S): CB 62.530 62.530 62.517 0.013 RESID 57 (S): H 8.470 8.470 8.019 0.451 RESID 58 (D): N 124.190 124.190 123.106 1.084 RESID 58 (D): HA 4.296 4.296 4.295 0.001 RESID 58 (D): C 177.400 177.400 177.589 -0.189 RESID 58 (D): CA 57.180 57.180 56.919 0.261 RESID 58 (D): CB 40.100 40.100 40.385 -0.285 RESID 58 (D): H 7.930 7.930 7.664 0.266 RESID 59 (Y): N 115.510 115.510 115.153 0.357 RESID 59 (Y): HA 4.670 4.670 4.657 0.013 RESID 59 (Y): C 174.700 174.700 175.111 -0.411 RESID 59 (Y): CA 58.250 58.250 57.250 1.000 RESID 59 (Y): CB 40.070 40.070 38.346 1.724 RESID 59 (Y): H 7.250 7.250 7.442 -0.192 RESID 60 (N): N 115.900 115.900 117.575 -1.675 RESID 60 (N): HA 4.355 4.355 4.336 0.019 RESID 60 (N): C 174.340 174.340 174.504 -0.164 RESID 60 (N): CA 54.120 54.120 53.990 0.130 RESID 60 (N): CB 37.410 37.410 37.550 -0.140 RESID 60 (N): H 8.150 8.150 7.682 0.468 RESID 61 (I): N 118.600 118.600 120.222 -1.622 RESID 61 (I): HA 3.393 3.393 3.701 -0.308 RESID 61 (I): C 174.610 174.610 175.243 -0.633 RESID 61 (I): CA 62.420 62.420 62.216 0.204 RESID 61 (I): CB 36.740 36.740 37.608 -0.868 RESID 61 (I): H 7.250 7.250 7.998 -0.748 RESID 62 (Q): N 124.740 124.740 126.158 -1.418 RESID 62 (Q): HA 4.506 4.506 4.679 -0.173 RESID 62 (Q): C 175.970 175.970 175.189 0.781 RESID 62 (Q): CA 53.660 53.660 53.597 0.063 RESID 62 (Q): CB 31.650 31.650 32.241 -0.591 RESID 62 (Q): H 7.610 7.610 8.097 -0.487 RESID 63 (K): N 120.300 120.300 119.232 1.068 RESID 63 (K): HA 4.001 4.001 4.134 -0.133 RESID 63 (K): C 175.810 175.810 177.573 -1.763 RESID 63 (K): CA 57.790 57.790 57.984 -0.194 RESID 63 (K): CB 32.650 32.650 32.255 0.396 RESID 63 (K): H 8.490 8.490 8.508 -0.018 RESID 64 (E): N 113.950 113.950 118.563 -4.613 RESID 64 (E): HA 3.465 3.465 3.835 -0.370 RESID 64 (E): C 175.250 175.250 175.968 -0.718 RESID 64 (E): CA 57.890 57.890 57.800 0.090 RESID 64 (E): CB 25.900 25.900 29.254 -3.354 RESID 64 (E): H 9.280 9.280 8.985 0.295 RESID 65 (S): N 114.730 114.730 116.306 -1.576 RESID 65 (S): HA 4.640 4.640 4.540 0.100 RESID 65 (S): C 172.160 172.160 173.715 -1.555 RESID 65 (S): CA 60.890 60.890 60.251 0.639 RESID 65 (S): CB 64.910 64.910 64.227 0.683 RESID 65 (S): H 7.670 7.670 7.596 0.074 RESID 66 (T): N 117.110 117.110 120.479 -3.369 RESID 66 (T): HA 5.270 5.270 5.438 -0.168 RESID 66 (T): C 173.950 173.950 174.336 -0.386 RESID 66 (T): CA 62.340 62.340 61.880 0.460 RESID 66 (T): CB 70.080 70.080 70.778 -0.699 RESID 66 (T): H 8.730 8.730 8.441 0.289 RESID 67 (L): N 127.110 127.110 126.967 0.143 RESID 67 (L): HA 5.060 5.060 4.879 0.181 RESID 67 (L): C 175.770 175.770 175.391 0.379 RESID 67 (L): CA 53.900 53.900 53.798 0.102 RESID 67 (L): CB 44.260 44.260 44.114 0.146 RESID 67 (L): H 9.410 9.410 9.317 0.093 RESID 68 (H): N 118.380 118.380 121.142 -2.762 RESID 68 (H): HA 5.240 5.240 5.489 -0.249 RESID 68 (H): C 173.150 173.150 173.915 -0.765 RESID 68 (H): CA 55.000 55.000 53.743 1.257 RESID 68 (H): CB 30.530 30.530 31.856 -1.326 RESID 68 (H): H 9.230 9.230 8.632 0.598 RESID 69 (L): N 124.460 124.460 129.557 -5.097 RESID 69 (L): HA 5.190 5.190 4.968 0.222 RESID 69 (L): C 175.270 175.270 174.096 1.174 RESID 69 (L): CA 53.890 53.890 53.815 0.075 RESID 69 (L): CB 44.380 44.380 44.614 -0.234 RESID 69 (L): H 8.340 8.340 8.377 -0.037 RESID 70 (V): N 126.940 126.940 127.052 -0.112 RESID 70 (V): HA 4.350 4.350 4.371 -0.021 RESID 70 (V): C 174.000 174.000 174.293 -0.293 RESID 70 (V): CA 60.800 60.800 59.966 0.834 RESID 70 (V): CB 34.910 34.910 35.034 -0.124 RESID 70 (V): H 9.200 9.200 9.002 0.198 RESID 71 (L): N 123.130 123.130 124.579 -1.449 RESID 71 (L): HA 5.060 5.060 4.892 0.168 RESID 71 (L): C 177.830 177.830 177.530 0.300 RESID 71 (L): CA 53.940 53.940 52.925 1.015 RESID 71 (L): CB 42.850 42.850 42.717 0.133 RESID 71 (L): H 8.120 8.120 8.365 -0.245 RESID 72 (R): N 123.490 123.490 123.322 0.168 RESID 72 (R): HA 4.301 4.301 4.186 0.115 RESID 72 (R): C 175.350 175.350 175.834 -0.484 RESID 72 (R): CA 55.610 55.610 57.044 -1.434 RESID 72 (R): CB 31.350 31.350 30.235 1.115 RESID 72 (R): H 8.580 8.580 8.140 0.440 N HA C CA CB H RESID 3 (I): -3.778 -0.176 -0.873 0.309 0.167 0.070 RESID 4 (F): -2.439 0.330 0.272 -0.374 0.024 0.169 RESID 5 (V): -2.571 -0.413 -0.170 -0.691 0.879 0.470 RESID 6 (K): 0.633 -0.162 0.377 0.404 -0.946 -0.587 RESID 7 (T): -0.959 0.077 -0.409 -0.344 0.271 -0.028 RESID 8 (L): 0.780 -0.101 1.812 -0.054 0.883 0.604 RESID 9 (T): 0.180 -0.044 0.065 0.235 -0.008 -0.021 RESID 10 (G): -1.773 ----- 0.374 0.590 ----- -0.234 RESID 11 (K): -0.586 -0.166 0.088 0.560 -0.495 -0.691 RESID 12 (T): -1.080 -0.009 -0.492 0.098 0.459 0.266 RESID 13 (I): -0.946 0.104 0.422 -1.085 0.916 0.595 RESID 14 (T): -1.548 0.178 0.107 -0.393 0.064 0.217 RESID 15 (L): -0.675 -0.017 -0.626 -0.765 1.609 0.203 RESID 16 (E): 1.039 -0.535 0.037 -0.412 -2.549 -0.456 RESID 17 (V): -1.103 -0.129 -0.374 -0.506 0.638 0.194 RESID 18 (E): -2.289 0.200 0.623 0.538 -0.324 0.119 RESID 19 (P): ----- -0.158 -2.164 0.418 0.085 ----- RESID 20 (S): -7.057 0.010 0.176 -2.202 0.429 -1.086 RESID 21 (D): 0.481 0.182 0.471 -0.051 -0.456 0.598 RESID 22 (T): -4.385 -0.075 0.325 -0.560 0.402 -0.977 RESID 23 (I): -0.533 -0.163 1.328 -0.564 -1.968 0.008 RESID 24 (E): -1.002 0.041 0.026 -0.173 -1.170 1.260 RESID 25 (N): 2.249 0.089 0.298 -0.232 0.007 -0.062 RESID 26 (V): 0.812 -0.220 0.344 1.099 -0.251 -0.359 RESID 27 (K): -1.306 0.402 1.356 -0.562 1.518 0.063 RESID 28 (A): 1.622 -0.035 1.439 0.739 -0.878 -0.275 RESID 29 (K): 0.063 0.165 1.143 0.333 0.853 -0.123 RESID 30 (I): 1.145 -0.120 0.907 1.443 -0.925 0.082 RESID 31 (Q): 3.284 -0.021 0.575 0.459 -0.613 0.821 RESID 32 (D): -0.399 -0.032 -0.699 0.263 -0.159 0.085 RESID 33 (K): -2.525 0.110 0.056 -0.241 1.025 -0.303 RESID 34 (E): -1.031 0.120 0.578 -0.654 1.738 0.655 RESID 35 (G): -0.209 ----- -0.363 0.343 ----- 0.237 RESID 36 (I): -2.112 0.129 -0.469 -0.132 1.758 -1.528 RESID 37 (P): ----- 0.181 0.864 -0.494 0.361 ----- RESID 38 (P): ----- -0.080 0.494 0.745 0.984 ----- RESID 39 (D): -0.329 -0.134 0.150 0.877 -1.121 0.173 RESID 40 (Q): -0.965 0.035 0.032 -0.264 0.452 0.164 RESID 41 (Q): -1.159 -0.176 1.242 1.027 1.701 0.277 RESID 42 (R): -3.421 -0.096 -0.105 0.230 -0.785 -0.159 RESID 43 (L): -3.465 ----- -0.512 -0.779 1.897 0.008 RESID 44 (I): -0.036 0.105 1.897 -1.519 0.117 0.427 RESID 45 (F): -2.048 0.038 0.007 0.136 0.394 0.228 RESID 46 (A): 4.014 0.057 -0.265 0.320 -0.122 0.466 RESID 47 (G): -2.722 ----- -0.610 0.582 ----- -0.275 RESID 48 (K): -0.620 -0.057 -0.581 -0.298 0.214 0.202 RESID 49 (Q): 1.635 -0.072 -0.088 -0.035 0.175 0.215 RESID 50 (L): -1.145 -0.020 -0.048 -0.478 -0.543 0.237 RESID 51 (E): 0.271 -0.033 -1.180 1.315 -0.658 -0.070 RESID 52 (D): -6.204 -0.081 -0.385 -0.659 -0.003 -0.729 RESID 53 (G): 0.717 ----- 1.214 0.481 ----- 0.805 RESID 54 (R): -1.535 0.018 -0.468 0.698 -0.317 0.032 RESID 55 (T): -4.439 0.375 0.408 -1.066 1.551 -0.146 RESID 56 (L): -3.374 0.092 1.957 0.571 -0.984 -0.654 RESID 57 (S): -1.363 0.068 1.447 -0.278 0.013 0.451 RESID 58 (D): 1.084 0.001 -0.189 0.261 -0.285 0.266 RESID 59 (Y): 0.357 0.013 -0.411 1.000 1.724 -0.192 RESID 60 (N): -1.675 0.019 -0.164 0.130 -0.140 0.468 RESID 61 (I): -1.622 -0.308 -0.633 0.204 -0.868 -0.748 RESID 62 (Q): -1.418 -0.173 0.781 0.063 -0.591 -0.487 RESID 63 (K): 1.068 -0.133 -1.763 -0.194 0.396 -0.018 RESID 64 (E): -4.613 -0.370 -0.718 0.090 -3.354 0.295 RESID 65 (S): -1.576 0.100 -1.555 0.639 0.683 0.074 RESID 66 (T): -3.369 -0.168 -0.386 0.460 -0.699 0.289 RESID 67 (L): 0.143 0.181 0.379 0.102 0.146 0.093 RESID 68 (H): -2.762 -0.249 -0.765 1.257 -1.326 0.598 RESID 69 (L): -5.097 0.222 1.174 0.075 -0.234 -0.037 RESID 70 (V): -0.112 -0.021 -0.293 0.834 -0.124 0.198 RESID 71 (L): -1.449 0.168 0.300 1.015 0.133 -0.245 RESID 72 (R): 0.168 0.115 -0.484 -1.434 1.115 0.440 DATA CS_STAT_INFO N RMS: 2.314 ppm Count: 68 Average Difference: 1.088 +/- 2.058 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 74 Average Difference: -0.016 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.820 ppm Count: 71 Average Difference: -0.115 +/- 0.818 ppm DATA CS_STAT_INFO CA RMS: 0.685 ppm Count: 71 Average Difference: -0.049 +/- 0.688 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 67 Average Difference: -0.049 +/- 0.995 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 68 Average Difference: -0.046 +/- 0.471 ppm ############################################################################ For conformer 155: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.036 2.184 RESID 2 (Q): HA 5.249 5.249 5.274 -0.025 RESID 2 (Q): C 175.920 175.920 175.472 0.448 RESID 2 (Q): CA 55.080 55.080 54.791 0.289 RESID 2 (Q): CB 30.760 30.760 30.119 0.641 RESID 2 (Q): H 8.900 8.900 8.412 0.488 RESID 3 (I): N 115.340 115.340 116.788 -1.448 RESID 3 (I): HA 4.213 4.213 4.598 -0.385 RESID 3 (I): C 172.450 172.450 173.430 -0.980 RESID 3 (I): CA 59.570 59.570 59.016 0.554 RESID 3 (I): CB 42.210 42.210 42.117 0.093 RESID 3 (I): H 8.320 8.320 8.456 -0.136 RESID 4 (F): N 118.110 118.110 118.371 -0.261 RESID 4 (F): HA 5.630 5.630 5.531 0.099 RESID 4 (F): C 175.320 175.320 175.273 0.047 RESID 4 (F): CA 55.210 55.210 55.766 -0.556 RESID 4 (F): CB 41.480 41.480 41.985 -0.505 RESID 4 (F): H 8.610 8.610 8.441 0.169 RESID 5 (V): N 121.000 121.000 121.878 -0.878 RESID 5 (V): HA 4.725 4.725 4.740 -0.015 RESID 5 (V): C 174.870 174.870 174.296 0.574 RESID 5 (V): CA 60.620 60.620 61.199 -0.579 RESID 5 (V): CB 34.230 34.230 35.253 -1.023 RESID 5 (V): H 9.300 9.300 9.443 -0.143 RESID 6 (K): N 127.520 127.520 129.256 -1.736 RESID 6 (K): HA 5.367 5.367 5.107 0.260 RESID 6 (K): C 177.140 177.140 175.856 1.284 RESID 6 (K): CA 54.520 54.520 53.815 0.705 RESID 6 (K): CB 35.050 35.050 34.117 0.933 RESID 6 (K): H 8.820 8.820 9.431 -0.611 RESID 7 (T): N 115.400 115.400 119.811 -4.411 RESID 7 (T): HA 4.970 4.970 4.762 0.208 RESID 7 (T): C 176.910 176.910 175.936 0.974 RESID 7 (T): CA 60.470 60.470 60.757 -0.287 RESID 7 (T): CB 70.630 70.630 70.378 0.252 RESID 7 (T): H 8.730 8.730 8.664 0.066 RESID 8 (L): N 121.330 121.330 125.642 -4.312 RESID 8 (L): HA 4.310 4.310 4.130 0.180 RESID 8 (L): C 178.800 178.800 177.186 1.614 RESID 8 (L): CA 57.580 57.580 58.392 -0.812 RESID 8 (L): CB 41.970 41.970 42.113 -0.143 RESID 8 (L): H 9.100 9.100 8.600 0.500 RESID 9 (T): N 105.590 105.590 107.224 -1.634 RESID 9 (T): HA 4.428 4.428 4.341 0.087 RESID 9 (T): C 175.520 175.520 175.690 -0.170 RESID 9 (T): CA 61.400 61.400 61.593 -0.193 RESID 9 (T): CB 69.140 69.140 68.195 0.945 RESID 9 (T): H 7.630 7.630 7.648 -0.018 RESID 10 (G): N 108.890 108.890 110.630 -1.740 RESID 10 (G): C 174.070 174.070 174.134 -0.064 RESID 10 (G): CA 45.460 45.460 46.059 -0.598 RESID 10 (G): H 7.810 7.810 8.697 -0.887 RESID 11 (K): N 121.600 121.600 121.458 0.142 RESID 11 (K): HA 4.361 4.361 4.510 -0.149 RESID 11 (K): C 175.940 175.940 175.721 0.219 RESID 11 (K): CA 56.280 56.280 55.815 0.465 RESID 11 (K): CB 33.200 33.200 32.847 0.353 RESID 11 (K): H 7.280 7.280 7.652 -0.372 RESID 12 (T): N 120.440 120.440 116.139 4.301 RESID 12 (T): HA 5.046 5.046 5.264 -0.218 RESID 12 (T): C 174.320 174.320 174.183 0.137 RESID 12 (T): CA 62.390 62.390 61.131 1.259 RESID 12 (T): CB 69.910 69.910 70.854 -0.944 RESID 12 (T): H 8.650 8.650 8.137 0.513 RESID 13 (I): N 127.110 127.110 121.449 5.661 RESID 13 (I): HA 4.544 4.544 4.739 -0.195 RESID 13 (I): C 175.220 175.220 174.628 0.592 RESID 13 (I): CA 59.980 59.980 59.132 0.848 RESID 13 (I): CB 40.950 40.950 41.303 -0.353 RESID 13 (I): H 9.450 9.450 9.288 0.162 RESID 14 (T): N 121.520 121.520 121.448 0.072 RESID 14 (T): HA 4.964 4.964 5.129 -0.165 RESID 14 (T): C 173.790 173.790 173.747 0.043 RESID 14 (T): CA 61.940 61.940 62.218 -0.278 RESID 14 (T): CB 69.650 69.650 69.630 0.020 RESID 14 (T): H 8.710 8.710 8.672 0.038 RESID 15 (L): N 124.800 124.800 125.880 -1.080 RESID 15 (L): HA 4.780 4.780 4.718 0.062 RESID 15 (L): C 174.670 174.670 174.606 0.064 RESID 15 (L): CA 52.830 52.830 53.611 -0.781 RESID 15 (L): CB 47.070 47.070 45.031 2.039 RESID 15 (L): H 8.710 8.710 8.550 0.160 RESID 16 (E): N 122.160 122.160 123.640 -1.480 RESID 16 (E): HA 4.917 4.917 5.123 -0.206 RESID 16 (E): C 175.860 175.860 175.662 0.198 RESID 16 (E): CA 54.820 54.820 54.989 -0.168 RESID 16 (E): CB 29.450 29.450 30.320 -0.870 RESID 16 (E): H 8.140 8.140 8.611 -0.471 RESID 17 (V): N 117.210 117.210 121.209 -3.999 RESID 17 (V): HA 4.714 4.714 4.532 0.182 RESID 17 (V): C 174.160 174.160 174.923 -0.763 RESID 17 (V): CA 58.430 58.430 58.930 -0.500 RESID 17 (V): CB 36.400 36.400 35.079 1.321 RESID 17 (V): H 8.900 8.900 9.000 -0.100 RESID 18 (E): N 118.990 118.990 121.203 -2.213 RESID 18 (E): HA 5.079 5.079 4.774 0.305 RESID 18 (E): C 176.160 176.160 175.988 0.172 RESID 18 (E): CA 52.720 52.720 52.859 -0.139 RESID 18 (E): CB 30.310 30.310 29.802 0.508 RESID 18 (E): H 8.640 8.640 8.490 0.150 RESID 19 (P): HA 4.141 4.141 4.333 -0.192 RESID 19 (P): C 175.310 175.310 178.074 -2.764 RESID 19 (P): CA 65.470 65.470 65.185 0.285 RESID 19 (P): CB 31.950 31.950 32.056 -0.106 RESID 20 (S): N 103.400 103.400 111.955 -8.555 RESID 20 (S): HA 4.370 4.370 4.380 -0.010 RESID 20 (S): C 174.660 174.660 173.958 0.702 RESID 20 (S): CA 57.400 57.400 59.139 -1.738 RESID 20 (S): CB 63.370 63.370 63.352 0.018 RESID 20 (S): H 7.040 7.040 8.332 -1.292 RESID 21 (D): N 123.480 123.480 122.385 1.095 RESID 21 (D): HA 4.695 4.695 4.859 -0.164 RESID 21 (D): C 176.360 176.360 175.030 1.330 RESID 21 (D): CA 55.700 55.700 53.086 2.614 RESID 21 (D): CB 40.800 40.800 42.754 -1.954 RESID 21 (D): H 8.030 8.030 7.464 0.566 RESID 22 (T): N 108.800 108.800 110.689 -1.889 RESID 22 (T): HA 4.920 4.920 5.099 -0.179 RESID 22 (T): C 176.750 176.750 176.399 0.351 RESID 22 (T): CA 59.690 59.690 60.820 -1.130 RESID 22 (T): CB 71.200 71.200 71.250 -0.050 RESID 22 (T): H 7.900 7.900 8.138 -0.238 RESID 23 (I): N 121.190 121.190 121.798 -0.608 RESID 23 (I): HA 3.657 3.657 3.817 -0.160 RESID 23 (I): C 179.040 179.040 177.561 1.479 RESID 23 (I): CA 62.260 62.260 62.190 0.070 RESID 23 (I): CB 34.350 34.350 36.022 -1.672 RESID 23 (I): H 8.560 8.560 8.689 -0.129 RESID 24 (E): N 120.830 120.830 121.629 -0.799 RESID 24 (E): HA 3.917 3.917 3.835 0.082 RESID 24 (E): C 178.640 178.640 178.516 0.124 RESID 24 (E): CA 60.220 60.220 60.307 -0.087 RESID 24 (E): CB 28.280 28.280 29.202 -0.922 RESID 24 (E): H 9.760 9.760 8.073 1.687 RESID 25 (N): N 120.570 120.570 117.797 2.773 RESID 25 (N): HA 4.525 4.525 4.481 0.044 RESID 25 (N): C 178.380 178.380 177.842 0.538 RESID 25 (N): CA 56.060 56.060 55.804 0.256 RESID 25 (N): CB 38.450 38.450 38.081 0.369 RESID 25 (N): H 7.920 7.920 7.717 0.203 RESID 26 (V): N 121.710 121.710 120.244 1.466 RESID 26 (V): HA 3.397 3.397 3.530 -0.133 RESID 26 (V): C 177.950 177.950 177.792 0.158 RESID 26 (V): CA 67.660 67.660 67.066 0.594 RESID 26 (V): CB 30.840 30.840 31.585 -0.745 RESID 26 (V): H 8.070 8.070 7.622 0.448 RESID 27 (K): N 118.860 118.860 120.291 -1.431 RESID 27 (K): HA 4.580 4.580 4.091 0.489 RESID 27 (K): C 180.550 180.550 179.109 1.441 RESID 27 (K): CA 59.250 59.250 59.737 -0.487 RESID 27 (K): CB 33.730 33.730 32.088 1.642 RESID 27 (K): H 8.560 8.560 8.288 0.272 RESID 28 (A): N 123.440 123.440 122.052 1.388 RESID 28 (A): HA 4.160 4.160 4.057 0.103 RESID 28 (A): C 180.300 180.300 179.407 0.893 RESID 28 (A): CA 55.370 55.370 55.158 0.212 RESID 28 (A): CB 17.710 17.710 18.324 -0.614 RESID 28 (A): H 8.060 8.060 8.218 -0.158 RESID 29 (K): N 119.940 119.940 119.167 0.773 RESID 29 (K): HA 4.207 4.207 4.028 0.179 RESID 29 (K): C 180.320 180.320 179.188 1.132 RESID 29 (K): CA 59.650 59.650 59.341 0.309 RESID 29 (K): CB 33.290 33.290 32.383 0.907 RESID 29 (K): H 7.850 7.850 7.979 -0.129 RESID 30 (I): N 121.080 121.080 121.151 -0.071 RESID 30 (I): HA 3.507 3.507 3.570 -0.063 RESID 30 (I): C 178.310 178.310 177.431 0.879 RESID 30 (I): CA 66.150 66.150 65.444 0.707 RESID 30 (I): CB 36.800 36.800 37.747 -0.947 RESID 30 (I): H 8.280 8.280 8.184 0.096 RESID 31 (Q): N 123.490 123.490 120.023 3.467 RESID 31 (Q): HA 3.829 3.829 3.873 -0.044 RESID 31 (Q): C 178.890 178.890 178.471 0.419 RESID 31 (Q): CA 60.000 60.000 59.211 0.789 RESID 31 (Q): CB 27.720 27.720 28.507 -0.787 RESID 31 (Q): H 8.580 8.580 8.256 0.324 RESID 32 (D): N 119.360 119.360 118.939 0.421 RESID 32 (D): HA 4.354 4.354 4.425 -0.071 RESID 32 (D): C 177.250 177.250 177.973 -0.723 RESID 32 (D): CA 57.190 57.190 56.710 0.480 RESID 32 (D): CB 40.580 40.580 40.891 -0.311 RESID 32 (D): H 8.010 8.010 8.048 -0.038 RESID 33 (K): N 115.130 115.130 117.771 -2.641 RESID 33 (K): HA 4.337 4.337 4.330 0.007 RESID 33 (K): C 177.870 177.870 178.001 -0.131 RESID 33 (K): CA 58.050 58.050 58.077 -0.027 RESID 33 (K): CB 34.170 34.170 33.572 0.598 RESID 33 (K): H 7.430 7.430 7.526 -0.096 RESID 34 (E): N 113.870 113.870 115.230 -1.360 RESID 34 (E): HA 4.625 4.625 4.459 0.166 RESID 34 (E): C 177.840 177.840 176.968 0.872 RESID 34 (E): CA 55.170 55.170 56.197 -1.026 RESID 34 (E): CB 32.660 32.660 32.358 0.302 RESID 34 (E): H 8.740 8.740 8.365 0.375 RESID 35 (G): N 108.650 108.650 110.309 -1.659 RESID 35 (G): C 173.960 173.960 174.222 -0.262 RESID 35 (G): CA 46.080 46.080 46.084 -0.004 RESID 35 (G): H 8.530 8.530 8.170 0.360 RESID 36 (I): N 119.880 119.880 116.865 3.015 RESID 36 (I): HA 4.445 4.445 4.576 -0.131 RESID 36 (I): C 173.590 173.590 174.121 -0.531 RESID 36 (I): CA 57.750 57.750 57.245 0.505 RESID 36 (I): CB 40.580 40.580 38.959 1.621 RESID 36 (I): H 6.150 6.150 7.406 -1.256 RESID 37 (P): HA 4.634 4.634 4.796 -0.162 RESID 37 (P): C 176.940 176.940 176.578 0.362 RESID 37 (P): CA 61.660 61.660 61.179 0.481 RESID 37 (P): CB 31.850 31.850 31.050 0.800 RESID 38 (P): HA 4.117 4.117 4.171 -0.054 RESID 38 (P): C 178.320 178.320 178.804 -0.484 RESID 38 (P): CA 66.260 66.260 65.647 0.613 RESID 38 (P): CB 32.890 32.890 31.856 1.034 RESID 39 (D): N 113.380 113.380 119.039 -5.659 RESID 39 (D): HA 4.430 4.430 4.333 0.097 RESID 39 (D): C 177.090 177.090 177.505 -0.415 RESID 39 (D): CA 55.640 55.640 56.928 -1.288 RESID 39 (D): CB 39.540 39.540 40.536 -0.996 RESID 39 (D): H 8.550 8.550 8.549 0.001 RESID 40 (Q): N 116.780 116.780 115.798 0.982 RESID 40 (Q): HA 4.464 4.464 4.369 0.095 RESID 40 (Q): C 175.380 175.380 175.751 -0.371 RESID 40 (Q): CA 55.640 55.640 54.950 0.690 RESID 40 (Q): CB 30.140 30.140 28.803 1.337 RESID 40 (Q): H 7.820 7.820 8.088 -0.268 RESID 41 (Q): N 117.720 117.720 118.980 -1.260 RESID 41 (Q): HA 4.244 4.244 4.596 -0.352 RESID 41 (Q): C 176.300 176.300 175.977 0.323 RESID 41 (Q): CA 56.470 56.470 56.010 0.460 RESID 41 (Q): CB 31.650 31.650 29.589 2.061 RESID 41 (Q): H 7.480 7.480 7.276 0.204 RESID 42 (R): N 122.680 122.680 124.157 -1.477 RESID 42 (R): HA 4.500 4.500 4.626 -0.126 RESID 42 (R): C 174.050 174.050 174.407 -0.357 RESID 42 (R): CA 55.050 55.050 54.233 0.817 RESID 42 (R): CB 31.750 31.750 31.993 -0.243 RESID 42 (R): H 8.530 8.530 8.643 -0.113 RESID 43 (L): N 124.040 124.040 126.193 -2.153 RESID 43 (L): C 175.290 175.290 175.922 -0.632 RESID 43 (L): CA 52.980 52.980 53.998 -1.018 RESID 43 (L): CB 45.790 45.790 43.020 2.770 RESID 43 (L): H 8.820 8.820 8.777 0.043 RESID 44 (I): N 121.920 121.920 122.782 -0.862 RESID 44 (I): HA 4.992 4.992 4.840 0.152 RESID 44 (I): C 176.060 176.060 174.269 1.791 RESID 44 (I): CA 58.980 58.980 60.294 -1.314 RESID 44 (I): CB 41.420 41.420 41.004 0.416 RESID 44 (I): H 9.030 9.030 9.225 -0.195 RESID 45 (F): N 125.390 125.390 128.108 -2.718 RESID 45 (F): HA 5.045 5.045 5.064 -0.019 RESID 45 (F): C 174.470 174.470 174.758 -0.288 RESID 45 (F): CA 57.020 57.020 55.865 1.155 RESID 45 (F): CB 43.760 43.760 42.103 1.657 RESID 45 (F): H 8.830 8.830 9.112 -0.282 RESID 46 (A): N 132.200 132.200 130.268 1.932 RESID 46 (A): HA 3.690 3.690 3.681 0.009 RESID 46 (A): C 177.290 177.290 178.028 -0.738 RESID 46 (A): CA 52.540 52.540 52.124 0.416 RESID 46 (A): CB 16.570 16.570 16.304 0.266 RESID 46 (A): H 8.810 8.810 9.130 -0.320 RESID 47 (G): N 102.340 102.340 102.496 -0.156 RESID 47 (G): C 173.810 173.810 174.280 -0.470 RESID 47 (G): CA 45.350 45.350 45.130 0.220 RESID 47 (G): H 8.130 8.130 8.553 -0.423 RESID 48 (K): N 121.570 121.570 121.465 0.105 RESID 48 (K): HA 4.622 4.622 4.569 0.053 RESID 48 (K): C 174.700 174.700 175.823 -1.123 RESID 48 (K): CA 54.550 54.550 55.013 -0.463 RESID 48 (K): CB 34.530 34.530 33.852 0.678 RESID 48 (K): H 7.980 7.980 7.989 -0.009 RESID 49 (Q): N 122.410 122.410 124.114 -1.704 RESID 49 (Q): HA 4.560 4.560 4.652 -0.092 RESID 49 (Q): C 175.670 175.670 176.200 -0.530 RESID 49 (Q): CA 55.740 55.740 55.883 -0.143 RESID 49 (Q): CB 29.000 29.000 29.314 -0.314 RESID 49 (Q): H 8.600 8.600 8.609 -0.009 RESID 50 (L): N 125.520 125.520 126.836 -1.316 RESID 50 (L): HA 4.090 4.090 4.142 -0.052 RESID 50 (L): C 176.660 176.660 176.371 0.289 RESID 50 (L): CA 54.240 54.240 54.490 -0.250 RESID 50 (L): CB 41.570 41.570 41.910 -0.340 RESID 50 (L): H 8.530 8.530 8.162 0.368 RESID 51 (E): N 122.940 122.940 123.656 -0.716 RESID 51 (E): HA 4.488 4.488 4.660 -0.172 RESID 51 (E): C 175.870 175.870 176.965 -1.095 RESID 51 (E): CA 55.960 55.960 55.037 0.923 RESID 51 (E): CB 31.570 31.570 32.701 -1.131 RESID 51 (E): H 8.400 8.400 8.445 -0.045 RESID 52 (D): N 120.030 120.030 126.361 -6.331 RESID 52 (D): HA 4.359 4.359 4.476 -0.117 RESID 52 (D): C 177.330 177.330 177.312 0.018 RESID 52 (D): CA 56.960 56.960 56.294 0.666 RESID 52 (D): CB 40.850 40.850 40.330 0.520 RESID 52 (D): H 8.160 8.160 8.751 -0.591 RESID 53 (G): N 106.660 106.660 105.023 1.637 RESID 53 (G): C 174.870 174.870 174.107 0.763 RESID 53 (G): CA 45.170 45.170 44.575 0.595 RESID 53 (G): H 9.390 9.390 8.463 0.927 RESID 54 (R): N 119.050 119.050 120.060 -1.010 RESID 54 (R): HA 4.695 4.695 4.512 0.183 RESID 54 (R): C 175.350 175.350 176.210 -0.860 RESID 54 (R): CA 54.390 54.390 54.001 0.389 RESID 54 (R): CB 32.650 32.650 32.175 0.475 RESID 54 (R): H 7.460 7.460 7.484 -0.024 RESID 55 (T): N 108.400 108.400 112.339 -3.939 RESID 55 (T): HA 5.240 5.240 4.934 0.306 RESID 55 (T): C 176.560 176.560 175.852 0.708 RESID 55 (T): CA 59.690 59.690 60.767 -1.077 RESID 55 (T): CB 72.260 72.260 70.998 1.262 RESID 55 (T): H 8.730 8.730 8.943 -0.213 RESID 56 (L): N 117.920 117.920 122.279 -4.359 RESID 56 (L): HA 4.060 4.060 4.080 -0.020 RESID 56 (L): C 180.810 180.810 178.655 2.155 RESID 56 (L): CA 58.710 58.710 58.584 0.126 RESID 56 (L): CB 40.370 40.370 41.972 -1.602 RESID 56 (L): H 8.140 8.140 8.549 -0.409 RESID 57 (S): N 113.330 113.330 114.279 -0.949 RESID 57 (S): HA 4.370 4.370 4.277 0.093 RESID 57 (S): C 178.310 178.310 176.321 1.989 RESID 57 (S): CA 61.080 61.080 62.016 -0.936 RESID 57 (S): CB 62.530 62.530 62.956 -0.426 RESID 57 (S): H 8.470 8.470 8.542 -0.072 RESID 58 (D): N 124.190 124.190 121.769 2.421 RESID 58 (D): HA 4.296 4.296 4.351 -0.055 RESID 58 (D): C 177.400 177.400 177.133 0.267 RESID 58 (D): CA 57.180 57.180 56.702 0.478 RESID 58 (D): CB 40.100 40.100 40.579 -0.479 RESID 58 (D): H 7.930 7.930 7.756 0.174 RESID 59 (Y): N 115.510 115.510 115.522 -0.012 RESID 59 (Y): HA 4.670 4.670 4.566 0.104 RESID 59 (Y): C 174.700 174.700 175.093 -0.393 RESID 59 (Y): CA 58.250 58.250 57.578 0.672 RESID 59 (Y): CB 40.070 40.070 38.282 1.788 RESID 59 (Y): H 7.250 7.250 7.290 -0.040 RESID 60 (N): N 115.900 115.900 118.058 -2.158 RESID 60 (N): HA 4.355 4.355 4.383 -0.028 RESID 60 (N): C 174.340 174.340 174.818 -0.478 RESID 60 (N): CA 54.120 54.120 54.122 -0.002 RESID 60 (N): CB 37.410 37.410 37.171 0.239 RESID 60 (N): H 8.150 8.150 7.449 0.701 RESID 61 (I): N 118.600 118.600 119.310 -0.710 RESID 61 (I): HA 3.393 3.393 3.913 -0.520 RESID 61 (I): C 174.610 174.610 174.978 -0.368 RESID 61 (I): CA 62.420 62.420 61.438 0.982 RESID 61 (I): CB 36.740 36.740 38.643 -1.903 RESID 61 (I): H 7.250 7.250 7.750 -0.500 RESID 62 (Q): N 124.740 124.740 123.641 1.099 RESID 62 (Q): HA 4.506 4.506 4.579 -0.073 RESID 62 (Q): C 175.970 175.970 175.678 0.292 RESID 62 (Q): CA 53.660 53.660 54.021 -0.361 RESID 62 (Q): CB 31.650 31.650 31.805 -0.155 RESID 62 (Q): H 7.610 7.610 8.090 -0.480 RESID 63 (K): N 120.300 120.300 124.363 -4.063 RESID 63 (K): HA 4.001 4.001 3.944 0.057 RESID 63 (K): C 175.810 175.810 177.004 -1.194 RESID 63 (K): CA 57.790 57.790 58.008 -0.218 RESID 63 (K): CB 32.650 32.650 32.389 0.261 RESID 63 (K): H 8.490 8.490 8.804 -0.314 RESID 64 (E): N 113.950 113.950 121.043 -7.093 RESID 64 (E): HA 3.465 3.465 3.683 -0.218 RESID 64 (E): C 175.250 175.250 175.845 -0.595 RESID 64 (E): CA 57.890 57.890 58.276 -0.386 RESID 64 (E): CB 25.900 25.900 29.290 -3.389 RESID 64 (E): H 9.280 9.280 8.838 0.442 RESID 65 (S): N 114.730 114.730 114.941 -0.211 RESID 65 (S): HA 4.640 4.640 4.469 0.171 RESID 65 (S): C 172.160 172.160 174.366 -2.206 RESID 65 (S): CA 60.890 60.890 59.857 1.033 RESID 65 (S): CB 64.910 64.910 64.074 0.836 RESID 65 (S): H 7.670 7.670 7.850 -0.180 RESID 66 (T): N 117.110 117.110 117.335 -0.225 RESID 66 (T): HA 5.270 5.270 5.114 0.156 RESID 66 (T): C 173.950 173.950 173.790 0.160 RESID 66 (T): CA 62.340 62.340 62.573 -0.233 RESID 66 (T): CB 70.080 70.080 70.213 -0.133 RESID 66 (T): H 8.730 8.730 8.432 0.298 RESID 67 (L): N 127.110 127.110 126.547 0.563 RESID 67 (L): HA 5.060 5.060 4.865 0.195 RESID 67 (L): C 175.770 175.770 175.184 0.586 RESID 67 (L): CA 53.900 53.900 54.028 -0.128 RESID 67 (L): CB 44.260 44.260 45.384 -1.124 RESID 67 (L): H 9.410 9.410 9.241 0.169 RESID 68 (H): N 118.380 118.380 121.895 -3.515 RESID 68 (H): HA 5.240 5.240 5.435 -0.195 RESID 68 (H): C 173.150 173.150 173.697 -0.547 RESID 68 (H): CA 55.000 55.000 54.349 0.651 RESID 68 (H): CB 30.530 30.530 32.644 -2.114 RESID 68 (H): H 9.230 9.230 9.334 -0.104 RESID 69 (L): N 124.460 124.460 128.844 -4.384 RESID 69 (L): HA 5.190 5.190 4.561 0.629 RESID 69 (L): C 175.270 175.270 173.943 1.327 RESID 69 (L): CA 53.890 53.890 53.673 0.217 RESID 69 (L): CB 44.380 44.380 44.144 0.236 RESID 69 (L): H 8.340 8.340 8.688 -0.348 RESID 70 (V): N 126.940 126.940 127.143 -0.203 RESID 70 (V): HA 4.350 4.350 4.380 -0.030 RESID 70 (V): C 174.000 174.000 174.416 -0.416 RESID 70 (V): CA 60.800 60.800 60.537 0.263 RESID 70 (V): CB 34.910 34.910 35.011 -0.101 RESID 70 (V): H 9.200 9.200 8.626 0.574 RESID 71 (L): N 123.130 123.130 125.627 -2.497 RESID 71 (L): HA 5.060 5.060 4.552 0.508 RESID 71 (L): C 177.830 177.830 176.501 1.329 RESID 71 (L): CA 53.940 53.940 54.034 -0.094 RESID 71 (L): CB 42.850 42.850 43.203 -0.353 RESID 71 (L): H 8.120 8.120 8.483 -0.363 RESID 72 (R): N 123.490 123.490 124.254 -0.764 RESID 72 (R): HA 4.301 4.301 4.423 -0.122 RESID 72 (R): C 175.350 175.350 175.788 -0.438 RESID 72 (R): CA 55.610 55.610 55.587 0.023 RESID 72 (R): CB 31.350 31.350 31.064 0.286 RESID 72 (R): H 8.580 8.580 8.051 0.529 N HA C CA CB H RESID 3 (I): -1.448 -0.385 -0.980 0.554 0.093 -0.136 RESID 4 (F): -0.261 0.099 0.047 -0.556 -0.505 0.169 RESID 5 (V): -0.878 -0.015 0.574 -0.579 -1.023 -0.143 RESID 6 (K): -1.736 0.260 1.284 0.705 0.933 -0.611 RESID 7 (T): -4.411 0.208 0.974 -0.287 0.252 0.066 RESID 8 (L): -4.312 0.180 1.614 -0.812 -0.143 0.500 RESID 9 (T): -1.634 0.087 -0.170 -0.193 0.945 -0.018 RESID 10 (G): -1.740 ----- -0.064 -0.598 ----- -0.887 RESID 11 (K): 0.142 -0.149 0.219 0.465 0.353 -0.372 RESID 12 (T): 4.301 -0.218 0.137 1.259 -0.944 0.513 RESID 13 (I): 5.661 -0.195 0.592 0.848 -0.353 0.162 RESID 14 (T): 0.072 -0.165 0.043 -0.278 0.020 0.038 RESID 15 (L): -1.080 0.062 0.064 -0.781 2.039 0.160 RESID 16 (E): -1.480 -0.206 0.198 -0.168 -0.870 -0.471 RESID 17 (V): -3.999 0.182 -0.763 -0.500 1.321 -0.100 RESID 18 (E): -2.213 0.305 0.172 -0.139 0.508 0.150 RESID 19 (P): ----- -0.192 -2.764 0.285 -0.106 ----- RESID 20 (S): -8.555 -0.010 0.702 -1.738 0.018 -1.292 RESID 21 (D): 1.095 -0.164 1.330 2.614 -1.954 0.566 RESID 22 (T): -1.889 -0.179 0.351 -1.130 -0.050 -0.238 RESID 23 (I): -0.608 -0.160 1.479 0.070 -1.672 -0.129 RESID 24 (E): -0.799 0.082 0.124 -0.087 -0.922 1.687 RESID 25 (N): 2.773 0.044 0.538 0.256 0.369 0.203 RESID 26 (V): 1.466 -0.133 0.158 0.594 -0.745 0.448 RESID 27 (K): -1.431 0.489 1.441 -0.487 1.642 0.272 RESID 28 (A): 1.388 0.103 0.893 0.212 -0.614 -0.158 RESID 29 (K): 0.773 0.179 1.132 0.309 0.907 -0.129 RESID 30 (I): -0.071 -0.063 0.879 0.707 -0.947 0.096 RESID 31 (Q): 3.467 -0.044 0.419 0.789 -0.787 0.324 RESID 32 (D): 0.421 -0.071 -0.723 0.480 -0.311 -0.038 RESID 33 (K): -2.641 0.007 -0.131 -0.027 0.598 -0.096 RESID 34 (E): -1.360 0.166 0.872 -1.026 0.302 0.375 RESID 35 (G): -1.659 ----- -0.262 -0.004 ----- 0.360 RESID 36 (I): 3.015 -0.131 -0.531 0.505 1.621 -1.256 RESID 37 (P): ----- -0.162 0.362 0.481 0.800 ----- RESID 38 (P): ----- -0.054 -0.484 0.613 1.034 ----- RESID 39 (D): -5.659 0.097 -0.415 -1.288 -0.996 0.001 RESID 40 (Q): 0.982 0.095 -0.371 0.690 1.337 -0.268 RESID 41 (Q): -1.260 -0.352 0.323 0.460 2.061 0.204 RESID 42 (R): -1.477 -0.126 -0.357 0.817 -0.243 -0.113 RESID 43 (L): -2.153 ----- -0.632 -1.018 2.770 0.043 RESID 44 (I): -0.862 0.152 1.791 -1.314 0.416 -0.195 RESID 45 (F): -2.718 -0.019 -0.288 1.155 1.657 -0.282 RESID 46 (A): 1.932 0.009 -0.738 0.416 0.266 -0.320 RESID 47 (G): -0.156 ----- -0.470 0.220 ----- -0.423 RESID 48 (K): 0.105 0.053 -1.123 -0.463 0.678 -0.009 RESID 49 (Q): -1.704 -0.092 -0.530 -0.143 -0.314 -0.009 RESID 50 (L): -1.316 -0.052 0.289 -0.250 -0.340 0.368 RESID 51 (E): -0.716 -0.172 -1.095 0.923 -1.131 -0.045 RESID 52 (D): -6.331 -0.117 0.018 0.666 0.520 -0.591 RESID 53 (G): 1.637 ----- 0.763 0.595 ----- 0.927 RESID 54 (R): -1.010 0.183 -0.860 0.389 0.475 -0.024 RESID 55 (T): -3.939 0.306 0.708 -1.077 1.262 -0.213 RESID 56 (L): -4.359 -0.020 2.155 0.126 -1.602 -0.409 RESID 57 (S): -0.949 0.093 1.989 -0.936 -0.426 -0.072 RESID 58 (D): 2.421 -0.055 0.267 0.478 -0.479 0.174 RESID 59 (Y): -0.012 0.104 -0.393 0.672 1.788 -0.040 RESID 60 (N): -2.158 -0.028 -0.478 -0.002 0.239 0.701 RESID 61 (I): -0.710 -0.520 -0.368 0.982 -1.903 -0.500 RESID 62 (Q): 1.099 -0.073 0.292 -0.361 -0.155 -0.480 RESID 63 (K): -4.063 0.057 -1.194 -0.218 0.261 -0.314 RESID 64 (E): -7.093 -0.218 -0.595 -0.386 -3.389 0.442 RESID 65 (S): -0.211 0.171 -2.206 1.033 0.836 -0.180 RESID 66 (T): -0.225 0.156 0.160 -0.233 -0.133 0.298 RESID 67 (L): 0.563 0.195 0.586 -0.128 -1.124 0.169 RESID 68 (H): -3.515 -0.195 -0.547 0.651 -2.114 -0.104 RESID 69 (L): -4.384 0.629 1.327 0.217 0.236 -0.348 RESID 70 (V): -0.203 -0.030 -0.416 0.263 -0.101 0.574 RESID 71 (L): -2.497 0.508 1.329 -0.094 -0.353 -0.363 RESID 72 (R): -0.764 -0.122 -0.438 0.023 0.286 0.529 DATA CS_STAT_INFO N RMS: 2.741 ppm Count: 68 Average Difference: 1.017 +/- 2.565 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 74 Average Difference: -0.038 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 71 Average Difference: -0.122 +/- 0.899 ppm DATA CS_STAT_INFO CA RMS: 0.718 ppm Count: 71 Average Difference: -0.078 +/- 0.719 ppm DATA CS_STAT_INFO CB RMS: 1.093 ppm Count: 67 Average Difference: -0.041 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 68 Average Difference: 0.005 +/- 0.458 ppm ############################################################################ For conformer 156: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.781 3.439 RESID 2 (Q): HA 5.249 5.249 5.180 0.069 RESID 2 (Q): C 175.920 175.920 175.674 0.246 RESID 2 (Q): CA 55.080 55.080 54.956 0.124 RESID 2 (Q): CB 30.760 30.760 30.285 0.475 RESID 2 (Q): H 8.900 8.900 8.321 0.579 RESID 3 (I): N 115.340 115.340 116.262 -0.922 RESID 3 (I): HA 4.213 4.213 4.339 -0.126 RESID 3 (I): C 172.450 172.450 173.720 -1.270 RESID 3 (I): CA 59.570 59.570 58.965 0.605 RESID 3 (I): CB 42.210 42.210 41.992 0.218 RESID 3 (I): H 8.320 8.320 8.797 -0.477 RESID 4 (F): N 118.110 118.110 119.057 -0.947 RESID 4 (F): HA 5.630 5.630 5.579 0.051 RESID 4 (F): C 175.320 175.320 174.828 0.492 RESID 4 (F): CA 55.210 55.210 54.740 0.469 RESID 4 (F): CB 41.480 41.480 41.300 0.180 RESID 4 (F): H 8.610 8.610 8.582 0.028 RESID 5 (V): N 121.000 121.000 121.489 -0.489 RESID 5 (V): HA 4.725 4.725 4.643 0.082 RESID 5 (V): C 174.870 174.870 174.815 0.055 RESID 5 (V): CA 60.620 60.620 60.846 -0.226 RESID 5 (V): CB 34.230 34.230 35.299 -1.069 RESID 5 (V): H 9.300 9.300 9.280 0.020 RESID 6 (K): N 127.520 127.520 128.610 -1.090 RESID 6 (K): HA 5.367 5.367 5.187 0.180 RESID 6 (K): C 177.140 177.140 177.064 0.076 RESID 6 (K): CA 54.520 54.520 55.241 -0.721 RESID 6 (K): CB 35.050 35.050 34.584 0.466 RESID 6 (K): H 8.820 8.820 8.723 0.097 RESID 7 (T): N 115.400 115.400 117.719 -2.319 RESID 7 (T): HA 4.970 4.970 4.566 0.404 RESID 7 (T): C 176.910 176.910 176.381 0.529 RESID 7 (T): CA 60.470 60.470 61.109 -0.639 RESID 7 (T): CB 70.630 70.630 70.309 0.321 RESID 7 (T): H 8.730 8.730 8.835 -0.105 RESID 8 (L): N 121.330 121.330 122.387 -1.057 RESID 8 (L): HA 4.310 4.310 4.110 0.200 RESID 8 (L): C 178.800 178.800 178.152 0.648 RESID 8 (L): CA 57.580 57.580 57.932 -0.352 RESID 8 (L): CB 41.970 41.970 41.555 0.415 RESID 8 (L): H 9.100 9.100 8.701 0.399 RESID 9 (T): N 105.590 105.590 107.336 -1.746 RESID 9 (T): HA 4.428 4.428 4.183 0.245 RESID 9 (T): C 175.520 175.520 175.693 -0.173 RESID 9 (T): CA 61.400 61.400 62.428 -1.028 RESID 9 (T): CB 69.140 69.140 68.108 1.032 RESID 9 (T): H 7.630 7.630 7.691 -0.061 RESID 10 (G): N 108.890 108.890 110.277 -1.387 RESID 10 (G): C 174.070 174.070 174.446 -0.376 RESID 10 (G): CA 45.460 45.460 45.069 0.391 RESID 10 (G): H 7.810 7.810 7.936 -0.126 RESID 11 (K): N 121.600 121.600 121.034 0.566 RESID 11 (K): HA 4.361 4.361 4.276 0.085 RESID 11 (K): C 175.940 175.940 175.750 0.190 RESID 11 (K): CA 56.280 56.280 57.147 -0.867 RESID 11 (K): CB 33.200 33.200 33.371 -0.171 RESID 11 (K): H 7.280 7.280 7.620 -0.340 RESID 12 (T): N 120.440 120.440 119.011 1.429 RESID 12 (T): HA 5.046 5.046 5.026 0.020 RESID 12 (T): C 174.320 174.320 174.402 -0.082 RESID 12 (T): CA 62.390 62.390 61.704 0.686 RESID 12 (T): CB 69.910 69.910 69.919 -0.009 RESID 12 (T): H 8.650 8.650 8.313 0.337 RESID 13 (I): N 127.110 127.110 121.299 5.811 RESID 13 (I): HA 4.544 4.544 4.789 -0.245 RESID 13 (I): C 175.220 175.220 173.780 1.440 RESID 13 (I): CA 59.980 59.980 59.506 0.474 RESID 13 (I): CB 40.950 40.950 41.536 -0.586 RESID 13 (I): H 9.450 9.450 8.815 0.635 RESID 14 (T): N 121.520 121.520 122.703 -1.183 RESID 14 (T): HA 4.964 4.964 5.590 -0.626 RESID 14 (T): C 173.790 173.790 173.709 0.081 RESID 14 (T): CA 61.940 61.940 61.884 0.056 RESID 14 (T): CB 69.650 69.650 70.209 -0.559 RESID 14 (T): H 8.710 8.710 8.444 0.266 RESID 15 (L): N 124.800 124.800 124.115 0.685 RESID 15 (L): HA 4.780 4.780 4.923 -0.143 RESID 15 (L): C 174.670 174.670 174.799 -0.129 RESID 15 (L): CA 52.830 52.830 53.583 -0.753 RESID 15 (L): CB 47.070 47.070 46.102 0.968 RESID 15 (L): H 8.710 8.710 8.900 -0.190 RESID 16 (E): N 122.160 122.160 122.617 -0.457 RESID 16 (E): HA 4.917 4.917 5.535 -0.618 RESID 16 (E): C 175.860 175.860 175.542 0.318 RESID 16 (E): CA 54.820 54.820 54.167 0.653 RESID 16 (E): CB 29.450 29.450 30.933 -1.483 RESID 16 (E): H 8.140 8.140 8.577 -0.437 RESID 17 (V): N 117.210 117.210 117.499 -0.289 RESID 17 (V): HA 4.714 4.714 4.895 -0.181 RESID 17 (V): C 174.160 174.160 174.680 -0.520 RESID 17 (V): CA 58.430 58.430 58.781 -0.351 RESID 17 (V): CB 36.400 36.400 35.300 1.100 RESID 17 (V): H 8.900 8.900 8.522 0.378 RESID 18 (E): N 118.990 118.990 120.776 -1.786 RESID 18 (E): HA 5.079 5.079 4.877 0.202 RESID 18 (E): C 176.160 176.160 175.407 0.753 RESID 18 (E): CA 52.720 52.720 52.260 0.460 RESID 18 (E): CB 30.310 30.310 31.936 -1.626 RESID 18 (E): H 8.640 8.640 9.119 -0.479 RESID 19 (P): HA 4.141 4.141 4.270 -0.129 RESID 19 (P): C 175.310 175.310 177.684 -2.374 RESID 19 (P): CA 65.470 65.470 64.964 0.506 RESID 19 (P): CB 31.950 31.950 31.827 0.123 RESID 20 (S): N 103.400 103.400 111.417 -8.017 RESID 20 (S): HA 4.370 4.370 4.258 0.112 RESID 20 (S): C 174.660 174.660 173.943 0.717 RESID 20 (S): CA 57.400 57.400 58.917 -1.517 RESID 20 (S): CB 63.370 63.370 63.024 0.346 RESID 20 (S): H 7.040 7.040 8.021 -0.981 RESID 21 (D): N 123.480 123.480 122.397 1.083 RESID 21 (D): HA 4.695 4.695 4.857 -0.162 RESID 21 (D): C 176.360 176.360 175.883 0.477 RESID 21 (D): CA 55.700 55.700 54.688 1.012 RESID 21 (D): CB 40.800 40.800 41.637 -0.837 RESID 21 (D): H 8.030 8.030 7.909 0.121 RESID 22 (T): N 108.800 108.800 111.873 -3.073 RESID 22 (T): HA 4.920 4.920 4.580 0.340 RESID 22 (T): C 176.750 176.750 175.914 0.836 RESID 22 (T): CA 59.690 59.690 61.767 -2.077 RESID 22 (T): CB 71.200 71.200 70.168 1.032 RESID 22 (T): H 7.900 7.900 8.320 -0.420 RESID 23 (I): N 121.190 121.190 121.858 -0.668 RESID 23 (I): HA 3.657 3.657 3.867 -0.210 RESID 23 (I): C 179.040 179.040 177.519 1.521 RESID 23 (I): CA 62.260 62.260 61.289 0.971 RESID 23 (I): CB 34.350 34.350 36.382 -2.032 RESID 23 (I): H 8.560 8.560 8.678 -0.118 RESID 24 (E): N 120.830 120.830 121.532 -0.702 RESID 24 (E): HA 3.917 3.917 3.841 0.076 RESID 24 (E): C 178.640 178.640 178.650 -0.010 RESID 24 (E): CA 60.220 60.220 60.124 0.096 RESID 24 (E): CB 28.280 28.280 29.358 -1.078 RESID 24 (E): H 9.760 9.760 8.095 1.665 RESID 25 (N): N 120.570 120.570 116.867 3.703 RESID 25 (N): HA 4.525 4.525 4.583 -0.058 RESID 25 (N): C 178.380 178.380 177.847 0.533 RESID 25 (N): CA 56.060 56.060 55.866 0.194 RESID 25 (N): CB 38.450 38.450 38.619 -0.169 RESID 25 (N): H 7.920 7.920 7.717 0.203 RESID 26 (V): N 121.710 121.710 121.173 0.537 RESID 26 (V): HA 3.397 3.397 3.579 -0.182 RESID 26 (V): C 177.950 177.950 177.583 0.367 RESID 26 (V): CA 67.660 67.660 66.499 1.161 RESID 26 (V): CB 30.840 30.840 31.810 -0.970 RESID 26 (V): H 8.070 8.070 7.260 0.810 RESID 27 (K): N 118.860 118.860 119.839 -0.979 RESID 27 (K): HA 4.580 4.580 4.113 0.467 RESID 27 (K): C 180.550 180.550 179.122 1.428 RESID 27 (K): CA 59.250 59.250 59.696 -0.446 RESID 27 (K): CB 33.730 33.730 32.145 1.585 RESID 27 (K): H 8.560 8.560 8.589 -0.029 RESID 28 (A): N 123.440 123.440 121.850 1.590 RESID 28 (A): HA 4.160 4.160 4.252 -0.092 RESID 28 (A): C 180.300 180.300 179.055 1.245 RESID 28 (A): CA 55.370 55.370 54.647 0.723 RESID 28 (A): CB 17.710 17.710 18.650 -0.940 RESID 28 (A): H 8.060 8.060 8.160 -0.100 RESID 29 (K): N 119.940 119.940 119.436 0.504 RESID 29 (K): HA 4.207 4.207 4.045 0.162 RESID 29 (K): C 180.320 180.320 179.023 1.297 RESID 29 (K): CA 59.650 59.650 59.160 0.490 RESID 29 (K): CB 33.290 33.290 32.342 0.948 RESID 29 (K): H 7.850 7.850 7.748 0.102 RESID 30 (I): N 121.080 121.080 120.576 0.504 RESID 30 (I): HA 3.507 3.507 3.627 -0.120 RESID 30 (I): C 178.310 178.310 177.256 1.054 RESID 30 (I): CA 66.150 66.150 65.367 0.783 RESID 30 (I): CB 36.800 36.800 37.932 -1.132 RESID 30 (I): H 8.280 8.280 8.589 -0.309 RESID 31 (Q): N 123.490 123.490 120.587 2.903 RESID 31 (Q): HA 3.829 3.829 3.883 -0.054 RESID 31 (Q): C 178.890 178.890 178.495 0.395 RESID 31 (Q): CA 60.000 60.000 59.334 0.666 RESID 31 (Q): CB 27.720 27.720 28.405 -0.685 RESID 31 (Q): H 8.580 8.580 7.771 0.809 RESID 32 (D): N 119.360 119.360 117.842 1.518 RESID 32 (D): HA 4.354 4.354 4.488 -0.134 RESID 32 (D): C 177.250 177.250 177.302 -0.052 RESID 32 (D): CA 57.190 57.190 56.246 0.944 RESID 32 (D): CB 40.580 40.580 40.688 -0.108 RESID 32 (D): H 8.010 8.010 8.163 -0.153 RESID 33 (K): N 115.130 115.130 117.331 -2.201 RESID 33 (K): HA 4.337 4.337 4.513 -0.176 RESID 33 (K): C 177.870 177.870 177.745 0.125 RESID 33 (K): CA 58.050 58.050 57.372 0.678 RESID 33 (K): CB 34.170 34.170 34.729 -0.559 RESID 33 (K): H 7.430 7.430 7.561 -0.131 RESID 34 (E): N 113.870 113.870 115.112 -1.242 RESID 34 (E): HA 4.625 4.625 4.526 0.099 RESID 34 (E): C 177.840 177.840 176.995 0.845 RESID 34 (E): CA 55.170 55.170 55.687 -0.517 RESID 34 (E): CB 32.660 32.660 31.533 1.127 RESID 34 (E): H 8.740 8.740 8.058 0.682 RESID 35 (G): N 108.650 108.650 109.206 -0.556 RESID 35 (G): C 173.960 173.960 174.342 -0.382 RESID 35 (G): CA 46.080 46.080 45.928 0.152 RESID 35 (G): H 8.530 8.530 8.298 0.232 RESID 36 (I): N 119.880 119.880 121.683 -1.803 RESID 36 (I): HA 4.445 4.445 4.133 0.312 RESID 36 (I): C 173.590 173.590 174.091 -0.501 RESID 36 (I): CA 57.750 57.750 59.210 -1.460 RESID 36 (I): CB 40.580 40.580 38.033 2.547 RESID 36 (I): H 6.150 6.150 7.805 -1.655 RESID 37 (P): HA 4.634 4.634 4.587 0.047 RESID 37 (P): C 176.940 176.940 175.621 1.319 RESID 37 (P): CA 61.660 61.660 62.178 -0.518 RESID 37 (P): CB 31.850 31.850 31.446 0.404 RESID 38 (P): HA 4.117 4.117 4.304 -0.187 RESID 38 (P): C 178.320 178.320 178.523 -0.203 RESID 38 (P): CA 66.260 66.260 65.347 0.914 RESID 38 (P): CB 32.890 32.890 32.049 0.841 RESID 39 (D): N 113.380 113.380 115.318 -1.938 RESID 39 (D): HA 4.430 4.430 4.418 0.012 RESID 39 (D): C 177.090 177.090 176.926 0.164 RESID 39 (D): CA 55.640 55.640 55.968 -0.328 RESID 39 (D): CB 39.540 39.540 40.412 -0.872 RESID 39 (D): H 8.550 8.550 8.611 -0.061 RESID 40 (Q): N 116.780 116.780 116.079 0.701 RESID 40 (Q): HA 4.464 4.464 4.356 0.108 RESID 40 (Q): C 175.380 175.380 176.444 -1.064 RESID 40 (Q): CA 55.640 55.640 56.996 -1.356 RESID 40 (Q): CB 30.140 30.140 29.802 0.338 RESID 40 (Q): H 7.820 7.820 7.394 0.426 RESID 41 (Q): N 117.720 117.720 119.185 -1.465 RESID 41 (Q): HA 4.244 4.244 4.168 0.076 RESID 41 (Q): C 176.300 176.300 175.062 1.238 RESID 41 (Q): CA 56.470 56.470 56.757 -0.286 RESID 41 (Q): CB 31.650 31.650 29.407 2.243 RESID 41 (Q): H 7.480 7.480 7.452 0.028 RESID 42 (R): N 122.680 122.680 123.417 -0.737 RESID 42 (R): HA 4.500 4.500 4.582 -0.082 RESID 42 (R): C 174.050 174.050 174.351 -0.301 RESID 42 (R): CA 55.050 55.050 54.888 0.162 RESID 42 (R): CB 31.750 31.750 33.405 -1.655 RESID 42 (R): H 8.530 8.530 7.974 0.556 RESID 43 (L): N 124.040 124.040 126.319 -2.279 RESID 43 (L): C 175.290 175.290 175.638 -0.348 RESID 43 (L): CA 52.980 52.980 53.951 -0.971 RESID 43 (L): CB 45.790 45.790 43.740 2.050 RESID 43 (L): H 8.820 8.820 8.358 0.462 RESID 44 (I): N 121.920 121.920 122.025 -0.105 RESID 44 (I): HA 4.992 4.992 5.121 -0.129 RESID 44 (I): C 176.060 176.060 174.517 1.543 RESID 44 (I): CA 58.980 58.980 60.097 -1.117 RESID 44 (I): CB 41.420 41.420 40.759 0.661 RESID 44 (I): H 9.030 9.030 9.191 -0.161 RESID 45 (F): N 125.390 125.390 127.859 -2.469 RESID 45 (F): HA 5.045 5.045 4.909 0.136 RESID 45 (F): C 174.470 174.470 174.874 -0.404 RESID 45 (F): CA 57.020 57.020 56.052 0.968 RESID 45 (F): CB 43.760 43.760 43.122 0.638 RESID 45 (F): H 8.830 8.830 8.559 0.271 RESID 46 (A): N 132.200 132.200 129.168 3.032 RESID 46 (A): HA 3.690 3.690 3.526 0.164 RESID 46 (A): C 177.290 177.290 177.647 -0.357 RESID 46 (A): CA 52.540 52.540 52.665 -0.125 RESID 46 (A): CB 16.570 16.570 16.426 0.144 RESID 46 (A): H 8.810 8.810 8.234 0.576 RESID 47 (G): N 102.340 102.340 102.075 0.265 RESID 47 (G): C 173.810 173.810 174.732 -0.922 RESID 47 (G): CA 45.350 45.350 45.144 0.206 RESID 47 (G): H 8.130 8.130 8.695 -0.565 RESID 48 (K): N 121.570 121.570 119.824 1.746 RESID 48 (K): HA 4.622 4.622 4.576 0.046 RESID 48 (K): C 174.700 174.700 175.272 -0.572 RESID 48 (K): CA 54.550 54.550 54.547 0.003 RESID 48 (K): CB 34.530 34.530 34.874 -0.344 RESID 48 (K): H 7.980 7.980 7.933 0.047 RESID 49 (Q): N 122.410 122.410 120.733 1.677 RESID 49 (Q): HA 4.560 4.560 4.762 -0.202 RESID 49 (Q): C 175.670 175.670 175.817 -0.147 RESID 49 (Q): CA 55.740 55.740 55.239 0.501 RESID 49 (Q): CB 29.000 29.000 29.733 -0.733 RESID 49 (Q): H 8.600 8.600 8.459 0.141 RESID 50 (L): N 125.520 125.520 126.342 -0.822 RESID 50 (L): HA 4.090 4.090 4.065 0.025 RESID 50 (L): C 176.660 176.660 175.608 1.052 RESID 50 (L): CA 54.240 54.240 53.502 0.739 RESID 50 (L): CB 41.570 41.570 41.985 -0.415 RESID 50 (L): H 8.530 8.530 8.853 -0.323 RESID 51 (E): N 122.940 122.940 123.448 -0.508 RESID 51 (E): HA 4.488 4.488 4.467 0.021 RESID 51 (E): C 175.870 175.870 177.349 -1.479 RESID 51 (E): CA 55.960 55.960 55.042 0.918 RESID 51 (E): CB 31.570 31.570 32.366 -0.796 RESID 51 (E): H 8.400 8.400 7.788 0.612 RESID 52 (D): N 120.030 120.030 127.327 -7.297 RESID 52 (D): HA 4.359 4.359 4.331 0.028 RESID 52 (D): C 177.330 177.330 178.085 -0.755 RESID 52 (D): CA 56.960 56.960 58.130 -1.170 RESID 52 (D): CB 40.850 40.850 40.521 0.329 RESID 52 (D): H 8.160 8.160 8.842 -0.682 RESID 53 (G): N 106.660 106.660 105.132 1.528 RESID 53 (G): C 174.870 174.870 174.317 0.553 RESID 53 (G): CA 45.170 45.170 45.264 -0.094 RESID 53 (G): H 9.390 9.390 8.670 0.720 RESID 54 (R): N 119.050 119.050 119.122 -0.072 RESID 54 (R): HA 4.695 4.695 4.472 0.223 RESID 54 (R): C 175.350 175.350 175.513 -0.163 RESID 54 (R): CA 54.390 54.390 55.056 -0.666 RESID 54 (R): CB 32.650 32.650 32.918 -0.268 RESID 54 (R): H 7.460 7.460 7.341 0.119 RESID 55 (T): N 108.400 108.400 111.757 -3.357 RESID 55 (T): HA 5.240 5.240 5.107 0.133 RESID 55 (T): C 176.560 176.560 176.424 0.136 RESID 55 (T): CA 59.690 59.690 60.127 -0.437 RESID 55 (T): CB 72.260 72.260 70.906 1.353 RESID 55 (T): H 8.730 8.730 9.161 -0.431 RESID 56 (L): N 117.920 117.920 123.080 -5.160 RESID 56 (L): HA 4.060 4.060 3.786 0.274 RESID 56 (L): C 180.810 180.810 178.747 2.063 RESID 56 (L): CA 58.710 58.710 58.851 -0.141 RESID 56 (L): CB 40.370 40.370 41.330 -0.960 RESID 56 (L): H 8.140 8.140 8.703 -0.563 RESID 57 (S): N 113.330 113.330 114.430 -1.100 RESID 57 (S): HA 4.370 4.370 4.101 0.269 RESID 57 (S): C 178.310 178.310 176.894 1.416 RESID 57 (S): CA 61.080 61.080 62.256 -1.176 RESID 57 (S): CB 62.530 62.530 62.895 -0.365 RESID 57 (S): H 8.470 8.470 7.910 0.560 RESID 58 (D): N 124.190 124.190 121.925 2.265 RESID 58 (D): HA 4.296 4.296 4.289 0.007 RESID 58 (D): C 177.400 177.400 177.152 0.248 RESID 58 (D): CA 57.180 57.180 56.655 0.525 RESID 58 (D): CB 40.100 40.100 40.319 -0.219 RESID 58 (D): H 7.930 7.930 7.627 0.303 RESID 59 (Y): N 115.510 115.510 115.881 -0.371 RESID 59 (Y): HA 4.670 4.670 4.524 0.146 RESID 59 (Y): C 174.700 174.700 174.844 -0.144 RESID 59 (Y): CA 58.250 58.250 57.365 0.885 RESID 59 (Y): CB 40.070 40.070 38.001 2.069 RESID 59 (Y): H 7.250 7.250 7.464 -0.214 RESID 60 (N): N 115.900 115.900 117.172 -1.272 RESID 60 (N): HA 4.355 4.355 4.346 0.009 RESID 60 (N): C 174.340 174.340 174.604 -0.264 RESID 60 (N): CA 54.120 54.120 53.972 0.148 RESID 60 (N): CB 37.410 37.410 37.709 -0.299 RESID 60 (N): H 8.150 8.150 7.773 0.377 RESID 61 (I): N 118.600 118.600 118.937 -0.337 RESID 61 (I): HA 3.393 3.393 3.940 -0.547 RESID 61 (I): C 174.610 174.610 175.565 -0.955 RESID 61 (I): CA 62.420 62.420 60.339 2.081 RESID 61 (I): CB 36.740 36.740 36.511 0.229 RESID 61 (I): H 7.250 7.250 7.564 -0.314 RESID 62 (Q): N 124.740 124.740 125.338 -0.598 RESID 62 (Q): HA 4.506 4.506 4.638 -0.132 RESID 62 (Q): C 175.970 175.970 175.225 0.745 RESID 62 (Q): CA 53.660 53.660 53.955 -0.295 RESID 62 (Q): CB 31.650 31.650 30.368 1.282 RESID 62 (Q): H 7.610 7.610 8.107 -0.496 RESID 63 (K): N 120.300 120.300 119.229 1.071 RESID 63 (K): HA 4.001 4.001 4.033 -0.032 RESID 63 (K): C 175.810 175.810 176.560 -0.750 RESID 63 (K): CA 57.790 57.790 57.203 0.587 RESID 63 (K): CB 32.650 32.650 32.565 0.085 RESID 63 (K): H 8.490 8.490 8.330 0.160 RESID 64 (E): N 113.950 113.950 115.629 -1.679 RESID 64 (E): HA 3.465 3.465 3.008 0.457 RESID 64 (E): C 175.250 175.250 175.317 -0.067 RESID 64 (E): CA 57.890 57.890 58.011 -0.121 RESID 64 (E): CB 25.900 25.900 28.597 -2.697 RESID 64 (E): H 9.280 9.280 8.649 0.631 RESID 65 (S): N 114.730 114.730 115.456 -0.726 RESID 65 (S): HA 4.640 4.640 4.392 0.248 RESID 65 (S): C 172.160 172.160 173.122 -0.962 RESID 65 (S): CA 60.890 60.890 58.992 1.898 RESID 65 (S): CB 64.910 64.910 63.826 1.084 RESID 65 (S): H 7.670 7.670 7.296 0.374 RESID 66 (T): N 117.110 117.110 118.471 -1.361 RESID 66 (T): HA 5.270 5.270 5.323 -0.053 RESID 66 (T): C 173.950 173.950 173.604 0.346 RESID 66 (T): CA 62.340 62.340 61.967 0.373 RESID 66 (T): CB 70.080 70.080 70.015 0.065 RESID 66 (T): H 8.730 8.730 8.343 0.387 RESID 67 (L): N 127.110 127.110 126.831 0.279 RESID 67 (L): HA 5.060 5.060 4.799 0.261 RESID 67 (L): C 175.770 175.770 175.943 -0.173 RESID 67 (L): CA 53.900 53.900 53.919 -0.019 RESID 67 (L): CB 44.260 44.260 43.915 0.345 RESID 67 (L): H 9.410 9.410 9.075 0.335 RESID 68 (H): N 118.380 118.380 116.798 1.582 RESID 68 (H): HA 5.240 5.240 4.947 0.293 RESID 68 (H): C 173.150 173.150 174.116 -0.966 RESID 68 (H): CA 55.000 55.000 54.311 0.689 RESID 68 (H): CB 30.530 30.530 33.436 -2.906 RESID 68 (H): H 9.230 9.230 8.989 0.241 RESID 69 (L): N 124.460 124.460 123.112 1.348 RESID 69 (L): HA 5.190 5.190 4.922 0.268 RESID 69 (L): C 175.270 175.270 174.745 0.525 RESID 69 (L): CA 53.890 53.890 54.093 -0.203 RESID 69 (L): CB 44.380 44.380 44.464 -0.084 RESID 69 (L): H 8.340 8.340 8.567 -0.227 RESID 70 (V): N 126.940 126.940 125.247 1.693 RESID 70 (V): HA 4.350 4.350 4.501 -0.151 RESID 70 (V): C 174.000 174.000 173.642 0.358 RESID 70 (V): CA 60.800 60.800 60.029 0.771 RESID 70 (V): CB 34.910 34.910 35.518 -0.608 RESID 70 (V): H 9.200 9.200 8.342 0.858 RESID 71 (L): N 123.130 123.130 127.486 -4.356 RESID 71 (L): HA 5.060 5.060 4.947 0.113 RESID 71 (L): C 177.830 177.830 176.232 1.598 RESID 71 (L): CA 53.940 53.940 53.663 0.277 RESID 71 (L): CB 42.850 42.850 43.767 -0.917 RESID 71 (L): H 8.120 8.120 8.399 -0.279 RESID 72 (R): N 123.490 123.490 126.352 -2.862 RESID 72 (R): HA 4.301 4.301 4.545 -0.244 RESID 72 (R): C 175.350 175.350 175.950 -0.600 RESID 72 (R): CA 55.610 55.610 54.524 1.086 RESID 72 (R): CB 31.350 31.350 29.380 1.970 RESID 72 (R): H 8.580 8.580 8.817 -0.237 N HA C CA CB H RESID 3 (I): -0.922 -0.126 -1.270 0.605 0.218 -0.477 RESID 4 (F): -0.947 0.051 0.492 0.469 0.180 0.028 RESID 5 (V): -0.489 0.082 0.055 -0.226 -1.069 0.020 RESID 6 (K): -1.090 0.180 0.076 -0.721 0.466 0.097 RESID 7 (T): -2.319 0.404 0.529 -0.639 0.321 -0.105 RESID 8 (L): -1.057 0.200 0.648 -0.352 0.415 0.399 RESID 9 (T): -1.746 0.245 -0.173 -1.028 1.032 -0.061 RESID 10 (G): -1.387 ----- -0.376 0.391 ----- -0.126 RESID 11 (K): 0.566 0.085 0.190 -0.867 -0.171 -0.340 RESID 12 (T): 1.429 0.020 -0.082 0.686 -0.009 0.337 RESID 13 (I): 5.811 -0.245 1.440 0.474 -0.586 0.635 RESID 14 (T): -1.183 -0.626 0.081 0.056 -0.559 0.266 RESID 15 (L): 0.685 -0.143 -0.129 -0.753 0.968 -0.190 RESID 16 (E): -0.457 -0.618 0.318 0.653 -1.483 -0.437 RESID 17 (V): -0.289 -0.181 -0.520 -0.351 1.100 0.378 RESID 18 (E): -1.786 0.202 0.753 0.460 -1.626 -0.479 RESID 19 (P): ----- -0.129 -2.374 0.506 0.123 ----- RESID 20 (S): -8.017 0.112 0.717 -1.517 0.346 -0.981 RESID 21 (D): 1.083 -0.162 0.477 1.012 -0.837 0.121 RESID 22 (T): -3.073 0.340 0.836 -2.077 1.032 -0.420 RESID 23 (I): -0.668 -0.210 1.521 0.971 -2.032 -0.118 RESID 24 (E): -0.702 0.076 -0.010 0.096 -1.078 1.665 RESID 25 (N): 3.703 -0.058 0.533 0.194 -0.169 0.203 RESID 26 (V): 0.537 -0.182 0.367 1.161 -0.970 0.810 RESID 27 (K): -0.979 0.467 1.428 -0.446 1.585 -0.029 RESID 28 (A): 1.590 -0.092 1.245 0.723 -0.940 -0.100 RESID 29 (K): 0.504 0.162 1.297 0.490 0.948 0.102 RESID 30 (I): 0.504 -0.120 1.054 0.783 -1.132 -0.309 RESID 31 (Q): 2.903 -0.054 0.395 0.666 -0.685 0.809 RESID 32 (D): 1.518 -0.134 -0.052 0.944 -0.108 -0.153 RESID 33 (K): -2.201 -0.176 0.125 0.678 -0.559 -0.131 RESID 34 (E): -1.242 0.099 0.845 -0.517 1.127 0.682 RESID 35 (G): -0.556 ----- -0.382 0.152 ----- 0.232 RESID 36 (I): -1.803 0.312 -0.501 -1.460 2.547 -1.655 RESID 37 (P): ----- 0.047 1.319 -0.518 0.404 ----- RESID 38 (P): ----- -0.187 -0.203 0.914 0.841 ----- RESID 39 (D): -1.938 0.012 0.164 -0.328 -0.872 -0.061 RESID 40 (Q): 0.701 0.108 -1.064 -1.356 0.338 0.426 RESID 41 (Q): -1.465 0.076 1.238 -0.286 2.243 0.028 RESID 42 (R): -0.737 -0.082 -0.301 0.162 -1.655 0.556 RESID 43 (L): -2.279 ----- -0.348 -0.971 2.050 0.462 RESID 44 (I): -0.105 -0.129 1.543 -1.117 0.661 -0.161 RESID 45 (F): -2.469 0.136 -0.404 0.968 0.638 0.271 RESID 46 (A): 3.032 0.164 -0.357 -0.125 0.144 0.576 RESID 47 (G): 0.265 ----- -0.922 0.206 ----- -0.565 RESID 48 (K): 1.746 0.046 -0.572 0.003 -0.344 0.047 RESID 49 (Q): 1.677 -0.202 -0.147 0.501 -0.733 0.141 RESID 50 (L): -0.822 0.025 1.052 0.739 -0.415 -0.323 RESID 51 (E): -0.508 0.021 -1.479 0.918 -0.796 0.612 RESID 52 (D): -7.297 0.028 -0.755 -1.170 0.329 -0.682 RESID 53 (G): 1.528 ----- 0.553 -0.094 ----- 0.720 RESID 54 (R): -0.072 0.223 -0.163 -0.666 -0.268 0.119 RESID 55 (T): -3.357 0.133 0.136 -0.437 1.353 -0.431 RESID 56 (L): -5.160 0.274 2.063 -0.141 -0.960 -0.563 RESID 57 (S): -1.100 0.269 1.416 -1.176 -0.365 0.560 RESID 58 (D): 2.265 0.007 0.248 0.525 -0.219 0.303 RESID 59 (Y): -0.371 0.146 -0.144 0.885 2.069 -0.214 RESID 60 (N): -1.272 0.009 -0.264 0.148 -0.299 0.377 RESID 61 (I): -0.337 -0.547 -0.955 2.081 0.229 -0.314 RESID 62 (Q): -0.598 -0.132 0.745 -0.295 1.282 -0.496 RESID 63 (K): 1.071 -0.032 -0.750 0.587 0.085 0.160 RESID 64 (E): -1.679 0.457 -0.067 -0.121 -2.697 0.631 RESID 65 (S): -0.726 0.248 -0.962 1.898 1.084 0.374 RESID 66 (T): -1.361 -0.053 0.346 0.373 0.065 0.387 RESID 67 (L): 0.279 0.261 -0.173 -0.019 0.345 0.335 RESID 68 (H): 1.582 0.293 -0.966 0.689 -2.906 0.241 RESID 69 (L): 1.348 0.268 0.525 -0.203 -0.084 -0.227 RESID 70 (V): 1.693 -0.151 0.358 0.771 -0.608 0.858 RESID 71 (L): -4.356 0.113 1.598 0.277 -0.917 -0.279 RESID 72 (R): -2.862 -0.244 -0.600 1.086 1.970 -0.237 DATA CS_STAT_INFO N RMS: 2.300 ppm Count: 68 Average Difference: 0.475 +/- 2.267 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 74 Average Difference: -0.058 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.838 ppm Count: 71 Average Difference: -0.162 +/- 0.828 ppm DATA CS_STAT_INFO CA RMS: 0.797 ppm Count: 71 Average Difference: -0.085 +/- 0.798 ppm DATA CS_STAT_INFO CB RMS: 1.095 ppm Count: 67 Average Difference: -0.013 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 68 Average Difference: -0.072 +/- 0.498 ppm ############################################################################ For conformer 157: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.034 3.186 RESID 2 (Q): HA 5.249 5.249 5.376 -0.127 RESID 2 (Q): C 175.920 175.920 174.604 1.316 RESID 2 (Q): CA 55.080 55.080 54.223 0.857 RESID 2 (Q): CB 30.760 30.760 30.949 -0.189 RESID 2 (Q): H 8.900 8.900 8.221 0.679 RESID 3 (I): N 115.340 115.340 115.120 0.220 RESID 3 (I): HA 4.213 4.213 4.230 -0.017 RESID 3 (I): C 172.450 172.450 173.329 -0.879 RESID 3 (I): CA 59.570 59.570 59.338 0.232 RESID 3 (I): CB 42.210 42.210 42.293 -0.083 RESID 3 (I): H 8.320 8.320 8.265 0.055 RESID 4 (F): N 118.110 118.110 118.606 -0.496 RESID 4 (F): HA 5.630 5.630 5.724 -0.094 RESID 4 (F): C 175.320 175.320 175.230 0.090 RESID 4 (F): CA 55.210 55.210 55.230 -0.020 RESID 4 (F): CB 41.480 41.480 41.748 -0.268 RESID 4 (F): H 8.610 8.610 8.783 -0.173 RESID 5 (V): N 121.000 121.000 122.181 -1.181 RESID 5 (V): HA 4.725 4.725 4.735 -0.010 RESID 5 (V): C 174.870 174.870 174.483 0.387 RESID 5 (V): CA 60.620 60.620 61.111 -0.491 RESID 5 (V): CB 34.230 34.230 34.809 -0.579 RESID 5 (V): H 9.300 9.300 9.394 -0.094 RESID 6 (K): N 127.520 127.520 128.900 -1.380 RESID 6 (K): HA 5.367 5.367 5.386 -0.019 RESID 6 (K): C 177.140 177.140 175.948 1.192 RESID 6 (K): CA 54.520 54.520 54.326 0.194 RESID 6 (K): CB 35.050 35.050 35.775 -0.725 RESID 6 (K): H 8.820 8.820 8.779 0.041 RESID 7 (T): N 115.400 115.400 115.601 -0.201 RESID 7 (T): HA 4.970 4.970 4.752 0.218 RESID 7 (T): C 176.910 176.910 176.005 0.905 RESID 7 (T): CA 60.470 60.470 60.109 0.361 RESID 7 (T): CB 70.630 70.630 71.358 -0.728 RESID 7 (T): H 8.730 8.730 8.775 -0.045 RESID 8 (L): N 121.330 121.330 122.529 -1.199 RESID 8 (L): HA 4.310 4.310 4.207 0.103 RESID 8 (L): C 178.800 178.800 177.601 1.199 RESID 8 (L): CA 57.580 57.580 57.472 0.108 RESID 8 (L): CB 41.970 41.970 42.232 -0.262 RESID 8 (L): H 9.100 9.100 8.796 0.304 RESID 9 (T): N 105.590 105.590 108.593 -3.003 RESID 9 (T): HA 4.428 4.428 4.372 0.056 RESID 9 (T): C 175.520 175.520 175.398 0.122 RESID 9 (T): CA 61.400 61.400 61.659 -0.259 RESID 9 (T): CB 69.140 69.140 69.032 0.108 RESID 9 (T): H 7.630 7.630 7.513 0.117 RESID 10 (G): N 108.890 108.890 110.961 -2.071 RESID 10 (G): C 174.070 174.070 174.515 -0.445 RESID 10 (G): CA 45.460 45.460 45.541 -0.081 RESID 10 (G): H 7.810 7.810 8.205 -0.395 RESID 11 (K): N 121.600 121.600 120.945 0.655 RESID 11 (K): HA 4.361 4.361 4.235 0.126 RESID 11 (K): C 175.940 175.940 175.709 0.231 RESID 11 (K): CA 56.280 56.280 57.058 -0.778 RESID 11 (K): CB 33.200 33.200 33.033 0.167 RESID 11 (K): H 7.280 7.280 7.609 -0.329 RESID 12 (T): N 120.440 120.440 116.542 3.898 RESID 12 (T): HA 5.046 5.046 5.302 -0.256 RESID 12 (T): C 174.320 174.320 174.178 0.142 RESID 12 (T): CA 62.390 62.390 61.002 1.388 RESID 12 (T): CB 69.910 69.910 70.387 -0.477 RESID 12 (T): H 8.650 8.650 8.185 0.465 RESID 13 (I): N 127.110 127.110 122.914 4.196 RESID 13 (I): HA 4.544 4.544 4.741 -0.197 RESID 13 (I): C 175.220 175.220 174.915 0.305 RESID 13 (I): CA 59.980 59.980 59.514 0.466 RESID 13 (I): CB 40.950 40.950 41.422 -0.472 RESID 13 (I): H 9.450 9.450 9.210 0.240 RESID 14 (T): N 121.520 121.520 121.958 -0.438 RESID 14 (T): HA 4.964 4.964 5.251 -0.287 RESID 14 (T): C 173.790 173.790 173.835 -0.045 RESID 14 (T): CA 61.940 61.940 61.962 -0.022 RESID 14 (T): CB 69.650 69.650 69.928 -0.278 RESID 14 (T): H 8.710 8.710 8.462 0.248 RESID 15 (L): N 124.800 124.800 124.996 -0.196 RESID 15 (L): HA 4.780 4.780 4.781 -0.001 RESID 15 (L): C 174.670 174.670 175.218 -0.548 RESID 15 (L): CA 52.830 52.830 53.330 -0.500 RESID 15 (L): CB 47.070 47.070 46.078 0.992 RESID 15 (L): H 8.710 8.710 8.644 0.066 RESID 16 (E): N 122.160 122.160 121.866 0.294 RESID 16 (E): HA 4.917 4.917 5.371 -0.454 RESID 16 (E): C 175.860 175.860 175.740 0.120 RESID 16 (E): CA 54.820 54.820 55.050 -0.230 RESID 16 (E): CB 29.450 29.450 31.408 -1.958 RESID 16 (E): H 8.140 8.140 8.643 -0.503 RESID 17 (V): N 117.210 117.210 118.631 -1.421 RESID 17 (V): HA 4.714 4.714 5.064 -0.350 RESID 17 (V): C 174.160 174.160 175.291 -1.131 RESID 17 (V): CA 58.430 58.430 58.567 -0.137 RESID 17 (V): CB 36.400 36.400 34.940 1.460 RESID 17 (V): H 8.900 8.900 8.189 0.711 RESID 18 (E): N 118.990 118.990 121.117 -2.127 RESID 18 (E): HA 5.079 5.079 4.610 0.469 RESID 18 (E): C 176.160 176.160 175.553 0.607 RESID 18 (E): CA 52.720 52.720 53.764 -1.044 RESID 18 (E): CB 30.310 30.310 29.467 0.843 RESID 18 (E): H 8.640 8.640 8.656 -0.016 RESID 19 (P): HA 4.141 4.141 4.317 -0.176 RESID 19 (P): C 175.310 175.310 177.661 -2.351 RESID 19 (P): CA 65.470 65.470 65.313 0.157 RESID 19 (P): CB 31.950 31.950 31.834 0.116 RESID 20 (S): N 103.400 103.400 110.986 -7.586 RESID 20 (S): HA 4.370 4.370 4.270 0.100 RESID 20 (S): C 174.660 174.660 174.466 0.194 RESID 20 (S): CA 57.400 57.400 58.762 -1.362 RESID 20 (S): CB 63.370 63.370 62.695 0.675 RESID 20 (S): H 7.040 7.040 8.340 -1.300 RESID 21 (D): N 123.480 123.480 124.254 -0.774 RESID 21 (D): HA 4.695 4.695 4.692 0.003 RESID 21 (D): C 176.360 176.360 176.658 -0.298 RESID 21 (D): CA 55.700 55.700 54.697 1.003 RESID 21 (D): CB 40.800 40.800 41.505 -0.705 RESID 21 (D): H 8.030 8.030 7.422 0.608 RESID 22 (T): N 108.800 108.800 115.161 -6.361 RESID 22 (T): HA 4.920 4.920 4.798 0.122 RESID 22 (T): C 176.750 176.750 176.441 0.309 RESID 22 (T): CA 59.690 59.690 61.510 -1.820 RESID 22 (T): CB 71.200 71.200 70.237 0.963 RESID 22 (T): H 7.900 7.900 8.405 -0.505 RESID 23 (I): N 121.190 121.190 122.067 -0.877 RESID 23 (I): HA 3.657 3.657 3.824 -0.167 RESID 23 (I): C 179.040 179.040 177.831 1.209 RESID 23 (I): CA 62.260 62.260 62.623 -0.363 RESID 23 (I): CB 34.350 34.350 36.260 -1.910 RESID 23 (I): H 8.560 8.560 8.491 0.069 RESID 24 (E): N 120.830 120.830 121.204 -0.374 RESID 24 (E): HA 3.917 3.917 3.824 0.093 RESID 24 (E): C 178.640 178.640 178.658 -0.018 RESID 24 (E): CA 60.220 60.220 60.452 -0.232 RESID 24 (E): CB 28.280 28.280 29.277 -0.997 RESID 24 (E): H 9.760 9.760 8.252 1.508 RESID 25 (N): N 120.570 120.570 118.158 2.412 RESID 25 (N): HA 4.525 4.525 4.397 0.128 RESID 25 (N): C 178.380 178.380 177.924 0.456 RESID 25 (N): CA 56.060 56.060 56.111 -0.051 RESID 25 (N): CB 38.450 38.450 38.531 -0.081 RESID 25 (N): H 7.920 7.920 8.026 -0.106 RESID 26 (V): N 121.710 121.710 120.904 0.806 RESID 26 (V): HA 3.397 3.397 3.509 -0.112 RESID 26 (V): C 177.950 177.950 177.597 0.353 RESID 26 (V): CA 67.660 67.660 66.977 0.683 RESID 26 (V): CB 30.840 30.840 31.544 -0.704 RESID 26 (V): H 8.070 8.070 7.995 0.075 RESID 27 (K): N 118.860 118.860 119.312 -0.452 RESID 27 (K): HA 4.580 4.580 4.289 0.291 RESID 27 (K): C 180.550 180.550 178.993 1.557 RESID 27 (K): CA 59.250 59.250 59.192 0.058 RESID 27 (K): CB 33.730 33.730 32.358 1.373 RESID 27 (K): H 8.560 8.560 8.326 0.234 RESID 28 (A): N 123.440 123.440 122.869 0.571 RESID 28 (A): HA 4.160 4.160 4.223 -0.063 RESID 28 (A): C 180.300 180.300 179.181 1.119 RESID 28 (A): CA 55.370 55.370 54.726 0.644 RESID 28 (A): CB 17.710 17.710 18.532 -0.822 RESID 28 (A): H 8.060 8.060 8.443 -0.383 RESID 29 (K): N 119.940 119.940 119.499 0.441 RESID 29 (K): HA 4.207 4.207 4.037 0.170 RESID 29 (K): C 180.320 180.320 179.059 1.261 RESID 29 (K): CA 59.650 59.650 59.203 0.447 RESID 29 (K): CB 33.290 33.290 32.407 0.883 RESID 29 (K): H 7.850 7.850 7.912 -0.062 RESID 30 (I): N 121.080 121.080 120.549 0.531 RESID 30 (I): HA 3.507 3.507 3.566 -0.059 RESID 30 (I): C 178.310 178.310 177.254 1.056 RESID 30 (I): CA 66.150 66.150 65.841 0.309 RESID 30 (I): CB 36.800 36.800 37.673 -0.873 RESID 30 (I): H 8.280 8.280 8.274 0.006 RESID 31 (Q): N 123.490 123.490 120.094 3.396 RESID 31 (Q): HA 3.829 3.829 3.969 -0.140 RESID 31 (Q): C 178.890 178.890 178.258 0.632 RESID 31 (Q): CA 60.000 60.000 59.298 0.702 RESID 31 (Q): CB 27.720 27.720 28.437 -0.717 RESID 31 (Q): H 8.580 8.580 7.806 0.774 RESID 32 (D): N 119.360 119.360 118.734 0.626 RESID 32 (D): HA 4.354 4.354 4.362 -0.008 RESID 32 (D): C 177.250 177.250 177.861 -0.611 RESID 32 (D): CA 57.190 57.190 56.982 0.208 RESID 32 (D): CB 40.580 40.580 40.763 -0.182 RESID 32 (D): H 8.010 8.010 7.895 0.115 RESID 33 (K): N 115.130 115.130 118.451 -3.321 RESID 33 (K): HA 4.337 4.337 4.235 0.102 RESID 33 (K): C 177.870 177.870 178.420 -0.550 RESID 33 (K): CA 58.050 58.050 58.108 -0.058 RESID 33 (K): CB 34.170 34.170 32.999 1.171 RESID 33 (K): H 7.430 7.430 7.562 -0.132 RESID 34 (E): N 113.870 113.870 115.024 -1.154 RESID 34 (E): HA 4.625 4.625 4.445 0.180 RESID 34 (E): C 177.840 177.840 177.390 0.450 RESID 34 (E): CA 55.170 55.170 55.880 -0.710 RESID 34 (E): CB 32.660 32.660 31.628 1.032 RESID 34 (E): H 8.740 8.740 8.267 0.473 RESID 35 (G): N 108.650 108.650 108.893 -0.243 RESID 35 (G): C 173.960 173.960 174.061 -0.101 RESID 35 (G): CA 46.080 46.080 45.664 0.416 RESID 35 (G): H 8.530 8.530 8.265 0.265 RESID 36 (I): N 119.880 119.880 122.092 -2.212 RESID 36 (I): HA 4.445 4.445 4.385 0.060 RESID 36 (I): C 173.590 173.590 174.226 -0.636 RESID 36 (I): CA 57.750 57.750 57.624 0.126 RESID 36 (I): CB 40.580 40.580 39.556 1.024 RESID 36 (I): H 6.150 6.150 7.600 -1.450 RESID 37 (P): HA 4.634 4.634 4.732 -0.098 RESID 37 (P): C 176.940 176.940 175.999 0.941 RESID 37 (P): CA 61.660 61.660 61.455 0.205 RESID 37 (P): CB 31.850 31.850 31.440 0.410 RESID 38 (P): HA 4.117 4.117 4.236 -0.119 RESID 38 (P): C 178.320 178.320 177.619 0.701 RESID 38 (P): CA 66.260 66.260 65.463 0.797 RESID 38 (P): CB 32.890 32.890 31.817 1.073 RESID 39 (D): N 113.380 113.380 115.217 -1.837 RESID 39 (D): HA 4.430 4.430 4.474 -0.044 RESID 39 (D): C 177.090 177.090 177.021 0.069 RESID 39 (D): CA 55.640 55.640 55.995 -0.355 RESID 39 (D): CB 39.540 39.540 40.583 -1.042 RESID 39 (D): H 8.550 8.550 8.412 0.138 RESID 40 (Q): N 116.780 116.780 116.478 0.302 RESID 40 (Q): HA 4.464 4.464 4.538 -0.074 RESID 40 (Q): C 175.380 175.380 175.403 -0.023 RESID 40 (Q): CA 55.640 55.640 55.053 0.587 RESID 40 (Q): CB 30.140 30.140 29.359 0.781 RESID 40 (Q): H 7.820 7.820 7.596 0.224 RESID 41 (Q): N 117.720 117.720 120.113 -2.393 RESID 41 (Q): HA 4.244 4.244 4.572 -0.328 RESID 41 (Q): C 176.300 176.300 174.813 1.487 RESID 41 (Q): CA 56.470 56.470 55.800 0.670 RESID 41 (Q): CB 31.650 31.650 29.882 1.768 RESID 41 (Q): H 7.480 7.480 7.294 0.186 RESID 42 (R): N 122.680 122.680 123.643 -0.963 RESID 42 (R): HA 4.500 4.500 4.628 -0.128 RESID 42 (R): C 174.050 174.050 174.078 -0.028 RESID 42 (R): CA 55.050 55.050 54.703 0.347 RESID 42 (R): CB 31.750 31.750 32.314 -0.564 RESID 42 (R): H 8.530 8.530 9.047 -0.517 RESID 43 (L): N 124.040 124.040 126.631 -2.591 RESID 43 (L): C 175.290 175.290 175.306 -0.016 RESID 43 (L): CA 52.980 52.980 54.212 -1.232 RESID 43 (L): CB 45.790 45.790 44.580 1.210 RESID 43 (L): H 8.820 8.820 8.685 0.135 RESID 44 (I): N 121.920 121.920 124.255 -2.335 RESID 44 (I): HA 4.992 4.992 4.801 0.191 RESID 44 (I): C 176.060 176.060 173.850 2.210 RESID 44 (I): CA 58.980 58.980 60.074 -1.094 RESID 44 (I): CB 41.420 41.420 42.080 -0.660 RESID 44 (I): H 9.030 9.030 9.078 -0.048 RESID 45 (F): N 125.390 125.390 124.407 0.983 RESID 45 (F): HA 5.045 5.045 5.000 0.045 RESID 45 (F): C 174.470 174.470 174.306 0.164 RESID 45 (F): CA 57.020 57.020 56.489 0.531 RESID 45 (F): CB 43.760 43.760 43.149 0.611 RESID 45 (F): H 8.830 8.830 8.819 0.011 RESID 46 (A): N 132.200 132.200 128.601 3.599 RESID 46 (A): HA 3.690 3.690 3.613 0.077 RESID 46 (A): C 177.290 177.290 177.922 -0.632 RESID 46 (A): CA 52.540 52.540 52.576 -0.036 RESID 46 (A): CB 16.570 16.570 16.519 0.051 RESID 46 (A): H 8.810 8.810 8.724 0.086 RESID 47 (G): N 102.340 102.340 104.270 -1.930 RESID 47 (G): C 173.810 173.810 174.186 -0.376 RESID 47 (G): CA 45.350 45.350 45.066 0.284 RESID 47 (G): H 8.130 8.130 8.539 -0.409 RESID 48 (K): N 121.570 121.570 121.515 0.055 RESID 48 (K): HA 4.622 4.622 4.626 -0.004 RESID 48 (K): C 174.700 174.700 175.523 -0.823 RESID 48 (K): CA 54.550 54.550 55.171 -0.621 RESID 48 (K): CB 34.530 34.530 34.151 0.379 RESID 48 (K): H 7.980 7.980 7.958 0.022 RESID 49 (Q): N 122.410 122.410 124.331 -1.921 RESID 49 (Q): HA 4.560 4.560 4.377 0.183 RESID 49 (Q): C 175.670 175.670 176.061 -0.391 RESID 49 (Q): CA 55.740 55.740 56.553 -0.812 RESID 49 (Q): CB 29.000 29.000 28.948 0.052 RESID 49 (Q): H 8.600 8.600 8.669 -0.069 RESID 50 (L): N 125.520 125.520 125.786 -0.266 RESID 50 (L): HA 4.090 4.090 4.337 -0.247 RESID 50 (L): C 176.660 176.660 176.739 -0.079 RESID 50 (L): CA 54.240 54.240 54.170 0.070 RESID 50 (L): CB 41.570 41.570 42.222 -0.652 RESID 50 (L): H 8.530 8.530 8.163 0.367 RESID 51 (E): N 122.940 122.940 124.685 -1.745 RESID 51 (E): HA 4.488 4.488 4.537 -0.049 RESID 51 (E): C 175.870 175.870 177.570 -1.700 RESID 51 (E): CA 55.960 55.960 55.294 0.666 RESID 51 (E): CB 31.570 31.570 31.811 -0.241 RESID 51 (E): H 8.400 8.400 8.524 -0.124 RESID 52 (D): N 120.030 120.030 127.346 -7.316 RESID 52 (D): HA 4.359 4.359 4.466 -0.107 RESID 52 (D): C 177.330 177.330 177.498 -0.168 RESID 52 (D): CA 56.960 56.960 56.550 0.410 RESID 52 (D): CB 40.850 40.850 40.171 0.679 RESID 52 (D): H 8.160 8.160 8.717 -0.557 RESID 53 (G): N 106.660 106.660 106.769 -0.109 RESID 53 (G): C 174.870 174.870 174.571 0.299 RESID 53 (G): CA 45.170 45.170 44.971 0.198 RESID 53 (G): H 9.390 9.390 8.278 1.112 RESID 54 (R): N 119.050 119.050 119.721 -0.671 RESID 54 (R): HA 4.695 4.695 4.707 -0.012 RESID 54 (R): C 175.350 175.350 175.827 -0.477 RESID 54 (R): CA 54.390 54.390 54.098 0.292 RESID 54 (R): CB 32.650 32.650 32.545 0.105 RESID 54 (R): H 7.460 7.460 7.354 0.106 RESID 55 (T): N 108.400 108.400 112.643 -4.243 RESID 55 (T): HA 5.240 5.240 5.025 0.215 RESID 55 (T): C 176.560 176.560 175.860 0.700 RESID 55 (T): CA 59.690 59.690 60.331 -0.641 RESID 55 (T): CB 72.260 72.260 70.849 1.411 RESID 55 (T): H 8.730 8.730 9.161 -0.431 RESID 56 (L): N 117.920 117.920 121.665 -3.745 RESID 56 (L): HA 4.060 4.060 4.119 -0.059 RESID 56 (L): C 180.810 180.810 179.054 1.756 RESID 56 (L): CA 58.710 58.710 57.812 0.898 RESID 56 (L): CB 40.370 40.370 40.498 -0.128 RESID 56 (L): H 8.140 8.140 8.301 -0.161 RESID 57 (S): N 113.330 113.330 115.825 -2.495 RESID 57 (S): HA 4.370 4.370 4.079 0.291 RESID 57 (S): C 178.310 178.310 176.947 1.363 RESID 57 (S): CA 61.080 61.080 62.467 -1.387 RESID 57 (S): CB 62.530 62.530 62.633 -0.103 RESID 57 (S): H 8.470 8.470 8.685 -0.215 RESID 58 (D): N 124.190 124.190 121.300 2.890 RESID 58 (D): HA 4.296 4.296 4.341 -0.045 RESID 58 (D): C 177.400 177.400 177.599 -0.199 RESID 58 (D): CA 57.180 57.180 56.846 0.334 RESID 58 (D): CB 40.100 40.100 40.529 -0.429 RESID 58 (D): H 7.930 7.930 7.603 0.327 RESID 59 (Y): N 115.510 115.510 116.180 -0.670 RESID 59 (Y): HA 4.670 4.670 4.592 0.078 RESID 59 (Y): C 174.700 174.700 174.459 0.241 RESID 59 (Y): CA 58.250 58.250 58.220 0.030 RESID 59 (Y): CB 40.070 40.070 38.468 1.602 RESID 59 (Y): H 7.250 7.250 7.334 -0.084 RESID 60 (N): N 115.900 115.900 115.918 -0.018 RESID 60 (N): HA 4.355 4.355 4.362 -0.007 RESID 60 (N): C 174.340 174.340 174.468 -0.128 RESID 60 (N): CA 54.120 54.120 54.218 -0.098 RESID 60 (N): CB 37.410 37.410 36.344 1.066 RESID 60 (N): H 8.150 8.150 8.292 -0.142 RESID 61 (I): N 118.600 118.600 118.917 -0.317 RESID 61 (I): HA 3.393 3.393 3.930 -0.537 RESID 61 (I): C 174.610 174.610 175.789 -1.179 RESID 61 (I): CA 62.420 62.420 61.910 0.510 RESID 61 (I): CB 36.740 36.740 38.246 -1.506 RESID 61 (I): H 7.250 7.250 7.962 -0.712 RESID 62 (Q): N 124.740 124.740 125.628 -0.888 RESID 62 (Q): HA 4.506 4.506 4.700 -0.194 RESID 62 (Q): C 175.970 175.970 175.886 0.084 RESID 62 (Q): CA 53.660 53.660 53.782 -0.122 RESID 62 (Q): CB 31.650 31.650 31.236 0.414 RESID 62 (Q): H 7.610 7.610 7.985 -0.375 RESID 63 (K): N 120.300 120.300 120.481 -0.181 RESID 63 (K): HA 4.001 4.001 4.198 -0.197 RESID 63 (K): C 175.810 175.810 177.180 -1.370 RESID 63 (K): CA 57.790 57.790 57.162 0.628 RESID 63 (K): CB 32.650 32.650 32.039 0.611 RESID 63 (K): H 8.490 8.490 8.587 -0.097 RESID 64 (E): N 113.950 113.950 120.441 -6.491 RESID 64 (E): HA 3.465 3.465 3.471 -0.006 RESID 64 (E): C 175.250 175.250 176.062 -0.812 RESID 64 (E): CA 57.890 57.890 57.844 0.046 RESID 64 (E): CB 25.900 25.900 28.467 -2.567 RESID 64 (E): H 9.280 9.280 8.959 0.321 RESID 65 (S): N 114.730 114.730 116.213 -1.483 RESID 65 (S): HA 4.640 4.640 4.408 0.232 RESID 65 (S): C 172.160 172.160 173.570 -1.410 RESID 65 (S): CA 60.890 60.890 61.009 -0.119 RESID 65 (S): CB 64.910 64.910 63.813 1.097 RESID 65 (S): H 7.670 7.670 7.507 0.163 RESID 66 (T): N 117.110 117.110 120.442 -3.332 RESID 66 (T): HA 5.270 5.270 5.251 0.019 RESID 66 (T): C 173.950 173.950 174.109 -0.159 RESID 66 (T): CA 62.340 62.340 61.855 0.485 RESID 66 (T): CB 70.080 70.080 69.967 0.113 RESID 66 (T): H 8.730 8.730 8.338 0.392 RESID 67 (L): N 127.110 127.110 125.798 1.312 RESID 67 (L): HA 5.060 5.060 4.783 0.277 RESID 67 (L): C 175.770 175.770 176.006 -0.236 RESID 67 (L): CA 53.900 53.900 54.150 -0.250 RESID 67 (L): CB 44.260 44.260 43.301 0.959 RESID 67 (L): H 9.410 9.410 9.218 0.192 RESID 68 (H): N 118.380 118.380 121.437 -3.057 RESID 68 (H): HA 5.240 5.240 4.876 0.364 RESID 68 (H): C 173.150 173.150 173.377 -0.227 RESID 68 (H): CA 55.000 55.000 54.255 0.745 RESID 68 (H): CB 30.530 30.530 31.293 -0.763 RESID 68 (H): H 9.230 9.230 9.045 0.185 RESID 69 (L): N 124.460 124.460 130.909 -6.449 RESID 69 (L): HA 5.190 5.190 4.908 0.282 RESID 69 (L): C 175.270 175.270 174.120 1.150 RESID 69 (L): CA 53.890 53.890 53.574 0.316 RESID 69 (L): CB 44.380 44.380 44.345 0.035 RESID 69 (L): H 8.340 8.340 8.485 -0.145 RESID 70 (V): N 126.940 126.940 126.674 0.266 RESID 70 (V): HA 4.350 4.350 4.331 0.019 RESID 70 (V): C 174.000 174.000 174.827 -0.827 RESID 70 (V): CA 60.800 60.800 60.631 0.169 RESID 70 (V): CB 34.910 34.910 33.221 1.689 RESID 70 (V): H 9.200 9.200 9.042 0.158 RESID 71 (L): N 123.130 123.130 124.517 -1.387 RESID 71 (L): HA 5.060 5.060 5.019 0.041 RESID 71 (L): C 177.830 177.830 176.810 1.020 RESID 71 (L): CA 53.940 53.940 53.592 0.348 RESID 71 (L): CB 42.850 42.850 43.466 -0.616 RESID 71 (L): H 8.120 8.120 8.471 -0.351 RESID 72 (R): N 123.490 123.490 122.976 0.514 RESID 72 (R): HA 4.301 4.301 4.480 -0.179 RESID 72 (R): C 175.350 175.350 175.227 0.123 RESID 72 (R): CA 55.610 55.610 55.991 -0.381 RESID 72 (R): CB 31.350 31.350 31.968 -0.618 RESID 72 (R): H 8.580 8.580 8.307 0.273 N HA C CA CB H RESID 3 (I): 0.220 -0.017 -0.879 0.232 -0.083 0.055 RESID 4 (F): -0.496 -0.094 0.090 -0.020 -0.268 -0.173 RESID 5 (V): -1.181 -0.010 0.387 -0.491 -0.579 -0.094 RESID 6 (K): -1.380 -0.019 1.192 0.194 -0.725 0.041 RESID 7 (T): -0.201 0.218 0.905 0.361 -0.728 -0.045 RESID 8 (L): -1.199 0.103 1.199 0.108 -0.262 0.304 RESID 9 (T): -3.003 0.056 0.122 -0.259 0.108 0.117 RESID 10 (G): -2.071 ----- -0.445 -0.081 ----- -0.395 RESID 11 (K): 0.655 0.126 0.231 -0.778 0.167 -0.329 RESID 12 (T): 3.898 -0.256 0.142 1.388 -0.477 0.465 RESID 13 (I): 4.196 -0.197 0.305 0.466 -0.472 0.240 RESID 14 (T): -0.438 -0.287 -0.045 -0.022 -0.278 0.248 RESID 15 (L): -0.196 -0.001 -0.548 -0.500 0.992 0.066 RESID 16 (E): 0.294 -0.454 0.120 -0.230 -1.958 -0.503 RESID 17 (V): -1.421 -0.350 -1.131 -0.137 1.460 0.711 RESID 18 (E): -2.127 0.469 0.607 -1.044 0.843 -0.016 RESID 19 (P): ----- -0.176 -2.351 0.157 0.116 ----- RESID 20 (S): -7.586 0.100 0.194 -1.362 0.675 -1.300 RESID 21 (D): -0.774 0.003 -0.298 1.003 -0.705 0.608 RESID 22 (T): -6.361 0.122 0.309 -1.820 0.963 -0.505 RESID 23 (I): -0.877 -0.167 1.209 -0.363 -1.910 0.069 RESID 24 (E): -0.374 0.093 -0.018 -0.232 -0.997 1.508 RESID 25 (N): 2.412 0.128 0.456 -0.051 -0.081 -0.106 RESID 26 (V): 0.806 -0.112 0.353 0.683 -0.704 0.075 RESID 27 (K): -0.452 0.291 1.557 0.058 1.373 0.234 RESID 28 (A): 0.571 -0.063 1.119 0.644 -0.822 -0.383 RESID 29 (K): 0.441 0.170 1.261 0.447 0.883 -0.062 RESID 30 (I): 0.531 -0.059 1.056 0.309 -0.873 0.006 RESID 31 (Q): 3.396 -0.140 0.632 0.702 -0.717 0.774 RESID 32 (D): 0.626 -0.008 -0.611 0.208 -0.182 0.115 RESID 33 (K): -3.321 0.102 -0.550 -0.058 1.171 -0.132 RESID 34 (E): -1.154 0.180 0.450 -0.710 1.032 0.473 RESID 35 (G): -0.243 ----- -0.101 0.416 ----- 0.265 RESID 36 (I): -2.212 0.060 -0.636 0.126 1.024 -1.450 RESID 37 (P): ----- -0.098 0.941 0.205 0.410 ----- RESID 38 (P): ----- -0.119 0.701 0.797 1.073 ----- RESID 39 (D): -1.837 -0.044 0.069 -0.355 -1.042 0.138 RESID 40 (Q): 0.302 -0.074 -0.023 0.587 0.781 0.224 RESID 41 (Q): -2.393 -0.328 1.487 0.670 1.768 0.186 RESID 42 (R): -0.963 -0.128 -0.028 0.347 -0.564 -0.517 RESID 43 (L): -2.591 ----- -0.016 -1.232 1.210 0.135 RESID 44 (I): -2.335 0.191 2.210 -1.094 -0.660 -0.048 RESID 45 (F): 0.983 0.045 0.164 0.531 0.611 0.011 RESID 46 (A): 3.599 0.077 -0.632 -0.036 0.051 0.086 RESID 47 (G): -1.930 ----- -0.376 0.284 ----- -0.409 RESID 48 (K): 0.055 -0.004 -0.823 -0.621 0.379 0.022 RESID 49 (Q): -1.921 0.183 -0.391 -0.812 0.052 -0.069 RESID 50 (L): -0.266 -0.247 -0.079 0.070 -0.652 0.367 RESID 51 (E): -1.745 -0.049 -1.700 0.666 -0.241 -0.124 RESID 52 (D): -7.316 -0.107 -0.168 0.410 0.679 -0.557 RESID 53 (G): -0.109 ----- 0.299 0.198 ----- 1.112 RESID 54 (R): -0.671 -0.012 -0.477 0.292 0.105 0.106 RESID 55 (T): -4.243 0.215 0.700 -0.641 1.411 -0.431 RESID 56 (L): -3.745 -0.059 1.756 0.898 -0.128 -0.161 RESID 57 (S): -2.495 0.291 1.363 -1.387 -0.103 -0.215 RESID 58 (D): 2.890 -0.045 -0.199 0.334 -0.429 0.327 RESID 59 (Y): -0.670 0.078 0.241 0.030 1.602 -0.084 RESID 60 (N): -0.018 -0.007 -0.128 -0.098 1.066 -0.142 RESID 61 (I): -0.317 -0.537 -1.179 0.510 -1.506 -0.712 RESID 62 (Q): -0.888 -0.194 0.084 -0.122 0.414 -0.375 RESID 63 (K): -0.181 -0.197 -1.370 0.628 0.611 -0.097 RESID 64 (E): -6.491 -0.006 -0.812 0.046 -2.567 0.321 RESID 65 (S): -1.483 0.232 -1.410 -0.119 1.097 0.163 RESID 66 (T): -3.332 0.019 -0.159 0.485 0.113 0.392 RESID 67 (L): 1.312 0.277 -0.236 -0.250 0.959 0.192 RESID 68 (H): -3.057 0.364 -0.227 0.745 -0.763 0.185 RESID 69 (L): -6.449 0.282 1.150 0.316 0.035 -0.145 RESID 70 (V): 0.266 0.019 -0.827 0.169 1.689 0.158 RESID 71 (L): -1.387 0.041 1.020 0.348 -0.616 -0.351 RESID 72 (R): 0.514 -0.179 0.123 -0.381 -0.618 0.273 DATA CS_STAT_INFO N RMS: 2.612 ppm Count: 68 Average Difference: 0.952 +/- 2.450 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 74 Average Difference: -0.034 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.856 ppm Count: 71 Average Difference: -0.122 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 0.605 ppm Count: 71 Average Difference: -0.037 +/- 0.609 ppm DATA CS_STAT_INFO CB RMS: 0.918 ppm Count: 67 Average Difference: -0.060 +/- 0.923 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 68 Average Difference: -0.022 +/- 0.452 ppm ############################################################################ For conformer 158: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.293 3.927 RESID 2 (Q): HA 5.249 5.249 5.458 -0.209 RESID 2 (Q): C 175.920 175.920 175.961 -0.041 RESID 2 (Q): CA 55.080 55.080 54.792 0.288 RESID 2 (Q): CB 30.760 30.760 30.510 0.250 RESID 2 (Q): H 8.900 8.900 8.305 0.595 RESID 3 (I): N 115.340 115.340 114.670 0.670 RESID 3 (I): HA 4.213 4.213 4.137 0.076 RESID 3 (I): C 172.450 172.450 173.497 -1.047 RESID 3 (I): CA 59.570 59.570 59.327 0.243 RESID 3 (I): CB 42.210 42.210 42.006 0.204 RESID 3 (I): H 8.320 8.320 8.063 0.257 RESID 4 (F): N 118.110 118.110 118.523 -0.413 RESID 4 (F): HA 5.630 5.630 5.513 0.117 RESID 4 (F): C 175.320 175.320 174.953 0.367 RESID 4 (F): CA 55.210 55.210 55.214 -0.004 RESID 4 (F): CB 41.480 41.480 42.196 -0.716 RESID 4 (F): H 8.610 8.610 8.635 -0.025 RESID 5 (V): N 121.000 121.000 120.971 0.029 RESID 5 (V): HA 4.725 4.725 4.776 -0.051 RESID 5 (V): C 174.870 174.870 174.553 0.317 RESID 5 (V): CA 60.620 60.620 61.360 -0.740 RESID 5 (V): CB 34.230 34.230 34.494 -0.264 RESID 5 (V): H 9.300 9.300 9.307 -0.007 RESID 6 (K): N 127.520 127.520 129.416 -1.896 RESID 6 (K): HA 5.367 5.367 5.214 0.153 RESID 6 (K): C 177.140 177.140 175.962 1.178 RESID 6 (K): CA 54.520 54.520 54.858 -0.338 RESID 6 (K): CB 35.050 35.050 35.644 -0.594 RESID 6 (K): H 8.820 8.820 9.118 -0.298 RESID 7 (T): N 115.400 115.400 117.496 -2.096 RESID 7 (T): HA 4.970 4.970 4.920 0.050 RESID 7 (T): C 176.910 176.910 176.651 0.259 RESID 7 (T): CA 60.470 60.470 59.889 0.581 RESID 7 (T): CB 70.630 70.630 71.432 -0.802 RESID 7 (T): H 8.730 8.730 8.845 -0.115 RESID 8 (L): N 121.330 121.330 120.860 0.470 RESID 8 (L): HA 4.310 4.310 4.345 -0.035 RESID 8 (L): C 178.800 178.800 177.961 0.839 RESID 8 (L): CA 57.580 57.580 56.986 0.594 RESID 8 (L): CB 41.970 41.970 41.799 0.171 RESID 8 (L): H 9.100 9.100 8.930 0.170 RESID 9 (T): N 105.590 105.590 108.050 -2.460 RESID 9 (T): HA 4.428 4.428 4.403 0.025 RESID 9 (T): C 175.520 175.520 175.786 -0.266 RESID 9 (T): CA 61.400 61.400 62.027 -0.627 RESID 9 (T): CB 69.140 69.140 69.926 -0.786 RESID 9 (T): H 7.630 7.630 7.808 -0.178 RESID 10 (G): N 108.890 108.890 110.755 -1.865 RESID 10 (G): C 174.070 174.070 173.705 0.365 RESID 10 (G): CA 45.460 45.460 44.614 0.846 RESID 10 (G): H 7.810 7.810 7.901 -0.091 RESID 11 (K): N 121.600 121.600 121.794 -0.194 RESID 11 (K): HA 4.361 4.361 4.605 -0.244 RESID 11 (K): C 175.940 175.940 175.218 0.722 RESID 11 (K): CA 56.280 56.280 55.180 1.100 RESID 11 (K): CB 33.200 33.200 34.418 -1.218 RESID 11 (K): H 7.280 7.280 7.703 -0.423 RESID 12 (T): N 120.440 120.440 120.208 0.232 RESID 12 (T): HA 5.046 5.046 5.072 -0.026 RESID 12 (T): C 174.320 174.320 173.951 0.369 RESID 12 (T): CA 62.390 62.390 61.375 1.015 RESID 12 (T): CB 69.910 69.910 70.042 -0.132 RESID 12 (T): H 8.650 8.650 8.426 0.224 RESID 13 (I): N 127.110 127.110 128.654 -1.544 RESID 13 (I): HA 4.544 4.544 4.482 0.062 RESID 13 (I): C 175.220 175.220 174.981 0.239 RESID 13 (I): CA 59.980 59.980 60.632 -0.652 RESID 13 (I): CB 40.950 40.950 40.880 0.070 RESID 13 (I): H 9.450 9.450 9.105 0.345 RESID 14 (T): N 121.520 121.520 123.536 -2.016 RESID 14 (T): HA 4.964 4.964 5.095 -0.131 RESID 14 (T): C 173.790 173.790 173.895 -0.105 RESID 14 (T): CA 61.940 61.940 61.793 0.147 RESID 14 (T): CB 69.650 69.650 70.149 -0.499 RESID 14 (T): H 8.710 8.710 8.463 0.247 RESID 15 (L): N 124.800 124.800 126.671 -1.871 RESID 15 (L): HA 4.780 4.780 4.747 0.033 RESID 15 (L): C 174.670 174.670 175.731 -1.061 RESID 15 (L): CA 52.830 52.830 53.556 -0.725 RESID 15 (L): CB 47.070 47.070 44.915 2.155 RESID 15 (L): H 8.710 8.710 8.573 0.137 RESID 16 (E): N 122.160 122.160 124.087 -1.927 RESID 16 (E): HA 4.917 4.917 4.716 0.201 RESID 16 (E): C 175.860 175.860 175.964 -0.104 RESID 16 (E): CA 54.820 54.820 56.764 -1.944 RESID 16 (E): CB 29.450 29.450 29.634 -0.184 RESID 16 (E): H 8.140 8.140 8.797 -0.657 RESID 17 (V): N 117.210 117.210 120.693 -3.483 RESID 17 (V): HA 4.714 4.714 5.116 -0.402 RESID 17 (V): C 174.160 174.160 174.740 -0.580 RESID 17 (V): CA 58.430 58.430 59.422 -0.992 RESID 17 (V): CB 36.400 36.400 35.701 0.699 RESID 17 (V): H 8.900 8.900 8.837 0.063 RESID 18 (E): N 118.990 118.990 122.860 -3.870 RESID 18 (E): HA 5.079 5.079 4.738 0.341 RESID 18 (E): C 176.160 176.160 176.530 -0.370 RESID 18 (E): CA 52.720 52.720 53.237 -0.517 RESID 18 (E): CB 30.310 30.310 29.940 0.370 RESID 18 (E): H 8.640 8.640 8.591 0.049 RESID 19 (P): HA 4.141 4.141 4.266 -0.125 RESID 19 (P): C 175.310 175.310 177.635 -2.325 RESID 19 (P): CA 65.470 65.470 65.622 -0.152 RESID 19 (P): CB 31.950 31.950 32.046 -0.096 RESID 20 (S): N 103.400 103.400 109.040 -5.640 RESID 20 (S): HA 4.370 4.370 4.302 0.068 RESID 20 (S): C 174.660 174.660 174.447 0.213 RESID 20 (S): CA 57.400 57.400 59.032 -1.633 RESID 20 (S): CB 63.370 63.370 62.983 0.387 RESID 20 (S): H 7.040 7.040 7.955 -0.915 RESID 21 (D): N 123.480 123.480 124.454 -0.974 RESID 21 (D): HA 4.695 4.695 4.635 0.060 RESID 21 (D): C 176.360 176.360 176.104 0.256 RESID 21 (D): CA 55.700 55.700 55.546 0.154 RESID 21 (D): CB 40.800 40.800 41.392 -0.592 RESID 21 (D): H 8.030 8.030 7.729 0.301 RESID 22 (T): N 108.800 108.800 112.232 -3.432 RESID 22 (T): HA 4.920 4.920 4.866 0.054 RESID 22 (T): C 176.750 176.750 176.077 0.673 RESID 22 (T): CA 59.690 59.690 61.112 -1.422 RESID 22 (T): CB 71.200 71.200 71.136 0.064 RESID 22 (T): H 7.900 7.900 8.172 -0.272 RESID 23 (I): N 121.190 121.190 123.125 -1.935 RESID 23 (I): HA 3.657 3.657 3.789 -0.132 RESID 23 (I): C 179.040 179.040 177.749 1.291 RESID 23 (I): CA 62.260 62.260 62.506 -0.246 RESID 23 (I): CB 34.350 34.350 36.230 -1.880 RESID 23 (I): H 8.560 8.560 9.022 -0.462 RESID 24 (E): N 120.830 120.830 121.172 -0.342 RESID 24 (E): HA 3.917 3.917 3.836 0.081 RESID 24 (E): C 178.640 178.640 178.545 0.095 RESID 24 (E): CA 60.220 60.220 60.202 0.018 RESID 24 (E): CB 28.280 28.280 29.380 -1.100 RESID 24 (E): H 9.760 9.760 8.615 1.145 RESID 25 (N): N 120.570 120.570 117.258 3.312 RESID 25 (N): HA 4.525 4.525 4.508 0.017 RESID 25 (N): C 178.380 178.380 177.973 0.407 RESID 25 (N): CA 56.060 56.060 56.039 0.021 RESID 25 (N): CB 38.450 38.450 38.715 -0.265 RESID 25 (N): H 7.920 7.920 7.703 0.217 RESID 26 (V): N 121.710 121.710 121.299 0.411 RESID 26 (V): HA 3.397 3.397 3.541 -0.144 RESID 26 (V): C 177.950 177.950 177.645 0.305 RESID 26 (V): CA 67.660 67.660 66.931 0.729 RESID 26 (V): CB 30.840 30.840 31.533 -0.693 RESID 26 (V): H 8.070 8.070 8.249 -0.179 RESID 27 (K): N 118.860 118.860 119.849 -0.989 RESID 27 (K): HA 4.580 4.580 4.119 0.461 RESID 27 (K): C 180.550 180.550 179.173 1.377 RESID 27 (K): CA 59.250 59.250 59.703 -0.453 RESID 27 (K): CB 33.730 33.730 32.251 1.479 RESID 27 (K): H 8.560 8.560 8.371 0.189 RESID 28 (A): N 123.440 123.440 121.141 2.299 RESID 28 (A): HA 4.160 4.160 4.160 0.000 RESID 28 (A): C 180.300 180.300 179.124 1.176 RESID 28 (A): CA 55.370 55.370 54.875 0.495 RESID 28 (A): CB 17.710 17.710 18.495 -0.785 RESID 28 (A): H 8.060 8.060 7.981 0.079 RESID 29 (K): N 119.940 119.940 119.370 0.570 RESID 29 (K): HA 4.207 4.207 4.135 0.072 RESID 29 (K): C 180.320 180.320 178.997 1.323 RESID 29 (K): CA 59.650 59.650 59.102 0.548 RESID 29 (K): CB 33.290 33.290 32.452 0.839 RESID 29 (K): H 7.850 7.850 7.654 0.196 RESID 30 (I): N 121.080 121.080 121.314 -0.234 RESID 30 (I): HA 3.507 3.507 3.568 -0.061 RESID 30 (I): C 178.310 178.310 177.395 0.915 RESID 30 (I): CA 66.150 66.150 65.648 0.502 RESID 30 (I): CB 36.800 36.800 37.694 -0.894 RESID 30 (I): H 8.280 8.280 8.418 -0.138 RESID 31 (Q): N 123.490 123.490 120.012 3.478 RESID 31 (Q): HA 3.829 3.829 3.869 -0.040 RESID 31 (Q): C 178.890 178.890 178.436 0.454 RESID 31 (Q): CA 60.000 60.000 59.303 0.697 RESID 31 (Q): CB 27.720 27.720 28.437 -0.717 RESID 31 (Q): H 8.580 8.580 8.033 0.547 RESID 32 (D): N 119.360 119.360 120.101 -0.741 RESID 32 (D): HA 4.354 4.354 4.361 -0.007 RESID 32 (D): C 177.250 177.250 178.278 -1.028 RESID 32 (D): CA 57.190 57.190 57.041 0.149 RESID 32 (D): CB 40.580 40.580 40.763 -0.182 RESID 32 (D): H 8.010 8.010 8.551 -0.541 RESID 33 (K): N 115.130 115.130 117.521 -2.391 RESID 33 (K): HA 4.337 4.337 4.297 0.040 RESID 33 (K): C 177.870 177.870 178.252 -0.382 RESID 33 (K): CA 58.050 58.050 57.970 0.080 RESID 33 (K): CB 34.170 34.170 32.995 1.175 RESID 33 (K): H 7.430 7.430 7.570 -0.140 RESID 34 (E): N 113.870 113.870 113.805 0.065 RESID 34 (E): HA 4.625 4.625 4.537 0.088 RESID 34 (E): C 177.840 177.840 177.119 0.721 RESID 34 (E): CA 55.170 55.170 55.630 -0.460 RESID 34 (E): CB 32.660 32.660 31.723 0.938 RESID 34 (E): H 8.740 8.740 7.836 0.904 RESID 35 (G): N 108.650 108.650 109.857 -1.207 RESID 35 (G): C 173.960 173.960 173.972 -0.012 RESID 35 (G): CA 46.080 46.080 45.752 0.328 RESID 35 (G): H 8.530 8.530 8.387 0.143 RESID 36 (I): N 119.880 119.880 120.914 -1.034 RESID 36 (I): HA 4.445 4.445 4.276 0.169 RESID 36 (I): C 173.590 173.590 174.175 -0.585 RESID 36 (I): CA 57.750 57.750 58.168 -0.418 RESID 36 (I): CB 40.580 40.580 38.427 2.153 RESID 36 (I): H 6.150 6.150 7.632 -1.482 RESID 37 (P): HA 4.634 4.634 4.643 -0.009 RESID 37 (P): C 176.940 176.940 175.918 1.022 RESID 37 (P): CA 61.660 61.660 61.933 -0.273 RESID 37 (P): CB 31.850 31.850 31.453 0.397 RESID 38 (P): HA 4.117 4.117 4.168 -0.051 RESID 38 (P): C 178.320 178.320 178.412 -0.092 RESID 38 (P): CA 66.260 66.260 65.709 0.551 RESID 38 (P): CB 32.890 32.890 31.867 1.023 RESID 39 (D): N 113.380 113.380 116.795 -3.415 RESID 39 (D): HA 4.430 4.430 4.391 0.039 RESID 39 (D): C 177.090 177.090 177.724 -0.634 RESID 39 (D): CA 55.640 55.640 57.032 -1.392 RESID 39 (D): CB 39.540 39.540 40.485 -0.945 RESID 39 (D): H 8.550 8.550 8.777 -0.227 RESID 40 (Q): N 116.780 116.780 117.394 -0.614 RESID 40 (Q): HA 4.464 4.464 4.294 0.170 RESID 40 (Q): C 175.380 175.380 174.977 0.403 RESID 40 (Q): CA 55.640 55.640 55.987 -0.347 RESID 40 (Q): CB 30.140 30.140 29.180 0.960 RESID 40 (Q): H 7.820 7.820 7.881 -0.061 RESID 41 (Q): N 117.720 117.720 118.439 -0.719 RESID 41 (Q): HA 4.244 4.244 4.546 -0.302 RESID 41 (Q): C 176.300 176.300 175.509 0.791 RESID 41 (Q): CA 56.470 56.470 55.581 0.889 RESID 41 (Q): CB 31.650 31.650 30.078 1.572 RESID 41 (Q): H 7.480 7.480 7.179 0.301 RESID 42 (R): N 122.680 122.680 125.385 -2.705 RESID 42 (R): HA 4.500 4.500 4.593 -0.093 RESID 42 (R): C 174.050 174.050 173.727 0.323 RESID 42 (R): CA 55.050 55.050 55.219 -0.169 RESID 42 (R): CB 31.750 31.750 32.427 -0.677 RESID 42 (R): H 8.530 8.530 8.273 0.257 RESID 43 (L): N 124.040 124.040 127.218 -3.178 RESID 43 (L): C 175.290 175.290 176.149 -0.859 RESID 43 (L): CA 52.980 52.980 54.236 -1.256 RESID 43 (L): CB 45.790 45.790 43.459 2.331 RESID 43 (L): H 8.820 8.820 8.771 0.049 RESID 44 (I): N 121.920 121.920 122.193 -0.273 RESID 44 (I): HA 4.992 4.992 5.154 -0.162 RESID 44 (I): C 176.060 176.060 174.422 1.638 RESID 44 (I): CA 58.980 58.980 60.187 -1.207 RESID 44 (I): CB 41.420 41.420 42.071 -0.651 RESID 44 (I): H 9.030 9.030 8.947 0.083 RESID 45 (F): N 125.390 125.390 124.798 0.592 RESID 45 (F): HA 5.045 5.045 4.986 0.059 RESID 45 (F): C 174.470 174.470 174.629 -0.159 RESID 45 (F): CA 57.020 57.020 56.984 0.036 RESID 45 (F): CB 43.760 43.760 42.792 0.968 RESID 45 (F): H 8.830 8.830 8.737 0.093 RESID 46 (A): N 132.200 132.200 129.561 2.639 RESID 46 (A): HA 3.690 3.690 3.637 0.053 RESID 46 (A): C 177.290 177.290 177.852 -0.562 RESID 46 (A): CA 52.540 52.540 52.821 -0.281 RESID 46 (A): CB 16.570 16.570 16.566 0.004 RESID 46 (A): H 8.810 8.810 8.688 0.122 RESID 47 (G): N 102.340 102.340 103.690 -1.350 RESID 47 (G): C 173.810 173.810 174.051 -0.241 RESID 47 (G): CA 45.350 45.350 44.784 0.566 RESID 47 (G): H 8.130 8.130 8.373 -0.243 RESID 48 (K): N 121.570 121.570 121.372 0.198 RESID 48 (K): HA 4.622 4.622 4.616 0.006 RESID 48 (K): C 174.700 174.700 175.685 -0.985 RESID 48 (K): CA 54.550 54.550 54.892 -0.342 RESID 48 (K): CB 34.530 34.530 34.319 0.210 RESID 48 (K): H 7.980 7.980 7.789 0.191 RESID 49 (Q): N 122.410 122.410 124.139 -1.729 RESID 49 (Q): HA 4.560 4.560 4.389 0.171 RESID 49 (Q): C 175.670 175.670 175.681 -0.011 RESID 49 (Q): CA 55.740 55.740 56.502 -0.762 RESID 49 (Q): CB 29.000 29.000 29.333 -0.333 RESID 49 (Q): H 8.600 8.600 8.580 0.020 RESID 50 (L): N 125.520 125.520 127.954 -2.434 RESID 50 (L): HA 4.090 4.090 4.104 -0.014 RESID 50 (L): C 176.660 176.660 175.778 0.882 RESID 50 (L): CA 54.240 54.240 53.821 0.419 RESID 50 (L): CB 41.570 41.570 41.735 -0.165 RESID 50 (L): H 8.530 8.530 8.037 0.493 RESID 51 (E): N 122.940 122.940 122.884 0.056 RESID 51 (E): HA 4.488 4.488 4.589 -0.101 RESID 51 (E): C 175.870 175.870 176.805 -0.935 RESID 51 (E): CA 55.960 55.960 54.795 1.165 RESID 51 (E): CB 31.570 31.570 32.554 -0.984 RESID 51 (E): H 8.400 8.400 8.398 0.002 RESID 52 (D): N 120.030 120.030 122.707 -2.677 RESID 52 (D): HA 4.359 4.359 4.494 -0.135 RESID 52 (D): C 177.330 177.330 178.149 -0.819 RESID 52 (D): CA 56.960 56.960 57.333 -0.373 RESID 52 (D): CB 40.850 40.850 40.634 0.216 RESID 52 (D): H 8.160 8.160 8.827 -0.667 RESID 53 (G): N 106.660 106.660 106.318 0.342 RESID 53 (G): C 174.870 174.870 174.133 0.737 RESID 53 (G): CA 45.170 45.170 44.894 0.276 RESID 53 (G): H 9.390 9.390 8.482 0.908 RESID 54 (R): N 119.050 119.050 119.989 -0.939 RESID 54 (R): HA 4.695 4.695 4.728 -0.033 RESID 54 (R): C 175.350 175.350 175.456 -0.106 RESID 54 (R): CA 54.390 54.390 53.995 0.395 RESID 54 (R): CB 32.650 32.650 32.751 -0.101 RESID 54 (R): H 7.460 7.460 7.554 -0.094 RESID 55 (T): N 108.400 108.400 110.279 -1.879 RESID 55 (T): HA 5.240 5.240 5.261 -0.021 RESID 55 (T): C 176.560 176.560 176.131 0.429 RESID 55 (T): CA 59.690 59.690 59.258 0.432 RESID 55 (T): CB 72.260 72.260 72.115 0.145 RESID 55 (T): H 8.730 8.730 8.686 0.044 RESID 56 (L): N 117.920 117.920 121.543 -3.623 RESID 56 (L): HA 4.060 4.060 3.978 0.082 RESID 56 (L): C 180.810 180.810 178.887 1.923 RESID 56 (L): CA 58.710 58.710 58.341 0.369 RESID 56 (L): CB 40.370 40.370 41.621 -1.251 RESID 56 (L): H 8.140 8.140 8.515 -0.375 RESID 57 (S): N 113.330 113.330 115.085 -1.755 RESID 57 (S): HA 4.370 4.370 4.204 0.166 RESID 57 (S): C 178.310 178.310 176.712 1.598 RESID 57 (S): CA 61.080 61.080 62.443 -1.363 RESID 57 (S): CB 62.530 62.530 62.978 -0.448 RESID 57 (S): H 8.470 8.470 8.140 0.330 RESID 58 (D): N 124.190 124.190 122.756 1.434 RESID 58 (D): HA 4.296 4.296 4.349 -0.053 RESID 58 (D): C 177.400 177.400 177.297 0.103 RESID 58 (D): CA 57.180 57.180 56.452 0.728 RESID 58 (D): CB 40.100 40.100 40.348 -0.248 RESID 58 (D): H 7.930 7.930 7.649 0.281 RESID 59 (Y): N 115.510 115.510 116.232 -0.722 RESID 59 (Y): HA 4.670 4.670 4.598 0.072 RESID 59 (Y): C 174.700 174.700 174.668 0.032 RESID 59 (Y): CA 58.250 58.250 57.346 0.904 RESID 59 (Y): CB 40.070 40.070 38.211 1.859 RESID 59 (Y): H 7.250 7.250 7.353 -0.103 RESID 60 (N): N 115.900 115.900 116.146 -0.246 RESID 60 (N): HA 4.355 4.355 4.405 -0.050 RESID 60 (N): C 174.340 174.340 174.764 -0.424 RESID 60 (N): CA 54.120 54.120 54.395 -0.275 RESID 60 (N): CB 37.410 37.410 36.598 0.812 RESID 60 (N): H 8.150 8.150 7.752 0.398 RESID 61 (I): N 118.600 118.600 119.270 -0.670 RESID 61 (I): HA 3.393 3.393 3.958 -0.565 RESID 61 (I): C 174.610 174.610 175.489 -0.879 RESID 61 (I): CA 62.420 62.420 61.783 0.637 RESID 61 (I): CB 36.740 36.740 38.040 -1.300 RESID 61 (I): H 7.250 7.250 8.232 -0.982 RESID 62 (Q): N 124.740 124.740 124.975 -0.235 RESID 62 (Q): HA 4.506 4.506 4.755 -0.249 RESID 62 (Q): C 175.970 175.970 175.646 0.324 RESID 62 (Q): CA 53.660 53.660 53.221 0.439 RESID 62 (Q): CB 31.650 31.650 31.154 0.496 RESID 62 (Q): H 7.610 7.610 8.128 -0.518 RESID 63 (K): N 120.300 120.300 120.356 -0.056 RESID 63 (K): HA 4.001 4.001 4.122 -0.121 RESID 63 (K): C 175.810 175.810 177.062 -1.252 RESID 63 (K): CA 57.790 57.790 57.675 0.115 RESID 63 (K): CB 32.650 32.650 31.919 0.731 RESID 63 (K): H 8.490 8.490 8.552 -0.062 RESID 64 (E): N 113.950 113.950 119.223 -5.273 RESID 64 (E): HA 3.465 3.465 3.421 0.044 RESID 64 (E): C 175.250 175.250 176.340 -1.090 RESID 64 (E): CA 57.890 57.890 57.562 0.328 RESID 64 (E): CB 25.900 25.900 28.759 -2.859 RESID 64 (E): H 9.280 9.280 8.413 0.867 RESID 65 (S): N 114.730 114.730 116.595 -1.865 RESID 65 (S): HA 4.640 4.640 4.428 0.212 RESID 65 (S): C 172.160 172.160 173.530 -1.370 RESID 65 (S): CA 60.890 60.890 60.853 0.037 RESID 65 (S): CB 64.910 64.910 63.745 1.165 RESID 65 (S): H 7.670 7.670 7.439 0.231 RESID 66 (T): N 117.110 117.110 119.599 -2.489 RESID 66 (T): HA 5.270 5.270 5.199 0.071 RESID 66 (T): C 173.950 173.950 174.074 -0.124 RESID 66 (T): CA 62.340 62.340 62.155 0.185 RESID 66 (T): CB 70.080 70.080 70.072 0.008 RESID 66 (T): H 8.730 8.730 8.428 0.302 RESID 67 (L): N 127.110 127.110 127.221 -0.111 RESID 67 (L): HA 5.060 5.060 4.999 0.061 RESID 67 (L): C 175.770 175.770 175.333 0.437 RESID 67 (L): CA 53.900 53.900 54.073 -0.173 RESID 67 (L): CB 44.260 44.260 44.720 -0.460 RESID 67 (L): H 9.410 9.410 9.313 0.097 RESID 68 (H): N 118.380 118.380 120.374 -1.994 RESID 68 (H): HA 5.240 5.240 5.490 -0.250 RESID 68 (H): C 173.150 173.150 173.647 -0.497 RESID 68 (H): CA 55.000 55.000 53.924 1.076 RESID 68 (H): CB 30.530 30.530 32.671 -2.141 RESID 68 (H): H 9.230 9.230 8.841 0.389 RESID 69 (L): N 124.460 124.460 128.857 -4.397 RESID 69 (L): HA 5.190 5.190 4.955 0.235 RESID 69 (L): C 175.270 175.270 174.410 0.860 RESID 69 (L): CA 53.890 53.890 53.463 0.427 RESID 69 (L): CB 44.380 44.380 45.215 -0.835 RESID 69 (L): H 8.340 8.340 8.124 0.216 RESID 70 (V): N 126.940 126.940 122.675 4.265 RESID 70 (V): HA 4.350 4.350 4.502 -0.152 RESID 70 (V): C 174.000 174.000 173.711 0.289 RESID 70 (V): CA 60.800 60.800 59.766 1.034 RESID 70 (V): CB 34.910 34.910 35.531 -0.621 RESID 70 (V): H 9.200 9.200 8.508 0.692 RESID 71 (L): N 123.130 123.130 122.843 0.287 RESID 71 (L): HA 5.060 5.060 5.046 0.014 RESID 71 (L): C 177.830 177.830 177.753 0.077 RESID 71 (L): CA 53.940 53.940 53.163 0.777 RESID 71 (L): CB 42.850 42.850 41.937 0.913 RESID 71 (L): H 8.120 8.120 8.282 -0.162 RESID 72 (R): N 123.490 123.490 123.146 0.344 RESID 72 (R): HA 4.301 4.301 4.327 -0.026 RESID 72 (R): C 175.350 175.350 175.558 -0.208 RESID 72 (R): CA 55.610 55.610 56.382 -0.772 RESID 72 (R): CB 31.350 31.350 30.776 0.574 RESID 72 (R): H 8.580 8.580 8.275 0.305 N HA C CA CB H RESID 3 (I): 0.670 0.076 -1.047 0.243 0.204 0.257 RESID 4 (F): -0.413 0.117 0.367 -0.004 -0.716 -0.025 RESID 5 (V): 0.029 -0.051 0.317 -0.740 -0.264 -0.007 RESID 6 (K): -1.896 0.153 1.178 -0.338 -0.594 -0.298 RESID 7 (T): -2.096 0.050 0.259 0.581 -0.802 -0.115 RESID 8 (L): 0.470 -0.035 0.839 0.594 0.171 0.170 RESID 9 (T): -2.460 0.025 -0.266 -0.627 -0.786 -0.178 RESID 10 (G): -1.865 ----- 0.365 0.846 ----- -0.091 RESID 11 (K): -0.194 -0.244 0.722 1.100 -1.218 -0.423 RESID 12 (T): 0.232 -0.026 0.369 1.015 -0.132 0.224 RESID 13 (I): -1.544 0.062 0.239 -0.652 0.070 0.345 RESID 14 (T): -2.016 -0.131 -0.105 0.147 -0.499 0.247 RESID 15 (L): -1.871 0.033 -1.061 -0.725 2.155 0.137 RESID 16 (E): -1.927 0.201 -0.104 -1.944 -0.184 -0.657 RESID 17 (V): -3.483 -0.402 -0.580 -0.992 0.699 0.063 RESID 18 (E): -3.870 0.341 -0.370 -0.517 0.370 0.049 RESID 19 (P): ----- -0.125 -2.325 -0.152 -0.096 ----- RESID 20 (S): -5.640 0.068 0.213 -1.633 0.387 -0.915 RESID 21 (D): -0.974 0.060 0.256 0.154 -0.592 0.301 RESID 22 (T): -3.432 0.054 0.673 -1.422 0.064 -0.272 RESID 23 (I): -1.935 -0.132 1.291 -0.246 -1.880 -0.462 RESID 24 (E): -0.342 0.081 0.095 0.018 -1.100 1.145 RESID 25 (N): 3.312 0.017 0.407 0.021 -0.265 0.217 RESID 26 (V): 0.411 -0.144 0.305 0.729 -0.693 -0.179 RESID 27 (K): -0.989 0.461 1.377 -0.453 1.479 0.189 RESID 28 (A): 2.299 0.000 1.176 0.495 -0.785 0.079 RESID 29 (K): 0.570 0.072 1.323 0.548 0.839 0.196 RESID 30 (I): -0.234 -0.061 0.915 0.502 -0.894 -0.138 RESID 31 (Q): 3.478 -0.040 0.454 0.697 -0.717 0.547 RESID 32 (D): -0.741 -0.007 -1.028 0.149 -0.182 -0.541 RESID 33 (K): -2.391 0.040 -0.382 0.080 1.175 -0.140 RESID 34 (E): 0.065 0.088 0.721 -0.460 0.938 0.904 RESID 35 (G): -1.207 ----- -0.012 0.328 ----- 0.143 RESID 36 (I): -1.034 0.169 -0.585 -0.418 2.153 -1.482 RESID 37 (P): ----- -0.009 1.022 -0.273 0.397 ----- RESID 38 (P): ----- -0.051 -0.092 0.551 1.023 ----- RESID 39 (D): -3.415 0.039 -0.634 -1.392 -0.945 -0.227 RESID 40 (Q): -0.614 0.170 0.403 -0.347 0.960 -0.061 RESID 41 (Q): -0.719 -0.302 0.791 0.889 1.572 0.301 RESID 42 (R): -2.705 -0.093 0.323 -0.169 -0.677 0.257 RESID 43 (L): -3.178 ----- -0.859 -1.256 2.331 0.049 RESID 44 (I): -0.273 -0.162 1.638 -1.207 -0.651 0.083 RESID 45 (F): 0.592 0.059 -0.159 0.036 0.968 0.093 RESID 46 (A): 2.639 0.053 -0.562 -0.281 0.004 0.122 RESID 47 (G): -1.350 ----- -0.241 0.566 ----- -0.243 RESID 48 (K): 0.198 0.006 -0.985 -0.342 0.210 0.191 RESID 49 (Q): -1.729 0.171 -0.011 -0.762 -0.333 0.020 RESID 50 (L): -2.434 -0.014 0.882 0.419 -0.165 0.493 RESID 51 (E): 0.056 -0.101 -0.935 1.165 -0.984 0.002 RESID 52 (D): -2.677 -0.135 -0.819 -0.373 0.216 -0.667 RESID 53 (G): 0.342 ----- 0.737 0.276 ----- 0.908 RESID 54 (R): -0.939 -0.033 -0.106 0.395 -0.101 -0.094 RESID 55 (T): -1.879 -0.021 0.429 0.432 0.145 0.044 RESID 56 (L): -3.623 0.082 1.923 0.369 -1.251 -0.375 RESID 57 (S): -1.755 0.166 1.598 -1.363 -0.448 0.330 RESID 58 (D): 1.434 -0.053 0.103 0.728 -0.248 0.281 RESID 59 (Y): -0.722 0.072 0.032 0.904 1.859 -0.103 RESID 60 (N): -0.246 -0.050 -0.424 -0.275 0.812 0.398 RESID 61 (I): -0.670 -0.565 -0.879 0.637 -1.300 -0.982 RESID 62 (Q): -0.235 -0.249 0.324 0.439 0.496 -0.518 RESID 63 (K): -0.056 -0.121 -1.252 0.115 0.731 -0.062 RESID 64 (E): -5.273 0.044 -1.090 0.328 -2.859 0.867 RESID 65 (S): -1.865 0.212 -1.370 0.037 1.165 0.231 RESID 66 (T): -2.489 0.071 -0.124 0.185 0.008 0.302 RESID 67 (L): -0.111 0.061 0.437 -0.173 -0.460 0.097 RESID 68 (H): -1.994 -0.250 -0.497 1.076 -2.141 0.389 RESID 69 (L): -4.397 0.235 0.860 0.427 -0.835 0.216 RESID 70 (V): 4.265 -0.152 0.289 1.034 -0.621 0.692 RESID 71 (L): 0.287 0.014 0.077 0.777 0.913 -0.162 RESID 72 (R): 0.344 -0.026 -0.208 -0.772 0.574 0.305 DATA CS_STAT_INFO N RMS: 2.170 ppm Count: 68 Average Difference: 0.916 +/- 1.981 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 74 Average Difference: -0.026 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 0.801 ppm Count: 71 Average Difference: -0.093 +/- 0.801 ppm DATA CS_STAT_INFO CA RMS: 0.707 ppm Count: 71 Average Difference: -0.000 +/- 0.712 ppm DATA CS_STAT_INFO CB RMS: 0.992 ppm Count: 67 Average Difference: 0.016 +/- 0.999 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 68 Average Difference: -0.045 +/- 0.440 ppm ############################################################################ For conformer 159: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.517 3.703 RESID 2 (Q): HA 5.249 5.249 5.019 0.230 RESID 2 (Q): C 175.920 175.920 175.633 0.287 RESID 2 (Q): CA 55.080 55.080 55.076 0.004 RESID 2 (Q): CB 30.760 30.760 30.428 0.332 RESID 2 (Q): H 8.900 8.900 8.361 0.539 RESID 3 (I): N 115.340 115.340 115.884 -0.544 RESID 3 (I): HA 4.213 4.213 4.399 -0.186 RESID 3 (I): C 172.450 172.450 173.361 -0.911 RESID 3 (I): CA 59.570 59.570 59.445 0.125 RESID 3 (I): CB 42.210 42.210 41.779 0.431 RESID 3 (I): H 8.320 8.320 8.971 -0.651 RESID 4 (F): N 118.110 118.110 121.549 -3.439 RESID 4 (F): HA 5.630 5.630 5.647 -0.017 RESID 4 (F): C 175.320 175.320 174.989 0.331 RESID 4 (F): CA 55.210 55.210 55.041 0.169 RESID 4 (F): CB 41.480 41.480 42.099 -0.619 RESID 4 (F): H 8.610 8.610 8.970 -0.360 RESID 5 (V): N 121.000 121.000 122.955 -1.955 RESID 5 (V): HA 4.725 4.725 4.748 -0.023 RESID 5 (V): C 174.870 174.870 174.556 0.314 RESID 5 (V): CA 60.620 60.620 61.262 -0.642 RESID 5 (V): CB 34.230 34.230 33.702 0.528 RESID 5 (V): H 9.300 9.300 9.200 0.100 RESID 6 (K): N 127.520 127.520 129.391 -1.871 RESID 6 (K): HA 5.367 5.367 5.352 0.015 RESID 6 (K): C 177.140 177.140 176.398 0.742 RESID 6 (K): CA 54.520 54.520 54.264 0.256 RESID 6 (K): CB 35.050 35.050 35.452 -0.402 RESID 6 (K): H 8.820 8.820 9.313 -0.493 RESID 7 (T): N 115.400 115.400 118.733 -3.333 RESID 7 (T): HA 4.970 4.970 4.573 0.397 RESID 7 (T): C 176.910 176.910 175.962 0.948 RESID 7 (T): CA 60.470 60.470 60.909 -0.439 RESID 7 (T): CB 70.630 70.630 70.155 0.475 RESID 7 (T): H 8.730 8.730 8.915 -0.185 RESID 8 (L): N 121.330 121.330 123.306 -1.976 RESID 8 (L): HA 4.310 4.310 4.426 -0.116 RESID 8 (L): C 178.800 178.800 176.925 1.875 RESID 8 (L): CA 57.580 57.580 56.988 0.592 RESID 8 (L): CB 41.970 41.970 42.054 -0.084 RESID 8 (L): H 9.100 9.100 8.365 0.735 RESID 9 (T): N 105.590 105.590 110.191 -4.601 RESID 9 (T): HA 4.428 4.428 4.400 0.028 RESID 9 (T): C 175.520 175.520 175.402 0.118 RESID 9 (T): CA 61.400 61.400 61.266 0.135 RESID 9 (T): CB 69.140 69.140 68.853 0.287 RESID 9 (T): H 7.630 7.630 7.565 0.065 RESID 10 (G): N 108.890 108.890 110.482 -1.592 RESID 10 (G): C 174.070 174.070 173.973 0.097 RESID 10 (G): CA 45.460 45.460 45.181 0.279 RESID 10 (G): H 7.810 7.810 8.059 -0.249 RESID 11 (K): N 121.600 121.600 121.689 -0.089 RESID 11 (K): HA 4.361 4.361 4.384 -0.023 RESID 11 (K): C 175.940 175.940 175.425 0.515 RESID 11 (K): CA 56.280 56.280 56.560 -0.280 RESID 11 (K): CB 33.200 33.200 33.511 -0.312 RESID 11 (K): H 7.280 7.280 7.631 -0.351 RESID 12 (T): N 120.440 120.440 119.431 1.009 RESID 12 (T): HA 5.046 5.046 5.386 -0.340 RESID 12 (T): C 174.320 174.320 173.976 0.344 RESID 12 (T): CA 62.390 62.390 60.775 1.615 RESID 12 (T): CB 69.910 69.910 70.646 -0.736 RESID 12 (T): H 8.650 8.650 8.341 0.309 RESID 13 (I): N 127.110 127.110 120.616 6.494 RESID 13 (I): HA 4.544 4.544 4.796 -0.252 RESID 13 (I): C 175.220 175.220 174.493 0.727 RESID 13 (I): CA 59.980 59.980 58.918 1.062 RESID 13 (I): CB 40.950 40.950 41.929 -0.979 RESID 13 (I): H 9.450 9.450 8.911 0.539 RESID 14 (T): N 121.520 121.520 122.016 -0.496 RESID 14 (T): HA 4.964 4.964 5.280 -0.316 RESID 14 (T): C 173.790 173.790 173.889 -0.099 RESID 14 (T): CA 61.940 61.940 62.163 -0.223 RESID 14 (T): CB 69.650 69.650 69.686 -0.036 RESID 14 (T): H 8.710 8.710 8.499 0.211 RESID 15 (L): N 124.800 124.800 126.927 -2.127 RESID 15 (L): HA 4.780 4.780 4.851 -0.071 RESID 15 (L): C 174.670 174.670 175.182 -0.512 RESID 15 (L): CA 52.830 52.830 53.711 -0.880 RESID 15 (L): CB 47.070 47.070 46.510 0.560 RESID 15 (L): H 8.710 8.710 8.690 0.020 RESID 16 (E): N 122.160 122.160 122.414 -0.254 RESID 16 (E): HA 4.917 4.917 5.451 -0.534 RESID 16 (E): C 175.860 175.860 175.450 0.410 RESID 16 (E): CA 54.820 54.820 54.761 0.059 RESID 16 (E): CB 29.450 29.450 31.098 -1.648 RESID 16 (E): H 8.140 8.140 8.596 -0.456 RESID 17 (V): N 117.210 117.210 119.273 -2.063 RESID 17 (V): HA 4.714 4.714 4.919 -0.205 RESID 17 (V): C 174.160 174.160 174.472 -0.312 RESID 17 (V): CA 58.430 58.430 59.191 -0.762 RESID 17 (V): CB 36.400 36.400 35.309 1.091 RESID 17 (V): H 8.900 8.900 8.673 0.227 RESID 18 (E): N 118.990 118.990 119.001 -0.011 RESID 18 (E): HA 5.079 5.079 4.877 0.202 RESID 18 (E): C 176.160 176.160 175.423 0.737 RESID 18 (E): CA 52.720 52.720 53.133 -0.413 RESID 18 (E): CB 30.310 30.310 31.749 -1.439 RESID 18 (E): H 8.640 8.640 8.822 -0.182 RESID 19 (P): HA 4.141 4.141 4.262 -0.121 RESID 19 (P): C 175.310 175.310 177.402 -2.092 RESID 19 (P): CA 65.470 65.470 65.507 -0.037 RESID 19 (P): CB 31.950 31.950 32.180 -0.230 RESID 20 (S): N 103.400 103.400 108.013 -4.613 RESID 20 (S): HA 4.370 4.370 4.326 0.044 RESID 20 (S): C 174.660 174.660 174.905 -0.245 RESID 20 (S): CA 57.400 57.400 58.977 -1.577 RESID 20 (S): CB 63.370 63.370 63.209 0.161 RESID 20 (S): H 7.040 7.040 7.866 -0.826 RESID 21 (D): N 123.480 123.480 124.560 -1.080 RESID 21 (D): HA 4.695 4.695 4.646 0.049 RESID 21 (D): C 176.360 176.360 176.208 0.152 RESID 21 (D): CA 55.700 55.700 55.425 0.276 RESID 21 (D): CB 40.800 40.800 41.572 -0.772 RESID 21 (D): H 8.030 8.030 7.642 0.388 RESID 22 (T): N 108.800 108.800 111.221 -2.421 RESID 22 (T): HA 4.920 4.920 5.095 -0.175 RESID 22 (T): C 176.750 176.750 176.566 0.184 RESID 22 (T): CA 59.690 59.690 60.035 -0.346 RESID 22 (T): CB 71.200 71.200 71.365 -0.165 RESID 22 (T): H 7.900 7.900 8.881 -0.981 RESID 23 (I): N 121.190 121.190 121.744 -0.554 RESID 23 (I): HA 3.657 3.657 3.662 -0.005 RESID 23 (I): C 179.040 179.040 177.679 1.361 RESID 23 (I): CA 62.260 62.260 63.690 -1.430 RESID 23 (I): CB 34.350 34.350 36.320 -1.970 RESID 23 (I): H 8.560 8.560 8.638 -0.078 RESID 24 (E): N 120.830 120.830 120.854 -0.024 RESID 24 (E): HA 3.917 3.917 3.864 0.053 RESID 24 (E): C 178.640 178.640 178.369 0.271 RESID 24 (E): CA 60.220 60.220 60.424 -0.204 RESID 24 (E): CB 28.280 28.280 29.450 -1.170 RESID 24 (E): H 9.760 9.760 8.657 1.103 RESID 25 (N): N 120.570 120.570 117.870 2.700 RESID 25 (N): HA 4.525 4.525 4.447 0.078 RESID 25 (N): C 178.380 178.380 178.093 0.287 RESID 25 (N): CA 56.060 56.060 55.898 0.162 RESID 25 (N): CB 38.450 38.450 38.379 0.071 RESID 25 (N): H 7.920 7.920 7.602 0.318 RESID 26 (V): N 121.710 121.710 121.945 -0.235 RESID 26 (V): HA 3.397 3.397 3.541 -0.144 RESID 26 (V): C 177.950 177.950 177.355 0.595 RESID 26 (V): CA 67.660 67.660 67.269 0.391 RESID 26 (V): CB 30.840 30.840 31.464 -0.624 RESID 26 (V): H 8.070 8.070 7.698 0.372 RESID 27 (K): N 118.860 118.860 120.291 -1.431 RESID 27 (K): HA 4.580 4.580 4.154 0.426 RESID 27 (K): C 180.550 180.550 179.169 1.381 RESID 27 (K): CA 59.250 59.250 59.727 -0.477 RESID 27 (K): CB 33.730 33.730 32.293 1.437 RESID 27 (K): H 8.560 8.560 8.219 0.341 RESID 28 (A): N 123.440 123.440 121.638 1.802 RESID 28 (A): HA 4.160 4.160 4.101 0.059 RESID 28 (A): C 180.300 180.300 179.329 0.971 RESID 28 (A): CA 55.370 55.370 55.084 0.286 RESID 28 (A): CB 17.710 17.710 18.451 -0.741 RESID 28 (A): H 8.060 8.060 8.510 -0.450 RESID 29 (K): N 119.940 119.940 119.116 0.824 RESID 29 (K): HA 4.207 4.207 4.080 0.127 RESID 29 (K): C 180.320 180.320 178.978 1.342 RESID 29 (K): CA 59.650 59.650 59.057 0.593 RESID 29 (K): CB 33.290 33.290 32.467 0.823 RESID 29 (K): H 7.850 7.850 7.513 0.337 RESID 30 (I): N 121.080 121.080 120.846 0.234 RESID 30 (I): HA 3.507 3.507 3.560 -0.053 RESID 30 (I): C 178.310 178.310 177.229 1.081 RESID 30 (I): CA 66.150 66.150 65.939 0.211 RESID 30 (I): CB 36.800 36.800 37.722 -0.922 RESID 30 (I): H 8.280 8.280 8.642 -0.362 RESID 31 (Q): N 123.490 123.490 120.265 3.225 RESID 31 (Q): HA 3.829 3.829 3.882 -0.053 RESID 31 (Q): C 178.890 178.890 178.502 0.388 RESID 31 (Q): CA 60.000 60.000 59.395 0.605 RESID 31 (Q): CB 27.720 27.720 28.356 -0.636 RESID 31 (Q): H 8.580 8.580 8.038 0.542 RESID 32 (D): N 119.360 119.360 119.420 -0.060 RESID 32 (D): HA 4.354 4.354 4.368 -0.014 RESID 32 (D): C 177.250 177.250 178.066 -0.816 RESID 32 (D): CA 57.190 57.190 56.856 0.334 RESID 32 (D): CB 40.580 40.580 40.788 -0.207 RESID 32 (D): H 8.010 8.010 8.045 -0.035 RESID 33 (K): N 115.130 115.130 117.763 -2.633 RESID 33 (K): HA 4.337 4.337 4.395 -0.058 RESID 33 (K): C 177.870 177.870 178.552 -0.682 RESID 33 (K): CA 58.050 58.050 57.764 0.286 RESID 33 (K): CB 34.170 34.170 33.310 0.860 RESID 33 (K): H 7.430 7.430 7.486 -0.056 RESID 34 (E): N 113.870 113.870 115.424 -1.554 RESID 34 (E): HA 4.625 4.625 4.443 0.182 RESID 34 (E): C 177.840 177.840 177.426 0.414 RESID 34 (E): CA 55.170 55.170 56.123 -0.953 RESID 34 (E): CB 32.660 32.660 31.358 1.302 RESID 34 (E): H 8.740 8.740 8.395 0.345 RESID 35 (G): N 108.650 108.650 108.761 -0.111 RESID 35 (G): C 173.960 173.960 174.399 -0.439 RESID 35 (G): CA 46.080 46.080 45.575 0.505 RESID 35 (G): H 8.530 8.530 8.086 0.444 RESID 36 (I): N 119.880 119.880 121.835 -1.955 RESID 36 (I): HA 4.445 4.445 4.224 0.221 RESID 36 (I): C 173.590 173.590 174.273 -0.683 RESID 36 (I): CA 57.750 57.750 58.328 -0.578 RESID 36 (I): CB 40.580 40.580 38.108 2.472 RESID 36 (I): H 6.150 6.150 7.657 -1.507 RESID 37 (P): HA 4.634 4.634 4.502 0.132 RESID 37 (P): C 176.940 176.940 176.046 0.894 RESID 37 (P): CA 61.660 61.660 61.985 -0.325 RESID 37 (P): CB 31.850 31.850 31.362 0.488 RESID 38 (P): HA 4.117 4.117 4.220 -0.103 RESID 38 (P): C 178.320 178.320 178.088 0.232 RESID 38 (P): CA 66.260 66.260 65.369 0.891 RESID 38 (P): CB 32.890 32.890 31.936 0.954 RESID 39 (D): N 113.380 113.380 114.668 -1.288 RESID 39 (D): HA 4.430 4.430 4.451 -0.021 RESID 39 (D): C 177.090 177.090 177.489 -0.399 RESID 39 (D): CA 55.640 55.640 56.277 -0.637 RESID 39 (D): CB 39.540 39.540 40.348 -0.808 RESID 39 (D): H 8.550 8.550 8.644 -0.094 RESID 40 (Q): N 116.780 116.780 117.255 -0.475 RESID 40 (Q): HA 4.464 4.464 4.365 0.099 RESID 40 (Q): C 175.380 175.380 176.239 -0.859 RESID 40 (Q): CA 55.640 55.640 56.112 -0.472 RESID 40 (Q): CB 30.140 30.140 29.662 0.478 RESID 40 (Q): H 7.820 7.820 8.169 -0.349 RESID 41 (Q): N 117.720 117.720 119.269 -1.549 RESID 41 (Q): HA 4.244 4.244 4.438 -0.194 RESID 41 (Q): C 176.300 176.300 175.688 0.612 RESID 41 (Q): CA 56.470 56.470 56.072 0.398 RESID 41 (Q): CB 31.650 31.650 29.357 2.293 RESID 41 (Q): H 7.480 7.480 7.311 0.169 RESID 42 (R): N 122.680 122.680 126.457 -3.777 RESID 42 (R): HA 4.500 4.500 4.639 -0.139 RESID 42 (R): C 174.050 174.050 173.942 0.108 RESID 42 (R): CA 55.050 55.050 54.885 0.165 RESID 42 (R): CB 31.750 31.750 32.216 -0.466 RESID 42 (R): H 8.530 8.530 8.830 -0.300 RESID 43 (L): N 124.040 124.040 127.785 -3.745 RESID 43 (L): C 175.290 175.290 175.545 -0.255 RESID 43 (L): CA 52.980 52.980 53.637 -0.657 RESID 43 (L): CB 45.790 45.790 44.071 1.719 RESID 43 (L): H 8.820 8.820 8.765 0.055 RESID 44 (I): N 121.920 121.920 122.297 -0.377 RESID 44 (I): HA 4.992 4.992 4.987 0.005 RESID 44 (I): C 176.060 176.060 174.154 1.906 RESID 44 (I): CA 58.980 58.980 60.602 -1.622 RESID 44 (I): CB 41.420 41.420 42.075 -0.655 RESID 44 (I): H 9.030 9.030 9.066 -0.036 RESID 45 (F): N 125.390 125.390 127.084 -1.694 RESID 45 (F): HA 5.045 5.045 5.043 0.002 RESID 45 (F): C 174.470 174.470 174.678 -0.208 RESID 45 (F): CA 57.020 57.020 56.395 0.625 RESID 45 (F): CB 43.760 43.760 43.433 0.327 RESID 45 (F): H 8.830 8.830 8.892 -0.062 RESID 46 (A): N 132.200 132.200 130.129 2.071 RESID 46 (A): HA 3.690 3.690 3.683 0.007 RESID 46 (A): C 177.290 177.290 177.586 -0.296 RESID 46 (A): CA 52.540 52.540 52.686 -0.146 RESID 46 (A): CB 16.570 16.570 16.480 0.090 RESID 46 (A): H 8.810 8.810 8.500 0.310 RESID 47 (G): N 102.340 102.340 104.421 -2.081 RESID 47 (G): C 173.810 173.810 174.443 -0.633 RESID 47 (G): CA 45.350 45.350 45.255 0.094 RESID 47 (G): H 8.130 8.130 8.448 -0.318 RESID 48 (K): N 121.570 121.570 121.622 -0.052 RESID 48 (K): HA 4.622 4.622 4.673 -0.051 RESID 48 (K): C 174.700 174.700 175.013 -0.313 RESID 48 (K): CA 54.550 54.550 54.285 0.265 RESID 48 (K): CB 34.530 34.530 34.766 -0.236 RESID 48 (K): H 7.980 7.980 7.788 0.192 RESID 49 (Q): N 122.410 122.410 122.113 0.297 RESID 49 (Q): HA 4.560 4.560 4.622 -0.062 RESID 49 (Q): C 175.670 175.670 176.031 -0.361 RESID 49 (Q): CA 55.740 55.740 55.839 -0.099 RESID 49 (Q): CB 29.000 29.000 29.464 -0.464 RESID 49 (Q): H 8.600 8.600 8.535 0.065 RESID 50 (L): N 125.520 125.520 128.028 -2.508 RESID 50 (L): HA 4.090 4.090 4.320 -0.230 RESID 50 (L): C 176.660 176.660 176.552 0.108 RESID 50 (L): CA 54.240 54.240 54.485 -0.245 RESID 50 (L): CB 41.570 41.570 41.837 -0.268 RESID 50 (L): H 8.530 8.530 8.323 0.207 RESID 51 (E): N 122.940 122.940 123.747 -0.807 RESID 51 (E): HA 4.488 4.488 4.505 -0.017 RESID 51 (E): C 175.870 175.870 176.682 -0.812 RESID 51 (E): CA 55.960 55.960 55.665 0.295 RESID 51 (E): CB 31.570 31.570 31.205 0.365 RESID 51 (E): H 8.400 8.400 8.488 -0.088 RESID 52 (D): N 120.030 120.030 124.650 -4.620 RESID 52 (D): HA 4.359 4.359 4.428 -0.069 RESID 52 (D): C 177.330 177.330 177.595 -0.265 RESID 52 (D): CA 56.960 56.960 57.191 -0.231 RESID 52 (D): CB 40.850 40.850 40.971 -0.121 RESID 52 (D): H 8.160 8.160 8.796 -0.636 RESID 53 (G): N 106.660 106.660 105.980 0.680 RESID 53 (G): C 174.870 174.870 173.996 0.874 RESID 53 (G): CA 45.170 45.170 44.681 0.489 RESID 53 (G): H 9.390 9.390 8.441 0.949 RESID 54 (R): N 119.050 119.050 120.759 -1.709 RESID 54 (R): HA 4.695 4.695 4.778 -0.083 RESID 54 (R): C 175.350 175.350 174.567 0.783 RESID 54 (R): CA 54.390 54.390 54.105 0.285 RESID 54 (R): CB 32.650 32.650 32.853 -0.203 RESID 54 (R): H 7.460 7.460 7.545 -0.085 RESID 55 (T): N 108.400 108.400 115.321 -6.921 RESID 55 (T): HA 5.240 5.240 4.786 0.454 RESID 55 (T): C 176.560 176.560 176.150 0.410 RESID 55 (T): CA 59.690 59.690 60.945 -1.255 RESID 55 (T): CB 72.260 72.260 69.909 2.351 RESID 55 (T): H 8.730 8.730 8.272 0.458 RESID 56 (L): N 117.920 117.920 123.776 -5.856 RESID 56 (L): HA 4.060 4.060 3.951 0.109 RESID 56 (L): C 180.810 180.810 178.757 2.053 RESID 56 (L): CA 58.710 58.710 58.521 0.189 RESID 56 (L): CB 40.370 40.370 40.867 -0.497 RESID 56 (L): H 8.140 8.140 9.064 -0.924 RESID 57 (S): N 113.330 113.330 113.799 -0.469 RESID 57 (S): HA 4.370 4.370 4.085 0.285 RESID 57 (S): C 178.310 178.310 176.859 1.451 RESID 57 (S): CA 61.080 61.080 61.300 -0.220 RESID 57 (S): CB 62.530 62.530 62.376 0.154 RESID 57 (S): H 8.470 8.470 8.416 0.054 RESID 58 (D): N 124.190 124.190 122.158 2.032 RESID 58 (D): HA 4.296 4.296 4.321 -0.025 RESID 58 (D): C 177.400 177.400 176.888 0.512 RESID 58 (D): CA 57.180 57.180 56.215 0.965 RESID 58 (D): CB 40.100 40.100 40.551 -0.451 RESID 58 (D): H 7.930 7.930 7.972 -0.042 RESID 59 (Y): N 115.510 115.510 116.247 -0.737 RESID 59 (Y): HA 4.670 4.670 4.548 0.122 RESID 59 (Y): C 174.700 174.700 175.195 -0.495 RESID 59 (Y): CA 58.250 58.250 58.250 -0.000 RESID 59 (Y): CB 40.070 40.070 38.889 1.181 RESID 59 (Y): H 7.250 7.250 7.423 -0.173 RESID 60 (N): N 115.900 115.900 115.651 0.249 RESID 60 (N): HA 4.355 4.355 4.431 -0.076 RESID 60 (N): C 174.340 174.340 174.612 -0.272 RESID 60 (N): CA 54.120 54.120 54.080 0.040 RESID 60 (N): CB 37.410 37.410 37.647 -0.237 RESID 60 (N): H 8.150 8.150 7.944 0.206 RESID 61 (I): N 118.600 118.600 119.837 -1.237 RESID 61 (I): HA 3.393 3.393 3.738 -0.345 RESID 61 (I): C 174.610 174.610 174.655 -0.045 RESID 61 (I): CA 62.420 62.420 62.112 0.308 RESID 61 (I): CB 36.740 36.740 37.483 -0.743 RESID 61 (I): H 7.250 7.250 8.155 -0.905 RESID 62 (Q): N 124.740 124.740 124.940 -0.200 RESID 62 (Q): HA 4.506 4.506 4.850 -0.344 RESID 62 (Q): C 175.970 175.970 175.355 0.615 RESID 62 (Q): CA 53.660 53.660 53.064 0.596 RESID 62 (Q): CB 31.650 31.650 31.809 -0.159 RESID 62 (Q): H 7.610 7.610 8.350 -0.740 RESID 63 (K): N 120.300 120.300 122.312 -2.012 RESID 63 (K): HA 4.001 4.001 4.020 -0.019 RESID 63 (K): C 175.810 175.810 176.973 -1.163 RESID 63 (K): CA 57.790 57.790 58.118 -0.328 RESID 63 (K): CB 32.650 32.650 32.072 0.578 RESID 63 (K): H 8.490 8.490 8.492 -0.003 RESID 64 (E): N 113.950 113.950 122.545 -8.595 RESID 64 (E): HA 3.465 3.465 3.398 0.067 RESID 64 (E): C 175.250 175.250 176.477 -1.227 RESID 64 (E): CA 57.890 57.890 57.796 0.094 RESID 64 (E): CB 25.900 25.900 28.321 -2.421 RESID 64 (E): H 9.280 9.280 8.860 0.420 RESID 65 (S): N 114.730 114.730 115.539 -0.809 RESID 65 (S): HA 4.640 4.640 4.361 0.279 RESID 65 (S): C 172.160 172.160 173.807 -1.647 RESID 65 (S): CA 60.890 60.890 60.910 -0.020 RESID 65 (S): CB 64.910 64.910 63.867 1.043 RESID 65 (S): H 7.670 7.670 7.900 -0.230 RESID 66 (T): N 117.110 117.110 118.727 -1.617 RESID 66 (T): HA 5.270 5.270 5.173 0.097 RESID 66 (T): C 173.950 173.950 174.210 -0.260 RESID 66 (T): CA 62.340 62.340 62.077 0.264 RESID 66 (T): CB 70.080 70.080 70.171 -0.091 RESID 66 (T): H 8.730 8.730 8.532 0.198 RESID 67 (L): N 127.110 127.110 127.731 -0.621 RESID 67 (L): HA 5.060 5.060 4.738 0.322 RESID 67 (L): C 175.770 175.770 175.286 0.484 RESID 67 (L): CA 53.900 53.900 53.848 0.052 RESID 67 (L): CB 44.260 44.260 44.618 -0.358 RESID 67 (L): H 9.410 9.410 9.288 0.122 RESID 68 (H): N 118.380 118.380 123.436 -5.056 RESID 68 (H): HA 5.240 5.240 5.387 -0.147 RESID 68 (H): C 173.150 173.150 173.766 -0.616 RESID 68 (H): CA 55.000 55.000 54.704 0.296 RESID 68 (H): CB 30.530 30.530 32.221 -1.691 RESID 68 (H): H 9.230 9.230 9.105 0.125 RESID 69 (L): N 124.460 124.460 129.721 -5.261 RESID 69 (L): HA 5.190 5.190 4.775 0.415 RESID 69 (L): C 175.270 175.270 173.885 1.385 RESID 69 (L): CA 53.890 53.890 53.639 0.251 RESID 69 (L): CB 44.380 44.380 44.732 -0.352 RESID 69 (L): H 8.340 8.340 8.141 0.199 RESID 70 (V): N 126.940 126.940 126.206 0.734 RESID 70 (V): HA 4.350 4.350 4.374 -0.024 RESID 70 (V): C 174.000 174.000 174.222 -0.222 RESID 70 (V): CA 60.800 60.800 60.231 0.569 RESID 70 (V): CB 34.910 34.910 35.664 -0.754 RESID 70 (V): H 9.200 9.200 9.017 0.183 RESID 71 (L): N 123.130 123.130 124.702 -1.572 RESID 71 (L): HA 5.060 5.060 4.972 0.088 RESID 71 (L): C 177.830 177.830 177.201 0.629 RESID 71 (L): CA 53.940 53.940 53.882 0.058 RESID 71 (L): CB 42.850 42.850 43.139 -0.289 RESID 71 (L): H 8.120 8.120 8.477 -0.357 RESID 72 (R): N 123.490 123.490 123.459 0.031 RESID 72 (R): HA 4.301 4.301 4.347 -0.046 RESID 72 (R): C 175.350 175.350 175.664 -0.314 RESID 72 (R): CA 55.610 55.610 56.142 -0.531 RESID 72 (R): CB 31.350 31.350 29.967 1.383 RESID 72 (R): H 8.580 8.580 8.482 0.098 N HA C CA CB H RESID 3 (I): -0.544 -0.186 -0.911 0.125 0.431 -0.651 RESID 4 (F): -3.439 -0.017 0.331 0.169 -0.619 -0.360 RESID 5 (V): -1.955 -0.023 0.314 -0.642 0.528 0.100 RESID 6 (K): -1.871 0.015 0.742 0.256 -0.402 -0.493 RESID 7 (T): -3.333 0.397 0.948 -0.439 0.475 -0.185 RESID 8 (L): -1.976 -0.116 1.875 0.592 -0.084 0.735 RESID 9 (T): -4.601 0.028 0.118 0.135 0.287 0.065 RESID 10 (G): -1.592 ----- 0.097 0.279 ----- -0.249 RESID 11 (K): -0.089 -0.023 0.515 -0.280 -0.312 -0.351 RESID 12 (T): 1.009 -0.340 0.344 1.615 -0.736 0.309 RESID 13 (I): 6.494 -0.252 0.727 1.062 -0.979 0.539 RESID 14 (T): -0.496 -0.316 -0.099 -0.223 -0.036 0.211 RESID 15 (L): -2.127 -0.071 -0.512 -0.880 0.560 0.020 RESID 16 (E): -0.254 -0.534 0.410 0.059 -1.648 -0.456 RESID 17 (V): -2.063 -0.205 -0.312 -0.762 1.091 0.227 RESID 18 (E): -0.011 0.202 0.737 -0.413 -1.439 -0.182 RESID 19 (P): ----- -0.121 -2.092 -0.037 -0.230 ----- RESID 20 (S): -4.613 0.044 -0.245 -1.577 0.161 -0.826 RESID 21 (D): -1.080 0.049 0.152 0.276 -0.772 0.388 RESID 22 (T): -2.421 -0.175 0.184 -0.346 -0.165 -0.981 RESID 23 (I): -0.554 -0.005 1.361 -1.430 -1.970 -0.078 RESID 24 (E): -0.024 0.053 0.271 -0.204 -1.170 1.103 RESID 25 (N): 2.700 0.078 0.287 0.162 0.071 0.318 RESID 26 (V): -0.235 -0.144 0.595 0.391 -0.624 0.372 RESID 27 (K): -1.431 0.426 1.381 -0.477 1.437 0.341 RESID 28 (A): 1.802 0.059 0.971 0.286 -0.741 -0.450 RESID 29 (K): 0.824 0.127 1.342 0.593 0.823 0.337 RESID 30 (I): 0.234 -0.053 1.081 0.211 -0.922 -0.362 RESID 31 (Q): 3.225 -0.053 0.388 0.605 -0.636 0.542 RESID 32 (D): -0.060 -0.014 -0.816 0.334 -0.207 -0.035 RESID 33 (K): -2.633 -0.058 -0.682 0.286 0.860 -0.056 RESID 34 (E): -1.554 0.182 0.414 -0.953 1.302 0.345 RESID 35 (G): -0.111 ----- -0.439 0.505 ----- 0.444 RESID 36 (I): -1.955 0.221 -0.683 -0.578 2.472 -1.507 RESID 37 (P): ----- 0.132 0.894 -0.325 0.488 ----- RESID 38 (P): ----- -0.103 0.232 0.891 0.954 ----- RESID 39 (D): -1.288 -0.021 -0.399 -0.637 -0.808 -0.094 RESID 40 (Q): -0.475 0.099 -0.859 -0.472 0.478 -0.349 RESID 41 (Q): -1.549 -0.194 0.612 0.398 2.293 0.169 RESID 42 (R): -3.777 -0.139 0.108 0.165 -0.466 -0.300 RESID 43 (L): -3.745 ----- -0.255 -0.657 1.719 0.055 RESID 44 (I): -0.377 0.005 1.906 -1.622 -0.655 -0.036 RESID 45 (F): -1.694 0.002 -0.208 0.625 0.327 -0.062 RESID 46 (A): 2.071 0.007 -0.296 -0.146 0.090 0.310 RESID 47 (G): -2.081 ----- -0.633 0.094 ----- -0.318 RESID 48 (K): -0.052 -0.051 -0.313 0.265 -0.236 0.192 RESID 49 (Q): 0.297 -0.062 -0.361 -0.099 -0.464 0.065 RESID 50 (L): -2.508 -0.230 0.108 -0.245 -0.268 0.207 RESID 51 (E): -0.807 -0.017 -0.812 0.295 0.365 -0.088 RESID 52 (D): -4.620 -0.069 -0.265 -0.231 -0.121 -0.636 RESID 53 (G): 0.680 ----- 0.874 0.489 ----- 0.949 RESID 54 (R): -1.709 -0.083 0.783 0.285 -0.203 -0.085 RESID 55 (T): -6.921 0.454 0.410 -1.255 2.351 0.458 RESID 56 (L): -5.856 0.109 2.053 0.189 -0.497 -0.924 RESID 57 (S): -0.469 0.285 1.451 -0.220 0.154 0.054 RESID 58 (D): 2.032 -0.025 0.512 0.965 -0.451 -0.042 RESID 59 (Y): -0.737 0.122 -0.495 -0.000 1.181 -0.173 RESID 60 (N): 0.249 -0.076 -0.272 0.040 -0.237 0.206 RESID 61 (I): -1.237 -0.345 -0.045 0.308 -0.743 -0.905 RESID 62 (Q): -0.200 -0.344 0.615 0.596 -0.159 -0.740 RESID 63 (K): -2.012 -0.019 -1.163 -0.328 0.578 -0.003 RESID 64 (E): -8.595 0.067 -1.227 0.094 -2.421 0.420 RESID 65 (S): -0.809 0.279 -1.647 -0.020 1.043 -0.230 RESID 66 (T): -1.617 0.097 -0.260 0.264 -0.091 0.198 RESID 67 (L): -0.621 0.322 0.484 0.052 -0.358 0.122 RESID 68 (H): -5.056 -0.147 -0.616 0.296 -1.691 0.125 RESID 69 (L): -5.261 0.415 1.385 0.251 -0.352 0.199 RESID 70 (V): 0.734 -0.024 -0.222 0.569 -0.754 0.183 RESID 71 (L): -1.572 0.088 0.629 0.058 -0.289 -0.357 RESID 72 (R): 0.031 -0.046 -0.314 -0.531 1.383 0.098 DATA CS_STAT_INFO N RMS: 2.691 ppm Count: 68 Average Difference: 1.185 +/- 2.433 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 74 Average Difference: -0.034 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.820 ppm Count: 71 Average Difference: -0.162 +/- 0.810 ppm DATA CS_STAT_INFO CA RMS: 0.582 ppm Count: 71 Average Difference: 0.013 +/- 0.586 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 67 Average Difference: 0.011 +/- 0.964 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 68 Average Difference: 0.024 +/- 0.459 ppm ############################################################################ For conformer 160: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.219 1.001 RESID 2 (Q): HA 5.249 5.249 5.434 -0.185 RESID 2 (Q): C 175.920 175.920 174.514 1.406 RESID 2 (Q): CA 55.080 55.080 54.386 0.694 RESID 2 (Q): CB 30.760 30.760 31.418 -0.658 RESID 2 (Q): H 8.900 8.900 8.452 0.448 RESID 3 (I): N 115.340 115.340 119.484 -4.144 RESID 3 (I): HA 4.213 4.213 4.698 -0.485 RESID 3 (I): C 172.450 172.450 173.379 -0.929 RESID 3 (I): CA 59.570 59.570 58.547 1.023 RESID 3 (I): CB 42.210 42.210 41.447 0.763 RESID 3 (I): H 8.320 8.320 8.353 -0.033 RESID 4 (F): N 118.110 118.110 119.573 -1.463 RESID 4 (F): HA 5.630 5.630 5.402 0.228 RESID 4 (F): C 175.320 175.320 175.410 -0.090 RESID 4 (F): CA 55.210 55.210 55.690 -0.480 RESID 4 (F): CB 41.480 41.480 41.835 -0.355 RESID 4 (F): H 8.610 8.610 8.181 0.429 RESID 5 (V): N 121.000 121.000 122.019 -1.019 RESID 5 (V): HA 4.725 4.725 4.431 0.294 RESID 5 (V): C 174.870 174.870 174.593 0.277 RESID 5 (V): CA 60.620 60.620 61.490 -0.870 RESID 5 (V): CB 34.230 34.230 33.641 0.589 RESID 5 (V): H 9.300 9.300 8.998 0.302 RESID 6 (K): N 127.520 127.520 128.807 -1.287 RESID 6 (K): HA 5.367 5.367 5.160 0.207 RESID 6 (K): C 177.140 177.140 176.108 1.032 RESID 6 (K): CA 54.520 54.520 53.903 0.617 RESID 6 (K): CB 35.050 35.050 35.472 -0.422 RESID 6 (K): H 8.820 8.820 9.013 -0.193 RESID 7 (T): N 115.400 115.400 118.098 -2.698 RESID 7 (T): HA 4.970 4.970 4.936 0.034 RESID 7 (T): C 176.910 176.910 175.843 1.067 RESID 7 (T): CA 60.470 60.470 60.315 0.155 RESID 7 (T): CB 70.630 70.630 70.882 -0.252 RESID 7 (T): H 8.730 8.730 8.771 -0.041 RESID 8 (L): N 121.330 121.330 121.101 0.229 RESID 8 (L): HA 4.310 4.310 4.313 -0.003 RESID 8 (L): C 178.800 178.800 177.557 1.243 RESID 8 (L): CA 57.580 57.580 56.844 0.736 RESID 8 (L): CB 41.970 41.970 42.296 -0.326 RESID 8 (L): H 9.100 9.100 8.582 0.518 RESID 9 (T): N 105.590 105.590 109.656 -4.066 RESID 9 (T): HA 4.428 4.428 4.348 0.080 RESID 9 (T): C 175.520 175.520 175.699 -0.179 RESID 9 (T): CA 61.400 61.400 61.691 -0.291 RESID 9 (T): CB 69.140 69.140 69.484 -0.344 RESID 9 (T): H 7.630 7.630 7.684 -0.054 RESID 10 (G): N 108.890 108.890 111.444 -2.554 RESID 10 (G): C 174.070 174.070 173.751 0.319 RESID 10 (G): CA 45.460 45.460 45.109 0.351 RESID 10 (G): H 7.810 7.810 7.857 -0.047 RESID 11 (K): N 121.600 121.600 122.605 -1.005 RESID 11 (K): HA 4.361 4.361 4.578 -0.217 RESID 11 (K): C 175.940 175.940 175.701 0.239 RESID 11 (K): CA 56.280 56.280 55.118 1.162 RESID 11 (K): CB 33.200 33.200 33.437 -0.237 RESID 11 (K): H 7.280 7.280 7.832 -0.552 RESID 12 (T): N 120.440 120.440 121.270 -0.830 RESID 12 (T): HA 5.046 5.046 5.047 -0.001 RESID 12 (T): C 174.320 174.320 174.599 -0.279 RESID 12 (T): CA 62.390 62.390 61.909 0.481 RESID 12 (T): CB 69.910 69.910 69.603 0.307 RESID 12 (T): H 8.650 8.650 8.491 0.159 RESID 13 (I): N 127.110 127.110 127.970 -0.860 RESID 13 (I): HA 4.544 4.544 4.602 -0.058 RESID 13 (I): C 175.220 175.220 175.234 -0.014 RESID 13 (I): CA 59.980 59.980 60.628 -0.648 RESID 13 (I): CB 40.950 40.950 40.029 0.921 RESID 13 (I): H 9.450 9.450 9.027 0.423 RESID 14 (T): N 121.520 121.520 122.198 -0.678 RESID 14 (T): HA 4.964 4.964 4.931 0.033 RESID 14 (T): C 173.790 173.790 173.756 0.034 RESID 14 (T): CA 61.940 61.940 61.436 0.504 RESID 14 (T): CB 69.650 69.650 70.004 -0.354 RESID 14 (T): H 8.710 8.710 8.244 0.466 RESID 15 (L): N 124.800 124.800 126.867 -2.067 RESID 15 (L): HA 4.780 4.780 4.726 0.054 RESID 15 (L): C 174.670 174.670 175.253 -0.583 RESID 15 (L): CA 52.830 52.830 53.458 -0.628 RESID 15 (L): CB 47.070 47.070 45.508 1.562 RESID 15 (L): H 8.710 8.710 8.905 -0.195 RESID 16 (E): N 122.160 122.160 121.089 1.071 RESID 16 (E): HA 4.917 4.917 5.452 -0.535 RESID 16 (E): C 175.860 175.860 176.192 -0.332 RESID 16 (E): CA 54.820 54.820 55.190 -0.370 RESID 16 (E): CB 29.450 29.450 31.709 -2.259 RESID 16 (E): H 8.140 8.140 8.579 -0.439 RESID 17 (V): N 117.210 117.210 117.892 -0.682 RESID 17 (V): HA 4.714 4.714 5.053 -0.339 RESID 17 (V): C 174.160 174.160 174.580 -0.420 RESID 17 (V): CA 58.430 58.430 58.741 -0.311 RESID 17 (V): CB 36.400 36.400 36.061 0.339 RESID 17 (V): H 8.900 8.900 9.033 -0.133 RESID 18 (E): N 118.990 118.990 119.846 -0.856 RESID 18 (E): HA 5.079 5.079 4.861 0.218 RESID 18 (E): C 176.160 176.160 175.150 1.010 RESID 18 (E): CA 52.720 52.720 52.378 0.342 RESID 18 (E): CB 30.310 30.310 29.579 0.731 RESID 18 (E): H 8.640 8.640 9.189 -0.549 RESID 19 (P): HA 4.141 4.141 4.277 -0.136 RESID 19 (P): C 175.310 175.310 177.819 -2.509 RESID 19 (P): CA 65.470 65.470 65.332 0.138 RESID 19 (P): CB 31.950 31.950 31.938 0.012 RESID 20 (S): N 103.400 103.400 111.198 -7.798 RESID 20 (S): HA 4.370 4.370 4.364 0.006 RESID 20 (S): C 174.660 174.660 174.635 0.025 RESID 20 (S): CA 57.400 57.400 59.294 -1.894 RESID 20 (S): CB 63.370 63.370 62.834 0.536 RESID 20 (S): H 7.040 7.040 8.117 -1.077 RESID 21 (D): N 123.480 123.480 123.788 -0.308 RESID 21 (D): HA 4.695 4.695 4.826 -0.131 RESID 21 (D): C 176.360 176.360 175.655 0.705 RESID 21 (D): CA 55.700 55.700 55.062 0.638 RESID 21 (D): CB 40.800 40.800 41.829 -1.029 RESID 21 (D): H 8.030 8.030 7.942 0.088 RESID 22 (T): N 108.800 108.800 113.972 -5.172 RESID 22 (T): HA 4.920 4.920 4.705 0.215 RESID 22 (T): C 176.750 176.750 176.272 0.478 RESID 22 (T): CA 59.690 59.690 61.782 -2.092 RESID 22 (T): CB 71.200 71.200 70.146 1.054 RESID 22 (T): H 7.900 7.900 8.300 -0.400 RESID 23 (I): N 121.190 121.190 122.009 -0.819 RESID 23 (I): HA 3.657 3.657 3.778 -0.121 RESID 23 (I): C 179.040 179.040 177.658 1.382 RESID 23 (I): CA 62.260 62.260 61.772 0.488 RESID 23 (I): CB 34.350 34.350 35.761 -1.411 RESID 23 (I): H 8.560 8.560 8.330 0.230 RESID 24 (E): N 120.830 120.830 121.243 -0.413 RESID 24 (E): HA 3.917 3.917 3.875 0.042 RESID 24 (E): C 178.640 178.640 178.730 -0.090 RESID 24 (E): CA 60.220 60.220 60.068 0.152 RESID 24 (E): CB 28.280 28.280 29.495 -1.215 RESID 24 (E): H 9.760 9.760 8.808 0.952 RESID 25 (N): N 120.570 120.570 118.006 2.564 RESID 25 (N): HA 4.525 4.525 4.464 0.061 RESID 25 (N): C 178.380 178.380 177.857 0.523 RESID 25 (N): CA 56.060 56.060 56.290 -0.230 RESID 25 (N): CB 38.450 38.450 38.533 -0.083 RESID 25 (N): H 7.920 7.920 7.641 0.279 RESID 26 (V): N 121.710 121.710 120.728 0.982 RESID 26 (V): HA 3.397 3.397 3.624 -0.227 RESID 26 (V): C 177.950 177.950 177.810 0.140 RESID 26 (V): CA 67.660 67.660 66.548 1.112 RESID 26 (V): CB 30.840 30.840 31.638 -0.798 RESID 26 (V): H 8.070 8.070 7.877 0.193 RESID 27 (K): N 118.860 118.860 120.412 -1.552 RESID 27 (K): HA 4.580 4.580 4.113 0.467 RESID 27 (K): C 180.550 180.550 179.023 1.527 RESID 27 (K): CA 59.250 59.250 59.831 -0.581 RESID 27 (K): CB 33.730 33.730 32.231 1.499 RESID 27 (K): H 8.560 8.560 8.452 0.108 RESID 28 (A): N 123.440 123.440 121.557 1.883 RESID 28 (A): HA 4.160 4.160 4.105 0.055 RESID 28 (A): C 180.300 180.300 179.430 0.870 RESID 28 (A): CA 55.370 55.370 54.914 0.456 RESID 28 (A): CB 17.710 17.710 18.298 -0.588 RESID 28 (A): H 8.060 8.060 8.109 -0.049 RESID 29 (K): N 119.940 119.940 118.878 1.062 RESID 29 (K): HA 4.207 4.207 4.056 0.151 RESID 29 (K): C 180.320 180.320 178.773 1.547 RESID 29 (K): CA 59.650 59.650 59.166 0.484 RESID 29 (K): CB 33.290 33.290 32.409 0.881 RESID 29 (K): H 7.850 7.850 7.619 0.231 RESID 30 (I): N 121.080 121.080 119.686 1.394 RESID 30 (I): HA 3.507 3.507 3.724 -0.217 RESID 30 (I): C 178.310 178.310 177.340 0.970 RESID 30 (I): CA 66.150 66.150 64.517 1.633 RESID 30 (I): CB 36.800 36.800 37.933 -1.133 RESID 30 (I): H 8.280 8.280 7.721 0.559 RESID 31 (Q): N 123.490 123.490 121.413 2.077 RESID 31 (Q): HA 3.829 3.829 4.149 -0.320 RESID 31 (Q): C 178.890 178.890 178.072 0.818 RESID 31 (Q): CA 60.000 60.000 59.255 0.745 RESID 31 (Q): CB 27.720 27.720 28.723 -1.003 RESID 31 (Q): H 8.580 8.580 8.608 -0.028 RESID 32 (D): N 119.360 119.360 117.928 1.432 RESID 32 (D): HA 4.354 4.354 4.407 -0.053 RESID 32 (D): C 177.250 177.250 177.589 -0.339 RESID 32 (D): CA 57.190 57.190 56.493 0.697 RESID 32 (D): CB 40.580 40.580 40.694 -0.113 RESID 32 (D): H 8.010 8.010 7.923 0.087 RESID 33 (K): N 115.130 115.130 118.295 -3.165 RESID 33 (K): HA 4.337 4.337 4.371 -0.034 RESID 33 (K): C 177.870 177.870 178.226 -0.356 RESID 33 (K): CA 58.050 58.050 57.700 0.350 RESID 33 (K): CB 34.170 34.170 33.546 0.624 RESID 33 (K): H 7.430 7.430 7.548 -0.118 RESID 34 (E): N 113.870 113.870 115.202 -1.332 RESID 34 (E): HA 4.625 4.625 4.491 0.134 RESID 34 (E): C 177.840 177.840 177.366 0.474 RESID 34 (E): CA 55.170 55.170 55.992 -0.822 RESID 34 (E): CB 32.660 32.660 31.790 0.870 RESID 34 (E): H 8.740 8.740 8.090 0.650 RESID 35 (G): N 108.650 108.650 108.680 -0.030 RESID 35 (G): C 173.960 173.960 174.210 -0.250 RESID 35 (G): CA 46.080 46.080 45.944 0.136 RESID 35 (G): H 8.530 8.530 8.428 0.102 RESID 36 (I): N 119.880 119.880 121.938 -2.058 RESID 36 (I): HA 4.445 4.445 4.462 -0.017 RESID 36 (I): C 173.590 173.590 174.627 -1.037 RESID 36 (I): CA 57.750 57.750 56.462 1.288 RESID 36 (I): CB 40.580 40.580 38.052 2.528 RESID 36 (I): H 6.150 6.150 7.629 -1.479 RESID 37 (P): HA 4.634 4.634 4.830 -0.196 RESID 37 (P): C 176.940 176.940 176.276 0.664 RESID 37 (P): CA 61.660 61.660 62.020 -0.360 RESID 37 (P): CB 31.850 31.850 31.355 0.495 RESID 38 (P): HA 4.117 4.117 4.154 -0.037 RESID 38 (P): C 178.320 178.320 178.277 0.043 RESID 38 (P): CA 66.260 66.260 65.844 0.416 RESID 38 (P): CB 32.890 32.890 31.863 1.028 RESID 39 (D): N 113.380 113.380 115.800 -2.420 RESID 39 (D): HA 4.430 4.430 4.411 0.019 RESID 39 (D): C 177.090 177.090 177.783 -0.693 RESID 39 (D): CA 55.640 55.640 56.724 -1.083 RESID 39 (D): CB 39.540 39.540 40.601 -1.061 RESID 39 (D): H 8.550 8.550 8.668 -0.118 RESID 40 (Q): N 116.780 116.780 117.024 -0.244 RESID 40 (Q): HA 4.464 4.464 4.208 0.256 RESID 40 (Q): C 175.380 175.380 175.924 -0.544 RESID 40 (Q): CA 55.640 55.640 56.720 -1.080 RESID 40 (Q): CB 30.140 30.140 29.579 0.561 RESID 40 (Q): H 7.820 7.820 7.809 0.011 RESID 41 (Q): N 117.720 117.720 119.094 -1.374 RESID 41 (Q): HA 4.244 4.244 4.707 -0.463 RESID 41 (Q): C 176.300 176.300 175.549 0.751 RESID 41 (Q): CA 56.470 56.470 55.172 1.298 RESID 41 (Q): CB 31.650 31.650 28.993 2.657 RESID 41 (Q): H 7.480 7.480 7.249 0.231 RESID 42 (R): N 122.680 122.680 126.063 -3.383 RESID 42 (R): HA 4.500 4.500 4.420 0.080 RESID 42 (R): C 174.050 174.050 174.796 -0.746 RESID 42 (R): CA 55.050 55.050 55.632 -0.582 RESID 42 (R): CB 31.750 31.750 31.446 0.304 RESID 42 (R): H 8.530 8.530 8.612 -0.082 RESID 43 (L): N 124.040 124.040 127.634 -3.594 RESID 43 (L): C 175.290 175.290 175.556 -0.266 RESID 43 (L): CA 52.980 52.980 53.667 -0.687 RESID 43 (L): CB 45.790 45.790 43.188 2.602 RESID 43 (L): H 8.820 8.820 8.859 -0.039 RESID 44 (I): N 121.920 121.920 124.358 -2.438 RESID 44 (I): HA 4.992 4.992 4.873 0.119 RESID 44 (I): C 176.060 176.060 174.951 1.109 RESID 44 (I): CA 58.980 58.980 58.965 0.015 RESID 44 (I): CB 41.420 41.420 38.511 2.909 RESID 44 (I): H 9.030 9.030 8.610 0.420 RESID 45 (F): N 125.390 125.390 127.869 -2.479 RESID 45 (F): HA 5.045 5.045 4.949 0.096 RESID 45 (F): C 174.470 174.470 174.278 0.192 RESID 45 (F): CA 57.020 57.020 56.631 0.389 RESID 45 (F): CB 43.760 43.760 42.506 1.254 RESID 45 (F): H 8.830 8.830 9.129 -0.299 RESID 46 (A): N 132.200 132.200 131.567 0.633 RESID 46 (A): HA 3.690 3.690 3.722 -0.032 RESID 46 (A): C 177.290 177.290 177.147 0.143 RESID 46 (A): CA 52.540 52.540 52.597 -0.057 RESID 46 (A): CB 16.570 16.570 16.765 -0.195 RESID 46 (A): H 8.810 8.810 9.157 -0.347 RESID 47 (G): N 102.340 102.340 104.073 -1.733 RESID 47 (G): C 173.810 173.810 174.265 -0.455 RESID 47 (G): CA 45.350 45.350 45.450 -0.100 RESID 47 (G): H 8.130 8.130 8.683 -0.553 RESID 48 (K): N 121.570 121.570 120.952 0.618 RESID 48 (K): HA 4.622 4.622 4.608 0.014 RESID 48 (K): C 174.700 174.700 175.492 -0.792 RESID 48 (K): CA 54.550 54.550 54.873 -0.323 RESID 48 (K): CB 34.530 34.530 34.643 -0.113 RESID 48 (K): H 7.980 7.980 7.749 0.231 RESID 49 (Q): N 122.410 122.410 122.840 -0.430 RESID 49 (Q): HA 4.560 4.560 4.690 -0.130 RESID 49 (Q): C 175.670 175.670 176.009 -0.339 RESID 49 (Q): CA 55.740 55.740 55.861 -0.121 RESID 49 (Q): CB 29.000 29.000 29.312 -0.312 RESID 49 (Q): H 8.600 8.600 8.605 -0.005 RESID 50 (L): N 125.520 125.520 127.679 -2.159 RESID 50 (L): HA 4.090 4.090 4.125 -0.035 RESID 50 (L): C 176.660 176.660 175.719 0.941 RESID 50 (L): CA 54.240 54.240 54.242 -0.002 RESID 50 (L): CB 41.570 41.570 41.808 -0.238 RESID 50 (L): H 8.530 8.530 8.854 -0.324 RESID 51 (E): N 122.940 122.940 124.072 -1.132 RESID 51 (E): HA 4.488 4.488 4.597 -0.109 RESID 51 (E): C 175.870 175.870 176.863 -0.993 RESID 51 (E): CA 55.960 55.960 54.483 1.477 RESID 51 (E): CB 31.570 31.570 32.907 -1.337 RESID 51 (E): H 8.400 8.400 8.417 -0.017 RESID 52 (D): N 120.030 120.030 125.181 -5.151 RESID 52 (D): HA 4.359 4.359 4.426 -0.067 RESID 52 (D): C 177.330 177.330 178.056 -0.726 RESID 52 (D): CA 56.960 56.960 58.209 -1.249 RESID 52 (D): CB 40.850 40.850 40.856 -0.006 RESID 52 (D): H 8.160 8.160 8.953 -0.793 RESID 53 (G): N 106.660 106.660 107.004 -0.344 RESID 53 (G): C 174.870 174.870 174.772 0.098 RESID 53 (G): CA 45.170 45.170 45.593 -0.423 RESID 53 (G): H 9.390 9.390 8.360 1.030 RESID 54 (R): N 119.050 119.050 121.016 -1.966 RESID 54 (R): HA 4.695 4.695 4.097 0.598 RESID 54 (R): C 175.350 175.350 175.977 -0.627 RESID 54 (R): CA 54.390 54.390 57.019 -2.628 RESID 54 (R): CB 32.650 32.650 30.642 2.008 RESID 54 (R): H 7.460 7.460 8.243 -0.783 RESID 55 (T): N 108.400 108.400 110.328 -1.928 RESID 55 (T): HA 5.240 5.240 5.151 0.089 RESID 55 (T): C 176.560 176.560 176.186 0.374 RESID 55 (T): CA 59.690 59.690 59.734 -0.044 RESID 55 (T): CB 72.260 72.260 71.389 0.871 RESID 55 (T): H 8.730 8.730 8.829 -0.099 RESID 56 (L): N 117.920 117.920 120.776 -2.856 RESID 56 (L): HA 4.060 4.060 4.094 -0.034 RESID 56 (L): C 180.810 180.810 178.788 2.022 RESID 56 (L): CA 58.710 58.710 58.379 0.331 RESID 56 (L): CB 40.370 40.370 41.400 -1.030 RESID 56 (L): H 8.140 8.140 8.631 -0.491 RESID 57 (S): N 113.330 113.330 115.588 -2.258 RESID 57 (S): HA 4.370 4.370 4.222 0.148 RESID 57 (S): C 178.310 178.310 176.706 1.604 RESID 57 (S): CA 61.080 61.080 62.225 -1.145 RESID 57 (S): CB 62.530 62.530 62.630 -0.101 RESID 57 (S): H 8.470 8.470 8.605 -0.135 RESID 58 (D): N 124.190 124.190 120.694 3.496 RESID 58 (D): HA 4.296 4.296 4.312 -0.016 RESID 58 (D): C 177.400 177.400 176.622 0.778 RESID 58 (D): CA 57.180 57.180 56.416 0.764 RESID 58 (D): CB 40.100 40.100 40.254 -0.154 RESID 58 (D): H 7.930 7.930 7.704 0.226 RESID 59 (Y): N 115.510 115.510 115.586 -0.076 RESID 59 (Y): HA 4.670 4.670 4.547 0.123 RESID 59 (Y): C 174.700 174.700 175.483 -0.783 RESID 59 (Y): CA 58.250 58.250 57.893 0.357 RESID 59 (Y): CB 40.070 40.070 38.825 1.245 RESID 59 (Y): H 7.250 7.250 7.258 -0.008 RESID 60 (N): N 115.900 115.900 117.332 -1.432 RESID 60 (N): HA 4.355 4.355 4.363 -0.008 RESID 60 (N): C 174.340 174.340 174.526 -0.186 RESID 60 (N): CA 54.120 54.120 54.100 0.020 RESID 60 (N): CB 37.410 37.410 37.591 -0.181 RESID 60 (N): H 8.150 8.150 8.190 -0.040 RESID 61 (I): N 118.600 118.600 119.073 -0.473 RESID 61 (I): HA 3.393 3.393 3.741 -0.348 RESID 61 (I): C 174.610 174.610 175.084 -0.474 RESID 61 (I): CA 62.420 62.420 62.041 0.379 RESID 61 (I): CB 36.740 36.740 37.709 -0.968 RESID 61 (I): H 7.250 7.250 8.023 -0.773 RESID 62 (Q): N 124.740 124.740 126.891 -2.151 RESID 62 (Q): HA 4.506 4.506 4.767 -0.261 RESID 62 (Q): C 175.970 175.970 174.740 1.230 RESID 62 (Q): CA 53.660 53.660 53.542 0.118 RESID 62 (Q): CB 31.650 31.650 30.839 0.811 RESID 62 (Q): H 7.610 7.610 8.111 -0.501 RESID 63 (K): N 120.300 120.300 119.559 0.741 RESID 63 (K): HA 4.001 4.001 4.176 -0.175 RESID 63 (K): C 175.810 175.810 176.698 -0.888 RESID 63 (K): CA 57.790 57.790 57.973 -0.183 RESID 63 (K): CB 32.650 32.650 32.617 0.033 RESID 63 (K): H 8.490 8.490 8.398 0.092 RESID 64 (E): N 113.950 113.950 118.879 -4.929 RESID 64 (E): HA 3.465 3.465 3.957 -0.491 RESID 64 (E): C 175.250 175.250 176.257 -1.007 RESID 64 (E): CA 57.890 57.890 57.776 0.114 RESID 64 (E): CB 25.900 25.900 28.639 -2.739 RESID 64 (E): H 9.280 9.280 9.259 0.021 RESID 65 (S): N 114.730 114.730 116.185 -1.455 RESID 65 (S): HA 4.640 4.640 4.406 0.234 RESID 65 (S): C 172.160 172.160 173.991 -1.831 RESID 65 (S): CA 60.890 60.890 60.590 0.300 RESID 65 (S): CB 64.910 64.910 64.066 0.844 RESID 65 (S): H 7.670 7.670 7.214 0.456 RESID 66 (T): N 117.110 117.110 119.964 -2.854 RESID 66 (T): HA 5.270 5.270 5.110 0.160 RESID 66 (T): C 173.950 173.950 174.269 -0.319 RESID 66 (T): CA 62.340 62.340 61.830 0.510 RESID 66 (T): CB 70.080 70.080 70.302 -0.221 RESID 66 (T): H 8.730 8.730 8.448 0.282 RESID 67 (L): N 127.110 127.110 127.888 -0.778 RESID 67 (L): HA 5.060 5.060 4.893 0.167 RESID 67 (L): C 175.770 175.770 176.073 -0.303 RESID 67 (L): CA 53.900 53.900 53.784 0.116 RESID 67 (L): CB 44.260 44.260 43.794 0.466 RESID 67 (L): H 9.410 9.410 9.099 0.311 RESID 68 (H): N 118.380 118.380 119.591 -1.211 RESID 68 (H): HA 5.240 5.240 5.330 -0.090 RESID 68 (H): C 173.150 173.150 174.436 -1.286 RESID 68 (H): CA 55.000 55.000 54.807 0.193 RESID 68 (H): CB 30.530 30.530 31.640 -1.110 RESID 68 (H): H 9.230 9.230 9.055 0.175 RESID 69 (L): N 124.460 124.460 127.919 -3.459 RESID 69 (L): HA 5.190 5.190 4.840 0.350 RESID 69 (L): C 175.270 175.270 174.627 0.643 RESID 69 (L): CA 53.890 53.890 54.127 -0.237 RESID 69 (L): CB 44.380 44.380 43.366 1.014 RESID 69 (L): H 8.340 8.340 9.072 -0.732 RESID 70 (V): N 126.940 126.940 126.100 0.840 RESID 70 (V): HA 4.350 4.350 4.421 -0.071 RESID 70 (V): C 174.000 174.000 174.935 -0.935 RESID 70 (V): CA 60.800 60.800 60.688 0.112 RESID 70 (V): CB 34.910 34.910 34.313 0.597 RESID 70 (V): H 9.200 9.200 9.126 0.074 RESID 71 (L): N 123.130 123.130 124.895 -1.765 RESID 71 (L): HA 5.060 5.060 5.140 -0.080 RESID 71 (L): C 177.830 177.830 176.545 1.285 RESID 71 (L): CA 53.940 53.940 53.718 0.222 RESID 71 (L): CB 42.850 42.850 43.130 -0.280 RESID 71 (L): H 8.120 8.120 8.589 -0.469 RESID 72 (R): N 123.490 123.490 123.866 -0.376 RESID 72 (R): HA 4.301 4.301 4.592 -0.291 RESID 72 (R): C 175.350 175.350 175.093 0.257 RESID 72 (R): CA 55.610 55.610 55.590 0.020 RESID 72 (R): CB 31.350 31.350 32.354 -1.004 RESID 72 (R): H 8.580 8.580 8.751 -0.171 N HA C CA CB H RESID 3 (I): -4.144 -0.485 -0.929 1.023 0.763 -0.033 RESID 4 (F): -1.463 0.228 -0.090 -0.480 -0.355 0.429 RESID 5 (V): -1.019 0.294 0.277 -0.870 0.589 0.302 RESID 6 (K): -1.287 0.207 1.032 0.617 -0.422 -0.193 RESID 7 (T): -2.698 0.034 1.067 0.155 -0.252 -0.041 RESID 8 (L): 0.229 -0.003 1.243 0.736 -0.326 0.518 RESID 9 (T): -4.066 0.080 -0.179 -0.291 -0.344 -0.054 RESID 10 (G): -2.554 ----- 0.319 0.351 ----- -0.047 RESID 11 (K): -1.005 -0.217 0.239 1.162 -0.237 -0.552 RESID 12 (T): -0.830 -0.001 -0.279 0.481 0.307 0.159 RESID 13 (I): -0.860 -0.058 -0.014 -0.648 0.921 0.423 RESID 14 (T): -0.678 0.033 0.034 0.504 -0.354 0.466 RESID 15 (L): -2.067 0.054 -0.583 -0.628 1.562 -0.195 RESID 16 (E): 1.071 -0.535 -0.332 -0.370 -2.259 -0.439 RESID 17 (V): -0.682 -0.339 -0.420 -0.311 0.339 -0.133 RESID 18 (E): -0.856 0.218 1.010 0.342 0.731 -0.549 RESID 19 (P): ----- -0.136 -2.509 0.138 0.012 ----- RESID 20 (S): -7.798 0.006 0.025 -1.894 0.536 -1.077 RESID 21 (D): -0.308 -0.131 0.705 0.638 -1.029 0.088 RESID 22 (T): -5.172 0.215 0.478 -2.092 1.054 -0.400 RESID 23 (I): -0.819 -0.121 1.382 0.488 -1.411 0.230 RESID 24 (E): -0.413 0.042 -0.090 0.152 -1.215 0.952 RESID 25 (N): 2.564 0.061 0.523 -0.230 -0.083 0.279 RESID 26 (V): 0.982 -0.227 0.140 1.112 -0.798 0.193 RESID 27 (K): -1.552 0.467 1.527 -0.581 1.499 0.108 RESID 28 (A): 1.883 0.055 0.870 0.456 -0.588 -0.049 RESID 29 (K): 1.062 0.151 1.547 0.484 0.881 0.231 RESID 30 (I): 1.394 -0.217 0.970 1.633 -1.133 0.559 RESID 31 (Q): 2.077 -0.320 0.818 0.745 -1.003 -0.028 RESID 32 (D): 1.432 -0.053 -0.339 0.697 -0.113 0.087 RESID 33 (K): -3.165 -0.034 -0.356 0.350 0.624 -0.118 RESID 34 (E): -1.332 0.134 0.474 -0.822 0.870 0.650 RESID 35 (G): -0.030 ----- -0.250 0.136 ----- 0.102 RESID 36 (I): -2.058 -0.017 -1.037 1.288 2.528 -1.479 RESID 37 (P): ----- -0.196 0.664 -0.360 0.495 ----- RESID 38 (P): ----- -0.037 0.043 0.416 1.028 ----- RESID 39 (D): -2.420 0.019 -0.693 -1.083 -1.061 -0.118 RESID 40 (Q): -0.244 0.256 -0.544 -1.080 0.561 0.011 RESID 41 (Q): -1.374 -0.463 0.751 1.298 2.657 0.231 RESID 42 (R): -3.383 0.080 -0.746 -0.582 0.304 -0.082 RESID 43 (L): -3.594 ----- -0.266 -0.687 2.602 -0.039 RESID 44 (I): -2.438 0.119 1.109 0.015 2.909 0.420 RESID 45 (F): -2.479 0.096 0.192 0.389 1.254 -0.299 RESID 46 (A): 0.633 -0.032 0.143 -0.057 -0.195 -0.347 RESID 47 (G): -1.733 ----- -0.455 -0.100 ----- -0.553 RESID 48 (K): 0.618 0.014 -0.792 -0.323 -0.113 0.231 RESID 49 (Q): -0.430 -0.130 -0.339 -0.121 -0.312 -0.005 RESID 50 (L): -2.159 -0.035 0.941 -0.002 -0.238 -0.324 RESID 51 (E): -1.132 -0.109 -0.993 1.477 -1.337 -0.017 RESID 52 (D): -5.151 -0.067 -0.726 -1.249 -0.006 -0.793 RESID 53 (G): -0.344 ----- 0.098 -0.423 ----- 1.030 RESID 54 (R): -1.966 0.598 -0.627 -2.628 2.008 -0.783 RESID 55 (T): -1.928 0.089 0.374 -0.044 0.871 -0.099 RESID 56 (L): -2.856 -0.034 2.022 0.331 -1.030 -0.491 RESID 57 (S): -2.258 0.148 1.604 -1.145 -0.101 -0.135 RESID 58 (D): 3.496 -0.016 0.778 0.764 -0.154 0.226 RESID 59 (Y): -0.076 0.123 -0.783 0.357 1.245 -0.008 RESID 60 (N): -1.432 -0.008 -0.186 0.020 -0.181 -0.040 RESID 61 (I): -0.473 -0.348 -0.474 0.379 -0.968 -0.773 RESID 62 (Q): -2.151 -0.261 1.230 0.118 0.811 -0.501 RESID 63 (K): 0.741 -0.175 -0.888 -0.183 0.033 0.092 RESID 64 (E): -4.929 -0.491 -1.007 0.114 -2.739 0.021 RESID 65 (S): -1.455 0.234 -1.831 0.300 0.844 0.456 RESID 66 (T): -2.854 0.160 -0.319 0.510 -0.221 0.282 RESID 67 (L): -0.778 0.167 -0.303 0.116 0.466 0.311 RESID 68 (H): -1.211 -0.090 -1.286 0.193 -1.110 0.175 RESID 69 (L): -3.459 0.350 0.643 -0.237 1.014 -0.732 RESID 70 (V): 0.840 -0.071 -0.935 0.112 0.597 0.074 RESID 71 (L): -1.765 -0.080 1.285 0.222 -0.280 -0.469 RESID 72 (R): -0.376 -0.291 0.257 0.020 -1.004 -0.171 DATA CS_STAT_INFO N RMS: 2.314 ppm Count: 68 Average Difference: 1.231 +/- 1.975 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 74 Average Difference: -0.022 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.870 ppm Count: 71 Average Difference: -0.093 +/- 0.871 ppm DATA CS_STAT_INFO CA RMS: 0.775 ppm Count: 71 Average Difference: -0.028 +/- 0.780 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 67 Average Difference: -0.139 +/- 1.099 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 68 Average Difference: 0.035 +/- 0.441 ppm ############################################################################ For conformer 161: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.975 1.245 RESID 2 (Q): HA 5.249 5.249 5.170 0.079 RESID 2 (Q): C 175.920 175.920 174.825 1.095 RESID 2 (Q): CA 55.080 55.080 54.371 0.709 RESID 2 (Q): CB 30.760 30.760 30.317 0.443 RESID 2 (Q): H 8.900 8.900 8.372 0.528 RESID 3 (I): N 115.340 115.340 119.601 -4.261 RESID 3 (I): HA 4.213 4.213 4.684 -0.471 RESID 3 (I): C 172.450 172.450 173.564 -1.114 RESID 3 (I): CA 59.570 59.570 59.038 0.532 RESID 3 (I): CB 42.210 42.210 41.744 0.466 RESID 3 (I): H 8.320 8.320 8.780 -0.460 RESID 4 (F): N 118.110 118.110 119.965 -1.855 RESID 4 (F): HA 5.630 5.630 5.416 0.214 RESID 4 (F): C 175.320 175.320 174.438 0.882 RESID 4 (F): CA 55.210 55.210 55.903 -0.693 RESID 4 (F): CB 41.480 41.480 42.295 -0.815 RESID 4 (F): H 8.610 8.610 8.392 0.218 RESID 5 (V): N 121.000 121.000 123.281 -2.281 RESID 5 (V): HA 4.725 4.725 4.781 -0.056 RESID 5 (V): C 174.870 174.870 174.508 0.362 RESID 5 (V): CA 60.620 60.620 60.245 0.375 RESID 5 (V): CB 34.230 34.230 35.485 -1.255 RESID 5 (V): H 9.300 9.300 9.271 0.029 RESID 6 (K): N 127.520 127.520 129.281 -1.761 RESID 6 (K): HA 5.367 5.367 5.195 0.172 RESID 6 (K): C 177.140 177.140 176.374 0.766 RESID 6 (K): CA 54.520 54.520 54.481 0.039 RESID 6 (K): CB 35.050 35.050 34.722 0.328 RESID 6 (K): H 8.820 8.820 8.823 -0.003 RESID 7 (T): N 115.400 115.400 115.304 0.096 RESID 7 (T): HA 4.970 4.970 4.799 0.171 RESID 7 (T): C 176.910 176.910 176.444 0.466 RESID 7 (T): CA 60.470 60.470 60.797 -0.327 RESID 7 (T): CB 70.630 70.630 70.636 -0.006 RESID 7 (T): H 8.730 8.730 8.178 0.552 RESID 8 (L): N 121.330 121.330 122.115 -0.785 RESID 8 (L): HA 4.310 4.310 4.328 -0.018 RESID 8 (L): C 178.800 178.800 177.666 1.134 RESID 8 (L): CA 57.580 57.580 58.012 -0.432 RESID 8 (L): CB 41.970 41.970 41.887 0.083 RESID 8 (L): H 9.100 9.100 8.779 0.321 RESID 9 (T): N 105.590 105.590 108.716 -3.126 RESID 9 (T): HA 4.428 4.428 4.422 0.006 RESID 9 (T): C 175.520 175.520 175.039 0.481 RESID 9 (T): CA 61.400 61.400 61.405 -0.005 RESID 9 (T): CB 69.140 69.140 69.081 0.059 RESID 9 (T): H 7.630 7.630 7.882 -0.252 RESID 10 (G): N 108.890 108.890 110.301 -1.411 RESID 10 (G): C 174.070 174.070 173.583 0.487 RESID 10 (G): CA 45.460 45.460 44.813 0.647 RESID 10 (G): H 7.810 7.810 7.641 0.169 RESID 11 (K): N 121.600 121.600 122.346 -0.746 RESID 11 (K): HA 4.361 4.361 4.347 0.014 RESID 11 (K): C 175.940 175.940 175.872 0.068 RESID 11 (K): CA 56.280 56.280 55.974 0.306 RESID 11 (K): CB 33.200 33.200 33.027 0.173 RESID 11 (K): H 7.280 7.280 7.596 -0.316 RESID 12 (T): N 120.440 120.440 122.419 -1.979 RESID 12 (T): HA 5.046 5.046 4.839 0.207 RESID 12 (T): C 174.320 174.320 174.697 -0.377 RESID 12 (T): CA 62.390 62.390 63.151 -0.761 RESID 12 (T): CB 69.910 69.910 69.525 0.385 RESID 12 (T): H 8.650 8.650 8.441 0.209 RESID 13 (I): N 127.110 127.110 126.183 0.927 RESID 13 (I): HA 4.544 4.544 4.565 -0.021 RESID 13 (I): C 175.220 175.220 175.090 0.130 RESID 13 (I): CA 59.980 59.980 59.955 0.025 RESID 13 (I): CB 40.950 40.950 42.031 -1.081 RESID 13 (I): H 9.450 9.450 8.709 0.741 RESID 14 (T): N 121.520 121.520 119.982 1.538 RESID 14 (T): HA 4.964 4.964 5.022 -0.058 RESID 14 (T): C 173.790 173.790 173.960 -0.170 RESID 14 (T): CA 61.940 61.940 61.077 0.863 RESID 14 (T): CB 69.650 69.650 69.624 0.026 RESID 14 (T): H 8.710 8.710 8.358 0.352 RESID 15 (L): N 124.800 124.800 124.331 0.469 RESID 15 (L): HA 4.780 4.780 4.692 0.088 RESID 15 (L): C 174.670 174.670 175.447 -0.777 RESID 15 (L): CA 52.830 52.830 53.721 -0.891 RESID 15 (L): CB 47.070 47.070 45.822 1.248 RESID 15 (L): H 8.710 8.710 8.703 0.007 RESID 16 (E): N 122.160 122.160 123.625 -1.465 RESID 16 (E): HA 4.917 4.917 5.171 -0.254 RESID 16 (E): C 175.860 175.860 176.215 -0.355 RESID 16 (E): CA 54.820 54.820 55.679 -0.859 RESID 16 (E): CB 29.450 29.450 29.578 -0.129 RESID 16 (E): H 8.140 8.140 8.753 -0.613 RESID 17 (V): N 117.210 117.210 119.314 -2.104 RESID 17 (V): HA 4.714 4.714 4.852 -0.138 RESID 17 (V): C 174.160 174.160 174.932 -0.772 RESID 17 (V): CA 58.430 58.430 58.904 -0.474 RESID 17 (V): CB 36.400 36.400 35.521 0.879 RESID 17 (V): H 8.900 8.900 8.685 0.215 RESID 18 (E): N 118.990 118.990 121.264 -2.274 RESID 18 (E): HA 5.079 5.079 4.820 0.259 RESID 18 (E): C 176.160 176.160 175.511 0.649 RESID 18 (E): CA 52.720 52.720 52.516 0.205 RESID 18 (E): CB 30.310 30.310 31.036 -0.726 RESID 18 (E): H 8.640 8.640 8.515 0.125 RESID 19 (P): HA 4.141 4.141 4.323 -0.182 RESID 19 (P): C 175.310 175.310 177.709 -2.399 RESID 19 (P): CA 65.470 65.470 65.660 -0.190 RESID 19 (P): CB 31.950 31.950 32.183 -0.233 RESID 20 (S): N 103.400 103.400 109.803 -6.403 RESID 20 (S): HA 4.370 4.370 4.237 0.133 RESID 20 (S): C 174.660 174.660 174.292 0.368 RESID 20 (S): CA 57.400 57.400 58.892 -1.492 RESID 20 (S): CB 63.370 63.370 62.530 0.840 RESID 20 (S): H 7.040 7.040 8.381 -1.341 RESID 21 (D): N 123.480 123.480 124.403 -0.923 RESID 21 (D): HA 4.695 4.695 4.647 0.048 RESID 21 (D): C 176.360 176.360 175.790 0.570 RESID 21 (D): CA 55.700 55.700 55.244 0.456 RESID 21 (D): CB 40.800 40.800 41.338 -0.538 RESID 21 (D): H 8.030 8.030 7.497 0.533 RESID 22 (T): N 108.800 108.800 112.546 -3.746 RESID 22 (T): HA 4.920 4.920 4.869 0.051 RESID 22 (T): C 176.750 176.750 175.980 0.770 RESID 22 (T): CA 59.690 59.690 60.390 -0.700 RESID 22 (T): CB 71.200 71.200 70.835 0.365 RESID 22 (T): H 7.900 7.900 8.322 -0.422 RESID 23 (I): N 121.190 121.190 121.899 -0.709 RESID 23 (I): HA 3.657 3.657 3.833 -0.176 RESID 23 (I): C 179.040 179.040 177.637 1.403 RESID 23 (I): CA 62.260 62.260 61.331 0.929 RESID 23 (I): CB 34.350 34.350 36.008 -1.658 RESID 23 (I): H 8.560 8.560 8.438 0.122 RESID 24 (E): N 120.830 120.830 120.829 0.001 RESID 24 (E): HA 3.917 3.917 3.842 0.075 RESID 24 (E): C 178.640 178.640 178.126 0.514 RESID 24 (E): CA 60.220 60.220 60.204 0.016 RESID 24 (E): CB 28.280 28.280 29.375 -1.095 RESID 24 (E): H 9.760 9.760 7.831 1.929 RESID 25 (N): N 120.570 120.570 117.044 3.526 RESID 25 (N): HA 4.525 4.525 4.555 -0.030 RESID 25 (N): C 178.380 178.380 177.811 0.569 RESID 25 (N): CA 56.060 56.060 55.718 0.342 RESID 25 (N): CB 38.450 38.450 38.862 -0.412 RESID 25 (N): H 7.920 7.920 7.564 0.356 RESID 26 (V): N 121.710 121.710 121.178 0.532 RESID 26 (V): HA 3.397 3.397 3.642 -0.245 RESID 26 (V): C 177.950 177.950 177.635 0.315 RESID 26 (V): CA 67.660 67.660 66.922 0.738 RESID 26 (V): CB 30.840 30.840 31.613 -0.773 RESID 26 (V): H 8.070 8.070 8.541 -0.471 RESID 27 (K): N 118.860 118.860 120.233 -1.373 RESID 27 (K): HA 4.580 4.580 4.216 0.364 RESID 27 (K): C 180.550 180.550 178.927 1.623 RESID 27 (K): CA 59.250 59.250 59.507 -0.257 RESID 27 (K): CB 33.730 33.730 32.149 1.581 RESID 27 (K): H 8.560 8.560 8.378 0.182 RESID 28 (A): N 123.440 123.440 122.714 0.726 RESID 28 (A): HA 4.160 4.160 4.032 0.128 RESID 28 (A): C 180.300 180.300 179.073 1.227 RESID 28 (A): CA 55.370 55.370 55.282 0.088 RESID 28 (A): CB 17.710 17.710 18.402 -0.692 RESID 28 (A): H 8.060 8.060 7.707 0.353 RESID 29 (K): N 119.940 119.940 119.240 0.700 RESID 29 (K): HA 4.207 4.207 4.071 0.136 RESID 29 (K): C 180.320 180.320 178.943 1.377 RESID 29 (K): CA 59.650 59.650 59.288 0.363 RESID 29 (K): CB 33.290 33.290 32.433 0.857 RESID 29 (K): H 7.850 7.850 7.965 -0.115 RESID 30 (I): N 121.080 121.080 121.078 0.002 RESID 30 (I): HA 3.507 3.507 3.589 -0.082 RESID 30 (I): C 178.310 178.310 177.411 0.899 RESID 30 (I): CA 66.150 66.150 65.568 0.582 RESID 30 (I): CB 36.800 36.800 37.734 -0.934 RESID 30 (I): H 8.280 8.280 8.338 -0.058 RESID 31 (Q): N 123.490 123.490 119.907 3.583 RESID 31 (Q): HA 3.829 3.829 3.856 -0.027 RESID 31 (Q): C 178.890 178.890 178.200 0.690 RESID 31 (Q): CA 60.000 60.000 59.423 0.577 RESID 31 (Q): CB 27.720 27.720 28.468 -0.748 RESID 31 (Q): H 8.580 8.580 8.059 0.521 RESID 32 (D): N 119.360 119.360 118.696 0.664 RESID 32 (D): HA 4.354 4.354 4.414 -0.060 RESID 32 (D): C 177.250 177.250 178.306 -1.056 RESID 32 (D): CA 57.190 57.190 56.651 0.539 RESID 32 (D): CB 40.580 40.580 40.971 -0.391 RESID 32 (D): H 8.010 8.010 7.937 0.073 RESID 33 (K): N 115.130 115.130 118.953 -3.823 RESID 33 (K): HA 4.337 4.337 4.184 0.153 RESID 33 (K): C 177.870 177.870 178.212 -0.342 RESID 33 (K): CA 58.050 58.050 58.096 -0.046 RESID 33 (K): CB 34.170 34.170 33.018 1.152 RESID 33 (K): H 7.430 7.430 7.800 -0.370 RESID 34 (E): N 113.870 113.870 115.737 -1.867 RESID 34 (E): HA 4.625 4.625 4.476 0.149 RESID 34 (E): C 177.840 177.840 176.756 1.084 RESID 34 (E): CA 55.170 55.170 55.331 -0.161 RESID 34 (E): CB 32.660 32.660 30.965 1.695 RESID 34 (E): H 8.740 8.740 8.187 0.553 RESID 35 (G): N 108.650 108.650 108.110 0.540 RESID 35 (G): C 173.960 173.960 174.878 -0.918 RESID 35 (G): CA 46.080 46.080 45.427 0.653 RESID 35 (G): H 8.530 8.530 7.722 0.808 RESID 36 (I): N 119.880 119.880 122.582 -2.702 RESID 36 (I): HA 4.445 4.445 4.358 0.087 RESID 36 (I): C 173.590 173.590 174.036 -0.446 RESID 36 (I): CA 57.750 57.750 58.073 -0.323 RESID 36 (I): CB 40.580 40.580 38.414 2.166 RESID 36 (I): H 6.150 6.150 7.671 -1.521 RESID 37 (P): HA 4.634 4.634 4.839 -0.205 RESID 37 (P): C 176.940 176.940 176.187 0.753 RESID 37 (P): CA 61.660 61.660 61.645 0.015 RESID 37 (P): CB 31.850 31.850 31.411 0.439 RESID 38 (P): HA 4.117 4.117 4.112 0.005 RESID 38 (P): C 178.320 178.320 178.663 -0.343 RESID 38 (P): CA 66.260 66.260 65.907 0.353 RESID 38 (P): CB 32.890 32.890 31.733 1.157 RESID 39 (D): N 113.380 113.380 116.322 -2.942 RESID 39 (D): HA 4.430 4.430 4.349 0.081 RESID 39 (D): C 177.090 177.090 177.056 0.034 RESID 39 (D): CA 55.640 55.640 56.602 -0.963 RESID 39 (D): CB 39.540 39.540 40.338 -0.798 RESID 39 (D): H 8.550 8.550 8.795 -0.245 RESID 40 (Q): N 116.780 116.780 116.466 0.314 RESID 40 (Q): HA 4.464 4.464 4.533 -0.069 RESID 40 (Q): C 175.380 175.380 175.589 -0.209 RESID 40 (Q): CA 55.640 55.640 55.057 0.583 RESID 40 (Q): CB 30.140 30.140 29.335 0.805 RESID 40 (Q): H 7.820 7.820 8.242 -0.422 RESID 41 (Q): N 117.720 117.720 119.363 -1.643 RESID 41 (Q): HA 4.244 4.244 4.733 -0.489 RESID 41 (Q): C 176.300 176.300 175.081 1.219 RESID 41 (Q): CA 56.470 56.470 55.948 0.522 RESID 41 (Q): CB 31.650 31.650 30.525 1.125 RESID 41 (Q): H 7.480 7.480 7.470 0.010 RESID 42 (R): N 122.680 122.680 120.503 2.177 RESID 42 (R): HA 4.500 4.500 4.754 -0.254 RESID 42 (R): C 174.050 174.050 174.005 0.045 RESID 42 (R): CA 55.050 55.050 54.559 0.490 RESID 42 (R): CB 31.750 31.750 33.291 -1.541 RESID 42 (R): H 8.530 8.530 8.811 -0.281 RESID 43 (L): N 124.040 124.040 124.041 -0.001 RESID 43 (L): C 175.290 175.290 176.191 -0.901 RESID 43 (L): CA 52.980 52.980 53.465 -0.485 RESID 43 (L): CB 45.790 45.790 43.947 1.843 RESID 43 (L): H 8.820 8.820 8.780 0.040 RESID 44 (I): N 121.920 121.920 121.582 0.338 RESID 44 (I): HA 4.992 4.992 4.815 0.177 RESID 44 (I): C 176.060 176.060 174.271 1.789 RESID 44 (I): CA 58.980 58.980 60.541 -1.561 RESID 44 (I): CB 41.420 41.420 41.203 0.217 RESID 44 (I): H 9.030 9.030 9.161 -0.131 RESID 45 (F): N 125.390 125.390 126.720 -1.330 RESID 45 (F): HA 5.045 5.045 5.010 0.035 RESID 45 (F): C 174.470 174.470 174.544 -0.074 RESID 45 (F): CA 57.020 57.020 57.223 -0.203 RESID 45 (F): CB 43.760 43.760 42.640 1.120 RESID 45 (F): H 8.830 8.830 8.890 -0.060 RESID 46 (A): N 132.200 132.200 130.508 1.692 RESID 46 (A): HA 3.690 3.690 3.651 0.039 RESID 46 (A): C 177.290 177.290 177.819 -0.529 RESID 46 (A): CA 52.540 52.540 52.824 -0.284 RESID 46 (A): CB 16.570 16.570 16.623 -0.053 RESID 46 (A): H 8.810 8.810 8.827 -0.017 RESID 47 (G): N 102.340 102.340 104.273 -1.933 RESID 47 (G): C 173.810 173.810 174.203 -0.393 RESID 47 (G): CA 45.350 45.350 44.919 0.431 RESID 47 (G): H 8.130 8.130 8.411 -0.281 RESID 48 (K): N 121.570 121.570 120.337 1.233 RESID 48 (K): HA 4.622 4.622 4.509 0.113 RESID 48 (K): C 174.700 174.700 175.322 -0.622 RESID 48 (K): CA 54.550 54.550 54.708 -0.158 RESID 48 (K): CB 34.530 34.530 34.668 -0.138 RESID 48 (K): H 7.980 7.980 7.901 0.079 RESID 49 (Q): N 122.410 122.410 125.883 -3.473 RESID 49 (Q): HA 4.560 4.560 4.634 -0.074 RESID 49 (Q): C 175.670 175.670 175.562 0.108 RESID 49 (Q): CA 55.740 55.740 56.448 -0.708 RESID 49 (Q): CB 29.000 29.000 29.769 -0.769 RESID 49 (Q): H 8.600 8.600 8.610 -0.010 RESID 50 (L): N 125.520 125.520 124.917 0.603 RESID 50 (L): HA 4.090 4.090 4.164 -0.074 RESID 50 (L): C 176.660 176.660 175.540 1.120 RESID 50 (L): CA 54.240 54.240 53.867 0.373 RESID 50 (L): CB 41.570 41.570 42.300 -0.730 RESID 50 (L): H 8.530 8.530 8.078 0.452 RESID 51 (E): N 122.940 122.940 123.548 -0.608 RESID 51 (E): HA 4.488 4.488 4.594 -0.106 RESID 51 (E): C 175.870 175.870 176.480 -0.610 RESID 51 (E): CA 55.960 55.960 54.624 1.336 RESID 51 (E): CB 31.570 31.570 33.120 -1.550 RESID 51 (E): H 8.400 8.400 8.567 -0.167 RESID 52 (D): N 120.030 120.030 125.519 -5.489 RESID 52 (D): HA 4.359 4.359 4.524 -0.165 RESID 52 (D): C 177.330 177.330 177.814 -0.484 RESID 52 (D): CA 56.960 56.960 56.900 0.060 RESID 52 (D): CB 40.850 40.850 40.662 0.188 RESID 52 (D): H 8.160 8.160 8.824 -0.664 RESID 53 (G): N 106.660 106.660 107.026 -0.366 RESID 53 (G): C 174.870 174.870 174.543 0.327 RESID 53 (G): CA 45.170 45.170 45.022 0.148 RESID 53 (G): H 9.390 9.390 8.461 0.929 RESID 54 (R): N 119.050 119.050 121.269 -2.219 RESID 54 (R): HA 4.695 4.695 4.645 0.050 RESID 54 (R): C 175.350 175.350 175.412 -0.062 RESID 54 (R): CA 54.390 54.390 55.327 -0.937 RESID 54 (R): CB 32.650 32.650 32.480 0.170 RESID 54 (R): H 7.460 7.460 7.565 -0.105 RESID 55 (T): N 108.400 108.400 110.879 -2.479 RESID 55 (T): HA 5.240 5.240 5.097 0.143 RESID 55 (T): C 176.560 176.560 175.986 0.574 RESID 55 (T): CA 59.690 59.690 59.683 0.007 RESID 55 (T): CB 72.260 72.260 71.412 0.849 RESID 55 (T): H 8.730 8.730 9.005 -0.275 RESID 56 (L): N 117.920 117.920 120.134 -2.214 RESID 56 (L): HA 4.060 4.060 4.040 0.020 RESID 56 (L): C 180.810 180.810 178.697 2.113 RESID 56 (L): CA 58.710 58.710 58.154 0.556 RESID 56 (L): CB 40.370 40.370 41.500 -1.130 RESID 56 (L): H 8.140 8.140 8.420 -0.280 RESID 57 (S): N 113.330 113.330 113.855 -0.525 RESID 57 (S): HA 4.370 4.370 4.338 0.032 RESID 57 (S): C 178.310 178.310 176.984 1.326 RESID 57 (S): CA 61.080 61.080 60.980 0.100 RESID 57 (S): CB 62.530 62.530 62.303 0.227 RESID 57 (S): H 8.470 8.470 8.249 0.221 RESID 58 (D): N 124.190 124.190 123.310 0.880 RESID 58 (D): HA 4.296 4.296 4.366 -0.070 RESID 58 (D): C 177.400 177.400 176.862 0.538 RESID 58 (D): CA 57.180 57.180 56.534 0.646 RESID 58 (D): CB 40.100 40.100 40.202 -0.102 RESID 58 (D): H 7.930 7.930 7.790 0.140 RESID 59 (Y): N 115.510 115.510 115.988 -0.478 RESID 59 (Y): HA 4.670 4.670 4.580 0.090 RESID 59 (Y): C 174.700 174.700 175.409 -0.709 RESID 59 (Y): CA 58.250 58.250 57.437 0.813 RESID 59 (Y): CB 40.070 40.070 38.645 1.425 RESID 59 (Y): H 7.250 7.250 7.281 -0.031 RESID 60 (N): N 115.900 115.900 117.414 -1.514 RESID 60 (N): HA 4.355 4.355 4.450 -0.095 RESID 60 (N): C 174.340 174.340 174.529 -0.189 RESID 60 (N): CA 54.120 54.120 53.851 0.269 RESID 60 (N): CB 37.410 37.410 37.612 -0.202 RESID 60 (N): H 8.150 8.150 7.749 0.401 RESID 61 (I): N 118.600 118.600 120.503 -1.903 RESID 61 (I): HA 3.393 3.393 3.797 -0.404 RESID 61 (I): C 174.610 174.610 175.359 -0.749 RESID 61 (I): CA 62.420 62.420 61.760 0.660 RESID 61 (I): CB 36.740 36.740 37.258 -0.517 RESID 61 (I): H 7.250 7.250 8.277 -1.027 RESID 62 (Q): N 124.740 124.740 126.375 -1.635 RESID 62 (Q): HA 4.506 4.506 4.744 -0.238 RESID 62 (Q): C 175.970 175.970 175.891 0.079 RESID 62 (Q): CA 53.660 53.660 53.575 0.085 RESID 62 (Q): CB 31.650 31.650 32.836 -1.186 RESID 62 (Q): H 7.610 7.610 8.065 -0.455 RESID 63 (K): N 120.300 120.300 121.242 -0.942 RESID 63 (K): HA 4.001 4.001 4.136 -0.135 RESID 63 (K): C 175.810 175.810 176.805 -0.995 RESID 63 (K): CA 57.790 57.790 57.613 0.177 RESID 63 (K): CB 32.650 32.650 31.944 0.706 RESID 63 (K): H 8.490 8.490 8.735 -0.245 RESID 64 (E): N 113.950 113.950 120.480 -6.530 RESID 64 (E): HA 3.465 3.465 3.724 -0.259 RESID 64 (E): C 175.250 175.250 176.099 -0.849 RESID 64 (E): CA 57.890 57.890 57.810 0.079 RESID 64 (E): CB 25.900 25.900 29.031 -3.131 RESID 64 (E): H 9.280 9.280 9.091 0.189 RESID 65 (S): N 114.730 114.730 115.043 -0.313 RESID 65 (S): HA 4.640 4.640 4.473 0.167 RESID 65 (S): C 172.160 172.160 173.756 -1.596 RESID 65 (S): CA 60.890 60.890 60.868 0.022 RESID 65 (S): CB 64.910 64.910 63.975 0.935 RESID 65 (S): H 7.670 7.670 8.016 -0.346 RESID 66 (T): N 117.110 117.110 118.634 -1.524 RESID 66 (T): HA 5.270 5.270 5.082 0.188 RESID 66 (T): C 173.950 173.950 174.042 -0.092 RESID 66 (T): CA 62.340 62.340 62.122 0.218 RESID 66 (T): CB 70.080 70.080 69.570 0.510 RESID 66 (T): H 8.730 8.730 8.383 0.347 RESID 67 (L): N 127.110 127.110 126.788 0.322 RESID 67 (L): HA 5.060 5.060 4.876 0.184 RESID 67 (L): C 175.770 175.770 175.558 0.212 RESID 67 (L): CA 53.900 53.900 54.350 -0.450 RESID 67 (L): CB 44.260 44.260 44.144 0.116 RESID 67 (L): H 9.410 9.410 9.123 0.287 RESID 68 (H): N 118.380 118.380 119.286 -0.906 RESID 68 (H): HA 5.240 5.240 5.267 -0.027 RESID 68 (H): C 173.150 173.150 173.187 -0.037 RESID 68 (H): CA 55.000 55.000 55.003 -0.003 RESID 68 (H): CB 30.530 30.530 33.724 -3.194 RESID 68 (H): H 9.230 9.230 8.885 0.345 RESID 69 (L): N 124.460 124.460 128.537 -4.077 RESID 69 (L): HA 5.190 5.190 5.183 0.007 RESID 69 (L): C 175.270 175.270 174.334 0.936 RESID 69 (L): CA 53.890 53.890 53.342 0.548 RESID 69 (L): CB 44.380 44.380 44.933 -0.553 RESID 69 (L): H 8.340 8.340 8.387 -0.047 RESID 70 (V): N 126.940 126.940 125.087 1.853 RESID 70 (V): HA 4.350 4.350 4.438 -0.088 RESID 70 (V): C 174.000 174.000 174.137 -0.137 RESID 70 (V): CA 60.800 60.800 60.415 0.385 RESID 70 (V): CB 34.910 34.910 36.282 -1.373 RESID 70 (V): H 9.200 9.200 8.857 0.343 RESID 71 (L): N 123.130 123.130 124.750 -1.620 RESID 71 (L): HA 5.060 5.060 4.914 0.146 RESID 71 (L): C 177.830 177.830 176.256 1.574 RESID 71 (L): CA 53.940 53.940 54.622 -0.682 RESID 71 (L): CB 42.850 42.850 42.916 -0.066 RESID 71 (L): H 8.120 8.120 8.455 -0.335 RESID 72 (R): N 123.490 123.490 126.691 -3.201 RESID 72 (R): HA 4.301 4.301 4.681 -0.380 RESID 72 (R): C 175.350 175.350 174.987 0.363 RESID 72 (R): CA 55.610 55.610 54.948 0.662 RESID 72 (R): CB 31.350 31.350 31.210 0.140 RESID 72 (R): H 8.580 8.580 8.758 -0.178 N HA C CA CB H RESID 3 (I): -4.261 -0.471 -1.114 0.532 0.466 -0.460 RESID 4 (F): -1.855 0.214 0.882 -0.693 -0.815 0.218 RESID 5 (V): -2.281 -0.056 0.362 0.375 -1.255 0.029 RESID 6 (K): -1.761 0.172 0.766 0.039 0.328 -0.003 RESID 7 (T): 0.096 0.171 0.466 -0.327 -0.006 0.552 RESID 8 (L): -0.785 -0.018 1.134 -0.432 0.083 0.321 RESID 9 (T): -3.126 0.006 0.481 -0.005 0.059 -0.252 RESID 10 (G): -1.411 ----- 0.487 0.647 ----- 0.169 RESID 11 (K): -0.746 0.014 0.068 0.306 0.173 -0.316 RESID 12 (T): -1.979 0.207 -0.377 -0.761 0.385 0.209 RESID 13 (I): 0.927 -0.021 0.130 0.025 -1.081 0.741 RESID 14 (T): 1.538 -0.058 -0.170 0.863 0.026 0.352 RESID 15 (L): 0.469 0.088 -0.777 -0.891 1.248 0.007 RESID 16 (E): -1.465 -0.254 -0.355 -0.859 -0.129 -0.613 RESID 17 (V): -2.104 -0.138 -0.772 -0.474 0.879 0.215 RESID 18 (E): -2.274 0.259 0.649 0.205 -0.726 0.125 RESID 19 (P): ----- -0.182 -2.399 -0.190 -0.233 ----- RESID 20 (S): -6.403 0.133 0.368 -1.492 0.840 -1.341 RESID 21 (D): -0.923 0.048 0.570 0.456 -0.538 0.533 RESID 22 (T): -3.746 0.051 0.770 -0.700 0.365 -0.422 RESID 23 (I): -0.709 -0.176 1.403 0.929 -1.658 0.122 RESID 24 (E): 0.001 0.075 0.514 0.016 -1.095 1.929 RESID 25 (N): 3.526 -0.030 0.569 0.342 -0.412 0.356 RESID 26 (V): 0.532 -0.245 0.315 0.738 -0.773 -0.471 RESID 27 (K): -1.373 0.364 1.623 -0.257 1.581 0.182 RESID 28 (A): 0.726 0.128 1.227 0.088 -0.692 0.353 RESID 29 (K): 0.700 0.136 1.377 0.363 0.857 -0.115 RESID 30 (I): 0.002 -0.082 0.899 0.582 -0.934 -0.058 RESID 31 (Q): 3.583 -0.027 0.690 0.577 -0.748 0.521 RESID 32 (D): 0.664 -0.060 -1.056 0.539 -0.391 0.073 RESID 33 (K): -3.823 0.153 -0.342 -0.046 1.152 -0.370 RESID 34 (E): -1.867 0.149 1.084 -0.161 1.695 0.553 RESID 35 (G): 0.540 ----- -0.918 0.653 ----- 0.808 RESID 36 (I): -2.702 0.087 -0.446 -0.323 2.166 -1.521 RESID 37 (P): ----- -0.205 0.753 0.015 0.439 ----- RESID 38 (P): ----- 0.005 -0.343 0.353 1.157 ----- RESID 39 (D): -2.942 0.081 0.034 -0.963 -0.798 -0.245 RESID 40 (Q): 0.314 -0.069 -0.209 0.583 0.805 -0.422 RESID 41 (Q): -1.643 -0.489 1.219 0.522 1.125 0.010 RESID 42 (R): 2.177 -0.254 0.045 0.490 -1.541 -0.281 RESID 43 (L): -0.001 ----- -0.901 -0.485 1.843 0.040 RESID 44 (I): 0.338 0.177 1.789 -1.561 0.217 -0.131 RESID 45 (F): -1.330 0.035 -0.074 -0.203 1.120 -0.060 RESID 46 (A): 1.692 0.039 -0.529 -0.284 -0.053 -0.017 RESID 47 (G): -1.933 ----- -0.393 0.431 ----- -0.281 RESID 48 (K): 1.233 0.113 -0.622 -0.158 -0.138 0.079 RESID 49 (Q): -3.473 -0.074 0.108 -0.708 -0.769 -0.010 RESID 50 (L): 0.603 -0.074 1.120 0.373 -0.730 0.452 RESID 51 (E): -0.608 -0.106 -0.610 1.336 -1.550 -0.167 RESID 52 (D): -5.489 -0.165 -0.484 0.060 0.188 -0.664 RESID 53 (G): -0.366 ----- 0.327 0.148 ----- 0.929 RESID 54 (R): -2.219 0.050 -0.062 -0.937 0.170 -0.105 RESID 55 (T): -2.479 0.143 0.574 0.007 0.849 -0.275 RESID 56 (L): -2.214 0.020 2.113 0.556 -1.130 -0.280 RESID 57 (S): -0.525 0.032 1.326 0.100 0.227 0.221 RESID 58 (D): 0.880 -0.070 0.538 0.646 -0.102 0.140 RESID 59 (Y): -0.478 0.090 -0.709 0.813 1.425 -0.031 RESID 60 (N): -1.514 -0.095 -0.189 0.269 -0.202 0.401 RESID 61 (I): -1.903 -0.404 -0.749 0.660 -0.517 -1.027 RESID 62 (Q): -1.635 -0.238 0.079 0.085 -1.186 -0.455 RESID 63 (K): -0.942 -0.135 -0.995 0.177 0.706 -0.245 RESID 64 (E): -6.530 -0.259 -0.849 0.079 -3.131 0.189 RESID 65 (S): -0.313 0.167 -1.596 0.022 0.935 -0.346 RESID 66 (T): -1.524 0.188 -0.092 0.218 0.510 0.347 RESID 67 (L): 0.322 0.184 0.212 -0.450 0.116 0.287 RESID 68 (H): -0.906 -0.027 -0.037 -0.003 -3.194 0.345 RESID 69 (L): -4.077 0.007 0.936 0.548 -0.553 -0.047 RESID 70 (V): 1.853 -0.088 -0.137 0.385 -1.373 0.343 RESID 71 (L): -1.620 0.146 1.574 -0.682 -0.066 -0.335 RESID 72 (R): -3.201 -0.380 0.363 0.662 0.140 -0.178 DATA CS_STAT_INFO N RMS: 2.267 ppm Count: 68 Average Difference: 1.051 +/- 2.023 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 74 Average Difference: -0.016 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.863 ppm Count: 71 Average Difference: -0.179 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 0.573 ppm Count: 71 Average Difference: -0.063 +/- 0.574 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 67 Average Difference: 0.057 +/- 1.039 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 68 Average Difference: -0.017 +/- 0.502 ppm ############################################################################ For conformer 162: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.752 3.468 RESID 2 (Q): HA 5.249 5.249 5.243 0.006 RESID 2 (Q): C 175.920 175.920 175.891 0.029 RESID 2 (Q): CA 55.080 55.080 55.051 0.029 RESID 2 (Q): CB 30.760 30.760 29.245 1.515 RESID 2 (Q): H 8.900 8.900 8.257 0.643 RESID 3 (I): N 115.340 115.340 117.440 -2.100 RESID 3 (I): HA 4.213 4.213 4.398 -0.185 RESID 3 (I): C 172.450 172.450 173.473 -1.023 RESID 3 (I): CA 59.570 59.570 59.022 0.548 RESID 3 (I): CB 42.210 42.210 41.762 0.448 RESID 3 (I): H 8.320 8.320 8.638 -0.318 RESID 4 (F): N 118.110 118.110 120.282 -2.172 RESID 4 (F): HA 5.630 5.630 5.644 -0.014 RESID 4 (F): C 175.320 175.320 175.063 0.257 RESID 4 (F): CA 55.210 55.210 55.339 -0.129 RESID 4 (F): CB 41.480 41.480 41.788 -0.308 RESID 4 (F): H 8.610 8.610 8.443 0.167 RESID 5 (V): N 121.000 121.000 123.871 -2.871 RESID 5 (V): HA 4.725 4.725 4.709 0.016 RESID 5 (V): C 174.870 174.870 175.369 -0.499 RESID 5 (V): CA 60.620 60.620 61.108 -0.487 RESID 5 (V): CB 34.230 34.230 34.309 -0.079 RESID 5 (V): H 9.300 9.300 9.194 0.106 RESID 6 (K): N 127.520 127.520 128.319 -0.799 RESID 6 (K): HA 5.367 5.367 5.155 0.212 RESID 6 (K): C 177.140 177.140 176.699 0.441 RESID 6 (K): CA 54.520 54.520 54.964 -0.444 RESID 6 (K): CB 35.050 35.050 33.624 1.426 RESID 6 (K): H 8.820 8.820 9.222 -0.402 RESID 7 (T): N 115.400 115.400 115.538 -0.138 RESID 7 (T): HA 4.970 4.970 4.672 0.298 RESID 7 (T): C 176.910 176.910 175.990 0.920 RESID 7 (T): CA 60.470 60.470 60.157 0.313 RESID 7 (T): CB 70.630 70.630 70.737 -0.107 RESID 7 (T): H 8.730 8.730 8.636 0.094 RESID 8 (L): N 121.330 121.330 121.426 -0.096 RESID 8 (L): HA 4.310 4.310 3.936 0.374 RESID 8 (L): C 178.800 178.800 178.105 0.695 RESID 8 (L): CA 57.580 57.580 57.438 0.143 RESID 8 (L): CB 41.970 41.970 41.117 0.853 RESID 8 (L): H 9.100 9.100 8.838 0.262 RESID 9 (T): N 105.590 105.590 107.374 -1.784 RESID 9 (T): HA 4.428 4.428 4.264 0.164 RESID 9 (T): C 175.520 175.520 175.891 -0.371 RESID 9 (T): CA 61.400 61.400 62.119 -0.719 RESID 9 (T): CB 69.140 69.140 68.441 0.700 RESID 9 (T): H 7.630 7.630 7.961 -0.331 RESID 10 (G): N 108.890 108.890 110.560 -1.670 RESID 10 (G): C 174.070 174.070 173.885 0.185 RESID 10 (G): CA 45.460 45.460 45.862 -0.402 RESID 10 (G): H 7.810 7.810 8.379 -0.569 RESID 11 (K): N 121.600 121.600 119.955 1.645 RESID 11 (K): HA 4.361 4.361 4.606 -0.245 RESID 11 (K): C 175.940 175.940 175.530 0.410 RESID 11 (K): CA 56.280 56.280 53.655 2.625 RESID 11 (K): CB 33.200 33.200 33.119 0.081 RESID 11 (K): H 7.280 7.280 7.530 -0.250 RESID 12 (T): N 120.440 120.440 116.252 4.188 RESID 12 (T): HA 5.046 5.046 5.098 -0.052 RESID 12 (T): C 174.320 174.320 174.826 -0.506 RESID 12 (T): CA 62.390 62.390 61.820 0.570 RESID 12 (T): CB 69.910 69.910 69.914 -0.004 RESID 12 (T): H 8.650 8.650 8.308 0.342 RESID 13 (I): N 127.110 127.110 127.660 -0.550 RESID 13 (I): HA 4.544 4.544 4.463 0.081 RESID 13 (I): C 175.220 175.220 175.824 -0.604 RESID 13 (I): CA 59.980 59.980 60.234 -0.254 RESID 13 (I): CB 40.950 40.950 40.765 0.185 RESID 13 (I): H 9.450 9.450 9.218 0.232 RESID 14 (T): N 121.520 121.520 123.791 -2.271 RESID 14 (T): HA 4.964 4.964 5.043 -0.079 RESID 14 (T): C 173.790 173.790 174.029 -0.239 RESID 14 (T): CA 61.940 61.940 62.602 -0.663 RESID 14 (T): CB 69.650 69.650 69.604 0.046 RESID 14 (T): H 8.710 8.710 8.516 0.194 RESID 15 (L): N 124.800 124.800 126.208 -1.408 RESID 15 (L): HA 4.780 4.780 4.757 0.023 RESID 15 (L): C 174.670 174.670 175.718 -1.048 RESID 15 (L): CA 52.830 52.830 53.507 -0.677 RESID 15 (L): CB 47.070 47.070 46.230 0.840 RESID 15 (L): H 8.710 8.710 8.867 -0.157 RESID 16 (E): N 122.160 122.160 122.153 0.007 RESID 16 (E): HA 4.917 4.917 5.275 -0.358 RESID 16 (E): C 175.860 175.860 175.915 -0.055 RESID 16 (E): CA 54.820 54.820 55.417 -0.598 RESID 16 (E): CB 29.450 29.450 30.326 -0.876 RESID 16 (E): H 8.140 8.140 8.621 -0.481 RESID 17 (V): N 117.210 117.210 118.408 -1.198 RESID 17 (V): HA 4.714 4.714 4.876 -0.162 RESID 17 (V): C 174.160 174.160 174.495 -0.335 RESID 17 (V): CA 58.430 58.430 59.585 -1.155 RESID 17 (V): CB 36.400 36.400 35.326 1.074 RESID 17 (V): H 8.900 8.900 8.467 0.433 RESID 18 (E): N 118.990 118.990 122.900 -3.910 RESID 18 (E): HA 5.079 5.079 4.863 0.216 RESID 18 (E): C 176.160 176.160 175.695 0.465 RESID 18 (E): CA 52.720 52.720 51.852 0.868 RESID 18 (E): CB 30.310 30.310 31.805 -1.495 RESID 18 (E): H 8.640 8.640 8.862 -0.222 RESID 19 (P): HA 4.141 4.141 4.341 -0.200 RESID 19 (P): C 175.310 175.310 177.376 -2.066 RESID 19 (P): CA 65.470 65.470 65.020 0.450 RESID 19 (P): CB 31.950 31.950 31.967 -0.017 RESID 20 (S): N 103.400 103.400 110.666 -7.266 RESID 20 (S): HA 4.370 4.370 4.262 0.108 RESID 20 (S): C 174.660 174.660 173.626 1.034 RESID 20 (S): CA 57.400 57.400 58.705 -1.305 RESID 20 (S): CB 63.370 63.370 62.936 0.434 RESID 20 (S): H 7.040 7.040 8.031 -0.991 RESID 21 (D): N 123.480 123.480 122.803 0.677 RESID 21 (D): HA 4.695 4.695 4.806 -0.111 RESID 21 (D): C 176.360 176.360 175.747 0.613 RESID 21 (D): CA 55.700 55.700 54.296 1.404 RESID 21 (D): CB 40.800 40.800 41.638 -0.838 RESID 21 (D): H 8.030 8.030 7.469 0.561 RESID 22 (T): N 108.800 108.800 113.179 -4.379 RESID 22 (T): HA 4.920 4.920 4.867 0.053 RESID 22 (T): C 176.750 176.750 175.920 0.830 RESID 22 (T): CA 59.690 59.690 61.007 -1.317 RESID 22 (T): CB 71.200 71.200 70.649 0.551 RESID 22 (T): H 7.900 7.900 8.297 -0.397 RESID 23 (I): N 121.190 121.190 121.717 -0.527 RESID 23 (I): HA 3.657 3.657 3.971 -0.314 RESID 23 (I): C 179.040 179.040 177.686 1.354 RESID 23 (I): CA 62.260 62.260 60.579 1.681 RESID 23 (I): CB 34.350 34.350 36.227 -1.877 RESID 23 (I): H 8.560 8.560 8.730 -0.170 RESID 24 (E): N 120.830 120.830 121.907 -1.077 RESID 24 (E): HA 3.917 3.917 3.841 0.076 RESID 24 (E): C 178.640 178.640 178.401 0.239 RESID 24 (E): CA 60.220 60.220 60.235 -0.015 RESID 24 (E): CB 28.280 28.280 29.419 -1.139 RESID 24 (E): H 9.760 9.760 8.231 1.529 RESID 25 (N): N 120.570 120.570 117.388 3.182 RESID 25 (N): HA 4.525 4.525 4.532 -0.007 RESID 25 (N): C 178.380 178.380 177.961 0.419 RESID 25 (N): CA 56.060 56.060 55.849 0.211 RESID 25 (N): CB 38.450 38.450 38.694 -0.244 RESID 25 (N): H 7.920 7.920 7.665 0.255 RESID 26 (V): N 121.710 121.710 121.325 0.385 RESID 26 (V): HA 3.397 3.397 3.645 -0.248 RESID 26 (V): C 177.950 177.950 177.801 0.149 RESID 26 (V): CA 67.660 67.660 66.302 1.358 RESID 26 (V): CB 30.840 30.840 31.291 -0.451 RESID 26 (V): H 8.070 8.070 8.174 -0.104 RESID 27 (K): N 118.860 118.860 119.825 -0.965 RESID 27 (K): HA 4.580 4.580 4.131 0.449 RESID 27 (K): C 180.550 180.550 179.209 1.341 RESID 27 (K): CA 59.250 59.250 59.830 -0.579 RESID 27 (K): CB 33.730 33.730 32.186 1.544 RESID 27 (K): H 8.560 8.560 8.479 0.081 RESID 28 (A): N 123.440 123.440 121.008 2.432 RESID 28 (A): HA 4.160 4.160 4.216 -0.056 RESID 28 (A): C 180.300 180.300 179.418 0.882 RESID 28 (A): CA 55.370 55.370 54.656 0.715 RESID 28 (A): CB 17.710 17.710 18.519 -0.809 RESID 28 (A): H 8.060 8.060 8.109 -0.049 RESID 29 (K): N 119.940 119.940 119.175 0.765 RESID 29 (K): HA 4.207 4.207 4.065 0.142 RESID 29 (K): C 180.320 180.320 178.912 1.408 RESID 29 (K): CA 59.650 59.650 59.227 0.423 RESID 29 (K): CB 33.290 33.290 32.365 0.925 RESID 29 (K): H 7.850 7.850 7.520 0.330 RESID 30 (I): N 121.080 121.080 119.668 1.412 RESID 30 (I): HA 3.507 3.507 3.734 -0.227 RESID 30 (I): C 178.310 178.310 177.274 1.036 RESID 30 (I): CA 66.150 66.150 64.401 1.749 RESID 30 (I): CB 36.800 36.800 37.889 -1.089 RESID 30 (I): H 8.280 8.280 7.551 0.729 RESID 31 (Q): N 123.490 123.490 120.966 2.524 RESID 31 (Q): HA 3.829 3.829 3.906 -0.077 RESID 31 (Q): C 178.890 178.890 178.380 0.510 RESID 31 (Q): CA 60.000 60.000 59.306 0.694 RESID 31 (Q): CB 27.720 27.720 28.528 -0.808 RESID 31 (Q): H 8.580 8.580 8.522 0.058 RESID 32 (D): N 119.360 119.360 118.322 1.038 RESID 32 (D): HA 4.354 4.354 4.491 -0.137 RESID 32 (D): C 177.250 177.250 177.794 -0.544 RESID 32 (D): CA 57.190 57.190 56.397 0.793 RESID 32 (D): CB 40.580 40.580 40.838 -0.258 RESID 32 (D): H 8.010 8.010 7.837 0.173 RESID 33 (K): N 115.130 115.130 118.052 -2.922 RESID 33 (K): HA 4.337 4.337 4.330 0.007 RESID 33 (K): C 177.870 177.870 177.713 0.157 RESID 33 (K): CA 58.050 58.050 57.812 0.238 RESID 33 (K): CB 34.170 34.170 33.851 0.319 RESID 33 (K): H 7.430 7.430 7.559 -0.129 RESID 34 (E): N 113.870 113.870 115.379 -1.509 RESID 34 (E): HA 4.625 4.625 4.503 0.122 RESID 34 (E): C 177.840 177.840 177.092 0.748 RESID 34 (E): CA 55.170 55.170 55.933 -0.763 RESID 34 (E): CB 32.660 32.660 30.875 1.785 RESID 34 (E): H 8.740 8.740 7.966 0.774 RESID 35 (G): N 108.650 108.650 109.437 -0.787 RESID 35 (G): C 173.960 173.960 174.209 -0.249 RESID 35 (G): CA 46.080 46.080 45.910 0.170 RESID 35 (G): H 8.530 8.530 8.298 0.232 RESID 36 (I): N 119.880 119.880 122.509 -2.629 RESID 36 (I): HA 4.445 4.445 4.340 0.105 RESID 36 (I): C 173.590 173.590 173.906 -0.316 RESID 36 (I): CA 57.750 57.750 57.703 0.047 RESID 36 (I): CB 40.580 40.580 39.168 1.412 RESID 36 (I): H 6.150 6.150 7.649 -1.499 RESID 37 (P): HA 4.634 4.634 4.563 0.071 RESID 37 (P): C 176.940 176.940 175.803 1.137 RESID 37 (P): CA 61.660 61.660 62.140 -0.480 RESID 37 (P): CB 31.850 31.850 31.121 0.729 RESID 38 (P): HA 4.117 4.117 4.202 -0.085 RESID 38 (P): C 178.320 178.320 178.567 -0.247 RESID 38 (P): CA 66.260 66.260 65.761 0.499 RESID 38 (P): CB 32.890 32.890 31.810 1.080 RESID 39 (D): N 113.380 113.380 114.854 -1.474 RESID 39 (D): HA 4.430 4.430 4.388 0.042 RESID 39 (D): C 177.090 177.090 177.705 -0.615 RESID 39 (D): CA 55.640 55.640 56.763 -1.123 RESID 39 (D): CB 39.540 39.540 40.298 -0.758 RESID 39 (D): H 8.550 8.550 8.797 -0.247 RESID 40 (Q): N 116.780 116.780 117.980 -1.200 RESID 40 (Q): HA 4.464 4.464 4.335 0.129 RESID 40 (Q): C 175.380 175.380 177.075 -1.695 RESID 40 (Q): CA 55.640 55.640 56.604 -0.964 RESID 40 (Q): CB 30.140 30.140 29.580 0.560 RESID 40 (Q): H 7.820 7.820 7.889 -0.069 RESID 41 (Q): N 117.720 117.720 119.927 -2.207 RESID 41 (Q): HA 4.244 4.244 4.213 0.031 RESID 41 (Q): C 176.300 176.300 176.039 0.261 RESID 41 (Q): CA 56.470 56.470 57.103 -0.633 RESID 41 (Q): CB 31.650 31.650 28.490 3.160 RESID 41 (Q): H 7.480 7.480 7.986 -0.506 RESID 42 (R): N 122.680 122.680 124.273 -1.593 RESID 42 (R): HA 4.500 4.500 4.519 -0.019 RESID 42 (R): C 174.050 174.050 174.643 -0.593 RESID 42 (R): CA 55.050 55.050 55.090 -0.040 RESID 42 (R): CB 31.750 31.750 32.207 -0.457 RESID 42 (R): H 8.530 8.530 8.995 -0.465 RESID 43 (L): N 124.040 124.040 125.157 -1.117 RESID 43 (L): C 175.290 175.290 175.279 0.011 RESID 43 (L): CA 52.980 52.980 53.704 -0.724 RESID 43 (L): CB 45.790 45.790 44.538 1.252 RESID 43 (L): H 8.820 8.820 8.793 0.027 RESID 44 (I): N 121.920 121.920 122.319 -0.399 RESID 44 (I): HA 4.992 4.992 5.205 -0.213 RESID 44 (I): C 176.060 176.060 174.226 1.834 RESID 44 (I): CA 58.980 58.980 59.831 -0.851 RESID 44 (I): CB 41.420 41.420 42.014 -0.594 RESID 44 (I): H 9.030 9.030 8.913 0.117 RESID 45 (F): N 125.390 125.390 126.354 -0.964 RESID 45 (F): HA 5.045 5.045 5.010 0.035 RESID 45 (F): C 174.470 174.470 174.354 0.116 RESID 45 (F): CA 57.020 57.020 56.442 0.578 RESID 45 (F): CB 43.760 43.760 42.979 0.781 RESID 45 (F): H 8.830 8.830 8.819 0.011 RESID 46 (A): N 132.200 132.200 130.828 1.372 RESID 46 (A): HA 3.690 3.690 3.667 0.023 RESID 46 (A): C 177.290 177.290 177.480 -0.190 RESID 46 (A): CA 52.540 52.540 52.493 0.047 RESID 46 (A): CB 16.570 16.570 16.269 0.301 RESID 46 (A): H 8.810 8.810 8.738 0.072 RESID 47 (G): N 102.340 102.340 103.391 -1.051 RESID 47 (G): C 173.810 173.810 174.413 -0.603 RESID 47 (G): CA 45.350 45.350 45.315 0.035 RESID 47 (G): H 8.130 8.130 8.473 -0.343 RESID 48 (K): N 121.570 121.570 120.770 0.800 RESID 48 (K): HA 4.622 4.622 4.538 0.084 RESID 48 (K): C 174.700 174.700 175.316 -0.616 RESID 48 (K): CA 54.550 54.550 55.015 -0.465 RESID 48 (K): CB 34.530 34.530 34.218 0.312 RESID 48 (K): H 7.980 7.980 7.902 0.078 RESID 49 (Q): N 122.410 122.410 124.296 -1.886 RESID 49 (Q): HA 4.560 4.560 4.324 0.236 RESID 49 (Q): C 175.670 175.670 175.595 0.075 RESID 49 (Q): CA 55.740 55.740 55.903 -0.162 RESID 49 (Q): CB 29.000 29.000 29.131 -0.131 RESID 49 (Q): H 8.600 8.600 8.578 0.022 RESID 50 (L): N 125.520 125.520 129.825 -4.305 RESID 50 (L): HA 4.090 4.090 4.388 -0.298 RESID 50 (L): C 176.660 176.660 176.373 0.287 RESID 50 (L): CA 54.240 54.240 54.204 0.036 RESID 50 (L): CB 41.570 41.570 41.407 0.163 RESID 50 (L): H 8.530 8.530 8.549 -0.019 RESID 51 (E): N 122.940 122.940 122.743 0.197 RESID 51 (E): HA 4.488 4.488 4.521 -0.033 RESID 51 (E): C 175.870 175.870 177.225 -1.355 RESID 51 (E): CA 55.960 55.960 55.416 0.543 RESID 51 (E): CB 31.570 31.570 30.863 0.707 RESID 51 (E): H 8.400 8.400 8.428 -0.028 RESID 52 (D): N 120.030 120.030 124.192 -4.162 RESID 52 (D): HA 4.359 4.359 4.397 -0.038 RESID 52 (D): C 177.330 177.330 178.068 -0.738 RESID 52 (D): CA 56.960 56.960 58.123 -1.163 RESID 52 (D): CB 40.850 40.850 40.663 0.187 RESID 52 (D): H 8.160 8.160 8.850 -0.690 RESID 53 (G): N 106.660 106.660 105.628 1.032 RESID 53 (G): C 174.870 174.870 174.186 0.684 RESID 53 (G): CA 45.170 45.170 45.065 0.105 RESID 53 (G): H 9.390 9.390 8.713 0.678 RESID 54 (R): N 119.050 119.050 120.484 -1.434 RESID 54 (R): HA 4.695 4.695 4.633 0.062 RESID 54 (R): C 175.350 175.350 175.362 -0.012 RESID 54 (R): CA 54.390 54.390 54.387 0.003 RESID 54 (R): CB 32.650 32.650 33.035 -0.385 RESID 54 (R): H 7.460 7.460 7.445 0.015 RESID 55 (T): N 108.400 108.400 111.722 -3.322 RESID 55 (T): HA 5.240 5.240 4.928 0.312 RESID 55 (T): C 176.560 176.560 175.998 0.562 RESID 55 (T): CA 59.690 59.690 60.054 -0.364 RESID 55 (T): CB 72.260 72.260 71.486 0.775 RESID 55 (T): H 8.730 8.730 8.769 -0.039 RESID 56 (L): N 117.920 117.920 121.108 -3.188 RESID 56 (L): HA 4.060 4.060 3.992 0.068 RESID 56 (L): C 180.810 180.810 179.079 1.731 RESID 56 (L): CA 58.710 58.710 58.303 0.407 RESID 56 (L): CB 40.370 40.370 41.092 -0.722 RESID 56 (L): H 8.140 8.140 8.799 -0.659 RESID 57 (S): N 113.330 113.330 114.815 -1.485 RESID 57 (S): HA 4.370 4.370 4.162 0.208 RESID 57 (S): C 178.310 178.310 177.099 1.211 RESID 57 (S): CA 61.080 61.080 61.484 -0.404 RESID 57 (S): CB 62.530 62.530 62.388 0.142 RESID 57 (S): H 8.470 8.470 8.347 0.123 RESID 58 (D): N 124.190 124.190 122.446 1.744 RESID 58 (D): HA 4.296 4.296 4.301 -0.005 RESID 58 (D): C 177.400 177.400 176.688 0.712 RESID 58 (D): CA 57.180 57.180 56.592 0.588 RESID 58 (D): CB 40.100 40.100 40.360 -0.260 RESID 58 (D): H 7.930 7.930 7.956 -0.026 RESID 59 (Y): N 115.510 115.510 115.145 0.365 RESID 59 (Y): HA 4.670 4.670 4.621 0.049 RESID 59 (Y): C 174.700 174.700 175.078 -0.378 RESID 59 (Y): CA 58.250 58.250 56.454 1.796 RESID 59 (Y): CB 40.070 40.070 38.542 1.528 RESID 59 (Y): H 7.250 7.250 7.336 -0.086 RESID 60 (N): N 115.900 115.900 118.043 -2.143 RESID 60 (N): HA 4.355 4.355 4.369 -0.014 RESID 60 (N): C 174.340 174.340 174.885 -0.545 RESID 60 (N): CA 54.120 54.120 54.044 0.076 RESID 60 (N): CB 37.410 37.410 37.553 -0.143 RESID 60 (N): H 8.150 8.150 7.663 0.487 RESID 61 (I): N 118.600 118.600 119.029 -0.429 RESID 61 (I): HA 3.393 3.393 3.860 -0.467 RESID 61 (I): C 174.610 174.610 175.834 -1.224 RESID 61 (I): CA 62.420 62.420 60.852 1.567 RESID 61 (I): CB 36.740 36.740 36.642 0.098 RESID 61 (I): H 7.250 7.250 7.681 -0.431 RESID 62 (Q): N 124.740 124.740 125.987 -1.247 RESID 62 (Q): HA 4.506 4.506 4.578 -0.072 RESID 62 (Q): C 175.970 175.970 175.092 0.878 RESID 62 (Q): CA 53.660 53.660 53.845 -0.185 RESID 62 (Q): CB 31.650 31.650 30.745 0.905 RESID 62 (Q): H 7.610 7.610 8.241 -0.631 RESID 63 (K): N 120.300 120.300 119.500 0.800 RESID 63 (K): HA 4.001 4.001 4.035 -0.034 RESID 63 (K): C 175.810 175.810 176.678 -0.868 RESID 63 (K): CA 57.790 57.790 58.217 -0.427 RESID 63 (K): CB 32.650 32.650 31.756 0.894 RESID 63 (K): H 8.490 8.490 8.427 0.063 RESID 64 (E): N 113.950 113.950 119.775 -5.825 RESID 64 (E): HA 3.465 3.465 3.447 0.018 RESID 64 (E): C 175.250 175.250 175.932 -0.682 RESID 64 (E): CA 57.890 57.890 57.739 0.151 RESID 64 (E): CB 25.900 25.900 28.411 -2.511 RESID 64 (E): H 9.280 9.280 8.525 0.755 RESID 65 (S): N 114.730 114.730 114.336 0.394 RESID 65 (S): HA 4.640 4.640 4.628 0.012 RESID 65 (S): C 172.160 172.160 172.934 -0.774 RESID 65 (S): CA 60.890 60.890 58.318 2.572 RESID 65 (S): CB 64.910 64.910 64.555 0.355 RESID 65 (S): H 7.670 7.670 7.707 -0.037 RESID 66 (T): N 117.110 117.110 120.712 -3.602 RESID 66 (T): HA 5.270 5.270 5.284 -0.014 RESID 66 (T): C 173.950 173.950 174.166 -0.216 RESID 66 (T): CA 62.340 62.340 62.003 0.337 RESID 66 (T): CB 70.080 70.080 70.252 -0.172 RESID 66 (T): H 8.730 8.730 8.536 0.194 RESID 67 (L): N 127.110 127.110 125.905 1.205 RESID 67 (L): HA 5.060 5.060 4.899 0.161 RESID 67 (L): C 175.770 175.770 175.213 0.557 RESID 67 (L): CA 53.900 53.900 53.918 -0.018 RESID 67 (L): CB 44.260 44.260 45.048 -0.789 RESID 67 (L): H 9.410 9.410 8.982 0.428 RESID 68 (H): N 118.380 118.380 120.267 -1.887 RESID 68 (H): HA 5.240 5.240 4.931 0.309 RESID 68 (H): C 173.150 173.150 173.190 -0.040 RESID 68 (H): CA 55.000 55.000 54.351 0.649 RESID 68 (H): CB 30.530 30.530 32.139 -1.609 RESID 68 (H): H 9.230 9.230 9.086 0.144 RESID 69 (L): N 124.460 124.460 129.194 -4.734 RESID 69 (L): HA 5.190 5.190 5.187 0.003 RESID 69 (L): C 175.270 175.270 173.982 1.288 RESID 69 (L): CA 53.890 53.890 53.493 0.397 RESID 69 (L): CB 44.380 44.380 44.660 -0.280 RESID 69 (L): H 8.340 8.340 7.993 0.347 RESID 70 (V): N 126.940 126.940 124.009 2.931 RESID 70 (V): HA 4.350 4.350 4.386 -0.036 RESID 70 (V): C 174.000 174.000 173.617 0.383 RESID 70 (V): CA 60.800 60.800 59.459 1.341 RESID 70 (V): CB 34.910 34.910 36.176 -1.266 RESID 70 (V): H 9.200 9.200 8.794 0.406 RESID 71 (L): N 123.130 123.130 124.542 -1.412 RESID 71 (L): HA 5.060 5.060 4.788 0.272 RESID 71 (L): C 177.830 177.830 176.675 1.155 RESID 71 (L): CA 53.940 53.940 54.324 -0.384 RESID 71 (L): CB 42.850 42.850 42.403 0.447 RESID 71 (L): H 8.120 8.120 8.413 -0.293 RESID 72 (R): N 123.490 123.490 122.680 0.810 RESID 72 (R): HA 4.301 4.301 4.432 -0.131 RESID 72 (R): C 175.350 175.350 175.016 0.334 RESID 72 (R): CA 55.610 55.610 54.821 0.789 RESID 72 (R): CB 31.350 31.350 32.191 -0.841 RESID 72 (R): H 8.580 8.580 8.279 0.301 N HA C CA CB H RESID 3 (I): -2.100 -0.185 -1.023 0.548 0.448 -0.318 RESID 4 (F): -2.172 -0.014 0.257 -0.129 -0.308 0.167 RESID 5 (V): -2.871 0.016 -0.499 -0.487 -0.079 0.106 RESID 6 (K): -0.799 0.212 0.441 -0.444 1.426 -0.402 RESID 7 (T): -0.138 0.298 0.920 0.313 -0.107 0.094 RESID 8 (L): -0.096 0.374 0.695 0.143 0.853 0.262 RESID 9 (T): -1.784 0.164 -0.371 -0.719 0.700 -0.331 RESID 10 (G): -1.670 ----- 0.185 -0.402 ----- -0.569 RESID 11 (K): 1.645 -0.245 0.410 2.625 0.081 -0.250 RESID 12 (T): 4.188 -0.052 -0.506 0.570 -0.004 0.342 RESID 13 (I): -0.550 0.081 -0.604 -0.254 0.185 0.232 RESID 14 (T): -2.271 -0.079 -0.239 -0.663 0.046 0.194 RESID 15 (L): -1.408 0.023 -1.048 -0.677 0.840 -0.157 RESID 16 (E): 0.007 -0.358 -0.055 -0.598 -0.876 -0.481 RESID 17 (V): -1.198 -0.162 -0.335 -1.155 1.074 0.433 RESID 18 (E): -3.910 0.216 0.465 0.868 -1.495 -0.222 RESID 19 (P): ----- -0.200 -2.066 0.450 -0.017 ----- RESID 20 (S): -7.266 0.108 1.034 -1.305 0.434 -0.991 RESID 21 (D): 0.677 -0.111 0.613 1.404 -0.838 0.561 RESID 22 (T): -4.379 0.053 0.830 -1.317 0.551 -0.397 RESID 23 (I): -0.527 -0.314 1.354 1.681 -1.877 -0.170 RESID 24 (E): -1.077 0.076 0.239 -0.015 -1.139 1.529 RESID 25 (N): 3.182 -0.007 0.419 0.211 -0.244 0.255 RESID 26 (V): 0.385 -0.248 0.149 1.358 -0.451 -0.104 RESID 27 (K): -0.965 0.449 1.341 -0.579 1.544 0.081 RESID 28 (A): 2.432 -0.056 0.882 0.715 -0.809 -0.049 RESID 29 (K): 0.765 0.142 1.408 0.423 0.925 0.330 RESID 30 (I): 1.412 -0.227 1.036 1.749 -1.089 0.729 RESID 31 (Q): 2.524 -0.077 0.510 0.694 -0.808 0.058 RESID 32 (D): 1.038 -0.137 -0.544 0.793 -0.258 0.173 RESID 33 (K): -2.922 0.007 0.157 0.238 0.319 -0.129 RESID 34 (E): -1.509 0.122 0.748 -0.763 1.785 0.774 RESID 35 (G): -0.787 ----- -0.249 0.170 ----- 0.232 RESID 36 (I): -2.629 0.105 -0.316 0.047 1.412 -1.499 RESID 37 (P): ----- 0.071 1.137 -0.480 0.729 ----- RESID 38 (P): ----- -0.085 -0.247 0.499 1.080 ----- RESID 39 (D): -1.474 0.042 -0.615 -1.123 -0.758 -0.247 RESID 40 (Q): -1.200 0.129 -1.695 -0.964 0.560 -0.069 RESID 41 (Q): -2.207 0.031 0.261 -0.633 3.160 -0.506 RESID 42 (R): -1.593 -0.019 -0.593 -0.040 -0.457 -0.465 RESID 43 (L): -1.117 ----- 0.011 -0.724 1.252 0.027 RESID 44 (I): -0.399 -0.213 1.834 -0.851 -0.594 0.117 RESID 45 (F): -0.964 0.035 0.116 0.578 0.781 0.011 RESID 46 (A): 1.372 0.023 -0.190 0.047 0.301 0.072 RESID 47 (G): -1.051 ----- -0.603 0.035 ----- -0.343 RESID 48 (K): 0.800 0.084 -0.616 -0.465 0.312 0.078 RESID 49 (Q): -1.886 0.236 0.075 -0.162 -0.131 0.022 RESID 50 (L): -4.305 -0.298 0.287 0.036 0.163 -0.019 RESID 51 (E): 0.197 -0.033 -1.355 0.543 0.707 -0.028 RESID 52 (D): -4.162 -0.038 -0.738 -1.163 0.187 -0.690 RESID 53 (G): 1.032 ----- 0.684 0.105 ----- 0.678 RESID 54 (R): -1.434 0.062 -0.012 0.003 -0.385 0.015 RESID 55 (T): -3.322 0.312 0.562 -0.364 0.775 -0.039 RESID 56 (L): -3.188 0.068 1.731 0.407 -0.722 -0.659 RESID 57 (S): -1.485 0.208 1.211 -0.404 0.142 0.123 RESID 58 (D): 1.744 -0.005 0.712 0.588 -0.260 -0.026 RESID 59 (Y): 0.365 0.049 -0.378 1.796 1.528 -0.086 RESID 60 (N): -2.143 -0.014 -0.545 0.076 -0.143 0.487 RESID 61 (I): -0.429 -0.467 -1.224 1.567 0.098 -0.431 RESID 62 (Q): -1.247 -0.072 0.878 -0.185 0.905 -0.631 RESID 63 (K): 0.800 -0.034 -0.868 -0.427 0.894 0.063 RESID 64 (E): -5.825 0.018 -0.682 0.151 -2.511 0.755 RESID 65 (S): 0.394 0.012 -0.774 2.572 0.355 -0.037 RESID 66 (T): -3.602 -0.014 -0.216 0.337 -0.172 0.194 RESID 67 (L): 1.205 0.161 0.557 -0.018 -0.789 0.428 RESID 68 (H): -1.887 0.309 -0.040 0.649 -1.609 0.144 RESID 69 (L): -4.734 0.003 1.288 0.397 -0.280 0.347 RESID 70 (V): 2.931 -0.036 0.383 1.341 -1.266 0.406 RESID 71 (L): -1.412 0.272 1.155 -0.384 0.447 -0.293 RESID 72 (R): 0.810 -0.131 0.334 0.789 -0.841 0.301 DATA CS_STAT_INFO N RMS: 2.360 ppm Count: 68 Average Difference: 0.893 +/- 2.200 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 74 Average Difference: -0.045 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.808 ppm Count: 71 Average Difference: -0.114 +/- 0.805 ppm DATA CS_STAT_INFO CA RMS: 0.852 ppm Count: 71 Average Difference: -0.136 +/- 0.847 ppm DATA CS_STAT_INFO CB RMS: 0.960 ppm Count: 67 Average Difference: -0.107 +/- 0.962 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 68 Average Difference: -0.012 +/- 0.451 ppm ############################################################################ For conformer 163: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.770 2.450 RESID 2 (Q): HA 5.249 5.249 5.166 0.083 RESID 2 (Q): C 175.920 175.920 175.014 0.906 RESID 2 (Q): CA 55.080 55.080 54.983 0.097 RESID 2 (Q): CB 30.760 30.760 30.603 0.157 RESID 2 (Q): H 8.900 8.900 8.334 0.566 RESID 3 (I): N 115.340 115.340 117.686 -2.346 RESID 3 (I): HA 4.213 4.213 4.472 -0.259 RESID 3 (I): C 172.450 172.450 173.053 -0.603 RESID 3 (I): CA 59.570 59.570 59.206 0.364 RESID 3 (I): CB 42.210 42.210 42.105 0.105 RESID 3 (I): H 8.320 8.320 8.462 -0.142 RESID 4 (F): N 118.110 118.110 118.119 -0.009 RESID 4 (F): HA 5.630 5.630 5.549 0.081 RESID 4 (F): C 175.320 175.320 174.971 0.349 RESID 4 (F): CA 55.210 55.210 55.627 -0.417 RESID 4 (F): CB 41.480 41.480 42.088 -0.608 RESID 4 (F): H 8.610 8.610 8.714 -0.104 RESID 5 (V): N 121.000 121.000 121.550 -0.550 RESID 5 (V): HA 4.725 4.725 4.898 -0.173 RESID 5 (V): C 174.870 174.870 174.401 0.469 RESID 5 (V): CA 60.620 60.620 61.096 -0.476 RESID 5 (V): CB 34.230 34.230 35.233 -1.004 RESID 5 (V): H 9.300 9.300 9.299 0.001 RESID 6 (K): N 127.520 127.520 128.339 -0.819 RESID 6 (K): HA 5.367 5.367 5.194 0.173 RESID 6 (K): C 177.140 177.140 176.283 0.857 RESID 6 (K): CA 54.520 54.520 54.391 0.129 RESID 6 (K): CB 35.050 35.050 35.708 -0.658 RESID 6 (K): H 8.820 8.820 9.265 -0.445 RESID 7 (T): N 115.400 115.400 118.121 -2.721 RESID 7 (T): HA 4.970 4.970 4.481 0.489 RESID 7 (T): C 176.910 176.910 176.476 0.434 RESID 7 (T): CA 60.470 60.470 60.508 -0.038 RESID 7 (T): CB 70.630 70.630 70.163 0.467 RESID 7 (T): H 8.730 8.730 8.482 0.248 RESID 8 (L): N 121.330 121.330 118.987 2.343 RESID 8 (L): HA 4.310 4.310 4.480 -0.170 RESID 8 (L): C 178.800 178.800 177.826 0.974 RESID 8 (L): CA 57.580 57.580 57.103 0.477 RESID 8 (L): CB 41.970 41.970 41.733 0.237 RESID 8 (L): H 9.100 9.100 8.797 0.303 RESID 9 (T): N 105.590 105.590 107.452 -1.862 RESID 9 (T): HA 4.428 4.428 4.380 0.049 RESID 9 (T): C 175.520 175.520 175.709 -0.189 RESID 9 (T): CA 61.400 61.400 61.481 -0.081 RESID 9 (T): CB 69.140 69.140 68.671 0.469 RESID 9 (T): H 7.630 7.630 7.677 -0.047 RESID 10 (G): N 108.890 108.890 110.480 -1.590 RESID 10 (G): C 174.070 174.070 174.034 0.036 RESID 10 (G): CA 45.460 45.460 45.093 0.367 RESID 10 (G): H 7.810 7.810 7.827 -0.017 RESID 11 (K): N 121.600 121.600 122.381 -0.781 RESID 11 (K): HA 4.361 4.361 4.393 -0.032 RESID 11 (K): C 175.940 175.940 175.801 0.139 RESID 11 (K): CA 56.280 56.280 56.248 0.032 RESID 11 (K): CB 33.200 33.200 33.588 -0.388 RESID 11 (K): H 7.280 7.280 7.811 -0.531 RESID 12 (T): N 120.440 120.440 120.953 -0.513 RESID 12 (T): HA 5.046 5.046 4.835 0.211 RESID 12 (T): C 174.320 174.320 174.702 -0.382 RESID 12 (T): CA 62.390 62.390 63.349 -0.959 RESID 12 (T): CB 69.910 69.910 69.690 0.220 RESID 12 (T): H 8.650 8.650 8.370 0.280 RESID 13 (I): N 127.110 127.110 127.367 -0.257 RESID 13 (I): HA 4.544 4.544 4.562 -0.018 RESID 13 (I): C 175.220 175.220 175.116 0.104 RESID 13 (I): CA 59.980 59.980 60.709 -0.729 RESID 13 (I): CB 40.950 40.950 41.044 -0.094 RESID 13 (I): H 9.450 9.450 8.957 0.493 RESID 14 (T): N 121.520 121.520 123.316 -1.796 RESID 14 (T): HA 4.964 4.964 4.965 -0.001 RESID 14 (T): C 173.790 173.790 173.993 -0.203 RESID 14 (T): CA 61.940 61.940 61.751 0.189 RESID 14 (T): CB 69.650 69.650 69.641 0.009 RESID 14 (T): H 8.710 8.710 8.269 0.441 RESID 15 (L): N 124.800 124.800 126.721 -1.921 RESID 15 (L): HA 4.780 4.780 4.698 0.082 RESID 15 (L): C 174.670 174.670 175.589 -0.919 RESID 15 (L): CA 52.830 52.830 53.431 -0.600 RESID 15 (L): CB 47.070 47.070 44.720 2.350 RESID 15 (L): H 8.710 8.710 8.816 -0.106 RESID 16 (E): N 122.160 122.160 125.297 -3.137 RESID 16 (E): HA 4.917 4.917 4.931 -0.014 RESID 16 (E): C 175.860 175.860 175.953 -0.093 RESID 16 (E): CA 54.820 54.820 55.770 -0.950 RESID 16 (E): CB 29.450 29.450 30.311 -0.861 RESID 16 (E): H 8.140 8.140 8.746 -0.606 RESID 17 (V): N 117.210 117.210 120.999 -3.789 RESID 17 (V): HA 4.714 4.714 4.952 -0.238 RESID 17 (V): C 174.160 174.160 174.941 -0.781 RESID 17 (V): CA 58.430 58.430 58.678 -0.248 RESID 17 (V): CB 36.400 36.400 35.346 1.054 RESID 17 (V): H 8.900 8.900 8.922 -0.022 RESID 18 (E): N 118.990 118.990 122.887 -3.897 RESID 18 (E): HA 5.079 5.079 4.847 0.232 RESID 18 (E): C 176.160 176.160 175.735 0.425 RESID 18 (E): CA 52.720 52.720 52.205 0.515 RESID 18 (E): CB 30.310 30.310 30.381 -0.071 RESID 18 (E): H 8.640 8.640 8.533 0.107 RESID 19 (P): HA 4.141 4.141 4.303 -0.162 RESID 19 (P): C 175.310 175.310 177.587 -2.277 RESID 19 (P): CA 65.470 65.470 65.121 0.349 RESID 19 (P): CB 31.950 31.950 31.976 -0.026 RESID 20 (S): N 103.400 103.400 111.799 -8.399 RESID 20 (S): HA 4.370 4.370 4.334 0.036 RESID 20 (S): C 174.660 174.660 174.574 0.086 RESID 20 (S): CA 57.400 57.400 59.969 -2.569 RESID 20 (S): CB 63.370 63.370 62.723 0.647 RESID 20 (S): H 7.040 7.040 8.146 -1.106 RESID 21 (D): N 123.480 123.480 123.115 0.365 RESID 21 (D): HA 4.695 4.695 4.798 -0.103 RESID 21 (D): C 176.360 176.360 175.872 0.488 RESID 21 (D): CA 55.700 55.700 54.634 1.066 RESID 21 (D): CB 40.800 40.800 41.559 -0.759 RESID 21 (D): H 8.030 8.030 7.777 0.253 RESID 22 (T): N 108.800 108.800 114.380 -5.580 RESID 22 (T): HA 4.920 4.920 4.990 -0.070 RESID 22 (T): C 176.750 176.750 176.351 0.399 RESID 22 (T): CA 59.690 59.690 60.514 -0.824 RESID 22 (T): CB 71.200 71.200 70.726 0.474 RESID 22 (T): H 7.900 7.900 8.912 -1.012 RESID 23 (I): N 121.190 121.190 120.851 0.339 RESID 23 (I): HA 3.657 3.657 3.786 -0.129 RESID 23 (I): C 179.040 179.040 177.795 1.245 RESID 23 (I): CA 62.260 62.260 62.402 -0.142 RESID 23 (I): CB 34.350 34.350 36.133 -1.782 RESID 23 (I): H 8.560 8.560 8.282 0.278 RESID 24 (E): N 120.830 120.830 120.493 0.337 RESID 24 (E): HA 3.917 3.917 3.946 -0.029 RESID 24 (E): C 178.640 178.640 178.455 0.185 RESID 24 (E): CA 60.220 60.220 59.962 0.258 RESID 24 (E): CB 28.280 28.280 29.414 -1.134 RESID 24 (E): H 9.760 9.760 8.427 1.333 RESID 25 (N): N 120.570 120.570 118.647 1.923 RESID 25 (N): HA 4.525 4.525 4.464 0.061 RESID 25 (N): C 178.380 178.380 177.790 0.590 RESID 25 (N): CA 56.060 56.060 56.115 -0.055 RESID 25 (N): CB 38.450 38.450 38.441 0.009 RESID 25 (N): H 7.920 7.920 7.586 0.334 RESID 26 (V): N 121.710 121.710 121.789 -0.079 RESID 26 (V): HA 3.397 3.397 3.603 -0.206 RESID 26 (V): C 177.950 177.950 177.450 0.500 RESID 26 (V): CA 67.660 67.660 67.065 0.595 RESID 26 (V): CB 30.840 30.840 31.462 -0.622 RESID 26 (V): H 8.070 8.070 8.117 -0.047 RESID 27 (K): N 118.860 118.860 119.991 -1.131 RESID 27 (K): HA 4.580 4.580 4.232 0.348 RESID 27 (K): C 180.550 180.550 178.839 1.711 RESID 27 (K): CA 59.250 59.250 59.502 -0.251 RESID 27 (K): CB 33.730 33.730 32.331 1.399 RESID 27 (K): H 8.560 8.560 8.475 0.085 RESID 28 (A): N 123.440 123.440 121.440 2.000 RESID 28 (A): HA 4.160 4.160 4.333 -0.173 RESID 28 (A): C 180.300 180.300 178.926 1.374 RESID 28 (A): CA 55.370 55.370 53.952 1.419 RESID 28 (A): CB 17.710 17.710 18.591 -0.881 RESID 28 (A): H 8.060 8.060 7.894 0.166 RESID 29 (K): N 119.940 119.940 120.408 -0.468 RESID 29 (K): HA 4.207 4.207 4.003 0.204 RESID 29 (K): C 180.320 180.320 178.925 1.395 RESID 29 (K): CA 59.650 59.650 59.555 0.095 RESID 29 (K): CB 33.290 33.290 32.389 0.901 RESID 29 (K): H 7.850 7.850 8.150 -0.300 RESID 30 (I): N 121.080 121.080 119.724 1.356 RESID 30 (I): HA 3.507 3.507 3.667 -0.160 RESID 30 (I): C 178.310 178.310 177.144 1.166 RESID 30 (I): CA 66.150 66.150 65.319 0.831 RESID 30 (I): CB 36.800 36.800 37.971 -1.171 RESID 30 (I): H 8.280 8.280 8.171 0.109 RESID 31 (Q): N 123.490 123.490 120.599 2.891 RESID 31 (Q): HA 3.829 3.829 3.996 -0.167 RESID 31 (Q): C 178.890 178.890 178.162 0.728 RESID 31 (Q): CA 60.000 60.000 59.114 0.886 RESID 31 (Q): CB 27.720 27.720 28.458 -0.738 RESID 31 (Q): H 8.580 8.580 7.776 0.804 RESID 32 (D): N 119.360 119.360 118.991 0.369 RESID 32 (D): HA 4.354 4.354 4.393 -0.039 RESID 32 (D): C 177.250 177.250 177.753 -0.503 RESID 32 (D): CA 57.190 57.190 56.908 0.282 RESID 32 (D): CB 40.580 40.580 40.834 -0.254 RESID 32 (D): H 8.010 8.010 8.005 0.005 RESID 33 (K): N 115.130 115.130 118.265 -3.135 RESID 33 (K): HA 4.337 4.337 4.339 -0.002 RESID 33 (K): C 177.870 177.870 178.192 -0.322 RESID 33 (K): CA 58.050 58.050 57.670 0.380 RESID 33 (K): CB 34.170 34.170 33.467 0.703 RESID 33 (K): H 7.430 7.430 7.594 -0.164 RESID 34 (E): N 113.870 113.870 115.083 -1.213 RESID 34 (E): HA 4.625 4.625 4.453 0.172 RESID 34 (E): C 177.840 177.840 177.549 0.291 RESID 34 (E): CA 55.170 55.170 55.732 -0.562 RESID 34 (E): CB 32.660 32.660 31.063 1.597 RESID 34 (E): H 8.740 8.740 8.015 0.725 RESID 35 (G): N 108.650 108.650 109.524 -0.874 RESID 35 (G): C 173.960 173.960 174.117 -0.157 RESID 35 (G): CA 46.080 46.080 45.993 0.087 RESID 35 (G): H 8.530 8.530 8.092 0.438 RESID 36 (I): N 119.880 119.880 121.763 -1.883 RESID 36 (I): HA 4.445 4.445 4.352 0.093 RESID 36 (I): C 173.590 173.590 174.704 -1.114 RESID 36 (I): CA 57.750 57.750 57.676 0.074 RESID 36 (I): CB 40.580 40.580 38.771 1.809 RESID 36 (I): H 6.150 6.150 7.733 -1.583 RESID 37 (P): HA 4.634 4.634 4.549 0.085 RESID 37 (P): C 176.940 176.940 176.160 0.780 RESID 37 (P): CA 61.660 61.660 61.840 -0.180 RESID 37 (P): CB 31.850 31.850 31.158 0.692 RESID 38 (P): HA 4.117 4.117 4.169 -0.052 RESID 38 (P): C 178.320 178.320 178.662 -0.342 RESID 38 (P): CA 66.260 66.260 65.804 0.456 RESID 38 (P): CB 32.890 32.890 31.782 1.108 RESID 39 (D): N 113.380 113.380 117.007 -3.627 RESID 39 (D): HA 4.430 4.430 4.392 0.038 RESID 39 (D): C 177.090 177.090 177.855 -0.765 RESID 39 (D): CA 55.640 55.640 56.843 -1.204 RESID 39 (D): CB 39.540 39.540 40.432 -0.892 RESID 39 (D): H 8.550 8.550 8.548 0.002 RESID 40 (Q): N 116.780 116.780 117.173 -0.393 RESID 40 (Q): HA 4.464 4.464 4.367 0.097 RESID 40 (Q): C 175.380 175.380 175.838 -0.458 RESID 40 (Q): CA 55.640 55.640 55.337 0.303 RESID 40 (Q): CB 30.140 30.140 29.064 1.076 RESID 40 (Q): H 7.820 7.820 8.000 -0.180 RESID 41 (Q): N 117.720 117.720 119.422 -1.702 RESID 41 (Q): HA 4.244 4.244 4.758 -0.514 RESID 41 (Q): C 176.300 176.300 175.432 0.868 RESID 41 (Q): CA 56.470 56.470 56.008 0.462 RESID 41 (Q): CB 31.650 31.650 30.003 1.647 RESID 41 (Q): H 7.480 7.480 7.364 0.116 RESID 42 (R): N 122.680 122.680 122.165 0.515 RESID 42 (R): HA 4.500 4.500 4.647 -0.147 RESID 42 (R): C 174.050 174.050 174.305 -0.255 RESID 42 (R): CA 55.050 55.050 54.888 0.162 RESID 42 (R): CB 31.750 31.750 33.437 -1.687 RESID 42 (R): H 8.530 8.530 8.505 0.025 RESID 43 (L): N 124.040 124.040 123.995 0.045 RESID 43 (L): C 175.290 175.290 175.943 -0.653 RESID 43 (L): CA 52.980 52.980 53.976 -0.996 RESID 43 (L): CB 45.790 45.790 44.663 1.127 RESID 43 (L): H 8.820 8.820 8.724 0.096 RESID 44 (I): N 121.920 121.920 121.403 0.517 RESID 44 (I): HA 4.992 4.992 4.924 0.068 RESID 44 (I): C 176.060 176.060 174.496 1.564 RESID 44 (I): CA 58.980 58.980 60.845 -1.865 RESID 44 (I): CB 41.420 41.420 41.075 0.345 RESID 44 (I): H 9.030 9.030 8.160 0.870 RESID 45 (F): N 125.390 125.390 126.953 -1.563 RESID 45 (F): HA 5.045 5.045 4.960 0.085 RESID 45 (F): C 174.470 174.470 175.041 -0.571 RESID 45 (F): CA 57.020 57.020 55.917 1.103 RESID 45 (F): CB 43.760 43.760 43.724 0.036 RESID 45 (F): H 8.830 8.830 8.966 -0.136 RESID 46 (A): N 132.200 132.200 125.937 6.263 RESID 46 (A): HA 3.690 3.690 3.513 0.177 RESID 46 (A): C 177.290 177.290 177.922 -0.632 RESID 46 (A): CA 52.540 52.540 52.116 0.424 RESID 46 (A): CB 16.570 16.570 16.393 0.177 RESID 46 (A): H 8.810 8.810 8.175 0.635 RESID 47 (G): N 102.340 102.340 105.281 -2.941 RESID 47 (G): C 173.810 173.810 174.312 -0.502 RESID 47 (G): CA 45.350 45.350 45.064 0.286 RESID 47 (G): H 8.130 8.130 8.415 -0.285 RESID 48 (K): N 121.570 121.570 121.415 0.155 RESID 48 (K): HA 4.622 4.622 4.665 -0.043 RESID 48 (K): C 174.700 174.700 175.095 -0.395 RESID 48 (K): CA 54.550 54.550 54.913 -0.363 RESID 48 (K): CB 34.530 34.530 34.992 -0.462 RESID 48 (K): H 7.980 7.980 7.998 -0.018 RESID 49 (Q): N 122.410 122.410 125.088 -2.678 RESID 49 (Q): HA 4.560 4.560 4.527 0.033 RESID 49 (Q): C 175.670 175.670 175.622 0.048 RESID 49 (Q): CA 55.740 55.740 56.458 -0.718 RESID 49 (Q): CB 29.000 29.000 29.654 -0.654 RESID 49 (Q): H 8.600 8.600 8.642 -0.042 RESID 50 (L): N 125.520 125.520 127.348 -1.828 RESID 50 (L): HA 4.090 4.090 4.539 -0.449 RESID 50 (L): C 176.660 176.660 176.289 0.371 RESID 50 (L): CA 54.240 54.240 54.241 -0.001 RESID 50 (L): CB 41.570 41.570 42.304 -0.734 RESID 50 (L): H 8.530 8.530 8.746 -0.216 RESID 51 (E): N 122.940 122.940 124.810 -1.870 RESID 51 (E): HA 4.488 4.488 4.528 -0.040 RESID 51 (E): C 175.870 175.870 177.104 -1.234 RESID 51 (E): CA 55.960 55.960 55.685 0.275 RESID 51 (E): CB 31.570 31.570 30.734 0.836 RESID 51 (E): H 8.400 8.400 8.711 -0.311 RESID 52 (D): N 120.030 120.030 126.256 -6.226 RESID 52 (D): HA 4.359 4.359 4.363 -0.004 RESID 52 (D): C 177.330 177.330 177.935 -0.605 RESID 52 (D): CA 56.960 56.960 58.118 -1.158 RESID 52 (D): CB 40.850 40.850 40.835 0.015 RESID 52 (D): H 8.160 8.160 8.912 -0.752 RESID 53 (G): N 106.660 106.660 104.913 1.747 RESID 53 (G): C 174.870 174.870 174.064 0.806 RESID 53 (G): CA 45.170 45.170 44.420 0.750 RESID 53 (G): H 9.390 9.390 8.252 1.138 RESID 54 (R): N 119.050 119.050 121.251 -2.201 RESID 54 (R): HA 4.695 4.695 4.601 0.094 RESID 54 (R): C 175.350 175.350 175.435 -0.085 RESID 54 (R): CA 54.390 54.390 55.006 -0.616 RESID 54 (R): CB 32.650 32.650 32.232 0.418 RESID 54 (R): H 7.460 7.460 7.401 0.059 RESID 55 (T): N 108.400 108.400 115.020 -6.620 RESID 55 (T): HA 5.240 5.240 4.640 0.600 RESID 55 (T): C 176.560 176.560 175.574 0.986 RESID 55 (T): CA 59.690 59.690 61.227 -1.537 RESID 55 (T): CB 72.260 72.260 69.936 2.324 RESID 55 (T): H 8.730 8.730 8.286 0.444 RESID 56 (L): N 117.920 117.920 122.738 -4.818 RESID 56 (L): HA 4.060 4.060 4.174 -0.114 RESID 56 (L): C 180.810 180.810 178.678 2.132 RESID 56 (L): CA 58.710 58.710 58.520 0.190 RESID 56 (L): CB 40.370 40.370 41.628 -1.258 RESID 56 (L): H 8.140 8.140 8.460 -0.320 RESID 57 (S): N 113.330 113.330 114.566 -1.236 RESID 57 (S): HA 4.370 4.370 4.105 0.265 RESID 57 (S): C 178.310 178.310 176.794 1.516 RESID 57 (S): CA 61.080 61.080 61.314 -0.234 RESID 57 (S): CB 62.530 62.530 62.709 -0.179 RESID 57 (S): H 8.470 8.470 8.638 -0.168 RESID 58 (D): N 124.190 124.190 121.765 2.425 RESID 58 (D): HA 4.296 4.296 4.409 -0.113 RESID 58 (D): C 177.400 177.400 176.876 0.524 RESID 58 (D): CA 57.180 57.180 56.163 1.017 RESID 58 (D): CB 40.100 40.100 40.792 -0.693 RESID 58 (D): H 7.930 7.930 7.903 0.027 RESID 59 (Y): N 115.510 115.510 116.456 -0.946 RESID 59 (Y): HA 4.670 4.670 4.491 0.179 RESID 59 (Y): C 174.700 174.700 175.347 -0.647 RESID 59 (Y): CA 58.250 58.250 58.068 0.182 RESID 59 (Y): CB 40.070 40.070 38.379 1.692 RESID 59 (Y): H 7.250 7.250 7.394 -0.144 RESID 60 (N): N 115.900 115.900 116.827 -0.927 RESID 60 (N): HA 4.355 4.355 4.436 -0.081 RESID 60 (N): C 174.340 174.340 174.497 -0.157 RESID 60 (N): CA 54.120 54.120 54.277 -0.157 RESID 60 (N): CB 37.410 37.410 37.671 -0.261 RESID 60 (N): H 8.150 8.150 7.850 0.300 RESID 61 (I): N 118.600 118.600 119.713 -1.113 RESID 61 (I): HA 3.393 3.393 3.938 -0.545 RESID 61 (I): C 174.610 174.610 175.302 -0.692 RESID 61 (I): CA 62.420 62.420 61.428 0.992 RESID 61 (I): CB 36.740 36.740 36.639 0.101 RESID 61 (I): H 7.250 7.250 7.936 -0.686 RESID 62 (Q): N 124.740 124.740 125.158 -0.418 RESID 62 (Q): HA 4.506 4.506 4.803 -0.297 RESID 62 (Q): C 175.970 175.970 175.692 0.278 RESID 62 (Q): CA 53.660 53.660 53.769 -0.109 RESID 62 (Q): CB 31.650 31.650 33.137 -1.487 RESID 62 (Q): H 7.610 7.610 7.961 -0.351 RESID 63 (K): N 120.300 120.300 120.836 -0.536 RESID 63 (K): HA 4.001 4.001 4.142 -0.141 RESID 63 (K): C 175.810 175.810 176.729 -0.919 RESID 63 (K): CA 57.790 57.790 57.439 0.351 RESID 63 (K): CB 32.650 32.650 32.307 0.343 RESID 63 (K): H 8.490 8.490 8.650 -0.160 RESID 64 (E): N 113.950 113.950 118.745 -4.795 RESID 64 (E): HA 3.465 3.465 3.647 -0.182 RESID 64 (E): C 175.250 175.250 175.813 -0.563 RESID 64 (E): CA 57.890 57.890 57.656 0.234 RESID 64 (E): CB 25.900 25.900 28.980 -3.080 RESID 64 (E): H 9.280 9.280 8.896 0.384 RESID 65 (S): N 114.730 114.730 114.455 0.275 RESID 65 (S): HA 4.640 4.640 4.394 0.246 RESID 65 (S): C 172.160 172.160 173.754 -1.594 RESID 65 (S): CA 60.890 60.890 60.360 0.530 RESID 65 (S): CB 64.910 64.910 63.947 0.963 RESID 65 (S): H 7.670 7.670 7.720 -0.050 RESID 66 (T): N 117.110 117.110 118.888 -1.778 RESID 66 (T): HA 5.270 5.270 5.267 0.003 RESID 66 (T): C 173.950 173.950 174.227 -0.277 RESID 66 (T): CA 62.340 62.340 61.835 0.505 RESID 66 (T): CB 70.080 70.080 70.137 -0.057 RESID 66 (T): H 8.730 8.730 8.269 0.461 RESID 67 (L): N 127.110 127.110 126.899 0.211 RESID 67 (L): HA 5.060 5.060 4.569 0.491 RESID 67 (L): C 175.770 175.770 175.263 0.507 RESID 67 (L): CA 53.900 53.900 54.177 -0.277 RESID 67 (L): CB 44.260 44.260 43.408 0.852 RESID 67 (L): H 9.410 9.410 8.998 0.412 RESID 68 (H): N 118.380 118.380 122.538 -4.158 RESID 68 (H): HA 5.240 5.240 5.215 0.025 RESID 68 (H): C 173.150 173.150 173.597 -0.447 RESID 68 (H): CA 55.000 55.000 54.492 0.508 RESID 68 (H): CB 30.530 30.530 32.140 -1.610 RESID 68 (H): H 9.230 9.230 8.622 0.608 RESID 69 (L): N 124.460 124.460 129.677 -5.217 RESID 69 (L): HA 5.190 5.190 4.914 0.276 RESID 69 (L): C 175.270 175.270 174.666 0.604 RESID 69 (L): CA 53.890 53.890 53.379 0.511 RESID 69 (L): CB 44.380 44.380 43.614 0.766 RESID 69 (L): H 8.340 8.340 7.812 0.528 RESID 70 (V): N 126.940 126.940 127.887 -0.947 RESID 70 (V): HA 4.350 4.350 4.307 0.043 RESID 70 (V): C 174.000 174.000 174.673 -0.673 RESID 70 (V): CA 60.800 60.800 60.782 0.018 RESID 70 (V): CB 34.910 34.910 34.221 0.689 RESID 70 (V): H 9.200 9.200 8.968 0.232 RESID 71 (L): N 123.130 123.130 126.384 -3.254 RESID 71 (L): HA 5.060 5.060 4.548 0.512 RESID 71 (L): C 177.830 177.830 176.492 1.338 RESID 71 (L): CA 53.940 53.940 53.888 0.052 RESID 71 (L): CB 42.850 42.850 43.476 -0.626 RESID 71 (L): H 8.120 8.120 8.522 -0.402 RESID 72 (R): N 123.490 123.490 125.649 -2.159 RESID 72 (R): HA 4.301 4.301 4.296 0.005 RESID 72 (R): C 175.350 175.350 175.032 0.318 RESID 72 (R): CA 55.610 55.610 56.687 -1.077 RESID 72 (R): CB 31.350 31.350 30.424 0.926 RESID 72 (R): H 8.580 8.580 8.423 0.157 N HA C CA CB H RESID 3 (I): -2.346 -0.259 -0.603 0.364 0.105 -0.142 RESID 4 (F): -0.009 0.081 0.349 -0.417 -0.608 -0.104 RESID 5 (V): -0.550 -0.173 0.469 -0.476 -1.004 0.001 RESID 6 (K): -0.819 0.173 0.857 0.129 -0.658 -0.445 RESID 7 (T): -2.721 0.489 0.434 -0.038 0.467 0.248 RESID 8 (L): 2.343 -0.170 0.974 0.477 0.237 0.303 RESID 9 (T): -1.862 0.049 -0.189 -0.081 0.469 -0.047 RESID 10 (G): -1.590 ----- 0.036 0.367 ----- -0.017 RESID 11 (K): -0.781 -0.032 0.139 0.032 -0.388 -0.531 RESID 12 (T): -0.513 0.211 -0.382 -0.959 0.220 0.280 RESID 13 (I): -0.257 -0.018 0.104 -0.729 -0.094 0.493 RESID 14 (T): -1.796 -0.001 -0.203 0.189 0.009 0.441 RESID 15 (L): -1.921 0.082 -0.919 -0.600 2.350 -0.106 RESID 16 (E): -3.137 -0.014 -0.093 -0.950 -0.861 -0.606 RESID 17 (V): -3.789 -0.238 -0.781 -0.248 1.054 -0.022 RESID 18 (E): -3.897 0.232 0.425 0.515 -0.071 0.107 RESID 19 (P): ----- -0.162 -2.277 0.349 -0.026 ----- RESID 20 (S): -8.399 0.036 0.086 -2.569 0.647 -1.106 RESID 21 (D): 0.365 -0.103 0.488 1.066 -0.759 0.253 RESID 22 (T): -5.580 -0.070 0.399 -0.824 0.474 -1.012 RESID 23 (I): 0.339 -0.129 1.245 -0.142 -1.782 0.278 RESID 24 (E): 0.337 -0.029 0.185 0.258 -1.134 1.333 RESID 25 (N): 1.923 0.061 0.590 -0.055 0.009 0.334 RESID 26 (V): -0.079 -0.206 0.500 0.595 -0.622 -0.047 RESID 27 (K): -1.131 0.348 1.711 -0.251 1.399 0.085 RESID 28 (A): 2.000 -0.173 1.374 1.419 -0.881 0.166 RESID 29 (K): -0.468 0.204 1.395 0.095 0.901 -0.300 RESID 30 (I): 1.356 -0.160 1.166 0.831 -1.171 0.109 RESID 31 (Q): 2.891 -0.167 0.728 0.886 -0.738 0.804 RESID 32 (D): 0.369 -0.039 -0.503 0.282 -0.254 0.005 RESID 33 (K): -3.135 -0.002 -0.322 0.380 0.703 -0.164 RESID 34 (E): -1.213 0.172 0.291 -0.562 1.597 0.725 RESID 35 (G): -0.874 ----- -0.157 0.087 ----- 0.438 RESID 36 (I): -1.883 0.093 -1.114 0.074 1.809 -1.583 RESID 37 (P): ----- 0.085 0.780 -0.180 0.692 ----- RESID 38 (P): ----- -0.052 -0.342 0.456 1.108 ----- RESID 39 (D): -3.627 0.038 -0.765 -1.204 -0.892 0.002 RESID 40 (Q): -0.393 0.097 -0.458 0.303 1.076 -0.180 RESID 41 (Q): -1.702 -0.514 0.868 0.462 1.647 0.116 RESID 42 (R): 0.515 -0.147 -0.255 0.162 -1.687 0.025 RESID 43 (L): 0.045 ----- -0.653 -0.996 1.127 0.096 RESID 44 (I): 0.517 0.068 1.564 -1.865 0.345 0.870 RESID 45 (F): -1.563 0.085 -0.571 1.103 0.036 -0.136 RESID 46 (A): 6.263 0.177 -0.632 0.424 0.177 0.635 RESID 47 (G): -2.941 ----- -0.502 0.286 ----- -0.285 RESID 48 (K): 0.155 -0.043 -0.395 -0.363 -0.462 -0.018 RESID 49 (Q): -2.678 0.033 0.048 -0.718 -0.654 -0.042 RESID 50 (L): -1.828 -0.449 0.371 -0.001 -0.734 -0.216 RESID 51 (E): -1.870 -0.040 -1.234 0.275 0.836 -0.311 RESID 52 (D): -6.226 -0.004 -0.605 -1.158 0.015 -0.752 RESID 53 (G): 1.747 ----- 0.806 0.750 ----- 1.138 RESID 54 (R): -2.201 0.094 -0.085 -0.616 0.418 0.059 RESID 55 (T): -6.620 0.600 0.986 -1.537 2.324 0.444 RESID 56 (L): -4.818 -0.114 2.132 0.190 -1.258 -0.320 RESID 57 (S): -1.236 0.265 1.516 -0.234 -0.179 -0.168 RESID 58 (D): 2.425 -0.113 0.524 1.017 -0.693 0.027 RESID 59 (Y): -0.946 0.179 -0.647 0.182 1.692 -0.144 RESID 60 (N): -0.927 -0.081 -0.157 -0.157 -0.261 0.300 RESID 61 (I): -1.113 -0.545 -0.692 0.992 0.101 -0.686 RESID 62 (Q): -0.418 -0.297 0.278 -0.109 -1.487 -0.351 RESID 63 (K): -0.536 -0.141 -0.919 0.351 0.343 -0.160 RESID 64 (E): -4.795 -0.182 -0.563 0.234 -3.080 0.384 RESID 65 (S): 0.275 0.246 -1.594 0.530 0.963 -0.050 RESID 66 (T): -1.778 0.003 -0.277 0.505 -0.057 0.461 RESID 67 (L): 0.211 0.491 0.507 -0.277 0.852 0.412 RESID 68 (H): -4.158 0.025 -0.447 0.508 -1.610 0.608 RESID 69 (L): -5.217 0.276 0.604 0.511 0.766 0.528 RESID 70 (V): -0.947 0.043 -0.673 0.018 0.689 0.232 RESID 71 (L): -3.254 0.512 1.338 0.052 -0.626 -0.402 RESID 72 (R): -2.159 0.005 0.318 -1.077 0.926 0.157 DATA CS_STAT_INFO N RMS: 2.734 ppm Count: 68 Average Difference: 1.267 +/- 2.441 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 74 Average Difference: -0.045 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.826 ppm Count: 71 Average Difference: -0.105 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 0.703 ppm Count: 71 Average Difference: 0.022 +/- 0.708 ppm DATA CS_STAT_INFO CB RMS: 1.017 ppm Count: 67 Average Difference: -0.060 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 68 Average Difference: -0.044 +/- 0.487 ppm ############################################################################ For conformer 164: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.830 2.390 RESID 2 (Q): HA 5.249 5.249 5.161 0.088 RESID 2 (Q): C 175.920 175.920 174.801 1.119 RESID 2 (Q): CA 55.080 55.080 54.982 0.098 RESID 2 (Q): CB 30.760 30.760 30.158 0.602 RESID 2 (Q): H 8.900 8.900 8.393 0.507 RESID 3 (I): N 115.340 115.340 117.765 -2.425 RESID 3 (I): HA 4.213 4.213 4.267 -0.054 RESID 3 (I): C 172.450 172.450 173.522 -1.072 RESID 3 (I): CA 59.570 59.570 59.832 -0.262 RESID 3 (I): CB 42.210 42.210 41.586 0.624 RESID 3 (I): H 8.320 8.320 8.634 -0.314 RESID 4 (F): N 118.110 118.110 121.899 -3.789 RESID 4 (F): HA 5.630 5.630 5.458 0.172 RESID 4 (F): C 175.320 175.320 175.649 -0.329 RESID 4 (F): CA 55.210 55.210 55.737 -0.527 RESID 4 (F): CB 41.480 41.480 41.326 0.154 RESID 4 (F): H 8.610 8.610 8.634 -0.024 RESID 5 (V): N 121.000 121.000 121.682 -0.682 RESID 5 (V): HA 4.725 4.725 4.917 -0.192 RESID 5 (V): C 174.870 174.870 174.394 0.476 RESID 5 (V): CA 60.620 60.620 61.296 -0.676 RESID 5 (V): CB 34.230 34.230 34.171 0.059 RESID 5 (V): H 9.300 9.300 9.308 -0.008 RESID 6 (K): N 127.520 127.520 128.205 -0.685 RESID 6 (K): HA 5.367 5.367 5.489 -0.122 RESID 6 (K): C 177.140 177.140 176.125 1.015 RESID 6 (K): CA 54.520 54.520 53.885 0.635 RESID 6 (K): CB 35.050 35.050 36.594 -1.544 RESID 6 (K): H 8.820 8.820 9.285 -0.465 RESID 7 (T): N 115.400 115.400 117.305 -1.905 RESID 7 (T): HA 4.970 4.970 4.542 0.428 RESID 7 (T): C 176.910 176.910 176.633 0.277 RESID 7 (T): CA 60.470 60.470 61.342 -0.872 RESID 7 (T): CB 70.630 70.630 70.065 0.565 RESID 7 (T): H 8.730 8.730 8.809 -0.079 RESID 8 (L): N 121.330 121.330 122.795 -1.465 RESID 8 (L): HA 4.310 4.310 4.272 0.038 RESID 8 (L): C 178.800 178.800 177.128 1.672 RESID 8 (L): CA 57.580 57.580 57.939 -0.359 RESID 8 (L): CB 41.970 41.970 42.012 -0.042 RESID 8 (L): H 9.100 9.100 8.306 0.794 RESID 9 (T): N 105.590 105.590 108.093 -2.503 RESID 9 (T): HA 4.428 4.428 4.316 0.112 RESID 9 (T): C 175.520 175.520 175.227 0.293 RESID 9 (T): CA 61.400 61.400 62.407 -1.007 RESID 9 (T): CB 69.140 69.140 69.073 0.067 RESID 9 (T): H 7.630 7.630 7.492 0.138 RESID 10 (G): N 108.890 108.890 109.896 -1.006 RESID 10 (G): C 174.070 174.070 173.624 0.446 RESID 10 (G): CA 45.460 45.460 44.803 0.657 RESID 10 (G): H 7.810 7.810 7.611 0.199 RESID 11 (K): N 121.600 121.600 122.246 -0.646 RESID 11 (K): HA 4.361 4.361 4.277 0.084 RESID 11 (K): C 175.940 175.940 175.284 0.656 RESID 11 (K): CA 56.280 56.280 56.737 -0.457 RESID 11 (K): CB 33.200 33.200 33.391 -0.191 RESID 11 (K): H 7.280 7.280 7.633 -0.353 RESID 12 (T): N 120.440 120.440 122.002 -1.562 RESID 12 (T): HA 5.046 5.046 4.862 0.184 RESID 12 (T): C 174.320 174.320 174.565 -0.245 RESID 12 (T): CA 62.390 62.390 62.727 -0.337 RESID 12 (T): CB 69.910 69.910 69.716 0.194 RESID 12 (T): H 8.650 8.650 8.482 0.168 RESID 13 (I): N 127.110 127.110 127.597 -0.487 RESID 13 (I): HA 4.544 4.544 4.590 -0.046 RESID 13 (I): C 175.220 175.220 174.976 0.244 RESID 13 (I): CA 59.980 59.980 60.300 -0.320 RESID 13 (I): CB 40.950 40.950 41.646 -0.696 RESID 13 (I): H 9.450 9.450 9.283 0.167 RESID 14 (T): N 121.520 121.520 123.481 -1.961 RESID 14 (T): HA 4.964 4.964 4.593 0.371 RESID 14 (T): C 173.790 173.790 173.289 0.501 RESID 14 (T): CA 61.940 61.940 62.381 -0.441 RESID 14 (T): CB 69.650 69.650 69.469 0.181 RESID 14 (T): H 8.710 8.710 8.306 0.404 RESID 15 (L): N 124.800 124.800 126.743 -1.943 RESID 15 (L): HA 4.780 4.780 4.697 0.083 RESID 15 (L): C 174.670 174.670 174.988 -0.318 RESID 15 (L): CA 52.830 52.830 54.064 -1.234 RESID 15 (L): CB 47.070 47.070 46.099 0.971 RESID 15 (L): H 8.710 8.710 8.806 -0.096 RESID 16 (E): N 122.160 122.160 122.622 -0.462 RESID 16 (E): HA 4.917 4.917 5.388 -0.471 RESID 16 (E): C 175.860 175.860 176.090 -0.230 RESID 16 (E): CA 54.820 54.820 55.615 -0.795 RESID 16 (E): CB 29.450 29.450 31.028 -1.578 RESID 16 (E): H 8.140 8.140 8.677 -0.537 RESID 17 (V): N 117.210 117.210 119.565 -2.355 RESID 17 (V): HA 4.714 4.714 4.831 -0.117 RESID 17 (V): C 174.160 174.160 174.846 -0.686 RESID 17 (V): CA 58.430 58.430 58.837 -0.407 RESID 17 (V): CB 36.400 36.400 35.647 0.753 RESID 17 (V): H 8.900 8.900 8.825 0.075 RESID 18 (E): N 118.990 118.990 119.931 -0.941 RESID 18 (E): HA 5.079 5.079 4.837 0.242 RESID 18 (E): C 176.160 176.160 175.055 1.105 RESID 18 (E): CA 52.720 52.720 52.585 0.135 RESID 18 (E): CB 30.310 30.310 30.515 -0.205 RESID 18 (E): H 8.640 8.640 8.369 0.271 RESID 19 (P): HA 4.141 4.141 4.250 -0.109 RESID 19 (P): C 175.310 175.310 176.985 -1.675 RESID 19 (P): CA 65.470 65.470 65.383 0.087 RESID 19 (P): CB 31.950 31.950 32.017 -0.067 RESID 20 (S): N 103.400 103.400 109.549 -6.149 RESID 20 (S): HA 4.370 4.370 4.248 0.122 RESID 20 (S): C 174.660 174.660 174.858 -0.198 RESID 20 (S): CA 57.400 57.400 58.936 -1.536 RESID 20 (S): CB 63.370 63.370 62.765 0.605 RESID 20 (S): H 7.040 7.040 8.224 -1.184 RESID 21 (D): N 123.480 123.480 125.473 -1.993 RESID 21 (D): HA 4.695 4.695 4.724 -0.029 RESID 21 (D): C 176.360 176.360 176.245 0.115 RESID 21 (D): CA 55.700 55.700 55.200 0.500 RESID 21 (D): CB 40.800 40.800 41.308 -0.508 RESID 21 (D): H 8.030 8.030 7.990 0.040 RESID 22 (T): N 108.800 108.800 112.781 -3.981 RESID 22 (T): HA 4.920 4.920 4.707 0.213 RESID 22 (T): C 176.750 176.750 176.560 0.190 RESID 22 (T): CA 59.690 59.690 61.460 -1.770 RESID 22 (T): CB 71.200 71.200 70.382 0.818 RESID 22 (T): H 7.900 7.900 8.165 -0.265 RESID 23 (I): N 121.190 121.190 122.166 -0.976 RESID 23 (I): HA 3.657 3.657 3.743 -0.086 RESID 23 (I): C 179.040 179.040 178.019 1.021 RESID 23 (I): CA 62.260 62.260 61.848 0.412 RESID 23 (I): CB 34.350 34.350 35.379 -1.029 RESID 23 (I): H 8.560 8.560 8.990 -0.430 RESID 24 (E): N 120.830 120.830 121.171 -0.341 RESID 24 (E): HA 3.917 3.917 3.855 0.062 RESID 24 (E): C 178.640 178.640 178.552 0.088 RESID 24 (E): CA 60.220 60.220 60.096 0.124 RESID 24 (E): CB 28.280 28.280 29.482 -1.202 RESID 24 (E): H 9.760 9.760 8.185 1.575 RESID 25 (N): N 120.570 120.570 118.095 2.475 RESID 25 (N): HA 4.525 4.525 4.485 0.040 RESID 25 (N): C 178.380 178.380 177.905 0.475 RESID 25 (N): CA 56.060 56.060 56.143 -0.083 RESID 25 (N): CB 38.450 38.450 38.746 -0.296 RESID 25 (N): H 7.920 7.920 7.744 0.176 RESID 26 (V): N 121.710 121.710 120.506 1.204 RESID 26 (V): HA 3.397 3.397 3.664 -0.267 RESID 26 (V): C 177.950 177.950 177.934 0.016 RESID 26 (V): CA 67.660 67.660 66.550 1.110 RESID 26 (V): CB 30.840 30.840 31.138 -0.298 RESID 26 (V): H 8.070 8.070 8.614 -0.544 RESID 27 (K): N 118.860 118.860 120.069 -1.209 RESID 27 (K): HA 4.580 4.580 4.004 0.576 RESID 27 (K): C 180.550 180.550 179.288 1.262 RESID 27 (K): CA 59.250 59.250 59.742 -0.492 RESID 27 (K): CB 33.730 33.730 32.138 1.592 RESID 27 (K): H 8.560 8.560 8.201 0.359 RESID 28 (A): N 123.440 123.440 122.033 1.407 RESID 28 (A): HA 4.160 4.160 4.167 -0.007 RESID 28 (A): C 180.300 180.300 179.322 0.978 RESID 28 (A): CA 55.370 55.370 54.671 0.699 RESID 28 (A): CB 17.710 17.710 18.407 -0.697 RESID 28 (A): H 8.060 8.060 7.991 0.069 RESID 29 (K): N 119.940 119.940 120.028 -0.088 RESID 29 (K): HA 4.207 4.207 3.976 0.231 RESID 29 (K): C 180.320 180.320 179.141 1.179 RESID 29 (K): CA 59.650 59.650 59.817 -0.167 RESID 29 (K): CB 33.290 33.290 32.435 0.855 RESID 29 (K): H 7.850 7.850 8.152 -0.302 RESID 30 (I): N 121.080 121.080 119.274 1.806 RESID 30 (I): HA 3.507 3.507 3.621 -0.114 RESID 30 (I): C 178.310 178.310 177.347 0.963 RESID 30 (I): CA 66.150 66.150 65.282 0.868 RESID 30 (I): CB 36.800 36.800 37.681 -0.881 RESID 30 (I): H 8.280 8.280 8.356 -0.076 RESID 31 (Q): N 123.490 123.490 120.678 2.812 RESID 31 (Q): HA 3.829 3.829 4.098 -0.269 RESID 31 (Q): C 178.890 178.890 178.427 0.463 RESID 31 (Q): CA 60.000 60.000 59.172 0.827 RESID 31 (Q): CB 27.720 27.720 28.462 -0.742 RESID 31 (Q): H 8.580 8.580 7.929 0.651 RESID 32 (D): N 119.360 119.360 118.005 1.355 RESID 32 (D): HA 4.354 4.354 4.461 -0.107 RESID 32 (D): C 177.250 177.250 177.973 -0.723 RESID 32 (D): CA 57.190 57.190 56.294 0.896 RESID 32 (D): CB 40.580 40.580 40.740 -0.160 RESID 32 (D): H 8.010 8.010 7.813 0.197 RESID 33 (K): N 115.130 115.130 118.951 -3.821 RESID 33 (K): HA 4.337 4.337 4.260 0.077 RESID 33 (K): C 177.870 177.870 178.269 -0.399 RESID 33 (K): CA 58.050 58.050 58.135 -0.085 RESID 33 (K): CB 34.170 34.170 33.037 1.133 RESID 33 (K): H 7.430 7.430 7.470 -0.040 RESID 34 (E): N 113.870 113.870 115.680 -1.810 RESID 34 (E): HA 4.625 4.625 4.414 0.211 RESID 34 (E): C 177.840 177.840 177.014 0.826 RESID 34 (E): CA 55.170 55.170 55.311 -0.141 RESID 34 (E): CB 32.660 32.660 30.971 1.688 RESID 34 (E): H 8.740 8.740 8.034 0.706 RESID 35 (G): N 108.650 108.650 108.041 0.609 RESID 35 (G): C 173.960 173.960 174.495 -0.535 RESID 35 (G): CA 46.080 46.080 45.555 0.525 RESID 35 (G): H 8.530 8.530 7.998 0.532 RESID 36 (I): N 119.880 119.880 117.525 2.355 RESID 36 (I): HA 4.445 4.445 4.635 -0.190 RESID 36 (I): C 173.590 173.590 173.802 -0.212 RESID 36 (I): CA 57.750 57.750 57.455 0.295 RESID 36 (I): CB 40.580 40.580 39.123 1.457 RESID 36 (I): H 6.150 6.150 7.514 -1.364 RESID 37 (P): HA 4.634 4.634 4.706 -0.072 RESID 37 (P): C 176.940 176.940 176.061 0.879 RESID 37 (P): CA 61.660 61.660 61.284 0.376 RESID 37 (P): CB 31.850 31.850 30.892 0.958 RESID 38 (P): HA 4.117 4.117 4.161 -0.044 RESID 38 (P): C 178.320 178.320 178.774 -0.454 RESID 38 (P): CA 66.260 66.260 65.611 0.649 RESID 38 (P): CB 32.890 32.890 31.783 1.107 RESID 39 (D): N 113.380 113.380 117.075 -3.695 RESID 39 (D): HA 4.430 4.430 4.378 0.052 RESID 39 (D): C 177.090 177.090 177.090 0.000 RESID 39 (D): CA 55.640 55.640 56.278 -0.638 RESID 39 (D): CB 39.540 39.540 40.524 -0.984 RESID 39 (D): H 8.550 8.550 8.585 -0.035 RESID 40 (Q): N 116.780 116.780 116.066 0.714 RESID 40 (Q): HA 4.464 4.464 4.292 0.172 RESID 40 (Q): C 175.380 175.380 175.904 -0.524 RESID 40 (Q): CA 55.640 55.640 55.855 -0.215 RESID 40 (Q): CB 30.140 30.140 29.420 0.720 RESID 40 (Q): H 7.820 7.820 7.667 0.153 RESID 41 (Q): N 117.720 117.720 119.001 -1.281 RESID 41 (Q): HA 4.244 4.244 4.705 -0.461 RESID 41 (Q): C 176.300 176.300 175.724 0.576 RESID 41 (Q): CA 56.470 56.470 55.475 0.995 RESID 41 (Q): CB 31.650 31.650 29.549 2.100 RESID 41 (Q): H 7.480 7.480 7.425 0.055 RESID 42 (R): N 122.680 122.680 126.067 -3.387 RESID 42 (R): HA 4.500 4.500 4.623 -0.123 RESID 42 (R): C 174.050 174.050 173.868 0.182 RESID 42 (R): CA 55.050 55.050 54.021 1.029 RESID 42 (R): CB 31.750 31.750 32.046 -0.296 RESID 42 (R): H 8.530 8.530 8.449 0.081 RESID 43 (L): N 124.040 124.040 128.852 -4.812 RESID 43 (L): C 175.290 175.290 174.845 0.445 RESID 43 (L): CA 52.980 52.980 53.792 -0.812 RESID 43 (L): CB 45.790 45.790 45.804 -0.014 RESID 43 (L): H 8.820 8.820 8.777 0.043 RESID 44 (I): N 121.920 121.920 121.853 0.067 RESID 44 (I): HA 4.992 4.992 4.974 0.018 RESID 44 (I): C 176.060 176.060 173.307 2.753 RESID 44 (I): CA 58.980 58.980 58.319 0.661 RESID 44 (I): CB 41.420 41.420 41.135 0.285 RESID 44 (I): H 9.030 9.030 8.916 0.114 RESID 45 (F): N 125.390 125.390 124.964 0.426 RESID 45 (F): HA 5.045 5.045 4.971 0.074 RESID 45 (F): C 174.470 174.470 175.132 -0.662 RESID 45 (F): CA 57.020 57.020 56.163 0.857 RESID 45 (F): CB 43.760 43.760 42.310 1.450 RESID 45 (F): H 8.830 8.830 7.974 0.856 RESID 46 (A): N 132.200 132.200 130.713 1.487 RESID 46 (A): HA 3.690 3.690 3.715 -0.025 RESID 46 (A): C 177.290 177.290 177.426 -0.136 RESID 46 (A): CA 52.540 52.540 52.742 -0.202 RESID 46 (A): CB 16.570 16.570 16.527 0.043 RESID 46 (A): H 8.810 8.810 8.552 0.258 RESID 47 (G): N 102.340 102.340 103.569 -1.229 RESID 47 (G): C 173.810 173.810 174.360 -0.550 RESID 47 (G): CA 45.350 45.350 45.263 0.087 RESID 47 (G): H 8.130 8.130 8.466 -0.336 RESID 48 (K): N 121.570 121.570 120.843 0.727 RESID 48 (K): HA 4.622 4.622 4.604 0.019 RESID 48 (K): C 174.700 174.700 175.438 -0.738 RESID 48 (K): CA 54.550 54.550 54.964 -0.414 RESID 48 (K): CB 34.530 34.530 34.278 0.252 RESID 48 (K): H 7.980 7.980 7.990 -0.010 RESID 49 (Q): N 122.410 122.410 123.975 -1.565 RESID 49 (Q): HA 4.560 4.560 4.301 0.260 RESID 49 (Q): C 175.670 175.670 175.887 -0.217 RESID 49 (Q): CA 55.740 55.740 55.820 -0.080 RESID 49 (Q): CB 29.000 29.000 28.446 0.554 RESID 49 (Q): H 8.600 8.600 8.616 -0.016 RESID 50 (L): N 125.520 125.520 126.018 -0.498 RESID 50 (L): HA 4.090 4.090 3.803 0.287 RESID 50 (L): C 176.660 176.660 176.421 0.239 RESID 50 (L): CA 54.240 54.240 54.316 -0.076 RESID 50 (L): CB 41.570 41.570 41.541 0.029 RESID 50 (L): H 8.530 8.530 8.059 0.471 RESID 51 (E): N 122.940 122.940 122.794 0.146 RESID 51 (E): HA 4.488 4.488 4.594 -0.106 RESID 51 (E): C 175.870 175.870 176.454 -0.584 RESID 51 (E): CA 55.960 55.960 55.303 0.657 RESID 51 (E): CB 31.570 31.570 32.024 -0.454 RESID 51 (E): H 8.400 8.400 8.458 -0.058 RESID 52 (D): N 120.030 120.030 124.195 -4.165 RESID 52 (D): HA 4.359 4.359 4.374 -0.015 RESID 52 (D): C 177.330 177.330 178.081 -0.751 RESID 52 (D): CA 56.960 56.960 58.433 -1.473 RESID 52 (D): CB 40.850 40.850 40.706 0.144 RESID 52 (D): H 8.160 8.160 8.917 -0.757 RESID 53 (G): N 106.660 106.660 105.269 1.391 RESID 53 (G): C 174.870 174.870 174.223 0.647 RESID 53 (G): CA 45.170 45.170 44.933 0.237 RESID 53 (G): H 9.390 9.390 8.391 0.999 RESID 54 (R): N 119.050 119.050 119.924 -0.874 RESID 54 (R): HA 4.695 4.695 4.728 -0.033 RESID 54 (R): C 175.350 175.350 175.196 0.154 RESID 54 (R): CA 54.390 54.390 54.057 0.333 RESID 54 (R): CB 32.650 32.650 33.404 -0.754 RESID 54 (R): H 7.460 7.460 7.653 -0.193 RESID 55 (T): N 108.400 108.400 111.723 -3.323 RESID 55 (T): HA 5.240 5.240 5.013 0.227 RESID 55 (T): C 176.560 176.560 176.512 0.048 RESID 55 (T): CA 59.690 59.690 59.921 -0.231 RESID 55 (T): CB 72.260 72.260 70.870 1.390 RESID 55 (T): H 8.730 8.730 8.682 0.048 RESID 56 (L): N 117.920 117.920 120.369 -2.449 RESID 56 (L): HA 4.060 4.060 3.935 0.125 RESID 56 (L): C 180.810 180.810 178.740 2.070 RESID 56 (L): CA 58.710 58.710 58.258 0.452 RESID 56 (L): CB 40.370 40.370 41.031 -0.661 RESID 56 (L): H 8.140 8.140 8.613 -0.473 RESID 57 (S): N 113.330 113.330 114.582 -1.252 RESID 57 (S): HA 4.370 4.370 4.231 0.139 RESID 57 (S): C 178.310 178.310 177.082 1.228 RESID 57 (S): CA 61.080 61.080 61.487 -0.407 RESID 57 (S): CB 62.530 62.530 62.370 0.160 RESID 57 (S): H 8.470 8.470 8.141 0.329 RESID 58 (D): N 124.190 124.190 123.677 0.513 RESID 58 (D): HA 4.296 4.296 4.322 -0.026 RESID 58 (D): C 177.400 177.400 177.349 0.051 RESID 58 (D): CA 57.180 57.180 57.005 0.175 RESID 58 (D): CB 40.100 40.100 40.529 -0.430 RESID 58 (D): H 7.930 7.930 7.837 0.093 RESID 59 (Y): N 115.510 115.510 115.606 -0.096 RESID 59 (Y): HA 4.670 4.670 4.526 0.144 RESID 59 (Y): C 174.700 174.700 174.773 -0.073 RESID 59 (Y): CA 58.250 58.250 58.055 0.195 RESID 59 (Y): CB 40.070 40.070 38.544 1.526 RESID 59 (Y): H 7.250 7.250 7.498 -0.248 RESID 60 (N): N 115.900 115.900 117.112 -1.212 RESID 60 (N): HA 4.355 4.355 4.355 -0.000 RESID 60 (N): C 174.340 174.340 174.637 -0.297 RESID 60 (N): CA 54.120 54.120 54.004 0.116 RESID 60 (N): CB 37.410 37.410 37.083 0.327 RESID 60 (N): H 8.150 8.150 7.844 0.306 RESID 61 (I): N 118.600 118.600 119.075 -0.475 RESID 61 (I): HA 3.393 3.393 3.592 -0.199 RESID 61 (I): C 174.610 174.610 175.240 -0.630 RESID 61 (I): CA 62.420 62.420 61.437 0.983 RESID 61 (I): CB 36.740 36.740 37.931 -1.191 RESID 61 (I): H 7.250 7.250 8.027 -0.777 RESID 62 (Q): N 124.740 124.740 125.238 -0.498 RESID 62 (Q): HA 4.506 4.506 4.807 -0.301 RESID 62 (Q): C 175.970 175.970 175.529 0.441 RESID 62 (Q): CA 53.660 53.660 53.377 0.283 RESID 62 (Q): CB 31.650 31.650 32.098 -0.448 RESID 62 (Q): H 7.610 7.610 7.865 -0.255 RESID 63 (K): N 120.300 120.300 121.806 -1.506 RESID 63 (K): HA 4.001 4.001 4.085 -0.084 RESID 63 (K): C 175.810 175.810 176.684 -0.874 RESID 63 (K): CA 57.790 57.790 57.489 0.301 RESID 63 (K): CB 32.650 32.650 32.247 0.403 RESID 63 (K): H 8.490 8.490 8.695 -0.205 RESID 64 (E): N 113.950 113.950 116.301 -2.351 RESID 64 (E): HA 3.465 3.465 3.877 -0.412 RESID 64 (E): C 175.250 175.250 175.869 -0.619 RESID 64 (E): CA 57.890 57.890 58.299 -0.409 RESID 64 (E): CB 25.900 25.900 28.744 -2.844 RESID 64 (E): H 9.280 9.280 9.117 0.163 RESID 65 (S): N 114.730 114.730 116.544 -1.814 RESID 65 (S): HA 4.640 4.640 4.470 0.170 RESID 65 (S): C 172.160 172.160 173.962 -1.802 RESID 65 (S): CA 60.890 60.890 60.903 -0.013 RESID 65 (S): CB 64.910 64.910 63.963 0.947 RESID 65 (S): H 7.670 7.670 7.679 -0.009 RESID 66 (T): N 117.110 117.110 120.292 -3.182 RESID 66 (T): HA 5.270 5.270 5.169 0.101 RESID 66 (T): C 173.950 173.950 174.214 -0.264 RESID 66 (T): CA 62.340 62.340 62.254 0.086 RESID 66 (T): CB 70.080 70.080 69.863 0.217 RESID 66 (T): H 8.730 8.730 8.248 0.482 RESID 67 (L): N 127.110 127.110 126.908 0.202 RESID 67 (L): HA 5.060 5.060 4.915 0.145 RESID 67 (L): C 175.770 175.770 175.192 0.578 RESID 67 (L): CA 53.900 53.900 54.011 -0.111 RESID 67 (L): CB 44.260 44.260 44.316 -0.056 RESID 67 (L): H 9.410 9.410 8.698 0.712 RESID 68 (H): N 118.380 118.380 122.631 -4.251 RESID 68 (H): HA 5.240 5.240 5.370 -0.130 RESID 68 (H): C 173.150 173.150 173.514 -0.364 RESID 68 (H): CA 55.000 55.000 54.597 0.403 RESID 68 (H): CB 30.530 30.530 32.910 -2.380 RESID 68 (H): H 9.230 9.230 8.970 0.260 RESID 69 (L): N 124.460 124.460 128.332 -3.872 RESID 69 (L): HA 5.190 5.190 5.219 -0.029 RESID 69 (L): C 175.270 175.270 174.160 1.110 RESID 69 (L): CA 53.890 53.890 53.240 0.650 RESID 69 (L): CB 44.380 44.380 45.159 -0.779 RESID 69 (L): H 8.340 8.340 8.228 0.112 RESID 70 (V): N 126.940 126.940 123.800 3.140 RESID 70 (V): HA 4.350 4.350 4.368 -0.018 RESID 70 (V): C 174.000 174.000 174.422 -0.422 RESID 70 (V): CA 60.800 60.800 60.437 0.363 RESID 70 (V): CB 34.910 34.910 35.966 -1.056 RESID 70 (V): H 9.200 9.200 8.993 0.207 RESID 71 (L): N 123.130 123.130 123.254 -0.124 RESID 71 (L): HA 5.060 5.060 5.076 -0.016 RESID 71 (L): C 177.830 177.830 177.090 0.740 RESID 71 (L): CA 53.940 53.940 53.148 0.792 RESID 71 (L): CB 42.850 42.850 43.098 -0.248 RESID 71 (L): H 8.120 8.120 8.310 -0.190 RESID 72 (R): N 123.490 123.490 123.502 -0.012 RESID 72 (R): HA 4.301 4.301 4.255 0.046 RESID 72 (R): C 175.350 175.350 175.234 0.116 RESID 72 (R): CA 55.610 55.610 56.399 -0.789 RESID 72 (R): CB 31.350 31.350 30.233 1.117 RESID 72 (R): H 8.580 8.580 8.135 0.445 N HA C CA CB H RESID 3 (I): -2.425 -0.054 -1.072 -0.262 0.624 -0.314 RESID 4 (F): -3.789 0.172 -0.329 -0.527 0.154 -0.024 RESID 5 (V): -0.682 -0.192 0.476 -0.676 0.059 -0.008 RESID 6 (K): -0.685 -0.122 1.015 0.635 -1.544 -0.465 RESID 7 (T): -1.905 0.428 0.277 -0.872 0.565 -0.079 RESID 8 (L): -1.465 0.038 1.672 -0.359 -0.042 0.794 RESID 9 (T): -2.503 0.112 0.293 -1.007 0.067 0.138 RESID 10 (G): -1.006 ----- 0.446 0.657 ----- 0.199 RESID 11 (K): -0.646 0.084 0.656 -0.457 -0.191 -0.353 RESID 12 (T): -1.562 0.184 -0.245 -0.337 0.194 0.168 RESID 13 (I): -0.487 -0.046 0.244 -0.320 -0.696 0.167 RESID 14 (T): -1.961 0.371 0.501 -0.441 0.181 0.404 RESID 15 (L): -1.943 0.083 -0.318 -1.234 0.971 -0.096 RESID 16 (E): -0.462 -0.471 -0.230 -0.795 -1.578 -0.537 RESID 17 (V): -2.355 -0.117 -0.686 -0.407 0.753 0.075 RESID 18 (E): -0.941 0.242 1.105 0.135 -0.205 0.271 RESID 19 (P): ----- -0.109 -1.675 0.087 -0.067 ----- RESID 20 (S): -6.149 0.122 -0.198 -1.536 0.605 -1.184 RESID 21 (D): -1.993 -0.029 0.115 0.500 -0.508 0.040 RESID 22 (T): -3.981 0.213 0.190 -1.770 0.818 -0.265 RESID 23 (I): -0.976 -0.086 1.021 0.412 -1.029 -0.430 RESID 24 (E): -0.341 0.062 0.088 0.124 -1.202 1.575 RESID 25 (N): 2.475 0.040 0.475 -0.083 -0.296 0.176 RESID 26 (V): 1.204 -0.267 0.016 1.110 -0.298 -0.544 RESID 27 (K): -1.209 0.576 1.262 -0.492 1.592 0.359 RESID 28 (A): 1.407 -0.007 0.978 0.699 -0.697 0.069 RESID 29 (K): -0.088 0.231 1.179 -0.167 0.855 -0.302 RESID 30 (I): 1.806 -0.114 0.963 0.868 -0.881 -0.076 RESID 31 (Q): 2.812 -0.269 0.463 0.827 -0.742 0.651 RESID 32 (D): 1.355 -0.107 -0.723 0.896 -0.160 0.197 RESID 33 (K): -3.821 0.077 -0.399 -0.085 1.133 -0.040 RESID 34 (E): -1.810 0.211 0.826 -0.141 1.688 0.706 RESID 35 (G): 0.609 ----- -0.535 0.525 ----- 0.532 RESID 36 (I): 2.355 -0.190 -0.212 0.295 1.457 -1.364 RESID 37 (P): ----- -0.072 0.879 0.376 0.958 ----- RESID 38 (P): ----- -0.044 -0.454 0.649 1.107 ----- RESID 39 (D): -3.695 0.052 0.000 -0.638 -0.984 -0.035 RESID 40 (Q): 0.714 0.172 -0.524 -0.215 0.720 0.153 RESID 41 (Q): -1.281 -0.461 0.576 0.995 2.100 0.055 RESID 42 (R): -3.387 -0.123 0.182 1.029 -0.296 0.081 RESID 43 (L): -4.812 ----- 0.445 -0.812 -0.014 0.043 RESID 44 (I): 0.067 0.018 2.753 0.661 0.285 0.114 RESID 45 (F): 0.426 0.074 -0.662 0.857 1.450 0.856 RESID 46 (A): 1.487 -0.025 -0.136 -0.202 0.043 0.258 RESID 47 (G): -1.229 ----- -0.550 0.087 ----- -0.336 RESID 48 (K): 0.727 0.019 -0.738 -0.414 0.252 -0.010 RESID 49 (Q): -1.565 0.260 -0.217 -0.080 0.554 -0.016 RESID 50 (L): -0.498 0.287 0.239 -0.076 0.029 0.471 RESID 51 (E): 0.146 -0.106 -0.584 0.657 -0.454 -0.058 RESID 52 (D): -4.165 -0.015 -0.751 -1.473 0.144 -0.757 RESID 53 (G): 1.391 ----- 0.647 0.237 ----- 0.999 RESID 54 (R): -0.874 -0.033 0.154 0.333 -0.754 -0.193 RESID 55 (T): -3.323 0.227 0.048 -0.231 1.390 0.048 RESID 56 (L): -2.449 0.125 2.070 0.452 -0.661 -0.473 RESID 57 (S): -1.252 0.139 1.228 -0.407 0.160 0.329 RESID 58 (D): 0.513 -0.026 0.051 0.175 -0.430 0.093 RESID 59 (Y): -0.096 0.144 -0.073 0.195 1.526 -0.248 RESID 60 (N): -1.212 -0.000 -0.297 0.116 0.327 0.306 RESID 61 (I): -0.475 -0.199 -0.630 0.983 -1.191 -0.777 RESID 62 (Q): -0.498 -0.301 0.441 0.283 -0.448 -0.255 RESID 63 (K): -1.506 -0.084 -0.874 0.301 0.403 -0.205 RESID 64 (E): -2.351 -0.412 -0.619 -0.409 -2.844 0.163 RESID 65 (S): -1.814 0.170 -1.802 -0.013 0.947 -0.009 RESID 66 (T): -3.182 0.101 -0.264 0.086 0.217 0.482 RESID 67 (L): 0.202 0.145 0.578 -0.111 -0.056 0.712 RESID 68 (H): -4.251 -0.130 -0.364 0.403 -2.380 0.260 RESID 69 (L): -3.872 -0.029 1.110 0.650 -0.779 0.112 RESID 70 (V): 3.140 -0.018 -0.422 0.363 -1.056 0.207 RESID 71 (L): -0.124 -0.016 0.740 0.792 -0.248 -0.190 RESID 72 (R): -0.012 0.046 0.116 -0.789 1.117 0.445 DATA CS_STAT_INFO N RMS: 2.191 ppm Count: 68 Average Difference: 0.998 +/- 1.965 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 74 Average Difference: -0.044 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.805 ppm Count: 71 Average Difference: -0.156 +/- 0.796 ppm DATA CS_STAT_INFO CA RMS: 0.636 ppm Count: 71 Average Difference: -0.010 +/- 0.641 ppm DATA CS_STAT_INFO CB RMS: 0.942 ppm Count: 67 Average Difference: -0.050 +/- 0.948 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 68 Average Difference: -0.053 +/- 0.469 ppm ############################################################################ For conformer 165: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.116 3.104 RESID 2 (Q): HA 5.249 5.249 5.408 -0.159 RESID 2 (Q): C 175.920 175.920 176.189 -0.269 RESID 2 (Q): CA 55.080 55.080 55.257 -0.177 RESID 2 (Q): CB 30.760 30.760 29.864 0.896 RESID 2 (Q): H 8.900 8.900 8.395 0.505 RESID 3 (I): N 115.340 115.340 117.256 -1.916 RESID 3 (I): HA 4.213 4.213 4.316 -0.103 RESID 3 (I): C 172.450 172.450 173.614 -1.164 RESID 3 (I): CA 59.570 59.570 59.194 0.376 RESID 3 (I): CB 42.210 42.210 41.767 0.444 RESID 3 (I): H 8.320 8.320 8.516 -0.196 RESID 4 (F): N 118.110 118.110 119.932 -1.822 RESID 4 (F): HA 5.630 5.630 5.403 0.227 RESID 4 (F): C 175.320 175.320 175.190 0.130 RESID 4 (F): CA 55.210 55.210 54.687 0.523 RESID 4 (F): CB 41.480 41.480 40.760 0.720 RESID 4 (F): H 8.610 8.610 8.419 0.191 RESID 5 (V): N 121.000 121.000 123.685 -2.685 RESID 5 (V): HA 4.725 4.725 4.948 -0.223 RESID 5 (V): C 174.870 174.870 174.821 0.049 RESID 5 (V): CA 60.620 60.620 61.290 -0.670 RESID 5 (V): CB 34.230 34.230 33.758 0.471 RESID 5 (V): H 9.300 9.300 8.633 0.667 RESID 6 (K): N 127.520 127.520 129.221 -1.701 RESID 6 (K): HA 5.367 5.367 5.154 0.213 RESID 6 (K): C 177.140 177.140 176.068 1.072 RESID 6 (K): CA 54.520 54.520 54.054 0.466 RESID 6 (K): CB 35.050 35.050 36.186 -1.136 RESID 6 (K): H 8.820 8.820 9.305 -0.485 RESID 7 (T): N 115.400 115.400 117.669 -2.269 RESID 7 (T): HA 4.970 4.970 4.655 0.315 RESID 7 (T): C 176.910 176.910 176.341 0.569 RESID 7 (T): CA 60.470 60.470 61.131 -0.661 RESID 7 (T): CB 70.630 70.630 70.323 0.307 RESID 7 (T): H 8.730 8.730 8.606 0.124 RESID 8 (L): N 121.330 121.330 125.339 -4.009 RESID 8 (L): HA 4.310 4.310 4.368 -0.058 RESID 8 (L): C 178.800 178.800 177.848 0.952 RESID 8 (L): CA 57.580 57.580 57.706 -0.126 RESID 8 (L): CB 41.970 41.970 42.043 -0.073 RESID 8 (L): H 9.100 9.100 8.608 0.492 RESID 9 (T): N 105.590 105.590 108.824 -3.234 RESID 9 (T): HA 4.428 4.428 4.267 0.161 RESID 9 (T): C 175.520 175.520 175.646 -0.126 RESID 9 (T): CA 61.400 61.400 62.189 -0.789 RESID 9 (T): CB 69.140 69.140 69.130 0.010 RESID 9 (T): H 7.630 7.630 7.504 0.126 RESID 10 (G): N 108.890 108.890 111.242 -2.352 RESID 10 (G): C 174.070 174.070 173.553 0.517 RESID 10 (G): CA 45.460 45.460 44.984 0.476 RESID 10 (G): H 7.810 7.810 8.102 -0.292 RESID 11 (K): N 121.600 121.600 123.451 -1.851 RESID 11 (K): HA 4.361 4.361 4.333 0.028 RESID 11 (K): C 175.940 175.940 176.135 -0.195 RESID 11 (K): CA 56.280 56.280 55.853 0.427 RESID 11 (K): CB 33.200 33.200 33.025 0.175 RESID 11 (K): H 7.280 7.280 8.003 -0.723 RESID 12 (T): N 120.440 120.440 122.502 -2.062 RESID 12 (T): HA 5.046 5.046 4.765 0.281 RESID 12 (T): C 174.320 174.320 174.549 -0.229 RESID 12 (T): CA 62.390 62.390 62.622 -0.232 RESID 12 (T): CB 69.910 69.910 69.650 0.261 RESID 12 (T): H 8.650 8.650 8.377 0.273 RESID 13 (I): N 127.110 127.110 122.077 5.033 RESID 13 (I): HA 4.544 4.544 4.712 -0.168 RESID 13 (I): C 175.220 175.220 174.775 0.445 RESID 13 (I): CA 59.980 59.980 58.865 1.115 RESID 13 (I): CB 40.950 40.950 40.743 0.207 RESID 13 (I): H 9.450 9.450 8.618 0.832 RESID 14 (T): N 121.520 121.520 119.897 1.623 RESID 14 (T): HA 4.964 4.964 4.868 0.096 RESID 14 (T): C 173.790 173.790 174.221 -0.431 RESID 14 (T): CA 61.940 61.940 62.306 -0.366 RESID 14 (T): CB 69.650 69.650 69.565 0.085 RESID 14 (T): H 8.710 8.710 8.321 0.389 RESID 15 (L): N 124.800 124.800 126.366 -1.566 RESID 15 (L): HA 4.780 4.780 4.735 0.045 RESID 15 (L): C 174.670 174.670 175.508 -0.838 RESID 15 (L): CA 52.830 52.830 53.622 -0.792 RESID 15 (L): CB 47.070 47.070 45.216 1.854 RESID 15 (L): H 8.710 8.710 8.672 0.038 RESID 16 (E): N 122.160 122.160 123.098 -0.938 RESID 16 (E): HA 4.917 4.917 5.370 -0.453 RESID 16 (E): C 175.860 175.860 176.515 -0.655 RESID 16 (E): CA 54.820 54.820 55.724 -0.904 RESID 16 (E): CB 29.450 29.450 30.445 -0.995 RESID 16 (E): H 8.140 8.140 8.686 -0.546 RESID 17 (V): N 117.210 117.210 118.707 -1.497 RESID 17 (V): HA 4.714 4.714 4.898 -0.184 RESID 17 (V): C 174.160 174.160 175.016 -0.856 RESID 17 (V): CA 58.430 58.430 58.707 -0.277 RESID 17 (V): CB 36.400 36.400 35.598 0.802 RESID 17 (V): H 8.900 8.900 8.887 0.013 RESID 18 (E): N 118.990 118.990 120.330 -1.340 RESID 18 (E): HA 5.079 5.079 4.771 0.308 RESID 18 (E): C 176.160 176.160 174.950 1.210 RESID 18 (E): CA 52.720 52.720 52.616 0.104 RESID 18 (E): CB 30.310 30.310 30.775 -0.465 RESID 18 (E): H 8.640 8.640 8.409 0.231 RESID 19 (P): HA 4.141 4.141 4.181 -0.040 RESID 19 (P): C 175.310 175.310 177.438 -2.128 RESID 19 (P): CA 65.470 65.470 65.536 -0.066 RESID 19 (P): CB 31.950 31.950 32.010 -0.060 RESID 20 (S): N 103.400 103.400 110.669 -7.269 RESID 20 (S): HA 4.370 4.370 4.295 0.075 RESID 20 (S): C 174.660 174.660 174.017 0.643 RESID 20 (S): CA 57.400 57.400 58.378 -0.978 RESID 20 (S): CB 63.370 63.370 62.908 0.462 RESID 20 (S): H 7.040 7.040 8.026 -0.986 RESID 21 (D): N 123.480 123.480 123.815 -0.335 RESID 21 (D): HA 4.695 4.695 4.786 -0.091 RESID 21 (D): C 176.360 176.360 175.209 1.151 RESID 21 (D): CA 55.700 55.700 54.966 0.734 RESID 21 (D): CB 40.800 40.800 41.608 -0.808 RESID 21 (D): H 8.030 8.030 7.615 0.415 RESID 22 (T): N 108.800 108.800 112.224 -3.424 RESID 22 (T): HA 4.920 4.920 4.896 0.024 RESID 22 (T): C 176.750 176.750 175.965 0.785 RESID 22 (T): CA 59.690 59.690 60.678 -0.988 RESID 22 (T): CB 71.200 71.200 70.693 0.507 RESID 22 (T): H 7.900 7.900 8.235 -0.335 RESID 23 (I): N 121.190 121.190 122.350 -1.160 RESID 23 (I): HA 3.657 3.657 3.825 -0.168 RESID 23 (I): C 179.040 179.040 178.031 1.009 RESID 23 (I): CA 62.260 62.260 63.087 -0.827 RESID 23 (I): CB 34.350 34.350 36.452 -2.102 RESID 23 (I): H 8.560 8.560 9.099 -0.539 RESID 24 (E): N 120.830 120.830 119.691 1.139 RESID 24 (E): HA 3.917 3.917 3.944 -0.027 RESID 24 (E): C 178.640 178.640 178.859 -0.219 RESID 24 (E): CA 60.220 60.220 60.097 0.123 RESID 24 (E): CB 28.280 28.280 28.975 -0.695 RESID 24 (E): H 9.760 9.760 8.598 1.162 RESID 25 (N): N 120.570 120.570 118.345 2.225 RESID 25 (N): HA 4.525 4.525 4.534 -0.009 RESID 25 (N): C 178.380 178.380 177.926 0.454 RESID 25 (N): CA 56.060 56.060 56.162 -0.102 RESID 25 (N): CB 38.450 38.450 38.635 -0.185 RESID 25 (N): H 7.920 7.920 7.551 0.369 RESID 26 (V): N 121.710 121.710 120.565 1.145 RESID 26 (V): HA 3.397 3.397 3.695 -0.298 RESID 26 (V): C 177.950 177.950 177.749 0.201 RESID 26 (V): CA 67.660 67.660 66.549 1.111 RESID 26 (V): CB 30.840 30.840 31.454 -0.614 RESID 26 (V): H 8.070 8.070 8.543 -0.473 RESID 27 (K): N 118.860 118.860 120.481 -1.621 RESID 27 (K): HA 4.580 4.580 4.252 0.328 RESID 27 (K): C 180.550 180.550 178.759 1.791 RESID 27 (K): CA 59.250 59.250 59.568 -0.318 RESID 27 (K): CB 33.730 33.730 32.399 1.331 RESID 27 (K): H 8.560 8.560 8.396 0.164 RESID 28 (A): N 123.440 123.440 122.207 1.233 RESID 28 (A): HA 4.160 4.160 4.191 -0.031 RESID 28 (A): C 180.300 180.300 179.224 1.076 RESID 28 (A): CA 55.370 55.370 54.904 0.466 RESID 28 (A): CB 17.710 17.710 18.462 -0.752 RESID 28 (A): H 8.060 8.060 8.458 -0.398 RESID 29 (K): N 119.940 119.940 119.822 0.118 RESID 29 (K): HA 4.207 4.207 4.042 0.165 RESID 29 (K): C 180.320 180.320 179.338 0.982 RESID 29 (K): CA 59.650 59.650 59.350 0.300 RESID 29 (K): CB 33.290 33.290 32.438 0.852 RESID 29 (K): H 7.850 7.850 7.731 0.119 RESID 30 (I): N 121.080 121.080 120.961 0.119 RESID 30 (I): HA 3.507 3.507 3.583 -0.076 RESID 30 (I): C 178.310 178.310 177.668 0.642 RESID 30 (I): CA 66.150 66.150 65.111 1.039 RESID 30 (I): CB 36.800 36.800 37.601 -0.801 RESID 30 (I): H 8.280 8.280 8.182 0.098 RESID 31 (Q): N 123.490 123.490 120.304 3.186 RESID 31 (Q): HA 3.829 3.829 4.094 -0.265 RESID 31 (Q): C 178.890 178.890 178.751 0.139 RESID 31 (Q): CA 60.000 60.000 59.155 0.845 RESID 31 (Q): CB 27.720 27.720 28.545 -0.825 RESID 31 (Q): H 8.580 8.580 8.455 0.125 RESID 32 (D): N 119.360 119.360 118.396 0.964 RESID 32 (D): HA 4.354 4.354 4.511 -0.157 RESID 32 (D): C 177.250 177.250 177.731 -0.481 RESID 32 (D): CA 57.190 57.190 56.341 0.849 RESID 32 (D): CB 40.580 40.580 40.878 -0.298 RESID 32 (D): H 8.010 8.010 8.135 -0.125 RESID 33 (K): N 115.130 115.130 118.865 -3.735 RESID 33 (K): HA 4.337 4.337 4.251 0.086 RESID 33 (K): C 177.870 177.870 177.802 0.068 RESID 33 (K): CA 58.050 58.050 58.562 -0.512 RESID 33 (K): CB 34.170 34.170 33.458 0.712 RESID 33 (K): H 7.430 7.430 7.550 -0.119 RESID 34 (E): N 113.870 113.870 114.069 -0.199 RESID 34 (E): HA 4.625 4.625 4.506 0.119 RESID 34 (E): C 177.840 177.840 176.255 1.585 RESID 34 (E): CA 55.170 55.170 55.699 -0.529 RESID 34 (E): CB 32.660 32.660 31.806 0.854 RESID 34 (E): H 8.740 8.740 8.186 0.554 RESID 35 (G): N 108.650 108.650 108.712 -0.062 RESID 35 (G): C 173.960 173.960 174.500 -0.540 RESID 35 (G): CA 46.080 46.080 45.920 0.160 RESID 35 (G): H 8.530 8.530 8.196 0.334 RESID 36 (I): N 119.880 119.880 121.659 -1.779 RESID 36 (I): HA 4.445 4.445 4.332 0.113 RESID 36 (I): C 173.590 173.590 173.931 -0.341 RESID 36 (I): CA 57.750 57.750 58.013 -0.263 RESID 36 (I): CB 40.580 40.580 38.609 1.971 RESID 36 (I): H 6.150 6.150 7.442 -1.292 RESID 37 (P): HA 4.634 4.634 4.567 0.067 RESID 37 (P): C 176.940 176.940 175.920 1.020 RESID 37 (P): CA 61.660 61.660 61.885 -0.225 RESID 37 (P): CB 31.850 31.850 31.231 0.619 RESID 38 (P): HA 4.117 4.117 4.144 -0.027 RESID 38 (P): C 178.320 178.320 178.575 -0.255 RESID 38 (P): CA 66.260 66.260 65.737 0.523 RESID 38 (P): CB 32.890 32.890 31.858 1.032 RESID 39 (D): N 113.380 113.380 116.400 -3.020 RESID 39 (D): HA 4.430 4.430 4.347 0.083 RESID 39 (D): C 177.090 177.090 177.617 -0.527 RESID 39 (D): CA 55.640 55.640 57.222 -1.582 RESID 39 (D): CB 39.540 39.540 40.377 -0.837 RESID 39 (D): H 8.550 8.550 8.770 -0.220 RESID 40 (Q): N 116.780 116.780 115.952 0.828 RESID 40 (Q): HA 4.464 4.464 4.446 0.018 RESID 40 (Q): C 175.380 175.380 175.641 -0.261 RESID 40 (Q): CA 55.640 55.640 55.258 0.382 RESID 40 (Q): CB 30.140 30.140 29.262 0.878 RESID 40 (Q): H 7.820 7.820 7.870 -0.050 RESID 41 (Q): N 117.720 117.720 119.247 -1.527 RESID 41 (Q): HA 4.244 4.244 4.722 -0.478 RESID 41 (Q): C 176.300 176.300 175.561 0.739 RESID 41 (Q): CA 56.470 56.470 55.769 0.701 RESID 41 (Q): CB 31.650 31.650 30.168 1.482 RESID 41 (Q): H 7.480 7.480 7.251 0.229 RESID 42 (R): N 122.680 122.680 125.283 -2.603 RESID 42 (R): HA 4.500 4.500 4.624 -0.124 RESID 42 (R): C 174.050 174.050 173.964 0.086 RESID 42 (R): CA 55.050 55.050 54.364 0.686 RESID 42 (R): CB 31.750 31.750 33.139 -1.389 RESID 42 (R): H 8.530 8.530 8.874 -0.344 RESID 43 (L): N 124.040 124.040 126.787 -2.747 RESID 43 (L): C 175.290 175.290 176.017 -0.727 RESID 43 (L): CA 52.980 52.980 53.719 -0.740 RESID 43 (L): CB 45.790 45.790 43.124 2.666 RESID 43 (L): H 8.820 8.820 8.788 0.032 RESID 44 (I): N 121.920 121.920 122.327 -0.407 RESID 44 (I): HA 4.992 4.992 5.152 -0.160 RESID 44 (I): C 176.060 176.060 174.685 1.375 RESID 44 (I): CA 58.980 58.980 58.930 0.050 RESID 44 (I): CB 41.420 41.420 39.113 2.307 RESID 44 (I): H 9.030 9.030 8.892 0.138 RESID 45 (F): N 125.390 125.390 127.696 -2.306 RESID 45 (F): HA 5.045 5.045 4.971 0.074 RESID 45 (F): C 174.470 174.470 174.304 0.166 RESID 45 (F): CA 57.020 57.020 56.159 0.861 RESID 45 (F): CB 43.760 43.760 43.353 0.407 RESID 45 (F): H 8.830 8.830 8.490 0.340 RESID 46 (A): N 132.200 132.200 128.019 4.181 RESID 46 (A): HA 3.690 3.690 3.588 0.102 RESID 46 (A): C 177.290 177.290 177.813 -0.523 RESID 46 (A): CA 52.540 52.540 52.705 -0.165 RESID 46 (A): CB 16.570 16.570 16.408 0.162 RESID 46 (A): H 8.810 8.810 8.601 0.209 RESID 47 (G): N 102.340 102.340 105.438 -3.098 RESID 47 (G): C 173.810 173.810 174.230 -0.420 RESID 47 (G): CA 45.350 45.350 44.874 0.476 RESID 47 (G): H 8.130 8.130 8.383 -0.253 RESID 48 (K): N 121.570 121.570 122.091 -0.521 RESID 48 (K): HA 4.622 4.622 4.657 -0.035 RESID 48 (K): C 174.700 174.700 175.138 -0.438 RESID 48 (K): CA 54.550 54.550 54.761 -0.211 RESID 48 (K): CB 34.530 34.530 34.517 0.013 RESID 48 (K): H 7.980 7.980 7.974 0.006 RESID 49 (Q): N 122.410 122.410 123.001 -0.591 RESID 49 (Q): HA 4.560 4.560 4.687 -0.127 RESID 49 (Q): C 175.670 175.670 175.403 0.267 RESID 49 (Q): CA 55.740 55.740 55.466 0.274 RESID 49 (Q): CB 29.000 29.000 28.781 0.219 RESID 49 (Q): H 8.600 8.600 8.444 0.156 RESID 50 (L): N 125.520 125.520 124.961 0.559 RESID 50 (L): HA 4.090 4.090 4.125 -0.035 RESID 50 (L): C 176.660 176.660 176.308 0.352 RESID 50 (L): CA 54.240 54.240 53.981 0.259 RESID 50 (L): CB 41.570 41.570 41.988 -0.418 RESID 50 (L): H 8.530 8.530 8.112 0.418 RESID 51 (E): N 122.940 122.940 123.500 -0.560 RESID 51 (E): HA 4.488 4.488 4.461 0.027 RESID 51 (E): C 175.870 175.870 177.179 -1.309 RESID 51 (E): CA 55.960 55.960 55.242 0.718 RESID 51 (E): CB 31.570 31.570 31.838 -0.268 RESID 51 (E): H 8.400 8.400 8.109 0.291 RESID 52 (D): N 120.030 120.030 125.801 -5.771 RESID 52 (D): HA 4.359 4.359 4.429 -0.070 RESID 52 (D): C 177.330 177.330 177.236 0.094 RESID 52 (D): CA 56.960 56.960 57.077 -0.117 RESID 52 (D): CB 40.850 40.850 40.696 0.154 RESID 52 (D): H 8.160 8.160 8.809 -0.649 RESID 53 (G): N 106.660 106.660 104.940 1.720 RESID 53 (G): C 174.870 174.870 174.259 0.611 RESID 53 (G): CA 45.170 45.170 44.933 0.237 RESID 53 (G): H 9.390 9.390 8.534 0.856 RESID 54 (R): N 119.050 119.050 119.734 -0.684 RESID 54 (R): HA 4.695 4.695 4.769 -0.074 RESID 54 (R): C 175.350 175.350 174.787 0.563 RESID 54 (R): CA 54.390 54.390 52.617 1.773 RESID 54 (R): CB 32.650 32.650 33.459 -0.809 RESID 54 (R): H 7.460 7.460 7.486 -0.026 RESID 55 (T): N 108.400 108.400 110.935 -2.535 RESID 55 (T): HA 5.240 5.240 5.122 0.118 RESID 55 (T): C 176.560 176.560 176.231 0.329 RESID 55 (T): CA 59.690 59.690 59.622 0.068 RESID 55 (T): CB 72.260 72.260 71.484 0.776 RESID 55 (T): H 8.730 8.730 8.864 -0.134 RESID 56 (L): N 117.920 117.920 121.553 -3.633 RESID 56 (L): HA 4.060 4.060 3.913 0.147 RESID 56 (L): C 180.810 180.810 178.748 2.062 RESID 56 (L): CA 58.710 58.710 58.662 0.048 RESID 56 (L): CB 40.370 40.370 41.261 -0.892 RESID 56 (L): H 8.140 8.140 8.918 -0.778 RESID 57 (S): N 113.330 113.330 114.111 -0.781 RESID 57 (S): HA 4.370 4.370 4.121 0.249 RESID 57 (S): C 178.310 178.310 177.132 1.178 RESID 57 (S): CA 61.080 61.080 61.635 -0.555 RESID 57 (S): CB 62.530 62.530 62.489 0.041 RESID 57 (S): H 8.470 8.470 7.990 0.480 RESID 58 (D): N 124.190 124.190 122.281 1.909 RESID 58 (D): HA 4.296 4.296 4.283 0.013 RESID 58 (D): C 177.400 177.400 177.301 0.099 RESID 58 (D): CA 57.180 57.180 56.449 0.731 RESID 58 (D): CB 40.100 40.100 40.419 -0.319 RESID 58 (D): H 7.930 7.930 7.601 0.329 RESID 59 (Y): N 115.510 115.510 115.571 -0.061 RESID 59 (Y): HA 4.670 4.670 4.635 0.035 RESID 59 (Y): C 174.700 174.700 175.057 -0.357 RESID 59 (Y): CA 58.250 58.250 56.181 2.069 RESID 59 (Y): CB 40.070 40.070 38.402 1.668 RESID 59 (Y): H 7.250 7.250 7.321 -0.071 RESID 60 (N): N 115.900 115.900 116.792 -0.892 RESID 60 (N): HA 4.355 4.355 4.332 0.023 RESID 60 (N): C 174.340 174.340 174.577 -0.237 RESID 60 (N): CA 54.120 54.120 54.255 -0.135 RESID 60 (N): CB 37.410 37.410 37.599 -0.189 RESID 60 (N): H 8.150 8.150 7.695 0.455 RESID 61 (I): N 118.600 118.600 119.527 -0.927 RESID 61 (I): HA 3.393 3.393 3.608 -0.215 RESID 61 (I): C 174.610 174.610 175.698 -1.088 RESID 61 (I): CA 62.420 62.420 61.446 0.974 RESID 61 (I): CB 36.740 36.740 36.836 -0.096 RESID 61 (I): H 7.250 7.250 8.266 -1.016 RESID 62 (Q): N 124.740 124.740 125.765 -1.025 RESID 62 (Q): HA 4.506 4.506 4.580 -0.074 RESID 62 (Q): C 175.970 175.970 176.087 -0.117 RESID 62 (Q): CA 53.660 53.660 52.980 0.680 RESID 62 (Q): CB 31.650 31.650 30.954 0.696 RESID 62 (Q): H 7.610 7.610 8.122 -0.512 RESID 63 (K): N 120.300 120.300 121.775 -1.475 RESID 63 (K): HA 4.001 4.001 3.998 0.003 RESID 63 (K): C 175.810 175.810 177.450 -1.640 RESID 63 (K): CA 57.790 57.790 58.032 -0.242 RESID 63 (K): CB 32.650 32.650 32.691 -0.041 RESID 63 (K): H 8.490 8.490 8.660 -0.170 RESID 64 (E): N 113.950 113.950 119.709 -5.759 RESID 64 (E): HA 3.465 3.465 2.993 0.472 RESID 64 (E): C 175.250 175.250 175.599 -0.349 RESID 64 (E): CA 57.890 57.890 57.515 0.375 RESID 64 (E): CB 25.900 25.900 28.664 -2.764 RESID 64 (E): H 9.280 9.280 8.443 0.837 RESID 65 (S): N 114.730 114.730 115.363 -0.633 RESID 65 (S): HA 4.640 4.640 4.499 0.141 RESID 65 (S): C 172.160 172.160 173.448 -1.288 RESID 65 (S): CA 60.890 60.890 60.154 0.736 RESID 65 (S): CB 64.910 64.910 64.058 0.852 RESID 65 (S): H 7.670 7.670 7.506 0.164 RESID 66 (T): N 117.110 117.110 118.842 -1.732 RESID 66 (T): HA 5.270 5.270 5.202 0.068 RESID 66 (T): C 173.950 173.950 174.066 -0.116 RESID 66 (T): CA 62.340 62.340 62.065 0.275 RESID 66 (T): CB 70.080 70.080 70.284 -0.204 RESID 66 (T): H 8.730 8.730 8.464 0.266 RESID 67 (L): N 127.110 127.110 126.943 0.167 RESID 67 (L): HA 5.060 5.060 4.966 0.094 RESID 67 (L): C 175.770 175.770 175.228 0.542 RESID 67 (L): CA 53.900 53.900 53.806 0.094 RESID 67 (L): CB 44.260 44.260 44.444 -0.184 RESID 67 (L): H 9.410 9.410 9.174 0.236 RESID 68 (H): N 118.380 118.380 122.171 -3.791 RESID 68 (H): HA 5.240 5.240 5.484 -0.244 RESID 68 (H): C 173.150 173.150 173.614 -0.464 RESID 68 (H): CA 55.000 55.000 54.569 0.431 RESID 68 (H): CB 30.530 30.530 32.709 -2.179 RESID 68 (H): H 9.230 9.230 8.903 0.327 RESID 69 (L): N 124.460 124.460 129.914 -5.454 RESID 69 (L): HA 5.190 5.190 4.874 0.316 RESID 69 (L): C 175.270 175.270 174.050 1.220 RESID 69 (L): CA 53.890 53.890 53.496 0.394 RESID 69 (L): CB 44.380 44.380 44.109 0.271 RESID 69 (L): H 8.340 8.340 8.521 -0.181 RESID 70 (V): N 126.940 126.940 126.667 0.273 RESID 70 (V): HA 4.350 4.350 4.405 -0.055 RESID 70 (V): C 174.000 174.000 174.579 -0.579 RESID 70 (V): CA 60.800 60.800 60.342 0.458 RESID 70 (V): CB 34.910 34.910 35.051 -0.141 RESID 70 (V): H 9.200 9.200 8.973 0.227 RESID 71 (L): N 123.130 123.130 125.018 -1.888 RESID 71 (L): HA 5.060 5.060 5.187 -0.127 RESID 71 (L): C 177.830 177.830 178.334 -0.504 RESID 71 (L): CA 53.940 53.940 54.001 -0.061 RESID 71 (L): CB 42.850 42.850 43.252 -0.402 RESID 71 (L): H 8.120 8.120 8.587 -0.467 RESID 72 (R): N 123.490 123.490 124.595 -1.105 RESID 72 (R): HA 4.301 4.301 4.242 0.059 RESID 72 (R): C 175.350 175.350 175.986 -0.636 RESID 72 (R): CA 55.610 55.610 55.808 -0.198 RESID 72 (R): CB 31.350 31.350 27.712 3.639 RESID 72 (R): H 8.580 8.580 8.472 0.108 N HA C CA CB H RESID 3 (I): -1.916 -0.103 -1.164 0.376 0.444 -0.196 RESID 4 (F): -1.822 0.227 0.130 0.523 0.720 0.191 RESID 5 (V): -2.685 -0.223 0.049 -0.670 0.471 0.667 RESID 6 (K): -1.701 0.213 1.072 0.466 -1.136 -0.485 RESID 7 (T): -2.269 0.315 0.569 -0.661 0.307 0.124 RESID 8 (L): -4.009 -0.058 0.952 -0.126 -0.073 0.492 RESID 9 (T): -3.234 0.161 -0.126 -0.789 0.010 0.126 RESID 10 (G): -2.352 ----- 0.517 0.476 ----- -0.292 RESID 11 (K): -1.851 0.028 -0.195 0.427 0.175 -0.723 RESID 12 (T): -2.062 0.281 -0.229 -0.232 0.261 0.273 RESID 13 (I): 5.033 -0.168 0.445 1.115 0.207 0.832 RESID 14 (T): 1.623 0.096 -0.431 -0.366 0.085 0.389 RESID 15 (L): -1.566 0.045 -0.838 -0.792 1.854 0.038 RESID 16 (E): -0.938 -0.453 -0.655 -0.904 -0.995 -0.546 RESID 17 (V): -1.497 -0.184 -0.856 -0.277 0.802 0.013 RESID 18 (E): -1.340 0.308 1.210 0.104 -0.465 0.231 RESID 19 (P): ----- -0.040 -2.128 -0.066 -0.060 ----- RESID 20 (S): -7.269 0.075 0.643 -0.978 0.462 -0.986 RESID 21 (D): -0.335 -0.091 1.151 0.734 -0.808 0.415 RESID 22 (T): -3.424 0.024 0.785 -0.988 0.507 -0.335 RESID 23 (I): -1.160 -0.168 1.009 -0.827 -2.102 -0.539 RESID 24 (E): 1.139 -0.027 -0.219 0.123 -0.695 1.162 RESID 25 (N): 2.225 -0.009 0.454 -0.102 -0.185 0.369 RESID 26 (V): 1.145 -0.298 0.201 1.111 -0.614 -0.473 RESID 27 (K): -1.621 0.328 1.791 -0.318 1.331 0.164 RESID 28 (A): 1.233 -0.031 1.076 0.466 -0.752 -0.398 RESID 29 (K): 0.118 0.165 0.982 0.300 0.852 0.119 RESID 30 (I): 0.119 -0.076 0.642 1.039 -0.801 0.098 RESID 31 (Q): 3.186 -0.265 0.139 0.845 -0.825 0.125 RESID 32 (D): 0.964 -0.157 -0.481 0.849 -0.298 -0.125 RESID 33 (K): -3.735 0.086 0.068 -0.512 0.712 -0.119 RESID 34 (E): -0.199 0.119 1.585 -0.529 0.854 0.554 RESID 35 (G): -0.062 ----- -0.540 0.160 ----- 0.334 RESID 36 (I): -1.779 0.113 -0.341 -0.263 1.971 -1.292 RESID 37 (P): ----- 0.067 1.020 -0.225 0.619 ----- RESID 38 (P): ----- -0.027 -0.255 0.523 1.032 ----- RESID 39 (D): -3.020 0.083 -0.527 -1.582 -0.837 -0.220 RESID 40 (Q): 0.828 0.018 -0.261 0.382 0.878 -0.050 RESID 41 (Q): -1.527 -0.478 0.739 0.701 1.482 0.229 RESID 42 (R): -2.603 -0.124 0.086 0.686 -1.389 -0.344 RESID 43 (L): -2.747 ----- -0.727 -0.740 2.666 0.032 RESID 44 (I): -0.407 -0.160 1.375 0.050 2.307 0.138 RESID 45 (F): -2.306 0.074 0.166 0.861 0.407 0.340 RESID 46 (A): 4.181 0.102 -0.523 -0.165 0.162 0.209 RESID 47 (G): -3.098 ----- -0.420 0.476 ----- -0.253 RESID 48 (K): -0.521 -0.035 -0.438 -0.211 0.013 0.006 RESID 49 (Q): -0.591 -0.127 0.267 0.274 0.219 0.156 RESID 50 (L): 0.559 -0.035 0.352 0.259 -0.418 0.418 RESID 51 (E): -0.560 0.027 -1.309 0.718 -0.268 0.291 RESID 52 (D): -5.771 -0.070 0.094 -0.117 0.154 -0.649 RESID 53 (G): 1.720 ----- 0.611 0.237 ----- 0.856 RESID 54 (R): -0.684 -0.074 0.563 1.773 -0.809 -0.026 RESID 55 (T): -2.535 0.118 0.329 0.068 0.776 -0.134 RESID 56 (L): -3.633 0.147 2.062 0.048 -0.892 -0.778 RESID 57 (S): -0.781 0.249 1.178 -0.555 0.041 0.480 RESID 58 (D): 1.909 0.013 0.099 0.731 -0.319 0.329 RESID 59 (Y): -0.061 0.035 -0.357 2.069 1.668 -0.071 RESID 60 (N): -0.892 0.023 -0.237 -0.135 -0.189 0.455 RESID 61 (I): -0.927 -0.215 -1.088 0.974 -0.096 -1.016 RESID 62 (Q): -1.025 -0.074 -0.117 0.680 0.696 -0.512 RESID 63 (K): -1.475 0.003 -1.640 -0.242 -0.041 -0.170 RESID 64 (E): -5.759 0.472 -0.349 0.375 -2.764 0.837 RESID 65 (S): -0.633 0.141 -1.288 0.736 0.852 0.164 RESID 66 (T): -1.732 0.068 -0.116 0.275 -0.204 0.266 RESID 67 (L): 0.167 0.094 0.542 0.094 -0.184 0.236 RESID 68 (H): -3.791 -0.244 -0.464 0.431 -2.179 0.327 RESID 69 (L): -5.454 0.316 1.220 0.394 0.271 -0.181 RESID 70 (V): 0.273 -0.055 -0.579 0.458 -0.141 0.227 RESID 71 (L): -1.888 -0.127 -0.504 -0.061 -0.402 -0.467 RESID 72 (R): -1.105 0.059 -0.636 -0.198 3.639 0.108 DATA CS_STAT_INFO N RMS: 2.498 ppm Count: 68 Average Difference: 1.100 +/- 2.259 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 74 Average Difference: -0.037 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.817 ppm Count: 71 Average Difference: -0.083 +/- 0.818 ppm DATA CS_STAT_INFO CA RMS: 0.660 ppm Count: 71 Average Difference: -0.135 +/- 0.650 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 67 Average Difference: -0.147 +/- 1.068 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 68 Average Difference: -0.029 +/- 0.463 ppm ############################################################################ For conformer 166: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.138 2.082 RESID 2 (Q): HA 5.249 5.249 5.203 0.046 RESID 2 (Q): C 175.920 175.920 174.692 1.228 RESID 2 (Q): CA 55.080 55.080 54.496 0.584 RESID 2 (Q): CB 30.760 30.760 31.083 -0.323 RESID 2 (Q): H 8.900 8.900 8.373 0.527 RESID 3 (I): N 115.340 115.340 119.023 -3.683 RESID 3 (I): HA 4.213 4.213 4.471 -0.258 RESID 3 (I): C 172.450 172.450 173.564 -1.114 RESID 3 (I): CA 59.570 59.570 58.645 0.924 RESID 3 (I): CB 42.210 42.210 41.602 0.608 RESID 3 (I): H 8.320 8.320 8.803 -0.483 RESID 4 (F): N 118.110 118.110 119.705 -1.595 RESID 4 (F): HA 5.630 5.630 5.231 0.399 RESID 4 (F): C 175.320 175.320 175.182 0.138 RESID 4 (F): CA 55.210 55.210 55.774 -0.564 RESID 4 (F): CB 41.480 41.480 40.807 0.673 RESID 4 (F): H 8.610 8.610 8.182 0.428 RESID 5 (V): N 121.000 121.000 122.523 -1.523 RESID 5 (V): HA 4.725 4.725 4.772 -0.047 RESID 5 (V): C 174.870 174.870 174.664 0.206 RESID 5 (V): CA 60.620 60.620 60.893 -0.273 RESID 5 (V): CB 34.230 34.230 33.532 0.698 RESID 5 (V): H 9.300 9.300 9.324 -0.024 RESID 6 (K): N 127.520 127.520 129.338 -1.818 RESID 6 (K): HA 5.367 5.367 4.949 0.418 RESID 6 (K): C 177.140 177.140 176.527 0.613 RESID 6 (K): CA 54.520 54.520 54.793 -0.273 RESID 6 (K): CB 35.050 35.050 35.130 -0.080 RESID 6 (K): H 8.820 8.820 9.157 -0.337 RESID 7 (T): N 115.400 115.400 119.476 -4.076 RESID 7 (T): HA 4.970 4.970 4.646 0.324 RESID 7 (T): C 176.910 176.910 176.460 0.450 RESID 7 (T): CA 60.470 60.470 61.778 -1.308 RESID 7 (T): CB 70.630 70.630 69.958 0.672 RESID 7 (T): H 8.730 8.730 8.981 -0.251 RESID 8 (L): N 121.330 121.330 123.958 -2.628 RESID 8 (L): HA 4.310 4.310 4.029 0.281 RESID 8 (L): C 178.800 178.800 177.765 1.035 RESID 8 (L): CA 57.580 57.580 58.543 -0.963 RESID 8 (L): CB 41.970 41.970 41.843 0.127 RESID 8 (L): H 9.100 9.100 8.491 0.609 RESID 9 (T): N 105.590 105.590 107.124 -1.534 RESID 9 (T): HA 4.428 4.428 4.210 0.218 RESID 9 (T): C 175.520 175.520 176.097 -0.577 RESID 9 (T): CA 61.400 61.400 61.943 -0.543 RESID 9 (T): CB 69.140 69.140 68.247 0.893 RESID 9 (T): H 7.630 7.630 7.858 -0.228 RESID 10 (G): N 108.890 108.890 111.036 -2.146 RESID 10 (G): C 174.070 174.070 174.335 -0.265 RESID 10 (G): CA 45.460 45.460 45.522 -0.062 RESID 10 (G): H 7.810 7.810 8.300 -0.490 RESID 11 (K): N 121.600 121.600 120.927 0.673 RESID 11 (K): HA 4.361 4.361 4.535 -0.174 RESID 11 (K): C 175.940 175.940 175.355 0.585 RESID 11 (K): CA 56.280 56.280 55.556 0.724 RESID 11 (K): CB 33.200 33.200 34.168 -0.968 RESID 11 (K): H 7.280 7.280 7.663 -0.383 RESID 12 (T): N 120.440 120.440 119.047 1.393 RESID 12 (T): HA 5.046 5.046 4.973 0.073 RESID 12 (T): C 174.320 174.320 174.771 -0.451 RESID 12 (T): CA 62.390 62.390 62.213 0.177 RESID 12 (T): CB 69.910 69.910 69.211 0.699 RESID 12 (T): H 8.650 8.650 8.326 0.324 RESID 13 (I): N 127.110 127.110 124.216 2.894 RESID 13 (I): HA 4.544 4.544 4.678 -0.134 RESID 13 (I): C 175.220 175.220 175.003 0.217 RESID 13 (I): CA 59.980 59.980 59.230 0.750 RESID 13 (I): CB 40.950 40.950 40.922 0.028 RESID 13 (I): H 9.450 9.450 9.162 0.288 RESID 14 (T): N 121.520 121.520 121.015 0.505 RESID 14 (T): HA 4.964 4.964 4.990 -0.026 RESID 14 (T): C 173.790 173.790 173.576 0.214 RESID 14 (T): CA 61.940 61.940 62.105 -0.165 RESID 14 (T): CB 69.650 69.650 70.102 -0.452 RESID 14 (T): H 8.710 8.710 8.595 0.115 RESID 15 (L): N 124.800 124.800 124.515 0.285 RESID 15 (L): HA 4.780 4.780 4.790 -0.010 RESID 15 (L): C 174.670 174.670 174.686 -0.016 RESID 15 (L): CA 52.830 52.830 53.714 -0.884 RESID 15 (L): CB 47.070 47.070 45.593 1.477 RESID 15 (L): H 8.710 8.710 8.873 -0.163 RESID 16 (E): N 122.160 122.160 121.574 0.586 RESID 16 (E): HA 4.917 4.917 5.447 -0.530 RESID 16 (E): C 175.860 175.860 176.279 -0.419 RESID 16 (E): CA 54.820 54.820 54.971 -0.151 RESID 16 (E): CB 29.450 29.450 31.113 -1.663 RESID 16 (E): H 8.140 8.140 8.624 -0.484 RESID 17 (V): N 117.210 117.210 120.024 -2.814 RESID 17 (V): HA 4.714 4.714 4.832 -0.118 RESID 17 (V): C 174.160 174.160 174.373 -0.213 RESID 17 (V): CA 58.430 58.430 59.405 -0.975 RESID 17 (V): CB 36.400 36.400 35.768 0.632 RESID 17 (V): H 8.900 8.900 8.303 0.597 RESID 18 (E): N 118.990 118.990 120.782 -1.792 RESID 18 (E): HA 5.079 5.079 4.798 0.281 RESID 18 (E): C 176.160 176.160 175.589 0.571 RESID 18 (E): CA 52.720 52.720 53.160 -0.440 RESID 18 (E): CB 30.310 30.310 30.486 -0.176 RESID 18 (E): H 8.640 8.640 7.869 0.771 RESID 19 (P): HA 4.141 4.141 4.279 -0.138 RESID 19 (P): C 175.310 175.310 177.774 -2.464 RESID 19 (P): CA 65.470 65.470 65.550 -0.080 RESID 19 (P): CB 31.950 31.950 32.010 -0.059 RESID 20 (S): N 103.400 103.400 108.601 -5.201 RESID 20 (S): HA 4.370 4.370 4.266 0.104 RESID 20 (S): C 174.660 174.660 174.294 0.366 RESID 20 (S): CA 57.400 57.400 58.975 -1.575 RESID 20 (S): CB 63.370 63.370 62.937 0.433 RESID 20 (S): H 7.040 7.040 8.043 -1.003 RESID 21 (D): N 123.480 123.480 123.907 -0.427 RESID 21 (D): HA 4.695 4.695 4.649 0.046 RESID 21 (D): C 176.360 176.360 176.342 0.018 RESID 21 (D): CA 55.700 55.700 54.820 0.880 RESID 21 (D): CB 40.800 40.800 41.534 -0.734 RESID 21 (D): H 8.030 8.030 7.578 0.452 RESID 22 (T): N 108.800 108.800 113.519 -4.719 RESID 22 (T): HA 4.920 4.920 4.589 0.331 RESID 22 (T): C 176.750 176.750 176.019 0.731 RESID 22 (T): CA 59.690 59.690 61.730 -2.040 RESID 22 (T): CB 71.200 71.200 70.736 0.464 RESID 22 (T): H 7.900 7.900 8.195 -0.295 RESID 23 (I): N 121.190 121.190 123.135 -1.945 RESID 23 (I): HA 3.657 3.657 3.779 -0.122 RESID 23 (I): C 179.040 179.040 177.879 1.161 RESID 23 (I): CA 62.260 62.260 62.815 -0.555 RESID 23 (I): CB 34.350 34.350 36.389 -2.038 RESID 23 (I): H 8.560 8.560 8.424 0.136 RESID 24 (E): N 120.830 120.830 120.904 -0.074 RESID 24 (E): HA 3.917 3.917 3.806 0.111 RESID 24 (E): C 178.640 178.640 178.738 -0.098 RESID 24 (E): CA 60.220 60.220 60.065 0.156 RESID 24 (E): CB 28.280 28.280 29.366 -1.085 RESID 24 (E): H 9.760 9.760 8.057 1.703 RESID 25 (N): N 120.570 120.570 117.580 2.990 RESID 25 (N): HA 4.525 4.525 4.470 0.055 RESID 25 (N): C 178.380 178.380 178.003 0.377 RESID 25 (N): CA 56.060 56.060 56.045 0.015 RESID 25 (N): CB 38.450 38.450 38.740 -0.290 RESID 25 (N): H 7.920 7.920 7.701 0.219 RESID 26 (V): N 121.710 121.710 120.845 0.865 RESID 26 (V): HA 3.397 3.397 3.522 -0.125 RESID 26 (V): C 177.950 177.950 177.774 0.176 RESID 26 (V): CA 67.660 67.660 66.812 0.848 RESID 26 (V): CB 30.840 30.840 31.706 -0.866 RESID 26 (V): H 8.070 8.070 8.221 -0.151 RESID 27 (K): N 118.860 118.860 119.672 -0.812 RESID 27 (K): HA 4.580 4.580 4.102 0.478 RESID 27 (K): C 180.550 180.550 179.041 1.509 RESID 27 (K): CA 59.250 59.250 59.739 -0.489 RESID 27 (K): CB 33.730 33.730 32.214 1.516 RESID 27 (K): H 8.560 8.560 8.287 0.273 RESID 28 (A): N 123.440 123.440 121.479 1.961 RESID 28 (A): HA 4.160 4.160 4.341 -0.181 RESID 28 (A): C 180.300 180.300 179.417 0.883 RESID 28 (A): CA 55.370 55.370 54.880 0.490 RESID 28 (A): CB 17.710 17.710 18.439 -0.729 RESID 28 (A): H 8.060 8.060 7.916 0.144 RESID 29 (K): N 119.940 119.940 119.440 0.500 RESID 29 (K): HA 4.207 4.207 3.984 0.223 RESID 29 (K): C 180.320 180.320 179.319 1.001 RESID 29 (K): CA 59.650 59.650 59.328 0.322 RESID 29 (K): CB 33.290 33.290 32.265 1.025 RESID 29 (K): H 7.850 7.850 7.572 0.278 RESID 30 (I): N 121.080 121.080 120.324 0.756 RESID 30 (I): HA 3.507 3.507 3.576 -0.069 RESID 30 (I): C 178.310 178.310 177.539 0.771 RESID 30 (I): CA 66.150 66.150 64.846 1.304 RESID 30 (I): CB 36.800 36.800 37.386 -0.586 RESID 30 (I): H 8.280 8.280 7.959 0.321 RESID 31 (Q): N 123.490 123.490 120.782 2.708 RESID 31 (Q): HA 3.829 3.829 4.030 -0.201 RESID 31 (Q): C 178.890 178.890 178.286 0.604 RESID 31 (Q): CA 60.000 60.000 59.073 0.927 RESID 31 (Q): CB 27.720 27.720 28.581 -0.861 RESID 31 (Q): H 8.580 8.580 8.331 0.249 RESID 32 (D): N 119.360 119.360 118.438 0.922 RESID 32 (D): HA 4.354 4.354 4.439 -0.085 RESID 32 (D): C 177.250 177.250 177.987 -0.737 RESID 32 (D): CA 57.190 57.190 56.639 0.551 RESID 32 (D): CB 40.580 40.580 40.866 -0.286 RESID 32 (D): H 8.010 8.010 8.197 -0.187 RESID 33 (K): N 115.130 115.130 118.530 -3.400 RESID 33 (K): HA 4.337 4.337 4.194 0.143 RESID 33 (K): C 177.870 177.870 178.420 -0.550 RESID 33 (K): CA 58.050 58.050 58.461 -0.411 RESID 33 (K): CB 34.170 34.170 33.361 0.809 RESID 33 (K): H 7.430 7.430 7.402 0.028 RESID 34 (E): N 113.870 113.870 114.339 -0.469 RESID 34 (E): HA 4.625 4.625 4.454 0.171 RESID 34 (E): C 177.840 177.840 176.963 0.877 RESID 34 (E): CA 55.170 55.170 55.953 -0.783 RESID 34 (E): CB 32.660 32.660 30.935 1.725 RESID 34 (E): H 8.740 8.740 7.847 0.893 RESID 35 (G): N 108.650 108.650 109.392 -0.742 RESID 35 (G): C 173.960 173.960 174.355 -0.395 RESID 35 (G): CA 46.080 46.080 45.811 0.269 RESID 35 (G): H 8.530 8.530 8.073 0.457 RESID 36 (I): N 119.880 119.880 121.554 -1.674 RESID 36 (I): HA 4.445 4.445 4.225 0.220 RESID 36 (I): C 173.590 173.590 174.091 -0.501 RESID 36 (I): CA 57.750 57.750 58.190 -0.440 RESID 36 (I): CB 40.580 40.580 38.556 2.024 RESID 36 (I): H 6.150 6.150 7.547 -1.397 RESID 37 (P): HA 4.634 4.634 4.525 0.109 RESID 37 (P): C 176.940 176.940 175.992 0.948 RESID 37 (P): CA 61.660 61.660 62.056 -0.396 RESID 37 (P): CB 31.850 31.850 31.126 0.724 RESID 38 (P): HA 4.117 4.117 4.198 -0.081 RESID 38 (P): C 178.320 178.320 178.062 0.258 RESID 38 (P): CA 66.260 66.260 65.376 0.884 RESID 38 (P): CB 32.890 32.890 31.891 0.999 RESID 39 (D): N 113.380 113.380 116.091 -2.711 RESID 39 (D): HA 4.430 4.430 4.443 -0.013 RESID 39 (D): C 177.090 177.090 177.483 -0.393 RESID 39 (D): CA 55.640 55.640 56.583 -0.943 RESID 39 (D): CB 39.540 39.540 40.501 -0.960 RESID 39 (D): H 8.550 8.550 8.563 -0.013 RESID 40 (Q): N 116.780 116.780 117.375 -0.595 RESID 40 (Q): HA 4.464 4.464 4.209 0.255 RESID 40 (Q): C 175.380 175.380 175.088 0.292 RESID 40 (Q): CA 55.640 55.640 56.928 -1.288 RESID 40 (Q): CB 30.140 30.140 29.391 0.749 RESID 40 (Q): H 7.820 7.820 7.819 0.001 RESID 41 (Q): N 117.720 117.720 118.404 -0.684 RESID 41 (Q): HA 4.244 4.244 4.439 -0.195 RESID 41 (Q): C 176.300 176.300 175.160 1.140 RESID 41 (Q): CA 56.470 56.470 55.934 0.535 RESID 41 (Q): CB 31.650 31.650 29.752 1.898 RESID 41 (Q): H 7.480 7.480 7.156 0.324 RESID 42 (R): N 122.680 122.680 125.909 -3.229 RESID 42 (R): HA 4.500 4.500 4.628 -0.128 RESID 42 (R): C 174.050 174.050 174.124 -0.074 RESID 42 (R): CA 55.050 55.050 54.648 0.402 RESID 42 (R): CB 31.750 31.750 32.571 -0.821 RESID 42 (R): H 8.530 8.530 8.833 -0.303 RESID 43 (L): N 124.040 124.040 128.467 -4.427 RESID 43 (L): C 175.290 175.290 175.831 -0.541 RESID 43 (L): CA 52.980 52.980 53.309 -0.329 RESID 43 (L): CB 45.790 45.790 44.005 1.785 RESID 43 (L): H 8.820 8.820 8.864 -0.044 RESID 44 (I): N 121.920 121.920 120.701 1.219 RESID 44 (I): HA 4.992 4.992 4.992 -0.000 RESID 44 (I): C 176.060 176.060 173.585 2.475 RESID 44 (I): CA 58.980 58.980 59.384 -0.404 RESID 44 (I): CB 41.420 41.420 40.729 0.691 RESID 44 (I): H 9.030 9.030 8.810 0.220 RESID 45 (F): N 125.390 125.390 128.420 -3.030 RESID 45 (F): HA 5.045 5.045 5.023 0.022 RESID 45 (F): C 174.470 174.470 174.417 0.053 RESID 45 (F): CA 57.020 57.020 57.391 -0.371 RESID 45 (F): CB 43.760 43.760 43.075 0.685 RESID 45 (F): H 8.830 8.830 9.049 -0.219 RESID 46 (A): N 132.200 132.200 131.266 0.934 RESID 46 (A): HA 3.690 3.690 3.741 -0.051 RESID 46 (A): C 177.290 177.290 177.893 -0.603 RESID 46 (A): CA 52.540 52.540 52.835 -0.295 RESID 46 (A): CB 16.570 16.570 16.570 0.000 RESID 46 (A): H 8.810 8.810 8.805 0.005 RESID 47 (G): N 102.340 102.340 104.965 -2.625 RESID 47 (G): C 173.810 173.810 174.656 -0.846 RESID 47 (G): CA 45.350 45.350 45.484 -0.134 RESID 47 (G): H 8.130 8.130 8.492 -0.362 RESID 48 (K): N 121.570 121.570 122.673 -1.103 RESID 48 (K): HA 4.622 4.622 4.522 0.100 RESID 48 (K): C 174.700 174.700 175.592 -0.892 RESID 48 (K): CA 54.550 54.550 55.132 -0.582 RESID 48 (K): CB 34.530 34.530 33.465 1.065 RESID 48 (K): H 7.980 7.980 7.764 0.216 RESID 49 (Q): N 122.410 122.410 125.040 -2.630 RESID 49 (Q): HA 4.560 4.560 4.321 0.239 RESID 49 (Q): C 175.670 175.670 175.713 -0.043 RESID 49 (Q): CA 55.740 55.740 56.505 -0.765 RESID 49 (Q): CB 29.000 29.000 29.421 -0.421 RESID 49 (Q): H 8.600 8.600 8.625 -0.025 RESID 50 (L): N 125.520 125.520 127.143 -1.623 RESID 50 (L): HA 4.090 4.090 4.202 -0.112 RESID 50 (L): C 176.660 176.660 175.650 1.010 RESID 50 (L): CA 54.240 54.240 53.934 0.306 RESID 50 (L): CB 41.570 41.570 42.511 -0.941 RESID 50 (L): H 8.530 8.530 8.105 0.425 RESID 51 (E): N 122.940 122.940 122.923 0.017 RESID 51 (E): HA 4.488 4.488 4.565 -0.077 RESID 51 (E): C 175.870 175.870 176.956 -1.086 RESID 51 (E): CA 55.960 55.960 54.827 1.133 RESID 51 (E): CB 31.570 31.570 32.515 -0.945 RESID 51 (E): H 8.400 8.400 8.171 0.229 RESID 52 (D): N 120.030 120.030 126.730 -6.700 RESID 52 (D): HA 4.359 4.359 4.361 -0.002 RESID 52 (D): C 177.330 177.330 177.855 -0.525 RESID 52 (D): CA 56.960 56.960 58.149 -1.189 RESID 52 (D): CB 40.850 40.850 40.644 0.206 RESID 52 (D): H 8.160 8.160 8.833 -0.673 RESID 53 (G): N 106.660 106.660 104.964 1.696 RESID 53 (G): C 174.870 174.870 174.099 0.771 RESID 53 (G): CA 45.170 45.170 44.801 0.369 RESID 53 (G): H 9.390 9.390 8.434 0.956 RESID 54 (R): N 119.050 119.050 121.091 -2.041 RESID 54 (R): HA 4.695 4.695 4.716 -0.021 RESID 54 (R): C 175.350 175.350 175.743 -0.393 RESID 54 (R): CA 54.390 54.390 54.331 0.059 RESID 54 (R): CB 32.650 32.650 32.907 -0.257 RESID 54 (R): H 7.460 7.460 7.438 0.022 RESID 55 (T): N 108.400 108.400 112.486 -4.086 RESID 55 (T): HA 5.240 5.240 4.740 0.500 RESID 55 (T): C 176.560 176.560 176.200 0.360 RESID 55 (T): CA 59.690 59.690 60.766 -1.076 RESID 55 (T): CB 72.260 72.260 70.762 1.498 RESID 55 (T): H 8.730 8.730 9.096 -0.366 RESID 56 (L): N 117.920 117.920 120.654 -2.734 RESID 56 (L): HA 4.060 4.060 4.137 -0.077 RESID 56 (L): C 180.810 180.810 178.992 1.818 RESID 56 (L): CA 58.710 58.710 58.002 0.708 RESID 56 (L): CB 40.370 40.370 41.346 -0.976 RESID 56 (L): H 8.140 8.140 8.830 -0.690 RESID 57 (S): N 113.330 113.330 114.773 -1.443 RESID 57 (S): HA 4.370 4.370 4.273 0.097 RESID 57 (S): C 178.310 178.310 176.985 1.325 RESID 57 (S): CA 61.080 61.080 61.245 -0.165 RESID 57 (S): CB 62.530 62.530 62.267 0.263 RESID 57 (S): H 8.470 8.470 8.273 0.197 RESID 58 (D): N 124.190 124.190 124.282 -0.092 RESID 58 (D): HA 4.296 4.296 4.303 -0.007 RESID 58 (D): C 177.400 177.400 177.143 0.257 RESID 58 (D): CA 57.180 57.180 56.732 0.448 RESID 58 (D): CB 40.100 40.100 40.183 -0.083 RESID 58 (D): H 7.930 7.930 7.865 0.065 RESID 59 (Y): N 115.510 115.510 115.810 -0.300 RESID 59 (Y): HA 4.670 4.670 4.503 0.167 RESID 59 (Y): C 174.700 174.700 175.296 -0.596 RESID 59 (Y): CA 58.250 58.250 58.250 0.000 RESID 59 (Y): CB 40.070 40.070 38.466 1.604 RESID 59 (Y): H 7.250 7.250 7.205 0.045 RESID 60 (N): N 115.900 115.900 114.756 1.144 RESID 60 (N): HA 4.355 4.355 4.401 -0.046 RESID 60 (N): C 174.340 174.340 174.527 -0.187 RESID 60 (N): CA 54.120 54.120 54.466 -0.346 RESID 60 (N): CB 37.410 37.410 36.691 0.719 RESID 60 (N): H 8.150 8.150 7.975 0.175 RESID 61 (I): N 118.600 118.600 119.564 -0.964 RESID 61 (I): HA 3.393 3.393 3.994 -0.601 RESID 61 (I): C 174.610 174.610 175.409 -0.799 RESID 61 (I): CA 62.420 62.420 61.859 0.561 RESID 61 (I): CB 36.740 36.740 38.486 -1.746 RESID 61 (I): H 7.250 7.250 8.081 -0.831 RESID 62 (Q): N 124.740 124.740 125.604 -0.864 RESID 62 (Q): HA 4.506 4.506 4.837 -0.331 RESID 62 (Q): C 175.970 175.970 175.625 0.345 RESID 62 (Q): CA 53.660 53.660 53.428 0.232 RESID 62 (Q): CB 31.650 31.650 32.058 -0.408 RESID 62 (Q): H 7.610 7.610 8.113 -0.503 RESID 63 (K): N 120.300 120.300 121.827 -1.527 RESID 63 (K): HA 4.001 4.001 3.975 0.026 RESID 63 (K): C 175.810 175.810 176.593 -0.783 RESID 63 (K): CA 57.790 57.790 58.126 -0.336 RESID 63 (K): CB 32.650 32.650 31.991 0.659 RESID 63 (K): H 8.490 8.490 8.586 -0.096 RESID 64 (E): N 113.950 113.950 117.555 -3.605 RESID 64 (E): HA 3.465 3.465 3.925 -0.460 RESID 64 (E): C 175.250 175.250 176.079 -0.829 RESID 64 (E): CA 57.890 57.890 57.615 0.275 RESID 64 (E): CB 25.900 25.900 28.747 -2.847 RESID 64 (E): H 9.280 9.280 9.081 0.199 RESID 65 (S): N 114.730 114.730 115.251 -0.521 RESID 65 (S): HA 4.640 4.640 4.488 0.152 RESID 65 (S): C 172.160 172.160 173.709 -1.549 RESID 65 (S): CA 60.890 60.890 60.816 0.074 RESID 65 (S): CB 64.910 64.910 64.069 0.841 RESID 65 (S): H 7.670 7.670 7.587 0.083 RESID 66 (T): N 117.110 117.110 121.177 -4.067 RESID 66 (T): HA 5.270 5.270 5.193 0.077 RESID 66 (T): C 173.950 173.950 174.120 -0.170 RESID 66 (T): CA 62.340 62.340 61.728 0.612 RESID 66 (T): CB 70.080 70.080 70.466 -0.386 RESID 66 (T): H 8.730 8.730 8.516 0.214 RESID 67 (L): N 127.110 127.110 127.360 -0.250 RESID 67 (L): HA 5.060 5.060 4.751 0.309 RESID 67 (L): C 175.770 175.770 175.302 0.468 RESID 67 (L): CA 53.900 53.900 53.796 0.104 RESID 67 (L): CB 44.260 44.260 43.749 0.511 RESID 67 (L): H 9.410 9.410 9.118 0.292 RESID 68 (H): N 118.380 118.380 119.083 -0.703 RESID 68 (H): HA 5.240 5.240 5.144 0.096 RESID 68 (H): C 173.150 173.150 173.951 -0.801 RESID 68 (H): CA 55.000 55.000 55.223 -0.223 RESID 68 (H): CB 30.530 30.530 31.934 -1.405 RESID 68 (H): H 9.230 9.230 8.430 0.800 RESID 69 (L): N 124.460 124.460 127.200 -2.740 RESID 69 (L): HA 5.190 5.190 4.896 0.294 RESID 69 (L): C 175.270 175.270 174.269 1.001 RESID 69 (L): CA 53.890 53.890 53.744 0.146 RESID 69 (L): CB 44.380 44.380 44.345 0.035 RESID 69 (L): H 8.340 8.340 8.860 -0.520 RESID 70 (V): N 126.940 126.940 120.817 6.123 RESID 70 (V): HA 4.350 4.350 4.651 -0.301 RESID 70 (V): C 174.000 174.000 173.833 0.167 RESID 70 (V): CA 60.800 60.800 59.634 1.166 RESID 70 (V): CB 34.910 34.910 35.645 -0.735 RESID 70 (V): H 9.200 9.200 9.104 0.096 RESID 71 (L): N 123.130 123.130 124.691 -1.561 RESID 71 (L): HA 5.060 5.060 4.901 0.159 RESID 71 (L): C 177.830 177.830 177.534 0.296 RESID 71 (L): CA 53.940 53.940 53.785 0.155 RESID 71 (L): CB 42.850 42.850 43.246 -0.396 RESID 71 (L): H 8.120 8.120 8.620 -0.500 RESID 72 (R): N 123.490 123.490 124.790 -1.300 RESID 72 (R): HA 4.301 4.301 4.328 -0.027 RESID 72 (R): C 175.350 175.350 175.906 -0.556 RESID 72 (R): CA 55.610 55.610 56.650 -1.040 RESID 72 (R): CB 31.350 31.350 28.372 2.978 RESID 72 (R): H 8.580 8.580 8.726 -0.146 N HA C CA CB H RESID 3 (I): -3.683 -0.258 -1.114 0.924 0.608 -0.483 RESID 4 (F): -1.595 0.399 0.138 -0.564 0.673 0.428 RESID 5 (V): -1.523 -0.047 0.206 -0.273 0.698 -0.024 RESID 6 (K): -1.818 0.418 0.613 -0.273 -0.080 -0.337 RESID 7 (T): -4.076 0.324 0.450 -1.308 0.672 -0.251 RESID 8 (L): -2.628 0.281 1.035 -0.963 0.127 0.609 RESID 9 (T): -1.534 0.218 -0.577 -0.543 0.893 -0.228 RESID 10 (G): -2.146 ----- -0.265 -0.062 ----- -0.490 RESID 11 (K): 0.673 -0.174 0.585 0.724 -0.968 -0.383 RESID 12 (T): 1.393 0.073 -0.451 0.177 0.699 0.324 RESID 13 (I): 2.894 -0.134 0.217 0.750 0.028 0.288 RESID 14 (T): 0.505 -0.026 0.214 -0.165 -0.452 0.115 RESID 15 (L): 0.285 -0.010 -0.016 -0.884 1.477 -0.163 RESID 16 (E): 0.586 -0.530 -0.419 -0.151 -1.663 -0.484 RESID 17 (V): -2.814 -0.118 -0.213 -0.975 0.632 0.597 RESID 18 (E): -1.792 0.281 0.571 -0.440 -0.176 0.771 RESID 19 (P): ----- -0.138 -2.464 -0.080 -0.059 ----- RESID 20 (S): -5.201 0.104 0.366 -1.575 0.433 -1.003 RESID 21 (D): -0.427 0.046 0.018 0.880 -0.734 0.452 RESID 22 (T): -4.719 0.331 0.731 -2.040 0.464 -0.295 RESID 23 (I): -1.945 -0.122 1.161 -0.555 -2.038 0.136 RESID 24 (E): -0.074 0.111 -0.098 0.156 -1.085 1.703 RESID 25 (N): 2.990 0.055 0.377 0.015 -0.290 0.219 RESID 26 (V): 0.865 -0.125 0.176 0.848 -0.866 -0.151 RESID 27 (K): -0.812 0.478 1.509 -0.489 1.516 0.273 RESID 28 (A): 1.961 -0.181 0.883 0.490 -0.729 0.144 RESID 29 (K): 0.500 0.223 1.001 0.322 1.025 0.278 RESID 30 (I): 0.756 -0.069 0.771 1.304 -0.586 0.321 RESID 31 (Q): 2.708 -0.201 0.604 0.927 -0.861 0.249 RESID 32 (D): 0.922 -0.085 -0.737 0.551 -0.286 -0.187 RESID 33 (K): -3.400 0.143 -0.550 -0.411 0.809 0.028 RESID 34 (E): -0.469 0.171 0.877 -0.783 1.725 0.893 RESID 35 (G): -0.742 ----- -0.395 0.269 ----- 0.457 RESID 36 (I): -1.674 0.220 -0.501 -0.440 2.024 -1.397 RESID 37 (P): ----- 0.109 0.948 -0.396 0.724 ----- RESID 38 (P): ----- -0.081 0.258 0.884 0.999 ----- RESID 39 (D): -2.711 -0.013 -0.393 -0.943 -0.960 -0.013 RESID 40 (Q): -0.595 0.255 0.292 -1.288 0.749 0.001 RESID 41 (Q): -0.684 -0.195 1.140 0.535 1.898 0.324 RESID 42 (R): -3.229 -0.128 -0.074 0.402 -0.821 -0.303 RESID 43 (L): -4.427 ----- -0.541 -0.329 1.785 -0.044 RESID 44 (I): 1.219 -0.000 2.475 -0.404 0.691 0.220 RESID 45 (F): -3.030 0.022 0.053 -0.371 0.685 -0.219 RESID 46 (A): 0.934 -0.051 -0.603 -0.295 0.000 0.005 RESID 47 (G): -2.625 ----- -0.846 -0.134 ----- -0.362 RESID 48 (K): -1.103 0.100 -0.892 -0.582 1.065 0.216 RESID 49 (Q): -2.630 0.239 -0.043 -0.765 -0.421 -0.025 RESID 50 (L): -1.623 -0.112 1.010 0.306 -0.941 0.425 RESID 51 (E): 0.017 -0.077 -1.086 1.133 -0.945 0.229 RESID 52 (D): -6.700 -0.002 -0.525 -1.189 0.206 -0.673 RESID 53 (G): 1.696 ----- 0.771 0.369 ----- 0.956 RESID 54 (R): -2.041 -0.021 -0.393 0.059 -0.257 0.022 RESID 55 (T): -4.086 0.500 0.360 -1.076 1.498 -0.366 RESID 56 (L): -2.734 -0.077 1.818 0.708 -0.976 -0.690 RESID 57 (S): -1.443 0.097 1.325 -0.165 0.263 0.197 RESID 58 (D): -0.092 -0.007 0.257 0.448 -0.083 0.065 RESID 59 (Y): -0.300 0.167 -0.596 0.000 1.604 0.045 RESID 60 (N): 1.144 -0.046 -0.187 -0.346 0.719 0.175 RESID 61 (I): -0.964 -0.601 -0.799 0.561 -1.746 -0.831 RESID 62 (Q): -0.864 -0.331 0.345 0.232 -0.408 -0.503 RESID 63 (K): -1.527 0.026 -0.783 -0.336 0.659 -0.096 RESID 64 (E): -3.605 -0.460 -0.829 0.275 -2.847 0.199 RESID 65 (S): -0.521 0.152 -1.549 0.074 0.841 0.083 RESID 66 (T): -4.067 0.077 -0.170 0.612 -0.386 0.214 RESID 67 (L): -0.250 0.309 0.468 0.104 0.511 0.292 RESID 68 (H): -0.703 0.096 -0.801 -0.223 -1.405 0.800 RESID 69 (L): -2.740 0.294 1.001 0.146 0.035 -0.520 RESID 70 (V): 6.123 -0.301 0.167 1.166 -0.735 0.096 RESID 71 (L): -1.561 0.159 0.296 0.155 -0.396 -0.500 RESID 72 (R): -1.300 -0.027 -0.556 -1.040 2.978 -0.146 DATA CS_STAT_INFO N RMS: 2.429 ppm Count: 68 Average Difference: 1.044 +/- 2.210 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 74 Average Difference: -0.056 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.821 ppm Count: 71 Average Difference: -0.102 +/- 0.820 ppm DATA CS_STAT_INFO CA RMS: 0.697 ppm Count: 71 Average Difference: 0.081 +/- 0.697 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 67 Average Difference: -0.118 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 68 Average Difference: -0.032 +/- 0.484 ppm ############################################################################ For conformer 167: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.008 2.212 RESID 2 (Q): HA 5.249 5.249 5.381 -0.132 RESID 2 (Q): C 175.920 175.920 175.734 0.186 RESID 2 (Q): CA 55.080 55.080 55.230 -0.150 RESID 2 (Q): CB 30.760 30.760 30.318 0.442 RESID 2 (Q): H 8.900 8.900 8.485 0.415 RESID 3 (I): N 115.340 115.340 115.278 0.062 RESID 3 (I): HA 4.213 4.213 4.665 -0.452 RESID 3 (I): C 172.450 172.450 173.485 -1.035 RESID 3 (I): CA 59.570 59.570 60.204 -0.634 RESID 3 (I): CB 42.210 42.210 42.459 -0.249 RESID 3 (I): H 8.320 8.320 8.670 -0.350 RESID 4 (F): N 118.110 118.110 119.263 -1.153 RESID 4 (F): HA 5.630 5.630 5.565 0.065 RESID 4 (F): C 175.320 175.320 174.844 0.476 RESID 4 (F): CA 55.210 55.210 56.217 -1.007 RESID 4 (F): CB 41.480 41.480 42.602 -1.123 RESID 4 (F): H 8.610 8.610 8.651 -0.041 RESID 5 (V): N 121.000 121.000 123.214 -2.214 RESID 5 (V): HA 4.725 4.725 4.815 -0.090 RESID 5 (V): C 174.870 174.870 175.313 -0.443 RESID 5 (V): CA 60.620 60.620 61.113 -0.493 RESID 5 (V): CB 34.230 34.230 33.990 0.240 RESID 5 (V): H 9.300 9.300 9.311 -0.011 RESID 6 (K): N 127.520 127.520 128.112 -0.592 RESID 6 (K): HA 5.367 5.367 4.961 0.406 RESID 6 (K): C 177.140 177.140 176.749 0.391 RESID 6 (K): CA 54.520 54.520 54.946 -0.426 RESID 6 (K): CB 35.050 35.050 33.903 1.147 RESID 6 (K): H 8.820 8.820 9.263 -0.443 RESID 7 (T): N 115.400 115.400 114.982 0.418 RESID 7 (T): HA 4.970 4.970 4.520 0.450 RESID 7 (T): C 176.910 176.910 176.605 0.305 RESID 7 (T): CA 60.470 60.470 60.764 -0.294 RESID 7 (T): CB 70.630 70.630 70.481 0.149 RESID 7 (T): H 8.730 8.730 8.483 0.247 RESID 8 (L): N 121.330 121.330 121.685 -0.355 RESID 8 (L): HA 4.310 4.310 4.150 0.160 RESID 8 (L): C 178.800 178.800 178.583 0.217 RESID 8 (L): CA 57.580 57.580 57.930 -0.350 RESID 8 (L): CB 41.970 41.970 41.500 0.470 RESID 8 (L): H 9.100 9.100 9.000 0.100 RESID 9 (T): N 105.590 105.590 107.661 -2.071 RESID 9 (T): HA 4.428 4.428 4.264 0.164 RESID 9 (T): C 175.520 175.520 175.921 -0.401 RESID 9 (T): CA 61.400 61.400 62.120 -0.720 RESID 9 (T): CB 69.140 69.140 68.379 0.761 RESID 9 (T): H 7.630 7.630 7.589 0.041 RESID 10 (G): N 108.890 108.890 111.699 -2.809 RESID 10 (G): C 174.070 174.070 173.793 0.277 RESID 10 (G): CA 45.460 45.460 45.475 -0.015 RESID 10 (G): H 7.810 7.810 8.217 -0.407 RESID 11 (K): N 121.600 121.600 120.497 1.103 RESID 11 (K): HA 4.361 4.361 4.610 -0.249 RESID 11 (K): C 175.940 175.940 175.487 0.453 RESID 11 (K): CA 56.280 56.280 55.298 0.982 RESID 11 (K): CB 33.200 33.200 33.442 -0.242 RESID 11 (K): H 7.280 7.280 7.841 -0.561 RESID 12 (T): N 120.440 120.440 113.003 7.437 RESID 12 (T): HA 5.046 5.046 5.418 -0.372 RESID 12 (T): C 174.320 174.320 174.215 0.105 RESID 12 (T): CA 62.390 62.390 60.212 2.178 RESID 12 (T): CB 69.910 69.910 71.230 -1.320 RESID 12 (T): H 8.650 8.650 8.208 0.442 RESID 13 (I): N 127.110 127.110 126.333 0.777 RESID 13 (I): HA 4.544 4.544 4.561 -0.017 RESID 13 (I): C 175.220 175.220 175.519 -0.299 RESID 13 (I): CA 59.980 59.980 60.187 -0.207 RESID 13 (I): CB 40.950 40.950 40.656 0.294 RESID 13 (I): H 9.450 9.450 9.122 0.328 RESID 14 (T): N 121.520 121.520 123.312 -1.792 RESID 14 (T): HA 4.964 4.964 4.416 0.548 RESID 14 (T): C 173.790 173.790 173.796 -0.006 RESID 14 (T): CA 61.940 61.940 61.725 0.215 RESID 14 (T): CB 69.650 69.650 69.570 0.080 RESID 14 (T): H 8.710 8.710 8.454 0.256 RESID 15 (L): N 124.800 124.800 125.882 -1.082 RESID 15 (L): HA 4.780 4.780 4.648 0.132 RESID 15 (L): C 174.670 174.670 174.569 0.101 RESID 15 (L): CA 52.830 52.830 53.686 -0.856 RESID 15 (L): CB 47.070 47.070 46.838 0.232 RESID 15 (L): H 8.710 8.710 8.706 0.004 RESID 16 (E): N 122.160 122.160 123.985 -1.825 RESID 16 (E): HA 4.917 4.917 5.327 -0.410 RESID 16 (E): C 175.860 175.860 175.698 0.162 RESID 16 (E): CA 54.820 54.820 54.471 0.349 RESID 16 (E): CB 29.450 29.450 30.350 -0.900 RESID 16 (E): H 8.140 8.140 8.461 -0.321 RESID 17 (V): N 117.210 117.210 118.828 -1.618 RESID 17 (V): HA 4.714 4.714 4.583 0.131 RESID 17 (V): C 174.160 174.160 175.033 -0.873 RESID 17 (V): CA 58.430 58.430 58.926 -0.496 RESID 17 (V): CB 36.400 36.400 35.515 0.885 RESID 17 (V): H 8.900 8.900 8.725 0.175 RESID 18 (E): N 118.990 118.990 121.300 -2.310 RESID 18 (E): HA 5.079 5.079 4.800 0.279 RESID 18 (E): C 176.160 176.160 175.935 0.225 RESID 18 (E): CA 52.720 52.720 52.387 0.333 RESID 18 (E): CB 30.310 30.310 29.868 0.442 RESID 18 (E): H 8.640 8.640 8.240 0.400 RESID 19 (P): HA 4.141 4.141 4.311 -0.170 RESID 19 (P): C 175.310 175.310 177.372 -2.062 RESID 19 (P): CA 65.470 65.470 65.214 0.256 RESID 19 (P): CB 31.950 31.950 32.036 -0.086 RESID 20 (S): N 103.400 103.400 110.110 -6.710 RESID 20 (S): HA 4.370 4.370 4.364 0.006 RESID 20 (S): C 174.660 174.660 174.396 0.264 RESID 20 (S): CA 57.400 57.400 58.638 -1.238 RESID 20 (S): CB 63.370 63.370 63.114 0.256 RESID 20 (S): H 7.040 7.040 8.254 -1.214 RESID 21 (D): N 123.480 123.480 123.899 -0.419 RESID 21 (D): HA 4.695 4.695 4.714 -0.019 RESID 21 (D): C 176.360 176.360 175.602 0.758 RESID 21 (D): CA 55.700 55.700 54.584 1.116 RESID 21 (D): CB 40.800 40.800 41.968 -1.168 RESID 21 (D): H 8.030 8.030 7.523 0.507 RESID 22 (T): N 108.800 108.800 110.690 -1.890 RESID 22 (T): HA 4.920 4.920 5.150 -0.230 RESID 22 (T): C 176.750 176.750 176.434 0.316 RESID 22 (T): CA 59.690 59.690 60.267 -0.577 RESID 22 (T): CB 71.200 71.200 71.121 0.079 RESID 22 (T): H 7.900 7.900 8.725 -0.825 RESID 23 (I): N 121.190 121.190 121.029 0.161 RESID 23 (I): HA 3.657 3.657 3.963 -0.306 RESID 23 (I): C 179.040 179.040 177.627 1.413 RESID 23 (I): CA 62.260 62.260 61.877 0.383 RESID 23 (I): CB 34.350 34.350 36.165 -1.815 RESID 23 (I): H 8.560 8.560 8.589 -0.029 RESID 24 (E): N 120.830 120.830 122.313 -1.483 RESID 24 (E): HA 3.917 3.917 4.004 -0.087 RESID 24 (E): C 178.640 178.640 178.391 0.249 RESID 24 (E): CA 60.220 60.220 60.079 0.141 RESID 24 (E): CB 28.280 28.280 29.559 -1.279 RESID 24 (E): H 9.760 9.760 8.058 1.702 RESID 25 (N): N 120.570 120.570 118.907 1.663 RESID 25 (N): HA 4.525 4.525 4.454 0.071 RESID 25 (N): C 178.380 178.380 177.930 0.450 RESID 25 (N): CA 56.060 56.060 56.190 -0.130 RESID 25 (N): CB 38.450 38.450 38.421 0.029 RESID 25 (N): H 7.920 7.920 7.699 0.221 RESID 26 (V): N 121.710 121.710 120.580 1.130 RESID 26 (V): HA 3.397 3.397 3.647 -0.250 RESID 26 (V): C 177.950 177.950 177.491 0.459 RESID 26 (V): CA 67.660 67.660 66.131 1.529 RESID 26 (V): CB 30.840 30.840 30.947 -0.107 RESID 26 (V): H 8.070 8.070 8.278 -0.208 RESID 27 (K): N 118.860 118.860 120.346 -1.486 RESID 27 (K): HA 4.580 4.580 4.196 0.384 RESID 27 (K): C 180.550 180.550 179.069 1.481 RESID 27 (K): CA 59.250 59.250 59.860 -0.610 RESID 27 (K): CB 33.730 33.730 32.141 1.589 RESID 27 (K): H 8.560 8.560 8.403 0.157 RESID 28 (A): N 123.440 123.440 121.961 1.479 RESID 28 (A): HA 4.160 4.160 4.214 -0.054 RESID 28 (A): C 180.300 180.300 179.239 1.061 RESID 28 (A): CA 55.370 55.370 54.669 0.701 RESID 28 (A): CB 17.710 17.710 18.531 -0.821 RESID 28 (A): H 8.060 8.060 7.842 0.218 RESID 29 (K): N 119.940 119.940 119.825 0.115 RESID 29 (K): HA 4.207 4.207 3.981 0.226 RESID 29 (K): C 180.320 180.320 179.193 1.127 RESID 29 (K): CA 59.650 59.650 59.397 0.254 RESID 29 (K): CB 33.290 33.290 32.421 0.869 RESID 29 (K): H 7.850 7.850 7.643 0.207 RESID 30 (I): N 121.080 121.080 120.314 0.766 RESID 30 (I): HA 3.507 3.507 3.545 -0.038 RESID 30 (I): C 178.310 178.310 177.265 1.045 RESID 30 (I): CA 66.150 66.150 65.461 0.689 RESID 30 (I): CB 36.800 36.800 37.845 -1.045 RESID 30 (I): H 8.280 8.280 8.367 -0.087 RESID 31 (Q): N 123.490 123.490 120.418 3.072 RESID 31 (Q): HA 3.829 3.829 3.915 -0.086 RESID 31 (Q): C 178.890 178.890 178.506 0.384 RESID 31 (Q): CA 60.000 60.000 59.083 0.917 RESID 31 (Q): CB 27.720 27.720 28.463 -0.743 RESID 31 (Q): H 8.580 8.580 8.288 0.292 RESID 32 (D): N 119.360 119.360 118.610 0.750 RESID 32 (D): HA 4.354 4.354 4.424 -0.070 RESID 32 (D): C 177.250 177.250 177.572 -0.322 RESID 32 (D): CA 57.190 57.190 56.487 0.702 RESID 32 (D): CB 40.580 40.580 40.751 -0.171 RESID 32 (D): H 8.010 8.010 7.914 0.096 RESID 33 (K): N 115.130 115.130 117.900 -2.770 RESID 33 (K): HA 4.337 4.337 4.450 -0.113 RESID 33 (K): C 177.870 177.870 178.142 -0.272 RESID 33 (K): CA 58.050 58.050 57.275 0.775 RESID 33 (K): CB 34.170 34.170 33.499 0.671 RESID 33 (K): H 7.430 7.430 7.696 -0.266 RESID 34 (E): N 113.870 113.870 115.876 -2.006 RESID 34 (E): HA 4.625 4.625 4.452 0.173 RESID 34 (E): C 177.840 177.840 177.553 0.287 RESID 34 (E): CA 55.170 55.170 56.403 -1.233 RESID 34 (E): CB 32.660 32.660 32.037 0.623 RESID 34 (E): H 8.740 8.740 8.094 0.646 RESID 35 (G): N 108.650 108.650 108.626 0.024 RESID 35 (G): C 173.960 173.960 174.175 -0.215 RESID 35 (G): CA 46.080 46.080 45.681 0.399 RESID 35 (G): H 8.530 8.530 7.937 0.593 RESID 36 (I): N 119.880 119.880 122.125 -2.245 RESID 36 (I): HA 4.445 4.445 4.260 0.185 RESID 36 (I): C 173.590 173.590 174.015 -0.425 RESID 36 (I): CA 57.750 57.750 58.011 -0.261 RESID 36 (I): CB 40.580 40.580 38.302 2.278 RESID 36 (I): H 6.150 6.150 7.679 -1.529 RESID 37 (P): HA 4.634 4.634 4.507 0.127 RESID 37 (P): C 176.940 176.940 176.031 0.909 RESID 37 (P): CA 61.660 61.660 62.075 -0.415 RESID 37 (P): CB 31.850 31.850 31.084 0.766 RESID 38 (P): HA 4.117 4.117 4.168 -0.051 RESID 38 (P): C 178.320 178.320 178.562 -0.242 RESID 38 (P): CA 66.260 66.260 65.908 0.352 RESID 38 (P): CB 32.890 32.890 31.851 1.039 RESID 39 (D): N 113.380 113.380 114.156 -0.776 RESID 39 (D): HA 4.430 4.430 4.425 0.005 RESID 39 (D): C 177.090 177.090 177.076 0.014 RESID 39 (D): CA 55.640 55.640 56.131 -0.491 RESID 39 (D): CB 39.540 39.540 40.277 -0.737 RESID 39 (D): H 8.550 8.550 8.766 -0.216 RESID 40 (Q): N 116.780 116.780 117.079 -0.299 RESID 40 (Q): HA 4.464 4.464 4.250 0.214 RESID 40 (Q): C 175.380 175.380 176.655 -1.275 RESID 40 (Q): CA 55.640 55.640 56.048 -0.408 RESID 40 (Q): CB 30.140 30.140 29.763 0.377 RESID 40 (Q): H 7.820 7.820 7.773 0.047 RESID 41 (Q): N 117.720 117.720 118.922 -1.202 RESID 41 (Q): HA 4.244 4.244 4.428 -0.184 RESID 41 (Q): C 176.300 176.300 175.425 0.875 RESID 41 (Q): CA 56.470 56.470 56.698 -0.228 RESID 41 (Q): CB 31.650 31.650 29.745 1.905 RESID 41 (Q): H 7.480 7.480 7.394 0.086 RESID 42 (R): N 122.680 122.680 120.552 2.128 RESID 42 (R): HA 4.500 4.500 4.674 -0.174 RESID 42 (R): C 174.050 174.050 174.098 -0.048 RESID 42 (R): CA 55.050 55.050 54.117 0.933 RESID 42 (R): CB 31.750 31.750 32.790 -1.040 RESID 42 (R): H 8.530 8.530 8.688 -0.158 RESID 43 (L): N 124.040 124.040 124.216 -0.176 RESID 43 (L): C 175.290 175.290 175.632 -0.342 RESID 43 (L): CA 52.980 52.980 54.389 -1.409 RESID 43 (L): CB 45.790 45.790 43.707 2.083 RESID 43 (L): H 8.820 8.820 8.911 -0.091 RESID 44 (I): N 121.920 121.920 122.809 -0.889 RESID 44 (I): HA 4.992 4.992 4.928 0.064 RESID 44 (I): C 176.060 176.060 174.244 1.816 RESID 44 (I): CA 58.980 58.980 58.929 0.051 RESID 44 (I): CB 41.420 41.420 39.464 1.956 RESID 44 (I): H 9.030 9.030 8.993 0.037 RESID 45 (F): N 125.390 125.390 127.919 -2.529 RESID 45 (F): HA 5.045 5.045 4.993 0.052 RESID 45 (F): C 174.470 174.470 174.503 -0.033 RESID 45 (F): CA 57.020 57.020 56.308 0.712 RESID 45 (F): CB 43.760 43.760 42.709 1.051 RESID 45 (F): H 8.830 8.830 9.042 -0.212 RESID 46 (A): N 132.200 132.200 130.796 1.404 RESID 46 (A): HA 3.690 3.690 3.645 0.045 RESID 46 (A): C 177.290 177.290 177.579 -0.289 RESID 46 (A): CA 52.540 52.540 52.455 0.085 RESID 46 (A): CB 16.570 16.570 16.179 0.391 RESID 46 (A): H 8.810 8.810 9.052 -0.242 RESID 47 (G): N 102.340 102.340 103.940 -1.600 RESID 47 (G): C 173.810 173.810 174.176 -0.366 RESID 47 (G): CA 45.350 45.350 44.940 0.410 RESID 47 (G): H 8.130 8.130 8.514 -0.384 RESID 48 (K): N 121.570 121.570 121.843 -0.273 RESID 48 (K): HA 4.622 4.622 4.577 0.045 RESID 48 (K): C 174.700 174.700 175.128 -0.428 RESID 48 (K): CA 54.550 54.550 55.169 -0.619 RESID 48 (K): CB 34.530 34.530 34.445 0.085 RESID 48 (K): H 7.980 7.980 7.856 0.124 RESID 49 (Q): N 122.410 122.410 125.785 -3.375 RESID 49 (Q): HA 4.560 4.560 4.709 -0.149 RESID 49 (Q): C 175.670 175.670 175.570 0.100 RESID 49 (Q): CA 55.740 55.740 55.718 0.022 RESID 49 (Q): CB 29.000 29.000 29.760 -0.760 RESID 49 (Q): H 8.600 8.600 8.641 -0.041 RESID 50 (L): N 125.520 125.520 127.833 -2.313 RESID 50 (L): HA 4.090 4.090 4.399 -0.309 RESID 50 (L): C 176.660 176.660 176.303 0.357 RESID 50 (L): CA 54.240 54.240 54.352 -0.112 RESID 50 (L): CB 41.570 41.570 42.224 -0.654 RESID 50 (L): H 8.530 8.530 8.804 -0.274 RESID 51 (E): N 122.940 122.940 121.432 1.508 RESID 51 (E): HA 4.488 4.488 4.592 -0.104 RESID 51 (E): C 175.870 175.870 176.493 -0.623 RESID 51 (E): CA 55.960 55.960 54.694 1.266 RESID 51 (E): CB 31.570 31.570 31.183 0.387 RESID 51 (E): H 8.400 8.400 9.031 -0.631 RESID 52 (D): N 120.030 120.030 125.259 -5.229 RESID 52 (D): HA 4.359 4.359 4.371 -0.012 RESID 52 (D): C 177.330 177.330 177.641 -0.311 RESID 52 (D): CA 56.960 56.960 57.705 -0.745 RESID 52 (D): CB 40.850 40.850 40.715 0.135 RESID 52 (D): H 8.160 8.160 8.856 -0.696 RESID 53 (G): N 106.660 106.660 104.518 2.142 RESID 53 (G): C 174.870 174.870 174.589 0.281 RESID 53 (G): CA 45.170 45.170 44.961 0.209 RESID 53 (G): H 9.390 9.390 8.481 0.909 RESID 54 (R): N 119.050 119.050 120.141 -1.091 RESID 54 (R): HA 4.695 4.695 4.769 -0.074 RESID 54 (R): C 175.350 175.350 175.553 -0.203 RESID 54 (R): CA 54.390 54.390 53.346 1.044 RESID 54 (R): CB 32.650 32.650 33.014 -0.364 RESID 54 (R): H 7.460 7.460 7.797 -0.337 RESID 55 (T): N 108.400 108.400 111.906 -3.506 RESID 55 (T): HA 5.240 5.240 5.168 0.072 RESID 55 (T): C 176.560 176.560 176.393 0.167 RESID 55 (T): CA 59.690 59.690 59.997 -0.307 RESID 55 (T): CB 72.260 72.260 71.355 0.905 RESID 55 (T): H 8.730 8.730 8.954 -0.224 RESID 56 (L): N 117.920 117.920 121.871 -3.951 RESID 56 (L): HA 4.060 4.060 3.996 0.064 RESID 56 (L): C 180.810 180.810 179.017 1.793 RESID 56 (L): CA 58.710 58.710 58.320 0.390 RESID 56 (L): CB 40.370 40.370 40.273 0.097 RESID 56 (L): H 8.140 8.140 8.590 -0.450 RESID 57 (S): N 113.330 113.330 114.022 -0.692 RESID 57 (S): HA 4.370 4.370 4.163 0.207 RESID 57 (S): C 178.310 178.310 177.078 1.232 RESID 57 (S): CA 61.080 61.080 61.602 -0.522 RESID 57 (S): CB 62.530 62.530 62.356 0.174 RESID 57 (S): H 8.470 8.470 8.293 0.177 RESID 58 (D): N 124.190 124.190 122.893 1.297 RESID 58 (D): HA 4.296 4.296 4.359 -0.063 RESID 58 (D): C 177.400 177.400 177.236 0.164 RESID 58 (D): CA 57.180 57.180 56.726 0.454 RESID 58 (D): CB 40.100 40.100 40.396 -0.296 RESID 58 (D): H 7.930 7.930 7.686 0.244 RESID 59 (Y): N 115.510 115.510 116.008 -0.498 RESID 59 (Y): HA 4.670 4.670 4.622 0.048 RESID 59 (Y): C 174.700 174.700 175.076 -0.376 RESID 59 (Y): CA 58.250 58.250 57.427 0.823 RESID 59 (Y): CB 40.070 40.070 38.212 1.858 RESID 59 (Y): H 7.250 7.250 7.475 -0.225 RESID 60 (N): N 115.900 115.900 117.498 -1.598 RESID 60 (N): HA 4.355 4.355 4.329 0.026 RESID 60 (N): C 174.340 174.340 174.401 -0.061 RESID 60 (N): CA 54.120 54.120 54.364 -0.244 RESID 60 (N): CB 37.410 37.410 37.508 -0.098 RESID 60 (N): H 8.150 8.150 7.747 0.403 RESID 61 (I): N 118.600 118.600 119.814 -1.214 RESID 61 (I): HA 3.393 3.393 3.584 -0.191 RESID 61 (I): C 174.610 174.610 174.990 -0.380 RESID 61 (I): CA 62.420 62.420 62.199 0.221 RESID 61 (I): CB 36.740 36.740 37.867 -1.127 RESID 61 (I): H 7.250 7.250 7.968 -0.718 RESID 62 (Q): N 124.740 124.740 125.204 -0.464 RESID 62 (Q): HA 4.506 4.506 4.807 -0.301 RESID 62 (Q): C 175.970 175.970 175.645 0.325 RESID 62 (Q): CA 53.660 53.660 53.504 0.156 RESID 62 (Q): CB 31.650 31.650 32.732 -1.082 RESID 62 (Q): H 7.610 7.610 7.900 -0.290 RESID 63 (K): N 120.300 120.300 121.562 -1.262 RESID 63 (K): HA 4.001 4.001 4.144 -0.143 RESID 63 (K): C 175.810 175.810 176.940 -1.130 RESID 63 (K): CA 57.790 57.790 57.619 0.171 RESID 63 (K): CB 32.650 32.650 31.554 1.096 RESID 63 (K): H 8.490 8.490 8.748 -0.258 RESID 64 (E): N 113.950 113.950 120.303 -6.353 RESID 64 (E): HA 3.465 3.465 4.038 -0.573 RESID 64 (E): C 175.250 175.250 176.654 -1.404 RESID 64 (E): CA 57.890 57.890 58.088 -0.198 RESID 64 (E): CB 25.900 25.900 28.406 -2.506 RESID 64 (E): H 9.280 9.280 9.185 0.095 RESID 65 (S): N 114.730 114.730 115.040 -0.310 RESID 65 (S): HA 4.640 4.640 4.456 0.184 RESID 65 (S): C 172.160 172.160 173.910 -1.750 RESID 65 (S): CA 60.890 60.890 60.779 0.111 RESID 65 (S): CB 64.910 64.910 64.000 0.910 RESID 65 (S): H 7.670 7.670 7.779 -0.109 RESID 66 (T): N 117.110 117.110 118.978 -1.868 RESID 66 (T): HA 5.270 5.270 5.250 0.020 RESID 66 (T): C 173.950 173.950 174.020 -0.070 RESID 66 (T): CA 62.340 62.340 61.740 0.600 RESID 66 (T): CB 70.080 70.080 70.062 0.018 RESID 66 (T): H 8.730 8.730 8.198 0.532 RESID 67 (L): N 127.110 127.110 127.204 -0.094 RESID 67 (L): HA 5.060 5.060 4.873 0.187 RESID 67 (L): C 175.770 175.770 175.122 0.648 RESID 67 (L): CA 53.900 53.900 54.025 -0.125 RESID 67 (L): CB 44.260 44.260 44.305 -0.045 RESID 67 (L): H 9.410 9.410 9.284 0.126 RESID 68 (H): N 118.380 118.380 122.373 -3.993 RESID 68 (H): HA 5.240 5.240 5.217 0.023 RESID 68 (H): C 173.150 173.150 173.508 -0.358 RESID 68 (H): CA 55.000 55.000 54.594 0.406 RESID 68 (H): CB 30.530 30.530 32.797 -2.267 RESID 68 (H): H 9.230 9.230 9.047 0.183 RESID 69 (L): N 124.460 124.460 129.807 -5.347 RESID 69 (L): HA 5.190 5.190 4.893 0.297 RESID 69 (L): C 175.270 175.270 174.152 1.118 RESID 69 (L): CA 53.890 53.890 53.621 0.269 RESID 69 (L): CB 44.380 44.380 43.859 0.521 RESID 69 (L): H 8.340 8.340 7.718 0.622 RESID 70 (V): N 126.940 126.940 125.346 1.594 RESID 70 (V): HA 4.350 4.350 4.429 -0.079 RESID 70 (V): C 174.000 174.000 174.532 -0.532 RESID 70 (V): CA 60.800 60.800 60.266 0.534 RESID 70 (V): CB 34.910 34.910 35.388 -0.478 RESID 70 (V): H 9.200 9.200 8.675 0.525 RESID 71 (L): N 123.130 123.130 124.269 -1.139 RESID 71 (L): HA 5.060 5.060 4.933 0.127 RESID 71 (L): C 177.830 177.830 176.277 1.553 RESID 71 (L): CA 53.940 53.940 53.137 0.803 RESID 71 (L): CB 42.850 42.850 44.186 -1.336 RESID 71 (L): H 8.120 8.120 8.383 -0.263 RESID 72 (R): N 123.490 123.490 126.540 -3.050 RESID 72 (R): HA 4.301 4.301 4.207 0.094 RESID 72 (R): C 175.350 175.350 175.005 0.345 RESID 72 (R): CA 55.610 55.610 57.236 -1.627 RESID 72 (R): CB 31.350 31.350 29.794 1.556 RESID 72 (R): H 8.580 8.580 8.642 -0.062 N HA C CA CB H RESID 3 (I): 0.062 -0.452 -1.035 -0.634 -0.249 -0.350 RESID 4 (F): -1.153 0.065 0.476 -1.007 -1.123 -0.041 RESID 5 (V): -2.214 -0.090 -0.443 -0.493 0.240 -0.011 RESID 6 (K): -0.592 0.406 0.391 -0.426 1.147 -0.443 RESID 7 (T): 0.418 0.450 0.305 -0.294 0.149 0.247 RESID 8 (L): -0.355 0.160 0.217 -0.350 0.470 0.100 RESID 9 (T): -2.071 0.164 -0.401 -0.720 0.761 0.041 RESID 10 (G): -2.809 ----- 0.277 -0.015 ----- -0.407 RESID 11 (K): 1.103 -0.249 0.453 0.982 -0.242 -0.561 RESID 12 (T): 7.437 -0.372 0.105 2.178 -1.320 0.442 RESID 13 (I): 0.777 -0.017 -0.299 -0.207 0.294 0.328 RESID 14 (T): -1.792 0.548 -0.006 0.215 0.080 0.256 RESID 15 (L): -1.082 0.132 0.101 -0.856 0.232 0.004 RESID 16 (E): -1.825 -0.410 0.162 0.349 -0.900 -0.321 RESID 17 (V): -1.618 0.131 -0.873 -0.496 0.885 0.175 RESID 18 (E): -2.310 0.279 0.225 0.333 0.442 0.400 RESID 19 (P): ----- -0.170 -2.062 0.256 -0.086 ----- RESID 20 (S): -6.710 0.006 0.264 -1.238 0.256 -1.214 RESID 21 (D): -0.419 -0.019 0.758 1.116 -1.168 0.507 RESID 22 (T): -1.890 -0.230 0.316 -0.577 0.079 -0.825 RESID 23 (I): 0.161 -0.306 1.413 0.383 -1.815 -0.029 RESID 24 (E): -1.483 -0.087 0.249 0.141 -1.279 1.702 RESID 25 (N): 1.663 0.071 0.450 -0.130 0.029 0.221 RESID 26 (V): 1.130 -0.250 0.459 1.529 -0.107 -0.208 RESID 27 (K): -1.486 0.384 1.481 -0.610 1.589 0.157 RESID 28 (A): 1.479 -0.054 1.061 0.701 -0.821 0.218 RESID 29 (K): 0.115 0.226 1.127 0.254 0.869 0.207 RESID 30 (I): 0.766 -0.038 1.045 0.689 -1.045 -0.087 RESID 31 (Q): 3.072 -0.086 0.384 0.917 -0.743 0.292 RESID 32 (D): 0.750 -0.070 -0.322 0.702 -0.171 0.096 RESID 33 (K): -2.770 -0.113 -0.272 0.775 0.671 -0.266 RESID 34 (E): -2.006 0.173 0.287 -1.233 0.623 0.646 RESID 35 (G): 0.024 ----- -0.215 0.399 ----- 0.593 RESID 36 (I): -2.245 0.185 -0.425 -0.261 2.278 -1.529 RESID 37 (P): ----- 0.127 0.909 -0.415 0.766 ----- RESID 38 (P): ----- -0.051 -0.242 0.352 1.039 ----- RESID 39 (D): -0.776 0.005 0.014 -0.491 -0.737 -0.216 RESID 40 (Q): -0.299 0.214 -1.275 -0.408 0.377 0.047 RESID 41 (Q): -1.202 -0.184 0.875 -0.228 1.905 0.086 RESID 42 (R): 2.128 -0.174 -0.048 0.933 -1.040 -0.158 RESID 43 (L): -0.176 ----- -0.342 -1.409 2.083 -0.091 RESID 44 (I): -0.889 0.064 1.816 0.051 1.956 0.037 RESID 45 (F): -2.529 0.052 -0.033 0.712 1.051 -0.212 RESID 46 (A): 1.404 0.045 -0.289 0.085 0.391 -0.242 RESID 47 (G): -1.600 ----- -0.366 0.410 ----- -0.384 RESID 48 (K): -0.273 0.045 -0.428 -0.619 0.085 0.124 RESID 49 (Q): -3.375 -0.149 0.100 0.022 -0.760 -0.041 RESID 50 (L): -2.313 -0.309 0.357 -0.112 -0.654 -0.274 RESID 51 (E): 1.508 -0.104 -0.623 1.266 0.387 -0.631 RESID 52 (D): -5.229 -0.012 -0.311 -0.745 0.135 -0.696 RESID 53 (G): 2.142 ----- 0.281 0.209 ----- 0.909 RESID 54 (R): -1.091 -0.074 -0.203 1.044 -0.364 -0.337 RESID 55 (T): -3.506 0.072 0.167 -0.307 0.905 -0.224 RESID 56 (L): -3.951 0.064 1.793 0.390 0.097 -0.450 RESID 57 (S): -0.692 0.207 1.232 -0.522 0.174 0.177 RESID 58 (D): 1.297 -0.063 0.164 0.454 -0.296 0.244 RESID 59 (Y): -0.498 0.048 -0.376 0.823 1.858 -0.225 RESID 60 (N): -1.598 0.026 -0.061 -0.244 -0.098 0.403 RESID 61 (I): -1.214 -0.191 -0.380 0.221 -1.127 -0.718 RESID 62 (Q): -0.464 -0.301 0.325 0.156 -1.082 -0.290 RESID 63 (K): -1.262 -0.143 -1.130 0.171 1.096 -0.258 RESID 64 (E): -6.353 -0.573 -1.404 -0.198 -2.506 0.095 RESID 65 (S): -0.310 0.184 -1.750 0.111 0.910 -0.109 RESID 66 (T): -1.868 0.020 -0.070 0.600 0.018 0.532 RESID 67 (L): -0.094 0.187 0.648 -0.125 -0.045 0.126 RESID 68 (H): -3.993 0.023 -0.358 0.406 -2.267 0.183 RESID 69 (L): -5.347 0.297 1.118 0.269 0.521 0.622 RESID 70 (V): 1.594 -0.079 -0.532 0.534 -0.478 0.525 RESID 71 (L): -1.139 0.127 1.553 0.803 -1.336 -0.263 RESID 72 (R): -3.050 0.094 0.345 -1.627 1.556 -0.062 DATA CS_STAT_INFO N RMS: 2.401 ppm Count: 68 Average Difference: 0.892 +/- 2.245 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 74 Average Difference: -0.033 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.759 ppm Count: 71 Average Difference: -0.103 +/- 0.758 ppm DATA CS_STAT_INFO CA RMS: 0.694 ppm Count: 71 Average Difference: -0.068 +/- 0.695 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 67 Average Difference: -0.074 +/- 1.014 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 68 Average Difference: 0.015 +/- 0.474 ppm ############################################################################ For conformer 168: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.415 1.805 RESID 2 (Q): HA 5.249 5.249 5.175 0.074 RESID 2 (Q): C 175.920 175.920 174.421 1.499 RESID 2 (Q): CA 55.080 55.080 54.304 0.776 RESID 2 (Q): CB 30.760 30.760 30.851 -0.091 RESID 2 (Q): H 8.900 8.900 8.353 0.547 RESID 3 (I): N 115.340 115.340 118.737 -3.397 RESID 3 (I): HA 4.213 4.213 4.374 -0.161 RESID 3 (I): C 172.450 172.450 173.262 -0.812 RESID 3 (I): CA 59.570 59.570 58.881 0.689 RESID 3 (I): CB 42.210 42.210 41.892 0.318 RESID 3 (I): H 8.320 8.320 8.890 -0.570 RESID 4 (F): N 118.110 118.110 118.910 -0.800 RESID 4 (F): HA 5.630 5.630 5.556 0.074 RESID 4 (F): C 175.320 175.320 175.330 -0.010 RESID 4 (F): CA 55.210 55.210 55.497 -0.287 RESID 4 (F): CB 41.480 41.480 41.933 -0.453 RESID 4 (F): H 8.610 8.610 7.933 0.677 RESID 5 (V): N 121.000 121.000 121.963 -0.963 RESID 5 (V): HA 4.725 4.725 4.604 0.121 RESID 5 (V): C 174.870 174.870 174.855 0.015 RESID 5 (V): CA 60.620 60.620 61.253 -0.633 RESID 5 (V): CB 34.230 34.230 34.850 -0.620 RESID 5 (V): H 9.300 9.300 9.242 0.058 RESID 6 (K): N 127.520 127.520 127.571 -0.051 RESID 6 (K): HA 5.367 5.367 5.412 -0.045 RESID 6 (K): C 177.140 177.140 176.771 0.369 RESID 6 (K): CA 54.520 54.520 55.043 -0.523 RESID 6 (K): CB 35.050 35.050 35.046 0.004 RESID 6 (K): H 8.820 8.820 9.234 -0.414 RESID 7 (T): N 115.400 115.400 115.532 -0.132 RESID 7 (T): HA 4.970 4.970 4.722 0.248 RESID 7 (T): C 176.910 176.910 177.125 -0.215 RESID 7 (T): CA 60.470 60.470 60.596 -0.126 RESID 7 (T): CB 70.630 70.630 70.465 0.165 RESID 7 (T): H 8.730 8.730 9.011 -0.281 RESID 8 (L): N 121.330 121.330 118.672 2.658 RESID 8 (L): HA 4.310 4.310 4.245 0.065 RESID 8 (L): C 178.800 178.800 177.119 1.681 RESID 8 (L): CA 57.580 57.580 57.877 -0.297 RESID 8 (L): CB 41.970 41.970 41.308 0.662 RESID 8 (L): H 9.100 9.100 8.535 0.565 RESID 9 (T): N 105.590 105.590 107.783 -2.193 RESID 9 (T): HA 4.428 4.428 4.340 0.088 RESID 9 (T): C 175.520 175.520 175.540 -0.020 RESID 9 (T): CA 61.400 61.400 61.551 -0.151 RESID 9 (T): CB 69.140 69.140 68.325 0.815 RESID 9 (T): H 7.630 7.630 7.493 0.137 RESID 10 (G): N 108.890 108.890 111.900 -3.010 RESID 10 (G): C 174.070 174.070 173.154 0.916 RESID 10 (G): CA 45.460 45.460 45.420 0.040 RESID 10 (G): H 7.810 7.810 8.030 -0.220 RESID 11 (K): N 121.600 121.600 118.300 3.300 RESID 11 (K): HA 4.361 4.361 4.771 -0.410 RESID 11 (K): C 175.940 175.940 175.057 0.883 RESID 11 (K): CA 56.280 56.280 54.419 1.861 RESID 11 (K): CB 33.200 33.200 35.266 -2.066 RESID 11 (K): H 7.280 7.280 7.643 -0.363 RESID 12 (T): N 120.440 120.440 117.748 2.692 RESID 12 (T): HA 5.046 5.046 5.304 -0.258 RESID 12 (T): C 174.320 174.320 174.377 -0.057 RESID 12 (T): CA 62.390 62.390 61.844 0.546 RESID 12 (T): CB 69.910 69.910 70.091 -0.181 RESID 12 (T): H 8.650 8.650 8.395 0.255 RESID 13 (I): N 127.110 127.110 127.288 -0.178 RESID 13 (I): HA 4.544 4.544 4.373 0.171 RESID 13 (I): C 175.220 175.220 175.249 -0.029 RESID 13 (I): CA 59.980 59.980 60.759 -0.779 RESID 13 (I): CB 40.950 40.950 39.674 1.276 RESID 13 (I): H 9.450 9.450 9.267 0.183 RESID 14 (T): N 121.520 121.520 122.189 -0.669 RESID 14 (T): HA 4.964 4.964 5.046 -0.082 RESID 14 (T): C 173.790 173.790 173.399 0.391 RESID 14 (T): CA 61.940 61.940 61.825 0.115 RESID 14 (T): CB 69.650 69.650 70.052 -0.402 RESID 14 (T): H 8.710 8.710 8.508 0.202 RESID 15 (L): N 124.800 124.800 128.130 -3.330 RESID 15 (L): HA 4.780 4.780 4.749 0.031 RESID 15 (L): C 174.670 174.670 174.282 0.388 RESID 15 (L): CA 52.830 52.830 53.479 -0.649 RESID 15 (L): CB 47.070 47.070 46.593 0.477 RESID 15 (L): H 8.710 8.710 9.076 -0.366 RESID 16 (E): N 122.160 122.160 125.657 -3.497 RESID 16 (E): HA 4.917 4.917 5.420 -0.503 RESID 16 (E): C 175.860 175.860 175.424 0.436 RESID 16 (E): CA 54.820 54.820 54.879 -0.059 RESID 16 (E): CB 29.450 29.450 31.597 -2.147 RESID 16 (E): H 8.140 8.140 8.543 -0.403 RESID 17 (V): N 117.210 117.210 122.091 -4.881 RESID 17 (V): HA 4.714 4.714 4.701 0.013 RESID 17 (V): C 174.160 174.160 174.519 -0.359 RESID 17 (V): CA 58.430 58.430 59.642 -1.212 RESID 17 (V): CB 36.400 36.400 35.697 0.703 RESID 17 (V): H 8.900 8.900 8.432 0.468 RESID 18 (E): N 118.990 118.990 120.425 -1.435 RESID 18 (E): HA 5.079 5.079 4.873 0.206 RESID 18 (E): C 176.160 176.160 175.614 0.546 RESID 18 (E): CA 52.720 52.720 52.843 -0.123 RESID 18 (E): CB 30.310 30.310 31.122 -0.812 RESID 18 (E): H 8.640 8.640 8.474 0.166 RESID 19 (P): HA 4.141 4.141 4.300 -0.159 RESID 19 (P): C 175.310 175.310 177.385 -2.075 RESID 19 (P): CA 65.470 65.470 65.457 0.013 RESID 19 (P): CB 31.950 31.950 32.078 -0.128 RESID 20 (S): N 103.400 103.400 109.322 -5.922 RESID 20 (S): HA 4.370 4.370 4.461 -0.091 RESID 20 (S): C 174.660 174.660 174.672 -0.012 RESID 20 (S): CA 57.400 57.400 58.939 -1.539 RESID 20 (S): CB 63.370 63.370 62.994 0.376 RESID 20 (S): H 7.040 7.040 8.020 -0.980 RESID 21 (D): N 123.480 123.480 123.763 -0.283 RESID 21 (D): HA 4.695 4.695 4.715 -0.020 RESID 21 (D): C 176.360 176.360 175.602 0.758 RESID 21 (D): CA 55.700 55.700 55.371 0.329 RESID 21 (D): CB 40.800 40.800 41.518 -0.718 RESID 21 (D): H 8.030 8.030 7.886 0.144 RESID 22 (T): N 108.800 108.800 110.298 -1.498 RESID 22 (T): HA 4.920 4.920 4.575 0.345 RESID 22 (T): C 176.750 176.750 176.066 0.684 RESID 22 (T): CA 59.690 59.690 60.828 -1.138 RESID 22 (T): CB 71.200 71.200 70.798 0.402 RESID 22 (T): H 7.900 7.900 8.165 -0.265 RESID 23 (I): N 121.190 121.190 121.825 -0.635 RESID 23 (I): HA 3.657 3.657 3.781 -0.124 RESID 23 (I): C 179.040 179.040 177.545 1.495 RESID 23 (I): CA 62.260 62.260 62.919 -0.659 RESID 23 (I): CB 34.350 34.350 36.570 -2.220 RESID 23 (I): H 8.560 8.560 8.546 0.014 RESID 24 (E): N 120.830 120.830 120.948 -0.118 RESID 24 (E): HA 3.917 3.917 3.836 0.081 RESID 24 (E): C 178.640 178.640 178.627 0.013 RESID 24 (E): CA 60.220 60.220 60.031 0.189 RESID 24 (E): CB 28.280 28.280 29.310 -1.030 RESID 24 (E): H 9.760 9.760 7.845 1.915 RESID 25 (N): N 120.570 120.570 117.344 3.226 RESID 25 (N): HA 4.525 4.525 4.550 -0.025 RESID 25 (N): C 178.380 178.380 177.765 0.615 RESID 25 (N): CA 56.060 56.060 55.930 0.130 RESID 25 (N): CB 38.450 38.450 38.576 -0.126 RESID 25 (N): H 7.920 7.920 7.528 0.392 RESID 26 (V): N 121.710 121.710 119.488 2.222 RESID 26 (V): HA 3.397 3.397 3.684 -0.287 RESID 26 (V): C 177.950 177.950 178.018 -0.068 RESID 26 (V): CA 67.660 67.660 65.958 1.702 RESID 26 (V): CB 30.840 30.840 30.804 0.036 RESID 26 (V): H 8.070 8.070 7.711 0.359 RESID 27 (K): N 118.860 118.860 119.988 -1.128 RESID 27 (K): HA 4.580 4.580 4.242 0.338 RESID 27 (K): C 180.550 180.550 179.043 1.507 RESID 27 (K): CA 59.250 59.250 59.357 -0.107 RESID 27 (K): CB 33.730 33.730 32.211 1.519 RESID 27 (K): H 8.560 8.560 7.942 0.618 RESID 28 (A): N 123.440 123.440 122.906 0.534 RESID 28 (A): HA 4.160 4.160 3.979 0.181 RESID 28 (A): C 180.300 180.300 179.159 1.141 RESID 28 (A): CA 55.370 55.370 55.184 0.186 RESID 28 (A): CB 17.710 17.710 18.317 -0.607 RESID 28 (A): H 8.060 8.060 8.364 -0.304 RESID 29 (K): N 119.940 119.940 118.923 1.017 RESID 29 (K): HA 4.207 4.207 3.993 0.214 RESID 29 (K): C 180.320 180.320 179.268 1.052 RESID 29 (K): CA 59.650 59.650 59.505 0.145 RESID 29 (K): CB 33.290 33.290 32.363 0.927 RESID 29 (K): H 7.850 7.850 8.161 -0.311 RESID 30 (I): N 121.080 121.080 119.702 1.378 RESID 30 (I): HA 3.507 3.507 3.702 -0.195 RESID 30 (I): C 178.310 178.310 177.569 0.741 RESID 30 (I): CA 66.150 66.150 64.217 1.933 RESID 30 (I): CB 36.800 36.800 37.742 -0.942 RESID 30 (I): H 8.280 8.280 7.548 0.732 RESID 31 (Q): N 123.490 123.490 120.708 2.782 RESID 31 (Q): HA 3.829 3.829 3.878 -0.049 RESID 31 (Q): C 178.890 178.890 178.174 0.716 RESID 31 (Q): CA 60.000 60.000 59.510 0.490 RESID 31 (Q): CB 27.720 27.720 28.376 -0.656 RESID 31 (Q): H 8.580 8.580 7.925 0.655 RESID 32 (D): N 119.360 119.360 119.082 0.278 RESID 32 (D): HA 4.354 4.354 4.389 -0.035 RESID 32 (D): C 177.250 177.250 177.857 -0.607 RESID 32 (D): CA 57.190 57.190 56.864 0.326 RESID 32 (D): CB 40.580 40.580 40.849 -0.269 RESID 32 (D): H 8.010 8.010 7.815 0.195 RESID 33 (K): N 115.130 115.130 117.054 -1.924 RESID 33 (K): HA 4.337 4.337 4.362 -0.025 RESID 33 (K): C 177.870 177.870 177.991 -0.121 RESID 33 (K): CA 58.050 58.050 57.739 0.311 RESID 33 (K): CB 34.170 34.170 33.873 0.297 RESID 33 (K): H 7.430 7.430 7.769 -0.339 RESID 34 (E): N 113.870 113.870 116.505 -2.635 RESID 34 (E): HA 4.625 4.625 4.432 0.193 RESID 34 (E): C 177.840 177.840 177.223 0.617 RESID 34 (E): CA 55.170 55.170 56.436 -1.266 RESID 34 (E): CB 32.660 32.660 31.268 1.392 RESID 34 (E): H 8.740 8.740 7.954 0.786 RESID 35 (G): N 108.650 108.650 109.352 -0.702 RESID 35 (G): C 173.960 173.960 174.338 -0.378 RESID 35 (G): CA 46.080 46.080 45.891 0.189 RESID 35 (G): H 8.530 8.530 8.188 0.342 RESID 36 (I): N 119.880 119.880 121.547 -1.667 RESID 36 (I): HA 4.445 4.445 4.283 0.162 RESID 36 (I): C 173.590 173.590 173.787 -0.197 RESID 36 (I): CA 57.750 57.750 58.155 -0.405 RESID 36 (I): CB 40.580 40.580 38.081 2.499 RESID 36 (I): H 6.150 6.150 7.718 -1.568 RESID 37 (P): HA 4.634 4.634 4.850 -0.216 RESID 37 (P): C 176.940 176.940 176.752 0.188 RESID 37 (P): CA 61.660 61.660 61.431 0.230 RESID 37 (P): CB 31.850 31.850 31.627 0.223 RESID 38 (P): HA 4.117 4.117 4.224 -0.107 RESID 38 (P): C 178.320 178.320 177.958 0.362 RESID 38 (P): CA 66.260 66.260 65.394 0.866 RESID 38 (P): CB 32.890 32.890 31.715 1.175 RESID 39 (D): N 113.380 113.380 117.471 -4.091 RESID 39 (D): HA 4.430 4.430 4.407 0.023 RESID 39 (D): C 177.090 177.090 177.274 -0.184 RESID 39 (D): CA 55.640 55.640 57.291 -1.651 RESID 39 (D): CB 39.540 39.540 39.629 -0.089 RESID 39 (D): H 8.550 8.550 8.751 -0.201 RESID 40 (Q): N 116.780 116.780 116.086 0.694 RESID 40 (Q): HA 4.464 4.464 4.642 -0.178 RESID 40 (Q): C 175.380 175.380 175.934 -0.554 RESID 40 (Q): CA 55.640 55.640 55.888 -0.248 RESID 40 (Q): CB 30.140 30.140 30.479 -0.339 RESID 40 (Q): H 7.820 7.820 7.921 -0.101 RESID 41 (Q): N 117.720 117.720 119.060 -1.340 RESID 41 (Q): HA 4.244 4.244 4.617 -0.373 RESID 41 (Q): C 176.300 176.300 175.547 0.753 RESID 41 (Q): CA 56.470 56.470 55.793 0.677 RESID 41 (Q): CB 31.650 31.650 29.858 1.792 RESID 41 (Q): H 7.480 7.480 7.190 0.290 RESID 42 (R): N 122.680 122.680 125.815 -3.135 RESID 42 (R): HA 4.500 4.500 4.595 -0.095 RESID 42 (R): C 174.050 174.050 174.246 -0.196 RESID 42 (R): CA 55.050 55.050 54.828 0.222 RESID 42 (R): CB 31.750 31.750 32.674 -0.924 RESID 42 (R): H 8.530 8.530 9.079 -0.549 RESID 43 (L): N 124.040 124.040 127.945 -3.905 RESID 43 (L): C 175.290 175.290 175.649 -0.359 RESID 43 (L): CA 52.980 52.980 54.143 -1.163 RESID 43 (L): CB 45.790 45.790 43.196 2.594 RESID 43 (L): H 8.820 8.820 8.853 -0.033 RESID 44 (I): N 121.920 121.920 121.862 0.058 RESID 44 (I): HA 4.992 4.992 4.764 0.228 RESID 44 (I): C 176.060 176.060 175.470 0.590 RESID 44 (I): CA 58.980 58.980 60.641 -1.661 RESID 44 (I): CB 41.420 41.420 40.700 0.720 RESID 44 (I): H 9.030 9.030 8.977 0.053 RESID 45 (F): N 125.390 125.390 128.821 -3.431 RESID 45 (F): HA 5.045 5.045 4.396 0.649 RESID 45 (F): C 174.470 174.470 176.238 -1.768 RESID 45 (F): CA 57.020 57.020 59.923 -2.903 RESID 45 (F): CB 43.760 43.760 39.966 3.794 RESID 45 (F): H 8.830 8.830 8.666 0.164 RESID 46 (A): N 132.200 132.200 118.089 14.111 RESID 46 (A): HA 3.690 3.690 4.531 -0.841 RESID 46 (A): C 177.290 177.290 178.035 -0.745 RESID 46 (A): CA 52.540 52.540 52.599 -0.059 RESID 46 (A): CB 16.570 16.570 19.520 -2.950 RESID 46 (A): H 8.810 8.810 8.343 0.467 RESID 47 (G): N 102.340 102.340 106.654 -4.314 RESID 47 (G): C 173.810 173.810 173.523 0.287 RESID 47 (G): CA 45.350 45.350 45.307 0.042 RESID 47 (G): H 8.130 8.130 7.934 0.196 RESID 48 (K): N 121.570 121.570 120.962 0.608 RESID 48 (K): HA 4.622 4.622 4.662 -0.040 RESID 48 (K): C 174.700 174.700 175.035 -0.335 RESID 48 (K): CA 54.550 54.550 55.426 -0.876 RESID 48 (K): CB 34.530 34.530 34.552 -0.022 RESID 48 (K): H 7.980 7.980 7.665 0.315 RESID 49 (Q): N 122.410 122.410 123.580 -1.170 RESID 49 (Q): HA 4.560 4.560 4.663 -0.103 RESID 49 (Q): C 175.670 175.670 175.326 0.344 RESID 49 (Q): CA 55.740 55.740 55.596 0.145 RESID 49 (Q): CB 29.000 29.000 28.849 0.152 RESID 49 (Q): H 8.600 8.600 8.540 0.060 RESID 50 (L): N 125.520 125.520 127.163 -1.643 RESID 50 (L): HA 4.090 4.090 4.381 -0.291 RESID 50 (L): C 176.660 176.660 176.457 0.203 RESID 50 (L): CA 54.240 54.240 55.284 -1.044 RESID 50 (L): CB 41.570 41.570 42.104 -0.534 RESID 50 (L): H 8.530 8.530 8.868 -0.338 RESID 51 (E): N 122.940 122.940 122.645 0.295 RESID 51 (E): HA 4.488 4.488 4.703 -0.215 RESID 51 (E): C 175.870 175.870 177.151 -1.281 RESID 51 (E): CA 55.960 55.960 54.568 1.392 RESID 51 (E): CB 31.570 31.570 32.791 -1.221 RESID 51 (E): H 8.400 8.400 9.161 -0.761 RESID 52 (D): N 120.030 120.030 122.137 -2.107 RESID 52 (D): HA 4.359 4.359 4.520 -0.161 RESID 52 (D): C 177.330 177.330 177.300 0.030 RESID 52 (D): CA 56.960 56.960 57.073 -0.113 RESID 52 (D): CB 40.850 40.850 41.300 -0.450 RESID 52 (D): H 8.160 8.160 8.832 -0.672 RESID 53 (G): N 106.660 106.660 105.616 1.044 RESID 53 (G): C 174.870 174.870 174.139 0.731 RESID 53 (G): CA 45.170 45.170 44.569 0.601 RESID 53 (G): H 9.390 9.390 8.395 0.995 RESID 54 (R): N 119.050 119.050 121.612 -2.562 RESID 54 (R): HA 4.695 4.695 4.627 0.068 RESID 54 (R): C 175.350 175.350 175.982 -0.632 RESID 54 (R): CA 54.390 54.390 54.938 -0.548 RESID 54 (R): CB 32.650 32.650 31.796 0.854 RESID 54 (R): H 7.460 7.460 7.437 0.023 RESID 55 (T): N 108.400 108.400 113.901 -5.501 RESID 55 (T): HA 5.240 5.240 4.660 0.580 RESID 55 (T): C 176.560 176.560 175.930 0.630 RESID 55 (T): CA 59.690 59.690 62.020 -2.330 RESID 55 (T): CB 72.260 72.260 70.002 2.258 RESID 55 (T): H 8.730 8.730 8.972 -0.242 RESID 56 (L): N 117.920 117.920 122.585 -4.665 RESID 56 (L): HA 4.060 4.060 4.148 -0.088 RESID 56 (L): C 180.810 180.810 179.012 1.798 RESID 56 (L): CA 58.710 58.710 59.280 -0.570 RESID 56 (L): CB 40.370 40.370 41.557 -1.187 RESID 56 (L): H 8.140 8.140 8.371 -0.231 RESID 57 (S): N 113.330 113.330 115.563 -2.233 RESID 57 (S): HA 4.370 4.370 4.148 0.222 RESID 57 (S): C 178.310 178.310 176.888 1.422 RESID 57 (S): CA 61.080 61.080 62.104 -1.024 RESID 57 (S): CB 62.530 62.530 62.640 -0.110 RESID 57 (S): H 8.470 8.470 8.630 -0.160 RESID 58 (D): N 124.190 124.190 121.827 2.363 RESID 58 (D): HA 4.296 4.296 4.411 -0.115 RESID 58 (D): C 177.400 177.400 177.770 -0.370 RESID 58 (D): CA 57.180 57.180 57.034 0.146 RESID 58 (D): CB 40.100 40.100 40.379 -0.279 RESID 58 (D): H 7.930 7.930 7.925 0.005 RESID 59 (Y): N 115.510 115.510 116.929 -1.419 RESID 59 (Y): HA 4.670 4.670 4.522 0.148 RESID 59 (Y): C 174.700 174.700 174.816 -0.116 RESID 59 (Y): CA 58.250 58.250 57.715 0.535 RESID 59 (Y): CB 40.070 40.070 38.471 1.599 RESID 59 (Y): H 7.250 7.250 7.561 -0.311 RESID 60 (N): N 115.900 115.900 115.765 0.135 RESID 60 (N): HA 4.355 4.355 4.459 -0.104 RESID 60 (N): C 174.340 174.340 174.732 -0.392 RESID 60 (N): CA 54.120 54.120 54.452 -0.332 RESID 60 (N): CB 37.410 37.410 36.576 0.834 RESID 60 (N): H 8.150 8.150 8.053 0.097 RESID 61 (I): N 118.600 118.600 119.300 -0.700 RESID 61 (I): HA 3.393 3.393 4.042 -0.649 RESID 61 (I): C 174.610 174.610 175.400 -0.790 RESID 61 (I): CA 62.420 62.420 62.114 0.305 RESID 61 (I): CB 36.740 36.740 37.960 -1.220 RESID 61 (I): H 7.250 7.250 7.795 -0.545 RESID 62 (Q): N 124.740 124.740 125.502 -0.762 RESID 62 (Q): HA 4.506 4.506 4.821 -0.315 RESID 62 (Q): C 175.970 175.970 175.075 0.895 RESID 62 (Q): CA 53.660 53.660 53.334 0.326 RESID 62 (Q): CB 31.650 31.650 31.492 0.158 RESID 62 (Q): H 7.610 7.610 8.023 -0.413 RESID 63 (K): N 120.300 120.300 121.608 -1.308 RESID 63 (K): HA 4.001 4.001 3.827 0.174 RESID 63 (K): C 175.810 175.810 176.932 -1.122 RESID 63 (K): CA 57.790 57.790 58.445 -0.655 RESID 63 (K): CB 32.650 32.650 32.355 0.295 RESID 63 (K): H 8.490 8.490 8.491 -0.001 RESID 64 (E): N 113.950 113.950 118.941 -4.991 RESID 64 (E): HA 3.465 3.465 3.560 -0.095 RESID 64 (E): C 175.250 175.250 175.558 -0.308 RESID 64 (E): CA 57.890 57.890 58.169 -0.279 RESID 64 (E): CB 25.900 25.900 28.354 -2.454 RESID 64 (E): H 9.280 9.280 8.823 0.457 RESID 65 (S): N 114.730 114.730 115.972 -1.242 RESID 65 (S): HA 4.640 4.640 4.363 0.277 RESID 65 (S): C 172.160 172.160 173.670 -1.510 RESID 65 (S): CA 60.890 60.890 60.837 0.053 RESID 65 (S): CB 64.910 64.910 63.791 1.119 RESID 65 (S): H 7.670 7.670 7.509 0.161 RESID 66 (T): N 117.110 117.110 119.415 -2.305 RESID 66 (T): HA 5.270 5.270 5.241 0.029 RESID 66 (T): C 173.950 173.950 174.300 -0.350 RESID 66 (T): CA 62.340 62.340 61.792 0.548 RESID 66 (T): CB 70.080 70.080 70.193 -0.113 RESID 66 (T): H 8.730 8.730 8.387 0.343 RESID 67 (L): N 127.110 127.110 126.121 0.989 RESID 67 (L): HA 5.060 5.060 4.707 0.353 RESID 67 (L): C 175.770 175.770 175.273 0.497 RESID 67 (L): CA 53.900 53.900 53.540 0.360 RESID 67 (L): CB 44.260 44.260 44.808 -0.548 RESID 67 (L): H 9.410 9.410 8.912 0.498 RESID 68 (H): N 118.380 118.380 120.319 -1.939 RESID 68 (H): HA 5.240 5.240 5.509 -0.269 RESID 68 (H): C 173.150 173.150 173.350 -0.200 RESID 68 (H): CA 55.000 55.000 54.676 0.324 RESID 68 (H): CB 30.530 30.530 33.166 -2.636 RESID 68 (H): H 9.230 9.230 9.149 0.081 RESID 69 (L): N 124.460 124.460 128.946 -4.486 RESID 69 (L): HA 5.190 5.190 5.132 0.058 RESID 69 (L): C 175.270 175.270 173.815 1.455 RESID 69 (L): CA 53.890 53.890 53.064 0.826 RESID 69 (L): CB 44.380 44.380 45.714 -1.334 RESID 69 (L): H 8.340 8.340 8.632 -0.292 RESID 70 (V): N 126.940 126.940 121.859 5.081 RESID 70 (V): HA 4.350 4.350 4.564 -0.214 RESID 70 (V): C 174.000 174.000 173.237 0.763 RESID 70 (V): CA 60.800 60.800 59.722 1.078 RESID 70 (V): CB 34.910 34.910 36.096 -1.186 RESID 70 (V): H 9.200 9.200 8.901 0.299 RESID 71 (L): N 123.130 123.130 124.436 -1.306 RESID 71 (L): HA 5.060 5.060 5.127 -0.067 RESID 71 (L): C 177.830 177.830 176.356 1.474 RESID 71 (L): CA 53.940 53.940 54.273 -0.333 RESID 71 (L): CB 42.850 42.850 42.056 0.794 RESID 71 (L): H 8.120 8.120 8.414 -0.294 RESID 72 (R): N 123.490 123.490 129.070 -5.580 RESID 72 (R): HA 4.301 4.301 4.669 -0.368 RESID 72 (R): C 175.350 175.350 174.340 1.010 RESID 72 (R): CA 55.610 55.610 54.489 1.121 RESID 72 (R): CB 31.350 31.350 30.530 0.820 RESID 72 (R): H 8.580 8.580 9.074 -0.494 N HA C CA CB H RESID 3 (I): -3.397 -0.161 -0.812 0.689 0.318 -0.570 RESID 4 (F): -0.800 0.074 -0.010 -0.287 -0.453 0.677 RESID 5 (V): -0.963 0.121 0.015 -0.633 -0.620 0.058 RESID 6 (K): -0.051 -0.045 0.369 -0.523 0.004 -0.414 RESID 7 (T): -0.132 0.248 -0.215 -0.126 0.165 -0.281 RESID 8 (L): 2.658 0.065 1.681 -0.297 0.662 0.565 RESID 9 (T): -2.193 0.088 -0.020 -0.151 0.815 0.137 RESID 10 (G): -3.010 ----- 0.916 0.040 ----- -0.220 RESID 11 (K): 3.300 -0.410 0.883 1.861 -2.066 -0.363 RESID 12 (T): 2.692 -0.258 -0.057 0.546 -0.181 0.255 RESID 13 (I): -0.178 0.171 -0.029 -0.779 1.276 0.183 RESID 14 (T): -0.669 -0.082 0.391 0.115 -0.402 0.202 RESID 15 (L): -3.330 0.031 0.388 -0.649 0.477 -0.366 RESID 16 (E): -3.497 -0.503 0.436 -0.059 -2.147 -0.403 RESID 17 (V): -4.881 0.013 -0.359 -1.212 0.703 0.468 RESID 18 (E): -1.435 0.206 0.546 -0.123 -0.812 0.166 RESID 19 (P): ----- -0.159 -2.075 0.013 -0.128 ----- RESID 20 (S): -5.922 -0.091 -0.012 -1.539 0.376 -0.980 RESID 21 (D): -0.283 -0.020 0.758 0.329 -0.718 0.144 RESID 22 (T): -1.498 0.345 0.684 -1.138 0.402 -0.265 RESID 23 (I): -0.635 -0.124 1.495 -0.659 -2.220 0.014 RESID 24 (E): -0.118 0.081 0.013 0.189 -1.030 1.915 RESID 25 (N): 3.226 -0.025 0.615 0.130 -0.126 0.392 RESID 26 (V): 2.222 -0.287 -0.068 1.702 0.036 0.359 RESID 27 (K): -1.128 0.338 1.507 -0.107 1.519 0.618 RESID 28 (A): 0.534 0.181 1.141 0.186 -0.607 -0.304 RESID 29 (K): 1.017 0.214 1.052 0.145 0.927 -0.311 RESID 30 (I): 1.378 -0.195 0.741 1.933 -0.942 0.732 RESID 31 (Q): 2.782 -0.049 0.716 0.490 -0.656 0.655 RESID 32 (D): 0.278 -0.035 -0.607 0.326 -0.269 0.195 RESID 33 (K): -1.924 -0.025 -0.121 0.311 0.297 -0.339 RESID 34 (E): -2.635 0.193 0.617 -1.266 1.392 0.786 RESID 35 (G): -0.702 ----- -0.378 0.189 ----- 0.342 RESID 36 (I): -1.667 0.162 -0.197 -0.405 2.499 -1.568 RESID 37 (P): ----- -0.216 0.188 0.230 0.223 ----- RESID 38 (P): ----- -0.107 0.362 0.866 1.175 ----- RESID 39 (D): -4.091 0.023 -0.184 -1.651 -0.089 -0.201 RESID 40 (Q): 0.694 -0.178 -0.554 -0.248 -0.339 -0.101 RESID 41 (Q): -1.340 -0.373 0.753 0.677 1.792 0.290 RESID 42 (R): -3.135 -0.095 -0.196 0.222 -0.924 -0.549 RESID 43 (L): -3.905 ----- -0.359 -1.163 2.594 -0.033 RESID 44 (I): 0.058 0.228 0.590 -1.661 0.720 0.053 RESID 45 (F): -3.431 0.649 -1.768 -2.903 3.794 0.164 RESID 46 (A): 14.111 -0.841 -0.745 -0.059 -2.950 0.467 RESID 47 (G): -4.314 ----- 0.287 0.042 ----- 0.196 RESID 48 (K): 0.608 -0.040 -0.335 -0.876 -0.022 0.315 RESID 49 (Q): -1.170 -0.103 0.344 0.145 0.152 0.060 RESID 50 (L): -1.643 -0.291 0.203 -1.044 -0.534 -0.338 RESID 51 (E): 0.295 -0.215 -1.281 1.392 -1.221 -0.761 RESID 52 (D): -2.107 -0.161 0.030 -0.113 -0.450 -0.672 RESID 53 (G): 1.044 ----- 0.731 0.601 ----- 0.995 RESID 54 (R): -2.562 0.068 -0.632 -0.548 0.854 0.023 RESID 55 (T): -5.501 0.580 0.630 -2.330 2.258 -0.242 RESID 56 (L): -4.665 -0.088 1.798 -0.570 -1.187 -0.231 RESID 57 (S): -2.233 0.222 1.422 -1.024 -0.110 -0.160 RESID 58 (D): 2.363 -0.115 -0.370 0.146 -0.279 0.005 RESID 59 (Y): -1.419 0.148 -0.116 0.535 1.599 -0.311 RESID 60 (N): 0.135 -0.104 -0.392 -0.332 0.834 0.097 RESID 61 (I): -0.700 -0.649 -0.790 0.305 -1.220 -0.545 RESID 62 (Q): -0.762 -0.315 0.895 0.326 0.158 -0.413 RESID 63 (K): -1.308 0.174 -1.122 -0.655 0.295 -0.001 RESID 64 (E): -4.991 -0.095 -0.308 -0.279 -2.454 0.457 RESID 65 (S): -1.242 0.277 -1.510 0.053 1.119 0.161 RESID 66 (T): -2.305 0.029 -0.350 0.548 -0.113 0.343 RESID 67 (L): 0.989 0.353 0.497 0.360 -0.548 0.498 RESID 68 (H): -1.939 -0.269 -0.200 0.324 -2.636 0.081 RESID 69 (L): -4.486 0.058 1.455 0.826 -1.334 -0.292 RESID 70 (V): 5.081 -0.214 0.763 1.078 -1.186 0.299 RESID 71 (L): -1.306 -0.067 1.474 -0.333 0.794 -0.294 RESID 72 (R): -5.580 -0.368 1.010 1.121 0.820 -0.494 DATA CS_STAT_INFO N RMS: 3.109 ppm Count: 68 Average Difference: 0.881 +/- 3.004 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 74 Average Difference: 0.008 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.828 ppm Count: 71 Average Difference: -0.193 +/- 0.810 ppm DATA CS_STAT_INFO CA RMS: 0.874 ppm Count: 71 Average Difference: 0.084 +/- 0.876 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 67 Average Difference: 0.000 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 68 Average Difference: -0.028 +/- 0.506 ppm ############################################################################ For conformer 169: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.153 4.067 RESID 2 (Q): HA 5.249 5.249 5.076 0.173 RESID 2 (Q): C 175.920 175.920 175.640 0.280 RESID 2 (Q): CA 55.080 55.080 54.838 0.242 RESID 2 (Q): CB 30.760 30.760 30.212 0.548 RESID 2 (Q): H 8.900 8.900 8.230 0.670 RESID 3 (I): N 115.340 115.340 116.940 -1.600 RESID 3 (I): HA 4.213 4.213 4.517 -0.304 RESID 3 (I): C 172.450 172.450 173.741 -1.291 RESID 3 (I): CA 59.570 59.570 58.818 0.752 RESID 3 (I): CB 42.210 42.210 41.808 0.402 RESID 3 (I): H 8.320 8.320 8.860 -0.540 RESID 4 (F): N 118.110 118.110 119.427 -1.317 RESID 4 (F): HA 5.630 5.630 5.590 0.040 RESID 4 (F): C 175.320 175.320 175.070 0.250 RESID 4 (F): CA 55.210 55.210 55.033 0.177 RESID 4 (F): CB 41.480 41.480 41.587 -0.107 RESID 4 (F): H 8.610 8.610 8.771 -0.161 RESID 5 (V): N 121.000 121.000 123.636 -2.636 RESID 5 (V): HA 4.725 4.725 5.208 -0.483 RESID 5 (V): C 174.870 174.870 174.804 0.066 RESID 5 (V): CA 60.620 60.620 61.053 -0.434 RESID 5 (V): CB 34.230 34.230 34.504 -0.274 RESID 5 (V): H 9.300 9.300 9.507 -0.207 RESID 6 (K): N 127.520 127.520 127.349 0.171 RESID 6 (K): HA 5.367 5.367 5.302 0.065 RESID 6 (K): C 177.140 177.140 175.994 1.146 RESID 6 (K): CA 54.520 54.520 54.310 0.210 RESID 6 (K): CB 35.050 35.050 35.539 -0.490 RESID 6 (K): H 8.820 8.820 9.519 -0.699 RESID 7 (T): N 115.400 115.400 114.617 0.783 RESID 7 (T): HA 4.970 4.970 4.910 0.060 RESID 7 (T): C 176.910 176.910 175.889 1.021 RESID 7 (T): CA 60.470 60.470 59.943 0.527 RESID 7 (T): CB 70.630 70.630 71.921 -1.291 RESID 7 (T): H 8.730 8.730 8.988 -0.258 RESID 8 (L): N 121.330 121.330 122.381 -1.051 RESID 8 (L): HA 4.310 4.310 4.535 -0.225 RESID 8 (L): C 178.800 178.800 177.184 1.616 RESID 8 (L): CA 57.580 57.580 55.805 1.775 RESID 8 (L): CB 41.970 41.970 42.026 -0.056 RESID 8 (L): H 9.100 9.100 8.721 0.379 RESID 9 (T): N 105.590 105.590 110.701 -5.111 RESID 9 (T): HA 4.428 4.428 4.391 0.037 RESID 9 (T): C 175.520 175.520 175.315 0.205 RESID 9 (T): CA 61.400 61.400 61.393 0.007 RESID 9 (T): CB 69.140 69.140 68.944 0.196 RESID 9 (T): H 7.630 7.630 7.741 -0.111 RESID 10 (G): N 108.890 108.890 111.798 -2.908 RESID 10 (G): C 174.070 174.070 173.543 0.527 RESID 10 (G): CA 45.460 45.460 45.383 0.077 RESID 10 (G): H 7.810 7.810 7.892 -0.082 RESID 11 (K): N 121.600 121.600 118.343 3.257 RESID 11 (K): HA 4.361 4.361 4.874 -0.513 RESID 11 (K): C 175.940 175.940 174.575 1.365 RESID 11 (K): CA 56.280 56.280 54.326 1.954 RESID 11 (K): CB 33.200 33.200 35.279 -2.079 RESID 11 (K): H 7.280 7.280 7.788 -0.508 RESID 12 (T): N 120.440 120.440 116.184 4.256 RESID 12 (T): HA 5.046 5.046 5.433 -0.387 RESID 12 (T): C 174.320 174.320 174.092 0.228 RESID 12 (T): CA 62.390 62.390 61.449 0.941 RESID 12 (T): CB 69.910 69.910 71.171 -1.261 RESID 12 (T): H 8.650 8.650 8.256 0.394 RESID 13 (I): N 127.110 127.110 120.306 6.804 RESID 13 (I): HA 4.544 4.544 4.687 -0.143 RESID 13 (I): C 175.220 175.220 174.713 0.507 RESID 13 (I): CA 59.980 59.980 59.614 0.366 RESID 13 (I): CB 40.950 40.950 41.450 -0.500 RESID 13 (I): H 9.450 9.450 9.285 0.165 RESID 14 (T): N 121.520 121.520 120.755 0.765 RESID 14 (T): HA 4.964 4.964 5.213 -0.249 RESID 14 (T): C 173.790 173.790 173.814 -0.024 RESID 14 (T): CA 61.940 61.940 62.045 -0.105 RESID 14 (T): CB 69.650 69.650 69.903 -0.254 RESID 14 (T): H 8.710 8.710 8.453 0.257 RESID 15 (L): N 124.800 124.800 125.004 -0.204 RESID 15 (L): HA 4.780 4.780 4.798 -0.018 RESID 15 (L): C 174.670 174.670 175.461 -0.791 RESID 15 (L): CA 52.830 52.830 53.233 -0.403 RESID 15 (L): CB 47.070 47.070 46.398 0.672 RESID 15 (L): H 8.710 8.710 8.773 -0.063 RESID 16 (E): N 122.160 122.160 122.273 -0.113 RESID 16 (E): HA 4.917 4.917 5.276 -0.359 RESID 16 (E): C 175.860 175.860 175.756 0.104 RESID 16 (E): CA 54.820 54.820 54.290 0.530 RESID 16 (E): CB 29.450 29.450 29.681 -0.231 RESID 16 (E): H 8.140 8.140 8.592 -0.452 RESID 17 (V): N 117.210 117.210 117.987 -0.777 RESID 17 (V): HA 4.714 4.714 5.108 -0.394 RESID 17 (V): C 174.160 174.160 175.271 -1.111 RESID 17 (V): CA 58.430 58.430 58.832 -0.402 RESID 17 (V): CB 36.400 36.400 35.940 0.460 RESID 17 (V): H 8.900 8.900 8.534 0.366 RESID 18 (E): N 118.990 118.990 119.546 -0.556 RESID 18 (E): HA 5.079 5.079 4.924 0.155 RESID 18 (E): C 176.160 176.160 175.364 0.796 RESID 18 (E): CA 52.720 52.720 52.036 0.684 RESID 18 (E): CB 30.310 30.310 31.718 -1.408 RESID 18 (E): H 8.640 8.640 8.387 0.253 RESID 19 (P): HA 4.141 4.141 4.287 -0.146 RESID 19 (P): C 175.310 175.310 178.000 -2.690 RESID 19 (P): CA 65.470 65.470 65.520 -0.050 RESID 19 (P): CB 31.950 31.950 31.854 0.096 RESID 20 (S): N 103.400 103.400 110.694 -7.294 RESID 20 (S): HA 4.370 4.370 4.243 0.127 RESID 20 (S): C 174.660 174.660 175.066 -0.406 RESID 20 (S): CA 57.400 57.400 59.890 -2.490 RESID 20 (S): CB 63.370 63.370 62.790 0.580 RESID 20 (S): H 7.040 7.040 8.076 -1.036 RESID 21 (D): N 123.480 123.480 123.772 -0.292 RESID 21 (D): HA 4.695 4.695 4.815 -0.120 RESID 21 (D): C 176.360 176.360 176.001 0.359 RESID 21 (D): CA 55.700 55.700 54.486 1.214 RESID 21 (D): CB 40.800 40.800 41.762 -0.962 RESID 21 (D): H 8.030 8.030 8.354 -0.324 RESID 22 (T): N 108.800 108.800 111.666 -2.866 RESID 22 (T): HA 4.920 4.920 4.826 0.094 RESID 22 (T): C 176.750 176.750 176.300 0.450 RESID 22 (T): CA 59.690 59.690 61.431 -1.741 RESID 22 (T): CB 71.200 71.200 71.198 0.002 RESID 22 (T): H 7.900 7.900 8.162 -0.262 RESID 23 (I): N 121.190 121.190 122.246 -1.056 RESID 23 (I): HA 3.657 3.657 3.731 -0.074 RESID 23 (I): C 179.040 179.040 177.835 1.205 RESID 23 (I): CA 62.260 62.260 63.173 -0.913 RESID 23 (I): CB 34.350 34.350 36.519 -2.169 RESID 23 (I): H 8.560 8.560 8.475 0.085 RESID 24 (E): N 120.830 120.830 120.057 0.773 RESID 24 (E): HA 3.917 3.917 3.866 0.051 RESID 24 (E): C 178.640 178.640 178.608 0.032 RESID 24 (E): CA 60.220 60.220 59.899 0.321 RESID 24 (E): CB 28.280 28.280 29.403 -1.123 RESID 24 (E): H 9.760 9.760 8.290 1.470 RESID 25 (N): N 120.570 120.570 118.141 2.429 RESID 25 (N): HA 4.525 4.525 4.492 0.033 RESID 25 (N): C 178.380 178.380 177.785 0.595 RESID 25 (N): CA 56.060 56.060 56.312 -0.252 RESID 25 (N): CB 38.450 38.450 38.568 -0.118 RESID 25 (N): H 7.920 7.920 7.643 0.277 RESID 26 (V): N 121.710 121.710 119.783 1.927 RESID 26 (V): HA 3.397 3.397 3.578 -0.181 RESID 26 (V): C 177.950 177.950 178.033 -0.083 RESID 26 (V): CA 67.660 67.660 66.379 1.281 RESID 26 (V): CB 30.840 30.840 30.696 0.144 RESID 26 (V): H 8.070 8.070 7.771 0.299 RESID 27 (K): N 118.860 118.860 119.522 -0.662 RESID 27 (K): HA 4.580 4.580 4.263 0.317 RESID 27 (K): C 180.550 180.550 179.198 1.352 RESID 27 (K): CA 59.250 59.250 59.514 -0.265 RESID 27 (K): CB 33.730 33.730 32.257 1.473 RESID 27 (K): H 8.560 8.560 8.061 0.499 RESID 28 (A): N 123.440 123.440 122.443 0.997 RESID 28 (A): HA 4.160 4.160 4.245 -0.085 RESID 28 (A): C 180.300 180.300 178.978 1.322 RESID 28 (A): CA 55.370 55.370 54.613 0.757 RESID 28 (A): CB 17.710 17.710 18.515 -0.805 RESID 28 (A): H 8.060 8.060 8.314 -0.254 RESID 29 (K): N 119.940 119.940 119.421 0.519 RESID 29 (K): HA 4.207 4.207 4.051 0.156 RESID 29 (K): C 180.320 180.320 179.260 1.060 RESID 29 (K): CA 59.650 59.650 59.408 0.242 RESID 29 (K): CB 33.290 33.290 32.421 0.869 RESID 29 (K): H 7.850 7.850 7.946 -0.096 RESID 30 (I): N 121.080 121.080 120.749 0.331 RESID 30 (I): HA 3.507 3.507 3.603 -0.096 RESID 30 (I): C 178.310 178.310 177.426 0.884 RESID 30 (I): CA 66.150 66.150 65.049 1.101 RESID 30 (I): CB 36.800 36.800 37.709 -0.909 RESID 30 (I): H 8.280 8.280 8.080 0.200 RESID 31 (Q): N 123.490 123.490 120.382 3.108 RESID 31 (Q): HA 3.829 3.829 4.029 -0.200 RESID 31 (Q): C 178.890 178.890 177.962 0.928 RESID 31 (Q): CA 60.000 60.000 58.867 1.133 RESID 31 (Q): CB 27.720 27.720 28.611 -0.891 RESID 31 (Q): H 8.580 8.580 8.058 0.522 RESID 32 (D): N 119.360 119.360 117.283 2.077 RESID 32 (D): HA 4.354 4.354 4.469 -0.115 RESID 32 (D): C 177.250 177.250 177.948 -0.698 RESID 32 (D): CA 57.190 57.190 56.365 0.825 RESID 32 (D): CB 40.580 40.580 40.953 -0.373 RESID 32 (D): H 8.010 8.010 7.791 0.219 RESID 33 (K): N 115.130 115.130 118.634 -3.504 RESID 33 (K): HA 4.337 4.337 4.346 -0.009 RESID 33 (K): C 177.870 177.870 177.966 -0.096 RESID 33 (K): CA 58.050 58.050 58.064 -0.014 RESID 33 (K): CB 34.170 34.170 33.529 0.641 RESID 33 (K): H 7.430 7.430 7.635 -0.205 RESID 34 (E): N 113.870 113.870 114.902 -1.032 RESID 34 (E): HA 4.625 4.625 4.492 0.133 RESID 34 (E): C 177.840 177.840 176.750 1.090 RESID 34 (E): CA 55.170 55.170 56.239 -1.069 RESID 34 (E): CB 32.660 32.660 32.168 0.492 RESID 34 (E): H 8.740 8.740 7.824 0.916 RESID 35 (G): N 108.650 108.650 108.448 0.202 RESID 35 (G): C 173.960 173.960 174.415 -0.455 RESID 35 (G): CA 46.080 46.080 45.537 0.543 RESID 35 (G): H 8.530 8.530 7.905 0.625 RESID 36 (I): N 119.880 119.880 123.490 -3.610 RESID 36 (I): HA 4.445 4.445 4.334 0.111 RESID 36 (I): C 173.590 173.590 174.439 -0.849 RESID 36 (I): CA 57.750 57.750 58.160 -0.410 RESID 36 (I): CB 40.580 40.580 38.208 2.373 RESID 36 (I): H 6.150 6.150 7.860 -1.710 RESID 37 (P): HA 4.634 4.634 4.727 -0.093 RESID 37 (P): C 176.940 176.940 175.875 1.065 RESID 37 (P): CA 61.660 61.660 60.957 0.703 RESID 37 (P): CB 31.850 31.850 31.097 0.753 RESID 38 (P): HA 4.117 4.117 4.230 -0.113 RESID 38 (P): C 178.320 178.320 177.000 1.320 RESID 38 (P): CA 66.260 66.260 65.208 1.052 RESID 38 (P): CB 32.890 32.890 31.895 0.995 RESID 39 (D): N 113.380 113.380 114.911 -1.531 RESID 39 (D): HA 4.430 4.430 4.391 0.039 RESID 39 (D): C 177.090 177.090 177.124 -0.034 RESID 39 (D): CA 55.640 55.640 56.153 -0.513 RESID 39 (D): CB 39.540 39.540 41.059 -1.520 RESID 39 (D): H 8.550 8.550 8.326 0.224 RESID 40 (Q): N 116.780 116.780 116.953 -0.173 RESID 40 (Q): HA 4.464 4.464 4.442 0.022 RESID 40 (Q): C 175.380 175.380 176.028 -0.648 RESID 40 (Q): CA 55.640 55.640 55.090 0.550 RESID 40 (Q): CB 30.140 30.140 29.477 0.663 RESID 40 (Q): H 7.820 7.820 7.854 -0.034 RESID 41 (Q): N 117.720 117.720 119.709 -1.989 RESID 41 (Q): HA 4.244 4.244 4.665 -0.421 RESID 41 (Q): C 176.300 176.300 175.538 0.762 RESID 41 (Q): CA 56.470 56.470 56.239 0.231 RESID 41 (Q): CB 31.650 31.650 29.845 1.805 RESID 41 (Q): H 7.480 7.480 7.311 0.169 RESID 42 (R): N 122.680 122.680 122.735 -0.055 RESID 42 (R): HA 4.500 4.500 4.664 -0.164 RESID 42 (R): C 174.050 174.050 174.432 -0.382 RESID 42 (R): CA 55.050 55.050 54.916 0.134 RESID 42 (R): CB 31.750 31.750 32.874 -1.124 RESID 42 (R): H 8.530 8.530 8.903 -0.373 RESID 43 (L): N 124.040 124.040 125.817 -1.777 RESID 43 (L): C 175.290 175.290 175.428 -0.138 RESID 43 (L): CA 52.980 52.980 53.891 -0.911 RESID 43 (L): CB 45.790 45.790 43.725 2.065 RESID 43 (L): H 8.820 8.820 8.828 -0.008 RESID 44 (I): N 121.920 121.920 123.068 -1.148 RESID 44 (I): HA 4.992 4.992 5.174 -0.182 RESID 44 (I): C 176.060 176.060 174.577 1.483 RESID 44 (I): CA 58.980 58.980 58.531 0.449 RESID 44 (I): CB 41.420 41.420 39.607 1.813 RESID 44 (I): H 9.030 9.030 9.199 -0.169 RESID 45 (F): N 125.390 125.390 127.194 -1.804 RESID 45 (F): HA 5.045 5.045 4.937 0.108 RESID 45 (F): C 174.470 174.470 174.449 0.021 RESID 45 (F): CA 57.020 57.020 55.760 1.260 RESID 45 (F): CB 43.760 43.760 42.848 0.912 RESID 45 (F): H 8.830 8.830 8.789 0.041 RESID 46 (A): N 132.200 132.200 129.945 2.255 RESID 46 (A): HA 3.690 3.690 3.694 -0.004 RESID 46 (A): C 177.290 177.290 177.820 -0.530 RESID 46 (A): CA 52.540 52.540 52.165 0.375 RESID 46 (A): CB 16.570 16.570 16.335 0.235 RESID 46 (A): H 8.810 8.810 8.821 -0.011 RESID 47 (G): N 102.340 102.340 104.869 -2.529 RESID 47 (G): C 173.810 173.810 174.316 -0.506 RESID 47 (G): CA 45.350 45.350 45.085 0.265 RESID 47 (G): H 8.130 8.130 8.582 -0.452 RESID 48 (K): N 121.570 121.570 120.722 0.848 RESID 48 (K): HA 4.622 4.622 4.593 0.029 RESID 48 (K): C 174.700 174.700 175.295 -0.595 RESID 48 (K): CA 54.550 54.550 54.991 -0.441 RESID 48 (K): CB 34.530 34.530 34.624 -0.094 RESID 48 (K): H 7.980 7.980 7.922 0.058 RESID 49 (Q): N 122.410 122.410 123.731 -1.321 RESID 49 (Q): HA 4.560 4.560 4.567 -0.007 RESID 49 (Q): C 175.670 175.670 176.012 -0.342 RESID 49 (Q): CA 55.740 55.740 56.098 -0.358 RESID 49 (Q): CB 29.000 29.000 29.150 -0.150 RESID 49 (Q): H 8.600 8.600 8.596 0.004 RESID 50 (L): N 125.520 125.520 129.183 -3.663 RESID 50 (L): HA 4.090 4.090 4.412 -0.322 RESID 50 (L): C 176.660 176.660 175.966 0.694 RESID 50 (L): CA 54.240 54.240 54.761 -0.521 RESID 50 (L): CB 41.570 41.570 42.281 -0.710 RESID 50 (L): H 8.530 8.530 8.643 -0.113 RESID 51 (E): N 122.940 122.940 122.506 0.434 RESID 51 (E): HA 4.488 4.488 4.560 -0.072 RESID 51 (E): C 175.870 175.870 176.244 -0.374 RESID 51 (E): CA 55.960 55.960 54.902 1.058 RESID 51 (E): CB 31.570 31.570 32.654 -1.084 RESID 51 (E): H 8.400 8.400 8.790 -0.390 RESID 52 (D): N 120.030 120.030 126.739 -6.709 RESID 52 (D): HA 4.359 4.359 4.564 -0.205 RESID 52 (D): C 177.330 177.330 177.008 0.322 RESID 52 (D): CA 56.960 56.960 56.597 0.363 RESID 52 (D): CB 40.850 40.850 41.244 -0.394 RESID 52 (D): H 8.160 8.160 8.852 -0.692 RESID 53 (G): N 106.660 106.660 105.617 1.043 RESID 53 (G): C 174.870 174.870 174.149 0.721 RESID 53 (G): CA 45.170 45.170 44.414 0.756 RESID 53 (G): H 9.390 9.390 8.241 1.149 RESID 54 (R): N 119.050 119.050 120.977 -1.927 RESID 54 (R): HA 4.695 4.695 4.586 0.109 RESID 54 (R): C 175.350 175.350 176.063 -0.713 RESID 54 (R): CA 54.390 54.390 55.282 -0.892 RESID 54 (R): CB 32.650 32.650 32.020 0.631 RESID 54 (R): H 7.460 7.460 7.394 0.066 RESID 55 (T): N 108.400 108.400 114.433 -6.033 RESID 55 (T): HA 5.240 5.240 4.651 0.589 RESID 55 (T): C 176.560 176.560 176.071 0.489 RESID 55 (T): CA 59.690 59.690 62.042 -2.352 RESID 55 (T): CB 72.260 72.260 70.208 2.052 RESID 55 (T): H 8.730 8.730 8.808 -0.078 RESID 56 (L): N 117.920 117.920 122.419 -4.499 RESID 56 (L): HA 4.060 4.060 4.129 -0.069 RESID 56 (L): C 180.810 180.810 179.094 1.716 RESID 56 (L): CA 58.710 58.710 58.054 0.656 RESID 56 (L): CB 40.370 40.370 41.288 -0.918 RESID 56 (L): H 8.140 8.140 8.834 -0.694 RESID 57 (S): N 113.330 113.330 114.214 -0.884 RESID 57 (S): HA 4.370 4.370 4.141 0.229 RESID 57 (S): C 178.310 178.310 176.864 1.446 RESID 57 (S): CA 61.080 61.080 61.790 -0.710 RESID 57 (S): CB 62.530 62.530 62.756 -0.226 RESID 57 (S): H 8.470 8.470 8.416 0.054 RESID 58 (D): N 124.190 124.190 121.234 2.956 RESID 58 (D): HA 4.296 4.296 4.365 -0.069 RESID 58 (D): C 177.400 177.400 177.078 0.322 RESID 58 (D): CA 57.180 57.180 56.202 0.978 RESID 58 (D): CB 40.100 40.100 40.481 -0.381 RESID 58 (D): H 7.930 7.930 7.854 0.076 RESID 59 (Y): N 115.510 115.510 116.680 -1.170 RESID 59 (Y): HA 4.670 4.670 4.575 0.095 RESID 59 (Y): C 174.700 174.700 175.103 -0.403 RESID 59 (Y): CA 58.250 58.250 57.272 0.979 RESID 59 (Y): CB 40.070 40.070 38.389 1.681 RESID 59 (Y): H 7.250 7.250 7.405 -0.155 RESID 60 (N): N 115.900 115.900 118.415 -2.515 RESID 60 (N): HA 4.355 4.355 4.342 0.013 RESID 60 (N): C 174.340 174.340 174.523 -0.183 RESID 60 (N): CA 54.120 54.120 54.314 -0.194 RESID 60 (N): CB 37.410 37.410 37.397 0.013 RESID 60 (N): H 8.150 8.150 7.703 0.447 RESID 61 (I): N 118.600 118.600 120.047 -1.447 RESID 61 (I): HA 3.393 3.393 4.028 -0.635 RESID 61 (I): C 174.610 174.610 175.404 -0.794 RESID 61 (I): CA 62.420 62.420 61.141 1.279 RESID 61 (I): CB 36.740 36.740 37.715 -0.975 RESID 61 (I): H 7.250 7.250 7.555 -0.305 RESID 62 (Q): N 124.740 124.740 127.608 -2.868 RESID 62 (Q): HA 4.506 4.506 4.607 -0.101 RESID 62 (Q): C 175.970 175.970 175.161 0.809 RESID 62 (Q): CA 53.660 53.660 53.860 -0.200 RESID 62 (Q): CB 31.650 31.650 30.480 1.170 RESID 62 (Q): H 7.610 7.610 7.999 -0.389 RESID 63 (K): N 120.300 120.300 118.327 1.973 RESID 63 (K): HA 4.001 4.001 4.075 -0.074 RESID 63 (K): C 175.810 175.810 177.360 -1.550 RESID 63 (K): CA 57.790 57.790 57.850 -0.060 RESID 63 (K): CB 32.650 32.650 32.196 0.455 RESID 63 (K): H 8.490 8.490 8.388 0.102 RESID 64 (E): N 113.950 113.950 120.192 -6.242 RESID 64 (E): HA 3.465 3.465 3.223 0.242 RESID 64 (E): C 175.250 175.250 176.381 -1.131 RESID 64 (E): CA 57.890 57.890 57.624 0.266 RESID 64 (E): CB 25.900 25.900 28.802 -2.902 RESID 64 (E): H 9.280 9.280 8.744 0.536 RESID 65 (S): N 114.730 114.730 116.001 -1.271 RESID 65 (S): HA 4.640 4.640 4.399 0.241 RESID 65 (S): C 172.160 172.160 173.805 -1.645 RESID 65 (S): CA 60.890 60.890 60.724 0.166 RESID 65 (S): CB 64.910 64.910 63.886 1.024 RESID 65 (S): H 7.670 7.670 7.274 0.396 RESID 66 (T): N 117.110 117.110 120.657 -3.547 RESID 66 (T): HA 5.270 5.270 5.305 -0.035 RESID 66 (T): C 173.950 173.950 174.287 -0.337 RESID 66 (T): CA 62.340 62.340 62.124 0.216 RESID 66 (T): CB 70.080 70.080 70.375 -0.295 RESID 66 (T): H 8.730 8.730 8.626 0.104 RESID 67 (L): N 127.110 127.110 126.663 0.447 RESID 67 (L): HA 5.060 5.060 4.948 0.112 RESID 67 (L): C 175.770 175.770 175.269 0.501 RESID 67 (L): CA 53.900 53.900 53.891 0.009 RESID 67 (L): CB 44.260 44.260 44.286 -0.026 RESID 67 (L): H 9.410 9.410 9.184 0.226 RESID 68 (H): N 118.380 118.380 121.384 -3.004 RESID 68 (H): HA 5.240 5.240 5.436 -0.196 RESID 68 (H): C 173.150 173.150 173.916 -0.766 RESID 68 (H): CA 55.000 55.000 54.181 0.819 RESID 68 (H): CB 30.530 30.530 32.493 -1.963 RESID 68 (H): H 9.230 9.230 9.425 -0.195 RESID 69 (L): N 124.460 124.460 128.850 -4.390 RESID 69 (L): HA 5.190 5.190 4.936 0.254 RESID 69 (L): C 175.270 175.270 174.125 1.145 RESID 69 (L): CA 53.890 53.890 53.415 0.475 RESID 69 (L): CB 44.380 44.380 44.701 -0.321 RESID 69 (L): H 8.340 8.340 8.627 -0.287 RESID 70 (V): N 126.940 126.940 123.103 3.837 RESID 70 (V): HA 4.350 4.350 4.485 -0.135 RESID 70 (V): C 174.000 174.000 173.490 0.510 RESID 70 (V): CA 60.800 60.800 59.540 1.260 RESID 70 (V): CB 34.910 34.910 35.383 -0.473 RESID 70 (V): H 9.200 9.200 8.866 0.334 RESID 71 (L): N 123.130 123.130 123.762 -0.632 RESID 71 (L): HA 5.060 5.060 5.132 -0.072 RESID 71 (L): C 177.830 177.830 178.151 -0.321 RESID 71 (L): CA 53.940 53.940 53.385 0.555 RESID 71 (L): CB 42.850 42.850 43.494 -0.644 RESID 71 (L): H 8.120 8.120 8.414 -0.294 RESID 72 (R): N 123.490 123.490 123.644 -0.154 RESID 72 (R): HA 4.301 4.301 4.261 0.040 RESID 72 (R): C 175.350 175.350 175.835 -0.485 RESID 72 (R): CA 55.610 55.610 55.645 -0.035 RESID 72 (R): CB 31.350 31.350 28.956 2.394 RESID 72 (R): H 8.580 8.580 8.702 -0.122 N HA C CA CB H RESID 3 (I): -1.600 -0.304 -1.291 0.752 0.402 -0.540 RESID 4 (F): -1.317 0.040 0.250 0.177 -0.107 -0.161 RESID 5 (V): -2.636 -0.483 0.066 -0.434 -0.274 -0.207 RESID 6 (K): 0.171 0.065 1.146 0.210 -0.490 -0.699 RESID 7 (T): 0.783 0.060 1.021 0.527 -1.291 -0.258 RESID 8 (L): -1.051 -0.225 1.616 1.775 -0.056 0.379 RESID 9 (T): -5.111 0.037 0.205 0.007 0.196 -0.111 RESID 10 (G): -2.908 ----- 0.527 0.077 ----- -0.082 RESID 11 (K): 3.257 -0.513 1.365 1.954 -2.079 -0.508 RESID 12 (T): 4.256 -0.387 0.228 0.941 -1.261 0.394 RESID 13 (I): 6.804 -0.143 0.507 0.366 -0.500 0.165 RESID 14 (T): 0.765 -0.249 -0.024 -0.105 -0.254 0.257 RESID 15 (L): -0.204 -0.018 -0.791 -0.403 0.672 -0.063 RESID 16 (E): -0.113 -0.359 0.104 0.530 -0.231 -0.452 RESID 17 (V): -0.777 -0.394 -1.111 -0.402 0.460 0.366 RESID 18 (E): -0.556 0.155 0.796 0.684 -1.408 0.253 RESID 19 (P): ----- -0.146 -2.690 -0.050 0.096 ----- RESID 20 (S): -7.294 0.127 -0.406 -2.490 0.580 -1.036 RESID 21 (D): -0.292 -0.120 0.359 1.214 -0.962 -0.324 RESID 22 (T): -2.866 0.094 0.450 -1.741 0.002 -0.262 RESID 23 (I): -1.056 -0.074 1.205 -0.913 -2.169 0.085 RESID 24 (E): 0.773 0.051 0.032 0.321 -1.123 1.470 RESID 25 (N): 2.429 0.033 0.595 -0.252 -0.118 0.277 RESID 26 (V): 1.927 -0.181 -0.083 1.281 0.144 0.299 RESID 27 (K): -0.662 0.317 1.352 -0.265 1.473 0.499 RESID 28 (A): 0.997 -0.085 1.322 0.757 -0.805 -0.254 RESID 29 (K): 0.519 0.156 1.060 0.242 0.869 -0.096 RESID 30 (I): 0.331 -0.096 0.884 1.101 -0.909 0.200 RESID 31 (Q): 3.108 -0.200 0.928 1.133 -0.891 0.522 RESID 32 (D): 2.077 -0.115 -0.698 0.825 -0.373 0.219 RESID 33 (K): -3.504 -0.009 -0.096 -0.014 0.641 -0.205 RESID 34 (E): -1.032 0.133 1.090 -1.069 0.492 0.916 RESID 35 (G): 0.202 ----- -0.455 0.543 ----- 0.625 RESID 36 (I): -3.610 0.111 -0.849 -0.410 2.373 -1.710 RESID 37 (P): ----- -0.093 1.065 0.703 0.753 ----- RESID 38 (P): ----- -0.113 1.320 1.052 0.995 ----- RESID 39 (D): -1.531 0.039 -0.034 -0.513 -1.520 0.224 RESID 40 (Q): -0.173 0.022 -0.648 0.550 0.663 -0.034 RESID 41 (Q): -1.989 -0.421 0.762 0.231 1.805 0.169 RESID 42 (R): -0.055 -0.164 -0.382 0.134 -1.124 -0.373 RESID 43 (L): -1.777 ----- -0.138 -0.911 2.065 -0.008 RESID 44 (I): -1.148 -0.182 1.483 0.449 1.813 -0.169 RESID 45 (F): -1.804 0.108 0.021 1.260 0.912 0.041 RESID 46 (A): 2.255 -0.004 -0.530 0.375 0.235 -0.011 RESID 47 (G): -2.529 ----- -0.506 0.265 ----- -0.452 RESID 48 (K): 0.848 0.029 -0.595 -0.441 -0.094 0.058 RESID 49 (Q): -1.321 -0.007 -0.342 -0.358 -0.150 0.004 RESID 50 (L): -3.663 -0.322 0.694 -0.521 -0.710 -0.113 RESID 51 (E): 0.434 -0.072 -0.374 1.058 -1.084 -0.390 RESID 52 (D): -6.709 -0.205 0.322 0.363 -0.394 -0.692 RESID 53 (G): 1.043 ----- 0.721 0.756 ----- 1.149 RESID 54 (R): -1.927 0.109 -0.713 -0.892 0.631 0.066 RESID 55 (T): -6.033 0.589 0.489 -2.352 2.052 -0.078 RESID 56 (L): -4.499 -0.069 1.716 0.656 -0.918 -0.694 RESID 57 (S): -0.884 0.229 1.446 -0.710 -0.226 0.054 RESID 58 (D): 2.956 -0.069 0.322 0.978 -0.381 0.076 RESID 59 (Y): -1.170 0.095 -0.403 0.979 1.681 -0.155 RESID 60 (N): -2.515 0.013 -0.183 -0.194 0.013 0.447 RESID 61 (I): -1.447 -0.635 -0.794 1.279 -0.975 -0.305 RESID 62 (Q): -2.868 -0.101 0.809 -0.200 1.170 -0.389 RESID 63 (K): 1.973 -0.074 -1.550 -0.060 0.455 0.102 RESID 64 (E): -6.242 0.242 -1.131 0.266 -2.902 0.536 RESID 65 (S): -1.271 0.241 -1.645 0.166 1.024 0.396 RESID 66 (T): -3.547 -0.035 -0.337 0.216 -0.295 0.104 RESID 67 (L): 0.447 0.112 0.501 0.009 -0.026 0.226 RESID 68 (H): -3.004 -0.196 -0.766 0.819 -1.963 -0.195 RESID 69 (L): -4.390 0.254 1.145 0.475 -0.321 -0.287 RESID 70 (V): 3.837 -0.135 0.510 1.260 -0.473 0.334 RESID 71 (L): -0.632 -0.072 -0.321 0.555 -0.644 -0.294 RESID 72 (R): -0.154 0.040 -0.485 -0.035 2.394 -0.122 DATA CS_STAT_INFO N RMS: 2.797 ppm Count: 68 Average Difference: 0.788 +/- 2.704 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 74 Average Difference: 0.017 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.883 ppm Count: 71 Average Difference: -0.146 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 0.843 ppm Count: 71 Average Difference: -0.208 +/- 0.822 ppm DATA CS_STAT_INFO CB RMS: 1.095 ppm Count: 67 Average Difference: 0.028 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 68 Average Difference: 0.002 +/- 0.475 ppm ############################################################################ For conformer 170: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.492 2.728 RESID 2 (Q): HA 5.249 5.249 5.383 -0.134 RESID 2 (Q): C 175.920 175.920 175.496 0.424 RESID 2 (Q): CA 55.080 55.080 54.465 0.615 RESID 2 (Q): CB 30.760 30.760 30.664 0.096 RESID 2 (Q): H 8.900 8.900 8.371 0.529 RESID 3 (I): N 115.340 115.340 117.128 -1.788 RESID 3 (I): HA 4.213 4.213 4.659 -0.446 RESID 3 (I): C 172.450 172.450 173.696 -1.246 RESID 3 (I): CA 59.570 59.570 59.244 0.326 RESID 3 (I): CB 42.210 42.210 41.957 0.253 RESID 3 (I): H 8.320 8.320 8.342 -0.022 RESID 4 (F): N 118.110 118.110 119.857 -1.747 RESID 4 (F): HA 5.630 5.630 5.464 0.166 RESID 4 (F): C 175.320 175.320 175.472 -0.152 RESID 4 (F): CA 55.210 55.210 55.883 -0.673 RESID 4 (F): CB 41.480 41.480 41.835 -0.355 RESID 4 (F): H 8.610 8.610 8.974 -0.364 RESID 5 (V): N 121.000 121.000 121.671 -0.671 RESID 5 (V): HA 4.725 4.725 4.682 0.043 RESID 5 (V): C 174.870 174.870 174.264 0.606 RESID 5 (V): CA 60.620 60.620 61.258 -0.638 RESID 5 (V): CB 34.230 34.230 34.666 -0.436 RESID 5 (V): H 9.300 9.300 9.326 -0.026 RESID 6 (K): N 127.520 127.520 128.985 -1.465 RESID 6 (K): HA 5.367 5.367 5.341 0.026 RESID 6 (K): C 177.140 177.140 176.421 0.719 RESID 6 (K): CA 54.520 54.520 54.123 0.397 RESID 6 (K): CB 35.050 35.050 35.629 -0.579 RESID 6 (K): H 8.820 8.820 9.035 -0.215 RESID 7 (T): N 115.400 115.400 118.844 -3.444 RESID 7 (T): HA 4.970 4.970 4.543 0.427 RESID 7 (T): C 176.910 176.910 176.566 0.344 RESID 7 (T): CA 60.470 60.470 61.684 -1.214 RESID 7 (T): CB 70.630 70.630 69.897 0.733 RESID 7 (T): H 8.730 8.730 8.873 -0.143 RESID 8 (L): N 121.330 121.330 122.871 -1.541 RESID 8 (L): HA 4.310 4.310 4.491 -0.181 RESID 8 (L): C 178.800 178.800 177.738 1.062 RESID 8 (L): CA 57.580 57.580 57.726 -0.146 RESID 8 (L): CB 41.970 41.970 42.194 -0.224 RESID 8 (L): H 9.100 9.100 8.590 0.510 RESID 9 (T): N 105.590 105.590 108.762 -3.172 RESID 9 (T): HA 4.428 4.428 4.334 0.094 RESID 9 (T): C 175.520 175.520 175.534 -0.014 RESID 9 (T): CA 61.400 61.400 61.767 -0.367 RESID 9 (T): CB 69.140 69.140 69.090 0.050 RESID 9 (T): H 7.630 7.630 7.572 0.058 RESID 10 (G): N 108.890 108.890 110.788 -1.898 RESID 10 (G): C 174.070 174.070 174.206 -0.136 RESID 10 (G): CA 45.460 45.460 45.356 0.103 RESID 10 (G): H 7.810 7.810 7.795 0.015 RESID 11 (K): N 121.600 121.600 122.151 -0.551 RESID 11 (K): HA 4.361 4.361 4.268 0.093 RESID 11 (K): C 175.940 175.940 175.547 0.393 RESID 11 (K): CA 56.280 56.280 56.733 -0.453 RESID 11 (K): CB 33.200 33.200 33.352 -0.152 RESID 11 (K): H 7.280 7.280 7.615 -0.335 RESID 12 (T): N 120.440 120.440 120.035 0.405 RESID 12 (T): HA 5.046 5.046 5.134 -0.088 RESID 12 (T): C 174.320 174.320 174.577 -0.257 RESID 12 (T): CA 62.390 62.390 61.652 0.738 RESID 12 (T): CB 69.910 69.910 69.726 0.184 RESID 12 (T): H 8.650 8.650 8.206 0.444 RESID 13 (I): N 127.110 127.110 120.864 6.246 RESID 13 (I): HA 4.544 4.544 4.748 -0.204 RESID 13 (I): C 175.220 175.220 174.639 0.581 RESID 13 (I): CA 59.980 59.980 59.511 0.469 RESID 13 (I): CB 40.950 40.950 41.530 -0.580 RESID 13 (I): H 9.450 9.450 9.221 0.229 RESID 14 (T): N 121.520 121.520 117.693 3.827 RESID 14 (T): HA 4.964 4.964 5.070 -0.106 RESID 14 (T): C 173.790 173.790 174.087 -0.297 RESID 14 (T): CA 61.940 61.940 60.465 1.475 RESID 14 (T): CB 69.650 69.650 70.208 -0.558 RESID 14 (T): H 8.710 8.710 8.414 0.296 RESID 15 (L): N 124.800 124.800 127.004 -2.204 RESID 15 (L): HA 4.780 4.780 4.726 0.054 RESID 15 (L): C 174.670 174.670 175.918 -1.248 RESID 15 (L): CA 52.830 52.830 53.818 -0.988 RESID 15 (L): CB 47.070 47.070 45.235 1.835 RESID 15 (L): H 8.710 8.710 9.066 -0.356 RESID 16 (E): N 122.160 122.160 121.102 1.058 RESID 16 (E): HA 4.917 4.917 5.322 -0.405 RESID 16 (E): C 175.860 175.860 176.014 -0.154 RESID 16 (E): CA 54.820 54.820 55.471 -0.651 RESID 16 (E): CB 29.450 29.450 31.216 -1.766 RESID 16 (E): H 8.140 8.140 8.626 -0.486 RESID 17 (V): N 117.210 117.210 119.582 -2.372 RESID 17 (V): HA 4.714 4.714 4.996 -0.282 RESID 17 (V): C 174.160 174.160 175.138 -0.978 RESID 17 (V): CA 58.430 58.430 59.013 -0.583 RESID 17 (V): CB 36.400 36.400 35.536 0.864 RESID 17 (V): H 8.900 8.900 8.125 0.775 RESID 18 (E): N 118.990 118.990 122.071 -3.081 RESID 18 (E): HA 5.079 5.079 4.796 0.283 RESID 18 (E): C 176.160 176.160 175.153 1.007 RESID 18 (E): CA 52.720 52.720 52.953 -0.233 RESID 18 (E): CB 30.310 30.310 30.357 -0.047 RESID 18 (E): H 8.640 8.640 8.602 0.038 RESID 19 (P): HA 4.141 4.141 4.300 -0.159 RESID 19 (P): C 175.310 175.310 177.797 -2.487 RESID 19 (P): CA 65.470 65.470 65.308 0.162 RESID 19 (P): CB 31.950 31.950 31.788 0.162 RESID 20 (S): N 103.400 103.400 109.839 -6.439 RESID 20 (S): HA 4.370 4.370 4.297 0.073 RESID 20 (S): C 174.660 174.660 174.232 0.428 RESID 20 (S): CA 57.400 57.400 58.971 -1.571 RESID 20 (S): CB 63.370 63.370 62.441 0.929 RESID 20 (S): H 7.040 7.040 8.042 -1.002 RESID 21 (D): N 123.480 123.480 124.548 -1.068 RESID 21 (D): HA 4.695 4.695 4.759 -0.064 RESID 21 (D): C 176.360 176.360 176.094 0.266 RESID 21 (D): CA 55.700 55.700 54.809 0.891 RESID 21 (D): CB 40.800 40.800 41.478 -0.678 RESID 21 (D): H 8.030 8.030 8.088 -0.058 RESID 22 (T): N 108.800 108.800 114.337 -5.537 RESID 22 (T): HA 4.920 4.920 4.746 0.174 RESID 22 (T): C 176.750 176.750 176.170 0.580 RESID 22 (T): CA 59.690 59.690 61.319 -1.629 RESID 22 (T): CB 71.200 71.200 70.111 1.089 RESID 22 (T): H 7.900 7.900 8.419 -0.519 RESID 23 (I): N 121.190 121.190 122.018 -0.828 RESID 23 (I): HA 3.657 3.657 3.838 -0.181 RESID 23 (I): C 179.040 179.040 177.668 1.372 RESID 23 (I): CA 62.260 62.260 62.304 -0.044 RESID 23 (I): CB 34.350 34.350 36.160 -1.810 RESID 23 (I): H 8.560 8.560 8.696 -0.136 RESID 24 (E): N 120.830 120.830 121.470 -0.640 RESID 24 (E): HA 3.917 3.917 3.851 0.066 RESID 24 (E): C 178.640 178.640 178.442 0.198 RESID 24 (E): CA 60.220 60.220 60.409 -0.189 RESID 24 (E): CB 28.280 28.280 29.382 -1.102 RESID 24 (E): H 9.760 9.760 8.532 1.228 RESID 25 (N): N 120.570 120.570 117.768 2.802 RESID 25 (N): HA 4.525 4.525 4.509 0.016 RESID 25 (N): C 178.380 178.380 177.892 0.488 RESID 25 (N): CA 56.060 56.060 56.116 -0.056 RESID 25 (N): CB 38.450 38.450 38.738 -0.288 RESID 25 (N): H 7.920 7.920 7.746 0.174 RESID 26 (V): N 121.710 121.710 120.750 0.960 RESID 26 (V): HA 3.397 3.397 3.653 -0.256 RESID 26 (V): C 177.950 177.950 177.957 -0.007 RESID 26 (V): CA 67.660 67.660 66.345 1.315 RESID 26 (V): CB 30.840 30.840 31.081 -0.241 RESID 26 (V): H 8.070 8.070 8.334 -0.264 RESID 27 (K): N 118.860 118.860 120.223 -1.363 RESID 27 (K): HA 4.580 4.580 4.155 0.425 RESID 27 (K): C 180.550 180.550 179.338 1.212 RESID 27 (K): CA 59.250 59.250 59.729 -0.479 RESID 27 (K): CB 33.730 33.730 32.238 1.492 RESID 27 (K): H 8.560 8.560 8.453 0.107 RESID 28 (A): N 123.440 123.440 120.909 2.531 RESID 28 (A): HA 4.160 4.160 4.230 -0.070 RESID 28 (A): C 180.300 180.300 179.099 1.201 RESID 28 (A): CA 55.370 55.370 54.503 0.867 RESID 28 (A): CB 17.710 17.710 18.629 -0.919 RESID 28 (A): H 8.060 8.060 8.332 -0.272 RESID 29 (K): N 119.940 119.940 119.747 0.193 RESID 29 (K): HA 4.207 4.207 4.080 0.127 RESID 29 (K): C 180.320 180.320 179.097 1.223 RESID 29 (K): CA 59.650 59.650 59.372 0.278 RESID 29 (K): CB 33.290 33.290 32.462 0.828 RESID 29 (K): H 7.850 7.850 7.874 -0.024 RESID 30 (I): N 121.080 121.080 120.338 0.742 RESID 30 (I): HA 3.507 3.507 3.648 -0.141 RESID 30 (I): C 178.310 178.310 177.285 1.025 RESID 30 (I): CA 66.150 66.150 65.141 1.009 RESID 30 (I): CB 36.800 36.800 37.767 -0.968 RESID 30 (I): H 8.280 8.280 8.334 -0.054 RESID 31 (Q): N 123.490 123.490 121.002 2.488 RESID 31 (Q): HA 3.829 3.829 3.918 -0.089 RESID 31 (Q): C 178.890 178.890 178.350 0.540 RESID 31 (Q): CA 60.000 60.000 59.127 0.873 RESID 31 (Q): CB 27.720 27.720 28.483 -0.763 RESID 31 (Q): H 8.580 8.580 7.770 0.810 RESID 32 (D): N 119.360 119.360 119.230 0.130 RESID 32 (D): HA 4.354 4.354 4.370 -0.016 RESID 32 (D): C 177.250 177.250 178.034 -0.784 RESID 32 (D): CA 57.190 57.190 56.715 0.475 RESID 32 (D): CB 40.580 40.580 40.872 -0.292 RESID 32 (D): H 8.010 8.010 8.044 -0.034 RESID 33 (K): N 115.130 115.130 117.972 -2.842 RESID 33 (K): HA 4.337 4.337 4.182 0.155 RESID 33 (K): C 177.870 177.870 177.953 -0.083 RESID 33 (K): CA 58.050 58.050 58.492 -0.443 RESID 33 (K): CB 34.170 34.170 33.045 1.125 RESID 33 (K): H 7.430 7.430 7.554 -0.124 RESID 34 (E): N 113.870 113.870 114.404 -0.534 RESID 34 (E): HA 4.625 4.625 4.509 0.116 RESID 34 (E): C 177.840 177.840 176.428 1.412 RESID 34 (E): CA 55.170 55.170 55.656 -0.486 RESID 34 (E): CB 32.660 32.660 31.383 1.278 RESID 34 (E): H 8.740 8.740 8.096 0.644 RESID 35 (G): N 108.650 108.650 109.011 -0.361 RESID 35 (G): C 173.960 173.960 174.639 -0.679 RESID 35 (G): CA 46.080 46.080 45.827 0.253 RESID 35 (G): H 8.530 8.530 8.040 0.490 RESID 36 (I): N 119.880 119.880 117.476 2.404 RESID 36 (I): HA 4.445 4.445 4.564 -0.119 RESID 36 (I): C 173.590 173.590 173.495 0.095 RESID 36 (I): CA 57.750 57.750 57.644 0.106 RESID 36 (I): CB 40.580 40.580 38.527 2.053 RESID 36 (I): H 6.150 6.150 7.364 -1.214 RESID 37 (P): HA 4.634 4.634 4.615 0.019 RESID 37 (P): C 176.940 176.940 175.887 1.053 RESID 37 (P): CA 61.660 61.660 61.707 -0.047 RESID 37 (P): CB 31.850 31.850 30.861 0.989 RESID 38 (P): HA 4.117 4.117 4.141 -0.024 RESID 38 (P): C 178.320 178.320 178.504 -0.184 RESID 38 (P): CA 66.260 66.260 65.867 0.393 RESID 38 (P): CB 32.890 32.890 31.938 0.952 RESID 39 (D): N 113.380 113.380 114.600 -1.220 RESID 39 (D): HA 4.430 4.430 4.422 0.008 RESID 39 (D): C 177.090 177.090 177.338 -0.248 RESID 39 (D): CA 55.640 55.640 56.469 -0.829 RESID 39 (D): CB 39.540 39.540 40.346 -0.806 RESID 39 (D): H 8.550 8.550 8.540 0.010 RESID 40 (Q): N 116.780 116.780 116.207 0.573 RESID 40 (Q): HA 4.464 4.464 4.362 0.102 RESID 40 (Q): C 175.380 175.380 175.844 -0.464 RESID 40 (Q): CA 55.640 55.640 55.695 -0.055 RESID 40 (Q): CB 30.140 30.140 29.304 0.836 RESID 40 (Q): H 7.820 7.820 7.885 -0.065 RESID 41 (Q): N 117.720 117.720 119.006 -1.286 RESID 41 (Q): HA 4.244 4.244 4.516 -0.272 RESID 41 (Q): C 176.300 176.300 175.598 0.702 RESID 41 (Q): CA 56.470 56.470 56.264 0.206 RESID 41 (Q): CB 31.650 31.650 29.636 2.014 RESID 41 (Q): H 7.480 7.480 7.129 0.351 RESID 42 (R): N 122.680 122.680 125.221 -2.541 RESID 42 (R): HA 4.500 4.500 4.634 -0.134 RESID 42 (R): C 174.050 174.050 173.562 0.488 RESID 42 (R): CA 55.050 55.050 54.871 0.179 RESID 42 (R): CB 31.750 31.750 33.070 -1.320 RESID 42 (R): H 8.530 8.530 8.763 -0.233 RESID 43 (L): N 124.040 124.040 127.806 -3.766 RESID 43 (L): C 175.290 175.290 175.737 -0.447 RESID 43 (L): CA 52.980 52.980 54.327 -1.347 RESID 43 (L): CB 45.790 45.790 44.153 1.637 RESID 43 (L): H 8.820 8.820 8.795 0.025 RESID 44 (I): N 121.920 121.920 121.660 0.260 RESID 44 (I): HA 4.992 4.992 5.043 -0.051 RESID 44 (I): C 176.060 176.060 174.116 1.944 RESID 44 (I): CA 58.980 58.980 59.988 -1.008 RESID 44 (I): CB 41.420 41.420 41.432 -0.012 RESID 44 (I): H 9.030 9.030 9.233 -0.203 RESID 45 (F): N 125.390 125.390 125.724 -0.334 RESID 45 (F): HA 5.045 5.045 4.981 0.064 RESID 45 (F): C 174.470 174.470 174.412 0.058 RESID 45 (F): CA 57.020 57.020 57.291 -0.271 RESID 45 (F): CB 43.760 43.760 42.821 0.939 RESID 45 (F): H 8.830 8.830 9.028 -0.198 RESID 46 (A): N 132.200 132.200 129.579 2.621 RESID 46 (A): HA 3.690 3.690 3.614 0.076 RESID 46 (A): C 177.290 177.290 177.796 -0.506 RESID 46 (A): CA 52.540 52.540 52.766 -0.226 RESID 46 (A): CB 16.570 16.570 16.779 -0.209 RESID 46 (A): H 8.810 8.810 8.677 0.133 RESID 47 (G): N 102.340 102.340 103.627 -1.287 RESID 47 (G): C 173.810 173.810 174.169 -0.359 RESID 47 (G): CA 45.350 45.350 44.692 0.658 RESID 47 (G): H 8.130 8.130 8.362 -0.232 RESID 48 (K): N 121.570 121.570 122.226 -0.656 RESID 48 (K): HA 4.622 4.622 4.549 0.073 RESID 48 (K): C 174.700 174.700 175.035 -0.335 RESID 48 (K): CA 54.550 54.550 55.025 -0.475 RESID 48 (K): CB 34.530 34.530 34.271 0.259 RESID 48 (K): H 7.980 7.980 7.625 0.355 RESID 49 (Q): N 122.410 122.410 125.832 -3.422 RESID 49 (Q): HA 4.560 4.560 4.470 0.090 RESID 49 (Q): C 175.670 175.670 175.609 0.061 RESID 49 (Q): CA 55.740 55.740 55.916 -0.176 RESID 49 (Q): CB 29.000 29.000 29.390 -0.390 RESID 49 (Q): H 8.600 8.600 8.667 -0.067 RESID 50 (L): N 125.520 125.520 128.578 -3.058 RESID 50 (L): HA 4.090 4.090 4.145 -0.055 RESID 50 (L): C 176.660 176.660 176.883 -0.223 RESID 50 (L): CA 54.240 54.240 54.763 -0.523 RESID 50 (L): CB 41.570 41.570 42.197 -0.626 RESID 50 (L): H 8.530 8.530 8.277 0.253 RESID 51 (E): N 122.940 122.940 122.987 -0.047 RESID 51 (E): HA 4.488 4.488 4.531 -0.043 RESID 51 (E): C 175.870 175.870 177.155 -1.285 RESID 51 (E): CA 55.960 55.960 55.583 0.377 RESID 51 (E): CB 31.570 31.570 31.095 0.475 RESID 51 (E): H 8.400 8.400 8.279 0.121 RESID 52 (D): N 120.030 120.030 124.987 -4.957 RESID 52 (D): HA 4.359 4.359 4.363 -0.004 RESID 52 (D): C 177.330 177.330 177.581 -0.251 RESID 52 (D): CA 56.960 56.960 57.273 -0.313 RESID 52 (D): CB 40.850 40.850 40.714 0.136 RESID 52 (D): H 8.160 8.160 8.897 -0.737 RESID 53 (G): N 106.660 106.660 104.986 1.674 RESID 53 (G): C 174.870 174.870 173.804 1.066 RESID 53 (G): CA 45.170 45.170 44.511 0.659 RESID 53 (G): H 9.390 9.390 8.403 0.987 RESID 54 (R): N 119.050 119.050 120.520 -1.470 RESID 54 (R): HA 4.695 4.695 4.886 -0.191 RESID 54 (R): C 175.350 175.350 175.143 0.207 RESID 54 (R): CA 54.390 54.390 54.187 0.203 RESID 54 (R): CB 32.650 32.650 34.013 -1.363 RESID 54 (R): H 7.460 7.460 7.487 -0.027 RESID 55 (T): N 108.400 108.400 111.776 -3.376 RESID 55 (T): HA 5.240 5.240 5.146 0.094 RESID 55 (T): C 176.560 176.560 176.231 0.329 RESID 55 (T): CA 59.690 59.690 59.471 0.219 RESID 55 (T): CB 72.260 72.260 71.249 1.011 RESID 55 (T): H 8.730 8.730 9.229 -0.499 RESID 56 (L): N 117.920 117.920 122.378 -4.458 RESID 56 (L): HA 4.060 4.060 3.868 0.192 RESID 56 (L): C 180.810 180.810 178.786 2.024 RESID 56 (L): CA 58.710 58.710 58.773 -0.063 RESID 56 (L): CB 40.370 40.370 41.432 -1.062 RESID 56 (L): H 8.140 8.140 8.405 -0.265 RESID 57 (S): N 113.330 113.330 115.217 -1.887 RESID 57 (S): HA 4.370 4.370 4.085 0.285 RESID 57 (S): C 178.310 178.310 176.893 1.417 RESID 57 (S): CA 61.080 61.080 62.248 -1.168 RESID 57 (S): CB 62.530 62.530 62.674 -0.144 RESID 57 (S): H 8.470 8.470 8.159 0.311 RESID 58 (D): N 124.190 124.190 122.230 1.960 RESID 58 (D): HA 4.296 4.296 4.301 -0.005 RESID 58 (D): C 177.400 177.400 177.373 0.027 RESID 58 (D): CA 57.180 57.180 56.683 0.497 RESID 58 (D): CB 40.100 40.100 40.352 -0.252 RESID 58 (D): H 7.930 7.930 7.798 0.132 RESID 59 (Y): N 115.510 115.510 115.564 -0.054 RESID 59 (Y): HA 4.670 4.670 4.534 0.136 RESID 59 (Y): C 174.700 174.700 175.157 -0.457 RESID 59 (Y): CA 58.250 58.250 57.215 1.035 RESID 59 (Y): CB 40.070 40.070 38.384 1.686 RESID 59 (Y): H 7.250 7.250 7.353 -0.103 RESID 60 (N): N 115.900 115.900 117.259 -1.359 RESID 60 (N): HA 4.355 4.355 4.436 -0.081 RESID 60 (N): C 174.340 174.340 174.696 -0.356 RESID 60 (N): CA 54.120 54.120 54.354 -0.234 RESID 60 (N): CB 37.410 37.410 37.167 0.243 RESID 60 (N): H 8.150 8.150 8.157 -0.007 RESID 61 (I): N 118.600 118.600 118.768 -0.168 RESID 61 (I): HA 3.393 3.393 3.922 -0.529 RESID 61 (I): C 174.610 174.610 175.621 -1.011 RESID 61 (I): CA 62.420 62.420 61.142 1.278 RESID 61 (I): CB 36.740 36.740 37.362 -0.622 RESID 61 (I): H 7.250 7.250 7.886 -0.636 RESID 62 (Q): N 124.740 124.740 124.280 0.460 RESID 62 (Q): HA 4.506 4.506 4.803 -0.296 RESID 62 (Q): C 175.970 175.970 175.565 0.405 RESID 62 (Q): CA 53.660 53.660 53.424 0.236 RESID 62 (Q): CB 31.650 31.650 31.727 -0.077 RESID 62 (Q): H 7.610 7.610 8.000 -0.390 RESID 63 (K): N 120.300 120.300 122.333 -2.033 RESID 63 (K): HA 4.001 4.001 4.047 -0.046 RESID 63 (K): C 175.810 175.810 177.320 -1.510 RESID 63 (K): CA 57.790 57.790 58.167 -0.377 RESID 63 (K): CB 32.650 32.650 32.484 0.166 RESID 63 (K): H 8.490 8.490 8.678 -0.188 RESID 64 (E): N 113.950 113.950 121.030 -7.080 RESID 64 (E): HA 3.465 3.465 3.648 -0.183 RESID 64 (E): C 175.250 175.250 175.946 -0.696 RESID 64 (E): CA 57.890 57.890 57.926 -0.036 RESID 64 (E): CB 25.900 25.900 29.185 -3.285 RESID 64 (E): H 9.280 9.280 8.817 0.463 RESID 65 (S): N 114.730 114.730 115.457 -0.727 RESID 65 (S): HA 4.640 4.640 4.545 0.095 RESID 65 (S): C 172.160 172.160 174.148 -1.988 RESID 65 (S): CA 60.890 60.890 60.515 0.375 RESID 65 (S): CB 64.910 64.910 63.820 1.090 RESID 65 (S): H 7.670 7.670 7.695 -0.025 RESID 66 (T): N 117.110 117.110 119.049 -1.939 RESID 66 (T): HA 5.270 5.270 5.068 0.202 RESID 66 (T): C 173.950 173.950 174.126 -0.176 RESID 66 (T): CA 62.340 62.340 62.124 0.215 RESID 66 (T): CB 70.080 70.080 69.882 0.198 RESID 66 (T): H 8.730 8.730 8.335 0.395 RESID 67 (L): N 127.110 127.110 126.357 0.753 RESID 67 (L): HA 5.060 5.060 4.879 0.181 RESID 67 (L): C 175.770 175.770 175.265 0.505 RESID 67 (L): CA 53.900 53.900 53.888 0.012 RESID 67 (L): CB 44.260 44.260 44.478 -0.218 RESID 67 (L): H 9.410 9.410 9.025 0.385 RESID 68 (H): N 118.380 118.380 122.124 -3.744 RESID 68 (H): HA 5.240 5.240 5.402 -0.162 RESID 68 (H): C 173.150 173.150 173.403 -0.253 RESID 68 (H): CA 55.000 55.000 54.363 0.637 RESID 68 (H): CB 30.530 30.530 32.699 -2.169 RESID 68 (H): H 9.230 9.230 9.105 0.125 RESID 69 (L): N 124.460 124.460 129.919 -5.459 RESID 69 (L): HA 5.190 5.190 4.969 0.221 RESID 69 (L): C 175.270 175.270 173.884 1.386 RESID 69 (L): CA 53.890 53.890 53.326 0.564 RESID 69 (L): CB 44.380 44.380 44.412 -0.032 RESID 69 (L): H 8.340 8.340 8.315 0.025 RESID 70 (V): N 126.940 126.940 127.025 -0.085 RESID 70 (V): HA 4.350 4.350 4.390 -0.040 RESID 70 (V): C 174.000 174.000 174.489 -0.489 RESID 70 (V): CA 60.800 60.800 61.028 -0.228 RESID 70 (V): CB 34.910 34.910 34.295 0.615 RESID 70 (V): H 9.200 9.200 9.152 0.048 RESID 71 (L): N 123.130 123.130 127.122 -3.992 RESID 71 (L): HA 5.060 5.060 4.839 0.221 RESID 71 (L): C 177.830 177.830 176.798 1.032 RESID 71 (L): CA 53.940 53.940 54.123 -0.184 RESID 71 (L): CB 42.850 42.850 43.316 -0.466 RESID 71 (L): H 8.120 8.120 8.527 -0.407 RESID 72 (R): N 123.490 123.490 124.345 -0.855 RESID 72 (R): HA 4.301 4.301 4.349 -0.048 RESID 72 (R): C 175.350 175.350 175.915 -0.565 RESID 72 (R): CA 55.610 55.610 55.988 -0.378 RESID 72 (R): CB 31.350 31.350 30.647 0.703 RESID 72 (R): H 8.580 8.580 8.173 0.407 N HA C CA CB H RESID 3 (I): -1.788 -0.446 -1.246 0.326 0.253 -0.022 RESID 4 (F): -1.747 0.166 -0.152 -0.673 -0.355 -0.364 RESID 5 (V): -0.671 0.043 0.606 -0.638 -0.436 -0.026 RESID 6 (K): -1.465 0.026 0.719 0.397 -0.579 -0.215 RESID 7 (T): -3.444 0.427 0.344 -1.214 0.733 -0.143 RESID 8 (L): -1.541 -0.181 1.062 -0.146 -0.224 0.510 RESID 9 (T): -3.172 0.094 -0.014 -0.367 0.050 0.058 RESID 10 (G): -1.898 ----- -0.136 0.103 ----- 0.015 RESID 11 (K): -0.551 0.093 0.393 -0.453 -0.152 -0.335 RESID 12 (T): 0.405 -0.088 -0.257 0.738 0.184 0.444 RESID 13 (I): 6.246 -0.204 0.581 0.469 -0.580 0.229 RESID 14 (T): 3.827 -0.106 -0.297 1.475 -0.558 0.296 RESID 15 (L): -2.204 0.054 -1.248 -0.988 1.835 -0.356 RESID 16 (E): 1.058 -0.405 -0.154 -0.651 -1.766 -0.486 RESID 17 (V): -2.372 -0.282 -0.978 -0.583 0.864 0.775 RESID 18 (E): -3.081 0.283 1.007 -0.233 -0.047 0.038 RESID 19 (P): ----- -0.159 -2.487 0.162 0.162 ----- RESID 20 (S): -6.439 0.073 0.428 -1.571 0.929 -1.002 RESID 21 (D): -1.068 -0.064 0.266 0.891 -0.678 -0.058 RESID 22 (T): -5.537 0.174 0.580 -1.629 1.089 -0.519 RESID 23 (I): -0.828 -0.181 1.372 -0.044 -1.810 -0.136 RESID 24 (E): -0.640 0.066 0.198 -0.189 -1.102 1.228 RESID 25 (N): 2.802 0.016 0.488 -0.056 -0.288 0.174 RESID 26 (V): 0.960 -0.256 -0.007 1.315 -0.241 -0.264 RESID 27 (K): -1.363 0.425 1.212 -0.479 1.492 0.107 RESID 28 (A): 2.531 -0.070 1.201 0.867 -0.919 -0.272 RESID 29 (K): 0.193 0.127 1.223 0.278 0.828 -0.024 RESID 30 (I): 0.742 -0.141 1.025 1.009 -0.968 -0.054 RESID 31 (Q): 2.488 -0.089 0.540 0.873 -0.763 0.810 RESID 32 (D): 0.130 -0.016 -0.784 0.475 -0.292 -0.034 RESID 33 (K): -2.842 0.155 -0.083 -0.443 1.125 -0.124 RESID 34 (E): -0.534 0.116 1.412 -0.486 1.278 0.644 RESID 35 (G): -0.361 ----- -0.679 0.253 ----- 0.490 RESID 36 (I): 2.404 -0.119 0.095 0.106 2.053 -1.214 RESID 37 (P): ----- 0.019 1.053 -0.047 0.989 ----- RESID 38 (P): ----- -0.024 -0.184 0.393 0.952 ----- RESID 39 (D): -1.220 0.008 -0.248 -0.829 -0.806 0.010 RESID 40 (Q): 0.573 0.102 -0.464 -0.055 0.836 -0.065 RESID 41 (Q): -1.286 -0.272 0.702 0.206 2.014 0.351 RESID 42 (R): -2.541 -0.134 0.488 0.179 -1.320 -0.233 RESID 43 (L): -3.766 ----- -0.447 -1.347 1.637 0.025 RESID 44 (I): 0.260 -0.051 1.944 -1.008 -0.012 -0.203 RESID 45 (F): -0.334 0.064 0.058 -0.271 0.939 -0.198 RESID 46 (A): 2.621 0.076 -0.506 -0.226 -0.209 0.133 RESID 47 (G): -1.287 ----- -0.359 0.658 ----- -0.232 RESID 48 (K): -0.656 0.073 -0.335 -0.475 0.259 0.355 RESID 49 (Q): -3.422 0.090 0.061 -0.176 -0.390 -0.067 RESID 50 (L): -3.058 -0.055 -0.223 -0.523 -0.626 0.253 RESID 51 (E): -0.047 -0.043 -1.285 0.377 0.475 0.121 RESID 52 (D): -4.957 -0.004 -0.251 -0.313 0.136 -0.737 RESID 53 (G): 1.674 ----- 1.066 0.659 ----- 0.987 RESID 54 (R): -1.470 -0.191 0.207 0.203 -1.363 -0.027 RESID 55 (T): -3.376 0.094 0.329 0.219 1.011 -0.499 RESID 56 (L): -4.458 0.192 2.024 -0.063 -1.062 -0.265 RESID 57 (S): -1.887 0.285 1.417 -1.168 -0.144 0.311 RESID 58 (D): 1.960 -0.005 0.027 0.497 -0.252 0.132 RESID 59 (Y): -0.054 0.136 -0.457 1.035 1.686 -0.103 RESID 60 (N): -1.359 -0.081 -0.356 -0.234 0.243 -0.007 RESID 61 (I): -0.168 -0.529 -1.011 1.278 -0.622 -0.636 RESID 62 (Q): 0.460 -0.296 0.405 0.236 -0.077 -0.390 RESID 63 (K): -2.033 -0.046 -1.510 -0.377 0.166 -0.188 RESID 64 (E): -7.080 -0.183 -0.696 -0.036 -3.285 0.463 RESID 65 (S): -0.727 0.095 -1.988 0.375 1.090 -0.025 RESID 66 (T): -1.939 0.202 -0.176 0.215 0.198 0.395 RESID 67 (L): 0.753 0.181 0.505 0.012 -0.218 0.385 RESID 68 (H): -3.744 -0.162 -0.253 0.637 -2.169 0.125 RESID 69 (L): -5.459 0.221 1.386 0.564 -0.032 0.025 RESID 70 (V): -0.085 -0.040 -0.489 -0.228 0.615 0.048 RESID 71 (L): -3.992 0.221 1.032 -0.184 -0.466 -0.407 RESID 72 (R): -0.855 -0.048 -0.565 -0.378 0.703 0.407 DATA CS_STAT_INFO N RMS: 2.646 ppm Count: 68 Average Difference: 1.029 +/- 2.456 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 74 Average Difference: -0.020 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.870 ppm Count: 71 Average Difference: -0.106 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 0.657 ppm Count: 71 Average Difference: 0.010 +/- 0.662 ppm DATA CS_STAT_INFO CB RMS: 1.005 ppm Count: 67 Average Difference: -0.031 +/- 1.012 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 68 Average Difference: -0.014 +/- 0.422 ppm ############################################################################ For conformer 171: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 125.060 -1.840 RESID 2 (Q): HA 5.249 5.249 5.289 -0.040 RESID 2 (Q): C 175.920 175.920 174.734 1.186 RESID 2 (Q): CA 55.080 55.080 54.684 0.396 RESID 2 (Q): CB 30.760 30.760 30.475 0.285 RESID 2 (Q): H 8.900 8.900 8.387 0.513 RESID 3 (I): N 115.340 115.340 118.025 -2.685 RESID 3 (I): HA 4.213 4.213 4.848 -0.635 RESID 3 (I): C 172.450 172.450 173.663 -1.213 RESID 3 (I): CA 59.570 59.570 59.220 0.350 RESID 3 (I): CB 42.210 42.210 41.847 0.363 RESID 3 (I): H 8.320 8.320 8.575 -0.255 RESID 4 (F): N 118.110 118.110 119.608 -1.498 RESID 4 (F): HA 5.630 5.630 5.309 0.321 RESID 4 (F): C 175.320 175.320 174.707 0.613 RESID 4 (F): CA 55.210 55.210 55.857 -0.647 RESID 4 (F): CB 41.480 41.480 42.236 -0.756 RESID 4 (F): H 8.610 8.610 8.723 -0.113 RESID 5 (V): N 121.000 121.000 122.586 -1.586 RESID 5 (V): HA 4.725 4.725 4.914 -0.189 RESID 5 (V): C 174.870 174.870 175.400 -0.530 RESID 5 (V): CA 60.620 60.620 60.862 -0.242 RESID 5 (V): CB 34.230 34.230 33.381 0.849 RESID 5 (V): H 9.300 9.300 9.128 0.172 RESID 6 (K): N 127.520 127.520 128.557 -1.037 RESID 6 (K): HA 5.367 5.367 5.507 -0.140 RESID 6 (K): C 177.140 177.140 176.789 0.351 RESID 6 (K): CA 54.520 54.520 54.972 -0.452 RESID 6 (K): CB 35.050 35.050 35.594 -0.544 RESID 6 (K): H 8.820 8.820 8.825 -0.005 RESID 7 (T): N 115.400 115.400 115.966 -0.566 RESID 7 (T): HA 4.970 4.970 5.107 -0.137 RESID 7 (T): C 176.910 176.910 176.077 0.833 RESID 7 (T): CA 60.470 60.470 59.902 0.568 RESID 7 (T): CB 70.630 70.630 70.967 -0.337 RESID 7 (T): H 8.730 8.730 8.552 0.178 RESID 8 (L): N 121.330 121.330 120.119 1.211 RESID 8 (L): HA 4.310 4.310 4.291 0.019 RESID 8 (L): C 178.800 178.800 178.527 0.273 RESID 8 (L): CA 57.580 57.580 57.503 0.077 RESID 8 (L): CB 41.970 41.970 41.765 0.205 RESID 8 (L): H 9.100 9.100 8.837 0.263 RESID 9 (T): N 105.590 105.590 109.514 -3.924 RESID 9 (T): HA 4.428 4.428 4.293 0.135 RESID 9 (T): C 175.520 175.520 175.636 -0.116 RESID 9 (T): CA 61.400 61.400 62.370 -0.970 RESID 9 (T): CB 69.140 69.140 69.201 -0.061 RESID 9 (T): H 7.630 7.630 8.009 -0.379 RESID 10 (G): N 108.890 108.890 110.180 -1.290 RESID 10 (G): C 174.070 174.070 173.671 0.399 RESID 10 (G): CA 45.460 45.460 44.771 0.689 RESID 10 (G): H 7.810 7.810 7.512 0.298 RESID 11 (K): N 121.600 121.600 121.056 0.544 RESID 11 (K): HA 4.361 4.361 4.298 0.063 RESID 11 (K): C 175.940 175.940 175.409 0.531 RESID 11 (K): CA 56.280 56.280 56.551 -0.272 RESID 11 (K): CB 33.200 33.200 33.389 -0.189 RESID 11 (K): H 7.280 7.280 7.639 -0.359 RESID 12 (T): N 120.440 120.440 120.149 0.291 RESID 12 (T): HA 5.046 5.046 5.409 -0.363 RESID 12 (T): C 174.320 174.320 174.270 0.050 RESID 12 (T): CA 62.390 62.390 61.062 1.328 RESID 12 (T): CB 69.910 69.910 70.161 -0.251 RESID 12 (T): H 8.650 8.650 8.187 0.463 RESID 13 (I): N 127.110 127.110 123.573 3.537 RESID 13 (I): HA 4.544 4.544 4.744 -0.200 RESID 13 (I): C 175.220 175.220 174.722 0.498 RESID 13 (I): CA 59.980 59.980 59.638 0.342 RESID 13 (I): CB 40.950 40.950 40.370 0.580 RESID 13 (I): H 9.450 9.450 9.003 0.447 RESID 14 (T): N 121.520 121.520 124.211 -2.691 RESID 14 (T): HA 4.964 4.964 4.793 0.171 RESID 14 (T): C 173.790 173.790 173.704 0.086 RESID 14 (T): CA 61.940 61.940 62.033 -0.093 RESID 14 (T): CB 69.650 69.650 69.848 -0.198 RESID 14 (T): H 8.710 8.710 8.405 0.305 RESID 15 (L): N 124.800 124.800 124.848 -0.048 RESID 15 (L): HA 4.780 4.780 4.759 0.021 RESID 15 (L): C 174.670 174.670 175.144 -0.474 RESID 15 (L): CA 52.830 52.830 53.406 -0.576 RESID 15 (L): CB 47.070 47.070 46.607 0.463 RESID 15 (L): H 8.710 8.710 8.390 0.320 RESID 16 (E): N 122.160 122.160 121.409 0.751 RESID 16 (E): HA 4.917 4.917 5.351 -0.434 RESID 16 (E): C 175.860 175.860 175.935 -0.075 RESID 16 (E): CA 54.820 54.820 55.017 -0.197 RESID 16 (E): CB 29.450 29.450 31.417 -1.967 RESID 16 (E): H 8.140 8.140 8.574 -0.434 RESID 17 (V): N 117.210 117.210 119.048 -1.838 RESID 17 (V): HA 4.714 4.714 4.585 0.129 RESID 17 (V): C 174.160 174.160 174.808 -0.648 RESID 17 (V): CA 58.430 58.430 58.669 -0.239 RESID 17 (V): CB 36.400 36.400 35.280 1.120 RESID 17 (V): H 8.900 8.900 8.810 0.090 RESID 18 (E): N 118.990 118.990 119.946 -0.956 RESID 18 (E): HA 5.079 5.079 4.718 0.361 RESID 18 (E): C 176.160 176.160 175.564 0.596 RESID 18 (E): CA 52.720 52.720 53.186 -0.466 RESID 18 (E): CB 30.310 30.310 29.405 0.904 RESID 18 (E): H 8.640 8.640 8.948 -0.308 RESID 19 (P): HA 4.141 4.141 4.380 -0.239 RESID 19 (P): C 175.310 175.310 177.366 -2.056 RESID 19 (P): CA 65.470 65.470 65.117 0.353 RESID 19 (P): CB 31.950 31.950 32.043 -0.093 RESID 20 (S): N 103.400 103.400 109.542 -6.142 RESID 20 (S): HA 4.370 4.370 4.373 -0.003 RESID 20 (S): C 174.660 174.660 174.775 -0.115 RESID 20 (S): CA 57.400 57.400 58.517 -1.117 RESID 20 (S): CB 63.370 63.370 63.043 0.327 RESID 20 (S): H 7.040 7.040 7.967 -0.927 RESID 21 (D): N 123.480 123.480 124.148 -0.668 RESID 21 (D): HA 4.695 4.695 4.687 0.008 RESID 21 (D): C 176.360 176.360 176.014 0.346 RESID 21 (D): CA 55.700 55.700 55.216 0.484 RESID 21 (D): CB 40.800 40.800 41.330 -0.530 RESID 21 (D): H 8.030 8.030 8.137 -0.107 RESID 22 (T): N 108.800 108.800 109.445 -0.645 RESID 22 (T): HA 4.920 4.920 4.863 0.057 RESID 22 (T): C 176.750 176.750 176.149 0.601 RESID 22 (T): CA 59.690 59.690 61.385 -1.695 RESID 22 (T): CB 71.200 71.200 70.121 1.079 RESID 22 (T): H 7.900 7.900 8.234 -0.334 RESID 23 (I): N 121.190 121.190 122.486 -1.296 RESID 23 (I): HA 3.657 3.657 3.837 -0.180 RESID 23 (I): C 179.040 179.040 177.667 1.373 RESID 23 (I): CA 62.260 62.260 62.218 0.042 RESID 23 (I): CB 34.350 34.350 36.375 -2.025 RESID 23 (I): H 8.560 8.560 9.149 -0.589 RESID 24 (E): N 120.830 120.830 121.918 -1.088 RESID 24 (E): HA 3.917 3.917 3.880 0.037 RESID 24 (E): C 178.640 178.640 178.382 0.258 RESID 24 (E): CA 60.220 60.220 60.141 0.079 RESID 24 (E): CB 28.280 28.280 29.554 -1.274 RESID 24 (E): H 9.760 9.760 8.586 1.174 RESID 25 (N): N 120.570 120.570 117.984 2.586 RESID 25 (N): HA 4.525 4.525 4.467 0.058 RESID 25 (N): C 178.380 178.380 177.928 0.452 RESID 25 (N): CA 56.060 56.060 55.996 0.064 RESID 25 (N): CB 38.450 38.450 38.142 0.308 RESID 25 (N): H 7.920 7.920 7.844 0.076 RESID 26 (V): N 121.710 121.710 120.430 1.280 RESID 26 (V): HA 3.397 3.397 3.517 -0.120 RESID 26 (V): C 177.950 177.950 177.812 0.138 RESID 26 (V): CA 67.660 67.660 66.980 0.681 RESID 26 (V): CB 30.840 30.840 31.372 -0.532 RESID 26 (V): H 8.070 8.070 8.014 0.056 RESID 27 (K): N 118.860 118.860 120.343 -1.483 RESID 27 (K): HA 4.580 4.580 4.107 0.473 RESID 27 (K): C 180.550 180.550 179.277 1.273 RESID 27 (K): CA 59.250 59.250 59.688 -0.438 RESID 27 (K): CB 33.730 33.730 32.260 1.470 RESID 27 (K): H 8.560 8.560 8.097 0.463 RESID 28 (A): N 123.440 123.440 121.673 1.767 RESID 28 (A): HA 4.160 4.160 4.007 0.153 RESID 28 (A): C 180.300 180.300 179.201 1.099 RESID 28 (A): CA 55.370 55.370 55.136 0.234 RESID 28 (A): CB 17.710 17.710 18.332 -0.622 RESID 28 (A): H 8.060 8.060 8.670 -0.610 RESID 29 (K): N 119.940 119.940 119.045 0.895 RESID 29 (K): HA 4.207 4.207 3.988 0.219 RESID 29 (K): C 180.320 180.320 179.111 1.209 RESID 29 (K): CA 59.650 59.650 59.488 0.162 RESID 29 (K): CB 33.290 33.290 32.302 0.988 RESID 29 (K): H 7.850 7.850 7.877 -0.027 RESID 30 (I): N 121.080 121.080 120.818 0.262 RESID 30 (I): HA 3.507 3.507 3.615 -0.108 RESID 30 (I): C 178.310 178.310 177.533 0.777 RESID 30 (I): CA 66.150 66.150 65.311 0.839 RESID 30 (I): CB 36.800 36.800 37.569 -0.769 RESID 30 (I): H 8.280 8.280 8.323 -0.043 RESID 31 (Q): N 123.490 123.490 121.034 2.456 RESID 31 (Q): HA 3.829 3.829 4.142 -0.313 RESID 31 (Q): C 178.890 178.890 178.151 0.739 RESID 31 (Q): CA 60.000 60.000 59.163 0.836 RESID 31 (Q): CB 27.720 27.720 28.363 -0.643 RESID 31 (Q): H 8.580 8.580 7.985 0.595 RESID 32 (D): N 119.360 119.360 118.443 0.917 RESID 32 (D): HA 4.354 4.354 4.410 -0.056 RESID 32 (D): C 177.250 177.250 178.311 -1.061 RESID 32 (D): CA 57.190 57.190 56.722 0.467 RESID 32 (D): CB 40.580 40.580 40.959 -0.379 RESID 32 (D): H 8.010 8.010 7.938 0.072 RESID 33 (K): N 115.130 115.130 118.466 -3.336 RESID 33 (K): HA 4.337 4.337 4.212 0.125 RESID 33 (K): C 177.870 177.870 177.934 -0.064 RESID 33 (K): CA 58.050 58.050 58.006 0.044 RESID 33 (K): CB 34.170 34.170 33.264 0.905 RESID 33 (K): H 7.430 7.430 7.551 -0.121 RESID 34 (E): N 113.870 113.870 114.699 -0.829 RESID 34 (E): HA 4.625 4.625 4.446 0.179 RESID 34 (E): C 177.840 177.840 176.822 1.018 RESID 34 (E): CA 55.170 55.170 55.641 -0.471 RESID 34 (E): CB 32.660 32.660 31.535 1.125 RESID 34 (E): H 8.740 8.740 8.415 0.325 RESID 35 (G): N 108.650 108.650 107.639 1.011 RESID 35 (G): C 173.960 173.960 174.705 -0.745 RESID 35 (G): CA 46.080 46.080 45.451 0.629 RESID 35 (G): H 8.530 8.530 7.831 0.699 RESID 36 (I): N 119.880 119.880 122.678 -2.798 RESID 36 (I): HA 4.445 4.445 4.367 0.078 RESID 36 (I): C 173.590 173.590 174.432 -0.842 RESID 36 (I): CA 57.750 57.750 57.922 -0.172 RESID 36 (I): CB 40.580 40.580 39.159 1.421 RESID 36 (I): H 6.150 6.150 7.576 -1.426 RESID 37 (P): HA 4.634 4.634 4.634 0.000 RESID 37 (P): C 176.940 176.940 176.137 0.803 RESID 37 (P): CA 61.660 61.660 61.417 0.243 RESID 37 (P): CB 31.850 31.850 31.024 0.826 RESID 38 (P): HA 4.117 4.117 4.155 -0.038 RESID 38 (P): C 178.320 178.320 178.034 0.286 RESID 38 (P): CA 66.260 66.260 65.597 0.663 RESID 38 (P): CB 32.890 32.890 31.800 1.090 RESID 39 (D): N 113.380 113.380 114.398 -1.018 RESID 39 (D): HA 4.430 4.430 4.453 -0.023 RESID 39 (D): C 177.090 177.090 176.579 0.511 RESID 39 (D): CA 55.640 55.640 55.987 -0.347 RESID 39 (D): CB 39.540 39.540 40.534 -0.994 RESID 39 (D): H 8.550 8.550 8.472 0.078 RESID 40 (Q): N 116.780 116.780 116.573 0.207 RESID 40 (Q): HA 4.464 4.464 4.270 0.194 RESID 40 (Q): C 175.380 175.380 175.297 0.083 RESID 40 (Q): CA 55.640 55.640 56.131 -0.491 RESID 40 (Q): CB 30.140 30.140 29.322 0.818 RESID 40 (Q): H 7.820 7.820 7.803 0.017 RESID 41 (Q): N 117.720 117.720 118.752 -1.032 RESID 41 (Q): HA 4.244 4.244 4.525 -0.281 RESID 41 (Q): C 176.300 176.300 175.463 0.837 RESID 41 (Q): CA 56.470 56.470 55.854 0.616 RESID 41 (Q): CB 31.650 31.650 29.890 1.760 RESID 41 (Q): H 7.480 7.480 7.143 0.337 RESID 42 (R): N 122.680 122.680 125.336 -2.656 RESID 42 (R): HA 4.500 4.500 4.634 -0.134 RESID 42 (R): C 174.050 174.050 173.678 0.372 RESID 42 (R): CA 55.050 55.050 54.828 0.222 RESID 42 (R): CB 31.750 31.750 32.952 -1.202 RESID 42 (R): H 8.530 8.530 8.772 -0.242 RESID 43 (L): N 124.040 124.040 128.496 -4.456 RESID 43 (L): C 175.290 175.290 174.955 0.335 RESID 43 (L): CA 52.980 52.980 54.001 -1.021 RESID 43 (L): CB 45.790 45.790 44.732 1.058 RESID 43 (L): H 8.820 8.820 8.792 0.028 RESID 44 (I): N 121.920 121.920 120.341 1.579 RESID 44 (I): HA 4.992 4.992 5.034 -0.042 RESID 44 (I): C 176.060 176.060 173.341 2.719 RESID 44 (I): CA 58.980 58.980 59.233 -0.253 RESID 44 (I): CB 41.420 41.420 41.745 -0.325 RESID 44 (I): H 9.030 9.030 8.800 0.230 RESID 45 (F): N 125.390 125.390 126.224 -0.834 RESID 45 (F): HA 5.045 5.045 5.107 -0.062 RESID 45 (F): C 174.470 174.470 175.037 -0.567 RESID 45 (F): CA 57.020 57.020 56.067 0.953 RESID 45 (F): CB 43.760 43.760 42.507 1.253 RESID 45 (F): H 8.830 8.830 8.112 0.718 RESID 46 (A): N 132.200 132.200 130.575 1.625 RESID 46 (A): HA 3.690 3.690 3.711 -0.021 RESID 46 (A): C 177.290 177.290 177.806 -0.516 RESID 46 (A): CA 52.540 52.540 52.354 0.186 RESID 46 (A): CB 16.570 16.570 16.223 0.347 RESID 46 (A): H 8.810 8.810 9.083 -0.273 RESID 47 (G): N 102.340 102.340 103.503 -1.163 RESID 47 (G): C 173.810 173.810 174.493 -0.683 RESID 47 (G): CA 45.350 45.350 45.752 -0.402 RESID 47 (G): H 8.130 8.130 8.749 -0.619 RESID 48 (K): N 121.570 121.570 121.388 0.182 RESID 48 (K): HA 4.622 4.622 4.566 0.056 RESID 48 (K): C 174.700 174.700 175.289 -0.589 RESID 48 (K): CA 54.550 54.550 53.887 0.663 RESID 48 (K): CB 34.530 34.530 33.433 1.097 RESID 48 (K): H 7.980 7.980 8.015 -0.035 RESID 49 (Q): N 122.410 122.410 125.527 -3.117 RESID 49 (Q): HA 4.560 4.560 4.117 0.443 RESID 49 (Q): C 175.670 175.670 175.192 0.478 RESID 49 (Q): CA 55.740 55.740 55.825 -0.085 RESID 49 (Q): CB 29.000 29.000 28.400 0.600 RESID 49 (Q): H 8.600 8.600 8.497 0.103 RESID 50 (L): N 125.520 125.520 127.324 -1.804 RESID 50 (L): HA 4.090 4.090 3.334 0.756 RESID 50 (L): C 176.660 176.660 176.915 -0.255 RESID 50 (L): CA 54.240 54.240 54.047 0.193 RESID 50 (L): CB 41.570 41.570 41.660 -0.090 RESID 50 (L): H 8.530 8.530 8.099 0.431 RESID 51 (E): N 122.940 122.940 123.724 -0.784 RESID 51 (E): HA 4.488 4.488 4.358 0.130 RESID 51 (E): C 175.870 175.870 176.724 -0.854 RESID 51 (E): CA 55.960 55.960 56.049 -0.089 RESID 51 (E): CB 31.570 31.570 31.055 0.515 RESID 51 (E): H 8.400 8.400 8.115 0.285 RESID 52 (D): N 120.030 120.030 124.129 -4.099 RESID 52 (D): HA 4.359 4.359 4.418 -0.059 RESID 52 (D): C 177.330 177.330 177.878 -0.548 RESID 52 (D): CA 56.960 56.960 57.954 -0.994 RESID 52 (D): CB 40.850 40.850 40.734 0.116 RESID 52 (D): H 8.160 8.160 8.866 -0.706 RESID 53 (G): N 106.660 106.660 104.946 1.714 RESID 53 (G): C 174.870 174.870 174.019 0.851 RESID 53 (G): CA 45.170 45.170 44.911 0.259 RESID 53 (G): H 9.390 9.390 8.472 0.918 RESID 54 (R): N 119.050 119.050 119.543 -0.493 RESID 54 (R): HA 4.695 4.695 4.746 -0.051 RESID 54 (R): C 175.350 175.350 175.265 0.085 RESID 54 (R): CA 54.390 54.390 53.629 0.761 RESID 54 (R): CB 32.650 32.650 33.903 -1.252 RESID 54 (R): H 7.460 7.460 7.456 0.004 RESID 55 (T): N 108.400 108.400 113.124 -4.724 RESID 55 (T): HA 5.240 5.240 4.911 0.329 RESID 55 (T): C 176.560 176.560 176.358 0.202 RESID 55 (T): CA 59.690 59.690 61.113 -1.423 RESID 55 (T): CB 72.260 72.260 70.377 1.883 RESID 55 (T): H 8.730 8.730 9.164 -0.434 RESID 56 (L): N 117.920 117.920 122.670 -4.750 RESID 56 (L): HA 4.060 4.060 3.826 0.234 RESID 56 (L): C 180.810 180.810 178.642 2.168 RESID 56 (L): CA 58.710 58.710 58.531 0.179 RESID 56 (L): CB 40.370 40.370 41.316 -0.945 RESID 56 (L): H 8.140 8.140 8.845 -0.705 RESID 57 (S): N 113.330 113.330 112.841 0.489 RESID 57 (S): HA 4.370 4.370 4.247 0.123 RESID 57 (S): C 178.310 178.310 176.602 1.708 RESID 57 (S): CA 61.080 61.080 61.650 -0.570 RESID 57 (S): CB 62.530 62.530 62.483 0.047 RESID 57 (S): H 8.470 8.470 8.505 -0.035 RESID 58 (D): N 124.190 124.190 122.414 1.776 RESID 58 (D): HA 4.296 4.296 4.316 -0.020 RESID 58 (D): C 177.400 177.400 176.891 0.509 RESID 58 (D): CA 57.180 57.180 56.871 0.309 RESID 58 (D): CB 40.100 40.100 40.623 -0.523 RESID 58 (D): H 7.930 7.930 7.903 0.027 RESID 59 (Y): N 115.510 115.510 115.448 0.062 RESID 59 (Y): HA 4.670 4.670 4.728 -0.058 RESID 59 (Y): C 174.700 174.700 174.874 -0.174 RESID 59 (Y): CA 58.250 58.250 56.611 1.639 RESID 59 (Y): CB 40.070 40.070 38.068 2.002 RESID 59 (Y): H 7.250 7.250 7.427 -0.177 RESID 60 (N): N 115.900 115.900 117.903 -2.003 RESID 60 (N): HA 4.355 4.355 4.294 0.061 RESID 60 (N): C 174.340 174.340 174.754 -0.414 RESID 60 (N): CA 54.120 54.120 54.215 -0.096 RESID 60 (N): CB 37.410 37.410 37.643 -0.233 RESID 60 (N): H 8.150 8.150 7.708 0.442 RESID 61 (I): N 118.600 118.600 119.637 -1.037 RESID 61 (I): HA 3.393 3.393 3.480 -0.087 RESID 61 (I): C 174.610 174.610 174.669 -0.059 RESID 61 (I): CA 62.420 62.420 61.811 0.609 RESID 61 (I): CB 36.740 36.740 37.232 -0.492 RESID 61 (I): H 7.250 7.250 8.019 -0.769 RESID 62 (Q): N 124.740 124.740 124.614 0.126 RESID 62 (Q): HA 4.506 4.506 4.771 -0.265 RESID 62 (Q): C 175.970 175.970 175.645 0.325 RESID 62 (Q): CA 53.660 53.660 53.226 0.434 RESID 62 (Q): CB 31.650 31.650 31.823 -0.173 RESID 62 (Q): H 7.610 7.610 7.927 -0.317 RESID 63 (K): N 120.300 120.300 121.886 -1.586 RESID 63 (K): HA 4.001 4.001 3.933 0.068 RESID 63 (K): C 175.810 175.810 176.767 -0.957 RESID 63 (K): CA 57.790 57.790 57.987 -0.197 RESID 63 (K): CB 32.650 32.650 31.563 1.087 RESID 63 (K): H 8.490 8.490 8.685 -0.195 RESID 64 (E): N 113.950 113.950 119.053 -5.103 RESID 64 (E): HA 3.465 3.465 4.129 -0.664 RESID 64 (E): C 175.250 175.250 175.817 -0.567 RESID 64 (E): CA 57.890 57.890 57.577 0.313 RESID 64 (E): CB 25.900 25.900 28.166 -2.266 RESID 64 (E): H 9.280 9.280 9.012 0.268 RESID 65 (S): N 114.730 114.730 115.041 -0.311 RESID 65 (S): HA 4.640 4.640 4.529 0.111 RESID 65 (S): C 172.160 172.160 174.272 -2.112 RESID 65 (S): CA 60.890 60.890 60.355 0.535 RESID 65 (S): CB 64.910 64.910 64.366 0.544 RESID 65 (S): H 7.670 7.670 7.597 0.073 RESID 66 (T): N 117.110 117.110 119.240 -2.130 RESID 66 (T): HA 5.270 5.270 5.123 0.147 RESID 66 (T): C 173.950 173.950 174.207 -0.257 RESID 66 (T): CA 62.340 62.340 61.671 0.669 RESID 66 (T): CB 70.080 70.080 70.687 -0.607 RESID 66 (T): H 8.730 8.730 8.377 0.353 RESID 67 (L): N 127.110 127.110 126.899 0.211 RESID 67 (L): HA 5.060 5.060 4.900 0.160 RESID 67 (L): C 175.770 175.770 175.594 0.176 RESID 67 (L): CA 53.900 53.900 53.974 -0.074 RESID 67 (L): CB 44.260 44.260 44.347 -0.088 RESID 67 (L): H 9.410 9.410 9.242 0.168 RESID 68 (H): N 118.380 118.380 118.533 -0.153 RESID 68 (H): HA 5.240 5.240 5.119 0.121 RESID 68 (H): C 173.150 173.150 174.305 -1.155 RESID 68 (H): CA 55.000 55.000 55.315 -0.315 RESID 68 (H): CB 30.530 30.530 31.288 -0.758 RESID 68 (H): H 9.230 9.230 9.216 0.014 RESID 69 (L): N 124.460 124.460 126.878 -2.418 RESID 69 (L): HA 5.190 5.190 5.039 0.151 RESID 69 (L): C 175.270 175.270 174.890 0.380 RESID 69 (L): CA 53.890 53.890 54.053 -0.163 RESID 69 (L): CB 44.380 44.380 43.590 0.790 RESID 69 (L): H 8.340 8.340 8.650 -0.310 RESID 70 (V): N 126.940 126.940 126.394 0.546 RESID 70 (V): HA 4.350 4.350 4.336 0.014 RESID 70 (V): C 174.000 174.000 174.585 -0.585 RESID 70 (V): CA 60.800 60.800 60.992 -0.192 RESID 70 (V): CB 34.910 34.910 34.384 0.526 RESID 70 (V): H 9.200 9.200 9.155 0.045 RESID 71 (L): N 123.130 123.130 124.642 -1.512 RESID 71 (L): HA 5.060 5.060 5.060 0.000 RESID 71 (L): C 177.830 177.830 177.038 0.792 RESID 71 (L): CA 53.940 53.940 52.837 1.103 RESID 71 (L): CB 42.850 42.850 42.602 0.248 RESID 71 (L): H 8.120 8.120 8.285 -0.165 RESID 72 (R): N 123.490 123.490 125.189 -1.699 RESID 72 (R): HA 4.301 4.301 4.382 -0.081 RESID 72 (R): C 175.350 175.350 175.800 -0.450 RESID 72 (R): CA 55.610 55.610 56.005 -0.395 RESID 72 (R): CB 31.350 31.350 30.416 0.934 RESID 72 (R): H 8.580 8.580 8.236 0.344 N HA C CA CB H RESID 3 (I): -2.685 -0.635 -1.213 0.350 0.363 -0.255 RESID 4 (F): -1.498 0.321 0.613 -0.647 -0.756 -0.113 RESID 5 (V): -1.586 -0.189 -0.530 -0.242 0.849 0.172 RESID 6 (K): -1.037 -0.140 0.351 -0.452 -0.544 -0.005 RESID 7 (T): -0.566 -0.137 0.833 0.568 -0.337 0.178 RESID 8 (L): 1.211 0.019 0.273 0.077 0.205 0.263 RESID 9 (T): -3.924 0.135 -0.116 -0.970 -0.061 -0.379 RESID 10 (G): -1.290 ----- 0.399 0.689 ----- 0.298 RESID 11 (K): 0.544 0.063 0.531 -0.272 -0.189 -0.359 RESID 12 (T): 0.291 -0.363 0.050 1.328 -0.251 0.463 RESID 13 (I): 3.537 -0.200 0.498 0.342 0.580 0.447 RESID 14 (T): -2.691 0.171 0.086 -0.093 -0.198 0.305 RESID 15 (L): -0.048 0.021 -0.474 -0.576 0.463 0.320 RESID 16 (E): 0.751 -0.434 -0.075 -0.197 -1.967 -0.434 RESID 17 (V): -1.838 0.129 -0.648 -0.239 1.120 0.090 RESID 18 (E): -0.956 0.361 0.596 -0.466 0.904 -0.308 RESID 19 (P): ----- -0.239 -2.056 0.353 -0.093 ----- RESID 20 (S): -6.142 -0.003 -0.115 -1.117 0.327 -0.927 RESID 21 (D): -0.668 0.008 0.346 0.484 -0.530 -0.107 RESID 22 (T): -0.645 0.057 0.601 -1.695 1.079 -0.334 RESID 23 (I): -1.296 -0.180 1.373 0.042 -2.025 -0.589 RESID 24 (E): -1.088 0.037 0.258 0.079 -1.274 1.174 RESID 25 (N): 2.586 0.058 0.452 0.064 0.308 0.076 RESID 26 (V): 1.280 -0.120 0.138 0.681 -0.532 0.056 RESID 27 (K): -1.483 0.473 1.273 -0.438 1.470 0.463 RESID 28 (A): 1.767 0.153 1.099 0.234 -0.622 -0.610 RESID 29 (K): 0.895 0.219 1.209 0.162 0.988 -0.027 RESID 30 (I): 0.262 -0.108 0.777 0.839 -0.769 -0.043 RESID 31 (Q): 2.456 -0.313 0.739 0.836 -0.643 0.595 RESID 32 (D): 0.917 -0.056 -1.061 0.467 -0.379 0.072 RESID 33 (K): -3.336 0.125 -0.064 0.044 0.905 -0.121 RESID 34 (E): -0.829 0.179 1.018 -0.471 1.125 0.325 RESID 35 (G): 1.011 ----- -0.745 0.629 ----- 0.699 RESID 36 (I): -2.798 0.078 -0.842 -0.172 1.421 -1.426 RESID 37 (P): ----- 0.000 0.803 0.243 0.826 ----- RESID 38 (P): ----- -0.038 0.286 0.663 1.090 ----- RESID 39 (D): -1.018 -0.023 0.511 -0.347 -0.994 0.078 RESID 40 (Q): 0.207 0.194 0.083 -0.491 0.818 0.017 RESID 41 (Q): -1.032 -0.281 0.837 0.616 1.760 0.337 RESID 42 (R): -2.656 -0.134 0.372 0.222 -1.202 -0.242 RESID 43 (L): -4.456 ----- 0.335 -1.021 1.058 0.028 RESID 44 (I): 1.579 -0.042 2.719 -0.253 -0.325 0.230 RESID 45 (F): -0.834 -0.062 -0.567 0.953 1.253 0.718 RESID 46 (A): 1.625 -0.021 -0.516 0.186 0.347 -0.273 RESID 47 (G): -1.163 ----- -0.683 -0.402 ----- -0.619 RESID 48 (K): 0.182 0.056 -0.589 0.663 1.097 -0.035 RESID 49 (Q): -3.117 0.443 0.478 -0.085 0.600 0.103 RESID 50 (L): -1.804 0.756 -0.255 0.193 -0.090 0.431 RESID 51 (E): -0.784 0.130 -0.854 -0.089 0.515 0.285 RESID 52 (D): -4.099 -0.059 -0.548 -0.994 0.116 -0.706 RESID 53 (G): 1.714 ----- 0.851 0.259 ----- 0.918 RESID 54 (R): -0.493 -0.051 0.085 0.761 -1.252 0.004 RESID 55 (T): -4.724 0.329 0.202 -1.423 1.883 -0.434 RESID 56 (L): -4.750 0.234 2.168 0.179 -0.945 -0.705 RESID 57 (S): 0.489 0.123 1.708 -0.570 0.047 -0.035 RESID 58 (D): 1.776 -0.020 0.509 0.309 -0.523 0.027 RESID 59 (Y): 0.062 -0.058 -0.174 1.639 2.002 -0.177 RESID 60 (N): -2.003 0.061 -0.414 -0.096 -0.233 0.442 RESID 61 (I): -1.037 -0.087 -0.059 0.609 -0.492 -0.769 RESID 62 (Q): 0.126 -0.265 0.325 0.434 -0.173 -0.317 RESID 63 (K): -1.586 0.068 -0.957 -0.197 1.087 -0.195 RESID 64 (E): -5.103 -0.664 -0.567 0.313 -2.266 0.268 RESID 65 (S): -0.311 0.111 -2.112 0.535 0.544 0.073 RESID 66 (T): -2.130 0.147 -0.257 0.669 -0.607 0.353 RESID 67 (L): 0.211 0.160 0.176 -0.074 -0.088 0.168 RESID 68 (H): -0.153 0.121 -1.155 -0.315 -0.758 0.014 RESID 69 (L): -2.418 0.151 0.380 -0.163 0.790 -0.310 RESID 70 (V): 0.546 0.014 -0.585 -0.192 0.526 0.045 RESID 71 (L): -1.512 0.000 0.792 1.103 0.248 -0.165 RESID 72 (R): -1.699 -0.081 -0.450 -0.395 0.934 0.344 DATA CS_STAT_INFO N RMS: 2.141 ppm Count: 68 Average Difference: 0.899 +/- 1.957 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 74 Average Difference: -0.043 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.851 ppm Count: 71 Average Difference: -0.136 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 0.612 ppm Count: 71 Average Difference: -0.057 +/- 0.613 ppm DATA CS_STAT_INFO CB RMS: 0.929 ppm Count: 67 Average Difference: -0.132 +/- 0.927 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 68 Average Difference: -0.006 +/- 0.440 ppm ############################################################################ For conformer 172: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.751 1.469 RESID 2 (Q): HA 5.249 5.249 5.308 -0.059 RESID 2 (Q): C 175.920 175.920 175.124 0.796 RESID 2 (Q): CA 55.080 55.080 54.858 0.223 RESID 2 (Q): CB 30.760 30.760 30.595 0.165 RESID 2 (Q): H 8.900 8.900 8.313 0.587 RESID 3 (I): N 115.340 115.340 117.635 -2.295 RESID 3 (I): HA 4.213 4.213 5.024 -0.811 RESID 3 (I): C 172.450 172.450 173.711 -1.261 RESID 3 (I): CA 59.570 59.570 59.187 0.383 RESID 3 (I): CB 42.210 42.210 41.962 0.248 RESID 3 (I): H 8.320 8.320 8.280 0.040 RESID 4 (F): N 118.110 118.110 120.102 -1.992 RESID 4 (F): HA 5.630 5.630 5.429 0.201 RESID 4 (F): C 175.320 175.320 175.551 -0.231 RESID 4 (F): CA 55.210 55.210 56.347 -1.137 RESID 4 (F): CB 41.480 41.480 41.264 0.216 RESID 4 (F): H 8.610 8.610 8.841 -0.231 RESID 5 (V): N 121.000 121.000 123.715 -2.715 RESID 5 (V): HA 4.725 4.725 4.515 0.210 RESID 5 (V): C 174.870 174.870 174.667 0.203 RESID 5 (V): CA 60.620 60.620 61.687 -1.067 RESID 5 (V): CB 34.230 34.230 33.076 1.154 RESID 5 (V): H 9.300 9.300 9.168 0.132 RESID 6 (K): N 127.520 127.520 127.055 0.465 RESID 6 (K): HA 5.367 5.367 5.452 -0.085 RESID 6 (K): C 177.140 177.140 176.927 0.213 RESID 6 (K): CA 54.520 54.520 53.843 0.677 RESID 6 (K): CB 35.050 35.050 34.281 0.769 RESID 6 (K): H 8.820 8.820 9.170 -0.350 RESID 7 (T): N 115.400 115.400 115.992 -0.592 RESID 7 (T): HA 4.970 4.970 4.629 0.341 RESID 7 (T): C 176.910 176.910 177.173 -0.263 RESID 7 (T): CA 60.470 60.470 61.052 -0.582 RESID 7 (T): CB 70.630 70.630 70.250 0.380 RESID 7 (T): H 8.730 8.730 8.644 0.086 RESID 8 (L): N 121.330 121.330 119.267 2.063 RESID 8 (L): HA 4.310 4.310 4.462 -0.152 RESID 8 (L): C 178.800 178.800 177.092 1.708 RESID 8 (L): CA 57.580 57.580 57.437 0.143 RESID 8 (L): CB 41.970 41.970 41.102 0.868 RESID 8 (L): H 9.100 9.100 8.413 0.687 RESID 9 (T): N 105.590 105.590 109.426 -3.836 RESID 9 (T): HA 4.428 4.428 4.393 0.035 RESID 9 (T): C 175.520 175.520 176.038 -0.518 RESID 9 (T): CA 61.400 61.400 61.597 -0.197 RESID 9 (T): CB 69.140 69.140 69.796 -0.656 RESID 9 (T): H 7.630 7.630 7.511 0.119 RESID 10 (G): N 108.890 108.890 111.001 -2.111 RESID 10 (G): C 174.070 174.070 173.903 0.167 RESID 10 (G): CA 45.460 45.460 45.210 0.250 RESID 10 (G): H 7.810 7.810 8.073 -0.263 RESID 11 (K): N 121.600 121.600 122.839 -1.239 RESID 11 (K): HA 4.361 4.361 4.402 -0.041 RESID 11 (K): C 175.940 175.940 175.757 0.183 RESID 11 (K): CA 56.280 56.280 55.771 0.509 RESID 11 (K): CB 33.200 33.200 33.135 0.065 RESID 11 (K): H 7.280 7.280 7.573 -0.293 RESID 12 (T): N 120.440 120.440 123.342 -2.902 RESID 12 (T): HA 5.046 5.046 4.997 0.049 RESID 12 (T): C 174.320 174.320 174.527 -0.207 RESID 12 (T): CA 62.390 62.390 62.277 0.113 RESID 12 (T): CB 69.910 69.910 69.656 0.255 RESID 12 (T): H 8.650 8.650 8.572 0.078 RESID 13 (I): N 127.110 127.110 128.040 -0.930 RESID 13 (I): HA 4.544 4.544 4.564 -0.020 RESID 13 (I): C 175.220 175.220 174.985 0.235 RESID 13 (I): CA 59.980 59.980 60.585 -0.605 RESID 13 (I): CB 40.950 40.950 41.056 -0.106 RESID 13 (I): H 9.450 9.450 9.053 0.397 RESID 14 (T): N 121.520 121.520 122.103 -0.583 RESID 14 (T): HA 4.964 4.964 4.721 0.242 RESID 14 (T): C 173.790 173.790 173.917 -0.127 RESID 14 (T): CA 61.940 61.940 61.801 0.139 RESID 14 (T): CB 69.650 69.650 69.491 0.159 RESID 14 (T): H 8.710 8.710 8.246 0.464 RESID 15 (L): N 124.800 124.800 127.181 -2.381 RESID 15 (L): HA 4.780 4.780 4.668 0.112 RESID 15 (L): C 174.670 174.670 174.530 0.140 RESID 15 (L): CA 52.830 52.830 53.988 -1.158 RESID 15 (L): CB 47.070 47.070 46.691 0.379 RESID 15 (L): H 8.710 8.710 8.315 0.395 RESID 16 (E): N 122.160 122.160 123.277 -1.117 RESID 16 (E): HA 4.917 4.917 5.137 -0.220 RESID 16 (E): C 175.860 175.860 176.501 -0.641 RESID 16 (E): CA 54.820 54.820 55.133 -0.313 RESID 16 (E): CB 29.450 29.450 30.157 -0.707 RESID 16 (E): H 8.140 8.140 8.534 -0.394 RESID 17 (V): N 117.210 117.210 119.340 -2.130 RESID 17 (V): HA 4.714 4.714 5.053 -0.339 RESID 17 (V): C 174.160 174.160 175.388 -1.228 RESID 17 (V): CA 58.430 58.430 58.526 -0.096 RESID 17 (V): CB 36.400 36.400 34.982 1.418 RESID 17 (V): H 8.900 8.900 8.953 -0.053 RESID 18 (E): N 118.990 118.990 120.670 -1.680 RESID 18 (E): HA 5.079 5.079 4.874 0.205 RESID 18 (E): C 176.160 176.160 175.594 0.566 RESID 18 (E): CA 52.720 52.720 52.206 0.514 RESID 18 (E): CB 30.310 30.310 30.237 0.073 RESID 18 (E): H 8.640 8.640 8.656 -0.016 RESID 19 (P): HA 4.141 4.141 4.277 -0.136 RESID 19 (P): C 175.310 175.310 177.685 -2.375 RESID 19 (P): CA 65.470 65.470 65.625 -0.155 RESID 19 (P): CB 31.950 31.950 32.109 -0.159 RESID 20 (S): N 103.400 103.400 110.224 -6.824 RESID 20 (S): HA 4.370 4.370 4.274 0.096 RESID 20 (S): C 174.660 174.660 174.636 0.024 RESID 20 (S): CA 57.400 57.400 58.980 -1.581 RESID 20 (S): CB 63.370 63.370 62.694 0.676 RESID 20 (S): H 7.040 7.040 8.017 -0.977 RESID 21 (D): N 123.480 123.480 124.709 -1.229 RESID 21 (D): HA 4.695 4.695 4.703 -0.008 RESID 21 (D): C 176.360 176.360 175.921 0.439 RESID 21 (D): CA 55.700 55.700 55.388 0.312 RESID 21 (D): CB 40.800 40.800 41.582 -0.782 RESID 21 (D): H 8.030 8.030 8.163 -0.133 RESID 22 (T): N 108.800 108.800 112.978 -4.178 RESID 22 (T): HA 4.920 4.920 4.926 -0.006 RESID 22 (T): C 176.750 176.750 176.083 0.667 RESID 22 (T): CA 59.690 59.690 60.545 -0.855 RESID 22 (T): CB 71.200 71.200 70.684 0.516 RESID 22 (T): H 7.900 7.900 8.252 -0.352 RESID 23 (I): N 121.190 121.190 122.057 -0.867 RESID 23 (I): HA 3.657 3.657 3.798 -0.141 RESID 23 (I): C 179.040 179.040 177.823 1.217 RESID 23 (I): CA 62.260 62.260 62.757 -0.497 RESID 23 (I): CB 34.350 34.350 36.241 -1.891 RESID 23 (I): H 8.560 8.560 8.694 -0.134 RESID 24 (E): N 120.830 120.830 121.064 -0.234 RESID 24 (E): HA 3.917 3.917 3.888 0.029 RESID 24 (E): C 178.640 178.640 178.650 -0.010 RESID 24 (E): CA 60.220 60.220 60.081 0.139 RESID 24 (E): CB 28.280 28.280 29.470 -1.190 RESID 24 (E): H 9.760 9.760 8.140 1.620 RESID 25 (N): N 120.570 120.570 117.691 2.879 RESID 25 (N): HA 4.525 4.525 4.590 -0.065 RESID 25 (N): C 178.380 178.380 177.997 0.383 RESID 25 (N): CA 56.060 56.060 55.526 0.534 RESID 25 (N): CB 38.450 38.450 38.480 -0.030 RESID 25 (N): H 7.920 7.920 7.537 0.383 RESID 26 (V): N 121.710 121.710 121.423 0.287 RESID 26 (V): HA 3.397 3.397 3.504 -0.107 RESID 26 (V): C 177.950 177.950 177.690 0.260 RESID 26 (V): CA 67.660 67.660 67.288 0.372 RESID 26 (V): CB 30.840 30.840 31.435 -0.595 RESID 26 (V): H 8.070 8.070 8.590 -0.520 RESID 27 (K): N 118.860 118.860 119.155 -0.295 RESID 27 (K): HA 4.580 4.580 4.282 0.298 RESID 27 (K): C 180.550 180.550 179.010 1.540 RESID 27 (K): CA 59.250 59.250 59.437 -0.187 RESID 27 (K): CB 33.730 33.730 32.258 1.472 RESID 27 (K): H 8.560 8.560 8.103 0.457 RESID 28 (A): N 123.440 123.440 122.388 1.052 RESID 28 (A): HA 4.160 4.160 4.168 -0.008 RESID 28 (A): C 180.300 180.300 179.329 0.971 RESID 28 (A): CA 55.370 55.370 54.858 0.512 RESID 28 (A): CB 17.710 17.710 18.477 -0.767 RESID 28 (A): H 8.060 8.060 7.938 0.122 RESID 29 (K): N 119.940 119.940 119.304 0.636 RESID 29 (K): HA 4.207 4.207 4.007 0.200 RESID 29 (K): C 180.320 180.320 179.118 1.202 RESID 29 (K): CA 59.650 59.650 59.277 0.373 RESID 29 (K): CB 33.290 33.290 32.375 0.915 RESID 29 (K): H 7.850 7.850 7.838 0.012 RESID 30 (I): N 121.080 121.080 120.323 0.757 RESID 30 (I): HA 3.507 3.507 3.648 -0.141 RESID 30 (I): C 178.310 178.310 177.098 1.212 RESID 30 (I): CA 66.150 66.150 65.422 0.728 RESID 30 (I): CB 36.800 36.800 37.951 -1.151 RESID 30 (I): H 8.280 8.280 8.341 -0.061 RESID 31 (Q): N 123.490 123.490 121.534 1.956 RESID 31 (Q): HA 3.829 3.829 4.018 -0.189 RESID 31 (Q): C 178.890 178.890 178.087 0.803 RESID 31 (Q): CA 60.000 60.000 59.322 0.678 RESID 31 (Q): CB 27.720 27.720 28.483 -0.763 RESID 31 (Q): H 8.580 8.580 8.022 0.558 RESID 32 (D): N 119.360 119.360 118.191 1.169 RESID 32 (D): HA 4.354 4.354 4.397 -0.043 RESID 32 (D): C 177.250 177.250 177.320 -0.070 RESID 32 (D): CA 57.190 57.190 56.517 0.673 RESID 32 (D): CB 40.580 40.580 40.592 -0.012 RESID 32 (D): H 8.010 8.010 7.983 0.027 RESID 33 (K): N 115.130 115.130 118.439 -3.309 RESID 33 (K): HA 4.337 4.337 4.381 -0.044 RESID 33 (K): C 177.870 177.870 178.315 -0.445 RESID 33 (K): CA 58.050 58.050 57.551 0.499 RESID 33 (K): CB 34.170 34.170 33.373 0.797 RESID 33 (K): H 7.430 7.430 7.495 -0.065 RESID 34 (E): N 113.870 113.870 115.653 -1.783 RESID 34 (E): HA 4.625 4.625 4.409 0.216 RESID 34 (E): C 177.840 177.840 177.704 0.136 RESID 34 (E): CA 55.170 55.170 56.179 -1.009 RESID 34 (E): CB 32.660 32.660 31.493 1.167 RESID 34 (E): H 8.740 8.740 8.112 0.628 RESID 35 (G): N 108.650 108.650 108.980 -0.330 RESID 35 (G): C 173.960 173.960 174.211 -0.251 RESID 35 (G): CA 46.080 46.080 45.355 0.725 RESID 35 (G): H 8.530 8.530 8.539 -0.009 RESID 36 (I): N 119.880 119.880 118.053 1.827 RESID 36 (I): HA 4.445 4.445 4.572 -0.127 RESID 36 (I): C 173.590 173.590 173.691 -0.101 RESID 36 (I): CA 57.750 57.750 57.594 0.156 RESID 36 (I): CB 40.580 40.580 38.556 2.024 RESID 36 (I): H 6.150 6.150 7.525 -1.375 RESID 37 (P): HA 4.634 4.634 4.576 0.058 RESID 37 (P): C 176.940 176.940 176.128 0.812 RESID 37 (P): CA 61.660 61.660 62.005 -0.345 RESID 37 (P): CB 31.850 31.850 30.794 1.056 RESID 38 (P): HA 4.117 4.117 4.156 -0.039 RESID 38 (P): C 178.320 178.320 178.720 -0.400 RESID 38 (P): CA 66.260 66.260 66.020 0.240 RESID 38 (P): CB 32.890 32.890 31.877 1.013 RESID 39 (D): N 113.380 113.380 115.582 -2.202 RESID 39 (D): HA 4.430 4.430 4.370 0.060 RESID 39 (D): C 177.090 177.090 178.158 -1.068 RESID 39 (D): CA 55.640 55.640 56.618 -0.979 RESID 39 (D): CB 39.540 39.540 40.385 -0.845 RESID 39 (D): H 8.550 8.550 8.632 -0.082 RESID 40 (Q): N 116.780 116.780 117.456 -0.676 RESID 40 (Q): HA 4.464 4.464 4.083 0.381 RESID 40 (Q): C 175.380 175.380 176.661 -1.281 RESID 40 (Q): CA 55.640 55.640 57.160 -1.520 RESID 40 (Q): CB 30.140 30.140 28.720 1.420 RESID 40 (Q): H 7.820 7.820 7.816 0.004 RESID 41 (Q): N 117.720 117.720 118.596 -0.876 RESID 41 (Q): HA 4.244 4.244 4.782 -0.538 RESID 41 (Q): C 176.300 176.300 175.203 1.097 RESID 41 (Q): CA 56.470 56.470 55.513 0.957 RESID 41 (Q): CB 31.650 31.650 30.423 1.227 RESID 41 (Q): H 7.480 7.480 7.996 -0.516 RESID 42 (R): N 122.680 122.680 122.531 0.149 RESID 42 (R): HA 4.500 4.500 4.692 -0.192 RESID 42 (R): C 174.050 174.050 174.380 -0.330 RESID 42 (R): CA 55.050 55.050 55.015 0.035 RESID 42 (R): CB 31.750 31.750 33.005 -1.255 RESID 42 (R): H 8.530 8.530 8.240 0.290 RESID 43 (L): N 124.040 124.040 125.995 -1.955 RESID 43 (L): C 175.290 175.290 175.723 -0.433 RESID 43 (L): CA 52.980 52.980 54.039 -1.059 RESID 43 (L): CB 45.790 45.790 44.042 1.748 RESID 43 (L): H 8.820 8.820 8.825 -0.005 RESID 44 (I): N 121.920 121.920 122.178 -0.258 RESID 44 (I): HA 4.992 4.992 4.924 0.068 RESID 44 (I): C 176.060 176.060 174.308 1.752 RESID 44 (I): CA 58.980 58.980 60.032 -1.052 RESID 44 (I): CB 41.420 41.420 41.627 -0.207 RESID 44 (I): H 9.030 9.030 9.102 -0.072 RESID 45 (F): N 125.390 125.390 127.631 -2.241 RESID 45 (F): HA 5.045 5.045 5.032 0.013 RESID 45 (F): C 174.470 174.470 174.977 -0.507 RESID 45 (F): CA 57.020 57.020 56.220 0.800 RESID 45 (F): CB 43.760 43.760 42.667 1.093 RESID 45 (F): H 8.830 8.830 8.722 0.108 RESID 46 (A): N 132.200 132.200 129.246 2.954 RESID 46 (A): HA 3.690 3.690 3.638 0.052 RESID 46 (A): C 177.290 177.290 177.618 -0.328 RESID 46 (A): CA 52.540 52.540 52.324 0.216 RESID 46 (A): CB 16.570 16.570 16.159 0.411 RESID 46 (A): H 8.810 8.810 8.729 0.081 RESID 47 (G): N 102.340 102.340 104.060 -1.720 RESID 47 (G): C 173.810 173.810 174.271 -0.461 RESID 47 (G): CA 45.350 45.350 44.920 0.430 RESID 47 (G): H 8.130 8.130 8.361 -0.231 RESID 48 (K): N 121.570 121.570 120.432 1.138 RESID 48 (K): HA 4.622 4.622 4.557 0.065 RESID 48 (K): C 174.700 174.700 174.654 0.046 RESID 48 (K): CA 54.550 54.550 54.463 0.087 RESID 48 (K): CB 34.530 34.530 34.981 -0.451 RESID 48 (K): H 7.980 7.980 8.182 -0.202 RESID 49 (Q): N 122.410 122.410 125.745 -3.335 RESID 49 (Q): HA 4.560 4.560 4.441 0.119 RESID 49 (Q): C 175.670 175.670 175.710 -0.040 RESID 49 (Q): CA 55.740 55.740 56.346 -0.606 RESID 49 (Q): CB 29.000 29.000 29.370 -0.370 RESID 49 (Q): H 8.600 8.600 8.610 -0.010 RESID 50 (L): N 125.520 125.520 129.369 -3.849 RESID 50 (L): HA 4.090 4.090 4.210 -0.120 RESID 50 (L): C 176.660 176.660 176.498 0.162 RESID 50 (L): CA 54.240 54.240 54.812 -0.572 RESID 50 (L): CB 41.570 41.570 42.127 -0.556 RESID 50 (L): H 8.530 8.530 8.628 -0.098 RESID 51 (E): N 122.940 122.940 121.612 1.328 RESID 51 (E): HA 4.488 4.488 4.619 -0.131 RESID 51 (E): C 175.870 175.870 177.060 -1.190 RESID 51 (E): CA 55.960 55.960 55.203 0.757 RESID 51 (E): CB 31.570 31.570 31.867 -0.297 RESID 51 (E): H 8.400 8.400 8.315 0.085 RESID 52 (D): N 120.030 120.030 122.993 -2.963 RESID 52 (D): HA 4.359 4.359 4.424 -0.065 RESID 52 (D): C 177.330 177.330 177.807 -0.477 RESID 52 (D): CA 56.960 56.960 57.757 -0.797 RESID 52 (D): CB 40.850 40.850 40.711 0.139 RESID 52 (D): H 8.160 8.160 8.833 -0.673 RESID 53 (G): N 106.660 106.660 104.638 2.022 RESID 53 (G): C 174.870 174.870 174.026 0.844 RESID 53 (G): CA 45.170 45.170 44.624 0.546 RESID 53 (G): H 9.390 9.390 8.443 0.947 RESID 54 (R): N 119.050 119.050 120.605 -1.555 RESID 54 (R): HA 4.695 4.695 4.523 0.172 RESID 54 (R): C 175.350 175.350 175.606 -0.256 RESID 54 (R): CA 54.390 54.390 55.218 -0.828 RESID 54 (R): CB 32.650 32.650 32.479 0.171 RESID 54 (R): H 7.460 7.460 7.331 0.129 RESID 55 (T): N 108.400 108.400 110.623 -2.223 RESID 55 (T): HA 5.240 5.240 5.126 0.114 RESID 55 (T): C 176.560 176.560 176.195 0.365 RESID 55 (T): CA 59.690 59.690 59.570 0.120 RESID 55 (T): CB 72.260 72.260 71.245 1.015 RESID 55 (T): H 8.730 8.730 8.943 -0.213 RESID 56 (L): N 117.920 117.920 120.677 -2.757 RESID 56 (L): HA 4.060 4.060 3.990 0.070 RESID 56 (L): C 180.810 180.810 178.898 1.912 RESID 56 (L): CA 58.710 58.710 58.311 0.399 RESID 56 (L): CB 40.370 40.370 41.403 -1.033 RESID 56 (L): H 8.140 8.140 8.404 -0.264 RESID 57 (S): N 113.330 113.330 114.903 -1.573 RESID 57 (S): HA 4.370 4.370 4.194 0.176 RESID 57 (S): C 178.310 178.310 176.789 1.521 RESID 57 (S): CA 61.080 61.080 61.830 -0.750 RESID 57 (S): CB 62.530 62.530 62.772 -0.242 RESID 57 (S): H 8.470 8.470 8.320 0.150 RESID 58 (D): N 124.190 124.190 122.385 1.805 RESID 58 (D): HA 4.296 4.296 4.334 -0.038 RESID 58 (D): C 177.400 177.400 176.943 0.457 RESID 58 (D): CA 57.180 57.180 56.330 0.850 RESID 58 (D): CB 40.100 40.100 40.325 -0.225 RESID 58 (D): H 7.930 7.930 7.649 0.281 RESID 59 (Y): N 115.510 115.510 115.608 -0.098 RESID 59 (Y): HA 4.670 4.670 4.466 0.204 RESID 59 (Y): C 174.700 174.700 175.097 -0.397 RESID 59 (Y): CA 58.250 58.250 57.166 1.084 RESID 59 (Y): CB 40.070 40.070 38.174 1.896 RESID 59 (Y): H 7.250 7.250 7.244 0.006 RESID 60 (N): N 115.900 115.900 116.171 -0.271 RESID 60 (N): HA 4.355 4.355 4.364 -0.009 RESID 60 (N): C 174.340 174.340 174.515 -0.175 RESID 60 (N): CA 54.120 54.120 53.947 0.173 RESID 60 (N): CB 37.410 37.410 37.377 0.033 RESID 60 (N): H 8.150 8.150 7.563 0.587 RESID 61 (I): N 118.600 118.600 118.656 -0.056 RESID 61 (I): HA 3.393 3.393 3.829 -0.436 RESID 61 (I): C 174.610 174.610 175.012 -0.402 RESID 61 (I): CA 62.420 62.420 61.927 0.493 RESID 61 (I): CB 36.740 36.740 38.205 -1.465 RESID 61 (I): H 7.250 7.250 8.043 -0.793 RESID 62 (Q): N 124.740 124.740 126.034 -1.294 RESID 62 (Q): HA 4.506 4.506 4.669 -0.163 RESID 62 (Q): C 175.970 175.970 174.259 1.711 RESID 62 (Q): CA 53.660 53.660 53.079 0.581 RESID 62 (Q): CB 31.650 31.650 33.169 -1.519 RESID 62 (Q): H 7.610 7.610 8.342 -0.732 RESID 63 (K): N 120.300 120.300 121.236 -0.936 RESID 63 (K): HA 4.001 4.001 4.172 -0.171 RESID 63 (K): C 175.810 175.810 176.962 -1.152 RESID 63 (K): CA 57.790 57.790 57.836 -0.046 RESID 63 (K): CB 32.650 32.650 32.430 0.220 RESID 63 (K): H 8.490 8.490 8.504 -0.014 RESID 64 (E): N 113.950 113.950 119.515 -5.565 RESID 64 (E): HA 3.465 3.465 4.092 -0.627 RESID 64 (E): C 175.250 175.250 175.390 -0.140 RESID 64 (E): CA 57.890 57.890 57.519 0.371 RESID 64 (E): CB 25.900 25.900 29.206 -3.306 RESID 64 (E): H 9.280 9.280 8.877 0.403 RESID 65 (S): N 114.730 114.730 115.409 -0.679 RESID 65 (S): HA 4.640 4.640 4.571 0.069 RESID 65 (S): C 172.160 172.160 173.751 -1.591 RESID 65 (S): CA 60.890 60.890 60.475 0.415 RESID 65 (S): CB 64.910 64.910 64.064 0.847 RESID 65 (S): H 7.670 7.670 7.735 -0.065 RESID 66 (T): N 117.110 117.110 119.711 -2.601 RESID 66 (T): HA 5.270 5.270 5.236 0.034 RESID 66 (T): C 173.950 173.950 173.771 0.179 RESID 66 (T): CA 62.340 62.340 62.122 0.218 RESID 66 (T): CB 70.080 70.080 70.008 0.072 RESID 66 (T): H 8.730 8.730 8.245 0.485 RESID 67 (L): N 127.110 127.110 126.695 0.415 RESID 67 (L): HA 5.060 5.060 4.925 0.135 RESID 67 (L): C 175.770 175.770 175.543 0.227 RESID 67 (L): CA 53.900 53.900 53.817 0.083 RESID 67 (L): CB 44.260 44.260 44.161 0.099 RESID 67 (L): H 9.410 9.410 9.329 0.081 RESID 68 (H): N 118.380 118.380 122.920 -4.540 RESID 68 (H): HA 5.240 5.240 5.372 -0.132 RESID 68 (H): C 173.150 173.150 173.587 -0.437 RESID 68 (H): CA 55.000 55.000 54.164 0.836 RESID 68 (H): CB 30.530 30.530 32.161 -1.631 RESID 68 (H): H 9.230 9.230 9.204 0.026 RESID 69 (L): N 124.460 124.460 128.906 -4.446 RESID 69 (L): HA 5.190 5.190 5.149 0.041 RESID 69 (L): C 175.270 175.270 174.010 1.260 RESID 69 (L): CA 53.890 53.890 53.101 0.789 RESID 69 (L): CB 44.380 44.380 45.670 -1.290 RESID 69 (L): H 8.340 8.340 8.297 0.043 RESID 70 (V): N 126.940 126.940 125.564 1.376 RESID 70 (V): HA 4.350 4.350 4.360 -0.010 RESID 70 (V): C 174.000 174.000 174.554 -0.554 RESID 70 (V): CA 60.800 60.800 60.756 0.044 RESID 70 (V): CB 34.910 34.910 33.745 1.165 RESID 70 (V): H 9.200 9.200 8.851 0.349 RESID 71 (L): N 123.130 123.130 122.982 0.148 RESID 71 (L): HA 5.060 5.060 5.044 0.016 RESID 71 (L): C 177.830 177.830 177.583 0.247 RESID 71 (L): CA 53.940 53.940 52.352 1.588 RESID 71 (L): CB 42.850 42.850 43.393 -0.543 RESID 71 (L): H 8.120 8.120 8.338 -0.218 RESID 72 (R): N 123.490 123.490 121.375 2.115 RESID 72 (R): HA 4.301 4.301 4.107 0.194 RESID 72 (R): C 175.350 175.350 176.740 -1.390 RESID 72 (R): CA 55.610 55.610 57.087 -1.477 RESID 72 (R): CB 31.350 31.350 30.371 0.979 RESID 72 (R): H 8.580 8.580 8.103 0.477 N HA C CA CB H RESID 3 (I): -2.295 -0.811 -1.261 0.383 0.248 0.040 RESID 4 (F): -1.992 0.201 -0.231 -1.137 0.216 -0.231 RESID 5 (V): -2.715 0.210 0.203 -1.067 1.154 0.132 RESID 6 (K): 0.465 -0.085 0.213 0.677 0.769 -0.350 RESID 7 (T): -0.592 0.341 -0.263 -0.582 0.380 0.086 RESID 8 (L): 2.063 -0.152 1.708 0.143 0.868 0.687 RESID 9 (T): -3.836 0.035 -0.518 -0.197 -0.656 0.119 RESID 10 (G): -2.111 ----- 0.167 0.250 ----- -0.263 RESID 11 (K): -1.239 -0.041 0.183 0.509 0.065 -0.293 RESID 12 (T): -2.902 0.049 -0.207 0.113 0.255 0.078 RESID 13 (I): -0.930 -0.020 0.235 -0.605 -0.106 0.397 RESID 14 (T): -0.583 0.242 -0.127 0.139 0.159 0.464 RESID 15 (L): -2.381 0.112 0.140 -1.158 0.379 0.395 RESID 16 (E): -1.117 -0.220 -0.641 -0.313 -0.707 -0.394 RESID 17 (V): -2.130 -0.339 -1.228 -0.096 1.418 -0.053 RESID 18 (E): -1.680 0.205 0.566 0.514 0.073 -0.016 RESID 19 (P): ----- -0.136 -2.375 -0.155 -0.159 ----- RESID 20 (S): -6.824 0.096 0.024 -1.581 0.676 -0.977 RESID 21 (D): -1.229 -0.008 0.439 0.312 -0.782 -0.133 RESID 22 (T): -4.178 -0.006 0.667 -0.855 0.516 -0.352 RESID 23 (I): -0.867 -0.141 1.217 -0.497 -1.891 -0.134 RESID 24 (E): -0.234 0.029 -0.010 0.139 -1.190 1.620 RESID 25 (N): 2.879 -0.065 0.383 0.534 -0.030 0.383 RESID 26 (V): 0.287 -0.107 0.260 0.372 -0.595 -0.520 RESID 27 (K): -0.295 0.298 1.540 -0.187 1.472 0.457 RESID 28 (A): 1.052 -0.008 0.971 0.512 -0.767 0.122 RESID 29 (K): 0.636 0.200 1.202 0.373 0.915 0.012 RESID 30 (I): 0.757 -0.141 1.212 0.728 -1.151 -0.061 RESID 31 (Q): 1.956 -0.189 0.803 0.678 -0.763 0.558 RESID 32 (D): 1.169 -0.043 -0.070 0.673 -0.012 0.027 RESID 33 (K): -3.309 -0.044 -0.445 0.499 0.797 -0.065 RESID 34 (E): -1.783 0.216 0.136 -1.009 1.167 0.628 RESID 35 (G): -0.330 ----- -0.251 0.725 ----- -0.009 RESID 36 (I): 1.827 -0.127 -0.101 0.156 2.024 -1.375 RESID 37 (P): ----- 0.058 0.812 -0.345 1.056 ----- RESID 38 (P): ----- -0.039 -0.400 0.240 1.013 ----- RESID 39 (D): -2.202 0.060 -1.068 -0.979 -0.845 -0.082 RESID 40 (Q): -0.676 0.381 -1.281 -1.520 1.420 0.004 RESID 41 (Q): -0.876 -0.538 1.097 0.957 1.227 -0.516 RESID 42 (R): 0.149 -0.192 -0.330 0.035 -1.255 0.290 RESID 43 (L): -1.955 ----- -0.433 -1.059 1.748 -0.005 RESID 44 (I): -0.258 0.068 1.752 -1.052 -0.207 -0.072 RESID 45 (F): -2.241 0.013 -0.507 0.800 1.093 0.108 RESID 46 (A): 2.954 0.052 -0.328 0.216 0.411 0.081 RESID 47 (G): -1.720 ----- -0.461 0.430 ----- -0.231 RESID 48 (K): 1.138 0.065 0.046 0.087 -0.451 -0.202 RESID 49 (Q): -3.335 0.119 -0.040 -0.606 -0.370 -0.010 RESID 50 (L): -3.849 -0.120 0.162 -0.572 -0.556 -0.098 RESID 51 (E): 1.328 -0.131 -1.190 0.757 -0.297 0.085 RESID 52 (D): -2.963 -0.065 -0.477 -0.797 0.139 -0.673 RESID 53 (G): 2.022 ----- 0.844 0.546 ----- 0.947 RESID 54 (R): -1.555 0.172 -0.256 -0.828 0.171 0.129 RESID 55 (T): -2.223 0.114 0.365 0.120 1.015 -0.213 RESID 56 (L): -2.757 0.070 1.912 0.399 -1.033 -0.264 RESID 57 (S): -1.573 0.176 1.521 -0.750 -0.242 0.150 RESID 58 (D): 1.805 -0.038 0.457 0.850 -0.225 0.281 RESID 59 (Y): -0.098 0.204 -0.397 1.084 1.896 0.006 RESID 60 (N): -0.271 -0.009 -0.175 0.173 0.033 0.587 RESID 61 (I): -0.056 -0.436 -0.402 0.493 -1.465 -0.793 RESID 62 (Q): -1.294 -0.163 1.711 0.581 -1.519 -0.732 RESID 63 (K): -0.936 -0.171 -1.152 -0.046 0.220 -0.014 RESID 64 (E): -5.565 -0.627 -0.140 0.371 -3.306 0.403 RESID 65 (S): -0.679 0.069 -1.591 0.415 0.847 -0.065 RESID 66 (T): -2.601 0.034 0.179 0.218 0.072 0.485 RESID 67 (L): 0.415 0.135 0.227 0.083 0.099 0.081 RESID 68 (H): -4.540 -0.132 -0.437 0.836 -1.631 0.026 RESID 69 (L): -4.446 0.041 1.260 0.789 -1.290 0.043 RESID 70 (V): 1.376 -0.010 -0.554 0.044 1.165 0.349 RESID 71 (L): 0.148 0.016 0.247 1.588 -0.543 -0.218 RESID 72 (R): 2.115 0.194 -1.390 -1.477 0.979 0.477 DATA CS_STAT_INFO N RMS: 2.252 ppm Count: 68 Average Difference: 0.974 +/- 2.046 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 74 Average Difference: -0.011 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.856 ppm Count: 71 Average Difference: -0.069 +/- 0.859 ppm DATA CS_STAT_INFO CA RMS: 0.688 ppm Count: 71 Average Difference: -0.018 +/- 0.693 ppm DATA CS_STAT_INFO CB RMS: 0.997 ppm Count: 67 Average Difference: -0.064 +/- 1.002 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 68 Average Difference: -0.028 +/- 0.444 ppm ############################################################################ For conformer 173: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.600 2.620 RESID 2 (Q): HA 5.249 5.249 4.995 0.254 RESID 2 (Q): C 175.920 175.920 174.765 1.155 RESID 2 (Q): CA 55.080 55.080 55.198 -0.118 RESID 2 (Q): CB 30.760 30.760 30.307 0.453 RESID 2 (Q): H 8.900 8.900 8.364 0.536 RESID 3 (I): N 115.340 115.340 119.681 -4.341 RESID 3 (I): HA 4.213 4.213 4.252 -0.039 RESID 3 (I): C 172.450 172.450 173.326 -0.876 RESID 3 (I): CA 59.570 59.570 59.504 0.066 RESID 3 (I): CB 42.210 42.210 41.831 0.379 RESID 3 (I): H 8.320 8.320 8.347 -0.027 RESID 4 (F): N 118.110 118.110 121.352 -3.242 RESID 4 (F): HA 5.630 5.630 5.331 0.299 RESID 4 (F): C 175.320 175.320 174.713 0.607 RESID 4 (F): CA 55.210 55.210 55.663 -0.453 RESID 4 (F): CB 41.480 41.480 42.470 -0.990 RESID 4 (F): H 8.610 8.610 8.307 0.303 RESID 5 (V): N 121.000 121.000 123.994 -2.994 RESID 5 (V): HA 4.725 4.725 4.853 -0.128 RESID 5 (V): C 174.870 174.870 174.804 0.066 RESID 5 (V): CA 60.620 60.620 60.922 -0.302 RESID 5 (V): CB 34.230 34.230 33.566 0.664 RESID 5 (V): H 9.300 9.300 9.460 -0.160 RESID 6 (K): N 127.520 127.520 130.225 -2.705 RESID 6 (K): HA 5.367 5.367 4.917 0.450 RESID 6 (K): C 177.140 177.140 176.084 1.056 RESID 6 (K): CA 54.520 54.520 54.336 0.184 RESID 6 (K): CB 35.050 35.050 33.755 1.295 RESID 6 (K): H 8.820 8.820 9.327 -0.507 RESID 7 (T): N 115.400 115.400 117.921 -2.521 RESID 7 (T): HA 4.970 4.970 5.166 -0.196 RESID 7 (T): C 176.910 176.910 175.332 1.578 RESID 7 (T): CA 60.470 60.470 60.278 0.192 RESID 7 (T): CB 70.630 70.630 70.771 -0.141 RESID 7 (T): H 8.730 8.730 9.032 -0.302 RESID 8 (L): N 121.330 121.330 120.421 0.909 RESID 8 (L): HA 4.310 4.310 4.443 -0.133 RESID 8 (L): C 178.800 178.800 177.226 1.574 RESID 8 (L): CA 57.580 57.580 56.851 0.729 RESID 8 (L): CB 41.970 41.970 42.370 -0.400 RESID 8 (L): H 9.100 9.100 8.465 0.635 RESID 9 (T): N 105.590 105.590 108.588 -2.998 RESID 9 (T): HA 4.428 4.428 4.338 0.090 RESID 9 (T): C 175.520 175.520 175.638 -0.118 RESID 9 (T): CA 61.400 61.400 61.533 -0.133 RESID 9 (T): CB 69.140 69.140 68.116 1.024 RESID 9 (T): H 7.630 7.630 7.688 -0.058 RESID 10 (G): N 108.890 108.890 111.667 -2.777 RESID 10 (G): C 174.070 174.070 174.253 -0.183 RESID 10 (G): CA 45.460 45.460 45.883 -0.423 RESID 10 (G): H 7.810 7.810 7.967 -0.157 RESID 11 (K): N 121.600 121.600 120.814 0.786 RESID 11 (K): HA 4.361 4.361 4.552 -0.191 RESID 11 (K): C 175.940 175.940 174.953 0.987 RESID 11 (K): CA 56.280 56.280 56.083 0.197 RESID 11 (K): CB 33.200 33.200 33.257 -0.057 RESID 11 (K): H 7.280 7.280 7.645 -0.365 RESID 12 (T): N 120.440 120.440 115.282 5.158 RESID 12 (T): HA 5.046 5.046 5.394 -0.348 RESID 12 (T): C 174.320 174.320 173.999 0.321 RESID 12 (T): CA 62.390 62.390 61.681 0.709 RESID 12 (T): CB 69.910 69.910 70.997 -1.087 RESID 12 (T): H 8.650 8.650 8.245 0.405 RESID 13 (I): N 127.110 127.110 122.425 4.685 RESID 13 (I): HA 4.544 4.544 4.804 -0.260 RESID 13 (I): C 175.220 175.220 173.810 1.410 RESID 13 (I): CA 59.980 59.980 59.209 0.770 RESID 13 (I): CB 40.950 40.950 41.985 -1.035 RESID 13 (I): H 9.450 9.450 9.141 0.309 RESID 14 (T): N 121.520 121.520 119.212 2.308 RESID 14 (T): HA 4.964 4.964 5.451 -0.487 RESID 14 (T): C 173.790 173.790 173.641 0.149 RESID 14 (T): CA 61.940 61.940 60.079 1.861 RESID 14 (T): CB 69.650 69.650 69.944 -0.294 RESID 14 (T): H 8.710 8.710 8.484 0.226 RESID 15 (L): N 124.800 124.800 127.516 -2.716 RESID 15 (L): HA 4.780 4.780 4.787 -0.007 RESID 15 (L): C 174.670 174.670 174.964 -0.294 RESID 15 (L): CA 52.830 52.830 53.643 -0.813 RESID 15 (L): CB 47.070 47.070 44.992 2.079 RESID 15 (L): H 8.710 8.710 8.733 -0.023 RESID 16 (E): N 122.160 122.160 122.362 -0.202 RESID 16 (E): HA 4.917 4.917 4.959 -0.042 RESID 16 (E): C 175.860 175.860 176.018 -0.158 RESID 16 (E): CA 54.820 54.820 55.184 -0.364 RESID 16 (E): CB 29.450 29.450 30.005 -0.555 RESID 16 (E): H 8.140 8.140 8.587 -0.447 RESID 17 (V): N 117.210 117.210 120.465 -3.255 RESID 17 (V): HA 4.714 4.714 4.586 0.128 RESID 17 (V): C 174.160 174.160 174.621 -0.461 RESID 17 (V): CA 58.430 58.430 59.196 -0.766 RESID 17 (V): CB 36.400 36.400 35.360 1.040 RESID 17 (V): H 8.900 8.900 8.839 0.061 RESID 18 (E): N 118.990 118.990 121.926 -2.936 RESID 18 (E): HA 5.079 5.079 4.796 0.283 RESID 18 (E): C 176.160 176.160 175.788 0.372 RESID 18 (E): CA 52.720 52.720 51.728 0.992 RESID 18 (E): CB 30.310 30.310 32.432 -2.122 RESID 18 (E): H 8.640 8.640 8.354 0.286 RESID 19 (P): HA 4.141 4.141 4.463 -0.322 RESID 19 (P): C 175.310 175.310 177.000 -1.690 RESID 19 (P): CA 65.470 65.470 64.596 0.874 RESID 19 (P): CB 31.950 31.950 32.313 -0.363 RESID 20 (S): N 103.400 103.400 111.353 -7.953 RESID 20 (S): HA 4.370 4.370 4.338 0.032 RESID 20 (S): C 174.660 174.660 174.540 0.120 RESID 20 (S): CA 57.400 57.400 58.990 -1.590 RESID 20 (S): CB 63.370 63.370 62.821 0.549 RESID 20 (S): H 7.040 7.040 8.073 -1.033 RESID 21 (D): N 123.480 123.480 123.063 0.417 RESID 21 (D): HA 4.695 4.695 4.814 -0.119 RESID 21 (D): C 176.360 176.360 175.441 0.919 RESID 21 (D): CA 55.700 55.700 53.561 2.139 RESID 21 (D): CB 40.800 40.800 42.626 -1.826 RESID 21 (D): H 8.030 8.030 7.706 0.324 RESID 22 (T): N 108.800 108.800 113.544 -4.744 RESID 22 (T): HA 4.920 4.920 4.662 0.258 RESID 22 (T): C 176.750 176.750 175.967 0.783 RESID 22 (T): CA 59.690 59.690 61.658 -1.968 RESID 22 (T): CB 71.200 71.200 70.432 0.768 RESID 22 (T): H 7.900 7.900 8.288 -0.388 RESID 23 (I): N 121.190 121.190 122.011 -0.821 RESID 23 (I): HA 3.657 3.657 3.876 -0.219 RESID 23 (I): C 179.040 179.040 177.586 1.454 RESID 23 (I): CA 62.260 62.260 62.240 0.020 RESID 23 (I): CB 34.350 34.350 36.536 -2.186 RESID 23 (I): H 8.560 8.560 8.437 0.123 RESID 24 (E): N 120.830 120.830 121.626 -0.796 RESID 24 (E): HA 3.917 3.917 3.895 0.022 RESID 24 (E): C 178.640 178.640 178.725 -0.085 RESID 24 (E): CA 60.220 60.220 60.334 -0.114 RESID 24 (E): CB 28.280 28.280 29.398 -1.117 RESID 24 (E): H 9.760 9.760 8.105 1.655 RESID 25 (N): N 120.570 120.570 117.865 2.705 RESID 25 (N): HA 4.525 4.525 4.500 0.025 RESID 25 (N): C 178.380 178.380 178.050 0.330 RESID 25 (N): CA 56.060 56.060 55.767 0.293 RESID 25 (N): CB 38.450 38.450 38.192 0.258 RESID 25 (N): H 7.920 7.920 7.854 0.066 RESID 26 (V): N 121.710 121.710 121.522 0.188 RESID 26 (V): HA 3.397 3.397 3.509 -0.112 RESID 26 (V): C 177.950 177.950 177.499 0.451 RESID 26 (V): CA 67.660 67.660 67.221 0.440 RESID 26 (V): CB 30.840 30.840 31.681 -0.841 RESID 26 (V): H 8.070 8.070 8.227 -0.157 RESID 27 (K): N 118.860 118.860 120.048 -1.188 RESID 27 (K): HA 4.580 4.580 4.175 0.405 RESID 27 (K): C 180.550 180.550 179.149 1.401 RESID 27 (K): CA 59.250 59.250 59.739 -0.489 RESID 27 (K): CB 33.730 33.730 32.249 1.481 RESID 27 (K): H 8.560 8.560 7.970 0.590 RESID 28 (A): N 123.440 123.440 122.062 1.378 RESID 28 (A): HA 4.160 4.160 3.938 0.222 RESID 28 (A): C 180.300 180.300 179.261 1.039 RESID 28 (A): CA 55.370 55.370 55.517 -0.147 RESID 28 (A): CB 17.710 17.710 18.334 -0.624 RESID 28 (A): H 8.060 8.060 8.214 -0.154 RESID 29 (K): N 119.940 119.940 119.066 0.874 RESID 29 (K): HA 4.207 4.207 4.040 0.167 RESID 29 (K): C 180.320 180.320 179.150 1.170 RESID 29 (K): CA 59.650 59.650 59.224 0.426 RESID 29 (K): CB 33.290 33.290 32.407 0.883 RESID 29 (K): H 7.850 7.850 7.622 0.228 RESID 30 (I): N 121.080 121.080 120.965 0.115 RESID 30 (I): HA 3.507 3.507 3.611 -0.104 RESID 30 (I): C 178.310 178.310 177.321 0.989 RESID 30 (I): CA 66.150 66.150 65.352 0.798 RESID 30 (I): CB 36.800 36.800 37.837 -1.036 RESID 30 (I): H 8.280 8.280 8.420 -0.140 RESID 31 (Q): N 123.490 123.490 121.195 2.295 RESID 31 (Q): HA 3.829 3.829 4.072 -0.243 RESID 31 (Q): C 178.890 178.890 178.207 0.683 RESID 31 (Q): CA 60.000 60.000 59.249 0.751 RESID 31 (Q): CB 27.720 27.720 28.555 -0.835 RESID 31 (Q): H 8.580 8.580 8.385 0.195 RESID 32 (D): N 119.360 119.360 119.460 -0.100 RESID 32 (D): HA 4.354 4.354 4.356 -0.002 RESID 32 (D): C 177.250 177.250 178.047 -0.797 RESID 32 (D): CA 57.190 57.190 56.981 0.209 RESID 32 (D): CB 40.580 40.580 40.846 -0.266 RESID 32 (D): H 8.010 8.010 8.107 -0.097 RESID 33 (K): N 115.130 115.130 117.444 -2.314 RESID 33 (K): HA 4.337 4.337 4.350 -0.013 RESID 33 (K): C 177.870 177.870 178.078 -0.208 RESID 33 (K): CA 58.050 58.050 57.826 0.224 RESID 33 (K): CB 34.170 34.170 33.820 0.350 RESID 33 (K): H 7.430 7.430 7.546 -0.116 RESID 34 (E): N 113.870 113.870 115.177 -1.307 RESID 34 (E): HA 4.625 4.625 4.439 0.186 RESID 34 (E): C 177.840 177.840 177.261 0.579 RESID 34 (E): CA 55.170 55.170 56.196 -1.026 RESID 34 (E): CB 32.660 32.660 31.019 1.641 RESID 34 (E): H 8.740 8.740 8.500 0.240 RESID 35 (G): N 108.650 108.650 109.838 -1.188 RESID 35 (G): C 173.960 173.960 174.267 -0.307 RESID 35 (G): CA 46.080 46.080 46.124 -0.044 RESID 35 (G): H 8.530 8.530 8.267 0.263 RESID 36 (I): N 119.880 119.880 116.067 3.813 RESID 36 (I): HA 4.445 4.445 4.532 -0.087 RESID 36 (I): C 173.590 173.590 173.853 -0.263 RESID 36 (I): CA 57.750 57.750 57.204 0.546 RESID 36 (I): CB 40.580 40.580 38.870 1.710 RESID 36 (I): H 6.150 6.150 7.296 -1.146 RESID 37 (P): HA 4.634 4.634 5.091 -0.457 RESID 37 (P): C 176.940 176.940 176.459 0.481 RESID 37 (P): CA 61.660 61.660 61.016 0.644 RESID 37 (P): CB 31.850 31.850 31.128 0.722 RESID 38 (P): HA 4.117 4.117 4.225 -0.108 RESID 38 (P): C 178.320 178.320 177.786 0.534 RESID 38 (P): CA 66.260 66.260 65.261 0.999 RESID 38 (P): CB 32.890 32.890 31.964 0.926 RESID 39 (D): N 113.380 113.380 115.418 -2.038 RESID 39 (D): HA 4.430 4.430 4.311 0.119 RESID 39 (D): C 177.090 177.090 177.092 -0.002 RESID 39 (D): CA 55.640 55.640 56.623 -0.983 RESID 39 (D): CB 39.540 39.540 40.870 -1.330 RESID 39 (D): H 8.550 8.550 8.582 -0.032 RESID 40 (Q): N 116.780 116.780 114.853 1.927 RESID 40 (Q): HA 4.464 4.464 4.408 0.056 RESID 40 (Q): C 175.380 175.380 175.754 -0.374 RESID 40 (Q): CA 55.640 55.640 55.281 0.359 RESID 40 (Q): CB 30.140 30.140 29.320 0.820 RESID 40 (Q): H 7.820 7.820 7.705 0.115 RESID 41 (Q): N 117.720 117.720 118.493 -0.773 RESID 41 (Q): HA 4.244 4.244 4.745 -0.501 RESID 41 (Q): C 176.300 176.300 175.494 0.806 RESID 41 (Q): CA 56.470 56.470 54.903 1.567 RESID 41 (Q): CB 31.650 31.650 30.165 1.486 RESID 41 (Q): H 7.480 7.480 7.378 0.102 RESID 42 (R): N 122.680 122.680 125.390 -2.710 RESID 42 (R): HA 4.500 4.500 4.675 -0.175 RESID 42 (R): C 174.050 174.050 174.206 -0.156 RESID 42 (R): CA 55.050 55.050 54.712 0.338 RESID 42 (R): CB 31.750 31.750 32.572 -0.822 RESID 42 (R): H 8.530 8.530 8.461 0.069 RESID 43 (L): N 124.040 124.040 127.723 -3.683 RESID 43 (L): C 175.290 175.290 175.883 -0.593 RESID 43 (L): CA 52.980 52.980 54.121 -1.141 RESID 43 (L): CB 45.790 45.790 42.821 2.969 RESID 43 (L): H 8.820 8.820 8.779 0.041 RESID 44 (I): N 121.920 121.920 122.599 -0.679 RESID 44 (I): HA 4.992 4.992 5.088 -0.096 RESID 44 (I): C 176.060 176.060 174.262 1.798 RESID 44 (I): CA 58.980 58.980 60.386 -1.406 RESID 44 (I): CB 41.420 41.420 41.794 -0.374 RESID 44 (I): H 9.030 9.030 9.015 0.015 RESID 45 (F): N 125.390 125.390 126.796 -1.406 RESID 45 (F): HA 5.045 5.045 4.977 0.068 RESID 45 (F): C 174.470 174.470 174.303 0.167 RESID 45 (F): CA 57.020 57.020 57.074 -0.054 RESID 45 (F): CB 43.760 43.760 43.028 0.732 RESID 45 (F): H 8.830 8.830 8.953 -0.123 RESID 46 (A): N 132.200 132.200 130.245 1.955 RESID 46 (A): HA 3.690 3.690 3.705 -0.015 RESID 46 (A): C 177.290 177.290 177.885 -0.595 RESID 46 (A): CA 52.540 52.540 52.817 -0.277 RESID 46 (A): CB 16.570 16.570 16.579 -0.009 RESID 46 (A): H 8.810 8.810 8.809 0.001 RESID 47 (G): N 102.340 102.340 105.107 -2.767 RESID 47 (G): C 173.810 173.810 174.405 -0.595 RESID 47 (G): CA 45.350 45.350 44.869 0.481 RESID 47 (G): H 8.130 8.130 8.505 -0.375 RESID 48 (K): N 121.570 121.570 121.621 -0.051 RESID 48 (K): HA 4.622 4.622 4.569 0.053 RESID 48 (K): C 174.700 174.700 175.618 -0.918 RESID 48 (K): CA 54.550 54.550 55.111 -0.561 RESID 48 (K): CB 34.530 34.530 34.258 0.272 RESID 48 (K): H 7.980 7.980 7.685 0.295 RESID 49 (Q): N 122.410 122.410 121.225 1.185 RESID 49 (Q): HA 4.560 4.560 4.710 -0.150 RESID 49 (Q): C 175.670 175.670 176.103 -0.433 RESID 49 (Q): CA 55.740 55.740 56.039 -0.299 RESID 49 (Q): CB 29.000 29.000 29.273 -0.273 RESID 49 (Q): H 8.600 8.600 8.461 0.139 RESID 50 (L): N 125.520 125.520 126.286 -0.766 RESID 50 (L): HA 4.090 4.090 4.046 0.044 RESID 50 (L): C 176.660 176.660 176.664 -0.004 RESID 50 (L): CA 54.240 54.240 54.435 -0.195 RESID 50 (L): CB 41.570 41.570 41.865 -0.295 RESID 50 (L): H 8.530 8.530 7.892 0.638 RESID 51 (E): N 122.940 122.940 123.702 -0.762 RESID 51 (E): HA 4.488 4.488 4.524 -0.036 RESID 51 (E): C 175.870 175.870 176.942 -1.072 RESID 51 (E): CA 55.960 55.960 55.535 0.425 RESID 51 (E): CB 31.570 31.570 30.950 0.620 RESID 51 (E): H 8.400 8.400 8.469 -0.069 RESID 52 (D): N 120.030 120.030 125.321 -5.291 RESID 52 (D): HA 4.359 4.359 4.375 -0.016 RESID 52 (D): C 177.330 177.330 177.608 -0.278 RESID 52 (D): CA 56.960 56.960 57.139 -0.179 RESID 52 (D): CB 40.850 40.850 40.701 0.149 RESID 52 (D): H 8.160 8.160 8.913 -0.753 RESID 53 (G): N 106.660 106.660 104.816 1.844 RESID 53 (G): C 174.870 174.870 174.010 0.860 RESID 53 (G): CA 45.170 45.170 44.954 0.216 RESID 53 (G): H 9.390 9.390 8.597 0.793 RESID 54 (R): N 119.050 119.050 120.139 -1.089 RESID 54 (R): HA 4.695 4.695 4.806 -0.111 RESID 54 (R): C 175.350 175.350 175.481 -0.131 RESID 54 (R): CA 54.390 54.390 53.622 0.768 RESID 54 (R): CB 32.650 32.650 33.369 -0.719 RESID 54 (R): H 7.460 7.460 7.420 0.040 RESID 55 (T): N 108.400 108.400 112.614 -4.214 RESID 55 (T): HA 5.240 5.240 4.923 0.317 RESID 55 (T): C 176.560 176.560 175.975 0.585 RESID 55 (T): CA 59.690 59.690 60.618 -0.929 RESID 55 (T): CB 72.260 72.260 70.894 1.366 RESID 55 (T): H 8.730 8.730 9.034 -0.303 RESID 56 (L): N 117.920 117.920 122.271 -4.351 RESID 56 (L): HA 4.060 4.060 4.026 0.034 RESID 56 (L): C 180.810 180.810 178.984 1.826 RESID 56 (L): CA 58.710 58.710 58.669 0.041 RESID 56 (L): CB 40.370 40.370 41.090 -0.720 RESID 56 (L): H 8.140 8.140 9.020 -0.880 RESID 57 (S): N 113.330 113.330 114.131 -0.801 RESID 57 (S): HA 4.370 4.370 4.242 0.128 RESID 57 (S): C 178.310 178.310 176.533 1.777 RESID 57 (S): CA 61.080 61.080 61.917 -0.837 RESID 57 (S): CB 62.530 62.530 62.777 -0.247 RESID 57 (S): H 8.470 8.470 8.045 0.425 RESID 58 (D): N 124.190 124.190 122.237 1.953 RESID 58 (D): HA 4.296 4.296 4.355 -0.059 RESID 58 (D): C 177.400 177.400 177.384 0.016 RESID 58 (D): CA 57.180 57.180 56.658 0.522 RESID 58 (D): CB 40.100 40.100 40.532 -0.432 RESID 58 (D): H 7.930 7.930 7.758 0.172 RESID 59 (Y): N 115.510 115.510 114.993 0.517 RESID 59 (Y): HA 4.670 4.670 4.628 0.042 RESID 59 (Y): C 174.700 174.700 174.977 -0.277 RESID 59 (Y): CA 58.250 58.250 57.430 0.820 RESID 59 (Y): CB 40.070 40.070 38.791 1.279 RESID 59 (Y): H 7.250 7.250 7.480 -0.230 RESID 60 (N): N 115.900 115.900 118.991 -3.091 RESID 60 (N): HA 4.355 4.355 4.443 -0.088 RESID 60 (N): C 174.340 174.340 175.061 -0.721 RESID 60 (N): CA 54.120 54.120 53.986 0.134 RESID 60 (N): CB 37.410 37.410 37.254 0.156 RESID 60 (N): H 8.150 8.150 7.543 0.607 RESID 61 (I): N 118.600 118.600 120.965 -2.365 RESID 61 (I): HA 3.393 3.393 3.683 -0.290 RESID 61 (I): C 174.610 174.610 175.844 -1.234 RESID 61 (I): CA 62.420 62.420 62.176 0.244 RESID 61 (I): CB 36.740 36.740 37.696 -0.955 RESID 61 (I): H 7.250 7.250 8.164 -0.914 RESID 62 (Q): N 124.740 124.740 125.583 -0.843 RESID 62 (Q): HA 4.506 4.506 4.615 -0.109 RESID 62 (Q): C 175.970 175.970 175.525 0.445 RESID 62 (Q): CA 53.660 53.660 53.664 -0.004 RESID 62 (Q): CB 31.650 31.650 32.429 -0.779 RESID 62 (Q): H 7.610 7.610 8.179 -0.569 RESID 63 (K): N 120.300 120.300 122.502 -2.202 RESID 63 (K): HA 4.001 4.001 3.890 0.111 RESID 63 (K): C 175.810 175.810 176.797 -0.987 RESID 63 (K): CA 57.790 57.790 58.413 -0.623 RESID 63 (K): CB 32.650 32.650 32.150 0.500 RESID 63 (K): H 8.490 8.490 8.727 -0.237 RESID 64 (E): N 113.950 113.950 120.459 -6.509 RESID 64 (E): HA 3.465 3.465 3.818 -0.353 RESID 64 (E): C 175.250 175.250 175.939 -0.689 RESID 64 (E): CA 57.890 57.890 57.837 0.053 RESID 64 (E): CB 25.900 25.900 28.464 -2.564 RESID 64 (E): H 9.280 9.280 9.069 0.211 RESID 65 (S): N 114.730 114.730 114.945 -0.215 RESID 65 (S): HA 4.640 4.640 4.610 0.030 RESID 65 (S): C 172.160 172.160 174.051 -1.891 RESID 65 (S): CA 60.890 60.890 59.220 1.670 RESID 65 (S): CB 64.910 64.910 64.983 -0.073 RESID 65 (S): H 7.670 7.670 8.068 -0.398 RESID 66 (T): N 117.110 117.110 119.613 -2.503 RESID 66 (T): HA 5.270 5.270 5.321 -0.051 RESID 66 (T): C 173.950 173.950 174.510 -0.560 RESID 66 (T): CA 62.340 62.340 62.089 0.251 RESID 66 (T): CB 70.080 70.080 70.162 -0.082 RESID 66 (T): H 8.730 8.730 8.483 0.247 RESID 67 (L): N 127.110 127.110 128.215 -1.105 RESID 67 (L): HA 5.060 5.060 4.774 0.286 RESID 67 (L): C 175.770 175.770 175.422 0.348 RESID 67 (L): CA 53.900 53.900 54.201 -0.301 RESID 67 (L): CB 44.260 44.260 43.918 0.342 RESID 67 (L): H 9.410 9.410 9.117 0.293 RESID 68 (H): N 118.380 118.380 121.019 -2.639 RESID 68 (H): HA 5.240 5.240 5.380 -0.140 RESID 68 (H): C 173.150 173.150 173.457 -0.307 RESID 68 (H): CA 55.000 55.000 54.179 0.821 RESID 68 (H): CB 30.530 30.530 32.590 -2.060 RESID 68 (H): H 9.230 9.230 9.335 -0.105 RESID 69 (L): N 124.460 124.460 128.706 -4.246 RESID 69 (L): HA 5.190 5.190 4.672 0.518 RESID 69 (L): C 175.270 175.270 173.779 1.491 RESID 69 (L): CA 53.890 53.890 53.633 0.257 RESID 69 (L): CB 44.380 44.380 45.090 -0.710 RESID 69 (L): H 8.340 8.340 9.079 -0.739 RESID 70 (V): N 126.940 126.940 127.149 -0.209 RESID 70 (V): HA 4.350 4.350 4.308 0.042 RESID 70 (V): C 174.000 174.000 174.266 -0.266 RESID 70 (V): CA 60.800 60.800 60.718 0.083 RESID 70 (V): CB 34.910 34.910 33.967 0.943 RESID 70 (V): H 9.200 9.200 8.563 0.637 RESID 71 (L): N 123.130 123.130 127.403 -4.273 RESID 71 (L): HA 5.060 5.060 4.728 0.332 RESID 71 (L): C 177.830 177.830 176.438 1.392 RESID 71 (L): CA 53.940 53.940 53.718 0.222 RESID 71 (L): CB 42.850 42.850 43.429 -0.579 RESID 71 (L): H 8.120 8.120 8.496 -0.376 RESID 72 (R): N 123.490 123.490 125.765 -2.275 RESID 72 (R): HA 4.301 4.301 4.499 -0.198 RESID 72 (R): C 175.350 175.350 175.339 0.011 RESID 72 (R): CA 55.610 55.610 55.549 0.061 RESID 72 (R): CB 31.350 31.350 31.138 0.212 RESID 72 (R): H 8.580 8.580 8.164 0.416 N HA C CA CB H RESID 3 (I): -4.341 -0.039 -0.876 0.066 0.379 -0.027 RESID 4 (F): -3.242 0.299 0.607 -0.453 -0.990 0.303 RESID 5 (V): -2.994 -0.128 0.066 -0.302 0.664 -0.160 RESID 6 (K): -2.705 0.450 1.056 0.184 1.295 -0.507 RESID 7 (T): -2.521 -0.196 1.578 0.192 -0.141 -0.302 RESID 8 (L): 0.909 -0.133 1.574 0.729 -0.400 0.635 RESID 9 (T): -2.998 0.090 -0.118 -0.133 1.024 -0.058 RESID 10 (G): -2.777 ----- -0.183 -0.423 ----- -0.157 RESID 11 (K): 0.786 -0.191 0.987 0.197 -0.057 -0.365 RESID 12 (T): 5.158 -0.348 0.321 0.709 -1.087 0.405 RESID 13 (I): 4.685 -0.260 1.410 0.770 -1.035 0.309 RESID 14 (T): 2.308 -0.487 0.149 1.861 -0.294 0.226 RESID 15 (L): -2.716 -0.007 -0.294 -0.813 2.079 -0.023 RESID 16 (E): -0.202 -0.042 -0.158 -0.364 -0.555 -0.447 RESID 17 (V): -3.255 0.128 -0.461 -0.766 1.040 0.061 RESID 18 (E): -2.936 0.283 0.372 0.992 -2.122 0.286 RESID 19 (P): ----- -0.322 -1.690 0.874 -0.363 ----- RESID 20 (S): -7.953 0.032 0.120 -1.590 0.549 -1.033 RESID 21 (D): 0.417 -0.119 0.919 2.139 -1.826 0.324 RESID 22 (T): -4.744 0.258 0.783 -1.968 0.768 -0.388 RESID 23 (I): -0.821 -0.219 1.454 0.020 -2.186 0.123 RESID 24 (E): -0.796 0.022 -0.085 -0.114 -1.117 1.655 RESID 25 (N): 2.705 0.025 0.330 0.293 0.258 0.066 RESID 26 (V): 0.188 -0.112 0.451 0.440 -0.841 -0.157 RESID 27 (K): -1.188 0.405 1.401 -0.489 1.481 0.590 RESID 28 (A): 1.378 0.222 1.039 -0.147 -0.624 -0.154 RESID 29 (K): 0.874 0.167 1.170 0.426 0.883 0.228 RESID 30 (I): 0.115 -0.104 0.989 0.798 -1.036 -0.140 RESID 31 (Q): 2.295 -0.243 0.683 0.751 -0.835 0.195 RESID 32 (D): -0.100 -0.002 -0.797 0.209 -0.266 -0.097 RESID 33 (K): -2.314 -0.013 -0.208 0.224 0.350 -0.116 RESID 34 (E): -1.307 0.186 0.579 -1.026 1.641 0.240 RESID 35 (G): -1.188 ----- -0.307 -0.044 ----- 0.263 RESID 36 (I): 3.813 -0.087 -0.263 0.546 1.710 -1.146 RESID 37 (P): ----- -0.457 0.481 0.644 0.722 ----- RESID 38 (P): ----- -0.108 0.534 0.999 0.926 ----- RESID 39 (D): -2.038 0.119 -0.002 -0.983 -1.330 -0.032 RESID 40 (Q): 1.927 0.056 -0.374 0.359 0.820 0.115 RESID 41 (Q): -0.773 -0.501 0.806 1.567 1.486 0.102 RESID 42 (R): -2.710 -0.175 -0.156 0.338 -0.822 0.069 RESID 43 (L): -3.683 ----- -0.593 -1.141 2.969 0.041 RESID 44 (I): -0.679 -0.096 1.798 -1.406 -0.374 0.015 RESID 45 (F): -1.406 0.068 0.167 -0.054 0.732 -0.123 RESID 46 (A): 1.955 -0.015 -0.595 -0.277 -0.009 0.001 RESID 47 (G): -2.767 ----- -0.595 0.481 ----- -0.375 RESID 48 (K): -0.051 0.053 -0.918 -0.561 0.272 0.295 RESID 49 (Q): 1.185 -0.150 -0.433 -0.299 -0.273 0.139 RESID 50 (L): -0.766 0.044 -0.004 -0.195 -0.295 0.638 RESID 51 (E): -0.762 -0.036 -1.072 0.425 0.620 -0.069 RESID 52 (D): -5.291 -0.016 -0.278 -0.179 0.149 -0.753 RESID 53 (G): 1.844 ----- 0.860 0.216 ----- 0.793 RESID 54 (R): -1.089 -0.111 -0.131 0.768 -0.719 0.040 RESID 55 (T): -4.214 0.317 0.585 -0.929 1.366 -0.303 RESID 56 (L): -4.351 0.034 1.826 0.041 -0.720 -0.880 RESID 57 (S): -0.801 0.128 1.777 -0.837 -0.247 0.425 RESID 58 (D): 1.953 -0.059 0.016 0.522 -0.432 0.172 RESID 59 (Y): 0.517 0.042 -0.277 0.820 1.279 -0.230 RESID 60 (N): -3.091 -0.088 -0.721 0.134 0.156 0.607 RESID 61 (I): -2.365 -0.290 -1.234 0.244 -0.955 -0.914 RESID 62 (Q): -0.843 -0.109 0.445 -0.004 -0.779 -0.569 RESID 63 (K): -2.202 0.111 -0.987 -0.623 0.500 -0.237 RESID 64 (E): -6.509 -0.353 -0.689 0.053 -2.564 0.211 RESID 65 (S): -0.215 0.030 -1.891 1.670 -0.073 -0.398 RESID 66 (T): -2.503 -0.051 -0.560 0.251 -0.082 0.247 RESID 67 (L): -1.105 0.286 0.348 -0.301 0.342 0.293 RESID 68 (H): -2.639 -0.140 -0.307 0.821 -2.060 -0.105 RESID 69 (L): -4.246 0.518 1.491 0.257 -0.710 -0.739 RESID 70 (V): -0.209 0.042 -0.266 0.083 0.943 0.637 RESID 71 (L): -4.273 0.332 1.392 0.222 -0.579 -0.376 RESID 72 (R): -2.275 -0.198 0.011 0.061 0.212 0.416 DATA CS_STAT_INFO N RMS: 2.774 ppm Count: 68 Average Difference: 1.137 +/- 2.549 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 74 Average Difference: -0.019 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.868 ppm Count: 71 Average Difference: -0.200 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 0.749 ppm Count: 71 Average Difference: -0.097 +/- 0.748 ppm DATA CS_STAT_INFO CB RMS: 1.061 ppm Count: 67 Average Difference: 0.011 +/- 1.069 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 68 Average Difference: -0.005 +/- 0.460 ppm ############################################################################ For conformer 174: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.358 1.862 RESID 2 (Q): HA 5.249 5.249 5.282 -0.033 RESID 2 (Q): C 175.920 175.920 175.762 0.158 RESID 2 (Q): CA 55.080 55.080 55.118 -0.038 RESID 2 (Q): CB 30.760 30.760 29.625 1.135 RESID 2 (Q): H 8.900 8.900 8.431 0.469 RESID 3 (I): N 115.340 115.340 117.062 -1.722 RESID 3 (I): HA 4.213 4.213 4.440 -0.227 RESID 3 (I): C 172.450 172.450 173.516 -1.066 RESID 3 (I): CA 59.570 59.570 58.908 0.662 RESID 3 (I): CB 42.210 42.210 41.806 0.404 RESID 3 (I): H 8.320 8.320 8.368 -0.048 RESID 4 (F): N 118.110 118.110 118.402 -0.292 RESID 4 (F): HA 5.630 5.630 5.490 0.140 RESID 4 (F): C 175.320 175.320 175.477 -0.157 RESID 4 (F): CA 55.210 55.210 55.830 -0.620 RESID 4 (F): CB 41.480 41.480 41.920 -0.440 RESID 4 (F): H 8.610 8.610 8.257 0.353 RESID 5 (V): N 121.000 121.000 123.399 -2.399 RESID 5 (V): HA 4.725 4.725 4.304 0.421 RESID 5 (V): C 174.870 174.870 174.730 0.140 RESID 5 (V): CA 60.620 60.620 61.752 -1.132 RESID 5 (V): CB 34.230 34.230 32.625 1.605 RESID 5 (V): H 9.300 9.300 8.967 0.333 RESID 6 (K): N 127.520 127.520 129.425 -1.905 RESID 6 (K): HA 5.367 5.367 5.332 0.035 RESID 6 (K): C 177.140 177.140 176.640 0.500 RESID 6 (K): CA 54.520 54.520 53.964 0.556 RESID 6 (K): CB 35.050 35.050 34.495 0.555 RESID 6 (K): H 8.820 8.820 9.024 -0.204 RESID 7 (T): N 115.400 115.400 118.269 -2.869 RESID 7 (T): HA 4.970 4.970 4.556 0.414 RESID 7 (T): C 176.910 176.910 176.906 0.004 RESID 7 (T): CA 60.470 60.470 61.472 -1.002 RESID 7 (T): CB 70.630 70.630 69.996 0.634 RESID 7 (T): H 8.730 8.730 8.681 0.049 RESID 8 (L): N 121.330 121.330 118.397 2.933 RESID 8 (L): HA 4.310 4.310 4.541 -0.231 RESID 8 (L): C 178.800 178.800 177.334 1.466 RESID 8 (L): CA 57.580 57.580 57.528 0.052 RESID 8 (L): CB 41.970 41.970 40.800 1.170 RESID 8 (L): H 9.100 9.100 8.449 0.651 RESID 9 (T): N 105.590 105.590 110.369 -4.779 RESID 9 (T): HA 4.428 4.428 4.382 0.046 RESID 9 (T): C 175.520 175.520 175.704 -0.184 RESID 9 (T): CA 61.400 61.400 61.591 -0.191 RESID 9 (T): CB 69.140 69.140 68.966 0.174 RESID 9 (T): H 7.630 7.630 7.692 -0.062 RESID 10 (G): N 108.890 108.890 109.933 -1.043 RESID 10 (G): C 174.070 174.070 173.340 0.730 RESID 10 (G): CA 45.460 45.460 45.086 0.374 RESID 10 (G): H 7.810 7.810 7.859 -0.049 RESID 11 (K): N 121.600 121.600 121.393 0.207 RESID 11 (K): HA 4.361 4.361 4.264 0.097 RESID 11 (K): C 175.940 175.940 175.733 0.207 RESID 11 (K): CA 56.280 56.280 56.714 -0.434 RESID 11 (K): CB 33.200 33.200 33.178 0.022 RESID 11 (K): H 7.280 7.280 7.841 -0.561 RESID 12 (T): N 120.440 120.440 122.044 -1.604 RESID 12 (T): HA 5.046 5.046 4.801 0.245 RESID 12 (T): C 174.320 174.320 174.281 0.039 RESID 12 (T): CA 62.390 62.390 62.518 -0.128 RESID 12 (T): CB 69.910 69.910 69.604 0.306 RESID 12 (T): H 8.650 8.650 8.240 0.410 RESID 13 (I): N 127.110 127.110 127.707 -0.597 RESID 13 (I): HA 4.544 4.544 4.473 0.071 RESID 13 (I): C 175.220 175.220 175.256 -0.036 RESID 13 (I): CA 59.980 59.980 60.407 -0.428 RESID 13 (I): CB 40.950 40.950 41.272 -0.322 RESID 13 (I): H 9.450 9.450 8.978 0.472 RESID 14 (T): N 121.520 121.520 121.468 0.052 RESID 14 (T): HA 4.964 4.964 4.947 0.017 RESID 14 (T): C 173.790 173.790 173.763 0.027 RESID 14 (T): CA 61.940 61.940 61.593 0.347 RESID 14 (T): CB 69.650 69.650 70.167 -0.517 RESID 14 (T): H 8.710 8.710 8.447 0.263 RESID 15 (L): N 124.800 124.800 127.509 -2.709 RESID 15 (L): HA 4.780 4.780 4.713 0.067 RESID 15 (L): C 174.670 174.670 175.429 -0.759 RESID 15 (L): CA 52.830 52.830 53.805 -0.975 RESID 15 (L): CB 47.070 47.070 45.026 2.045 RESID 15 (L): H 8.710 8.710 8.515 0.195 RESID 16 (E): N 122.160 122.160 123.502 -1.342 RESID 16 (E): HA 4.917 4.917 5.388 -0.471 RESID 16 (E): C 175.860 175.860 176.074 -0.214 RESID 16 (E): CA 54.820 54.820 55.986 -1.166 RESID 16 (E): CB 29.450 29.450 30.579 -1.129 RESID 16 (E): H 8.140 8.140 8.660 -0.520 RESID 17 (V): N 117.210 117.210 119.614 -2.404 RESID 17 (V): HA 4.714 4.714 4.688 0.026 RESID 17 (V): C 174.160 174.160 174.232 -0.072 RESID 17 (V): CA 58.430 58.430 59.824 -1.394 RESID 17 (V): CB 36.400 36.400 35.560 0.840 RESID 17 (V): H 8.900 8.900 8.654 0.246 RESID 18 (E): N 118.990 118.990 120.151 -1.161 RESID 18 (E): HA 5.079 5.079 4.875 0.204 RESID 18 (E): C 176.160 176.160 175.471 0.689 RESID 18 (E): CA 52.720 52.720 52.960 -0.240 RESID 18 (E): CB 30.310 30.310 30.748 -0.438 RESID 18 (E): H 8.640 8.640 8.629 0.011 RESID 19 (P): HA 4.141 4.141 4.458 -0.317 RESID 19 (P): C 175.310 175.310 177.612 -2.302 RESID 19 (P): CA 65.470 65.470 64.945 0.525 RESID 19 (P): CB 31.950 31.950 32.060 -0.110 RESID 20 (S): N 103.400 103.400 112.287 -8.887 RESID 20 (S): HA 4.370 4.370 4.459 -0.089 RESID 20 (S): C 174.660 174.660 174.286 0.374 RESID 20 (S): CA 57.400 57.400 59.265 -1.865 RESID 20 (S): CB 63.370 63.370 62.836 0.534 RESID 20 (S): H 7.040 7.040 8.300 -1.260 RESID 21 (D): N 123.480 123.480 123.139 0.341 RESID 21 (D): HA 4.695 4.695 4.793 -0.098 RESID 21 (D): C 176.360 176.360 175.381 0.979 RESID 21 (D): CA 55.700 55.700 54.757 0.943 RESID 21 (D): CB 40.800 40.800 41.696 -0.895 RESID 21 (D): H 8.030 8.030 7.724 0.306 RESID 22 (T): N 108.800 108.800 110.358 -1.558 RESID 22 (T): HA 4.920 4.920 4.963 -0.043 RESID 22 (T): C 176.750 176.750 176.162 0.588 RESID 22 (T): CA 59.690 59.690 60.387 -0.697 RESID 22 (T): CB 71.200 71.200 71.446 -0.246 RESID 22 (T): H 7.900 7.900 8.088 -0.188 RESID 23 (I): N 121.190 121.190 121.973 -0.783 RESID 23 (I): HA 3.657 3.657 3.829 -0.172 RESID 23 (I): C 179.040 179.040 177.654 1.386 RESID 23 (I): CA 62.260 62.260 62.168 0.092 RESID 23 (I): CB 34.350 34.350 36.141 -1.791 RESID 23 (I): H 8.560 8.560 8.591 -0.031 RESID 24 (E): N 120.830 120.830 121.290 -0.460 RESID 24 (E): HA 3.917 3.917 3.831 0.086 RESID 24 (E): C 178.640 178.640 178.621 0.019 RESID 24 (E): CA 60.220 60.220 60.328 -0.108 RESID 24 (E): CB 28.280 28.280 29.425 -1.145 RESID 24 (E): H 9.760 9.760 8.776 0.984 RESID 25 (N): N 120.570 120.570 117.961 2.609 RESID 25 (N): HA 4.525 4.525 4.424 0.101 RESID 25 (N): C 178.380 178.380 178.017 0.363 RESID 25 (N): CA 56.060 56.060 56.228 -0.168 RESID 25 (N): CB 38.450 38.450 38.583 -0.133 RESID 25 (N): H 7.920 7.920 7.795 0.125 RESID 26 (V): N 121.710 121.710 120.187 1.523 RESID 26 (V): HA 3.397 3.397 3.620 -0.223 RESID 26 (V): C 177.950 177.950 177.926 0.024 RESID 26 (V): CA 67.660 67.660 66.126 1.534 RESID 26 (V): CB 30.840 30.840 31.090 -0.249 RESID 26 (V): H 8.070 8.070 8.066 0.004 RESID 27 (K): N 118.860 118.860 119.791 -0.931 RESID 27 (K): HA 4.580 4.580 3.942 0.638 RESID 27 (K): C 180.550 180.550 178.998 1.552 RESID 27 (K): CA 59.250 59.250 59.937 -0.687 RESID 27 (K): CB 33.730 33.730 32.153 1.577 RESID 27 (K): H 8.560 8.560 8.541 0.019 RESID 28 (A): N 123.440 123.440 119.579 3.861 RESID 28 (A): HA 4.160 4.160 4.241 -0.081 RESID 28 (A): C 180.300 180.300 178.751 1.549 RESID 28 (A): CA 55.370 55.370 54.420 0.950 RESID 28 (A): CB 17.710 17.710 18.417 -0.707 RESID 28 (A): H 8.060 8.060 8.191 -0.131 RESID 29 (K): N 119.940 119.940 120.014 -0.074 RESID 29 (K): HA 4.207 4.207 4.078 0.129 RESID 29 (K): C 180.320 180.320 179.134 1.186 RESID 29 (K): CA 59.650 59.650 59.256 0.394 RESID 29 (K): CB 33.290 33.290 32.365 0.925 RESID 29 (K): H 7.850 7.850 7.486 0.364 RESID 30 (I): N 121.080 121.080 120.707 0.373 RESID 30 (I): HA 3.507 3.507 3.588 -0.081 RESID 30 (I): C 178.310 178.310 177.510 0.800 RESID 30 (I): CA 66.150 66.150 65.127 1.023 RESID 30 (I): CB 36.800 36.800 37.482 -0.682 RESID 30 (I): H 8.280 8.280 7.981 0.299 RESID 31 (Q): N 123.490 123.490 120.970 2.520 RESID 31 (Q): HA 3.829 3.829 4.073 -0.244 RESID 31 (Q): C 178.890 178.890 178.388 0.502 RESID 31 (Q): CA 60.000 60.000 59.240 0.760 RESID 31 (Q): CB 27.720 27.720 28.618 -0.898 RESID 31 (Q): H 8.580 8.580 8.498 0.082 RESID 32 (D): N 119.360 119.360 119.314 0.046 RESID 32 (D): HA 4.354 4.354 4.418 -0.064 RESID 32 (D): C 177.250 177.250 178.087 -0.837 RESID 32 (D): CA 57.190 57.190 56.837 0.352 RESID 32 (D): CB 40.580 40.580 40.830 -0.250 RESID 32 (D): H 8.010 8.010 8.431 -0.421 RESID 33 (K): N 115.130 115.130 117.458 -2.328 RESID 33 (K): HA 4.337 4.337 4.272 0.065 RESID 33 (K): C 177.870 177.870 178.081 -0.211 RESID 33 (K): CA 58.050 58.050 58.576 -0.526 RESID 33 (K): CB 34.170 34.170 33.613 0.557 RESID 33 (K): H 7.430 7.430 7.637 -0.207 RESID 34 (E): N 113.870 113.870 114.584 -0.714 RESID 34 (E): HA 4.625 4.625 4.437 0.188 RESID 34 (E): C 177.840 177.840 177.630 0.210 RESID 34 (E): CA 55.170 55.170 56.074 -0.904 RESID 34 (E): CB 32.660 32.660 31.486 1.174 RESID 34 (E): H 8.740 8.740 8.268 0.472 RESID 35 (G): N 108.650 108.650 109.369 -0.719 RESID 35 (G): C 173.960 173.960 174.308 -0.348 RESID 35 (G): CA 46.080 46.080 45.733 0.347 RESID 35 (G): H 8.530 8.530 8.492 0.038 RESID 36 (I): N 119.880 119.880 122.765 -2.885 RESID 36 (I): HA 4.445 4.445 4.281 0.164 RESID 36 (I): C 173.590 173.590 174.494 -0.904 RESID 36 (I): CA 57.750 57.750 58.055 -0.305 RESID 36 (I): CB 40.580 40.580 38.204 2.376 RESID 36 (I): H 6.150 6.150 7.706 -1.556 RESID 37 (P): HA 4.634 4.634 4.902 -0.268 RESID 37 (P): C 176.940 176.940 176.288 0.652 RESID 37 (P): CA 61.660 61.660 60.858 0.802 RESID 37 (P): CB 31.850 31.850 31.371 0.479 RESID 38 (P): HA 4.117 4.117 4.159 -0.042 RESID 38 (P): C 178.320 178.320 178.615 -0.295 RESID 38 (P): CA 66.260 66.260 66.353 -0.093 RESID 38 (P): CB 32.890 32.890 31.752 1.138 RESID 39 (D): N 113.380 113.380 114.897 -1.517 RESID 39 (D): HA 4.430 4.430 4.444 -0.014 RESID 39 (D): C 177.090 177.090 177.633 -0.543 RESID 39 (D): CA 55.640 55.640 56.573 -0.933 RESID 39 (D): CB 39.540 39.540 40.284 -0.744 RESID 39 (D): H 8.550 8.550 8.541 0.009 RESID 40 (Q): N 116.780 116.780 115.495 1.285 RESID 40 (Q): HA 4.464 4.464 4.315 0.149 RESID 40 (Q): C 175.380 175.380 175.382 -0.002 RESID 40 (Q): CA 55.640 55.640 55.733 -0.092 RESID 40 (Q): CB 30.140 30.140 29.165 0.975 RESID 40 (Q): H 7.820 7.820 8.036 -0.216 RESID 41 (Q): N 117.720 117.720 116.409 1.311 RESID 41 (Q): HA 4.244 4.244 5.153 -0.909 RESID 41 (Q): C 176.300 176.300 175.139 1.161 RESID 41 (Q): CA 56.470 56.470 54.227 2.243 RESID 41 (Q): CB 31.650 31.650 31.826 -0.176 RESID 41 (Q): H 7.480 7.480 7.348 0.132 RESID 42 (R): N 122.680 122.680 121.324 1.356 RESID 42 (R): HA 4.500 4.500 4.688 -0.188 RESID 42 (R): C 174.050 174.050 174.209 -0.159 RESID 42 (R): CA 55.050 55.050 55.032 0.018 RESID 42 (R): CB 31.750 31.750 34.175 -2.425 RESID 42 (R): H 8.530 8.530 8.503 0.027 RESID 43 (L): N 124.040 124.040 123.918 0.122 RESID 43 (L): C 175.290 175.290 175.325 -0.035 RESID 43 (L): CA 52.980 52.980 53.888 -0.908 RESID 43 (L): CB 45.790 45.790 44.623 1.167 RESID 43 (L): H 8.820 8.820 8.811 0.009 RESID 44 (I): N 121.920 121.920 121.830 0.090 RESID 44 (I): HA 4.992 4.992 4.815 0.177 RESID 44 (I): C 176.060 176.060 174.197 1.863 RESID 44 (I): CA 58.980 58.980 60.411 -1.431 RESID 44 (I): CB 41.420 41.420 41.610 -0.190 RESID 44 (I): H 9.030 9.030 8.791 0.239 RESID 45 (F): N 125.390 125.390 127.060 -1.670 RESID 45 (F): HA 5.045 5.045 5.071 -0.026 RESID 45 (F): C 174.470 174.470 174.466 0.004 RESID 45 (F): CA 57.020 57.020 56.229 0.791 RESID 45 (F): CB 43.760 43.760 43.041 0.719 RESID 45 (F): H 8.830 8.830 9.052 -0.222 RESID 46 (A): N 132.200 132.200 130.251 1.949 RESID 46 (A): HA 3.690 3.690 3.665 0.025 RESID 46 (A): C 177.290 177.290 177.264 0.026 RESID 46 (A): CA 52.540 52.540 52.865 -0.325 RESID 46 (A): CB 16.570 16.570 16.399 0.171 RESID 46 (A): H 8.810 8.810 9.040 -0.230 RESID 47 (G): N 102.340 102.340 104.440 -2.100 RESID 47 (G): C 173.810 173.810 174.591 -0.781 RESID 47 (G): CA 45.350 45.350 45.406 -0.056 RESID 47 (G): H 8.130 8.130 8.595 -0.465 RESID 48 (K): N 121.570 121.570 121.579 -0.009 RESID 48 (K): HA 4.622 4.622 4.620 0.002 RESID 48 (K): C 174.700 174.700 175.055 -0.355 RESID 48 (K): CA 54.550 54.550 54.888 -0.338 RESID 48 (K): CB 34.530 34.530 33.979 0.551 RESID 48 (K): H 7.980 7.980 7.685 0.295 RESID 49 (Q): N 122.410 122.410 124.213 -1.803 RESID 49 (Q): HA 4.560 4.560 4.798 -0.238 RESID 49 (Q): C 175.670 175.670 175.733 -0.063 RESID 49 (Q): CA 55.740 55.740 55.343 0.398 RESID 49 (Q): CB 29.000 29.000 29.579 -0.579 RESID 49 (Q): H 8.600 8.600 8.512 0.088 RESID 50 (L): N 125.520 125.520 128.055 -2.535 RESID 50 (L): HA 4.090 4.090 4.147 -0.057 RESID 50 (L): C 176.660 176.660 176.206 0.454 RESID 50 (L): CA 54.240 54.240 53.959 0.281 RESID 50 (L): CB 41.570 41.570 42.125 -0.555 RESID 50 (L): H 8.530 8.530 8.111 0.419 RESID 51 (E): N 122.940 122.940 124.104 -1.164 RESID 51 (E): HA 4.488 4.488 4.425 0.063 RESID 51 (E): C 175.870 175.870 177.192 -1.322 RESID 51 (E): CA 55.960 55.960 55.618 0.342 RESID 51 (E): CB 31.570 31.570 31.526 0.044 RESID 51 (E): H 8.400 8.400 8.421 -0.021 RESID 52 (D): N 120.030 120.030 127.078 -7.048 RESID 52 (D): HA 4.359 4.359 4.409 -0.050 RESID 52 (D): C 177.330 177.330 178.074 -0.744 RESID 52 (D): CA 56.960 56.960 57.503 -0.543 RESID 52 (D): CB 40.850 40.850 40.418 0.432 RESID 52 (D): H 8.160 8.160 8.832 -0.672 RESID 53 (G): N 106.660 106.660 105.261 1.399 RESID 53 (G): C 174.870 174.870 174.287 0.583 RESID 53 (G): CA 45.170 45.170 45.166 0.004 RESID 53 (G): H 9.390 9.390 8.596 0.794 RESID 54 (R): N 119.050 119.050 119.815 -0.765 RESID 54 (R): HA 4.695 4.695 4.667 0.028 RESID 54 (R): C 175.350 175.350 175.055 0.295 RESID 54 (R): CA 54.390 54.390 53.899 0.491 RESID 54 (R): CB 32.650 32.650 32.679 -0.029 RESID 54 (R): H 7.460 7.460 7.428 0.032 RESID 55 (T): N 108.400 108.400 111.951 -3.551 RESID 55 (T): HA 5.240 5.240 5.238 0.002 RESID 55 (T): C 176.560 176.560 176.049 0.511 RESID 55 (T): CA 59.690 59.690 60.043 -0.353 RESID 55 (T): CB 72.260 72.260 71.425 0.835 RESID 55 (T): H 8.730 8.730 9.140 -0.410 RESID 56 (L): N 117.920 117.920 122.358 -4.438 RESID 56 (L): HA 4.060 4.060 4.035 0.025 RESID 56 (L): C 180.810 180.810 178.940 1.870 RESID 56 (L): CA 58.710 58.710 58.722 -0.012 RESID 56 (L): CB 40.370 40.370 41.467 -1.097 RESID 56 (L): H 8.140 8.140 8.607 -0.467 RESID 57 (S): N 113.330 113.330 115.182 -1.852 RESID 57 (S): HA 4.370 4.370 4.220 0.150 RESID 57 (S): C 178.310 178.310 176.856 1.454 RESID 57 (S): CA 61.080 61.080 62.088 -1.008 RESID 57 (S): CB 62.530 62.530 62.724 -0.194 RESID 57 (S): H 8.470 8.470 8.086 0.384 RESID 58 (D): N 124.190 124.190 121.844 2.346 RESID 58 (D): HA 4.296 4.296 4.369 -0.073 RESID 58 (D): C 177.400 177.400 177.041 0.359 RESID 58 (D): CA 57.180 57.180 56.501 0.679 RESID 58 (D): CB 40.100 40.100 40.301 -0.201 RESID 58 (D): H 7.930 7.930 7.794 0.136 RESID 59 (Y): N 115.510 115.510 115.833 -0.323 RESID 59 (Y): HA 4.670 4.670 4.583 0.087 RESID 59 (Y): C 174.700 174.700 175.306 -0.606 RESID 59 (Y): CA 58.250 58.250 57.214 1.036 RESID 59 (Y): CB 40.070 40.070 38.448 1.622 RESID 59 (Y): H 7.250 7.250 7.321 -0.071 RESID 60 (N): N 115.900 115.900 117.243 -1.343 RESID 60 (N): HA 4.355 4.355 4.381 -0.026 RESID 60 (N): C 174.340 174.340 174.607 -0.267 RESID 60 (N): CA 54.120 54.120 54.349 -0.229 RESID 60 (N): CB 37.410 37.410 37.176 0.234 RESID 60 (N): H 8.150 8.150 7.681 0.469 RESID 61 (I): N 118.600 118.600 119.722 -1.122 RESID 61 (I): HA 3.393 3.393 3.709 -0.316 RESID 61 (I): C 174.610 174.610 175.262 -0.652 RESID 61 (I): CA 62.420 62.420 62.343 0.077 RESID 61 (I): CB 36.740 36.740 37.971 -1.231 RESID 61 (I): H 7.250 7.250 7.905 -0.655 RESID 62 (Q): N 124.740 124.740 123.784 0.956 RESID 62 (Q): HA 4.506 4.506 4.908 -0.402 RESID 62 (Q): C 175.970 175.970 175.381 0.589 RESID 62 (Q): CA 53.660 53.660 53.507 0.153 RESID 62 (Q): CB 31.650 31.650 33.701 -2.051 RESID 62 (Q): H 7.610 7.610 7.996 -0.386 RESID 63 (K): N 120.300 120.300 121.208 -0.908 RESID 63 (K): HA 4.001 4.001 4.034 -0.033 RESID 63 (K): C 175.810 175.810 176.923 -1.113 RESID 63 (K): CA 57.790 57.790 57.909 -0.119 RESID 63 (K): CB 32.650 32.650 32.156 0.494 RESID 63 (K): H 8.490 8.490 8.710 -0.220 RESID 64 (E): N 113.950 113.950 118.917 -4.967 RESID 64 (E): HA 3.465 3.465 3.942 -0.477 RESID 64 (E): C 175.250 175.250 176.347 -1.097 RESID 64 (E): CA 57.890 57.890 58.056 -0.166 RESID 64 (E): CB 25.900 25.900 28.433 -2.533 RESID 64 (E): H 9.280 9.280 9.073 0.207 RESID 65 (S): N 114.730 114.730 116.591 -1.861 RESID 65 (S): HA 4.640 4.640 4.515 0.125 RESID 65 (S): C 172.160 172.160 173.654 -1.494 RESID 65 (S): CA 60.890 60.890 60.630 0.260 RESID 65 (S): CB 64.910 64.910 64.281 0.630 RESID 65 (S): H 7.670 7.670 7.365 0.305 RESID 66 (T): N 117.110 117.110 119.364 -2.254 RESID 66 (T): HA 5.270 5.270 5.004 0.266 RESID 66 (T): C 173.950 173.950 174.361 -0.411 RESID 66 (T): CA 62.340 62.340 61.923 0.417 RESID 66 (T): CB 70.080 70.080 70.710 -0.630 RESID 66 (T): H 8.730 8.730 8.510 0.220 RESID 67 (L): N 127.110 127.110 127.736 -0.626 RESID 67 (L): HA 5.060 5.060 5.003 0.057 RESID 67 (L): C 175.770 175.770 175.867 -0.097 RESID 67 (L): CA 53.900 53.900 54.260 -0.359 RESID 67 (L): CB 44.260 44.260 43.523 0.737 RESID 67 (L): H 9.410 9.410 8.924 0.486 RESID 68 (H): N 118.380 118.380 121.662 -3.282 RESID 68 (H): HA 5.240 5.240 5.175 0.065 RESID 68 (H): C 173.150 173.150 173.819 -0.669 RESID 68 (H): CA 55.000 55.000 54.090 0.910 RESID 68 (H): CB 30.530 30.530 31.333 -0.803 RESID 68 (H): H 9.230 9.230 9.137 0.093 RESID 69 (L): N 124.460 124.460 130.197 -5.737 RESID 69 (L): HA 5.190 5.190 5.351 -0.161 RESID 69 (L): C 175.270 175.270 174.096 1.174 RESID 69 (L): CA 53.890 53.890 53.291 0.599 RESID 69 (L): CB 44.380 44.380 44.940 -0.559 RESID 69 (L): H 8.340 8.340 8.633 -0.293 RESID 70 (V): N 126.940 126.940 127.100 -0.160 RESID 70 (V): HA 4.350 4.350 4.330 0.020 RESID 70 (V): C 174.000 174.000 174.106 -0.106 RESID 70 (V): CA 60.800 60.800 61.596 -0.797 RESID 70 (V): CB 34.910 34.910 33.547 1.363 RESID 70 (V): H 9.200 9.200 8.736 0.464 RESID 71 (L): N 123.130 123.130 126.765 -3.635 RESID 71 (L): HA 5.060 5.060 5.539 -0.479 RESID 71 (L): C 177.830 177.830 176.143 1.687 RESID 71 (L): CA 53.940 53.940 53.164 0.775 RESID 71 (L): CB 42.850 42.850 45.601 -2.751 RESID 71 (L): H 8.120 8.120 8.414 -0.294 RESID 72 (R): N 123.490 123.490 122.371 1.119 RESID 72 (R): HA 4.301 4.301 4.682 -0.381 RESID 72 (R): C 175.350 175.350 174.251 1.099 RESID 72 (R): CA 55.610 55.610 55.291 0.319 RESID 72 (R): CB 31.350 31.350 31.614 -0.264 RESID 72 (R): H 8.580 8.580 8.268 0.312 N HA C CA CB H RESID 3 (I): -1.722 -0.227 -1.066 0.662 0.404 -0.048 RESID 4 (F): -0.292 0.140 -0.157 -0.620 -0.440 0.353 RESID 5 (V): -2.399 0.421 0.140 -1.132 1.605 0.333 RESID 6 (K): -1.905 0.035 0.500 0.556 0.555 -0.204 RESID 7 (T): -2.869 0.414 0.004 -1.002 0.634 0.049 RESID 8 (L): 2.933 -0.231 1.466 0.052 1.170 0.651 RESID 9 (T): -4.779 0.046 -0.184 -0.191 0.174 -0.062 RESID 10 (G): -1.043 ----- 0.730 0.374 ----- -0.049 RESID 11 (K): 0.207 0.097 0.207 -0.434 0.022 -0.561 RESID 12 (T): -1.604 0.245 0.039 -0.128 0.306 0.410 RESID 13 (I): -0.597 0.071 -0.036 -0.428 -0.322 0.472 RESID 14 (T): 0.052 0.017 0.027 0.347 -0.517 0.263 RESID 15 (L): -2.709 0.067 -0.759 -0.975 2.045 0.195 RESID 16 (E): -1.342 -0.471 -0.214 -1.166 -1.129 -0.520 RESID 17 (V): -2.404 0.026 -0.072 -1.394 0.840 0.246 RESID 18 (E): -1.161 0.204 0.689 -0.240 -0.438 0.011 RESID 19 (P): ----- -0.317 -2.302 0.525 -0.110 ----- RESID 20 (S): -8.887 -0.089 0.374 -1.865 0.534 -1.260 RESID 21 (D): 0.341 -0.098 0.979 0.943 -0.895 0.306 RESID 22 (T): -1.558 -0.043 0.588 -0.697 -0.246 -0.188 RESID 23 (I): -0.783 -0.172 1.386 0.092 -1.791 -0.031 RESID 24 (E): -0.460 0.086 0.019 -0.108 -1.145 0.984 RESID 25 (N): 2.609 0.101 0.363 -0.168 -0.133 0.125 RESID 26 (V): 1.523 -0.223 0.024 1.534 -0.249 0.004 RESID 27 (K): -0.931 0.638 1.552 -0.687 1.577 0.019 RESID 28 (A): 3.861 -0.081 1.549 0.950 -0.707 -0.131 RESID 29 (K): -0.074 0.129 1.186 0.394 0.925 0.364 RESID 30 (I): 0.373 -0.081 0.800 1.023 -0.682 0.299 RESID 31 (Q): 2.520 -0.244 0.502 0.760 -0.898 0.082 RESID 32 (D): 0.046 -0.064 -0.837 0.352 -0.250 -0.421 RESID 33 (K): -2.328 0.065 -0.211 -0.526 0.557 -0.207 RESID 34 (E): -0.714 0.188 0.210 -0.904 1.174 0.472 RESID 35 (G): -0.719 ----- -0.348 0.347 ----- 0.038 RESID 36 (I): -2.885 0.164 -0.904 -0.305 2.376 -1.556 RESID 37 (P): ----- -0.268 0.652 0.802 0.479 ----- RESID 38 (P): ----- -0.042 -0.295 -0.093 1.138 ----- RESID 39 (D): -1.517 -0.014 -0.543 -0.933 -0.744 0.009 RESID 40 (Q): 1.285 0.149 -0.002 -0.092 0.975 -0.216 RESID 41 (Q): 1.311 -0.909 1.161 2.243 -0.176 0.132 RESID 42 (R): 1.356 -0.188 -0.159 0.018 -2.425 0.027 RESID 43 (L): 0.122 ----- -0.035 -0.908 1.167 0.009 RESID 44 (I): 0.090 0.177 1.863 -1.431 -0.190 0.239 RESID 45 (F): -1.670 -0.026 0.004 0.791 0.719 -0.222 RESID 46 (A): 1.949 0.025 0.026 -0.325 0.171 -0.230 RESID 47 (G): -2.100 ----- -0.781 -0.056 ----- -0.465 RESID 48 (K): -0.009 0.002 -0.355 -0.338 0.551 0.295 RESID 49 (Q): -1.803 -0.238 -0.063 0.398 -0.579 0.088 RESID 50 (L): -2.535 -0.057 0.454 0.281 -0.555 0.419 RESID 51 (E): -1.164 0.063 -1.322 0.342 0.044 -0.021 RESID 52 (D): -7.048 -0.050 -0.744 -0.543 0.432 -0.672 RESID 53 (G): 1.399 ----- 0.583 0.004 ----- 0.794 RESID 54 (R): -0.765 0.028 0.295 0.491 -0.029 0.032 RESID 55 (T): -3.551 0.002 0.511 -0.353 0.835 -0.410 RESID 56 (L): -4.438 0.025 1.870 -0.012 -1.097 -0.467 RESID 57 (S): -1.852 0.150 1.454 -1.008 -0.194 0.384 RESID 58 (D): 2.346 -0.073 0.359 0.679 -0.201 0.136 RESID 59 (Y): -0.323 0.087 -0.606 1.036 1.622 -0.071 RESID 60 (N): -1.343 -0.026 -0.267 -0.229 0.234 0.469 RESID 61 (I): -1.122 -0.316 -0.652 0.077 -1.231 -0.655 RESID 62 (Q): 0.956 -0.402 0.589 0.153 -2.051 -0.386 RESID 63 (K): -0.908 -0.033 -1.113 -0.119 0.494 -0.220 RESID 64 (E): -4.967 -0.477 -1.097 -0.166 -2.533 0.207 RESID 65 (S): -1.861 0.125 -1.494 0.260 0.630 0.305 RESID 66 (T): -2.254 0.266 -0.411 0.417 -0.630 0.220 RESID 67 (L): -0.626 0.057 -0.097 -0.359 0.737 0.486 RESID 68 (H): -3.282 0.065 -0.669 0.910 -0.803 0.093 RESID 69 (L): -5.737 -0.161 1.174 0.599 -0.559 -0.293 RESID 70 (V): -0.160 0.020 -0.106 -0.797 1.363 0.464 RESID 71 (L): -3.635 -0.479 1.687 0.775 -2.751 -0.294 RESID 72 (R): 1.119 -0.381 1.099 0.319 -0.264 0.312 DATA CS_STAT_INFO N RMS: 2.497 ppm Count: 68 Average Difference: 1.038 +/- 2.288 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 74 Average Difference: -0.011 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 71 Average Difference: -0.132 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 0.726 ppm Count: 71 Average Difference: 0.018 +/- 0.731 ppm DATA CS_STAT_INFO CB RMS: 1.039 ppm Count: 67 Average Difference: -0.010 +/- 1.046 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 68 Average Difference: -0.021 +/- 0.423 ppm ############################################################################ For conformer 175: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.129 3.091 RESID 2 (Q): HA 5.249 5.249 5.420 -0.171 RESID 2 (Q): C 175.920 175.920 175.565 0.355 RESID 2 (Q): CA 55.080 55.080 54.452 0.628 RESID 2 (Q): CB 30.760 30.760 31.249 -0.489 RESID 2 (Q): H 8.900 8.900 8.353 0.547 RESID 3 (I): N 115.340 115.340 115.162 0.178 RESID 3 (I): HA 4.213 4.213 4.253 -0.040 RESID 3 (I): C 172.450 172.450 173.121 -0.671 RESID 3 (I): CA 59.570 59.570 59.327 0.243 RESID 3 (I): CB 42.210 42.210 42.068 0.142 RESID 3 (I): H 8.320 8.320 8.714 -0.394 RESID 4 (F): N 118.110 118.110 118.714 -0.604 RESID 4 (F): HA 5.630 5.630 5.446 0.184 RESID 4 (F): C 175.320 175.320 175.050 0.270 RESID 4 (F): CA 55.210 55.210 55.714 -0.504 RESID 4 (F): CB 41.480 41.480 41.681 -0.201 RESID 4 (F): H 8.610 8.610 8.458 0.152 RESID 5 (V): N 121.000 121.000 122.168 -1.168 RESID 5 (V): HA 4.725 4.725 4.711 0.014 RESID 5 (V): C 174.870 174.870 175.123 -0.253 RESID 5 (V): CA 60.620 60.620 61.243 -0.623 RESID 5 (V): CB 34.230 34.230 34.531 -0.301 RESID 5 (V): H 9.300 9.300 9.074 0.226 RESID 6 (K): N 127.520 127.520 127.057 0.463 RESID 6 (K): HA 5.367 5.367 5.524 -0.158 RESID 6 (K): C 177.140 177.140 176.838 0.302 RESID 6 (K): CA 54.520 54.520 54.492 0.028 RESID 6 (K): CB 35.050 35.050 35.401 -0.351 RESID 6 (K): H 8.820 8.820 8.826 -0.006 RESID 7 (T): N 115.400 115.400 114.508 0.892 RESID 7 (T): HA 4.970 4.970 4.568 0.402 RESID 7 (T): C 176.910 176.910 176.783 0.127 RESID 7 (T): CA 60.470 60.470 61.069 -0.599 RESID 7 (T): CB 70.630 70.630 70.242 0.388 RESID 7 (T): H 8.730 8.730 8.607 0.123 RESID 8 (L): N 121.330 121.330 122.118 -0.788 RESID 8 (L): HA 4.310 4.310 4.144 0.166 RESID 8 (L): C 178.800 178.800 177.914 0.886 RESID 8 (L): CA 57.580 57.580 57.297 0.283 RESID 8 (L): CB 41.970 41.970 41.254 0.716 RESID 8 (L): H 9.100 9.100 9.023 0.077 RESID 9 (T): N 105.590 105.590 109.231 -3.641 RESID 9 (T): HA 4.428 4.428 4.371 0.057 RESID 9 (T): C 175.520 175.520 175.524 -0.004 RESID 9 (T): CA 61.400 61.400 61.774 -0.374 RESID 9 (T): CB 69.140 69.140 69.225 -0.086 RESID 9 (T): H 7.630 7.630 7.710 -0.080 RESID 10 (G): N 108.890 108.890 110.172 -1.282 RESID 10 (G): C 174.070 174.070 174.056 0.014 RESID 10 (G): CA 45.460 45.460 44.976 0.484 RESID 10 (G): H 7.810 7.810 7.676 0.134 RESID 11 (K): N 121.600 121.600 121.658 -0.058 RESID 11 (K): HA 4.361 4.361 4.374 -0.013 RESID 11 (K): C 175.940 175.940 175.849 0.091 RESID 11 (K): CA 56.280 56.280 56.499 -0.219 RESID 11 (K): CB 33.200 33.200 33.546 -0.346 RESID 11 (K): H 7.280 7.280 7.790 -0.510 RESID 12 (T): N 120.440 120.440 119.970 0.470 RESID 12 (T): HA 5.046 5.046 5.103 -0.057 RESID 12 (T): C 174.320 174.320 174.578 -0.258 RESID 12 (T): CA 62.390 62.390 62.120 0.270 RESID 12 (T): CB 69.910 69.910 69.676 0.234 RESID 12 (T): H 8.650 8.650 8.252 0.398 RESID 13 (I): N 127.110 127.110 129.352 -2.242 RESID 13 (I): HA 4.544 4.544 4.369 0.175 RESID 13 (I): C 175.220 175.220 175.239 -0.019 RESID 13 (I): CA 59.980 59.980 60.779 -0.799 RESID 13 (I): CB 40.950 40.950 39.733 1.217 RESID 13 (I): H 9.450 9.450 9.230 0.220 RESID 14 (T): N 121.520 121.520 124.106 -2.586 RESID 14 (T): HA 4.964 4.964 4.830 0.134 RESID 14 (T): C 173.790 173.790 173.630 0.160 RESID 14 (T): CA 61.940 61.940 62.796 -0.856 RESID 14 (T): CB 69.650 69.650 69.453 0.197 RESID 14 (T): H 8.710 8.710 8.714 -0.004 RESID 15 (L): N 124.800 124.800 127.129 -2.329 RESID 15 (L): HA 4.780 4.780 4.738 0.042 RESID 15 (L): C 174.670 174.670 175.097 -0.427 RESID 15 (L): CA 52.830 52.830 53.356 -0.526 RESID 15 (L): CB 47.070 47.070 44.515 2.555 RESID 15 (L): H 8.710 8.710 9.005 -0.295 RESID 16 (E): N 122.160 122.160 125.214 -3.054 RESID 16 (E): HA 4.917 4.917 5.156 -0.239 RESID 16 (E): C 175.860 175.860 175.441 0.419 RESID 16 (E): CA 54.820 54.820 54.461 0.359 RESID 16 (E): CB 29.450 29.450 29.538 -0.088 RESID 16 (E): H 8.140 8.140 8.686 -0.546 RESID 17 (V): N 117.210 117.210 118.078 -0.868 RESID 17 (V): HA 4.714 4.714 5.177 -0.463 RESID 17 (V): C 174.160 174.160 174.551 -0.391 RESID 17 (V): CA 58.430 58.430 59.152 -0.722 RESID 17 (V): CB 36.400 36.400 35.791 0.609 RESID 17 (V): H 8.900 8.900 8.854 0.046 RESID 18 (E): N 118.990 118.990 122.876 -3.886 RESID 18 (E): HA 5.079 5.079 4.879 0.200 RESID 18 (E): C 176.160 176.160 175.166 0.994 RESID 18 (E): CA 52.720 52.720 52.590 0.130 RESID 18 (E): CB 30.310 30.310 30.569 -0.259 RESID 18 (E): H 8.640 8.640 8.753 -0.113 RESID 19 (P): HA 4.141 4.141 4.334 -0.193 RESID 19 (P): C 175.310 175.310 177.572 -2.262 RESID 19 (P): CA 65.470 65.470 65.636 -0.166 RESID 19 (P): CB 31.950 31.950 31.991 -0.040 RESID 20 (S): N 103.400 103.400 109.105 -5.705 RESID 20 (S): HA 4.370 4.370 4.349 0.021 RESID 20 (S): C 174.660 174.660 174.503 0.157 RESID 20 (S): CA 57.400 57.400 58.910 -1.510 RESID 20 (S): CB 63.370 63.370 62.866 0.504 RESID 20 (S): H 7.040 7.040 7.998 -0.958 RESID 21 (D): N 123.480 123.480 124.979 -1.499 RESID 21 (D): HA 4.695 4.695 4.754 -0.059 RESID 21 (D): C 176.360 176.360 175.917 0.443 RESID 21 (D): CA 55.700 55.700 54.823 0.877 RESID 21 (D): CB 40.800 40.800 41.371 -0.571 RESID 21 (D): H 8.030 8.030 7.809 0.221 RESID 22 (T): N 108.800 108.800 112.721 -3.921 RESID 22 (T): HA 4.920 4.920 4.761 0.159 RESID 22 (T): C 176.750 176.750 176.264 0.486 RESID 22 (T): CA 59.690 59.690 60.613 -0.923 RESID 22 (T): CB 71.200 71.200 70.863 0.337 RESID 22 (T): H 7.900 7.900 8.204 -0.304 RESID 23 (I): N 121.190 121.190 121.765 -0.575 RESID 23 (I): HA 3.657 3.657 3.709 -0.052 RESID 23 (I): C 179.040 179.040 177.825 1.215 RESID 23 (I): CA 62.260 62.260 63.336 -1.076 RESID 23 (I): CB 34.350 34.350 36.052 -1.702 RESID 23 (I): H 8.560 8.560 9.051 -0.491 RESID 24 (E): N 120.830 120.830 120.881 -0.051 RESID 24 (E): HA 3.917 3.917 3.814 0.103 RESID 24 (E): C 178.640 178.640 178.343 0.297 RESID 24 (E): CA 60.220 60.220 60.307 -0.087 RESID 24 (E): CB 28.280 28.280 29.437 -1.157 RESID 24 (E): H 9.760 9.760 8.709 1.051 RESID 25 (N): N 120.570 120.570 117.704 2.866 RESID 25 (N): HA 4.525 4.525 4.485 0.040 RESID 25 (N): C 178.380 178.380 177.915 0.465 RESID 25 (N): CA 56.060 56.060 56.156 -0.096 RESID 25 (N): CB 38.450 38.450 38.598 -0.148 RESID 25 (N): H 7.920 7.920 7.625 0.295 RESID 26 (V): N 121.710 121.710 120.450 1.260 RESID 26 (V): HA 3.397 3.397 3.676 -0.279 RESID 26 (V): C 177.950 177.950 177.948 0.002 RESID 26 (V): CA 67.660 67.660 66.095 1.565 RESID 26 (V): CB 30.840 30.840 31.124 -0.284 RESID 26 (V): H 8.070 8.070 7.785 0.285 RESID 27 (K): N 118.860 118.860 119.951 -1.091 RESID 27 (K): HA 4.580 4.580 4.168 0.412 RESID 27 (K): C 180.550 180.550 179.317 1.233 RESID 27 (K): CA 59.250 59.250 59.643 -0.393 RESID 27 (K): CB 33.730 33.730 32.246 1.484 RESID 27 (K): H 8.560 8.560 8.406 0.154 RESID 28 (A): N 123.440 123.440 122.065 1.375 RESID 28 (A): HA 4.160 4.160 4.038 0.122 RESID 28 (A): C 180.300 180.300 179.307 0.993 RESID 28 (A): CA 55.370 55.370 55.203 0.168 RESID 28 (A): CB 17.710 17.710 18.306 -0.596 RESID 28 (A): H 8.060 8.060 8.158 -0.098 RESID 29 (K): N 119.940 119.940 118.856 1.084 RESID 29 (K): HA 4.207 4.207 4.041 0.166 RESID 29 (K): C 180.320 180.320 179.092 1.228 RESID 29 (K): CA 59.650 59.650 59.439 0.211 RESID 29 (K): CB 33.290 33.290 32.395 0.895 RESID 29 (K): H 7.850 7.850 7.710 0.140 RESID 30 (I): N 121.080 121.080 120.058 1.022 RESID 30 (I): HA 3.507 3.507 3.691 -0.184 RESID 30 (I): C 178.310 178.310 177.394 0.916 RESID 30 (I): CA 66.150 66.150 65.025 1.125 RESID 30 (I): CB 36.800 36.800 37.702 -0.902 RESID 30 (I): H 8.280 8.280 7.788 0.492 RESID 31 (Q): N 123.490 123.490 120.872 2.618 RESID 31 (Q): HA 3.829 3.829 4.169 -0.340 RESID 31 (Q): C 178.890 178.890 177.995 0.895 RESID 31 (Q): CA 60.000 60.000 59.145 0.855 RESID 31 (Q): CB 27.720 27.720 28.676 -0.956 RESID 31 (Q): H 8.580 8.580 7.919 0.661 RESID 32 (D): N 119.360 119.360 119.639 -0.279 RESID 32 (D): HA 4.354 4.354 4.411 -0.057 RESID 32 (D): C 177.250 177.250 178.310 -1.060 RESID 32 (D): CA 57.190 57.190 56.717 0.473 RESID 32 (D): CB 40.580 40.580 40.908 -0.328 RESID 32 (D): H 8.010 8.010 8.297 -0.287 RESID 33 (K): N 115.130 115.130 118.546 -3.416 RESID 33 (K): HA 4.337 4.337 4.216 0.121 RESID 33 (K): C 177.870 177.870 178.458 -0.588 RESID 33 (K): CA 58.050 58.050 58.566 -0.515 RESID 33 (K): CB 34.170 34.170 33.430 0.740 RESID 33 (K): H 7.430 7.430 7.713 -0.283 RESID 34 (E): N 113.870 113.870 114.191 -0.321 RESID 34 (E): HA 4.625 4.625 4.524 0.101 RESID 34 (E): C 177.840 177.840 176.479 1.361 RESID 34 (E): CA 55.170 55.170 55.610 -0.440 RESID 34 (E): CB 32.660 32.660 30.452 2.208 RESID 34 (E): H 8.740 8.740 8.146 0.594 RESID 35 (G): N 108.650 108.650 108.251 0.399 RESID 35 (G): C 173.960 173.960 174.469 -0.509 RESID 35 (G): CA 46.080 46.080 45.809 0.271 RESID 35 (G): H 8.530 8.530 7.876 0.654 RESID 36 (I): N 119.880 119.880 121.855 -1.975 RESID 36 (I): HA 4.445 4.445 4.322 0.123 RESID 36 (I): C 173.590 173.590 173.783 -0.193 RESID 36 (I): CA 57.750 57.750 57.964 -0.214 RESID 36 (I): CB 40.580 40.580 38.951 1.629 RESID 36 (I): H 6.150 6.150 7.384 -1.234 RESID 37 (P): HA 4.634 4.634 4.507 0.127 RESID 37 (P): C 176.940 176.940 176.008 0.932 RESID 37 (P): CA 61.660 61.660 62.040 -0.380 RESID 37 (P): CB 31.850 31.850 31.436 0.414 RESID 38 (P): HA 4.117 4.117 4.210 -0.093 RESID 38 (P): C 178.320 178.320 178.565 -0.245 RESID 38 (P): CA 66.260 66.260 65.566 0.694 RESID 38 (P): CB 32.890 32.890 31.926 0.964 RESID 39 (D): N 113.380 113.380 115.568 -2.188 RESID 39 (D): HA 4.430 4.430 4.437 -0.007 RESID 39 (D): C 177.090 177.090 177.271 -0.181 RESID 39 (D): CA 55.640 55.640 56.327 -0.687 RESID 39 (D): CB 39.540 39.540 40.472 -0.932 RESID 39 (D): H 8.550 8.550 8.699 -0.149 RESID 40 (Q): N 116.780 116.780 117.173 -0.393 RESID 40 (Q): HA 4.464 4.464 4.318 0.146 RESID 40 (Q): C 175.380 175.380 175.880 -0.500 RESID 40 (Q): CA 55.640 55.640 55.623 0.017 RESID 40 (Q): CB 30.140 30.140 29.469 0.671 RESID 40 (Q): H 7.820 7.820 7.642 0.178 RESID 41 (Q): N 117.720 117.720 119.859 -2.139 RESID 41 (Q): HA 4.244 4.244 4.482 -0.238 RESID 41 (Q): C 176.300 176.300 174.174 2.126 RESID 41 (Q): CA 56.470 56.470 55.515 0.955 RESID 41 (Q): CB 31.650 31.650 29.918 1.732 RESID 41 (Q): H 7.480 7.480 7.757 -0.277 RESID 42 (R): N 122.680 122.680 125.728 -3.048 RESID 42 (R): HA 4.500 4.500 4.647 -0.147 RESID 42 (R): C 174.050 174.050 174.182 -0.132 RESID 42 (R): CA 55.050 55.050 54.839 0.211 RESID 42 (R): CB 31.750 31.750 32.357 -0.607 RESID 42 (R): H 8.530 8.530 8.879 -0.349 RESID 43 (L): N 124.040 124.040 127.929 -3.889 RESID 43 (L): C 175.290 175.290 175.866 -0.576 RESID 43 (L): CA 52.980 52.980 54.133 -1.153 RESID 43 (L): CB 45.790 45.790 43.249 2.541 RESID 43 (L): H 8.820 8.820 8.869 -0.049 RESID 44 (I): N 121.920 121.920 121.814 0.106 RESID 44 (I): HA 4.992 4.992 4.989 0.003 RESID 44 (I): C 176.060 176.060 174.270 1.790 RESID 44 (I): CA 58.980 58.980 60.007 -1.027 RESID 44 (I): CB 41.420 41.420 41.370 0.049 RESID 44 (I): H 9.030 9.030 8.983 0.047 RESID 45 (F): N 125.390 125.390 127.004 -1.614 RESID 45 (F): HA 5.045 5.045 4.897 0.148 RESID 45 (F): C 174.470 174.470 174.705 -0.235 RESID 45 (F): CA 57.020 57.020 55.640 1.380 RESID 45 (F): CB 43.760 43.760 42.643 1.117 RESID 45 (F): H 8.830 8.830 9.016 -0.186 RESID 46 (A): N 132.200 132.200 130.708 1.492 RESID 46 (A): HA 3.690 3.690 3.786 -0.096 RESID 46 (A): C 177.290 177.290 177.702 -0.412 RESID 46 (A): CA 52.540 52.540 52.882 -0.342 RESID 46 (A): CB 16.570 16.570 16.556 0.014 RESID 46 (A): H 8.810 8.810 9.109 -0.299 RESID 47 (G): N 102.340 102.340 102.676 -0.336 RESID 47 (G): C 173.810 173.810 174.337 -0.527 RESID 47 (G): CA 45.350 45.350 45.235 0.115 RESID 47 (G): H 8.130 8.130 8.741 -0.611 RESID 48 (K): N 121.570 121.570 120.848 0.722 RESID 48 (K): HA 4.622 4.622 4.628 -0.006 RESID 48 (K): C 174.700 174.700 175.626 -0.926 RESID 48 (K): CA 54.550 54.550 54.876 -0.326 RESID 48 (K): CB 34.530 34.530 34.615 -0.085 RESID 48 (K): H 7.980 7.980 8.108 -0.128 RESID 49 (Q): N 122.410 122.410 123.035 -0.625 RESID 49 (Q): HA 4.560 4.560 4.562 -0.002 RESID 49 (Q): C 175.670 175.670 176.032 -0.362 RESID 49 (Q): CA 55.740 55.740 55.938 -0.198 RESID 49 (Q): CB 29.000 29.000 29.209 -0.209 RESID 49 (Q): H 8.600 8.600 8.539 0.061 RESID 50 (L): N 125.520 125.520 127.153 -1.633 RESID 50 (L): HA 4.090 4.090 4.263 -0.173 RESID 50 (L): C 176.660 176.660 176.910 -0.250 RESID 50 (L): CA 54.240 54.240 54.554 -0.314 RESID 50 (L): CB 41.570 41.570 41.938 -0.368 RESID 50 (L): H 8.530 8.530 8.283 0.247 RESID 51 (E): N 122.940 122.940 123.574 -0.634 RESID 51 (E): HA 4.488 4.488 4.454 0.034 RESID 51 (E): C 175.870 175.870 177.316 -1.446 RESID 51 (E): CA 55.960 55.960 56.187 -0.227 RESID 51 (E): CB 31.570 31.570 30.801 0.769 RESID 51 (E): H 8.400 8.400 8.745 -0.345 RESID 52 (D): N 120.030 120.030 123.337 -3.307 RESID 52 (D): HA 4.359 4.359 4.540 -0.181 RESID 52 (D): C 177.330 177.330 177.326 0.004 RESID 52 (D): CA 56.960 56.960 57.069 -0.110 RESID 52 (D): CB 40.850 40.850 41.063 -0.213 RESID 52 (D): H 8.160 8.160 8.821 -0.661 RESID 53 (G): N 106.660 106.660 104.203 2.457 RESID 53 (G): C 174.870 174.870 174.449 0.421 RESID 53 (G): CA 45.170 45.170 44.440 0.730 RESID 53 (G): H 9.390 9.390 8.476 0.914 RESID 54 (R): N 119.050 119.050 120.283 -1.233 RESID 54 (R): HA 4.695 4.695 4.547 0.148 RESID 54 (R): C 175.350 175.350 175.764 -0.414 RESID 54 (R): CA 54.390 54.390 54.969 -0.579 RESID 54 (R): CB 32.650 32.650 31.572 1.078 RESID 54 (R): H 7.460 7.460 7.342 0.118 RESID 55 (T): N 108.400 108.400 112.215 -3.815 RESID 55 (T): HA 5.240 5.240 5.108 0.132 RESID 55 (T): C 176.560 176.560 176.380 0.180 RESID 55 (T): CA 59.690 59.690 60.044 -0.354 RESID 55 (T): CB 72.260 72.260 71.296 0.964 RESID 55 (T): H 8.730 8.730 8.699 0.031 RESID 56 (L): N 117.920 117.920 122.277 -4.357 RESID 56 (L): HA 4.060 4.060 3.960 0.100 RESID 56 (L): C 180.810 180.810 178.998 1.812 RESID 56 (L): CA 58.710 58.710 58.576 0.134 RESID 56 (L): CB 40.370 40.370 41.271 -0.901 RESID 56 (L): H 8.140 8.140 8.631 -0.491 RESID 57 (S): N 113.330 113.330 114.378 -1.048 RESID 57 (S): HA 4.370 4.370 4.148 0.222 RESID 57 (S): C 178.310 178.310 177.175 1.135 RESID 57 (S): CA 61.080 61.080 61.681 -0.600 RESID 57 (S): CB 62.530 62.530 62.693 -0.163 RESID 57 (S): H 8.470 8.470 8.605 -0.135 RESID 58 (D): N 124.190 124.190 122.399 1.791 RESID 58 (D): HA 4.296 4.296 4.375 -0.079 RESID 58 (D): C 177.400 177.400 177.904 -0.504 RESID 58 (D): CA 57.180 57.180 56.896 0.284 RESID 58 (D): CB 40.100 40.100 40.394 -0.294 RESID 58 (D): H 7.930 7.930 7.918 0.012 RESID 59 (Y): N 115.510 115.510 116.034 -0.524 RESID 59 (Y): HA 4.670 4.670 4.589 0.081 RESID 59 (Y): C 174.700 174.700 174.937 -0.237 RESID 59 (Y): CA 58.250 58.250 57.321 0.929 RESID 59 (Y): CB 40.070 40.070 37.783 2.287 RESID 59 (Y): H 7.250 7.250 7.543 -0.293 RESID 60 (N): N 115.900 115.900 117.363 -1.463 RESID 60 (N): HA 4.355 4.355 4.387 -0.032 RESID 60 (N): C 174.340 174.340 174.738 -0.398 RESID 60 (N): CA 54.120 54.120 54.335 -0.215 RESID 60 (N): CB 37.410 37.410 37.281 0.129 RESID 60 (N): H 8.150 8.150 7.924 0.226 RESID 61 (I): N 118.600 118.600 117.594 1.006 RESID 61 (I): HA 3.393 3.393 4.056 -0.663 RESID 61 (I): C 174.610 174.610 175.289 -0.679 RESID 61 (I): CA 62.420 62.420 61.562 0.858 RESID 61 (I): CB 36.740 36.740 38.744 -2.004 RESID 61 (I): H 7.250 7.250 7.968 -0.718 RESID 62 (Q): N 124.740 124.740 125.866 -1.126 RESID 62 (Q): HA 4.506 4.506 4.759 -0.253 RESID 62 (Q): C 175.970 175.970 175.313 0.657 RESID 62 (Q): CA 53.660 53.660 53.935 -0.275 RESID 62 (Q): CB 31.650 31.650 32.206 -0.556 RESID 62 (Q): H 7.610 7.610 8.325 -0.715 RESID 63 (K): N 120.300 120.300 120.742 -0.442 RESID 63 (K): HA 4.001 4.001 4.161 -0.160 RESID 63 (K): C 175.810 175.810 177.140 -1.330 RESID 63 (K): CA 57.790 57.790 57.389 0.401 RESID 63 (K): CB 32.650 32.650 32.224 0.426 RESID 63 (K): H 8.490 8.490 8.602 -0.112 RESID 64 (E): N 113.950 113.950 116.359 -2.409 RESID 64 (E): HA 3.465 3.465 3.764 -0.299 RESID 64 (E): C 175.250 175.250 175.979 -0.729 RESID 64 (E): CA 57.890 57.890 57.716 0.174 RESID 64 (E): CB 25.900 25.900 28.501 -2.601 RESID 64 (E): H 9.280 9.280 8.797 0.483 RESID 65 (S): N 114.730 114.730 115.422 -0.692 RESID 65 (S): HA 4.640 4.640 4.418 0.222 RESID 65 (S): C 172.160 172.160 174.008 -1.848 RESID 65 (S): CA 60.890 60.890 60.461 0.429 RESID 65 (S): CB 64.910 64.910 64.283 0.627 RESID 65 (S): H 7.670 7.670 7.250 0.420 RESID 66 (T): N 117.110 117.110 119.490 -2.380 RESID 66 (T): HA 5.270 5.270 5.134 0.136 RESID 66 (T): C 173.950 173.950 173.668 0.282 RESID 66 (T): CA 62.340 62.340 61.226 1.114 RESID 66 (T): CB 70.080 70.080 70.696 -0.616 RESID 66 (T): H 8.730 8.730 8.421 0.309 RESID 67 (L): N 127.110 127.110 126.495 0.615 RESID 67 (L): HA 5.060 5.060 4.446 0.614 RESID 67 (L): C 175.770 175.770 175.453 0.317 RESID 67 (L): CA 53.900 53.900 53.542 0.358 RESID 67 (L): CB 44.260 44.260 43.837 0.423 RESID 67 (L): H 9.410 9.410 8.888 0.522 RESID 68 (H): N 118.380 118.380 117.654 0.726 RESID 68 (H): HA 5.240 5.240 4.874 0.366 RESID 68 (H): C 173.150 173.150 174.232 -1.082 RESID 68 (H): CA 55.000 55.000 54.274 0.726 RESID 68 (H): CB 30.530 30.530 31.476 -0.946 RESID 68 (H): H 9.230 9.230 8.482 0.748 RESID 69 (L): N 124.460 124.460 127.892 -3.432 RESID 69 (L): HA 5.190 5.190 4.718 0.472 RESID 69 (L): C 175.270 175.270 174.635 0.635 RESID 69 (L): CA 53.890 53.890 54.804 -0.914 RESID 69 (L): CB 44.380 44.380 43.113 1.267 RESID 69 (L): H 8.340 8.340 8.323 0.017 RESID 70 (V): N 126.940 126.940 126.213 0.727 RESID 70 (V): HA 4.350 4.350 4.459 -0.109 RESID 70 (V): C 174.000 174.000 174.540 -0.540 RESID 70 (V): CA 60.800 60.800 60.317 0.483 RESID 70 (V): CB 34.910 34.910 34.828 0.082 RESID 70 (V): H 9.200 9.200 9.036 0.164 RESID 71 (L): N 123.130 123.130 125.486 -2.356 RESID 71 (L): HA 5.060 5.060 5.239 -0.179 RESID 71 (L): C 177.830 177.830 177.036 0.794 RESID 71 (L): CA 53.940 53.940 54.026 -0.086 RESID 71 (L): CB 42.850 42.850 43.809 -0.959 RESID 71 (L): H 8.120 8.120 8.470 -0.350 RESID 72 (R): N 123.490 123.490 123.652 -0.162 RESID 72 (R): HA 4.301 4.301 4.767 -0.466 RESID 72 (R): C 175.350 175.350 175.598 -0.248 RESID 72 (R): CA 55.610 55.610 54.139 1.471 RESID 72 (R): CB 31.350 31.350 31.974 -0.624 RESID 72 (R): H 8.580 8.580 8.795 -0.215 N HA C CA CB H RESID 3 (I): 0.178 -0.040 -0.671 0.243 0.142 -0.394 RESID 4 (F): -0.604 0.184 0.270 -0.504 -0.201 0.152 RESID 5 (V): -1.168 0.014 -0.253 -0.623 -0.301 0.226 RESID 6 (K): 0.463 -0.158 0.302 0.028 -0.351 -0.006 RESID 7 (T): 0.892 0.402 0.127 -0.599 0.388 0.123 RESID 8 (L): -0.788 0.166 0.886 0.283 0.716 0.077 RESID 9 (T): -3.641 0.057 -0.004 -0.374 -0.086 -0.080 RESID 10 (G): -1.282 ----- 0.014 0.484 ----- 0.134 RESID 11 (K): -0.058 -0.013 0.091 -0.219 -0.346 -0.510 RESID 12 (T): 0.470 -0.057 -0.258 0.270 0.234 0.398 RESID 13 (I): -2.242 0.175 -0.019 -0.799 1.217 0.220 RESID 14 (T): -2.586 0.134 0.160 -0.856 0.197 -0.004 RESID 15 (L): -2.329 0.042 -0.427 -0.526 2.555 -0.295 RESID 16 (E): -3.054 -0.239 0.419 0.359 -0.088 -0.546 RESID 17 (V): -0.868 -0.463 -0.391 -0.722 0.609 0.046 RESID 18 (E): -3.886 0.200 0.994 0.130 -0.259 -0.113 RESID 19 (P): ----- -0.193 -2.262 -0.166 -0.040 ----- RESID 20 (S): -5.705 0.021 0.157 -1.510 0.504 -0.958 RESID 21 (D): -1.499 -0.059 0.443 0.877 -0.571 0.221 RESID 22 (T): -3.921 0.159 0.486 -0.923 0.337 -0.304 RESID 23 (I): -0.575 -0.052 1.215 -1.076 -1.702 -0.491 RESID 24 (E): -0.051 0.103 0.297 -0.087 -1.157 1.051 RESID 25 (N): 2.866 0.040 0.465 -0.096 -0.148 0.295 RESID 26 (V): 1.260 -0.279 0.002 1.565 -0.284 0.285 RESID 27 (K): -1.091 0.412 1.233 -0.393 1.484 0.154 RESID 28 (A): 1.375 0.122 0.993 0.168 -0.596 -0.098 RESID 29 (K): 1.084 0.166 1.228 0.211 0.895 0.140 RESID 30 (I): 1.022 -0.184 0.916 1.125 -0.902 0.492 RESID 31 (Q): 2.618 -0.340 0.895 0.855 -0.956 0.661 RESID 32 (D): -0.279 -0.057 -1.060 0.473 -0.328 -0.287 RESID 33 (K): -3.416 0.121 -0.588 -0.515 0.740 -0.283 RESID 34 (E): -0.321 0.101 1.361 -0.440 2.208 0.594 RESID 35 (G): 0.399 ----- -0.509 0.271 ----- 0.654 RESID 36 (I): -1.975 0.123 -0.193 -0.214 1.629 -1.234 RESID 37 (P): ----- 0.127 0.932 -0.380 0.414 ----- RESID 38 (P): ----- -0.093 -0.245 0.694 0.964 ----- RESID 39 (D): -2.188 -0.007 -0.181 -0.687 -0.932 -0.149 RESID 40 (Q): -0.393 0.146 -0.500 0.017 0.671 0.178 RESID 41 (Q): -2.139 -0.238 2.126 0.955 1.732 -0.277 RESID 42 (R): -3.048 -0.147 -0.132 0.211 -0.607 -0.349 RESID 43 (L): -3.889 ----- -0.576 -1.153 2.541 -0.049 RESID 44 (I): 0.106 0.003 1.790 -1.027 0.049 0.047 RESID 45 (F): -1.614 0.148 -0.235 1.380 1.117 -0.186 RESID 46 (A): 1.492 -0.096 -0.412 -0.342 0.014 -0.299 RESID 47 (G): -0.336 ----- -0.527 0.115 ----- -0.611 RESID 48 (K): 0.722 -0.006 -0.926 -0.326 -0.085 -0.128 RESID 49 (Q): -0.625 -0.002 -0.362 -0.198 -0.209 0.061 RESID 50 (L): -1.633 -0.173 -0.250 -0.314 -0.368 0.247 RESID 51 (E): -0.634 0.034 -1.446 -0.227 0.769 -0.345 RESID 52 (D): -3.307 -0.181 0.004 -0.110 -0.213 -0.661 RESID 53 (G): 2.457 ----- 0.421 0.730 ----- 0.914 RESID 54 (R): -1.233 0.148 -0.414 -0.579 1.078 0.118 RESID 55 (T): -3.815 0.132 0.180 -0.354 0.964 0.031 RESID 56 (L): -4.357 0.100 1.812 0.134 -0.901 -0.491 RESID 57 (S): -1.048 0.222 1.135 -0.600 -0.163 -0.135 RESID 58 (D): 1.791 -0.079 -0.504 0.284 -0.294 0.012 RESID 59 (Y): -0.524 0.081 -0.237 0.929 2.287 -0.293 RESID 60 (N): -1.463 -0.032 -0.398 -0.215 0.129 0.226 RESID 61 (I): 1.006 -0.663 -0.679 0.858 -2.004 -0.718 RESID 62 (Q): -1.126 -0.253 0.657 -0.275 -0.556 -0.715 RESID 63 (K): -0.442 -0.160 -1.330 0.401 0.426 -0.112 RESID 64 (E): -2.409 -0.299 -0.729 0.174 -2.601 0.483 RESID 65 (S): -0.692 0.222 -1.848 0.429 0.627 0.420 RESID 66 (T): -2.380 0.136 0.282 1.114 -0.616 0.309 RESID 67 (L): 0.615 0.614 0.317 0.358 0.423 0.522 RESID 68 (H): 0.726 0.366 -1.082 0.726 -0.946 0.748 RESID 69 (L): -3.432 0.472 0.635 -0.914 1.267 0.017 RESID 70 (V): 0.727 -0.109 -0.540 0.483 0.082 0.164 RESID 71 (L): -2.356 -0.179 0.794 -0.086 -0.959 -0.350 RESID 72 (R): -0.162 -0.466 -0.248 1.471 -0.624 -0.215 DATA CS_STAT_INFO N RMS: 2.078 ppm Count: 68 Average Difference: 0.900 +/- 1.887 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 74 Average Difference: -0.033 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.818 ppm Count: 71 Average Difference: -0.056 +/- 0.822 ppm DATA CS_STAT_INFO CA RMS: 0.654 ppm Count: 71 Average Difference: -0.014 +/- 0.659 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 67 Average Difference: -0.127 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 68 Average Difference: 0.011 +/- 0.430 ppm ############################################################################ For conformer 176: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.566 2.654 RESID 2 (Q): HA 5.249 5.249 5.500 -0.251 RESID 2 (Q): C 175.920 175.920 174.849 1.071 RESID 2 (Q): CA 55.080 55.080 54.468 0.612 RESID 2 (Q): CB 30.760 30.760 31.111 -0.351 RESID 2 (Q): H 8.900 8.900 8.404 0.496 RESID 3 (I): N 115.340 115.340 115.734 -0.394 RESID 3 (I): HA 4.213 4.213 4.291 -0.078 RESID 3 (I): C 172.450 172.450 173.365 -0.915 RESID 3 (I): CA 59.570 59.570 59.011 0.559 RESID 3 (I): CB 42.210 42.210 42.246 -0.036 RESID 3 (I): H 8.320 8.320 8.938 -0.618 RESID 4 (F): N 118.110 118.110 118.697 -0.587 RESID 4 (F): HA 5.630 5.630 5.688 -0.058 RESID 4 (F): C 175.320 175.320 175.298 0.022 RESID 4 (F): CA 55.210 55.210 54.813 0.397 RESID 4 (F): CB 41.480 41.480 41.834 -0.354 RESID 4 (F): H 8.610 8.610 8.559 0.051 RESID 5 (V): N 121.000 121.000 120.648 0.352 RESID 5 (V): HA 4.725 4.725 4.986 -0.261 RESID 5 (V): C 174.870 174.870 174.524 0.346 RESID 5 (V): CA 60.620 60.620 61.101 -0.481 RESID 5 (V): CB 34.230 34.230 34.867 -0.637 RESID 5 (V): H 9.300 9.300 9.244 0.056 RESID 6 (K): N 127.520 127.520 128.105 -0.585 RESID 6 (K): HA 5.367 5.367 5.544 -0.177 RESID 6 (K): C 177.140 177.140 176.265 0.875 RESID 6 (K): CA 54.520 54.520 54.116 0.404 RESID 6 (K): CB 35.050 35.050 36.162 -1.112 RESID 6 (K): H 8.820 8.820 9.295 -0.475 RESID 7 (T): N 115.400 115.400 117.426 -2.026 RESID 7 (T): HA 4.970 4.970 4.734 0.236 RESID 7 (T): C 176.910 176.910 176.407 0.503 RESID 7 (T): CA 60.470 60.470 60.995 -0.525 RESID 7 (T): CB 70.630 70.630 70.730 -0.100 RESID 7 (T): H 8.730 8.730 8.856 -0.126 RESID 8 (L): N 121.330 121.330 124.281 -2.951 RESID 8 (L): HA 4.310 4.310 4.255 0.055 RESID 8 (L): C 178.800 178.800 178.142 0.658 RESID 8 (L): CA 57.580 57.580 58.134 -0.554 RESID 8 (L): CB 41.970 41.970 42.044 -0.074 RESID 8 (L): H 9.100 9.100 9.096 0.004 RESID 9 (T): N 105.590 105.590 109.083 -3.493 RESID 9 (T): HA 4.428 4.428 4.272 0.156 RESID 9 (T): C 175.520 175.520 175.615 -0.095 RESID 9 (T): CA 61.400 61.400 61.917 -0.517 RESID 9 (T): CB 69.140 69.140 69.226 -0.086 RESID 9 (T): H 7.630 7.630 7.730 -0.100 RESID 10 (G): N 108.890 108.890 111.059 -2.169 RESID 10 (G): C 174.070 174.070 173.870 0.200 RESID 10 (G): CA 45.460 45.460 45.089 0.371 RESID 10 (G): H 7.810 7.810 8.215 -0.405 RESID 11 (K): N 121.600 121.600 120.628 0.972 RESID 11 (K): HA 4.361 4.361 4.275 0.086 RESID 11 (K): C 175.940 175.940 175.488 0.452 RESID 11 (K): CA 56.280 56.280 57.005 -0.726 RESID 11 (K): CB 33.200 33.200 33.543 -0.343 RESID 11 (K): H 7.280 7.280 7.589 -0.309 RESID 12 (T): N 120.440 120.440 120.417 0.023 RESID 12 (T): HA 5.046 5.046 5.575 -0.529 RESID 12 (T): C 174.320 174.320 174.357 -0.037 RESID 12 (T): CA 62.390 62.390 60.970 1.420 RESID 12 (T): CB 69.910 69.910 70.273 -0.363 RESID 12 (T): H 8.650 8.650 8.179 0.471 RESID 13 (I): N 127.110 127.110 122.810 4.300 RESID 13 (I): HA 4.544 4.544 4.651 -0.107 RESID 13 (I): C 175.220 175.220 174.992 0.228 RESID 13 (I): CA 59.980 59.980 59.470 0.510 RESID 13 (I): CB 40.950 40.950 40.165 0.785 RESID 13 (I): H 9.450 9.450 9.291 0.159 RESID 14 (T): N 121.520 121.520 121.801 -0.281 RESID 14 (T): HA 4.964 4.964 5.144 -0.180 RESID 14 (T): C 173.790 173.790 174.292 -0.502 RESID 14 (T): CA 61.940 61.940 62.735 -0.795 RESID 14 (T): CB 69.650 69.650 69.742 -0.092 RESID 14 (T): H 8.710 8.710 8.451 0.259 RESID 15 (L): N 124.800 124.800 126.416 -1.616 RESID 15 (L): HA 4.780 4.780 4.775 0.005 RESID 15 (L): C 174.670 174.670 175.108 -0.438 RESID 15 (L): CA 52.830 52.830 53.907 -1.077 RESID 15 (L): CB 47.070 47.070 45.483 1.587 RESID 15 (L): H 8.710 8.710 9.347 -0.637 RESID 16 (E): N 122.160 122.160 123.791 -1.631 RESID 16 (E): HA 4.917 4.917 5.320 -0.403 RESID 16 (E): C 175.860 175.860 176.029 -0.169 RESID 16 (E): CA 54.820 54.820 55.691 -0.871 RESID 16 (E): CB 29.450 29.450 30.759 -1.309 RESID 16 (E): H 8.140 8.140 8.835 -0.695 RESID 17 (V): N 117.210 117.210 119.536 -2.326 RESID 17 (V): HA 4.714 4.714 4.757 -0.043 RESID 17 (V): C 174.160 174.160 174.859 -0.699 RESID 17 (V): CA 58.430 58.430 59.065 -0.634 RESID 17 (V): CB 36.400 36.400 35.648 0.752 RESID 17 (V): H 8.900 8.900 8.928 -0.028 RESID 18 (E): N 118.990 118.990 121.767 -2.777 RESID 18 (E): HA 5.079 5.079 4.775 0.304 RESID 18 (E): C 176.160 176.160 175.423 0.737 RESID 18 (E): CA 52.720 52.720 52.696 0.024 RESID 18 (E): CB 30.310 30.310 30.066 0.244 RESID 18 (E): H 8.640 8.640 8.463 0.177 RESID 19 (P): HA 4.141 4.141 4.341 -0.200 RESID 19 (P): C 175.310 175.310 177.734 -2.424 RESID 19 (P): CA 65.470 65.470 65.261 0.209 RESID 19 (P): CB 31.950 31.950 31.910 0.040 RESID 20 (S): N 103.400 103.400 111.524 -8.124 RESID 20 (S): HA 4.370 4.370 4.190 0.180 RESID 20 (S): C 174.660 174.660 174.629 0.031 RESID 20 (S): CA 57.400 57.400 59.028 -1.628 RESID 20 (S): CB 63.370 63.370 62.669 0.701 RESID 20 (S): H 7.040 7.040 8.284 -1.244 RESID 21 (D): N 123.480 123.480 124.460 -0.980 RESID 21 (D): HA 4.695 4.695 4.619 0.076 RESID 21 (D): C 176.360 176.360 176.575 -0.215 RESID 21 (D): CA 55.700 55.700 55.029 0.671 RESID 21 (D): CB 40.800 40.800 41.189 -0.389 RESID 21 (D): H 8.030 8.030 7.722 0.308 RESID 22 (T): N 108.800 108.800 114.397 -5.597 RESID 22 (T): HA 4.920 4.920 4.901 0.019 RESID 22 (T): C 176.750 176.750 176.706 0.044 RESID 22 (T): CA 59.690 59.690 61.093 -1.403 RESID 22 (T): CB 71.200 71.200 70.537 0.663 RESID 22 (T): H 7.900 7.900 8.965 -1.065 RESID 23 (I): N 121.190 121.190 121.675 -0.485 RESID 23 (I): HA 3.657 3.657 3.767 -0.110 RESID 23 (I): C 179.040 179.040 177.767 1.273 RESID 23 (I): CA 62.260 62.260 63.023 -0.763 RESID 23 (I): CB 34.350 34.350 36.036 -1.686 RESID 23 (I): H 8.560 8.560 8.606 -0.046 RESID 24 (E): N 120.830 120.830 121.232 -0.402 RESID 24 (E): HA 3.917 3.917 3.900 0.017 RESID 24 (E): C 178.640 178.640 178.535 0.105 RESID 24 (E): CA 60.220 60.220 60.418 -0.198 RESID 24 (E): CB 28.280 28.280 29.326 -1.046 RESID 24 (E): H 9.760 9.760 8.358 1.402 RESID 25 (N): N 120.570 120.570 117.780 2.790 RESID 25 (N): HA 4.525 4.525 4.496 0.029 RESID 25 (N): C 178.380 178.380 178.068 0.312 RESID 25 (N): CA 56.060 56.060 55.941 0.119 RESID 25 (N): CB 38.450 38.450 38.461 -0.011 RESID 25 (N): H 7.920 7.920 7.751 0.169 RESID 26 (V): N 121.710 121.710 122.040 -0.330 RESID 26 (V): HA 3.397 3.397 3.589 -0.192 RESID 26 (V): C 177.950 177.950 177.456 0.494 RESID 26 (V): CA 67.660 67.660 67.390 0.270 RESID 26 (V): CB 30.840 30.840 31.554 -0.714 RESID 26 (V): H 8.070 8.070 8.147 -0.077 RESID 27 (K): N 118.860 118.860 120.479 -1.619 RESID 27 (K): HA 4.580 4.580 4.231 0.349 RESID 27 (K): C 180.550 180.550 179.221 1.329 RESID 27 (K): CA 59.250 59.250 59.678 -0.428 RESID 27 (K): CB 33.730 33.730 32.317 1.413 RESID 27 (K): H 8.560 8.560 8.034 0.526 RESID 28 (A): N 123.440 123.440 121.692 1.748 RESID 28 (A): HA 4.160 4.160 4.050 0.110 RESID 28 (A): C 180.300 180.300 179.421 0.879 RESID 28 (A): CA 55.370 55.370 55.229 0.141 RESID 28 (A): CB 17.710 17.710 18.384 -0.673 RESID 28 (A): H 8.060 8.060 8.431 -0.371 RESID 29 (K): N 119.940 119.940 118.494 1.446 RESID 29 (K): HA 4.207 4.207 4.104 0.103 RESID 29 (K): C 180.320 180.320 179.103 1.217 RESID 29 (K): CA 59.650 59.650 59.052 0.598 RESID 29 (K): CB 33.290 33.290 32.490 0.800 RESID 29 (K): H 7.850 7.850 7.651 0.199 RESID 30 (I): N 121.080 121.080 121.106 -0.026 RESID 30 (I): HA 3.507 3.507 3.657 -0.150 RESID 30 (I): C 178.310 178.310 177.052 1.258 RESID 30 (I): CA 66.150 66.150 65.331 0.819 RESID 30 (I): CB 36.800 36.800 37.812 -1.012 RESID 30 (I): H 8.280 8.280 8.368 -0.088 RESID 31 (Q): N 123.490 123.490 121.068 2.422 RESID 31 (Q): HA 3.829 3.829 3.851 -0.022 RESID 31 (Q): C 178.890 178.890 178.011 0.879 RESID 31 (Q): CA 60.000 60.000 59.585 0.415 RESID 31 (Q): CB 27.720 27.720 28.428 -0.708 RESID 31 (Q): H 8.580 8.580 8.312 0.268 RESID 32 (D): N 119.360 119.360 118.831 0.529 RESID 32 (D): HA 4.354 4.354 4.399 -0.045 RESID 32 (D): C 177.250 177.250 177.960 -0.710 RESID 32 (D): CA 57.190 57.190 56.919 0.271 RESID 32 (D): CB 40.580 40.580 40.745 -0.165 RESID 32 (D): H 8.010 8.010 7.814 0.196 RESID 33 (K): N 115.130 115.130 117.854 -2.724 RESID 33 (K): HA 4.337 4.337 4.291 0.046 RESID 33 (K): C 177.870 177.870 178.230 -0.360 RESID 33 (K): CA 58.050 58.050 58.177 -0.127 RESID 33 (K): CB 34.170 34.170 33.012 1.158 RESID 33 (K): H 7.430 7.430 7.407 0.023 RESID 34 (E): N 113.870 113.870 114.537 -0.667 RESID 34 (E): HA 4.625 4.625 4.476 0.149 RESID 34 (E): C 177.840 177.840 177.275 0.565 RESID 34 (E): CA 55.170 55.170 55.745 -0.575 RESID 34 (E): CB 32.660 32.660 31.237 1.423 RESID 34 (E): H 8.740 8.740 8.463 0.277 RESID 35 (G): N 108.650 108.650 109.002 -0.352 RESID 35 (G): C 173.960 173.960 174.465 -0.505 RESID 35 (G): CA 46.080 46.080 45.524 0.556 RESID 35 (G): H 8.530 8.530 7.898 0.632 RESID 36 (I): N 119.880 119.880 121.079 -1.199 RESID 36 (I): HA 4.445 4.445 4.307 0.138 RESID 36 (I): C 173.590 173.590 174.086 -0.496 RESID 36 (I): CA 57.750 57.750 57.910 -0.160 RESID 36 (I): CB 40.580 40.580 38.470 2.110 RESID 36 (I): H 6.150 6.150 7.569 -1.419 RESID 37 (P): HA 4.634 4.634 4.596 0.038 RESID 37 (P): C 176.940 176.940 175.925 1.015 RESID 37 (P): CA 61.660 61.660 61.752 -0.092 RESID 37 (P): CB 31.850 31.850 31.423 0.427 RESID 38 (P): HA 4.117 4.117 4.135 -0.018 RESID 38 (P): C 178.320 178.320 178.621 -0.301 RESID 38 (P): CA 66.260 66.260 65.787 0.473 RESID 38 (P): CB 32.890 32.890 31.869 1.021 RESID 39 (D): N 113.380 113.380 114.945 -1.565 RESID 39 (D): HA 4.430 4.430 4.422 0.008 RESID 39 (D): C 177.090 177.090 176.626 0.464 RESID 39 (D): CA 55.640 55.640 56.267 -0.627 RESID 39 (D): CB 39.540 39.540 40.373 -0.833 RESID 39 (D): H 8.550 8.550 8.751 -0.201 RESID 40 (Q): N 116.780 116.780 115.859 0.921 RESID 40 (Q): HA 4.464 4.464 4.565 -0.101 RESID 40 (Q): C 175.380 175.380 175.394 -0.014 RESID 40 (Q): CA 55.640 55.640 54.659 0.981 RESID 40 (Q): CB 30.140 30.140 29.649 0.491 RESID 40 (Q): H 7.820 7.820 7.771 0.049 RESID 41 (Q): N 117.720 117.720 120.242 -2.522 RESID 41 (Q): HA 4.244 4.244 4.537 -0.293 RESID 41 (Q): C 176.300 176.300 175.351 0.949 RESID 41 (Q): CA 56.470 56.470 55.999 0.471 RESID 41 (Q): CB 31.650 31.650 30.431 1.219 RESID 41 (Q): H 7.480 7.480 7.876 -0.396 RESID 42 (R): N 122.680 122.680 122.814 -0.134 RESID 42 (R): HA 4.500 4.500 4.656 -0.156 RESID 42 (R): C 174.050 174.050 174.204 -0.154 RESID 42 (R): CA 55.050 55.050 55.229 -0.179 RESID 42 (R): CB 31.750 31.750 33.508 -1.758 RESID 42 (R): H 8.530 8.530 8.450 0.080 RESID 43 (L): N 124.040 124.040 124.590 -0.550 RESID 43 (L): C 175.290 175.290 175.351 -0.061 RESID 43 (L): CA 52.980 52.980 53.556 -0.576 RESID 43 (L): CB 45.790 45.790 45.455 0.335 RESID 43 (L): H 8.820 8.820 8.779 0.041 RESID 44 (I): N 121.920 121.920 120.831 1.089 RESID 44 (I): HA 4.992 4.992 4.996 -0.004 RESID 44 (I): C 176.060 176.060 174.316 1.744 RESID 44 (I): CA 58.980 58.980 60.112 -1.132 RESID 44 (I): CB 41.420 41.420 41.805 -0.385 RESID 44 (I): H 9.030 9.030 8.630 0.400 RESID 45 (F): N 125.390 125.390 126.031 -0.641 RESID 45 (F): HA 5.045 5.045 5.020 0.025 RESID 45 (F): C 174.470 174.470 174.218 0.252 RESID 45 (F): CA 57.020 57.020 57.265 -0.245 RESID 45 (F): CB 43.760 43.760 43.325 0.435 RESID 45 (F): H 8.830 8.830 8.555 0.275 RESID 46 (A): N 132.200 132.200 129.313 2.887 RESID 46 (A): HA 3.690 3.690 3.639 0.051 RESID 46 (A): C 177.290 177.290 177.809 -0.519 RESID 46 (A): CA 52.540 52.540 52.203 0.337 RESID 46 (A): CB 16.570 16.570 16.610 -0.040 RESID 46 (A): H 8.810 8.810 8.451 0.359 RESID 47 (G): N 102.340 102.340 106.206 -3.866 RESID 47 (G): C 173.810 173.810 174.515 -0.705 RESID 47 (G): CA 45.350 45.350 44.957 0.393 RESID 47 (G): H 8.130 8.130 8.524 -0.394 RESID 48 (K): N 121.570 121.570 121.392 0.178 RESID 48 (K): HA 4.622 4.622 4.562 0.060 RESID 48 (K): C 174.700 174.700 175.199 -0.499 RESID 48 (K): CA 54.550 54.550 54.973 -0.423 RESID 48 (K): CB 34.530 34.530 34.280 0.250 RESID 48 (K): H 7.980 7.980 7.675 0.305 RESID 49 (Q): N 122.410 122.410 121.479 0.931 RESID 49 (Q): HA 4.560 4.560 4.497 0.063 RESID 49 (Q): C 175.670 175.670 175.782 -0.112 RESID 49 (Q): CA 55.740 55.740 55.628 0.112 RESID 49 (Q): CB 29.000 29.000 29.056 -0.056 RESID 49 (Q): H 8.600 8.600 8.444 0.156 RESID 50 (L): N 125.520 125.520 128.587 -3.067 RESID 50 (L): HA 4.090 4.090 4.295 -0.205 RESID 50 (L): C 176.660 176.660 176.678 -0.018 RESID 50 (L): CA 54.240 54.240 54.410 -0.170 RESID 50 (L): CB 41.570 41.570 42.372 -0.802 RESID 50 (L): H 8.530 8.530 8.491 0.039 RESID 51 (E): N 122.940 122.940 122.418 0.522 RESID 51 (E): HA 4.488 4.488 4.569 -0.081 RESID 51 (E): C 175.870 175.870 176.691 -0.821 RESID 51 (E): CA 55.960 55.960 55.464 0.496 RESID 51 (E): CB 31.570 31.570 31.942 -0.372 RESID 51 (E): H 8.400 8.400 8.759 -0.359 RESID 52 (D): N 120.030 120.030 125.078 -5.048 RESID 52 (D): HA 4.359 4.359 4.383 -0.024 RESID 52 (D): C 177.330 177.330 177.804 -0.474 RESID 52 (D): CA 56.960 56.960 57.352 -0.392 RESID 52 (D): CB 40.850 40.850 40.683 0.167 RESID 52 (D): H 8.160 8.160 8.956 -0.796 RESID 53 (G): N 106.660 106.660 106.269 0.391 RESID 53 (G): C 174.870 174.870 173.966 0.904 RESID 53 (G): CA 45.170 45.170 44.908 0.262 RESID 53 (G): H 9.390 9.390 8.527 0.863 RESID 54 (R): N 119.050 119.050 120.692 -1.642 RESID 54 (R): HA 4.695 4.695 4.641 0.054 RESID 54 (R): C 175.350 175.350 175.859 -0.509 RESID 54 (R): CA 54.390 54.390 52.622 1.768 RESID 54 (R): CB 32.650 32.650 31.997 0.653 RESID 54 (R): H 7.460 7.460 7.433 0.027 RESID 55 (T): N 108.400 108.400 112.644 -4.244 RESID 55 (T): HA 5.240 5.240 4.822 0.418 RESID 55 (T): C 176.560 176.560 176.276 0.284 RESID 55 (T): CA 59.690 59.690 60.832 -1.142 RESID 55 (T): CB 72.260 72.260 70.579 1.681 RESID 55 (T): H 8.730 8.730 8.772 -0.042 RESID 56 (L): N 117.920 117.920 121.679 -3.759 RESID 56 (L): HA 4.060 4.060 4.031 0.029 RESID 56 (L): C 180.810 180.810 178.915 1.895 RESID 56 (L): CA 58.710 58.710 58.115 0.595 RESID 56 (L): CB 40.370 40.370 41.101 -0.731 RESID 56 (L): H 8.140 8.140 8.892 -0.752 RESID 57 (S): N 113.330 113.330 115.244 -1.914 RESID 57 (S): HA 4.370 4.370 4.281 0.089 RESID 57 (S): C 178.310 178.310 176.775 1.535 RESID 57 (S): CA 61.080 61.080 62.054 -0.974 RESID 57 (S): CB 62.530 62.530 62.799 -0.269 RESID 57 (S): H 8.470 8.470 8.040 0.430 RESID 58 (D): N 124.190 124.190 122.160 2.030 RESID 58 (D): HA 4.296 4.296 4.390 -0.094 RESID 58 (D): C 177.400 177.400 176.926 0.474 RESID 58 (D): CA 57.180 57.180 56.782 0.398 RESID 58 (D): CB 40.100 40.100 40.535 -0.435 RESID 58 (D): H 7.930 7.930 7.862 0.068 RESID 59 (Y): N 115.510 115.510 115.757 -0.247 RESID 59 (Y): HA 4.670 4.670 4.639 0.031 RESID 59 (Y): C 174.700 174.700 174.875 -0.175 RESID 59 (Y): CA 58.250 58.250 57.294 0.956 RESID 59 (Y): CB 40.070 40.070 38.386 1.685 RESID 59 (Y): H 7.250 7.250 7.312 -0.062 RESID 60 (N): N 115.900 115.900 115.453 0.447 RESID 60 (N): HA 4.355 4.355 4.337 0.018 RESID 60 (N): C 174.340 174.340 174.429 -0.089 RESID 60 (N): CA 54.120 54.120 54.553 -0.433 RESID 60 (N): CB 37.410 37.410 37.048 0.362 RESID 60 (N): H 8.150 8.150 7.735 0.415 RESID 61 (I): N 118.600 118.600 120.181 -1.581 RESID 61 (I): HA 3.393 3.393 3.651 -0.258 RESID 61 (I): C 174.610 174.610 175.020 -0.410 RESID 61 (I): CA 62.420 62.420 61.980 0.440 RESID 61 (I): CB 36.740 36.740 37.520 -0.779 RESID 61 (I): H 7.250 7.250 8.306 -1.056 RESID 62 (Q): N 124.740 124.740 125.442 -0.702 RESID 62 (Q): HA 4.506 4.506 4.779 -0.273 RESID 62 (Q): C 175.970 175.970 176.071 -0.101 RESID 62 (Q): CA 53.660 53.660 52.614 1.046 RESID 62 (Q): CB 31.650 31.650 32.717 -1.067 RESID 62 (Q): H 7.610 7.610 7.803 -0.193 RESID 63 (K): N 120.300 120.300 120.751 -0.451 RESID 63 (K): HA 4.001 4.001 4.034 -0.033 RESID 63 (K): C 175.810 175.810 177.348 -1.538 RESID 63 (K): CA 57.790 57.790 57.852 -0.062 RESID 63 (K): CB 32.650 32.650 31.951 0.699 RESID 63 (K): H 8.490 8.490 8.677 -0.187 RESID 64 (E): N 113.950 113.950 117.596 -3.646 RESID 64 (E): HA 3.465 3.465 3.197 0.268 RESID 64 (E): C 175.250 175.250 175.612 -0.362 RESID 64 (E): CA 57.890 57.890 57.519 0.371 RESID 64 (E): CB 25.900 25.900 28.070 -2.170 RESID 64 (E): H 9.280 9.280 8.924 0.356 RESID 65 (S): N 114.730 114.730 117.231 -2.501 RESID 65 (S): HA 4.640 4.640 4.529 0.111 RESID 65 (S): C 172.160 172.160 173.941 -1.781 RESID 65 (S): CA 60.890 60.890 60.380 0.510 RESID 65 (S): CB 64.910 64.910 64.406 0.504 RESID 65 (S): H 7.670 7.670 7.371 0.299 RESID 66 (T): N 117.110 117.110 119.454 -2.344 RESID 66 (T): HA 5.270 5.270 5.425 -0.155 RESID 66 (T): C 173.950 173.950 174.368 -0.418 RESID 66 (T): CA 62.340 62.340 61.828 0.512 RESID 66 (T): CB 70.080 70.080 70.980 -0.900 RESID 66 (T): H 8.730 8.730 8.525 0.205 RESID 67 (L): N 127.110 127.110 126.124 0.986 RESID 67 (L): HA 5.060 5.060 5.151 -0.091 RESID 67 (L): C 175.770 175.770 175.389 0.381 RESID 67 (L): CA 53.900 53.900 53.884 0.016 RESID 67 (L): CB 44.260 44.260 44.890 -0.630 RESID 67 (L): H 9.410 9.410 9.251 0.159 RESID 68 (H): N 118.380 118.380 121.100 -2.720 RESID 68 (H): HA 5.240 5.240 5.479 -0.239 RESID 68 (H): C 173.150 173.150 174.090 -0.940 RESID 68 (H): CA 55.000 55.000 53.696 1.304 RESID 68 (H): CB 30.530 30.530 31.965 -1.435 RESID 68 (H): H 9.230 9.230 8.707 0.523 RESID 69 (L): N 124.460 124.460 130.352 -5.892 RESID 69 (L): HA 5.190 5.190 5.054 0.136 RESID 69 (L): C 175.270 175.270 174.353 0.917 RESID 69 (L): CA 53.890 53.890 53.662 0.228 RESID 69 (L): CB 44.380 44.380 43.944 0.436 RESID 69 (L): H 8.340 8.340 8.294 0.046 RESID 70 (V): N 126.940 126.940 125.987 0.953 RESID 70 (V): HA 4.350 4.350 4.317 0.033 RESID 70 (V): C 174.000 174.000 174.277 -0.277 RESID 70 (V): CA 60.800 60.800 60.606 0.194 RESID 70 (V): CB 34.910 34.910 34.578 0.332 RESID 70 (V): H 9.200 9.200 8.685 0.515 RESID 71 (L): N 123.130 123.130 124.381 -1.251 RESID 71 (L): HA 5.060 5.060 5.060 0.000 RESID 71 (L): C 177.830 177.830 176.347 1.483 RESID 71 (L): CA 53.940 53.940 54.125 -0.185 RESID 71 (L): CB 42.850 42.850 43.679 -0.829 RESID 71 (L): H 8.120 8.120 8.269 -0.149 RESID 72 (R): N 123.490 123.490 126.501 -3.011 RESID 72 (R): HA 4.301 4.301 4.600 -0.299 RESID 72 (R): C 175.350 175.350 176.166 -0.816 RESID 72 (R): CA 55.610 55.610 55.658 -0.048 RESID 72 (R): CB 31.350 31.350 30.498 0.852 RESID 72 (R): H 8.580 8.580 8.499 0.081 N HA C CA CB H RESID 3 (I): -0.394 -0.078 -0.915 0.559 -0.036 -0.618 RESID 4 (F): -0.587 -0.058 0.022 0.397 -0.354 0.051 RESID 5 (V): 0.352 -0.261 0.346 -0.481 -0.637 0.056 RESID 6 (K): -0.585 -0.177 0.875 0.404 -1.112 -0.475 RESID 7 (T): -2.026 0.236 0.503 -0.525 -0.100 -0.126 RESID 8 (L): -2.951 0.055 0.658 -0.554 -0.074 0.004 RESID 9 (T): -3.493 0.156 -0.095 -0.517 -0.086 -0.100 RESID 10 (G): -2.169 ----- 0.200 0.371 ----- -0.405 RESID 11 (K): 0.972 0.086 0.452 -0.726 -0.343 -0.309 RESID 12 (T): 0.023 -0.529 -0.037 1.420 -0.363 0.471 RESID 13 (I): 4.300 -0.107 0.228 0.510 0.785 0.159 RESID 14 (T): -0.281 -0.180 -0.502 -0.795 -0.092 0.259 RESID 15 (L): -1.616 0.005 -0.438 -1.077 1.587 -0.637 RESID 16 (E): -1.631 -0.403 -0.169 -0.871 -1.309 -0.695 RESID 17 (V): -2.326 -0.043 -0.699 -0.634 0.752 -0.028 RESID 18 (E): -2.777 0.304 0.737 0.024 0.244 0.177 RESID 19 (P): ----- -0.200 -2.424 0.209 0.040 ----- RESID 20 (S): -8.124 0.180 0.031 -1.628 0.701 -1.244 RESID 21 (D): -0.980 0.076 -0.215 0.671 -0.389 0.308 RESID 22 (T): -5.597 0.019 0.044 -1.403 0.663 -1.065 RESID 23 (I): -0.485 -0.110 1.273 -0.763 -1.686 -0.046 RESID 24 (E): -0.402 0.017 0.105 -0.198 -1.046 1.402 RESID 25 (N): 2.790 0.029 0.312 0.119 -0.011 0.169 RESID 26 (V): -0.330 -0.192 0.494 0.270 -0.714 -0.077 RESID 27 (K): -1.619 0.349 1.329 -0.428 1.413 0.526 RESID 28 (A): 1.748 0.110 0.879 0.141 -0.673 -0.371 RESID 29 (K): 1.446 0.103 1.217 0.598 0.800 0.199 RESID 30 (I): -0.026 -0.150 1.258 0.819 -1.012 -0.088 RESID 31 (Q): 2.422 -0.022 0.879 0.415 -0.708 0.268 RESID 32 (D): 0.529 -0.045 -0.710 0.271 -0.165 0.196 RESID 33 (K): -2.724 0.046 -0.360 -0.127 1.158 0.023 RESID 34 (E): -0.667 0.149 0.565 -0.575 1.423 0.277 RESID 35 (G): -0.352 ----- -0.505 0.556 ----- 0.632 RESID 36 (I): -1.199 0.138 -0.496 -0.160 2.110 -1.419 RESID 37 (P): ----- 0.038 1.015 -0.092 0.427 ----- RESID 38 (P): ----- -0.018 -0.301 0.473 1.021 ----- RESID 39 (D): -1.565 0.008 0.464 -0.627 -0.833 -0.201 RESID 40 (Q): 0.921 -0.101 -0.014 0.981 0.491 0.049 RESID 41 (Q): -2.522 -0.293 0.949 0.471 1.219 -0.396 RESID 42 (R): -0.134 -0.156 -0.154 -0.179 -1.758 0.080 RESID 43 (L): -0.550 ----- -0.061 -0.576 0.335 0.041 RESID 44 (I): 1.089 -0.004 1.744 -1.132 -0.385 0.400 RESID 45 (F): -0.641 0.025 0.252 -0.245 0.435 0.275 RESID 46 (A): 2.887 0.051 -0.519 0.337 -0.040 0.359 RESID 47 (G): -3.866 ----- -0.705 0.393 ----- -0.394 RESID 48 (K): 0.178 0.060 -0.499 -0.423 0.250 0.305 RESID 49 (Q): 0.931 0.063 -0.112 0.112 -0.056 0.156 RESID 50 (L): -3.067 -0.205 -0.018 -0.170 -0.802 0.039 RESID 51 (E): 0.522 -0.081 -0.821 0.496 -0.372 -0.359 RESID 52 (D): -5.048 -0.024 -0.474 -0.392 0.167 -0.796 RESID 53 (G): 0.391 ----- 0.904 0.262 ----- 0.863 RESID 54 (R): -1.642 0.054 -0.509 1.768 0.653 0.027 RESID 55 (T): -4.244 0.418 0.284 -1.142 1.681 -0.042 RESID 56 (L): -3.759 0.029 1.895 0.595 -0.731 -0.752 RESID 57 (S): -1.914 0.089 1.535 -0.974 -0.269 0.430 RESID 58 (D): 2.030 -0.094 0.474 0.398 -0.435 0.068 RESID 59 (Y): -0.247 0.031 -0.175 0.956 1.685 -0.062 RESID 60 (N): 0.447 0.018 -0.089 -0.433 0.362 0.415 RESID 61 (I): -1.581 -0.258 -0.410 0.440 -0.779 -1.056 RESID 62 (Q): -0.702 -0.273 -0.101 1.046 -1.067 -0.193 RESID 63 (K): -0.451 -0.033 -1.538 -0.062 0.699 -0.187 RESID 64 (E): -3.646 0.268 -0.362 0.371 -2.170 0.356 RESID 65 (S): -2.501 0.111 -1.781 0.510 0.504 0.299 RESID 66 (T): -2.344 -0.155 -0.418 0.512 -0.900 0.205 RESID 67 (L): 0.986 -0.091 0.381 0.016 -0.630 0.159 RESID 68 (H): -2.720 -0.239 -0.940 1.304 -1.435 0.523 RESID 69 (L): -5.892 0.136 0.917 0.228 0.436 0.046 RESID 70 (V): 0.953 0.033 -0.277 0.194 0.332 0.515 RESID 71 (L): -1.251 0.000 1.483 -0.185 -0.829 -0.149 RESID 72 (R): -3.011 -0.299 -0.816 -0.048 0.852 0.081 DATA CS_STAT_INFO N RMS: 2.433 ppm Count: 68 Average Difference: 1.001 +/- 2.234 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 74 Average Difference: -0.011 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.810 ppm Count: 71 Average Difference: -0.100 +/- 0.810 ppm DATA CS_STAT_INFO CA RMS: 0.663 ppm Count: 71 Average Difference: -0.029 +/- 0.667 ppm DATA CS_STAT_INFO CB RMS: 0.888 ppm Count: 67 Average Difference: 0.023 +/- 0.895 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 68 Average Difference: 0.014 +/- 0.481 ppm ############################################################################ For conformer 177: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.583 1.637 RESID 2 (Q): HA 5.249 5.249 5.071 0.178 RESID 2 (Q): C 175.920 175.920 175.948 -0.028 RESID 2 (Q): CA 55.080 55.080 55.274 -0.194 RESID 2 (Q): CB 30.760 30.760 29.702 1.058 RESID 2 (Q): H 8.900 8.900 8.475 0.425 RESID 3 (I): N 115.340 115.340 114.831 0.509 RESID 3 (I): HA 4.213 4.213 4.504 -0.291 RESID 3 (I): C 172.450 172.450 173.495 -1.045 RESID 3 (I): CA 59.570 59.570 59.007 0.563 RESID 3 (I): CB 42.210 42.210 42.130 0.080 RESID 3 (I): H 8.320 8.320 8.128 0.192 RESID 4 (F): N 118.110 118.110 119.292 -1.182 RESID 4 (F): HA 5.630 5.630 5.325 0.305 RESID 4 (F): C 175.320 175.320 175.207 0.113 RESID 4 (F): CA 55.210 55.210 55.653 -0.443 RESID 4 (F): CB 41.480 41.480 41.418 0.062 RESID 4 (F): H 8.610 8.610 8.446 0.164 RESID 5 (V): N 121.000 121.000 121.954 -0.954 RESID 5 (V): HA 4.725 4.725 4.662 0.063 RESID 5 (V): C 174.870 174.870 174.662 0.208 RESID 5 (V): CA 60.620 60.620 61.275 -0.655 RESID 5 (V): CB 34.230 34.230 33.811 0.419 RESID 5 (V): H 9.300 9.300 9.221 0.079 RESID 6 (K): N 127.520 127.520 129.534 -2.014 RESID 6 (K): HA 5.367 5.367 5.386 -0.019 RESID 6 (K): C 177.140 177.140 176.608 0.532 RESID 6 (K): CA 54.520 54.520 54.794 -0.274 RESID 6 (K): CB 35.050 35.050 35.242 -0.192 RESID 6 (K): H 8.820 8.820 9.035 -0.215 RESID 7 (T): N 115.400 115.400 118.250 -2.850 RESID 7 (T): HA 4.970 4.970 4.959 0.011 RESID 7 (T): C 176.910 176.910 176.726 0.184 RESID 7 (T): CA 60.470 60.470 60.684 -0.214 RESID 7 (T): CB 70.630 70.630 70.629 0.001 RESID 7 (T): H 8.730 8.730 8.484 0.246 RESID 8 (L): N 121.330 121.330 120.958 0.372 RESID 8 (L): HA 4.310 4.310 4.322 -0.012 RESID 8 (L): C 178.800 178.800 178.187 0.613 RESID 8 (L): CA 57.580 57.580 57.254 0.326 RESID 8 (L): CB 41.970 41.970 41.579 0.391 RESID 8 (L): H 9.100 9.100 8.940 0.160 RESID 9 (T): N 105.590 105.590 110.272 -4.682 RESID 9 (T): HA 4.428 4.428 4.258 0.170 RESID 9 (T): C 175.520 175.520 175.837 -0.317 RESID 9 (T): CA 61.400 61.400 62.640 -1.240 RESID 9 (T): CB 69.140 69.140 69.302 -0.162 RESID 9 (T): H 7.630 7.630 7.830 -0.200 RESID 10 (G): N 108.890 108.890 111.145 -2.255 RESID 10 (G): C 174.070 174.070 173.768 0.302 RESID 10 (G): CA 45.460 45.460 44.748 0.712 RESID 10 (G): H 7.810 7.810 7.592 0.218 RESID 11 (K): N 121.600 121.600 121.709 -0.109 RESID 11 (K): HA 4.361 4.361 4.270 0.091 RESID 11 (K): C 175.940 175.940 175.668 0.272 RESID 11 (K): CA 56.280 56.280 56.576 -0.296 RESID 11 (K): CB 33.200 33.200 33.389 -0.189 RESID 11 (K): H 7.280 7.280 7.591 -0.311 RESID 12 (T): N 120.440 120.440 120.902 -0.462 RESID 12 (T): HA 5.046 5.046 4.665 0.381 RESID 12 (T): C 174.320 174.320 174.295 0.025 RESID 12 (T): CA 62.390 62.390 62.621 -0.231 RESID 12 (T): CB 69.910 69.910 69.122 0.788 RESID 12 (T): H 8.650 8.650 8.253 0.397 RESID 13 (I): N 127.110 127.110 128.883 -1.773 RESID 13 (I): HA 4.544 4.544 4.453 0.091 RESID 13 (I): C 175.220 175.220 175.348 -0.128 RESID 13 (I): CA 59.980 59.980 60.636 -0.656 RESID 13 (I): CB 40.950 40.950 40.010 0.941 RESID 13 (I): H 9.450 9.450 9.075 0.375 RESID 14 (T): N 121.520 121.520 123.093 -1.573 RESID 14 (T): HA 4.964 4.964 4.718 0.246 RESID 14 (T): C 173.790 173.790 173.949 -0.159 RESID 14 (T): CA 61.940 61.940 62.516 -0.576 RESID 14 (T): CB 69.650 69.650 69.772 -0.122 RESID 14 (T): H 8.710 8.710 8.500 0.210 RESID 15 (L): N 124.800 124.800 127.788 -2.988 RESID 15 (L): HA 4.780 4.780 4.626 0.154 RESID 15 (L): C 174.670 174.670 175.605 -0.935 RESID 15 (L): CA 52.830 52.830 53.648 -0.818 RESID 15 (L): CB 47.070 47.070 44.069 3.001 RESID 15 (L): H 8.710 8.710 8.700 0.010 RESID 16 (E): N 122.160 122.160 124.495 -2.335 RESID 16 (E): HA 4.917 4.917 4.901 0.016 RESID 16 (E): C 175.860 175.860 176.095 -0.235 RESID 16 (E): CA 54.820 54.820 55.682 -0.862 RESID 16 (E): CB 29.450 29.450 30.239 -0.789 RESID 16 (E): H 8.140 8.140 8.708 -0.568 RESID 17 (V): N 117.210 117.210 121.982 -4.772 RESID 17 (V): HA 4.714 4.714 5.015 -0.301 RESID 17 (V): C 174.160 174.160 174.705 -0.545 RESID 17 (V): CA 58.430 58.430 59.151 -0.721 RESID 17 (V): CB 36.400 36.400 35.516 0.884 RESID 17 (V): H 8.900 8.900 8.500 0.400 RESID 18 (E): N 118.990 118.990 121.039 -2.049 RESID 18 (E): HA 5.079 5.079 4.809 0.270 RESID 18 (E): C 176.160 176.160 176.259 -0.099 RESID 18 (E): CA 52.720 52.720 53.455 -0.735 RESID 18 (E): CB 30.310 30.310 30.427 -0.117 RESID 18 (E): H 8.640 8.640 8.577 0.063 RESID 19 (P): HA 4.141 4.141 4.243 -0.102 RESID 19 (P): C 175.310 175.310 177.855 -2.545 RESID 19 (P): CA 65.470 65.470 65.736 -0.266 RESID 19 (P): CB 31.950 31.950 31.935 0.015 RESID 20 (S): N 103.400 103.400 109.048 -5.648 RESID 20 (S): HA 4.370 4.370 4.271 0.099 RESID 20 (S): C 174.660 174.660 174.850 -0.190 RESID 20 (S): CA 57.400 57.400 59.114 -1.714 RESID 20 (S): CB 63.370 63.370 62.592 0.778 RESID 20 (S): H 7.040 7.040 8.014 -0.974 RESID 21 (D): N 123.480 123.480 123.882 -0.402 RESID 21 (D): HA 4.695 4.695 4.686 0.009 RESID 21 (D): C 176.360 176.360 175.900 0.460 RESID 21 (D): CA 55.700 55.700 55.578 0.122 RESID 21 (D): CB 40.800 40.800 41.573 -0.773 RESID 21 (D): H 8.030 8.030 7.620 0.410 RESID 22 (T): N 108.800 108.800 112.333 -3.533 RESID 22 (T): HA 4.920 4.920 4.761 0.159 RESID 22 (T): C 176.750 176.750 176.084 0.666 RESID 22 (T): CA 59.690 59.690 60.665 -0.975 RESID 22 (T): CB 71.200 71.200 70.832 0.368 RESID 22 (T): H 7.900 7.900 8.218 -0.318 RESID 23 (I): N 121.190 121.190 122.901 -1.711 RESID 23 (I): HA 3.657 3.657 3.716 -0.059 RESID 23 (I): C 179.040 179.040 177.601 1.439 RESID 23 (I): CA 62.260 62.260 63.189 -0.929 RESID 23 (I): CB 34.350 34.350 36.348 -1.998 RESID 23 (I): H 8.560 8.560 8.711 -0.151 RESID 24 (E): N 120.830 120.830 121.007 -0.177 RESID 24 (E): HA 3.917 3.917 3.812 0.105 RESID 24 (E): C 178.640 178.640 178.649 -0.009 RESID 24 (E): CA 60.220 60.220 60.105 0.115 RESID 24 (E): CB 28.280 28.280 29.393 -1.113 RESID 24 (E): H 9.760 9.760 8.292 1.468 RESID 25 (N): N 120.570 120.570 117.548 3.022 RESID 25 (N): HA 4.525 4.525 4.508 0.017 RESID 25 (N): C 178.380 178.380 178.034 0.346 RESID 25 (N): CA 56.060 56.060 55.962 0.099 RESID 25 (N): CB 38.450 38.450 38.929 -0.479 RESID 25 (N): H 7.920 7.920 7.468 0.452 RESID 26 (V): N 121.710 121.710 120.821 0.889 RESID 26 (V): HA 3.397 3.397 3.536 -0.139 RESID 26 (V): C 177.950 177.950 177.897 0.053 RESID 26 (V): CA 67.660 67.660 66.777 0.883 RESID 26 (V): CB 30.840 30.840 31.610 -0.770 RESID 26 (V): H 8.070 8.070 8.344 -0.274 RESID 27 (K): N 118.860 118.860 119.455 -0.595 RESID 27 (K): HA 4.580 4.580 4.178 0.402 RESID 27 (K): C 180.550 180.550 178.981 1.569 RESID 27 (K): CA 59.250 59.250 59.458 -0.208 RESID 27 (K): CB 33.730 33.730 32.339 1.391 RESID 27 (K): H 8.560 8.560 8.493 0.067 RESID 28 (A): N 123.440 123.440 121.834 1.606 RESID 28 (A): HA 4.160 4.160 4.196 -0.036 RESID 28 (A): C 180.300 180.300 179.156 1.144 RESID 28 (A): CA 55.370 55.370 54.705 0.665 RESID 28 (A): CB 17.710 17.710 18.432 -0.722 RESID 28 (A): H 8.060 8.060 7.664 0.396 RESID 29 (K): N 119.940 119.940 119.447 0.493 RESID 29 (K): HA 4.207 4.207 4.005 0.202 RESID 29 (K): C 180.320 180.320 179.000 1.320 RESID 29 (K): CA 59.650 59.650 59.201 0.449 RESID 29 (K): CB 33.290 33.290 32.301 0.989 RESID 29 (K): H 7.850 7.850 7.552 0.298 RESID 30 (I): N 121.080 121.080 120.299 0.781 RESID 30 (I): HA 3.507 3.507 3.584 -0.077 RESID 30 (I): C 178.310 178.310 177.178 1.132 RESID 30 (I): CA 66.150 66.150 65.616 0.534 RESID 30 (I): CB 36.800 36.800 37.981 -1.181 RESID 30 (I): H 8.280 8.280 7.722 0.558 RESID 31 (Q): N 123.490 123.490 120.641 2.849 RESID 31 (Q): HA 3.829 3.829 3.905 -0.076 RESID 31 (Q): C 178.890 178.890 178.307 0.583 RESID 31 (Q): CA 60.000 60.000 59.252 0.748 RESID 31 (Q): CB 27.720 27.720 28.364 -0.644 RESID 31 (Q): H 8.580 8.580 7.784 0.796 RESID 32 (D): N 119.360 119.360 118.708 0.652 RESID 32 (D): HA 4.354 4.354 4.425 -0.071 RESID 32 (D): C 177.250 177.250 177.591 -0.341 RESID 32 (D): CA 57.190 57.190 56.520 0.670 RESID 32 (D): CB 40.580 40.580 40.749 -0.169 RESID 32 (D): H 8.010 8.010 8.062 -0.052 RESID 33 (K): N 115.130 115.130 116.733 -1.603 RESID 33 (K): HA 4.337 4.337 4.458 -0.121 RESID 33 (K): C 177.870 177.870 177.623 0.247 RESID 33 (K): CA 58.050 58.050 57.713 0.337 RESID 33 (K): CB 34.170 34.170 34.659 -0.489 RESID 33 (K): H 7.430 7.430 7.696 -0.266 RESID 34 (E): N 113.870 113.870 115.443 -1.573 RESID 34 (E): HA 4.625 4.625 4.446 0.179 RESID 34 (E): C 177.840 177.840 177.536 0.304 RESID 34 (E): CA 55.170 55.170 55.883 -0.713 RESID 34 (E): CB 32.660 32.660 31.811 0.850 RESID 34 (E): H 8.740 8.740 8.249 0.491 RESID 35 (G): N 108.650 108.650 109.254 -0.604 RESID 35 (G): C 173.960 173.960 174.260 -0.300 RESID 35 (G): CA 46.080 46.080 45.877 0.203 RESID 35 (G): H 8.530 8.530 8.374 0.156 RESID 36 (I): N 119.880 119.880 120.860 -0.980 RESID 36 (I): HA 4.445 4.445 4.357 0.088 RESID 36 (I): C 173.590 173.590 174.575 -0.985 RESID 36 (I): CA 57.750 57.750 56.626 1.124 RESID 36 (I): CB 40.580 40.580 36.719 3.861 RESID 36 (I): H 6.150 6.150 7.707 -1.557 RESID 37 (P): HA 4.634 4.634 4.680 -0.046 RESID 37 (P): C 176.940 176.940 176.273 0.667 RESID 37 (P): CA 61.660 61.660 61.386 0.274 RESID 37 (P): CB 31.850 31.850 31.233 0.617 RESID 38 (P): HA 4.117 4.117 4.141 -0.024 RESID 38 (P): C 178.320 178.320 178.605 -0.285 RESID 38 (P): CA 66.260 66.260 66.046 0.214 RESID 38 (P): CB 32.890 32.890 31.854 1.036 RESID 39 (D): N 113.380 113.380 116.426 -3.046 RESID 39 (D): HA 4.430 4.430 4.298 0.132 RESID 39 (D): C 177.090 177.090 177.738 -0.648 RESID 39 (D): CA 55.640 55.640 57.311 -1.671 RESID 39 (D): CB 39.540 39.540 40.633 -1.093 RESID 39 (D): H 8.550 8.550 8.735 -0.185 RESID 40 (Q): N 116.780 116.780 116.131 0.649 RESID 40 (Q): HA 4.464 4.464 4.240 0.224 RESID 40 (Q): C 175.380 175.380 175.703 -0.323 RESID 40 (Q): CA 55.640 55.640 56.143 -0.503 RESID 40 (Q): CB 30.140 30.140 29.488 0.652 RESID 40 (Q): H 7.820 7.820 7.649 0.171 RESID 41 (Q): N 117.720 117.720 118.661 -0.941 RESID 41 (Q): HA 4.244 4.244 4.393 -0.149 RESID 41 (Q): C 176.300 176.300 174.450 1.850 RESID 41 (Q): CA 56.470 56.470 55.759 0.711 RESID 41 (Q): CB 31.650 31.650 30.380 1.270 RESID 41 (Q): H 7.480 7.480 7.329 0.151 RESID 42 (R): N 122.680 122.680 123.840 -1.160 RESID 42 (R): HA 4.500 4.500 4.575 -0.075 RESID 42 (R): C 174.050 174.050 173.801 0.249 RESID 42 (R): CA 55.050 55.050 54.956 0.093 RESID 42 (R): CB 31.750 31.750 32.998 -1.248 RESID 42 (R): H 8.530 8.530 8.460 0.070 RESID 43 (L): N 124.040 124.040 127.660 -3.620 RESID 43 (L): C 175.290 175.290 175.392 -0.102 RESID 43 (L): CA 52.980 52.980 54.487 -1.507 RESID 43 (L): CB 45.790 45.790 44.110 1.680 RESID 43 (L): H 8.820 8.820 8.501 0.319 RESID 44 (I): N 121.920 121.920 122.366 -0.446 RESID 44 (I): HA 4.992 4.992 4.823 0.169 RESID 44 (I): C 176.060 176.060 173.964 2.096 RESID 44 (I): CA 58.980 58.980 60.442 -1.462 RESID 44 (I): CB 41.420 41.420 41.646 -0.226 RESID 44 (I): H 9.030 9.030 9.016 0.014 RESID 45 (F): N 125.390 125.390 126.932 -1.542 RESID 45 (F): HA 5.045 5.045 5.065 -0.020 RESID 45 (F): C 174.470 174.470 174.189 0.281 RESID 45 (F): CA 57.020 57.020 56.375 0.645 RESID 45 (F): CB 43.760 43.760 43.328 0.432 RESID 45 (F): H 8.830 8.830 9.093 -0.263 RESID 46 (A): N 132.200 132.200 129.788 2.412 RESID 46 (A): HA 3.690 3.690 3.605 0.085 RESID 46 (A): C 177.290 177.290 177.532 -0.242 RESID 46 (A): CA 52.540 52.540 52.942 -0.402 RESID 46 (A): CB 16.570 16.570 16.488 0.081 RESID 46 (A): H 8.810 8.810 8.910 -0.100 RESID 47 (G): N 102.340 102.340 103.969 -1.629 RESID 47 (G): C 173.810 173.810 174.448 -0.638 RESID 47 (G): CA 45.350 45.350 45.386 -0.036 RESID 47 (G): H 8.130 8.130 8.444 -0.314 RESID 48 (K): N 121.570 121.570 121.791 -0.221 RESID 48 (K): HA 4.622 4.622 4.631 -0.009 RESID 48 (K): C 174.700 174.700 175.161 -0.461 RESID 48 (K): CA 54.550 54.550 55.156 -0.606 RESID 48 (K): CB 34.530 34.530 34.143 0.387 RESID 48 (K): H 7.980 7.980 7.939 0.041 RESID 49 (Q): N 122.410 122.410 123.914 -1.504 RESID 49 (Q): HA 4.560 4.560 4.674 -0.114 RESID 49 (Q): C 175.670 175.670 175.257 0.413 RESID 49 (Q): CA 55.740 55.740 54.967 0.773 RESID 49 (Q): CB 29.000 29.000 29.890 -0.890 RESID 49 (Q): H 8.600 8.600 8.490 0.110 RESID 50 (L): N 125.520 125.520 124.984 0.536 RESID 50 (L): HA 4.090 4.090 3.948 0.142 RESID 50 (L): C 176.660 176.660 175.433 1.227 RESID 50 (L): CA 54.240 54.240 53.496 0.744 RESID 50 (L): CB 41.570 41.570 41.892 -0.322 RESID 50 (L): H 8.530 8.530 8.744 -0.214 RESID 51 (E): N 122.940 122.940 123.564 -0.624 RESID 51 (E): HA 4.488 4.488 4.465 0.023 RESID 51 (E): C 175.870 175.870 177.385 -1.515 RESID 51 (E): CA 55.960 55.960 54.554 1.406 RESID 51 (E): CB 31.570 31.570 32.675 -1.105 RESID 51 (E): H 8.400 8.400 8.104 0.296 RESID 52 (D): N 120.030 120.030 123.597 -3.567 RESID 52 (D): HA 4.359 4.359 4.419 -0.060 RESID 52 (D): C 177.330 177.330 177.297 0.033 RESID 52 (D): CA 56.960 56.960 57.499 -0.539 RESID 52 (D): CB 40.850 40.850 40.748 0.102 RESID 52 (D): H 8.160 8.160 8.797 -0.637 RESID 53 (G): N 106.660 106.660 105.126 1.534 RESID 53 (G): C 174.870 174.870 173.895 0.975 RESID 53 (G): CA 45.170 45.170 44.760 0.410 RESID 53 (G): H 9.390 9.390 8.510 0.880 RESID 54 (R): N 119.050 119.050 120.730 -1.680 RESID 54 (R): HA 4.695 4.695 4.812 -0.117 RESID 54 (R): C 175.350 175.350 175.296 0.054 RESID 54 (R): CA 54.390 54.390 54.231 0.159 RESID 54 (R): CB 32.650 32.650 34.018 -1.368 RESID 54 (R): H 7.460 7.460 7.464 -0.004 RESID 55 (T): N 108.400 108.400 111.939 -3.539 RESID 55 (T): HA 5.240 5.240 5.124 0.116 RESID 55 (T): C 176.560 176.560 176.438 0.122 RESID 55 (T): CA 59.690 59.690 60.156 -0.466 RESID 55 (T): CB 72.260 72.260 71.234 1.026 RESID 55 (T): H 8.730 8.730 9.311 -0.581 RESID 56 (L): N 117.920 117.920 122.067 -4.147 RESID 56 (L): HA 4.060 4.060 4.067 -0.007 RESID 56 (L): C 180.810 180.810 178.921 1.889 RESID 56 (L): CA 58.710 58.710 58.493 0.217 RESID 56 (L): CB 40.370 40.370 41.370 -1.000 RESID 56 (L): H 8.140 8.140 8.969 -0.829 RESID 57 (S): N 113.330 113.330 113.812 -0.482 RESID 57 (S): HA 4.370 4.370 4.335 0.035 RESID 57 (S): C 178.310 178.310 177.053 1.257 RESID 57 (S): CA 61.080 61.080 60.860 0.220 RESID 57 (S): CB 62.530 62.530 62.665 -0.135 RESID 57 (S): H 8.470 8.470 8.017 0.453 RESID 58 (D): N 124.190 124.190 122.985 1.205 RESID 58 (D): HA 4.296 4.296 4.325 -0.029 RESID 58 (D): C 177.400 177.400 177.560 -0.160 RESID 58 (D): CA 57.180 57.180 56.637 0.543 RESID 58 (D): CB 40.100 40.100 40.333 -0.233 RESID 58 (D): H 7.930 7.930 7.862 0.069 RESID 59 (Y): N 115.510 115.510 115.983 -0.473 RESID 59 (Y): HA 4.670 4.670 4.633 0.037 RESID 59 (Y): C 174.700 174.700 174.894 -0.194 RESID 59 (Y): CA 58.250 58.250 57.375 0.875 RESID 59 (Y): CB 40.070 40.070 38.063 2.007 RESID 59 (Y): H 7.250 7.250 7.390 -0.140 RESID 60 (N): N 115.900 115.900 117.395 -1.495 RESID 60 (N): HA 4.355 4.355 4.341 0.014 RESID 60 (N): C 174.340 174.340 174.461 -0.121 RESID 60 (N): CA 54.120 54.120 54.414 -0.294 RESID 60 (N): CB 37.410 37.410 36.620 0.790 RESID 60 (N): H 8.150 8.150 7.848 0.302 RESID 61 (I): N 118.600 118.600 119.739 -1.139 RESID 61 (I): HA 3.393 3.393 3.935 -0.542 RESID 61 (I): C 174.610 174.610 175.443 -0.833 RESID 61 (I): CA 62.420 62.420 61.845 0.575 RESID 61 (I): CB 36.740 36.740 37.929 -1.189 RESID 61 (I): H 7.250 7.250 7.983 -0.733 RESID 62 (Q): N 124.740 124.740 127.484 -2.744 RESID 62 (Q): HA 4.506 4.506 4.694 -0.188 RESID 62 (Q): C 175.970 175.970 175.364 0.606 RESID 62 (Q): CA 53.660 53.660 53.662 -0.002 RESID 62 (Q): CB 31.650 31.650 31.096 0.554 RESID 62 (Q): H 7.610 7.610 8.066 -0.456 RESID 63 (K): N 120.300 120.300 120.278 0.022 RESID 63 (K): HA 4.001 4.001 4.209 -0.208 RESID 63 (K): C 175.810 175.810 176.680 -0.870 RESID 63 (K): CA 57.790 57.790 57.367 0.423 RESID 63 (K): CB 32.650 32.650 32.034 0.616 RESID 63 (K): H 8.490 8.490 8.387 0.103 RESID 64 (E): N 113.950 113.950 118.208 -4.258 RESID 64 (E): HA 3.465 3.465 3.690 -0.225 RESID 64 (E): C 175.250 175.250 176.227 -0.977 RESID 64 (E): CA 57.890 57.890 58.100 -0.210 RESID 64 (E): CB 25.900 25.900 29.109 -3.209 RESID 64 (E): H 9.280 9.280 8.829 0.451 RESID 65 (S): N 114.730 114.730 114.779 -0.049 RESID 65 (S): HA 4.640 4.640 4.402 0.238 RESID 65 (S): C 172.160 172.160 173.801 -1.641 RESID 65 (S): CA 60.890 60.890 61.120 -0.230 RESID 65 (S): CB 64.910 64.910 63.778 1.132 RESID 65 (S): H 7.670 7.670 7.535 0.135 RESID 66 (T): N 117.110 117.110 119.039 -1.929 RESID 66 (T): HA 5.270 5.270 4.888 0.382 RESID 66 (T): C 173.950 173.950 173.722 0.228 RESID 66 (T): CA 62.340 62.340 61.901 0.439 RESID 66 (T): CB 70.080 70.080 70.026 0.054 RESID 66 (T): H 8.730 8.730 8.323 0.407 RESID 67 (L): N 127.110 127.110 127.566 -0.456 RESID 67 (L): HA 5.060 5.060 5.044 0.016 RESID 67 (L): C 175.770 175.770 175.637 0.133 RESID 67 (L): CA 53.900 53.900 54.031 -0.131 RESID 67 (L): CB 44.260 44.260 44.170 0.090 RESID 67 (L): H 9.410 9.410 9.218 0.192 RESID 68 (H): N 118.380 118.380 121.935 -3.555 RESID 68 (H): HA 5.240 5.240 5.396 -0.156 RESID 68 (H): C 173.150 173.150 173.628 -0.478 RESID 68 (H): CA 55.000 55.000 54.049 0.951 RESID 68 (H): CB 30.530 30.530 32.340 -1.810 RESID 68 (H): H 9.230 9.230 9.236 -0.006 RESID 69 (L): N 124.460 124.460 129.167 -4.707 RESID 69 (L): HA 5.190 5.190 5.421 -0.231 RESID 69 (L): C 175.270 175.270 174.533 0.737 RESID 69 (L): CA 53.890 53.890 53.015 0.875 RESID 69 (L): CB 44.380 44.380 45.198 -0.818 RESID 69 (L): H 8.340 8.340 8.724 -0.384 RESID 70 (V): N 126.940 126.940 121.884 5.056 RESID 70 (V): HA 4.350 4.350 4.488 -0.138 RESID 70 (V): C 174.000 174.000 173.841 0.159 RESID 70 (V): CA 60.800 60.800 59.547 1.253 RESID 70 (V): CB 34.910 34.910 35.692 -0.782 RESID 70 (V): H 9.200 9.200 8.818 0.382 RESID 71 (L): N 123.130 123.130 122.984 0.146 RESID 71 (L): HA 5.060 5.060 4.994 0.066 RESID 71 (L): C 177.830 177.830 178.051 -0.221 RESID 71 (L): CA 53.940 53.940 52.499 1.441 RESID 71 (L): CB 42.850 42.850 41.707 1.143 RESID 71 (L): H 8.120 8.120 8.476 -0.356 RESID 72 (R): N 123.490 123.490 125.940 -2.450 RESID 72 (R): HA 4.301 4.301 4.112 0.189 RESID 72 (R): C 175.350 175.350 176.232 -0.882 RESID 72 (R): CA 55.610 55.610 56.982 -1.372 RESID 72 (R): CB 31.350 31.350 27.722 3.628 RESID 72 (R): H 8.580 8.580 8.356 0.224 N HA C CA CB H RESID 3 (I): 0.509 -0.291 -1.045 0.563 0.080 0.192 RESID 4 (F): -1.182 0.305 0.113 -0.443 0.062 0.164 RESID 5 (V): -0.954 0.063 0.208 -0.655 0.419 0.079 RESID 6 (K): -2.014 -0.019 0.532 -0.274 -0.192 -0.215 RESID 7 (T): -2.850 0.011 0.184 -0.214 0.001 0.246 RESID 8 (L): 0.372 -0.012 0.613 0.326 0.391 0.160 RESID 9 (T): -4.682 0.170 -0.317 -1.240 -0.162 -0.200 RESID 10 (G): -2.255 ----- 0.302 0.712 ----- 0.218 RESID 11 (K): -0.109 0.091 0.272 -0.296 -0.189 -0.311 RESID 12 (T): -0.462 0.381 0.025 -0.231 0.788 0.397 RESID 13 (I): -1.773 0.091 -0.128 -0.656 0.941 0.375 RESID 14 (T): -1.573 0.246 -0.159 -0.576 -0.122 0.210 RESID 15 (L): -2.988 0.154 -0.935 -0.818 3.001 0.010 RESID 16 (E): -2.335 0.016 -0.235 -0.862 -0.789 -0.568 RESID 17 (V): -4.772 -0.301 -0.545 -0.721 0.884 0.400 RESID 18 (E): -2.049 0.270 -0.099 -0.735 -0.117 0.063 RESID 19 (P): ----- -0.102 -2.545 -0.266 0.015 ----- RESID 20 (S): -5.648 0.099 -0.190 -1.714 0.778 -0.974 RESID 21 (D): -0.402 0.009 0.460 0.122 -0.773 0.410 RESID 22 (T): -3.533 0.159 0.666 -0.975 0.368 -0.318 RESID 23 (I): -1.711 -0.059 1.439 -0.929 -1.998 -0.151 RESID 24 (E): -0.177 0.105 -0.009 0.115 -1.113 1.468 RESID 25 (N): 3.022 0.017 0.346 0.099 -0.479 0.452 RESID 26 (V): 0.889 -0.139 0.053 0.883 -0.770 -0.274 RESID 27 (K): -0.595 0.402 1.569 -0.208 1.391 0.067 RESID 28 (A): 1.606 -0.036 1.144 0.665 -0.722 0.396 RESID 29 (K): 0.493 0.202 1.320 0.449 0.989 0.298 RESID 30 (I): 0.781 -0.077 1.132 0.534 -1.181 0.558 RESID 31 (Q): 2.849 -0.076 0.583 0.748 -0.644 0.796 RESID 32 (D): 0.652 -0.071 -0.341 0.670 -0.169 -0.052 RESID 33 (K): -1.603 -0.121 0.247 0.337 -0.489 -0.266 RESID 34 (E): -1.573 0.179 0.304 -0.713 0.850 0.491 RESID 35 (G): -0.604 ----- -0.300 0.203 ----- 0.156 RESID 36 (I): -0.980 0.088 -0.985 1.124 3.861 -1.557 RESID 37 (P): ----- -0.046 0.667 0.274 0.617 ----- RESID 38 (P): ----- -0.024 -0.285 0.214 1.036 ----- RESID 39 (D): -3.046 0.132 -0.648 -1.671 -1.093 -0.185 RESID 40 (Q): 0.649 0.224 -0.323 -0.503 0.652 0.171 RESID 41 (Q): -0.941 -0.149 1.850 0.711 1.270 0.151 RESID 42 (R): -1.160 -0.075 0.249 0.093 -1.248 0.070 RESID 43 (L): -3.620 ----- -0.102 -1.507 1.680 0.319 RESID 44 (I): -0.446 0.169 2.096 -1.462 -0.226 0.014 RESID 45 (F): -1.542 -0.020 0.281 0.645 0.432 -0.263 RESID 46 (A): 2.412 0.085 -0.242 -0.402 0.081 -0.100 RESID 47 (G): -1.629 ----- -0.638 -0.036 ----- -0.314 RESID 48 (K): -0.221 -0.009 -0.461 -0.606 0.387 0.041 RESID 49 (Q): -1.504 -0.114 0.413 0.773 -0.890 0.110 RESID 50 (L): 0.536 0.142 1.227 0.744 -0.322 -0.214 RESID 51 (E): -0.624 0.023 -1.515 1.406 -1.105 0.296 RESID 52 (D): -3.567 -0.060 0.033 -0.539 0.102 -0.637 RESID 53 (G): 1.534 ----- 0.975 0.410 ----- 0.880 RESID 54 (R): -1.680 -0.117 0.054 0.159 -1.368 -0.004 RESID 55 (T): -3.539 0.116 0.122 -0.466 1.026 -0.581 RESID 56 (L): -4.147 -0.007 1.889 0.217 -1.000 -0.829 RESID 57 (S): -0.482 0.035 1.257 0.220 -0.135 0.453 RESID 58 (D): 1.205 -0.029 -0.160 0.543 -0.233 0.069 RESID 59 (Y): -0.473 0.037 -0.194 0.875 2.007 -0.140 RESID 60 (N): -1.495 0.014 -0.121 -0.294 0.790 0.302 RESID 61 (I): -1.139 -0.542 -0.833 0.575 -1.189 -0.733 RESID 62 (Q): -2.744 -0.188 0.606 -0.002 0.554 -0.456 RESID 63 (K): 0.022 -0.208 -0.870 0.423 0.616 0.103 RESID 64 (E): -4.258 -0.225 -0.977 -0.210 -3.209 0.451 RESID 65 (S): -0.049 0.238 -1.641 -0.230 1.132 0.135 RESID 66 (T): -1.929 0.382 0.228 0.439 0.054 0.407 RESID 67 (L): -0.456 0.016 0.133 -0.131 0.090 0.192 RESID 68 (H): -3.555 -0.156 -0.478 0.951 -1.810 -0.006 RESID 69 (L): -4.707 -0.231 0.737 0.875 -0.818 -0.384 RESID 70 (V): 5.056 -0.138 0.159 1.253 -0.782 0.382 RESID 71 (L): 0.146 0.066 -0.221 1.441 1.143 -0.356 RESID 72 (R): -2.450 0.189 -0.882 -1.372 3.628 0.224 DATA CS_STAT_INFO N RMS: 2.288 ppm Count: 68 Average Difference: 1.086 +/- 2.029 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 74 Average Difference: -0.052 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.824 ppm Count: 71 Average Difference: -0.085 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 0.734 ppm Count: 71 Average Difference: 0.019 +/- 0.739 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 67 Average Difference: -0.117 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 68 Average Difference: -0.040 +/- 0.451 ppm ############################################################################ For conformer 178: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 125.918 -2.698 RESID 2 (Q): HA 5.249 5.249 5.321 -0.072 RESID 2 (Q): C 175.920 175.920 174.746 1.174 RESID 2 (Q): CA 55.080 55.080 54.896 0.184 RESID 2 (Q): CB 30.760 30.760 30.463 0.297 RESID 2 (Q): H 8.900 8.900 8.461 0.439 RESID 3 (I): N 115.340 115.340 118.768 -3.428 RESID 3 (I): HA 4.213 4.213 4.615 -0.402 RESID 3 (I): C 172.450 172.450 173.386 -0.936 RESID 3 (I): CA 59.570 59.570 58.646 0.924 RESID 3 (I): CB 42.210 42.210 41.959 0.251 RESID 3 (I): H 8.320 8.320 8.154 0.166 RESID 4 (F): N 118.110 118.110 119.236 -1.126 RESID 4 (F): HA 5.630 5.630 5.425 0.205 RESID 4 (F): C 175.320 175.320 175.205 0.115 RESID 4 (F): CA 55.210 55.210 55.629 -0.419 RESID 4 (F): CB 41.480 41.480 41.506 -0.026 RESID 4 (F): H 8.610 8.610 8.591 0.019 RESID 5 (V): N 121.000 121.000 122.083 -1.083 RESID 5 (V): HA 4.725 4.725 4.680 0.045 RESID 5 (V): C 174.870 174.870 174.680 0.190 RESID 5 (V): CA 60.620 60.620 61.284 -0.664 RESID 5 (V): CB 34.230 34.230 34.282 -0.052 RESID 5 (V): H 9.300 9.300 9.270 0.030 RESID 6 (K): N 127.520 127.520 128.004 -0.484 RESID 6 (K): HA 5.367 5.367 4.886 0.481 RESID 6 (K): C 177.140 177.140 175.913 1.227 RESID 6 (K): CA 54.520 54.520 54.103 0.417 RESID 6 (K): CB 35.050 35.050 35.216 -0.166 RESID 6 (K): H 8.820 8.820 9.124 -0.304 RESID 7 (T): N 115.400 115.400 116.628 -1.228 RESID 7 (T): HA 4.970 4.970 4.815 0.155 RESID 7 (T): C 176.910 176.910 175.464 1.446 RESID 7 (T): CA 60.470 60.470 59.645 0.825 RESID 7 (T): CB 70.630 70.630 71.297 -0.667 RESID 7 (T): H 8.730 8.730 8.031 0.699 RESID 8 (L): N 121.330 121.330 119.416 1.914 RESID 8 (L): HA 4.310 4.310 4.318 -0.008 RESID 8 (L): C 178.800 178.800 178.026 0.774 RESID 8 (L): CA 57.580 57.580 57.070 0.510 RESID 8 (L): CB 41.970 41.970 42.294 -0.324 RESID 8 (L): H 9.100 9.100 8.657 0.443 RESID 9 (T): N 105.590 105.590 108.997 -3.407 RESID 9 (T): HA 4.428 4.428 4.315 0.113 RESID 9 (T): C 175.520 175.520 175.545 -0.025 RESID 9 (T): CA 61.400 61.400 62.059 -0.659 RESID 9 (T): CB 69.140 69.140 69.255 -0.115 RESID 9 (T): H 7.630 7.630 8.011 -0.381 RESID 10 (G): N 108.890 108.890 110.615 -1.725 RESID 10 (G): C 174.070 174.070 173.655 0.415 RESID 10 (G): CA 45.460 45.460 44.662 0.798 RESID 10 (G): H 7.810 7.810 7.401 0.409 RESID 11 (K): N 121.600 121.600 123.300 -1.700 RESID 11 (K): HA 4.361 4.361 4.206 0.155 RESID 11 (K): C 175.940 175.940 175.746 0.194 RESID 11 (K): CA 56.280 56.280 56.555 -0.275 RESID 11 (K): CB 33.200 33.200 32.882 0.318 RESID 11 (K): H 7.280 7.280 7.937 -0.657 RESID 12 (T): N 120.440 120.440 122.277 -1.837 RESID 12 (T): HA 5.046 5.046 4.879 0.167 RESID 12 (T): C 174.320 174.320 174.684 -0.364 RESID 12 (T): CA 62.390 62.390 62.910 -0.520 RESID 12 (T): CB 69.910 69.910 69.483 0.427 RESID 12 (T): H 8.650 8.650 8.332 0.318 RESID 13 (I): N 127.110 127.110 128.566 -1.456 RESID 13 (I): HA 4.544 4.544 4.328 0.216 RESID 13 (I): C 175.220 175.220 174.936 0.284 RESID 13 (I): CA 59.980 59.980 60.877 -0.897 RESID 13 (I): CB 40.950 40.950 39.767 1.183 RESID 13 (I): H 9.450 9.450 9.253 0.197 RESID 14 (T): N 121.520 121.520 124.119 -2.599 RESID 14 (T): HA 4.964 4.964 4.988 -0.024 RESID 14 (T): C 173.790 173.790 173.747 0.043 RESID 14 (T): CA 61.940 61.940 62.166 -0.226 RESID 14 (T): CB 69.650 69.650 69.614 0.036 RESID 14 (T): H 8.710 8.710 8.746 -0.036 RESID 15 (L): N 124.800 124.800 126.694 -1.894 RESID 15 (L): HA 4.780 4.780 4.619 0.161 RESID 15 (L): C 174.670 174.670 175.846 -1.176 RESID 15 (L): CA 52.830 52.830 53.909 -1.079 RESID 15 (L): CB 47.070 47.070 43.916 3.154 RESID 15 (L): H 8.710 8.710 9.122 -0.412 RESID 16 (E): N 122.160 122.160 122.368 -0.208 RESID 16 (E): HA 4.917 4.917 5.048 -0.131 RESID 16 (E): C 175.860 175.860 175.826 0.034 RESID 16 (E): CA 54.820 54.820 55.312 -0.492 RESID 16 (E): CB 29.450 29.450 30.615 -1.165 RESID 16 (E): H 8.140 8.140 8.667 -0.527 RESID 17 (V): N 117.210 117.210 119.075 -1.865 RESID 17 (V): HA 4.714 4.714 4.892 -0.178 RESID 17 (V): C 174.160 174.160 174.389 -0.229 RESID 17 (V): CA 58.430 58.430 59.074 -0.644 RESID 17 (V): CB 36.400 36.400 35.723 0.677 RESID 17 (V): H 8.900 8.900 8.998 -0.098 RESID 18 (E): N 118.990 118.990 121.584 -2.594 RESID 18 (E): HA 5.079 5.079 4.899 0.180 RESID 18 (E): C 176.160 176.160 175.271 0.889 RESID 18 (E): CA 52.720 52.720 52.461 0.260 RESID 18 (E): CB 30.310 30.310 30.268 0.042 RESID 18 (E): H 8.640 8.640 8.932 -0.292 RESID 19 (P): HA 4.141 4.141 4.298 -0.157 RESID 19 (P): C 175.310 175.310 178.285 -2.975 RESID 19 (P): CA 65.470 65.470 65.656 -0.186 RESID 19 (P): CB 31.950 31.950 31.905 0.045 RESID 20 (S): N 103.400 103.400 111.072 -7.672 RESID 20 (S): HA 4.370 4.370 4.342 0.028 RESID 20 (S): C 174.660 174.660 174.828 -0.168 RESID 20 (S): CA 57.400 57.400 59.275 -1.875 RESID 20 (S): CB 63.370 63.370 63.207 0.163 RESID 20 (S): H 7.040 7.040 8.015 -0.975 RESID 21 (D): N 123.480 123.480 123.524 -0.044 RESID 21 (D): HA 4.695 4.695 4.691 0.004 RESID 21 (D): C 176.360 176.360 176.112 0.248 RESID 21 (D): CA 55.700 55.700 55.244 0.456 RESID 21 (D): CB 40.800 40.800 41.271 -0.471 RESID 21 (D): H 8.030 8.030 8.019 0.011 RESID 22 (T): N 108.800 108.800 112.459 -3.659 RESID 22 (T): HA 4.920 4.920 4.797 0.123 RESID 22 (T): C 176.750 176.750 176.128 0.622 RESID 22 (T): CA 59.690 59.690 61.007 -1.317 RESID 22 (T): CB 71.200 71.200 70.882 0.318 RESID 22 (T): H 7.900 7.900 8.073 -0.173 RESID 23 (I): N 121.190 121.190 122.019 -0.829 RESID 23 (I): HA 3.657 3.657 3.824 -0.167 RESID 23 (I): C 179.040 179.040 177.708 1.332 RESID 23 (I): CA 62.260 62.260 62.212 0.048 RESID 23 (I): CB 34.350 34.350 36.102 -1.752 RESID 23 (I): H 8.560 8.560 8.937 -0.377 RESID 24 (E): N 120.830 120.830 122.342 -1.512 RESID 24 (E): HA 3.917 3.917 3.902 0.015 RESID 24 (E): C 178.640 178.640 178.742 -0.102 RESID 24 (E): CA 60.220 60.220 60.022 0.198 RESID 24 (E): CB 28.280 28.280 29.456 -1.176 RESID 24 (E): H 9.760 9.760 8.378 1.382 RESID 25 (N): N 120.570 120.570 118.050 2.520 RESID 25 (N): HA 4.525 4.525 4.430 0.095 RESID 25 (N): C 178.380 178.380 177.897 0.483 RESID 25 (N): CA 56.060 56.060 56.274 -0.214 RESID 25 (N): CB 38.450 38.450 38.606 -0.156 RESID 25 (N): H 7.920 7.920 7.891 0.029 RESID 26 (V): N 121.710 121.710 120.431 1.279 RESID 26 (V): HA 3.397 3.397 3.604 -0.207 RESID 26 (V): C 177.950 177.950 177.745 0.205 RESID 26 (V): CA 67.660 67.660 67.084 0.576 RESID 26 (V): CB 30.840 30.840 31.773 -0.932 RESID 26 (V): H 8.070 8.070 8.241 -0.171 RESID 27 (K): N 118.860 118.860 120.325 -1.465 RESID 27 (K): HA 4.580 4.580 4.143 0.437 RESID 27 (K): C 180.550 180.550 179.116 1.434 RESID 27 (K): CA 59.250 59.250 59.728 -0.478 RESID 27 (K): CB 33.730 33.730 32.223 1.507 RESID 27 (K): H 8.560 8.560 8.391 0.169 RESID 28 (A): N 123.440 123.440 121.939 1.501 RESID 28 (A): HA 4.160 4.160 4.022 0.138 RESID 28 (A): C 180.300 180.300 178.831 1.469 RESID 28 (A): CA 55.370 55.370 55.196 0.174 RESID 28 (A): CB 17.710 17.710 18.374 -0.664 RESID 28 (A): H 8.060 8.060 8.393 -0.333 RESID 29 (K): N 119.940 119.940 119.489 0.451 RESID 29 (K): HA 4.207 4.207 4.120 0.087 RESID 29 (K): C 180.320 180.320 179.107 1.213 RESID 29 (K): CA 59.650 59.650 58.911 0.739 RESID 29 (K): CB 33.290 33.290 32.528 0.762 RESID 29 (K): H 7.850 7.850 7.778 0.072 RESID 30 (I): N 121.080 121.080 120.549 0.531 RESID 30 (I): HA 3.507 3.507 3.633 -0.126 RESID 30 (I): C 178.310 178.310 177.279 1.031 RESID 30 (I): CA 66.150 66.150 64.941 1.209 RESID 30 (I): CB 36.800 36.800 37.790 -0.990 RESID 30 (I): H 8.280 8.280 8.211 0.069 RESID 31 (Q): N 123.490 123.490 120.832 2.658 RESID 31 (Q): HA 3.829 3.829 3.946 -0.117 RESID 31 (Q): C 178.890 178.890 178.336 0.554 RESID 31 (Q): CA 60.000 60.000 59.181 0.819 RESID 31 (Q): CB 27.720 27.720 28.547 -0.827 RESID 31 (Q): H 8.580 8.580 8.252 0.328 RESID 32 (D): N 119.360 119.360 119.699 -0.339 RESID 32 (D): HA 4.354 4.354 4.401 -0.047 RESID 32 (D): C 177.250 177.250 178.004 -0.754 RESID 32 (D): CA 57.190 57.190 56.750 0.440 RESID 32 (D): CB 40.580 40.580 40.821 -0.241 RESID 32 (D): H 8.010 8.010 8.097 -0.087 RESID 33 (K): N 115.130 115.130 116.327 -1.197 RESID 33 (K): HA 4.337 4.337 4.394 -0.057 RESID 33 (K): C 177.870 177.870 177.615 0.255 RESID 33 (K): CA 58.050 58.050 57.610 0.440 RESID 33 (K): CB 34.170 34.170 33.853 0.317 RESID 33 (K): H 7.430 7.430 7.572 -0.142 RESID 34 (E): N 113.870 113.870 115.959 -2.089 RESID 34 (E): HA 4.625 4.625 4.448 0.177 RESID 34 (E): C 177.840 177.840 177.353 0.487 RESID 34 (E): CA 55.170 55.170 56.171 -1.001 RESID 34 (E): CB 32.660 32.660 31.644 1.016 RESID 34 (E): H 8.740 8.740 8.109 0.631 RESID 35 (G): N 108.650 108.650 109.701 -1.051 RESID 35 (G): C 173.960 173.960 174.226 -0.266 RESID 35 (G): CA 46.080 46.080 46.064 0.016 RESID 35 (G): H 8.530 8.530 8.263 0.267 RESID 36 (I): N 119.880 119.880 121.771 -1.891 RESID 36 (I): HA 4.445 4.445 4.436 0.009 RESID 36 (I): C 173.590 173.590 174.496 -0.906 RESID 36 (I): CA 57.750 57.750 56.272 1.478 RESID 36 (I): CB 40.580 40.580 37.327 3.253 RESID 36 (I): H 6.150 6.150 7.631 -1.481 RESID 37 (P): HA 4.634 4.634 5.035 -0.401 RESID 37 (P): C 176.940 176.940 176.458 0.482 RESID 37 (P): CA 61.660 61.660 61.219 0.441 RESID 37 (P): CB 31.850 31.850 31.442 0.408 RESID 38 (P): HA 4.117 4.117 4.197 -0.080 RESID 38 (P): C 178.320 178.320 178.187 0.133 RESID 38 (P): CA 66.260 66.260 65.491 0.769 RESID 38 (P): CB 32.890 32.890 31.730 1.160 RESID 39 (D): N 113.380 113.380 115.817 -2.437 RESID 39 (D): HA 4.430 4.430 4.311 0.119 RESID 39 (D): C 177.090 177.090 177.350 -0.260 RESID 39 (D): CA 55.640 55.640 56.698 -1.058 RESID 39 (D): CB 39.540 39.540 40.428 -0.888 RESID 39 (D): H 8.550 8.550 8.776 -0.226 RESID 40 (Q): N 116.780 116.780 116.425 0.355 RESID 40 (Q): HA 4.464 4.464 4.273 0.191 RESID 40 (Q): C 175.380 175.380 176.745 -1.365 RESID 40 (Q): CA 55.640 55.640 57.553 -1.913 RESID 40 (Q): CB 30.140 30.140 30.285 -0.145 RESID 40 (Q): H 7.820 7.820 7.698 0.122 RESID 41 (Q): N 117.720 117.720 118.796 -1.076 RESID 41 (Q): HA 4.244 4.244 4.464 -0.220 RESID 41 (Q): C 176.300 176.300 175.875 0.425 RESID 41 (Q): CA 56.470 56.470 56.796 -0.326 RESID 41 (Q): CB 31.650 31.650 29.024 2.626 RESID 41 (Q): H 7.480 7.480 7.296 0.184 RESID 42 (R): N 122.680 122.680 124.025 -1.345 RESID 42 (R): HA 4.500 4.500 4.632 -0.132 RESID 42 (R): C 174.050 174.050 174.417 -0.367 RESID 42 (R): CA 55.050 55.050 54.901 0.149 RESID 42 (R): CB 31.750 31.750 33.121 -1.371 RESID 42 (R): H 8.530 8.530 9.050 -0.520 RESID 43 (L): N 124.040 124.040 125.966 -1.926 RESID 43 (L): C 175.290 175.290 175.498 -0.208 RESID 43 (L): CA 52.980 52.980 53.842 -0.862 RESID 43 (L): CB 45.790 45.790 43.849 1.941 RESID 43 (L): H 8.820 8.820 8.899 -0.079 RESID 44 (I): N 121.920 121.920 122.859 -0.939 RESID 44 (I): HA 4.992 4.992 5.088 -0.096 RESID 44 (I): C 176.060 176.060 174.489 1.571 RESID 44 (I): CA 58.980 58.980 59.074 -0.094 RESID 44 (I): CB 41.420 41.420 39.484 1.936 RESID 44 (I): H 9.030 9.030 9.049 -0.019 RESID 45 (F): N 125.390 125.390 127.926 -2.536 RESID 45 (F): HA 5.045 5.045 4.990 0.055 RESID 45 (F): C 174.470 174.470 174.269 0.201 RESID 45 (F): CA 57.020 57.020 56.400 0.620 RESID 45 (F): CB 43.760 43.760 42.821 0.939 RESID 45 (F): H 8.830 8.830 8.998 -0.168 RESID 46 (A): N 132.200 132.200 130.656 1.544 RESID 46 (A): HA 3.690 3.690 3.743 -0.053 RESID 46 (A): C 177.290 177.290 177.379 -0.089 RESID 46 (A): CA 52.540 52.540 52.460 0.080 RESID 46 (A): CB 16.570 16.570 16.198 0.372 RESID 46 (A): H 8.810 8.810 8.716 0.094 RESID 47 (G): N 102.340 102.340 104.652 -2.312 RESID 47 (G): C 173.810 173.810 174.251 -0.441 RESID 47 (G): CA 45.350 45.350 45.467 -0.117 RESID 47 (G): H 8.130 8.130 8.556 -0.426 RESID 48 (K): N 121.570 121.570 120.399 1.171 RESID 48 (K): HA 4.622 4.622 4.565 0.057 RESID 48 (K): C 174.700 174.700 175.068 -0.368 RESID 48 (K): CA 54.550 54.550 54.812 -0.262 RESID 48 (K): CB 34.530 34.530 35.055 -0.525 RESID 48 (K): H 7.980 7.980 7.710 0.270 RESID 49 (Q): N 122.410 122.410 123.667 -1.257 RESID 49 (Q): HA 4.560 4.560 4.636 -0.076 RESID 49 (Q): C 175.670 175.670 175.869 -0.199 RESID 49 (Q): CA 55.740 55.740 55.983 -0.243 RESID 49 (Q): CB 29.000 29.000 29.201 -0.201 RESID 49 (Q): H 8.600 8.600 8.567 0.033 RESID 50 (L): N 125.520 125.520 128.637 -3.117 RESID 50 (L): HA 4.090 4.090 4.462 -0.372 RESID 50 (L): C 176.660 176.660 175.893 0.767 RESID 50 (L): CA 54.240 54.240 53.961 0.279 RESID 50 (L): CB 41.570 41.570 42.257 -0.687 RESID 50 (L): H 8.530 8.530 8.544 -0.014 RESID 51 (E): N 122.940 122.940 123.476 -0.536 RESID 51 (E): HA 4.488 4.488 4.426 0.062 RESID 51 (E): C 175.870 175.870 177.154 -1.284 RESID 51 (E): CA 55.960 55.960 55.457 0.503 RESID 51 (E): CB 31.570 31.570 31.991 -0.421 RESID 51 (E): H 8.400 8.400 8.212 0.188 RESID 52 (D): N 120.030 120.030 126.864 -6.834 RESID 52 (D): HA 4.359 4.359 4.371 -0.012 RESID 52 (D): C 177.330 177.330 177.534 -0.204 RESID 52 (D): CA 56.960 56.960 58.032 -1.072 RESID 52 (D): CB 40.850 40.850 40.681 0.169 RESID 52 (D): H 8.160 8.160 8.824 -0.664 RESID 53 (G): N 106.660 106.660 103.930 2.730 RESID 53 (G): C 174.870 174.870 174.563 0.307 RESID 53 (G): CA 45.170 45.170 44.849 0.321 RESID 53 (G): H 9.390 9.390 8.525 0.865 RESID 54 (R): N 119.050 119.050 119.594 -0.544 RESID 54 (R): HA 4.695 4.695 4.590 0.105 RESID 54 (R): C 175.350 175.350 174.908 0.442 RESID 54 (R): CA 54.390 54.390 54.738 -0.348 RESID 54 (R): CB 32.650 32.650 33.027 -0.377 RESID 54 (R): H 7.460 7.460 7.360 0.100 RESID 55 (T): N 108.400 108.400 112.504 -4.104 RESID 55 (T): HA 5.240 5.240 5.118 0.122 RESID 55 (T): C 176.560 176.560 176.346 0.214 RESID 55 (T): CA 59.690 59.690 60.536 -0.846 RESID 55 (T): CB 72.260 72.260 71.034 1.226 RESID 55 (T): H 8.730 8.730 8.064 0.666 RESID 56 (L): N 117.920 117.920 121.647 -3.727 RESID 56 (L): HA 4.060 4.060 3.884 0.176 RESID 56 (L): C 180.810 180.810 179.062 1.748 RESID 56 (L): CA 58.710 58.710 58.595 0.115 RESID 56 (L): CB 40.370 40.370 41.407 -1.038 RESID 56 (L): H 8.140 8.140 8.396 -0.256 RESID 57 (S): N 113.330 113.330 113.890 -0.560 RESID 57 (S): HA 4.370 4.370 4.148 0.222 RESID 57 (S): C 178.310 178.310 176.550 1.760 RESID 57 (S): CA 61.080 61.080 62.276 -1.196 RESID 57 (S): CB 62.530 62.530 62.631 -0.101 RESID 57 (S): H 8.470 8.470 8.153 0.317 RESID 58 (D): N 124.190 124.190 122.200 1.990 RESID 58 (D): HA 4.296 4.296 4.289 0.007 RESID 58 (D): C 177.400 177.400 177.505 -0.105 RESID 58 (D): CA 57.180 57.180 56.736 0.444 RESID 58 (D): CB 40.100 40.100 40.672 -0.572 RESID 58 (D): H 7.930 7.930 7.596 0.334 RESID 59 (Y): N 115.510 115.510 115.506 0.004 RESID 59 (Y): HA 4.670 4.670 4.577 0.093 RESID 59 (Y): C 174.700 174.700 174.955 -0.255 RESID 59 (Y): CA 58.250 58.250 57.971 0.279 RESID 59 (Y): CB 40.070 40.070 38.050 2.020 RESID 59 (Y): H 7.250 7.250 7.452 -0.202 RESID 60 (N): N 115.900 115.900 117.415 -1.515 RESID 60 (N): HA 4.355 4.355 4.424 -0.069 RESID 60 (N): C 174.340 174.340 174.634 -0.294 RESID 60 (N): CA 54.120 54.120 54.366 -0.246 RESID 60 (N): CB 37.410 37.410 37.045 0.365 RESID 60 (N): H 8.150 8.150 7.939 0.211 RESID 61 (I): N 118.600 118.600 118.938 -0.338 RESID 61 (I): HA 3.393 3.393 3.972 -0.579 RESID 61 (I): C 174.610 174.610 174.842 -0.232 RESID 61 (I): CA 62.420 62.420 61.260 1.160 RESID 61 (I): CB 36.740 36.740 38.633 -1.893 RESID 61 (I): H 7.250 7.250 7.837 -0.587 RESID 62 (Q): N 124.740 124.740 123.989 0.751 RESID 62 (Q): HA 4.506 4.506 4.855 -0.349 RESID 62 (Q): C 175.970 175.970 175.409 0.561 RESID 62 (Q): CA 53.660 53.660 53.358 0.302 RESID 62 (Q): CB 31.650 31.650 31.970 -0.320 RESID 62 (Q): H 7.610 7.610 8.150 -0.540 RESID 63 (K): N 120.300 120.300 121.562 -1.262 RESID 63 (K): HA 4.001 4.001 4.112 -0.111 RESID 63 (K): C 175.810 175.810 177.005 -1.195 RESID 63 (K): CA 57.790 57.790 57.913 -0.123 RESID 63 (K): CB 32.650 32.650 32.094 0.556 RESID 63 (K): H 8.490 8.490 8.643 -0.153 RESID 64 (E): N 113.950 113.950 117.585 -3.635 RESID 64 (E): HA 3.465 3.465 3.793 -0.328 RESID 64 (E): C 175.250 175.250 175.972 -0.722 RESID 64 (E): CA 57.890 57.890 57.894 -0.004 RESID 64 (E): CB 25.900 25.900 28.689 -2.789 RESID 64 (E): H 9.280 9.280 8.633 0.647 RESID 65 (S): N 114.730 114.730 116.483 -1.753 RESID 65 (S): HA 4.640 4.640 4.366 0.274 RESID 65 (S): C 172.160 172.160 173.941 -1.781 RESID 65 (S): CA 60.890 60.890 60.515 0.375 RESID 65 (S): CB 64.910 64.910 63.995 0.915 RESID 65 (S): H 7.670 7.670 7.309 0.361 RESID 66 (T): N 117.110 117.110 119.911 -2.801 RESID 66 (T): HA 5.270 5.270 5.192 0.078 RESID 66 (T): C 173.950 173.950 173.857 0.093 RESID 66 (T): CA 62.340 62.340 61.452 0.888 RESID 66 (T): CB 70.080 70.080 70.903 -0.823 RESID 66 (T): H 8.730 8.730 8.460 0.270 RESID 67 (L): N 127.110 127.110 127.412 -0.302 RESID 67 (L): HA 5.060 5.060 4.738 0.322 RESID 67 (L): C 175.770 175.770 175.408 0.362 RESID 67 (L): CA 53.900 53.900 53.521 0.379 RESID 67 (L): CB 44.260 44.260 44.671 -0.411 RESID 67 (L): H 9.410 9.410 9.120 0.290 RESID 68 (H): N 118.380 118.380 119.630 -1.250 RESID 68 (H): HA 5.240 5.240 5.253 -0.013 RESID 68 (H): C 173.150 173.150 174.253 -1.103 RESID 68 (H): CA 55.000 55.000 54.570 0.430 RESID 68 (H): CB 30.530 30.530 30.960 -0.430 RESID 68 (H): H 9.230 9.230 8.884 0.346 RESID 69 (L): N 124.460 124.460 128.229 -3.769 RESID 69 (L): HA 5.190 5.190 5.098 0.092 RESID 69 (L): C 175.270 175.270 174.885 0.385 RESID 69 (L): CA 53.890 53.890 53.791 0.098 RESID 69 (L): CB 44.380 44.380 43.429 0.951 RESID 69 (L): H 8.340 8.340 8.536 -0.196 RESID 70 (V): N 126.940 126.940 127.603 -0.663 RESID 70 (V): HA 4.350 4.350 4.402 -0.052 RESID 70 (V): C 174.000 174.000 174.718 -0.718 RESID 70 (V): CA 60.800 60.800 60.968 -0.168 RESID 70 (V): CB 34.910 34.910 34.331 0.579 RESID 70 (V): H 9.200 9.200 9.217 -0.017 RESID 71 (L): N 123.130 123.130 125.496 -2.366 RESID 71 (L): HA 5.060 5.060 4.654 0.406 RESID 71 (L): C 177.830 177.830 176.775 1.055 RESID 71 (L): CA 53.940 53.940 54.269 -0.329 RESID 71 (L): CB 42.850 42.850 42.512 0.338 RESID 71 (L): H 8.120 8.120 8.560 -0.440 RESID 72 (R): N 123.490 123.490 124.542 -1.052 RESID 72 (R): HA 4.301 4.301 4.391 -0.090 RESID 72 (R): C 175.350 175.350 175.749 -0.399 RESID 72 (R): CA 55.610 55.610 56.006 -0.396 RESID 72 (R): CB 31.350 31.350 30.862 0.488 RESID 72 (R): H 8.580 8.580 8.627 -0.047 N HA C CA CB H RESID 3 (I): -3.428 -0.402 -0.936 0.924 0.251 0.166 RESID 4 (F): -1.126 0.205 0.115 -0.419 -0.026 0.019 RESID 5 (V): -1.083 0.045 0.190 -0.664 -0.052 0.030 RESID 6 (K): -0.484 0.481 1.227 0.417 -0.166 -0.304 RESID 7 (T): -1.228 0.155 1.446 0.825 -0.667 0.699 RESID 8 (L): 1.914 -0.008 0.774 0.510 -0.324 0.443 RESID 9 (T): -3.407 0.113 -0.025 -0.659 -0.115 -0.381 RESID 10 (G): -1.725 ----- 0.415 0.798 ----- 0.409 RESID 11 (K): -1.700 0.155 0.194 -0.275 0.318 -0.657 RESID 12 (T): -1.837 0.167 -0.364 -0.520 0.427 0.318 RESID 13 (I): -1.456 0.216 0.284 -0.897 1.183 0.197 RESID 14 (T): -2.599 -0.024 0.043 -0.226 0.036 -0.036 RESID 15 (L): -1.894 0.161 -1.176 -1.079 3.154 -0.412 RESID 16 (E): -0.208 -0.131 0.034 -0.492 -1.165 -0.527 RESID 17 (V): -1.865 -0.178 -0.229 -0.644 0.677 -0.098 RESID 18 (E): -2.594 0.180 0.889 0.260 0.042 -0.292 RESID 19 (P): ----- -0.157 -2.975 -0.186 0.045 ----- RESID 20 (S): -7.672 0.028 -0.168 -1.875 0.163 -0.975 RESID 21 (D): -0.044 0.004 0.248 0.456 -0.471 0.011 RESID 22 (T): -3.659 0.123 0.622 -1.317 0.318 -0.173 RESID 23 (I): -0.829 -0.167 1.332 0.048 -1.752 -0.377 RESID 24 (E): -1.512 0.015 -0.102 0.198 -1.176 1.382 RESID 25 (N): 2.520 0.095 0.483 -0.214 -0.156 0.029 RESID 26 (V): 1.279 -0.207 0.205 0.576 -0.932 -0.171 RESID 27 (K): -1.465 0.437 1.434 -0.478 1.507 0.169 RESID 28 (A): 1.501 0.138 1.469 0.174 -0.664 -0.333 RESID 29 (K): 0.451 0.087 1.213 0.739 0.762 0.072 RESID 30 (I): 0.531 -0.126 1.031 1.209 -0.990 0.069 RESID 31 (Q): 2.658 -0.117 0.554 0.819 -0.827 0.328 RESID 32 (D): -0.339 -0.047 -0.754 0.440 -0.241 -0.087 RESID 33 (K): -1.197 -0.057 0.255 0.440 0.317 -0.142 RESID 34 (E): -2.089 0.177 0.487 -1.001 1.016 0.631 RESID 35 (G): -1.051 ----- -0.266 0.016 ----- 0.267 RESID 36 (I): -1.891 0.009 -0.906 1.478 3.253 -1.481 RESID 37 (P): ----- -0.401 0.482 0.441 0.408 ----- RESID 38 (P): ----- -0.080 0.133 0.769 1.160 ----- RESID 39 (D): -2.437 0.119 -0.260 -1.058 -0.888 -0.226 RESID 40 (Q): 0.355 0.191 -1.365 -1.913 -0.145 0.122 RESID 41 (Q): -1.076 -0.220 0.425 -0.326 2.626 0.184 RESID 42 (R): -1.345 -0.132 -0.367 0.149 -1.371 -0.520 RESID 43 (L): -1.926 ----- -0.208 -0.862 1.941 -0.079 RESID 44 (I): -0.939 -0.096 1.571 -0.094 1.936 -0.019 RESID 45 (F): -2.536 0.055 0.201 0.620 0.939 -0.168 RESID 46 (A): 1.544 -0.053 -0.089 0.080 0.372 0.094 RESID 47 (G): -2.312 ----- -0.441 -0.117 ----- -0.426 RESID 48 (K): 1.171 0.057 -0.368 -0.262 -0.525 0.270 RESID 49 (Q): -1.257 -0.076 -0.199 -0.243 -0.201 0.033 RESID 50 (L): -3.117 -0.372 0.767 0.279 -0.687 -0.014 RESID 51 (E): -0.536 0.062 -1.284 0.503 -0.421 0.188 RESID 52 (D): -6.834 -0.012 -0.204 -1.072 0.169 -0.664 RESID 53 (G): 2.730 ----- 0.307 0.321 ----- 0.865 RESID 54 (R): -0.544 0.105 0.442 -0.348 -0.377 0.100 RESID 55 (T): -4.104 0.122 0.214 -0.846 1.226 0.666 RESID 56 (L): -3.727 0.176 1.748 0.115 -1.038 -0.256 RESID 57 (S): -0.560 0.222 1.760 -1.196 -0.101 0.317 RESID 58 (D): 1.990 0.007 -0.105 0.444 -0.572 0.334 RESID 59 (Y): 0.004 0.093 -0.255 0.279 2.020 -0.202 RESID 60 (N): -1.515 -0.069 -0.294 -0.246 0.365 0.211 RESID 61 (I): -0.338 -0.579 -0.232 1.160 -1.893 -0.587 RESID 62 (Q): 0.751 -0.349 0.561 0.302 -0.320 -0.540 RESID 63 (K): -1.262 -0.111 -1.195 -0.123 0.556 -0.153 RESID 64 (E): -3.635 -0.328 -0.722 -0.004 -2.789 0.647 RESID 65 (S): -1.753 0.274 -1.781 0.375 0.915 0.361 RESID 66 (T): -2.801 0.078 0.093 0.888 -0.823 0.270 RESID 67 (L): -0.302 0.322 0.362 0.379 -0.411 0.290 RESID 68 (H): -1.250 -0.013 -1.103 0.430 -0.430 0.346 RESID 69 (L): -3.769 0.092 0.385 0.098 0.951 -0.196 RESID 70 (V): -0.663 -0.052 -0.718 -0.168 0.579 -0.017 RESID 71 (L): -2.366 0.406 1.055 -0.329 0.338 -0.440 RESID 72 (R): -1.052 -0.090 -0.399 -0.396 0.488 -0.047 DATA CS_STAT_INFO N RMS: 2.295 ppm Count: 68 Average Difference: 1.259 +/- 1.933 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 74 Average Difference: -0.046 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.860 ppm Count: 71 Average Difference: -0.100 +/- 0.860 ppm DATA CS_STAT_INFO CA RMS: 0.686 ppm Count: 71 Average Difference: 0.034 +/- 0.690 ppm DATA CS_STAT_INFO CB RMS: 1.091 ppm Count: 67 Average Difference: -0.120 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 68 Average Difference: 0.000 +/- 0.438 ppm ############################################################################ For conformer 179: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.690 1.530 RESID 2 (Q): HA 5.249 5.249 5.235 0.014 RESID 2 (Q): C 175.920 175.920 175.239 0.681 RESID 2 (Q): CA 55.080 55.080 54.888 0.193 RESID 2 (Q): CB 30.760 30.760 30.397 0.363 RESID 2 (Q): H 8.900 8.900 8.355 0.545 RESID 3 (I): N 115.340 115.340 118.797 -3.457 RESID 3 (I): HA 4.213 4.213 4.354 -0.141 RESID 3 (I): C 172.450 172.450 173.319 -0.869 RESID 3 (I): CA 59.570 59.570 59.476 0.094 RESID 3 (I): CB 42.210 42.210 41.987 0.223 RESID 3 (I): H 8.320 8.320 8.098 0.222 RESID 4 (F): N 118.110 118.110 121.487 -3.377 RESID 4 (F): HA 5.630 5.630 5.375 0.255 RESID 4 (F): C 175.320 175.320 174.794 0.526 RESID 4 (F): CA 55.210 55.210 55.523 -0.313 RESID 4 (F): CB 41.480 41.480 41.190 0.290 RESID 4 (F): H 8.610 8.610 8.373 0.237 RESID 5 (V): N 121.000 121.000 123.577 -2.577 RESID 5 (V): HA 4.725 4.725 4.813 -0.088 RESID 5 (V): C 174.870 174.870 174.426 0.444 RESID 5 (V): CA 60.620 60.620 60.444 0.176 RESID 5 (V): CB 34.230 34.230 34.373 -0.143 RESID 5 (V): H 9.300 9.300 9.278 0.022 RESID 6 (K): N 127.520 127.520 129.155 -1.635 RESID 6 (K): HA 5.367 5.367 5.297 0.070 RESID 6 (K): C 177.140 177.140 176.817 0.323 RESID 6 (K): CA 54.520 54.520 54.780 -0.260 RESID 6 (K): CB 35.050 35.050 35.398 -0.348 RESID 6 (K): H 8.820 8.820 9.347 -0.527 RESID 7 (T): N 115.400 115.400 117.517 -2.117 RESID 7 (T): HA 4.970 4.970 5.064 -0.094 RESID 7 (T): C 176.910 176.910 176.655 0.255 RESID 7 (T): CA 60.470 60.470 60.345 0.125 RESID 7 (T): CB 70.630 70.630 71.013 -0.383 RESID 7 (T): H 8.730 8.730 8.792 -0.062 RESID 8 (L): N 121.330 121.330 120.186 1.144 RESID 8 (L): HA 4.310 4.310 4.437 -0.127 RESID 8 (L): C 178.800 178.800 178.299 0.501 RESID 8 (L): CA 57.580 57.580 56.832 0.748 RESID 8 (L): CB 41.970 41.970 41.649 0.321 RESID 8 (L): H 9.100 9.100 8.772 0.328 RESID 9 (T): N 105.590 105.590 109.840 -4.250 RESID 9 (T): HA 4.428 4.428 4.323 0.105 RESID 9 (T): C 175.520 175.520 175.736 -0.216 RESID 9 (T): CA 61.400 61.400 62.028 -0.627 RESID 9 (T): CB 69.140 69.140 69.398 -0.258 RESID 9 (T): H 7.630 7.630 7.683 -0.053 RESID 10 (G): N 108.890 108.890 111.213 -2.323 RESID 10 (G): C 174.070 174.070 173.724 0.346 RESID 10 (G): CA 45.460 45.460 45.102 0.358 RESID 10 (G): H 7.810 7.810 7.755 0.055 RESID 11 (K): N 121.600 121.600 120.321 1.279 RESID 11 (K): HA 4.361 4.361 4.496 -0.135 RESID 11 (K): C 175.940 175.940 175.630 0.310 RESID 11 (K): CA 56.280 56.280 55.683 0.597 RESID 11 (K): CB 33.200 33.200 33.694 -0.494 RESID 11 (K): H 7.280 7.280 7.822 -0.542 RESID 12 (T): N 120.440 120.440 118.904 1.536 RESID 12 (T): HA 5.046 5.046 5.299 -0.253 RESID 12 (T): C 174.320 174.320 174.264 0.056 RESID 12 (T): CA 62.390 62.390 61.416 0.974 RESID 12 (T): CB 69.910 69.910 70.049 -0.139 RESID 12 (T): H 8.650 8.650 8.324 0.326 RESID 13 (I): N 127.110 127.110 128.335 -1.225 RESID 13 (I): HA 4.544 4.544 4.491 0.053 RESID 13 (I): C 175.220 175.220 175.312 -0.092 RESID 13 (I): CA 59.980 59.980 60.368 -0.388 RESID 13 (I): CB 40.950 40.950 40.454 0.496 RESID 13 (I): H 9.450 9.450 9.070 0.380 RESID 14 (T): N 121.520 121.520 120.049 1.471 RESID 14 (T): HA 4.964 4.964 4.970 -0.006 RESID 14 (T): C 173.790 173.790 173.892 -0.102 RESID 14 (T): CA 61.940 61.940 61.025 0.915 RESID 14 (T): CB 69.650 69.650 69.849 -0.199 RESID 14 (T): H 8.710 8.710 8.477 0.233 RESID 15 (L): N 124.800 124.800 126.742 -1.942 RESID 15 (L): HA 4.780 4.780 4.739 0.041 RESID 15 (L): C 174.670 174.670 175.644 -0.974 RESID 15 (L): CA 52.830 52.830 53.553 -0.723 RESID 15 (L): CB 47.070 47.070 46.570 0.500 RESID 15 (L): H 8.710 8.710 8.878 -0.168 RESID 16 (E): N 122.160 122.160 122.270 -0.110 RESID 16 (E): HA 4.917 4.917 5.267 -0.350 RESID 16 (E): C 175.860 175.860 176.155 -0.295 RESID 16 (E): CA 54.820 54.820 55.246 -0.426 RESID 16 (E): CB 29.450 29.450 30.472 -1.022 RESID 16 (E): H 8.140 8.140 8.654 -0.514 RESID 17 (V): N 117.210 117.210 118.636 -1.426 RESID 17 (V): HA 4.714 4.714 5.014 -0.300 RESID 17 (V): C 174.160 174.160 174.723 -0.563 RESID 17 (V): CA 58.430 58.430 59.064 -0.634 RESID 17 (V): CB 36.400 36.400 35.720 0.680 RESID 17 (V): H 8.900 8.900 8.691 0.209 RESID 18 (E): N 118.990 118.990 121.320 -2.330 RESID 18 (E): HA 5.079 5.079 4.797 0.282 RESID 18 (E): C 176.160 176.160 174.914 1.246 RESID 18 (E): CA 52.720 52.720 52.776 -0.056 RESID 18 (E): CB 30.310 30.310 31.233 -0.923 RESID 18 (E): H 8.640 8.640 9.230 -0.590 RESID 19 (P): HA 4.141 4.141 4.314 -0.173 RESID 19 (P): C 175.310 175.310 177.540 -2.230 RESID 19 (P): CA 65.470 65.470 65.303 0.167 RESID 19 (P): CB 31.950 31.950 32.017 -0.067 RESID 20 (S): N 103.400 103.400 110.294 -6.894 RESID 20 (S): HA 4.370 4.370 4.328 0.042 RESID 20 (S): C 174.660 174.660 173.955 0.705 RESID 20 (S): CA 57.400 57.400 59.477 -2.077 RESID 20 (S): CB 63.370 63.370 62.802 0.568 RESID 20 (S): H 7.040 7.040 8.013 -0.973 RESID 21 (D): N 123.480 123.480 122.419 1.061 RESID 21 (D): HA 4.695 4.695 4.819 -0.124 RESID 21 (D): C 176.360 176.360 175.564 0.796 RESID 21 (D): CA 55.700 55.700 54.858 0.842 RESID 21 (D): CB 40.800 40.800 41.833 -1.033 RESID 21 (D): H 8.030 8.030 7.714 0.316 RESID 22 (T): N 108.800 108.800 112.378 -3.578 RESID 22 (T): HA 4.920 4.920 4.856 0.064 RESID 22 (T): C 176.750 176.750 175.995 0.755 RESID 22 (T): CA 59.690 59.690 61.092 -1.401 RESID 22 (T): CB 71.200 71.200 70.553 0.647 RESID 22 (T): H 7.900 7.900 8.254 -0.354 RESID 23 (I): N 121.190 121.190 122.846 -1.656 RESID 23 (I): HA 3.657 3.657 3.851 -0.194 RESID 23 (I): C 179.040 179.040 177.633 1.407 RESID 23 (I): CA 62.260 62.260 62.754 -0.494 RESID 23 (I): CB 34.350 34.350 36.526 -2.176 RESID 23 (I): H 8.560 8.560 8.968 -0.408 RESID 24 (E): N 120.830 120.830 121.204 -0.374 RESID 24 (E): HA 3.917 3.917 3.883 0.034 RESID 24 (E): C 178.640 178.640 178.588 0.052 RESID 24 (E): CA 60.220 60.220 60.075 0.145 RESID 24 (E): CB 28.280 28.280 29.303 -1.023 RESID 24 (E): H 9.760 9.760 8.715 1.045 RESID 25 (N): N 120.570 120.570 117.221 3.349 RESID 25 (N): HA 4.525 4.525 4.489 0.036 RESID 25 (N): C 178.380 178.380 178.030 0.350 RESID 25 (N): CA 56.060 56.060 55.947 0.113 RESID 25 (N): CB 38.450 38.450 38.754 -0.304 RESID 25 (N): H 7.920 7.920 7.794 0.126 RESID 26 (V): N 121.710 121.710 121.170 0.540 RESID 26 (V): HA 3.397 3.397 3.569 -0.172 RESID 26 (V): C 177.950 177.950 177.525 0.425 RESID 26 (V): CA 67.660 67.660 66.579 1.081 RESID 26 (V): CB 30.840 30.840 31.782 -0.942 RESID 26 (V): H 8.070 8.070 8.020 0.050 RESID 27 (K): N 118.860 118.860 120.195 -1.335 RESID 27 (K): HA 4.580 4.580 4.154 0.426 RESID 27 (K): C 180.550 180.550 178.971 1.579 RESID 27 (K): CA 59.250 59.250 59.782 -0.532 RESID 27 (K): CB 33.730 33.730 32.292 1.438 RESID 27 (K): H 8.560 8.560 8.453 0.107 RESID 28 (A): N 123.440 123.440 121.099 2.341 RESID 28 (A): HA 4.160 4.160 4.191 -0.031 RESID 28 (A): C 180.300 180.300 179.265 1.035 RESID 28 (A): CA 55.370 55.370 54.769 0.601 RESID 28 (A): CB 17.710 17.710 18.506 -0.796 RESID 28 (A): H 8.060 8.060 8.317 -0.257 RESID 29 (K): N 119.940 119.940 119.289 0.651 RESID 29 (K): HA 4.207 4.207 4.128 0.079 RESID 29 (K): C 180.320 180.320 178.902 1.418 RESID 29 (K): CA 59.650 59.650 58.909 0.741 RESID 29 (K): CB 33.290 33.290 32.345 0.945 RESID 29 (K): H 7.850 7.850 7.582 0.268 RESID 30 (I): N 121.080 121.080 121.662 -0.582 RESID 30 (I): HA 3.507 3.507 3.611 -0.104 RESID 30 (I): C 178.310 178.310 177.324 0.986 RESID 30 (I): CA 66.150 66.150 65.545 0.605 RESID 30 (I): CB 36.800 36.800 37.771 -0.971 RESID 30 (I): H 8.280 8.280 8.368 -0.088 RESID 31 (Q): N 123.490 123.490 120.888 2.602 RESID 31 (Q): HA 3.829 3.829 4.037 -0.208 RESID 31 (Q): C 178.890 178.890 177.969 0.921 RESID 31 (Q): CA 60.000 60.000 59.113 0.887 RESID 31 (Q): CB 27.720 27.720 28.631 -0.911 RESID 31 (Q): H 8.580 8.580 8.166 0.414 RESID 32 (D): N 119.360 119.360 118.027 1.333 RESID 32 (D): HA 4.354 4.354 4.418 -0.064 RESID 32 (D): C 177.250 177.250 178.266 -1.016 RESID 32 (D): CA 57.190 57.190 56.593 0.597 RESID 32 (D): CB 40.580 40.580 40.953 -0.373 RESID 32 (D): H 8.010 8.010 7.889 0.121 RESID 33 (K): N 115.130 115.130 118.734 -3.604 RESID 33 (K): HA 4.337 4.337 4.221 0.116 RESID 33 (K): C 177.870 177.870 177.799 0.071 RESID 33 (K): CA 58.050 58.050 58.137 -0.087 RESID 33 (K): CB 34.170 34.170 33.318 0.852 RESID 33 (K): H 7.430 7.430 7.607 -0.177 RESID 34 (E): N 113.870 113.870 115.398 -1.528 RESID 34 (E): HA 4.625 4.625 4.460 0.165 RESID 34 (E): C 177.840 177.840 176.861 0.979 RESID 34 (E): CA 55.170 55.170 55.404 -0.234 RESID 34 (E): CB 32.660 32.660 31.806 0.854 RESID 34 (E): H 8.740 8.740 7.966 0.774 RESID 35 (G): N 108.650 108.650 107.461 1.189 RESID 35 (G): C 173.960 173.960 174.501 -0.541 RESID 35 (G): CA 46.080 46.080 45.619 0.461 RESID 35 (G): H 8.530 8.530 7.824 0.706 RESID 36 (I): N 119.880 119.880 122.793 -2.913 RESID 36 (I): HA 4.445 4.445 4.379 0.066 RESID 36 (I): C 173.590 173.590 174.433 -0.843 RESID 36 (I): CA 57.750 57.750 58.131 -0.381 RESID 36 (I): CB 40.580 40.580 38.757 1.823 RESID 36 (I): H 6.150 6.150 7.566 -1.416 RESID 37 (P): HA 4.634 4.634 4.665 -0.031 RESID 37 (P): C 176.940 176.940 175.845 1.095 RESID 37 (P): CA 61.660 61.660 61.320 0.340 RESID 37 (P): CB 31.850 31.850 30.942 0.908 RESID 38 (P): HA 4.117 4.117 4.170 -0.053 RESID 38 (P): C 178.320 178.320 178.529 -0.209 RESID 38 (P): CA 66.260 66.260 65.904 0.356 RESID 38 (P): CB 32.890 32.890 31.948 0.942 RESID 39 (D): N 113.380 113.380 115.791 -2.411 RESID 39 (D): HA 4.430 4.430 4.373 0.057 RESID 39 (D): C 177.090 177.090 177.958 -0.868 RESID 39 (D): CA 55.640 55.640 56.976 -1.336 RESID 39 (D): CB 39.540 39.540 40.453 -0.913 RESID 39 (D): H 8.550 8.550 8.660 -0.110 RESID 40 (Q): N 116.780 116.780 118.524 -1.744 RESID 40 (Q): HA 4.464 4.464 4.184 0.280 RESID 40 (Q): C 175.380 175.380 176.775 -1.395 RESID 40 (Q): CA 55.640 55.640 57.419 -1.779 RESID 40 (Q): CB 30.140 30.140 29.605 0.535 RESID 40 (Q): H 7.820 7.820 7.804 0.016 RESID 41 (Q): N 117.720 117.720 120.330 -2.610 RESID 41 (Q): HA 4.244 4.244 4.031 0.213 RESID 41 (Q): C 176.300 176.300 175.125 1.175 RESID 41 (Q): CA 56.470 56.470 57.396 -0.926 RESID 41 (Q): CB 31.650 31.650 28.598 3.052 RESID 41 (Q): H 7.480 7.480 7.645 -0.165 RESID 42 (R): N 122.680 122.680 125.781 -3.101 RESID 42 (R): HA 4.500 4.500 4.602 -0.102 RESID 42 (R): C 174.050 174.050 173.996 0.054 RESID 42 (R): CA 55.050 55.050 54.673 0.377 RESID 42 (R): CB 31.750 31.750 32.725 -0.975 RESID 42 (R): H 8.530 8.530 8.733 -0.203 RESID 43 (L): N 124.040 124.040 127.596 -3.556 RESID 43 (L): C 175.290 175.290 175.463 -0.173 RESID 43 (L): CA 52.980 52.980 53.603 -0.623 RESID 43 (L): CB 45.790 45.790 44.110 1.680 RESID 43 (L): H 8.820 8.820 8.816 0.004 RESID 44 (I): N 121.920 121.920 123.339 -1.419 RESID 44 (I): HA 4.992 4.992 5.047 -0.055 RESID 44 (I): C 176.060 176.060 174.238 1.822 RESID 44 (I): CA 58.980 58.980 59.918 -0.938 RESID 44 (I): CB 41.420 41.420 41.940 -0.520 RESID 44 (I): H 9.030 9.030 8.763 0.267 RESID 45 (F): N 125.390 125.390 126.370 -0.980 RESID 45 (F): HA 5.045 5.045 5.013 0.032 RESID 45 (F): C 174.470 174.470 174.368 0.102 RESID 45 (F): CA 57.020 57.020 56.118 0.902 RESID 45 (F): CB 43.760 43.760 43.113 0.647 RESID 45 (F): H 8.830 8.830 8.702 0.128 RESID 46 (A): N 132.200 132.200 130.043 2.157 RESID 46 (A): HA 3.690 3.690 3.658 0.032 RESID 46 (A): C 177.290 177.290 177.566 -0.276 RESID 46 (A): CA 52.540 52.540 53.189 -0.649 RESID 46 (A): CB 16.570 16.570 16.580 -0.010 RESID 46 (A): H 8.810 8.810 8.839 -0.029 RESID 47 (G): N 102.340 102.340 104.175 -1.835 RESID 47 (G): C 173.810 173.810 174.455 -0.645 RESID 47 (G): CA 45.350 45.350 45.210 0.140 RESID 47 (G): H 8.130 8.130 8.384 -0.254 RESID 48 (K): N 121.570 121.570 122.137 -0.567 RESID 48 (K): HA 4.622 4.622 4.510 0.112 RESID 48 (K): C 174.700 174.700 175.581 -0.881 RESID 48 (K): CA 54.550 54.550 55.307 -0.757 RESID 48 (K): CB 34.530 34.530 34.081 0.449 RESID 48 (K): H 7.980 7.980 8.079 -0.099 RESID 49 (Q): N 122.410 122.410 126.024 -3.614 RESID 49 (Q): HA 4.560 4.560 4.568 -0.008 RESID 49 (Q): C 175.670 175.670 175.633 0.037 RESID 49 (Q): CA 55.740 55.740 56.065 -0.325 RESID 49 (Q): CB 29.000 29.000 29.241 -0.241 RESID 49 (Q): H 8.600 8.600 8.602 -0.002 RESID 50 (L): N 125.520 125.520 129.263 -3.743 RESID 50 (L): HA 4.090 4.090 4.092 -0.002 RESID 50 (L): C 176.660 176.660 176.268 0.392 RESID 50 (L): CA 54.240 54.240 54.466 -0.226 RESID 50 (L): CB 41.570 41.570 41.886 -0.316 RESID 50 (L): H 8.530 8.530 8.538 -0.008 RESID 51 (E): N 122.940 122.940 123.593 -0.653 RESID 51 (E): HA 4.488 4.488 4.617 -0.129 RESID 51 (E): C 175.870 175.870 176.548 -0.678 RESID 51 (E): CA 55.960 55.960 55.175 0.785 RESID 51 (E): CB 31.570 31.570 32.809 -1.239 RESID 51 (E): H 8.400 8.400 8.520 -0.120 RESID 52 (D): N 120.030 120.030 123.570 -3.540 RESID 52 (D): HA 4.359 4.359 4.553 -0.194 RESID 52 (D): C 177.330 177.330 177.215 0.115 RESID 52 (D): CA 56.960 56.960 56.593 0.367 RESID 52 (D): CB 40.850 40.850 41.076 -0.226 RESID 52 (D): H 8.160 8.160 8.854 -0.694 RESID 53 (G): N 106.660 106.660 105.610 1.050 RESID 53 (G): C 174.870 174.870 174.017 0.853 RESID 53 (G): CA 45.170 45.170 44.675 0.494 RESID 53 (G): H 9.390 9.390 8.448 0.942 RESID 54 (R): N 119.050 119.050 121.446 -2.396 RESID 54 (R): HA 4.695 4.695 4.776 -0.081 RESID 54 (R): C 175.350 175.350 175.513 -0.163 RESID 54 (R): CA 54.390 54.390 54.504 -0.114 RESID 54 (R): CB 32.650 32.650 32.954 -0.304 RESID 54 (R): H 7.460 7.460 7.540 -0.080 RESID 55 (T): N 108.400 108.400 112.120 -3.720 RESID 55 (T): HA 5.240 5.240 5.191 0.049 RESID 55 (T): C 176.560 176.560 176.020 0.540 RESID 55 (T): CA 59.690 59.690 59.707 -0.017 RESID 55 (T): CB 72.260 72.260 71.634 0.626 RESID 55 (T): H 8.730 8.730 9.209 -0.479 RESID 56 (L): N 117.920 117.920 120.812 -2.892 RESID 56 (L): HA 4.060 4.060 3.999 0.061 RESID 56 (L): C 180.810 180.810 179.114 1.696 RESID 56 (L): CA 58.710 58.710 58.412 0.298 RESID 56 (L): CB 40.370 40.370 41.423 -1.053 RESID 56 (L): H 8.140 8.140 8.758 -0.618 RESID 57 (S): N 113.330 113.330 114.464 -1.134 RESID 57 (S): HA 4.370 4.370 4.211 0.159 RESID 57 (S): C 178.310 178.310 176.574 1.736 RESID 57 (S): CA 61.080 61.080 61.533 -0.453 RESID 57 (S): CB 62.530 62.530 62.351 0.179 RESID 57 (S): H 8.470 8.470 8.518 -0.048 RESID 58 (D): N 124.190 124.190 122.752 1.438 RESID 58 (D): HA 4.296 4.296 4.376 -0.080 RESID 58 (D): C 177.400 177.400 177.162 0.238 RESID 58 (D): CA 57.180 57.180 56.479 0.701 RESID 58 (D): CB 40.100 40.100 40.522 -0.422 RESID 58 (D): H 7.930 7.930 7.578 0.352 RESID 59 (Y): N 115.510 115.510 116.536 -1.026 RESID 59 (Y): HA 4.670 4.670 4.587 0.083 RESID 59 (Y): C 174.700 174.700 174.940 -0.240 RESID 59 (Y): CA 58.250 58.250 57.632 0.618 RESID 59 (Y): CB 40.070 40.070 38.544 1.526 RESID 59 (Y): H 7.250 7.250 7.522 -0.272 RESID 60 (N): N 115.900 115.900 116.510 -0.610 RESID 60 (N): HA 4.355 4.355 4.395 -0.040 RESID 60 (N): C 174.340 174.340 174.704 -0.364 RESID 60 (N): CA 54.120 54.120 54.070 0.050 RESID 60 (N): CB 37.410 37.410 37.080 0.330 RESID 60 (N): H 8.150 8.150 7.514 0.636 RESID 61 (I): N 118.600 118.600 118.941 -0.341 RESID 61 (I): HA 3.393 3.393 4.017 -0.624 RESID 61 (I): C 174.610 174.610 174.946 -0.336 RESID 61 (I): CA 62.420 62.420 61.907 0.513 RESID 61 (I): CB 36.740 36.740 38.237 -1.497 RESID 61 (I): H 7.250 7.250 8.329 -1.079 RESID 62 (Q): N 124.740 124.740 123.921 0.819 RESID 62 (Q): HA 4.506 4.506 4.660 -0.154 RESID 62 (Q): C 175.970 175.970 175.466 0.504 RESID 62 (Q): CA 53.660 53.660 53.782 -0.122 RESID 62 (Q): CB 31.650 31.650 32.546 -0.896 RESID 62 (Q): H 7.610 7.610 8.018 -0.408 RESID 63 (K): N 120.300 120.300 121.352 -1.052 RESID 63 (K): HA 4.001 4.001 4.182 -0.181 RESID 63 (K): C 175.810 175.810 176.830 -1.020 RESID 63 (K): CA 57.790 57.790 57.224 0.566 RESID 63 (K): CB 32.650 32.650 32.286 0.364 RESID 63 (K): H 8.490 8.490 8.564 -0.074 RESID 64 (E): N 113.950 113.950 118.354 -4.404 RESID 64 (E): HA 3.465 3.465 3.627 -0.162 RESID 64 (E): C 175.250 175.250 175.651 -0.401 RESID 64 (E): CA 57.890 57.890 58.052 -0.162 RESID 64 (E): CB 25.900 25.900 28.799 -2.899 RESID 64 (E): H 9.280 9.280 8.612 0.668 RESID 65 (S): N 114.730 114.730 115.275 -0.545 RESID 65 (S): HA 4.640 4.640 4.738 -0.098 RESID 65 (S): C 172.160 172.160 173.881 -1.721 RESID 65 (S): CA 60.890 60.890 58.581 2.309 RESID 65 (S): CB 64.910 64.910 64.456 0.454 RESID 65 (S): H 7.670 7.670 7.699 -0.029 RESID 66 (T): N 117.110 117.110 120.017 -2.907 RESID 66 (T): HA 5.270 5.270 5.283 -0.013 RESID 66 (T): C 173.950 173.950 174.194 -0.244 RESID 66 (T): CA 62.340 62.340 61.656 0.684 RESID 66 (T): CB 70.080 70.080 70.169 -0.090 RESID 66 (T): H 8.730 8.730 8.509 0.221 RESID 67 (L): N 127.110 127.110 127.275 -0.165 RESID 67 (L): HA 5.060 5.060 4.871 0.189 RESID 67 (L): C 175.770 175.770 174.978 0.792 RESID 67 (L): CA 53.900 53.900 53.899 0.001 RESID 67 (L): CB 44.260 44.260 45.554 -1.294 RESID 67 (L): H 9.410 9.410 9.179 0.231 RESID 68 (H): N 118.380 118.380 120.926 -2.546 RESID 68 (H): HA 5.240 5.240 5.165 0.075 RESID 68 (H): C 173.150 173.150 173.284 -0.134 RESID 68 (H): CA 55.000 55.000 53.694 1.306 RESID 68 (H): CB 30.530 30.530 32.595 -2.065 RESID 68 (H): H 9.230 9.230 9.084 0.146 RESID 69 (L): N 124.460 124.460 130.083 -5.623 RESID 69 (L): HA 5.190 5.190 5.172 0.018 RESID 69 (L): C 175.270 175.270 174.415 0.855 RESID 69 (L): CA 53.890 53.890 53.444 0.446 RESID 69 (L): CB 44.380 44.380 44.627 -0.247 RESID 69 (L): H 8.340 8.340 8.545 -0.205 RESID 70 (V): N 126.940 126.940 125.981 0.959 RESID 70 (V): HA 4.350 4.350 4.262 0.088 RESID 70 (V): C 174.000 174.000 174.417 -0.417 RESID 70 (V): CA 60.800 60.800 60.848 -0.048 RESID 70 (V): CB 34.910 34.910 35.434 -0.524 RESID 70 (V): H 9.200 9.200 9.017 0.183 RESID 71 (L): N 123.130 123.130 123.695 -0.565 RESID 71 (L): HA 5.060 5.060 4.757 0.303 RESID 71 (L): C 177.830 177.830 176.964 0.866 RESID 71 (L): CA 53.940 53.940 53.724 0.216 RESID 71 (L): CB 42.850 42.850 42.505 0.345 RESID 71 (L): H 8.120 8.120 8.243 -0.123 RESID 72 (R): N 123.490 123.490 122.966 0.524 RESID 72 (R): HA 4.301 4.301 4.304 -0.003 RESID 72 (R): C 175.350 175.350 174.751 0.599 RESID 72 (R): CA 55.610 55.610 56.550 -0.940 RESID 72 (R): CB 31.350 31.350 30.657 0.693 RESID 72 (R): H 8.580 8.580 8.497 0.083 N HA C CA CB H RESID 3 (I): -3.457 -0.141 -0.869 0.094 0.223 0.222 RESID 4 (F): -3.377 0.255 0.526 -0.313 0.290 0.237 RESID 5 (V): -2.577 -0.088 0.444 0.176 -0.143 0.022 RESID 6 (K): -1.635 0.070 0.323 -0.260 -0.348 -0.527 RESID 7 (T): -2.117 -0.094 0.255 0.125 -0.383 -0.062 RESID 8 (L): 1.144 -0.127 0.501 0.748 0.321 0.328 RESID 9 (T): -4.250 0.105 -0.216 -0.627 -0.258 -0.053 RESID 10 (G): -2.323 ----- 0.346 0.358 ----- 0.055 RESID 11 (K): 1.279 -0.135 0.310 0.597 -0.494 -0.542 RESID 12 (T): 1.536 -0.253 0.056 0.974 -0.139 0.326 RESID 13 (I): -1.225 0.053 -0.092 -0.388 0.496 0.380 RESID 14 (T): 1.471 -0.006 -0.102 0.915 -0.199 0.233 RESID 15 (L): -1.942 0.041 -0.974 -0.723 0.500 -0.168 RESID 16 (E): -0.110 -0.350 -0.295 -0.426 -1.022 -0.514 RESID 17 (V): -1.426 -0.300 -0.563 -0.634 0.680 0.209 RESID 18 (E): -2.330 0.282 1.246 -0.056 -0.923 -0.590 RESID 19 (P): ----- -0.173 -2.230 0.167 -0.067 ----- RESID 20 (S): -6.894 0.042 0.705 -2.077 0.568 -0.973 RESID 21 (D): 1.061 -0.124 0.796 0.842 -1.033 0.316 RESID 22 (T): -3.578 0.064 0.755 -1.401 0.647 -0.354 RESID 23 (I): -1.656 -0.194 1.407 -0.494 -2.176 -0.408 RESID 24 (E): -0.374 0.034 0.052 0.145 -1.023 1.045 RESID 25 (N): 3.349 0.036 0.350 0.113 -0.304 0.126 RESID 26 (V): 0.540 -0.172 0.425 1.081 -0.942 0.050 RESID 27 (K): -1.335 0.426 1.579 -0.532 1.438 0.107 RESID 28 (A): 2.341 -0.031 1.035 0.601 -0.796 -0.257 RESID 29 (K): 0.651 0.079 1.418 0.741 0.945 0.268 RESID 30 (I): -0.582 -0.104 0.986 0.605 -0.971 -0.088 RESID 31 (Q): 2.602 -0.208 0.921 0.887 -0.911 0.414 RESID 32 (D): 1.333 -0.064 -1.016 0.597 -0.373 0.121 RESID 33 (K): -3.604 0.116 0.071 -0.087 0.852 -0.177 RESID 34 (E): -1.528 0.165 0.979 -0.234 0.854 0.774 RESID 35 (G): 1.189 ----- -0.541 0.461 ----- 0.706 RESID 36 (I): -2.913 0.066 -0.843 -0.381 1.823 -1.416 RESID 37 (P): ----- -0.031 1.095 0.340 0.908 ----- RESID 38 (P): ----- -0.053 -0.209 0.356 0.942 ----- RESID 39 (D): -2.411 0.057 -0.868 -1.336 -0.913 -0.110 RESID 40 (Q): -1.744 0.280 -1.395 -1.779 0.535 0.016 RESID 41 (Q): -2.610 0.213 1.175 -0.926 3.052 -0.165 RESID 42 (R): -3.101 -0.102 0.054 0.377 -0.975 -0.203 RESID 43 (L): -3.556 ----- -0.173 -0.623 1.680 0.004 RESID 44 (I): -1.419 -0.055 1.822 -0.938 -0.520 0.267 RESID 45 (F): -0.980 0.032 0.102 0.902 0.647 0.128 RESID 46 (A): 2.157 0.032 -0.276 -0.649 -0.010 -0.029 RESID 47 (G): -1.835 ----- -0.645 0.140 ----- -0.254 RESID 48 (K): -0.567 0.112 -0.881 -0.757 0.449 -0.099 RESID 49 (Q): -3.614 -0.008 0.037 -0.325 -0.241 -0.002 RESID 50 (L): -3.743 -0.002 0.392 -0.226 -0.316 -0.008 RESID 51 (E): -0.653 -0.129 -0.678 0.785 -1.239 -0.120 RESID 52 (D): -3.540 -0.194 0.115 0.367 -0.226 -0.694 RESID 53 (G): 1.050 ----- 0.853 0.494 ----- 0.942 RESID 54 (R): -2.396 -0.081 -0.163 -0.114 -0.304 -0.080 RESID 55 (T): -3.720 0.049 0.540 -0.017 0.626 -0.479 RESID 56 (L): -2.892 0.061 1.696 0.298 -1.053 -0.618 RESID 57 (S): -1.134 0.159 1.736 -0.453 0.179 -0.048 RESID 58 (D): 1.438 -0.080 0.238 0.701 -0.422 0.352 RESID 59 (Y): -1.026 0.083 -0.240 0.618 1.526 -0.272 RESID 60 (N): -0.610 -0.040 -0.364 0.050 0.330 0.636 RESID 61 (I): -0.341 -0.624 -0.336 0.513 -1.497 -1.079 RESID 62 (Q): 0.819 -0.154 0.504 -0.122 -0.896 -0.408 RESID 63 (K): -1.052 -0.181 -1.020 0.566 0.364 -0.074 RESID 64 (E): -4.404 -0.162 -0.401 -0.162 -2.899 0.668 RESID 65 (S): -0.545 -0.098 -1.721 2.309 0.454 -0.029 RESID 66 (T): -2.907 -0.013 -0.244 0.684 -0.090 0.221 RESID 67 (L): -0.165 0.189 0.792 0.001 -1.294 0.231 RESID 68 (H): -2.546 0.075 -0.134 1.306 -2.065 0.146 RESID 69 (L): -5.623 0.018 0.855 0.446 -0.247 -0.205 RESID 70 (V): 0.959 0.088 -0.417 -0.048 -0.524 0.183 RESID 71 (L): -0.565 0.303 0.866 0.216 0.345 -0.123 RESID 72 (R): 0.524 -0.003 0.599 -0.940 0.693 0.083 DATA CS_STAT_INFO N RMS: 2.406 ppm Count: 68 Average Difference: 1.205 +/- 2.098 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 74 Average Difference: -0.019 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 71 Average Difference: -0.165 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 0.724 ppm Count: 71 Average Difference: -0.054 +/- 0.727 ppm DATA CS_STAT_INFO CB RMS: 0.979 ppm Count: 67 Average Difference: 0.082 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 68 Average Difference: 0.013 +/- 0.438 ppm ############################################################################ For conformer 180: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.881 2.339 RESID 2 (Q): HA 5.249 5.249 5.502 -0.253 RESID 2 (Q): C 175.920 175.920 175.278 0.642 RESID 2 (Q): CA 55.080 55.080 54.428 0.652 RESID 2 (Q): CB 30.760 30.760 31.212 -0.452 RESID 2 (Q): H 8.900 8.900 8.477 0.423 RESID 3 (I): N 115.340 115.340 114.812 0.528 RESID 3 (I): HA 4.213 4.213 4.388 -0.175 RESID 3 (I): C 172.450 172.450 173.329 -0.879 RESID 3 (I): CA 59.570 59.570 58.932 0.638 RESID 3 (I): CB 42.210 42.210 42.215 -0.005 RESID 3 (I): H 8.320 8.320 8.909 -0.589 RESID 4 (F): N 118.110 118.110 118.961 -0.851 RESID 4 (F): HA 5.630 5.630 5.377 0.253 RESID 4 (F): C 175.320 175.320 174.840 0.480 RESID 4 (F): CA 55.210 55.210 55.104 0.106 RESID 4 (F): CB 41.480 41.480 41.487 -0.007 RESID 4 (F): H 8.610 8.610 8.268 0.342 RESID 5 (V): N 121.000 121.000 123.238 -2.238 RESID 5 (V): HA 4.725 4.725 5.076 -0.351 RESID 5 (V): C 174.870 174.870 175.618 -0.748 RESID 5 (V): CA 60.620 60.620 60.898 -0.278 RESID 5 (V): CB 34.230 34.230 34.719 -0.489 RESID 5 (V): H 9.300 9.300 9.103 0.197 RESID 6 (K): N 127.520 127.520 127.766 -0.246 RESID 6 (K): HA 5.367 5.367 4.790 0.577 RESID 6 (K): C 177.140 177.140 176.500 0.640 RESID 6 (K): CA 54.520 54.520 53.844 0.676 RESID 6 (K): CB 35.050 35.050 33.481 1.569 RESID 6 (K): H 8.820 8.820 9.117 -0.297 RESID 7 (T): N 115.400 115.400 115.271 0.129 RESID 7 (T): HA 4.970 4.970 4.706 0.264 RESID 7 (T): C 176.910 176.910 176.780 0.130 RESID 7 (T): CA 60.470 60.470 59.842 0.628 RESID 7 (T): CB 70.630 70.630 70.337 0.293 RESID 7 (T): H 8.730 8.730 8.274 0.456 RESID 8 (L): N 121.330 121.330 120.352 0.978 RESID 8 (L): HA 4.310 4.310 4.099 0.211 RESID 8 (L): C 178.800 178.800 177.987 0.813 RESID 8 (L): CA 57.580 57.580 57.588 -0.008 RESID 8 (L): CB 41.970 41.970 41.428 0.542 RESID 8 (L): H 9.100 9.100 8.871 0.229 RESID 9 (T): N 105.590 105.590 108.526 -2.936 RESID 9 (T): HA 4.428 4.428 4.323 0.105 RESID 9 (T): C 175.520 175.520 175.764 -0.244 RESID 9 (T): CA 61.400 61.400 61.755 -0.354 RESID 9 (T): CB 69.140 69.140 69.541 -0.401 RESID 9 (T): H 7.630 7.630 7.622 0.008 RESID 10 (G): N 108.890 108.890 111.223 -2.333 RESID 10 (G): C 174.070 174.070 173.672 0.398 RESID 10 (G): CA 45.460 45.460 45.016 0.444 RESID 10 (G): H 7.810 7.810 7.780 0.030 RESID 11 (K): N 121.600 121.600 122.290 -0.690 RESID 11 (K): HA 4.361 4.361 4.478 -0.117 RESID 11 (K): C 175.940 175.940 175.820 0.120 RESID 11 (K): CA 56.280 56.280 55.087 1.193 RESID 11 (K): CB 33.200 33.200 33.168 0.032 RESID 11 (K): H 7.280 7.280 7.785 -0.505 RESID 12 (T): N 120.440 120.440 123.755 -3.315 RESID 12 (T): HA 5.046 5.046 4.489 0.557 RESID 12 (T): C 174.320 174.320 174.565 -0.245 RESID 12 (T): CA 62.390 62.390 63.641 -1.251 RESID 12 (T): CB 69.910 69.910 68.901 1.009 RESID 12 (T): H 8.650 8.650 8.468 0.182 RESID 13 (I): N 127.110 127.110 128.192 -1.082 RESID 13 (I): HA 4.544 4.544 4.442 0.102 RESID 13 (I): C 175.220 175.220 176.251 -1.031 RESID 13 (I): CA 59.980 59.980 58.361 1.619 RESID 13 (I): CB 40.950 40.950 38.456 2.494 RESID 13 (I): H 9.450 9.450 9.065 0.385 RESID 14 (T): N 121.520 121.520 118.659 2.861 RESID 14 (T): HA 4.964 4.964 4.819 0.145 RESID 14 (T): C 173.790 173.790 174.107 -0.317 RESID 14 (T): CA 61.940 61.940 61.747 0.193 RESID 14 (T): CB 69.650 69.650 69.738 -0.088 RESID 14 (T): H 8.710 8.710 8.493 0.217 RESID 15 (L): N 124.800 124.800 127.898 -3.098 RESID 15 (L): HA 4.780 4.780 4.684 0.096 RESID 15 (L): C 174.670 174.670 175.221 -0.551 RESID 15 (L): CA 52.830 52.830 54.170 -1.340 RESID 15 (L): CB 47.070 47.070 45.736 1.334 RESID 15 (L): H 8.710 8.710 9.343 -0.633 RESID 16 (E): N 122.160 122.160 124.589 -2.429 RESID 16 (E): HA 4.917 4.917 5.064 -0.147 RESID 16 (E): C 175.860 175.860 176.003 -0.143 RESID 16 (E): CA 54.820 54.820 55.753 -0.933 RESID 16 (E): CB 29.450 29.450 30.771 -1.321 RESID 16 (E): H 8.140 8.140 8.801 -0.661 RESID 17 (V): N 117.210 117.210 122.106 -4.896 RESID 17 (V): HA 4.714 4.714 5.020 -0.306 RESID 17 (V): C 174.160 174.160 174.698 -0.538 RESID 17 (V): CA 58.430 58.430 59.075 -0.645 RESID 17 (V): CB 36.400 36.400 35.714 0.686 RESID 17 (V): H 8.900 8.900 8.685 0.215 RESID 18 (E): N 118.990 118.990 119.937 -0.947 RESID 18 (E): HA 5.079 5.079 4.836 0.243 RESID 18 (E): C 176.160 176.160 175.750 0.410 RESID 18 (E): CA 52.720 52.720 53.466 -0.746 RESID 18 (E): CB 30.310 30.310 30.443 -0.133 RESID 18 (E): H 8.640 8.640 8.857 -0.217 RESID 19 (P): HA 4.141 4.141 4.370 -0.229 RESID 19 (P): C 175.310 175.310 177.176 -1.866 RESID 19 (P): CA 65.470 65.470 65.091 0.379 RESID 19 (P): CB 31.950 31.950 32.018 -0.068 RESID 20 (S): N 103.400 103.400 110.323 -6.923 RESID 20 (S): HA 4.370 4.370 4.451 -0.081 RESID 20 (S): C 174.660 174.660 173.639 1.021 RESID 20 (S): CA 57.400 57.400 57.831 -0.431 RESID 20 (S): CB 63.370 63.370 63.642 -0.272 RESID 20 (S): H 7.040 7.040 7.907 -0.867 RESID 21 (D): N 123.480 123.480 123.383 0.097 RESID 21 (D): HA 4.695 4.695 4.719 -0.024 RESID 21 (D): C 176.360 176.360 175.996 0.364 RESID 21 (D): CA 55.700 55.700 54.978 0.722 RESID 21 (D): CB 40.800 40.800 41.318 -0.518 RESID 21 (D): H 8.030 8.030 7.500 0.530 RESID 22 (T): N 108.800 108.800 114.138 -5.338 RESID 22 (T): HA 4.920 4.920 4.674 0.246 RESID 22 (T): C 176.750 176.750 176.239 0.511 RESID 22 (T): CA 59.690 59.690 61.861 -2.171 RESID 22 (T): CB 71.200 71.200 70.459 0.741 RESID 22 (T): H 7.900 7.900 8.275 -0.375 RESID 23 (I): N 121.190 121.190 122.690 -1.500 RESID 23 (I): HA 3.657 3.657 3.716 -0.059 RESID 23 (I): C 179.040 179.040 177.817 1.223 RESID 23 (I): CA 62.260 62.260 62.141 0.119 RESID 23 (I): CB 34.350 34.350 35.950 -1.600 RESID 23 (I): H 8.560 8.560 8.809 -0.249 RESID 24 (E): N 120.830 120.830 120.645 0.185 RESID 24 (E): HA 3.917 3.917 3.857 0.060 RESID 24 (E): C 178.640 178.640 178.883 -0.243 RESID 24 (E): CA 60.220 60.220 60.023 0.197 RESID 24 (E): CB 28.280 28.280 29.446 -1.166 RESID 24 (E): H 9.760 9.760 8.541 1.219 RESID 25 (N): N 120.570 120.570 117.405 3.165 RESID 25 (N): HA 4.525 4.525 4.557 -0.032 RESID 25 (N): C 178.380 178.380 177.924 0.456 RESID 25 (N): CA 56.060 56.060 55.985 0.075 RESID 25 (N): CB 38.450 38.450 38.762 -0.312 RESID 25 (N): H 7.920 7.920 7.697 0.223 RESID 26 (V): N 121.710 121.710 121.097 0.613 RESID 26 (V): HA 3.397 3.397 3.686 -0.289 RESID 26 (V): C 177.950 177.950 177.826 0.124 RESID 26 (V): CA 67.660 67.660 66.404 1.256 RESID 26 (V): CB 30.840 30.840 31.244 -0.404 RESID 26 (V): H 8.070 8.070 8.063 0.006 RESID 27 (K): N 118.860 118.860 120.385 -1.525 RESID 27 (K): HA 4.580 4.580 4.160 0.420 RESID 27 (K): C 180.550 180.550 179.312 1.238 RESID 27 (K): CA 59.250 59.250 59.724 -0.474 RESID 27 (K): CB 33.730 33.730 32.153 1.577 RESID 27 (K): H 8.560 8.560 8.435 0.125 RESID 28 (A): N 123.440 123.440 121.876 1.564 RESID 28 (A): HA 4.160 4.160 4.065 0.095 RESID 28 (A): C 180.300 180.300 179.426 0.874 RESID 28 (A): CA 55.370 55.370 55.108 0.262 RESID 28 (A): CB 17.710 17.710 18.358 -0.648 RESID 28 (A): H 8.060 8.060 8.305 -0.245 RESID 29 (K): N 119.940 119.940 118.717 1.223 RESID 29 (K): HA 4.207 4.207 4.071 0.136 RESID 29 (K): C 180.320 180.320 179.298 1.022 RESID 29 (K): CA 59.650 59.650 59.382 0.268 RESID 29 (K): CB 33.290 33.290 32.373 0.917 RESID 29 (K): H 7.850 7.850 7.681 0.169 RESID 30 (I): N 121.080 121.080 120.316 0.764 RESID 30 (I): HA 3.507 3.507 3.742 -0.235 RESID 30 (I): C 178.310 178.310 177.466 0.844 RESID 30 (I): CA 66.150 66.150 64.343 1.807 RESID 30 (I): CB 36.800 36.800 37.094 -0.294 RESID 30 (I): H 8.280 8.280 8.085 0.195 RESID 31 (Q): N 123.490 123.490 121.355 2.135 RESID 31 (Q): HA 3.829 3.829 3.939 -0.110 RESID 31 (Q): C 178.890 178.890 178.224 0.666 RESID 31 (Q): CA 60.000 60.000 59.322 0.678 RESID 31 (Q): CB 27.720 27.720 28.511 -0.791 RESID 31 (Q): H 8.580 8.580 8.342 0.238 RESID 32 (D): N 119.360 119.360 119.388 -0.028 RESID 32 (D): HA 4.354 4.354 4.369 -0.015 RESID 32 (D): C 177.250 177.250 178.261 -1.011 RESID 32 (D): CA 57.190 57.190 56.964 0.226 RESID 32 (D): CB 40.580 40.580 40.753 -0.173 RESID 32 (D): H 8.010 8.010 8.407 -0.397 RESID 33 (K): N 115.130 115.130 118.392 -3.262 RESID 33 (K): HA 4.337 4.337 4.241 0.096 RESID 33 (K): C 177.870 177.870 177.986 -0.116 RESID 33 (K): CA 58.050 58.050 57.885 0.165 RESID 33 (K): CB 34.170 34.170 33.012 1.158 RESID 33 (K): H 7.430 7.430 7.468 -0.038 RESID 34 (E): N 113.870 113.870 114.178 -0.308 RESID 34 (E): HA 4.625 4.625 4.546 0.079 RESID 34 (E): C 177.840 177.840 177.136 0.704 RESID 34 (E): CA 55.170 55.170 55.842 -0.672 RESID 34 (E): CB 32.660 32.660 30.839 1.821 RESID 34 (E): H 8.740 8.740 7.924 0.816 RESID 35 (G): N 108.650 108.650 110.336 -1.686 RESID 35 (G): C 173.960 173.960 174.212 -0.252 RESID 35 (G): CA 46.080 46.080 46.344 -0.264 RESID 35 (G): H 8.530 8.530 8.264 0.266 RESID 36 (I): N 119.880 119.880 121.256 -1.376 RESID 36 (I): HA 4.445 4.445 4.317 0.128 RESID 36 (I): C 173.590 173.590 174.307 -0.717 RESID 36 (I): CA 57.750 57.750 57.585 0.165 RESID 36 (I): CB 40.580 40.580 38.981 1.599 RESID 36 (I): H 6.150 6.150 7.431 -1.281 RESID 37 (P): HA 4.634 4.634 4.617 0.017 RESID 37 (P): C 176.940 176.940 176.133 0.807 RESID 37 (P): CA 61.660 61.660 61.536 0.124 RESID 37 (P): CB 31.850 31.850 31.066 0.784 RESID 38 (P): HA 4.117 4.117 4.136 -0.019 RESID 38 (P): C 178.320 178.320 178.267 0.053 RESID 38 (P): CA 66.260 66.260 65.822 0.438 RESID 38 (P): CB 32.890 32.890 31.934 0.956 RESID 39 (D): N 113.380 113.380 114.621 -1.241 RESID 39 (D): HA 4.430 4.430 4.376 0.054 RESID 39 (D): C 177.090 177.090 178.024 -0.934 RESID 39 (D): CA 55.640 55.640 56.571 -0.931 RESID 39 (D): CB 39.540 39.540 40.369 -0.829 RESID 39 (D): H 8.550 8.550 8.400 0.150 RESID 40 (Q): N 116.780 116.780 117.813 -1.033 RESID 40 (Q): HA 4.464 4.464 4.141 0.323 RESID 40 (Q): C 175.380 175.380 176.999 -1.619 RESID 40 (Q): CA 55.640 55.640 57.529 -1.889 RESID 40 (Q): CB 30.140 30.140 29.259 0.881 RESID 40 (Q): H 7.820 7.820 8.268 -0.448 RESID 41 (Q): N 117.720 117.720 118.505 -0.785 RESID 41 (Q): HA 4.244 4.244 4.414 -0.170 RESID 41 (Q): C 176.300 176.300 175.865 0.435 RESID 41 (Q): CA 56.470 56.470 56.476 -0.006 RESID 41 (Q): CB 31.650 31.650 29.230 2.420 RESID 41 (Q): H 7.480 7.480 7.338 0.142 RESID 42 (R): N 122.680 122.680 124.050 -1.370 RESID 42 (R): HA 4.500 4.500 4.600 -0.100 RESID 42 (R): C 174.050 174.050 174.364 -0.314 RESID 42 (R): CA 55.050 55.050 54.927 0.123 RESID 42 (R): CB 31.750 31.750 33.296 -1.546 RESID 42 (R): H 8.530 8.530 8.926 -0.396 RESID 43 (L): N 124.040 124.040 124.223 -0.183 RESID 43 (L): C 175.290 175.290 175.866 -0.576 RESID 43 (L): CA 52.980 52.980 53.633 -0.653 RESID 43 (L): CB 45.790 45.790 44.534 1.256 RESID 43 (L): H 8.820 8.820 8.767 0.053 RESID 44 (I): N 121.920 121.920 119.701 2.219 RESID 44 (I): HA 4.992 4.992 4.816 0.176 RESID 44 (I): C 176.060 176.060 173.927 2.133 RESID 44 (I): CA 58.980 58.980 60.063 -1.083 RESID 44 (I): CB 41.420 41.420 41.334 0.086 RESID 44 (I): H 9.030 9.030 8.651 0.379 RESID 45 (F): N 125.390 125.390 125.984 -0.594 RESID 45 (F): HA 5.045 5.045 4.968 0.077 RESID 45 (F): C 174.470 174.470 174.256 0.214 RESID 45 (F): CA 57.020 57.020 56.944 0.076 RESID 45 (F): CB 43.760 43.760 43.103 0.657 RESID 45 (F): H 8.830 8.830 8.792 0.038 RESID 46 (A): N 132.200 132.200 130.068 2.132 RESID 46 (A): HA 3.690 3.690 3.555 0.135 RESID 46 (A): C 177.290 177.290 177.744 -0.454 RESID 46 (A): CA 52.540 52.540 52.994 -0.454 RESID 46 (A): CB 16.570 16.570 16.797 -0.227 RESID 46 (A): H 8.810 8.810 8.647 0.163 RESID 47 (G): N 102.340 102.340 103.168 -0.828 RESID 47 (G): C 173.810 173.810 174.354 -0.544 RESID 47 (G): CA 45.350 45.350 45.057 0.293 RESID 47 (G): H 8.130 8.130 8.524 -0.394 RESID 48 (K): N 121.570 121.570 121.050 0.520 RESID 48 (K): HA 4.622 4.622 4.527 0.095 RESID 48 (K): C 174.700 174.700 175.457 -0.757 RESID 48 (K): CA 54.550 54.550 55.018 -0.468 RESID 48 (K): CB 34.530 34.530 34.044 0.486 RESID 48 (K): H 7.980 7.980 7.916 0.064 RESID 49 (Q): N 122.410 122.410 122.744 -0.334 RESID 49 (Q): HA 4.560 4.560 4.499 0.061 RESID 49 (Q): C 175.670 175.670 175.830 -0.160 RESID 49 (Q): CA 55.740 55.740 55.397 0.343 RESID 49 (Q): CB 29.000 29.000 29.679 -0.679 RESID 49 (Q): H 8.600 8.600 8.562 0.038 RESID 50 (L): N 125.520 125.520 127.265 -1.745 RESID 50 (L): HA 4.090 4.090 3.942 0.148 RESID 50 (L): C 176.660 176.660 175.818 0.842 RESID 50 (L): CA 54.240 54.240 54.279 -0.039 RESID 50 (L): CB 41.570 41.570 41.776 -0.206 RESID 50 (L): H 8.530 8.530 8.471 0.059 RESID 51 (E): N 122.940 122.940 122.930 0.010 RESID 51 (E): HA 4.488 4.488 4.568 -0.080 RESID 51 (E): C 175.870 175.870 176.939 -1.069 RESID 51 (E): CA 55.960 55.960 54.703 1.256 RESID 51 (E): CB 31.570 31.570 33.096 -1.526 RESID 51 (E): H 8.400 8.400 8.099 0.301 RESID 52 (D): N 120.030 120.030 127.441 -7.411 RESID 52 (D): HA 4.359 4.359 4.375 -0.016 RESID 52 (D): C 177.330 177.330 177.482 -0.152 RESID 52 (D): CA 56.960 56.960 58.241 -1.281 RESID 52 (D): CB 40.850 40.850 40.779 0.071 RESID 52 (D): H 8.160 8.160 8.818 -0.658 RESID 53 (G): N 106.660 106.660 105.513 1.147 RESID 53 (G): C 174.870 174.870 174.250 0.620 RESID 53 (G): CA 45.170 45.170 44.951 0.219 RESID 53 (G): H 9.390 9.390 8.522 0.868 RESID 54 (R): N 119.050 119.050 120.055 -1.005 RESID 54 (R): HA 4.695 4.695 4.687 0.008 RESID 54 (R): C 175.350 175.350 174.883 0.467 RESID 54 (R): CA 54.390 54.390 54.384 0.006 RESID 54 (R): CB 32.650 32.650 32.610 0.040 RESID 54 (R): H 7.460 7.460 7.586 -0.126 RESID 55 (T): N 108.400 108.400 112.013 -3.613 RESID 55 (T): HA 5.240 5.240 4.828 0.412 RESID 55 (T): C 176.560 176.560 175.823 0.737 RESID 55 (T): CA 59.690 59.690 60.622 -0.932 RESID 55 (T): CB 72.260 72.260 70.493 1.767 RESID 55 (T): H 8.730 8.730 8.089 0.641 RESID 56 (L): N 117.920 117.920 121.346 -3.426 RESID 56 (L): HA 4.060 4.060 4.058 0.002 RESID 56 (L): C 180.810 180.810 178.715 2.095 RESID 56 (L): CA 58.710 58.710 58.337 0.372 RESID 56 (L): CB 40.370 40.370 41.519 -1.149 RESID 56 (L): H 8.140 8.140 8.999 -0.859 RESID 57 (S): N 113.330 113.330 114.159 -0.829 RESID 57 (S): HA 4.370 4.370 4.202 0.168 RESID 57 (S): C 178.310 178.310 177.051 1.259 RESID 57 (S): CA 61.080 61.080 61.547 -0.467 RESID 57 (S): CB 62.530 62.530 62.502 0.028 RESID 57 (S): H 8.470 8.470 8.599 -0.129 RESID 58 (D): N 124.190 124.190 124.218 -0.028 RESID 58 (D): HA 4.296 4.296 4.331 -0.035 RESID 58 (D): C 177.400 177.400 177.013 0.387 RESID 58 (D): CA 57.180 57.180 56.455 0.725 RESID 58 (D): CB 40.100 40.100 40.584 -0.484 RESID 58 (D): H 7.930 7.930 7.612 0.318 RESID 59 (Y): N 115.510 115.510 115.403 0.107 RESID 59 (Y): HA 4.670 4.670 4.490 0.180 RESID 59 (Y): C 174.700 174.700 174.958 -0.258 RESID 59 (Y): CA 58.250 58.250 58.514 -0.264 RESID 59 (Y): CB 40.070 40.070 38.112 1.958 RESID 59 (Y): H 7.250 7.250 7.433 -0.183 RESID 60 (N): N 115.900 115.900 114.904 0.996 RESID 60 (N): HA 4.355 4.355 4.381 -0.026 RESID 60 (N): C 174.340 174.340 174.416 -0.076 RESID 60 (N): CA 54.120 54.120 53.917 0.203 RESID 60 (N): CB 37.410 37.410 36.632 0.778 RESID 60 (N): H 8.150 8.150 7.625 0.525 RESID 61 (I): N 118.600 118.600 118.508 0.092 RESID 61 (I): HA 3.393 3.393 3.885 -0.492 RESID 61 (I): C 174.610 174.610 175.604 -0.994 RESID 61 (I): CA 62.420 62.420 60.818 1.602 RESID 61 (I): CB 36.740 36.740 37.583 -0.843 RESID 61 (I): H 7.250 7.250 7.998 -0.748 RESID 62 (Q): N 124.740 124.740 124.838 -0.098 RESID 62 (Q): HA 4.506 4.506 4.718 -0.212 RESID 62 (Q): C 175.970 175.970 175.771 0.199 RESID 62 (Q): CA 53.660 53.660 53.726 -0.066 RESID 62 (Q): CB 31.650 31.650 32.203 -0.553 RESID 62 (Q): H 7.610 7.610 7.929 -0.319 RESID 63 (K): N 120.300 120.300 123.664 -3.364 RESID 63 (K): HA 4.001 4.001 3.871 0.130 RESID 63 (K): C 175.810 175.810 176.916 -1.106 RESID 63 (K): CA 57.790 57.790 57.728 0.062 RESID 63 (K): CB 32.650 32.650 31.268 1.382 RESID 63 (K): H 8.490 8.490 8.726 -0.236 RESID 64 (E): N 113.950 113.950 118.411 -4.461 RESID 64 (E): HA 3.465 3.465 3.365 0.100 RESID 64 (E): C 175.250 175.250 175.719 -0.469 RESID 64 (E): CA 57.890 57.890 58.104 -0.214 RESID 64 (E): CB 25.900 25.900 28.199 -2.299 RESID 64 (E): H 9.280 9.280 8.798 0.482 RESID 65 (S): N 114.730 114.730 114.862 -0.132 RESID 65 (S): HA 4.640 4.640 4.258 0.382 RESID 65 (S): C 172.160 172.160 173.710 -1.550 RESID 65 (S): CA 60.890 60.890 60.840 0.050 RESID 65 (S): CB 64.910 64.910 63.736 1.175 RESID 65 (S): H 7.670 7.670 7.476 0.194 RESID 66 (T): N 117.110 117.110 119.373 -2.263 RESID 66 (T): HA 5.270 5.270 5.005 0.265 RESID 66 (T): C 173.950 173.950 174.026 -0.076 RESID 66 (T): CA 62.340 62.340 62.017 0.323 RESID 66 (T): CB 70.080 70.080 69.795 0.285 RESID 66 (T): H 8.730 8.730 8.224 0.506 RESID 67 (L): N 127.110 127.110 127.363 -0.253 RESID 67 (L): HA 5.060 5.060 4.886 0.174 RESID 67 (L): C 175.770 175.770 175.696 0.074 RESID 67 (L): CA 53.900 53.900 53.961 -0.061 RESID 67 (L): CB 44.260 44.260 44.357 -0.097 RESID 67 (L): H 9.410 9.410 9.255 0.154 RESID 68 (H): N 118.380 118.380 117.700 0.680 RESID 68 (H): HA 5.240 5.240 5.371 -0.131 RESID 68 (H): C 173.150 173.150 173.964 -0.814 RESID 68 (H): CA 55.000 55.000 53.411 1.589 RESID 68 (H): CB 30.530 30.530 31.303 -0.773 RESID 68 (H): H 9.230 9.230 8.627 0.603 RESID 69 (L): N 124.460 124.460 126.305 -1.845 RESID 69 (L): HA 5.190 5.190 5.344 -0.154 RESID 69 (L): C 175.270 175.270 174.778 0.492 RESID 69 (L): CA 53.890 53.890 54.115 -0.225 RESID 69 (L): CB 44.380 44.380 43.962 0.418 RESID 69 (L): H 8.340 8.340 8.502 -0.162 RESID 70 (V): N 126.940 126.940 123.749 3.191 RESID 70 (V): HA 4.350 4.350 4.518 -0.168 RESID 70 (V): C 174.000 174.000 173.861 0.139 RESID 70 (V): CA 60.800 60.800 59.638 1.162 RESID 70 (V): CB 34.910 34.910 35.860 -0.950 RESID 70 (V): H 9.200 9.200 9.138 0.062 RESID 71 (L): N 123.130 123.130 125.337 -2.207 RESID 71 (L): HA 5.060 5.060 5.087 -0.027 RESID 71 (L): C 177.830 177.830 176.977 0.853 RESID 71 (L): CA 53.940 53.940 53.229 0.711 RESID 71 (L): CB 42.850 42.850 43.246 -0.396 RESID 71 (L): H 8.120 8.120 8.354 -0.234 RESID 72 (R): N 123.490 123.490 124.669 -1.179 RESID 72 (R): HA 4.301 4.301 4.277 0.024 RESID 72 (R): C 175.350 175.350 175.259 0.091 RESID 72 (R): CA 55.610 55.610 56.134 -0.524 RESID 72 (R): CB 31.350 31.350 31.406 -0.056 RESID 72 (R): H 8.580 8.580 8.558 0.022 N HA C CA CB H RESID 3 (I): 0.528 -0.175 -0.879 0.638 -0.005 -0.589 RESID 4 (F): -0.851 0.253 0.480 0.106 -0.007 0.342 RESID 5 (V): -2.238 -0.351 -0.748 -0.278 -0.489 0.197 RESID 6 (K): -0.246 0.577 0.640 0.676 1.569 -0.297 RESID 7 (T): 0.129 0.264 0.130 0.628 0.293 0.456 RESID 8 (L): 0.978 0.211 0.813 -0.008 0.542 0.229 RESID 9 (T): -2.936 0.105 -0.244 -0.354 -0.401 0.008 RESID 10 (G): -2.333 ----- 0.398 0.444 ----- 0.030 RESID 11 (K): -0.690 -0.117 0.120 1.193 0.032 -0.505 RESID 12 (T): -3.315 0.557 -0.245 -1.251 1.009 0.182 RESID 13 (I): -1.082 0.102 -1.031 1.619 2.494 0.385 RESID 14 (T): 2.861 0.145 -0.317 0.193 -0.088 0.217 RESID 15 (L): -3.098 0.096 -0.551 -1.340 1.334 -0.633 RESID 16 (E): -2.429 -0.147 -0.143 -0.933 -1.321 -0.661 RESID 17 (V): -4.896 -0.306 -0.538 -0.645 0.686 0.215 RESID 18 (E): -0.947 0.243 0.410 -0.746 -0.133 -0.217 RESID 19 (P): ----- -0.229 -1.866 0.379 -0.068 ----- RESID 20 (S): -6.923 -0.081 1.021 -0.431 -0.272 -0.867 RESID 21 (D): 0.097 -0.024 0.364 0.722 -0.518 0.530 RESID 22 (T): -5.338 0.246 0.511 -2.171 0.741 -0.375 RESID 23 (I): -1.500 -0.059 1.223 0.119 -1.600 -0.249 RESID 24 (E): 0.185 0.060 -0.243 0.197 -1.166 1.219 RESID 25 (N): 3.165 -0.032 0.456 0.075 -0.312 0.223 RESID 26 (V): 0.613 -0.289 0.124 1.256 -0.404 0.006 RESID 27 (K): -1.525 0.420 1.238 -0.474 1.577 0.125 RESID 28 (A): 1.564 0.095 0.874 0.262 -0.648 -0.245 RESID 29 (K): 1.223 0.136 1.022 0.268 0.917 0.169 RESID 30 (I): 0.764 -0.235 0.844 1.807 -0.294 0.195 RESID 31 (Q): 2.135 -0.110 0.666 0.678 -0.791 0.238 RESID 32 (D): -0.028 -0.015 -1.011 0.226 -0.173 -0.397 RESID 33 (K): -3.262 0.096 -0.116 0.165 1.158 -0.038 RESID 34 (E): -0.308 0.079 0.704 -0.672 1.821 0.816 RESID 35 (G): -1.686 ----- -0.252 -0.264 ----- 0.266 RESID 36 (I): -1.376 0.128 -0.717 0.165 1.599 -1.281 RESID 37 (P): ----- 0.017 0.807 0.124 0.784 ----- RESID 38 (P): ----- -0.019 0.053 0.438 0.956 ----- RESID 39 (D): -1.241 0.054 -0.934 -0.931 -0.829 0.150 RESID 40 (Q): -1.033 0.323 -1.619 -1.889 0.881 -0.448 RESID 41 (Q): -0.785 -0.170 0.435 -0.006 2.420 0.142 RESID 42 (R): -1.370 -0.100 -0.314 0.123 -1.546 -0.396 RESID 43 (L): -0.183 ----- -0.576 -0.653 1.256 0.053 RESID 44 (I): 2.219 0.176 2.133 -1.083 0.086 0.379 RESID 45 (F): -0.594 0.077 0.214 0.076 0.657 0.038 RESID 46 (A): 2.132 0.135 -0.454 -0.454 -0.227 0.163 RESID 47 (G): -0.828 ----- -0.544 0.293 ----- -0.394 RESID 48 (K): 0.520 0.095 -0.757 -0.468 0.486 0.064 RESID 49 (Q): -0.334 0.061 -0.160 0.343 -0.679 0.038 RESID 50 (L): -1.745 0.148 0.842 -0.039 -0.206 0.059 RESID 51 (E): 0.010 -0.080 -1.069 1.256 -1.526 0.301 RESID 52 (D): -7.411 -0.016 -0.152 -1.281 0.071 -0.658 RESID 53 (G): 1.147 ----- 0.620 0.219 ----- 0.868 RESID 54 (R): -1.005 0.008 0.467 0.006 0.040 -0.126 RESID 55 (T): -3.613 0.412 0.737 -0.932 1.767 0.641 RESID 56 (L): -3.426 0.002 2.095 0.372 -1.149 -0.859 RESID 57 (S): -0.829 0.168 1.259 -0.467 0.028 -0.129 RESID 58 (D): -0.028 -0.035 0.387 0.725 -0.484 0.318 RESID 59 (Y): 0.107 0.180 -0.258 -0.264 1.958 -0.183 RESID 60 (N): 0.996 -0.026 -0.076 0.203 0.778 0.525 RESID 61 (I): 0.092 -0.492 -0.994 1.602 -0.843 -0.748 RESID 62 (Q): -0.098 -0.212 0.199 -0.066 -0.553 -0.319 RESID 63 (K): -3.364 0.130 -1.106 0.062 1.382 -0.236 RESID 64 (E): -4.461 0.100 -0.469 -0.214 -2.299 0.482 RESID 65 (S): -0.132 0.382 -1.550 0.050 1.175 0.194 RESID 66 (T): -2.263 0.265 -0.076 0.323 0.285 0.506 RESID 67 (L): -0.253 0.174 0.074 -0.061 -0.097 0.154 RESID 68 (H): 0.680 -0.131 -0.814 1.589 -0.773 0.603 RESID 69 (L): -1.845 -0.154 0.492 -0.225 0.418 -0.162 RESID 70 (V): 3.191 -0.168 0.139 1.162 -0.950 0.062 RESID 71 (L): -2.207 -0.027 0.853 0.711 -0.396 -0.234 RESID 72 (R): -1.179 0.024 0.091 -0.524 -0.056 0.022 DATA CS_STAT_INFO N RMS: 2.311 ppm Count: 68 Average Difference: 0.876 +/- 2.155 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 74 Average Difference: -0.073 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.795 ppm Count: 71 Average Difference: -0.053 +/- 0.798 ppm DATA CS_STAT_INFO CA RMS: 0.776 ppm Count: 71 Average Difference: -0.043 +/- 0.780 ppm DATA CS_STAT_INFO CB RMS: 1.011 ppm Count: 67 Average Difference: -0.141 +/- 1.009 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 68 Average Difference: -0.014 +/- 0.445 ppm ############################################################################ For conformer 181: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.334 2.886 RESID 2 (Q): HA 5.249 5.249 5.262 -0.013 RESID 2 (Q): C 175.920 175.920 174.922 0.998 RESID 2 (Q): CA 55.080 55.080 54.550 0.530 RESID 2 (Q): CB 30.760 30.760 30.924 -0.164 RESID 2 (Q): H 8.900 8.900 8.291 0.609 RESID 3 (I): N 115.340 115.340 120.025 -4.685 RESID 3 (I): HA 4.213 4.213 4.617 -0.404 RESID 3 (I): C 172.450 172.450 173.460 -1.010 RESID 3 (I): CA 59.570 59.570 58.037 1.533 RESID 3 (I): CB 42.210 42.210 41.282 0.927 RESID 3 (I): H 8.320 8.320 8.638 -0.318 RESID 4 (F): N 118.110 118.110 119.752 -1.642 RESID 4 (F): HA 5.630 5.630 5.252 0.378 RESID 4 (F): C 175.320 175.320 174.937 0.383 RESID 4 (F): CA 55.210 55.210 55.956 -0.746 RESID 4 (F): CB 41.480 41.480 42.038 -0.558 RESID 4 (F): H 8.610 8.610 8.808 -0.198 RESID 5 (V): N 121.000 121.000 122.607 -1.607 RESID 5 (V): HA 4.725 4.725 5.023 -0.298 RESID 5 (V): C 174.870 174.870 175.099 -0.229 RESID 5 (V): CA 60.620 60.620 61.148 -0.528 RESID 5 (V): CB 34.230 34.230 34.447 -0.217 RESID 5 (V): H 9.300 9.300 9.393 -0.093 RESID 6 (K): N 127.520 127.520 126.502 1.018 RESID 6 (K): HA 5.367 5.367 5.542 -0.175 RESID 6 (K): C 177.140 177.140 176.534 0.606 RESID 6 (K): CA 54.520 54.520 54.436 0.084 RESID 6 (K): CB 35.050 35.050 36.301 -1.251 RESID 6 (K): H 8.820 8.820 9.321 -0.501 RESID 7 (T): N 115.400 115.400 117.251 -1.851 RESID 7 (T): HA 4.970 4.970 4.722 0.248 RESID 7 (T): C 176.910 176.910 176.692 0.218 RESID 7 (T): CA 60.470 60.470 61.834 -1.364 RESID 7 (T): CB 70.630 70.630 70.128 0.502 RESID 7 (T): H 8.730 8.730 8.967 -0.237 RESID 8 (L): N 121.330 121.330 122.242 -0.912 RESID 8 (L): HA 4.310 4.310 4.162 0.148 RESID 8 (L): C 178.800 178.800 177.823 0.977 RESID 8 (L): CA 57.580 57.580 58.153 -0.573 RESID 8 (L): CB 41.970 41.970 41.533 0.437 RESID 8 (L): H 9.100 9.100 8.483 0.617 RESID 9 (T): N 105.590 105.590 107.519 -1.929 RESID 9 (T): HA 4.428 4.428 4.328 0.100 RESID 9 (T): C 175.520 175.520 175.413 0.107 RESID 9 (T): CA 61.400 61.400 61.555 -0.155 RESID 9 (T): CB 69.140 69.140 68.279 0.861 RESID 9 (T): H 7.630 7.630 7.532 0.098 RESID 10 (G): N 108.890 108.890 112.152 -3.262 RESID 10 (G): C 174.070 174.070 172.966 1.104 RESID 10 (G): CA 45.460 45.460 45.493 -0.033 RESID 10 (G): H 7.810 7.810 8.091 -0.281 RESID 11 (K): N 121.600 121.600 118.354 3.246 RESID 11 (K): HA 4.361 4.361 4.642 -0.281 RESID 11 (K): C 175.940 175.940 174.563 1.377 RESID 11 (K): CA 56.280 56.280 55.046 1.234 RESID 11 (K): CB 33.200 33.200 35.148 -1.948 RESID 11 (K): H 7.280 7.280 7.504 -0.224 RESID 12 (T): N 120.440 120.440 117.182 3.258 RESID 12 (T): HA 5.046 5.046 5.206 -0.160 RESID 12 (T): C 174.320 174.320 174.819 -0.499 RESID 12 (T): CA 62.390 62.390 61.835 0.555 RESID 12 (T): CB 69.910 69.910 69.488 0.422 RESID 12 (T): H 8.650 8.650 8.311 0.339 RESID 13 (I): N 127.110 127.110 123.647 3.463 RESID 13 (I): HA 4.544 4.544 4.659 -0.115 RESID 13 (I): C 175.220 175.220 174.888 0.332 RESID 13 (I): CA 59.980 59.980 59.693 0.287 RESID 13 (I): CB 40.950 40.950 40.453 0.497 RESID 13 (I): H 9.450 9.450 9.221 0.229 RESID 14 (T): N 121.520 121.520 121.498 0.022 RESID 14 (T): HA 4.964 4.964 4.891 0.073 RESID 14 (T): C 173.790 173.790 173.930 -0.140 RESID 14 (T): CA 61.940 61.940 62.138 -0.198 RESID 14 (T): CB 69.650 69.650 69.757 -0.107 RESID 14 (T): H 8.710 8.710 8.462 0.248 RESID 15 (L): N 124.800 124.800 125.842 -1.042 RESID 15 (L): HA 4.780 4.780 4.887 -0.107 RESID 15 (L): C 174.670 174.670 175.310 -0.640 RESID 15 (L): CA 52.830 52.830 53.072 -0.242 RESID 15 (L): CB 47.070 47.070 46.123 0.947 RESID 15 (L): H 8.710 8.710 8.595 0.115 RESID 16 (E): N 122.160 122.160 120.299 1.861 RESID 16 (E): HA 4.917 4.917 5.415 -0.498 RESID 16 (E): C 175.860 175.860 176.273 -0.413 RESID 16 (E): CA 54.820 54.820 55.077 -0.257 RESID 16 (E): CB 29.450 29.450 31.079 -1.629 RESID 16 (E): H 8.140 8.140 8.449 -0.309 RESID 17 (V): N 117.210 117.210 117.487 -0.277 RESID 17 (V): HA 4.714 4.714 4.832 -0.118 RESID 17 (V): C 174.160 174.160 174.467 -0.307 RESID 17 (V): CA 58.430 58.430 59.487 -1.057 RESID 17 (V): CB 36.400 36.400 35.270 1.130 RESID 17 (V): H 8.900 8.900 8.694 0.206 RESID 18 (E): N 118.990 118.990 120.428 -1.438 RESID 18 (E): HA 5.079 5.079 4.883 0.196 RESID 18 (E): C 176.160 176.160 175.212 0.948 RESID 18 (E): CA 52.720 52.720 52.510 0.211 RESID 18 (E): CB 30.310 30.310 30.469 -0.159 RESID 18 (E): H 8.640 8.640 8.886 -0.246 RESID 19 (P): HA 4.141 4.141 4.177 -0.036 RESID 19 (P): C 175.310 175.310 177.697 -2.387 RESID 19 (P): CA 65.470 65.470 65.556 -0.087 RESID 19 (P): CB 31.950 31.950 31.801 0.149 RESID 20 (S): N 103.400 103.400 109.985 -6.585 RESID 20 (S): HA 4.370 4.370 4.305 0.065 RESID 20 (S): C 174.660 174.660 173.731 0.929 RESID 20 (S): CA 57.400 57.400 58.810 -1.410 RESID 20 (S): CB 63.370 63.370 62.890 0.480 RESID 20 (S): H 7.040 7.040 8.284 -1.244 RESID 21 (D): N 123.480 123.480 122.923 0.557 RESID 21 (D): HA 4.695 4.695 4.734 -0.039 RESID 21 (D): C 176.360 176.360 176.160 0.200 RESID 21 (D): CA 55.700 55.700 54.682 1.018 RESID 21 (D): CB 40.800 40.800 41.300 -0.499 RESID 21 (D): H 8.030 8.030 7.742 0.288 RESID 22 (T): N 108.800 108.800 114.661 -5.861 RESID 22 (T): HA 4.920 4.920 4.953 -0.033 RESID 22 (T): C 176.750 176.750 176.441 0.309 RESID 22 (T): CA 59.690 59.690 60.877 -1.187 RESID 22 (T): CB 71.200 71.200 70.673 0.527 RESID 22 (T): H 7.900 7.900 8.568 -0.668 RESID 23 (I): N 121.190 121.190 121.609 -0.419 RESID 23 (I): HA 3.657 3.657 3.755 -0.098 RESID 23 (I): C 179.040 179.040 177.932 1.108 RESID 23 (I): CA 62.260 62.260 63.104 -0.844 RESID 23 (I): CB 34.350 34.350 36.431 -2.081 RESID 23 (I): H 8.560 8.560 8.587 -0.027 RESID 24 (E): N 120.830 120.830 120.452 0.378 RESID 24 (E): HA 3.917 3.917 3.988 -0.071 RESID 24 (E): C 178.640 178.640 178.425 0.215 RESID 24 (E): CA 60.220 60.220 59.738 0.482 RESID 24 (E): CB 28.280 28.280 29.486 -1.206 RESID 24 (E): H 9.760 9.760 8.254 1.506 RESID 25 (N): N 120.570 120.570 118.104 2.466 RESID 25 (N): HA 4.525 4.525 4.487 0.038 RESID 25 (N): C 178.380 178.380 177.964 0.416 RESID 25 (N): CA 56.060 56.060 56.119 -0.059 RESID 25 (N): CB 38.450 38.450 38.367 0.083 RESID 25 (N): H 7.920 7.920 7.696 0.224 RESID 26 (V): N 121.710 121.710 120.825 0.885 RESID 26 (V): HA 3.397 3.397 3.657 -0.260 RESID 26 (V): C 177.950 177.950 177.366 0.584 RESID 26 (V): CA 67.660 67.660 66.707 0.954 RESID 26 (V): CB 30.840 30.840 31.269 -0.429 RESID 26 (V): H 8.070 8.070 7.659 0.411 RESID 27 (K): N 118.860 118.860 120.596 -1.736 RESID 27 (K): HA 4.580 4.580 4.306 0.274 RESID 27 (K): C 180.550 180.550 178.904 1.646 RESID 27 (K): CA 59.250 59.250 59.553 -0.303 RESID 27 (K): CB 33.730 33.730 32.305 1.425 RESID 27 (K): H 8.560 8.560 7.794 0.766 RESID 28 (A): N 123.440 123.440 122.267 1.173 RESID 28 (A): HA 4.160 4.160 4.211 -0.051 RESID 28 (A): C 180.300 180.300 179.198 1.102 RESID 28 (A): CA 55.370 55.370 54.785 0.585 RESID 28 (A): CB 17.710 17.710 18.363 -0.653 RESID 28 (A): H 8.060 8.060 8.407 -0.347 RESID 29 (K): N 119.940 119.940 119.644 0.296 RESID 29 (K): HA 4.207 4.207 4.042 0.165 RESID 29 (K): C 180.320 180.320 179.006 1.314 RESID 29 (K): CA 59.650 59.650 59.432 0.218 RESID 29 (K): CB 33.290 33.290 32.353 0.937 RESID 29 (K): H 7.850 7.850 7.453 0.397 RESID 30 (I): N 121.080 121.080 120.487 0.593 RESID 30 (I): HA 3.507 3.507 3.632 -0.125 RESID 30 (I): C 178.310 178.310 177.474 0.836 RESID 30 (I): CA 66.150 66.150 65.148 1.002 RESID 30 (I): CB 36.800 36.800 37.673 -0.873 RESID 30 (I): H 8.280 8.280 8.127 0.153 RESID 31 (Q): N 123.490 123.490 121.357 2.133 RESID 31 (Q): HA 3.829 3.829 4.154 -0.325 RESID 31 (Q): C 178.890 178.890 178.163 0.727 RESID 31 (Q): CA 60.000 60.000 59.223 0.777 RESID 31 (Q): CB 27.720 27.720 28.658 -0.938 RESID 31 (Q): H 8.580 8.580 8.451 0.129 RESID 32 (D): N 119.360 119.360 119.924 -0.564 RESID 32 (D): HA 4.354 4.354 4.366 -0.012 RESID 32 (D): C 177.250 177.250 178.264 -1.014 RESID 32 (D): CA 57.190 57.190 56.914 0.276 RESID 32 (D): CB 40.580 40.580 40.833 -0.253 RESID 32 (D): H 8.010 8.010 8.189 -0.179 RESID 33 (K): N 115.130 115.130 118.000 -2.870 RESID 33 (K): HA 4.337 4.337 4.285 0.052 RESID 33 (K): C 177.870 177.870 178.391 -0.521 RESID 33 (K): CA 58.050 58.050 57.950 0.100 RESID 33 (K): CB 34.170 34.170 33.442 0.728 RESID 33 (K): H 7.430 7.430 7.671 -0.241 RESID 34 (E): N 113.870 113.870 115.858 -1.988 RESID 34 (E): HA 4.625 4.625 4.463 0.162 RESID 34 (E): C 177.840 177.840 177.261 0.579 RESID 34 (E): CA 55.170 55.170 56.055 -0.885 RESID 34 (E): CB 32.660 32.660 31.120 1.540 RESID 34 (E): H 8.740 8.740 8.237 0.503 RESID 35 (G): N 108.650 108.650 108.779 -0.129 RESID 35 (G): C 173.960 173.960 174.283 -0.323 RESID 35 (G): CA 46.080 46.080 46.035 0.045 RESID 35 (G): H 8.530 8.530 8.418 0.112 RESID 36 (I): N 119.880 119.880 122.329 -2.449 RESID 36 (I): HA 4.445 4.445 4.452 -0.006 RESID 36 (I): C 173.590 173.590 175.019 -1.429 RESID 36 (I): CA 57.750 57.750 56.425 1.325 RESID 36 (I): CB 40.580 40.580 37.737 2.843 RESID 36 (I): H 6.150 6.150 7.643 -1.493 RESID 37 (P): HA 4.634 4.634 4.678 -0.044 RESID 37 (P): C 176.940 176.940 176.311 0.629 RESID 37 (P): CA 61.660 61.660 61.648 0.012 RESID 37 (P): CB 31.850 31.850 31.339 0.511 RESID 38 (P): HA 4.117 4.117 4.126 -0.009 RESID 38 (P): C 178.320 178.320 178.745 -0.425 RESID 38 (P): CA 66.260 66.260 65.861 0.399 RESID 38 (P): CB 32.890 32.890 31.841 1.049 RESID 39 (D): N 113.380 113.380 116.763 -3.383 RESID 39 (D): HA 4.430 4.430 4.297 0.133 RESID 39 (D): C 177.090 177.090 177.850 -0.760 RESID 39 (D): CA 55.640 55.640 56.944 -1.304 RESID 39 (D): CB 39.540 39.540 40.449 -0.909 RESID 39 (D): H 8.550 8.550 8.606 -0.056 RESID 40 (Q): N 116.780 116.780 116.797 -0.017 RESID 40 (Q): HA 4.464 4.464 4.294 0.170 RESID 40 (Q): C 175.380 175.380 176.520 -1.140 RESID 40 (Q): CA 55.640 55.640 56.068 -0.428 RESID 40 (Q): CB 30.140 30.140 29.273 0.866 RESID 40 (Q): H 7.820 7.820 8.104 -0.284 RESID 41 (Q): N 117.720 117.720 119.541 -1.821 RESID 41 (Q): HA 4.244 4.244 4.430 -0.186 RESID 41 (Q): C 176.300 176.300 175.350 0.950 RESID 41 (Q): CA 56.470 56.470 56.432 0.038 RESID 41 (Q): CB 31.650 31.650 29.886 1.764 RESID 41 (Q): H 7.480 7.480 7.825 -0.345 RESID 42 (R): N 122.680 122.680 122.490 0.190 RESID 42 (R): HA 4.500 4.500 4.650 -0.150 RESID 42 (R): C 174.050 174.050 174.383 -0.333 RESID 42 (R): CA 55.050 55.050 55.068 -0.018 RESID 42 (R): CB 31.750 31.750 33.096 -1.346 RESID 42 (R): H 8.530 8.530 8.939 -0.409 RESID 43 (L): N 124.040 124.040 125.898 -1.858 RESID 43 (L): C 175.290 175.290 175.648 -0.358 RESID 43 (L): CA 52.980 52.980 54.020 -1.040 RESID 43 (L): CB 45.790 45.790 43.889 1.901 RESID 43 (L): H 8.820 8.820 8.875 -0.055 RESID 44 (I): N 121.920 121.920 122.015 -0.095 RESID 44 (I): HA 4.992 4.992 4.896 0.096 RESID 44 (I): C 176.060 176.060 174.244 1.816 RESID 44 (I): CA 58.980 58.980 60.271 -1.291 RESID 44 (I): CB 41.420 41.420 41.712 -0.292 RESID 44 (I): H 9.030 9.030 8.651 0.379 RESID 45 (F): N 125.390 125.390 126.858 -1.468 RESID 45 (F): HA 5.045 5.045 5.023 0.022 RESID 45 (F): C 174.470 174.470 174.747 -0.277 RESID 45 (F): CA 57.020 57.020 55.916 1.104 RESID 45 (F): CB 43.760 43.760 42.996 0.764 RESID 45 (F): H 8.830 8.830 9.136 -0.306 RESID 46 (A): N 132.200 132.200 129.252 2.948 RESID 46 (A): HA 3.690 3.690 3.658 0.032 RESID 46 (A): C 177.290 177.290 177.472 -0.182 RESID 46 (A): CA 52.540 52.540 52.509 0.031 RESID 46 (A): CB 16.570 16.570 16.369 0.201 RESID 46 (A): H 8.810 8.810 8.913 -0.103 RESID 47 (G): N 102.340 102.340 104.535 -2.195 RESID 47 (G): C 173.810 173.810 174.191 -0.381 RESID 47 (G): CA 45.350 45.350 44.869 0.481 RESID 47 (G): H 8.130 8.130 8.481 -0.351 RESID 48 (K): N 121.570 121.570 121.394 0.176 RESID 48 (K): HA 4.622 4.622 4.608 0.014 RESID 48 (K): C 174.700 174.700 174.952 -0.252 RESID 48 (K): CA 54.550 54.550 55.003 -0.453 RESID 48 (K): CB 34.530 34.530 35.153 -0.623 RESID 48 (K): H 7.980 7.980 7.869 0.111 RESID 49 (Q): N 122.410 122.410 124.320 -1.910 RESID 49 (Q): HA 4.560 4.560 4.483 0.077 RESID 49 (Q): C 175.670 175.670 175.598 0.072 RESID 49 (Q): CA 55.740 55.740 56.092 -0.352 RESID 49 (Q): CB 29.000 29.000 29.200 -0.200 RESID 49 (Q): H 8.600 8.600 8.590 0.010 RESID 50 (L): N 125.520 125.520 128.398 -2.878 RESID 50 (L): HA 4.090 4.090 4.550 -0.460 RESID 50 (L): C 176.660 176.660 176.144 0.516 RESID 50 (L): CA 54.240 54.240 54.125 0.115 RESID 50 (L): CB 41.570 41.570 42.725 -1.155 RESID 50 (L): H 8.530 8.530 8.785 -0.255 RESID 51 (E): N 122.940 122.940 122.117 0.823 RESID 51 (E): HA 4.488 4.488 4.614 -0.126 RESID 51 (E): C 175.870 175.870 176.540 -0.670 RESID 51 (E): CA 55.960 55.960 54.745 1.215 RESID 51 (E): CB 31.570 31.570 31.804 -0.234 RESID 51 (E): H 8.400 8.400 8.970 -0.570 RESID 52 (D): N 120.030 120.030 122.879 -2.849 RESID 52 (D): HA 4.359 4.359 4.461 -0.102 RESID 52 (D): C 177.330 177.330 178.107 -0.777 RESID 52 (D): CA 56.960 56.960 57.946 -0.986 RESID 52 (D): CB 40.850 40.850 40.678 0.172 RESID 52 (D): H 8.160 8.160 8.841 -0.681 RESID 53 (G): N 106.660 106.660 104.012 2.648 RESID 53 (G): C 174.870 174.870 174.271 0.599 RESID 53 (G): CA 45.170 45.170 44.577 0.593 RESID 53 (G): H 9.390 9.390 8.162 1.228 RESID 54 (R): N 119.050 119.050 120.926 -1.876 RESID 54 (R): HA 4.695 4.695 4.450 0.245 RESID 54 (R): C 175.350 175.350 175.288 0.062 RESID 54 (R): CA 54.390 54.390 55.197 -0.807 RESID 54 (R): CB 32.650 32.650 31.932 0.718 RESID 54 (R): H 7.460 7.460 7.562 -0.102 RESID 55 (T): N 108.400 108.400 114.398 -5.998 RESID 55 (T): HA 5.240 5.240 4.652 0.589 RESID 55 (T): C 176.560 176.560 175.673 0.887 RESID 55 (T): CA 59.690 59.690 61.292 -1.602 RESID 55 (T): CB 72.260 72.260 69.871 2.389 RESID 55 (T): H 8.730 8.730 8.083 0.647 RESID 56 (L): N 117.920 117.920 122.228 -4.308 RESID 56 (L): HA 4.060 4.060 4.124 -0.064 RESID 56 (L): C 180.810 180.810 178.866 1.944 RESID 56 (L): CA 58.710 58.710 58.521 0.189 RESID 56 (L): CB 40.370 40.370 41.306 -0.936 RESID 56 (L): H 8.140 8.140 8.819 -0.679 RESID 57 (S): N 113.330 113.330 114.093 -0.763 RESID 57 (S): HA 4.370 4.370 4.114 0.256 RESID 57 (S): C 178.310 178.310 176.736 1.574 RESID 57 (S): CA 61.080 61.080 61.681 -0.601 RESID 57 (S): CB 62.530 62.530 62.476 0.054 RESID 57 (S): H 8.470 8.470 8.567 -0.097 RESID 58 (D): N 124.190 124.190 121.076 3.114 RESID 58 (D): HA 4.296 4.296 4.324 -0.028 RESID 58 (D): C 177.400 177.400 176.494 0.906 RESID 58 (D): CA 57.180 57.180 56.247 0.933 RESID 58 (D): CB 40.100 40.100 40.521 -0.421 RESID 58 (D): H 7.930 7.930 7.766 0.164 RESID 59 (Y): N 115.510 115.510 115.252 0.258 RESID 59 (Y): HA 4.670 4.670 4.552 0.118 RESID 59 (Y): C 174.700 174.700 175.269 -0.569 RESID 59 (Y): CA 58.250 58.250 57.584 0.666 RESID 59 (Y): CB 40.070 40.070 38.539 1.530 RESID 59 (Y): H 7.250 7.250 7.363 -0.113 RESID 60 (N): N 115.900 115.900 118.324 -2.424 RESID 60 (N): HA 4.355 4.355 4.375 -0.020 RESID 60 (N): C 174.340 174.340 175.169 -0.829 RESID 60 (N): CA 54.120 54.120 54.096 0.024 RESID 60 (N): CB 37.410 37.410 37.303 0.107 RESID 60 (N): H 8.150 8.150 7.963 0.187 RESID 61 (I): N 118.600 118.600 119.214 -0.614 RESID 61 (I): HA 3.393 3.393 3.776 -0.383 RESID 61 (I): C 174.610 174.610 175.927 -1.317 RESID 61 (I): CA 62.420 62.420 61.871 0.549 RESID 61 (I): CB 36.740 36.740 37.541 -0.800 RESID 61 (I): H 7.250 7.250 7.569 -0.319 RESID 62 (Q): N 124.740 124.740 123.968 0.772 RESID 62 (Q): HA 4.506 4.506 4.694 -0.188 RESID 62 (Q): C 175.970 175.970 175.626 0.344 RESID 62 (Q): CA 53.660 53.660 53.962 -0.302 RESID 62 (Q): CB 31.650 31.650 31.999 -0.349 RESID 62 (Q): H 7.610 7.610 8.001 -0.391 RESID 63 (K): N 120.300 120.300 119.618 0.682 RESID 63 (K): HA 4.001 4.001 4.295 -0.294 RESID 63 (K): C 175.810 175.810 177.544 -1.734 RESID 63 (K): CA 57.790 57.790 56.923 0.867 RESID 63 (K): CB 32.650 32.650 32.574 0.076 RESID 63 (K): H 8.490 8.490 8.560 -0.070 RESID 64 (E): N 113.950 113.950 117.054 -3.104 RESID 64 (E): HA 3.465 3.465 3.633 -0.168 RESID 64 (E): C 175.250 175.250 176.052 -0.802 RESID 64 (E): CA 57.890 57.890 57.894 -0.004 RESID 64 (E): CB 25.900 25.900 29.208 -3.308 RESID 64 (E): H 9.280 9.280 8.759 0.521 RESID 65 (S): N 114.730 114.730 116.289 -1.559 RESID 65 (S): HA 4.640 4.640 4.421 0.219 RESID 65 (S): C 172.160 172.160 174.343 -2.183 RESID 65 (S): CA 60.890 60.890 60.498 0.392 RESID 65 (S): CB 64.910 64.910 63.815 1.095 RESID 65 (S): H 7.670 7.670 7.287 0.383 RESID 66 (T): N 117.110 117.110 119.568 -2.458 RESID 66 (T): HA 5.270 5.270 5.286 -0.016 RESID 66 (T): C 173.950 173.950 174.319 -0.369 RESID 66 (T): CA 62.340 62.340 61.907 0.433 RESID 66 (T): CB 70.080 70.080 70.282 -0.202 RESID 66 (T): H 8.730 8.730 8.491 0.239 RESID 67 (L): N 127.110 127.110 127.332 -0.222 RESID 67 (L): HA 5.060 5.060 4.903 0.157 RESID 67 (L): C 175.770 175.770 175.306 0.464 RESID 67 (L): CA 53.900 53.900 53.581 0.319 RESID 67 (L): CB 44.260 44.260 44.210 0.050 RESID 67 (L): H 9.410 9.410 9.305 0.105 RESID 68 (H): N 118.380 118.380 122.037 -3.657 RESID 68 (H): HA 5.240 5.240 5.463 -0.223 RESID 68 (H): C 173.150 173.150 173.627 -0.477 RESID 68 (H): CA 55.000 55.000 53.888 1.112 RESID 68 (H): CB 30.530 30.530 32.039 -1.509 RESID 68 (H): H 9.230 9.230 9.186 0.044 RESID 69 (L): N 124.460 124.460 130.941 -6.481 RESID 69 (L): HA 5.190 5.190 5.217 -0.027 RESID 69 (L): C 175.270 175.270 174.180 1.090 RESID 69 (L): CA 53.890 53.890 53.333 0.557 RESID 69 (L): CB 44.380 44.380 44.254 0.126 RESID 69 (L): H 8.340 8.340 9.152 -0.812 RESID 70 (V): N 126.940 126.940 127.449 -0.509 RESID 70 (V): HA 4.350 4.350 4.282 0.068 RESID 70 (V): C 174.000 174.000 174.637 -0.637 RESID 70 (V): CA 60.800 60.800 60.679 0.121 RESID 70 (V): CB 34.910 34.910 33.770 1.140 RESID 70 (V): H 9.200 9.200 8.658 0.542 RESID 71 (L): N 123.130 123.130 124.836 -1.706 RESID 71 (L): HA 5.060 5.060 4.945 0.115 RESID 71 (L): C 177.830 177.830 177.967 -0.137 RESID 71 (L): CA 53.940 53.940 53.817 0.123 RESID 71 (L): CB 42.850 42.850 43.069 -0.219 RESID 71 (L): H 8.120 8.120 8.534 -0.414 RESID 72 (R): N 123.490 123.490 123.984 -0.494 RESID 72 (R): HA 4.301 4.301 4.253 0.048 RESID 72 (R): C 175.350 175.350 175.894 -0.544 RESID 72 (R): CA 55.610 55.610 55.562 0.048 RESID 72 (R): CB 31.350 31.350 28.005 3.345 RESID 72 (R): H 8.580 8.580 8.286 0.294 N HA C CA CB H RESID 3 (I): -4.685 -0.404 -1.010 1.533 0.927 -0.318 RESID 4 (F): -1.642 0.378 0.383 -0.746 -0.558 -0.198 RESID 5 (V): -1.607 -0.298 -0.229 -0.528 -0.217 -0.093 RESID 6 (K): 1.018 -0.175 0.606 0.084 -1.251 -0.501 RESID 7 (T): -1.851 0.248 0.218 -1.364 0.502 -0.237 RESID 8 (L): -0.912 0.148 0.977 -0.573 0.437 0.617 RESID 9 (T): -1.929 0.100 0.107 -0.155 0.861 0.098 RESID 10 (G): -3.262 ----- 1.104 -0.033 ----- -0.281 RESID 11 (K): 3.246 -0.281 1.377 1.234 -1.948 -0.224 RESID 12 (T): 3.258 -0.160 -0.499 0.555 0.422 0.339 RESID 13 (I): 3.463 -0.115 0.332 0.287 0.497 0.229 RESID 14 (T): 0.022 0.073 -0.140 -0.198 -0.107 0.248 RESID 15 (L): -1.042 -0.107 -0.640 -0.242 0.947 0.115 RESID 16 (E): 1.861 -0.498 -0.413 -0.257 -1.629 -0.309 RESID 17 (V): -0.277 -0.118 -0.307 -1.057 1.130 0.206 RESID 18 (E): -1.438 0.196 0.948 0.211 -0.159 -0.246 RESID 19 (P): ----- -0.036 -2.387 -0.087 0.149 ----- RESID 20 (S): -6.585 0.065 0.929 -1.410 0.480 -1.244 RESID 21 (D): 0.557 -0.039 0.200 1.018 -0.499 0.288 RESID 22 (T): -5.861 -0.033 0.309 -1.187 0.527 -0.668 RESID 23 (I): -0.419 -0.098 1.108 -0.844 -2.081 -0.027 RESID 24 (E): 0.378 -0.071 0.215 0.482 -1.206 1.506 RESID 25 (N): 2.466 0.038 0.416 -0.059 0.083 0.224 RESID 26 (V): 0.885 -0.260 0.584 0.954 -0.429 0.411 RESID 27 (K): -1.736 0.274 1.646 -0.303 1.425 0.766 RESID 28 (A): 1.173 -0.051 1.102 0.585 -0.653 -0.347 RESID 29 (K): 0.296 0.165 1.314 0.218 0.937 0.397 RESID 30 (I): 0.593 -0.125 0.836 1.002 -0.873 0.153 RESID 31 (Q): 2.133 -0.325 0.727 0.777 -0.938 0.129 RESID 32 (D): -0.564 -0.012 -1.014 0.276 -0.253 -0.179 RESID 33 (K): -2.870 0.052 -0.521 0.100 0.728 -0.241 RESID 34 (E): -1.988 0.162 0.579 -0.885 1.540 0.503 RESID 35 (G): -0.129 ----- -0.323 0.045 ----- 0.112 RESID 36 (I): -2.449 -0.006 -1.429 1.325 2.843 -1.493 RESID 37 (P): ----- -0.044 0.629 0.012 0.511 ----- RESID 38 (P): ----- -0.009 -0.425 0.399 1.049 ----- RESID 39 (D): -3.383 0.133 -0.760 -1.304 -0.909 -0.056 RESID 40 (Q): -0.017 0.170 -1.140 -0.428 0.866 -0.284 RESID 41 (Q): -1.821 -0.186 0.950 0.038 1.764 -0.345 RESID 42 (R): 0.190 -0.150 -0.333 -0.018 -1.346 -0.409 RESID 43 (L): -1.858 ----- -0.358 -1.040 1.901 -0.055 RESID 44 (I): -0.095 0.096 1.816 -1.291 -0.292 0.379 RESID 45 (F): -1.468 0.022 -0.277 1.104 0.764 -0.306 RESID 46 (A): 2.948 0.032 -0.182 0.031 0.201 -0.103 RESID 47 (G): -2.195 ----- -0.381 0.481 ----- -0.351 RESID 48 (K): 0.176 0.014 -0.252 -0.453 -0.623 0.111 RESID 49 (Q): -1.910 0.077 0.072 -0.352 -0.200 0.010 RESID 50 (L): -2.878 -0.460 0.516 0.115 -1.155 -0.255 RESID 51 (E): 0.823 -0.126 -0.670 1.215 -0.234 -0.570 RESID 52 (D): -2.849 -0.102 -0.777 -0.986 0.172 -0.681 RESID 53 (G): 2.648 ----- 0.599 0.593 ----- 1.228 RESID 54 (R): -1.876 0.245 0.062 -0.807 0.718 -0.102 RESID 55 (T): -5.998 0.589 0.887 -1.602 2.389 0.647 RESID 56 (L): -4.308 -0.064 1.944 0.189 -0.936 -0.679 RESID 57 (S): -0.763 0.256 1.574 -0.601 0.054 -0.097 RESID 58 (D): 3.114 -0.028 0.906 0.933 -0.421 0.164 RESID 59 (Y): 0.258 0.118 -0.569 0.666 1.530 -0.113 RESID 60 (N): -2.424 -0.020 -0.829 0.024 0.107 0.187 RESID 61 (I): -0.614 -0.383 -1.317 0.549 -0.800 -0.319 RESID 62 (Q): 0.772 -0.188 0.344 -0.302 -0.349 -0.391 RESID 63 (K): 0.682 -0.294 -1.734 0.867 0.076 -0.070 RESID 64 (E): -3.104 -0.168 -0.802 -0.004 -3.308 0.521 RESID 65 (S): -1.559 0.219 -2.183 0.392 1.095 0.383 RESID 66 (T): -2.458 -0.016 -0.369 0.433 -0.202 0.239 RESID 67 (L): -0.222 0.157 0.464 0.319 0.050 0.105 RESID 68 (H): -3.657 -0.223 -0.477 1.112 -1.509 0.044 RESID 69 (L): -6.481 -0.027 1.090 0.557 0.126 -0.812 RESID 70 (V): -0.509 0.068 -0.637 0.121 1.140 0.542 RESID 71 (L): -1.706 0.115 -0.137 0.123 -0.219 -0.414 RESID 72 (R): -0.494 0.048 -0.544 0.048 3.345 0.294 DATA CS_STAT_INFO N RMS: 2.493 ppm Count: 68 Average Difference: 0.883 +/- 2.348 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 74 Average Difference: -0.013 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.906 ppm Count: 71 Average Difference: -0.068 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 0.726 ppm Count: 71 Average Difference: -0.034 +/- 0.730 ppm DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 67 Average Difference: -0.102 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 68 Average Difference: 0.018 +/- 0.487 ppm ############################################################################ For conformer 182: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.266 0.954 RESID 2 (Q): HA 5.249 5.249 5.162 0.087 RESID 2 (Q): C 175.920 175.920 175.989 -0.069 RESID 2 (Q): CA 55.080 55.080 55.025 0.055 RESID 2 (Q): CB 30.760 30.760 30.005 0.755 RESID 2 (Q): H 8.900 8.900 8.431 0.469 RESID 3 (I): N 115.340 115.340 114.925 0.415 RESID 3 (I): HA 4.213 4.213 4.445 -0.232 RESID 3 (I): C 172.450 172.450 173.784 -1.334 RESID 3 (I): CA 59.570 59.570 58.524 1.046 RESID 3 (I): CB 42.210 42.210 41.879 0.331 RESID 3 (I): H 8.320 8.320 8.146 0.174 RESID 4 (F): N 118.110 118.110 118.365 -0.255 RESID 4 (F): HA 5.630 5.630 5.154 0.476 RESID 4 (F): C 175.320 175.320 174.764 0.556 RESID 4 (F): CA 55.210 55.210 55.758 -0.548 RESID 4 (F): CB 41.480 41.480 41.381 0.099 RESID 4 (F): H 8.610 8.610 8.072 0.538 RESID 5 (V): N 121.000 121.000 122.846 -1.846 RESID 5 (V): HA 4.725 4.725 4.663 0.062 RESID 5 (V): C 174.870 174.870 174.348 0.522 RESID 5 (V): CA 60.620 60.620 61.549 -0.929 RESID 5 (V): CB 34.230 34.230 34.346 -0.116 RESID 5 (V): H 9.300 9.300 9.270 0.030 RESID 6 (K): N 127.520 127.520 129.304 -1.784 RESID 6 (K): HA 5.367 5.367 5.403 -0.036 RESID 6 (K): C 177.140 177.140 176.125 1.015 RESID 6 (K): CA 54.520 54.520 54.298 0.222 RESID 6 (K): CB 35.050 35.050 35.913 -0.862 RESID 6 (K): H 8.820 8.820 9.179 -0.359 RESID 7 (T): N 115.400 115.400 119.124 -3.724 RESID 7 (T): HA 4.970 4.970 4.504 0.466 RESID 7 (T): C 176.910 176.910 176.034 0.876 RESID 7 (T): CA 60.470 60.470 61.583 -1.113 RESID 7 (T): CB 70.630 70.630 70.191 0.439 RESID 7 (T): H 8.730 8.730 9.106 -0.376 RESID 8 (L): N 121.330 121.330 122.949 -1.619 RESID 8 (L): HA 4.310 4.310 4.406 -0.096 RESID 8 (L): C 178.800 178.800 176.960 1.840 RESID 8 (L): CA 57.580 57.580 57.303 0.277 RESID 8 (L): CB 41.970 41.970 42.199 -0.229 RESID 8 (L): H 9.100 9.100 8.481 0.619 RESID 9 (T): N 105.590 105.590 109.073 -3.483 RESID 9 (T): HA 4.428 4.428 4.467 -0.039 RESID 9 (T): C 175.520 175.520 175.222 0.298 RESID 9 (T): CA 61.400 61.400 60.961 0.439 RESID 9 (T): CB 69.140 69.140 69.104 0.036 RESID 9 (T): H 7.630 7.630 7.559 0.071 RESID 10 (G): N 108.890 108.890 110.472 -1.582 RESID 10 (G): C 174.070 174.070 173.862 0.208 RESID 10 (G): CA 45.460 45.460 45.287 0.173 RESID 10 (G): H 7.810 7.810 7.765 0.045 RESID 11 (K): N 121.600 121.600 121.753 -0.153 RESID 11 (K): HA 4.361 4.361 4.627 -0.266 RESID 11 (K): C 175.940 175.940 175.188 0.752 RESID 11 (K): CA 56.280 56.280 55.231 1.049 RESID 11 (K): CB 33.200 33.200 34.095 -0.895 RESID 11 (K): H 7.280 7.280 7.873 -0.593 RESID 12 (T): N 120.440 120.440 121.394 -0.954 RESID 12 (T): HA 5.046 5.046 5.031 0.015 RESID 12 (T): C 174.320 174.320 174.344 -0.024 RESID 12 (T): CA 62.390 62.390 61.677 0.713 RESID 12 (T): CB 69.910 69.910 68.980 0.930 RESID 12 (T): H 8.650 8.650 8.417 0.233 RESID 13 (I): N 127.110 127.110 124.475 2.635 RESID 13 (I): HA 4.544 4.544 4.755 -0.210 RESID 13 (I): C 175.220 175.220 175.181 0.039 RESID 13 (I): CA 59.980 59.980 59.381 0.599 RESID 13 (I): CB 40.950 40.950 41.080 -0.130 RESID 13 (I): H 9.450 9.450 9.130 0.320 RESID 14 (T): N 121.520 121.520 122.499 -0.979 RESID 14 (T): HA 4.964 4.964 5.054 -0.090 RESID 14 (T): C 173.790 173.790 173.363 0.427 RESID 14 (T): CA 61.940 61.940 62.711 -0.771 RESID 14 (T): CB 69.650 69.650 70.109 -0.459 RESID 14 (T): H 8.710 8.710 8.462 0.248 RESID 15 (L): N 124.800 124.800 125.060 -0.260 RESID 15 (L): HA 4.780 4.780 4.717 0.063 RESID 15 (L): C 174.670 174.670 174.650 0.020 RESID 15 (L): CA 52.830 52.830 53.517 -0.686 RESID 15 (L): CB 47.070 47.070 46.310 0.760 RESID 15 (L): H 8.710 8.710 8.696 0.014 RESID 16 (E): N 122.160 122.160 123.750 -1.590 RESID 16 (E): HA 4.917 4.917 4.890 0.027 RESID 16 (E): C 175.860 175.860 175.722 0.138 RESID 16 (E): CA 54.820 54.820 54.925 -0.105 RESID 16 (E): CB 29.450 29.450 29.848 -0.397 RESID 16 (E): H 8.140 8.140 8.534 -0.394 RESID 17 (V): N 117.210 117.210 118.923 -1.713 RESID 17 (V): HA 4.714 4.714 4.689 0.025 RESID 17 (V): C 174.160 174.160 174.310 -0.150 RESID 17 (V): CA 58.430 58.430 59.385 -0.955 RESID 17 (V): CB 36.400 36.400 34.974 1.425 RESID 17 (V): H 8.900 8.900 8.680 0.220 RESID 18 (E): N 118.990 118.990 120.731 -1.741 RESID 18 (E): HA 5.079 5.079 4.810 0.269 RESID 18 (E): C 176.160 176.160 175.589 0.571 RESID 18 (E): CA 52.720 52.720 52.993 -0.273 RESID 18 (E): CB 30.310 30.310 31.178 -0.868 RESID 18 (E): H 8.640 8.640 8.997 -0.357 RESID 19 (P): HA 4.141 4.141 4.352 -0.211 RESID 19 (P): C 175.310 175.310 177.321 -2.011 RESID 19 (P): CA 65.470 65.470 65.255 0.214 RESID 19 (P): CB 31.950 31.950 31.907 0.043 RESID 20 (S): N 103.400 103.400 111.714 -8.314 RESID 20 (S): HA 4.370 4.370 4.402 -0.032 RESID 20 (S): C 174.660 174.660 174.125 0.535 RESID 20 (S): CA 57.400 57.400 58.811 -1.411 RESID 20 (S): CB 63.370 63.370 62.533 0.837 RESID 20 (S): H 7.040 7.040 8.329 -1.289 RESID 21 (D): N 123.480 123.480 122.905 0.575 RESID 21 (D): HA 4.695 4.695 4.707 -0.012 RESID 21 (D): C 176.360 176.360 175.972 0.388 RESID 21 (D): CA 55.700 55.700 55.039 0.661 RESID 21 (D): CB 40.800 40.800 41.366 -0.566 RESID 21 (D): H 8.030 8.030 7.642 0.388 RESID 22 (T): N 108.800 108.800 113.458 -4.658 RESID 22 (T): HA 4.920 4.920 4.668 0.252 RESID 22 (T): C 176.750 176.750 175.992 0.758 RESID 22 (T): CA 59.690 59.690 61.085 -1.395 RESID 22 (T): CB 71.200 71.200 70.877 0.323 RESID 22 (T): H 7.900 7.900 8.123 -0.223 RESID 23 (I): N 121.190 121.190 122.725 -1.535 RESID 23 (I): HA 3.657 3.657 3.746 -0.089 RESID 23 (I): C 179.040 179.040 177.987 1.053 RESID 23 (I): CA 62.260 62.260 63.032 -0.773 RESID 23 (I): CB 34.350 34.350 36.282 -1.932 RESID 23 (I): H 8.560 8.560 9.021 -0.461 RESID 24 (E): N 120.830 120.830 119.920 0.910 RESID 24 (E): HA 3.917 3.917 3.828 0.089 RESID 24 (E): C 178.640 178.640 178.697 -0.057 RESID 24 (E): CA 60.220 60.220 59.944 0.276 RESID 24 (E): CB 28.280 28.280 29.077 -0.797 RESID 24 (E): H 9.760 9.760 7.993 1.767 RESID 25 (N): N 120.570 120.570 117.797 2.773 RESID 25 (N): HA 4.525 4.525 4.516 0.009 RESID 25 (N): C 178.380 178.380 177.837 0.543 RESID 25 (N): CA 56.060 56.060 55.997 0.063 RESID 25 (N): CB 38.450 38.450 38.787 -0.337 RESID 25 (N): H 7.920 7.920 7.802 0.118 RESID 26 (V): N 121.710 121.710 121.189 0.521 RESID 26 (V): HA 3.397 3.397 3.569 -0.172 RESID 26 (V): C 177.950 177.950 177.877 0.073 RESID 26 (V): CA 67.660 67.660 66.898 0.762 RESID 26 (V): CB 30.840 30.840 31.438 -0.598 RESID 26 (V): H 8.070 8.070 8.578 -0.508 RESID 27 (K): N 118.860 118.860 120.135 -1.275 RESID 27 (K): HA 4.580 4.580 4.192 0.388 RESID 27 (K): C 180.550 180.550 179.161 1.389 RESID 27 (K): CA 59.250 59.250 59.688 -0.438 RESID 27 (K): CB 33.730 33.730 32.266 1.464 RESID 27 (K): H 8.560 8.560 8.047 0.513 RESID 28 (A): N 123.440 123.440 121.944 1.496 RESID 28 (A): HA 4.160 4.160 4.168 -0.008 RESID 28 (A): C 180.300 180.300 179.681 0.619 RESID 28 (A): CA 55.370 55.370 54.857 0.513 RESID 28 (A): CB 17.710 17.710 18.433 -0.723 RESID 28 (A): H 8.060 8.060 8.107 -0.047 RESID 29 (K): N 119.940 119.940 119.525 0.415 RESID 29 (K): HA 4.207 4.207 3.997 0.210 RESID 29 (K): C 180.320 180.320 179.304 1.016 RESID 29 (K): CA 59.650 59.650 59.304 0.346 RESID 29 (K): CB 33.290 33.290 32.372 0.918 RESID 29 (K): H 7.850 7.850 7.785 0.065 RESID 30 (I): N 121.080 121.080 120.178 0.902 RESID 30 (I): HA 3.507 3.507 3.647 -0.140 RESID 30 (I): C 178.310 178.310 177.343 0.967 RESID 30 (I): CA 66.150 66.150 64.750 1.400 RESID 30 (I): CB 36.800 36.800 37.761 -0.961 RESID 30 (I): H 8.280 8.280 8.224 0.056 RESID 31 (Q): N 123.490 123.490 120.806 2.684 RESID 31 (Q): HA 3.829 3.829 4.106 -0.277 RESID 31 (Q): C 178.890 178.890 178.204 0.686 RESID 31 (Q): CA 60.000 60.000 59.194 0.805 RESID 31 (Q): CB 27.720 27.720 28.528 -0.808 RESID 31 (Q): H 8.580 8.580 8.383 0.197 RESID 32 (D): N 119.360 119.360 119.175 0.185 RESID 32 (D): HA 4.354 4.354 4.422 -0.068 RESID 32 (D): C 177.250 177.250 177.986 -0.736 RESID 32 (D): CA 57.190 57.190 56.703 0.487 RESID 32 (D): CB 40.580 40.580 40.786 -0.206 RESID 32 (D): H 8.010 8.010 7.818 0.192 RESID 33 (K): N 115.130 115.130 118.225 -3.095 RESID 33 (K): HA 4.337 4.337 4.192 0.145 RESID 33 (K): C 177.870 177.870 178.118 -0.248 RESID 33 (K): CA 58.050 58.050 58.705 -0.655 RESID 33 (K): CB 34.170 34.170 33.266 0.904 RESID 33 (K): H 7.430 7.430 7.520 -0.090 RESID 34 (E): N 113.870 113.870 113.991 -0.121 RESID 34 (E): HA 4.625 4.625 4.498 0.127 RESID 34 (E): C 177.840 177.840 177.411 0.429 RESID 34 (E): CA 55.170 55.170 55.498 -0.328 RESID 34 (E): CB 32.660 32.660 31.047 1.613 RESID 34 (E): H 8.740 8.740 8.092 0.648 RESID 35 (G): N 108.650 108.650 109.250 -0.600 RESID 35 (G): C 173.960 173.960 174.123 -0.163 RESID 35 (G): CA 46.080 46.080 45.850 0.230 RESID 35 (G): H 8.530 8.530 8.306 0.224 RESID 36 (I): N 119.880 119.880 122.451 -2.571 RESID 36 (I): HA 4.445 4.445 4.404 0.041 RESID 36 (I): C 173.590 173.590 174.260 -0.670 RESID 36 (I): CA 57.750 57.750 57.522 0.228 RESID 36 (I): CB 40.580 40.580 39.547 1.033 RESID 36 (I): H 6.150 6.150 7.590 -1.440 RESID 37 (P): HA 4.634 4.634 4.918 -0.284 RESID 37 (P): C 176.940 176.940 176.070 0.870 RESID 37 (P): CA 61.660 61.660 60.964 0.696 RESID 37 (P): CB 31.850 31.850 31.377 0.473 RESID 38 (P): HA 4.117 4.117 4.150 -0.033 RESID 38 (P): C 178.320 178.320 178.656 -0.336 RESID 38 (P): CA 66.260 66.260 66.112 0.148 RESID 38 (P): CB 32.890 32.890 31.823 1.067 RESID 39 (D): N 113.380 113.380 115.937 -2.557 RESID 39 (D): HA 4.430 4.430 4.352 0.078 RESID 39 (D): C 177.090 177.090 177.802 -0.712 RESID 39 (D): CA 55.640 55.640 56.980 -1.340 RESID 39 (D): CB 39.540 39.540 40.367 -0.827 RESID 39 (D): H 8.550 8.550 8.586 -0.036 RESID 40 (Q): N 116.780 116.780 115.968 0.812 RESID 40 (Q): HA 4.464 4.464 4.347 0.117 RESID 40 (Q): C 175.380 175.380 176.023 -0.643 RESID 40 (Q): CA 55.640 55.640 55.588 0.052 RESID 40 (Q): CB 30.140 30.140 29.035 1.105 RESID 40 (Q): H 7.820 7.820 8.253 -0.433 RESID 41 (Q): N 117.720 117.720 119.603 -1.883 RESID 41 (Q): HA 4.244 4.244 4.741 -0.497 RESID 41 (Q): C 176.300 176.300 175.195 1.105 RESID 41 (Q): CA 56.470 56.470 55.824 0.646 RESID 41 (Q): CB 31.650 31.650 30.216 1.434 RESID 41 (Q): H 7.480 7.480 7.462 0.018 RESID 42 (R): N 122.680 122.680 122.839 -0.159 RESID 42 (R): HA 4.500 4.500 4.670 -0.170 RESID 42 (R): C 174.050 174.050 174.500 -0.450 RESID 42 (R): CA 55.050 55.050 54.883 0.167 RESID 42 (R): CB 31.750 31.750 33.112 -1.362 RESID 42 (R): H 8.530 8.530 8.897 -0.367 RESID 43 (L): N 124.040 124.040 126.673 -2.633 RESID 43 (L): C 175.290 175.290 175.473 -0.183 RESID 43 (L): CA 52.980 52.980 53.900 -0.920 RESID 43 (L): CB 45.790 45.790 43.495 2.295 RESID 43 (L): H 8.820 8.820 8.884 -0.064 RESID 44 (I): N 121.920 121.920 123.614 -1.694 RESID 44 (I): HA 4.992 4.992 4.867 0.125 RESID 44 (I): C 176.060 176.060 174.309 1.751 RESID 44 (I): CA 58.980 58.980 58.697 0.283 RESID 44 (I): CB 41.420 41.420 39.039 2.381 RESID 44 (I): H 9.030 9.030 8.786 0.244 RESID 45 (F): N 125.390 125.390 128.125 -2.735 RESID 45 (F): HA 5.045 5.045 4.977 0.068 RESID 45 (F): C 174.470 174.470 174.336 0.134 RESID 45 (F): CA 57.020 57.020 55.645 1.375 RESID 45 (F): CB 43.760 43.760 42.750 1.010 RESID 45 (F): H 8.830 8.830 9.027 -0.197 RESID 46 (A): N 132.200 132.200 130.427 1.773 RESID 46 (A): HA 3.690 3.690 3.777 -0.087 RESID 46 (A): C 177.290 177.290 177.828 -0.538 RESID 46 (A): CA 52.540 52.540 52.444 0.096 RESID 46 (A): CB 16.570 16.570 16.399 0.171 RESID 46 (A): H 8.810 8.810 9.088 -0.278 RESID 47 (G): N 102.340 102.340 104.083 -1.743 RESID 47 (G): C 173.810 173.810 174.152 -0.342 RESID 47 (G): CA 45.350 45.350 44.808 0.542 RESID 47 (G): H 8.130 8.130 8.476 -0.346 RESID 48 (K): N 121.570 121.570 121.880 -0.310 RESID 48 (K): HA 4.622 4.622 4.593 0.029 RESID 48 (K): C 174.700 174.700 175.112 -0.412 RESID 48 (K): CA 54.550 54.550 54.935 -0.385 RESID 48 (K): CB 34.530 34.530 34.587 -0.057 RESID 48 (K): H 7.980 7.980 7.914 0.066 RESID 49 (Q): N 122.410 122.410 125.479 -3.069 RESID 49 (Q): HA 4.560 4.560 4.682 -0.122 RESID 49 (Q): C 175.670 175.670 175.558 0.112 RESID 49 (Q): CA 55.740 55.740 56.160 -0.420 RESID 49 (Q): CB 29.000 29.000 29.590 -0.591 RESID 49 (Q): H 8.600 8.600 8.613 -0.013 RESID 50 (L): N 125.520 125.520 128.008 -2.488 RESID 50 (L): HA 4.090 4.090 4.373 -0.283 RESID 50 (L): C 176.660 176.660 176.159 0.501 RESID 50 (L): CA 54.240 54.240 53.828 0.412 RESID 50 (L): CB 41.570 41.570 42.782 -1.212 RESID 50 (L): H 8.530 8.530 8.801 -0.271 RESID 51 (E): N 122.940 122.940 121.458 1.482 RESID 51 (E): HA 4.488 4.488 4.574 -0.086 RESID 51 (E): C 175.870 175.870 177.268 -1.398 RESID 51 (E): CA 55.960 55.960 55.021 0.939 RESID 51 (E): CB 31.570 31.570 32.085 -0.515 RESID 51 (E): H 8.400 8.400 8.145 0.255 RESID 52 (D): N 120.030 120.030 124.002 -3.972 RESID 52 (D): HA 4.359 4.359 4.473 -0.114 RESID 52 (D): C 177.330 177.330 178.212 -0.882 RESID 52 (D): CA 56.960 56.960 57.671 -0.711 RESID 52 (D): CB 40.850 40.850 40.730 0.120 RESID 52 (D): H 8.160 8.160 8.937 -0.777 RESID 53 (G): N 106.660 106.660 105.881 0.779 RESID 53 (G): C 174.870 174.870 174.341 0.529 RESID 53 (G): CA 45.170 45.170 44.960 0.210 RESID 53 (G): H 9.390 9.390 8.398 0.992 RESID 54 (R): N 119.050 119.050 120.694 -1.644 RESID 54 (R): HA 4.695 4.695 4.628 0.067 RESID 54 (R): C 175.350 175.350 175.373 -0.023 RESID 54 (R): CA 54.390 54.390 54.709 -0.320 RESID 54 (R): CB 32.650 32.650 32.579 0.071 RESID 54 (R): H 7.460 7.460 7.453 0.007 RESID 55 (T): N 108.400 108.400 112.279 -3.879 RESID 55 (T): HA 5.240 5.240 4.924 0.316 RESID 55 (T): C 176.560 176.560 176.044 0.516 RESID 55 (T): CA 59.690 59.690 60.593 -0.903 RESID 55 (T): CB 72.260 72.260 70.632 1.628 RESID 55 (T): H 8.730 8.730 9.016 -0.286 RESID 56 (L): N 117.920 117.920 123.446 -5.526 RESID 56 (L): HA 4.060 4.060 3.876 0.184 RESID 56 (L): C 180.810 180.810 178.875 1.935 RESID 56 (L): CA 58.710 58.710 59.421 -0.711 RESID 56 (L): CB 40.370 40.370 41.620 -1.250 RESID 56 (L): H 8.140 8.140 8.609 -0.469 RESID 57 (S): N 113.330 113.330 114.837 -1.507 RESID 57 (S): HA 4.370 4.370 4.093 0.277 RESID 57 (S): C 178.310 178.310 176.961 1.349 RESID 57 (S): CA 61.080 61.080 62.161 -1.081 RESID 57 (S): CB 62.530 62.530 62.767 -0.237 RESID 57 (S): H 8.470 8.470 8.018 0.452 RESID 58 (D): N 124.190 124.190 122.591 1.599 RESID 58 (D): HA 4.296 4.296 4.354 -0.058 RESID 58 (D): C 177.400 177.400 177.563 -0.163 RESID 58 (D): CA 57.180 57.180 56.730 0.450 RESID 58 (D): CB 40.100 40.100 40.479 -0.379 RESID 58 (D): H 7.930 7.930 7.710 0.220 RESID 59 (Y): N 115.510 115.510 116.019 -0.509 RESID 59 (Y): HA 4.670 4.670 4.561 0.109 RESID 59 (Y): C 174.700 174.700 175.157 -0.457 RESID 59 (Y): CA 58.250 58.250 57.563 0.687 RESID 59 (Y): CB 40.070 40.070 37.977 2.093 RESID 59 (Y): H 7.250 7.250 7.555 -0.305 RESID 60 (N): N 115.900 115.900 114.881 1.019 RESID 60 (N): HA 4.355 4.355 4.403 -0.048 RESID 60 (N): C 174.340 174.340 174.542 -0.202 RESID 60 (N): CA 54.120 54.120 54.656 -0.535 RESID 60 (N): CB 37.410 37.410 36.756 0.654 RESID 60 (N): H 8.150 8.150 7.944 0.206 RESID 61 (I): N 118.600 118.600 119.608 -1.008 RESID 61 (I): HA 3.393 3.393 3.937 -0.544 RESID 61 (I): C 174.610 174.610 175.020 -0.410 RESID 61 (I): CA 62.420 62.420 62.157 0.263 RESID 61 (I): CB 36.740 36.740 38.472 -1.732 RESID 61 (I): H 7.250 7.250 7.973 -0.723 RESID 62 (Q): N 124.740 124.740 125.136 -0.396 RESID 62 (Q): HA 4.506 4.506 4.842 -0.336 RESID 62 (Q): C 175.970 175.970 175.312 0.658 RESID 62 (Q): CA 53.660 53.660 53.443 0.217 RESID 62 (Q): CB 31.650 31.650 32.561 -0.911 RESID 62 (Q): H 7.610 7.610 8.043 -0.433 RESID 63 (K): N 120.300 120.300 120.876 -0.576 RESID 63 (K): HA 4.001 4.001 4.046 -0.045 RESID 63 (K): C 175.810 175.810 177.003 -1.193 RESID 63 (K): CA 57.790 57.790 57.601 0.189 RESID 63 (K): CB 32.650 32.650 31.982 0.668 RESID 63 (K): H 8.490 8.490 8.514 -0.024 RESID 64 (E): N 113.950 113.950 119.274 -5.324 RESID 64 (E): HA 3.465 3.465 3.732 -0.267 RESID 64 (E): C 175.250 175.250 176.260 -1.010 RESID 64 (E): CA 57.890 57.890 57.627 0.263 RESID 64 (E): CB 25.900 25.900 28.935 -3.035 RESID 64 (E): H 9.280 9.280 8.778 0.502 RESID 65 (S): N 114.730 114.730 115.941 -1.211 RESID 65 (S): HA 4.640 4.640 4.358 0.282 RESID 65 (S): C 172.160 172.160 173.639 -1.479 RESID 65 (S): CA 60.890 60.890 60.118 0.772 RESID 65 (S): CB 64.910 64.910 64.150 0.760 RESID 65 (S): H 7.670 7.670 7.234 0.436 RESID 66 (T): N 117.110 117.110 119.087 -1.977 RESID 66 (T): HA 5.270 5.270 5.214 0.056 RESID 66 (T): C 173.950 173.950 174.092 -0.142 RESID 66 (T): CA 62.340 62.340 61.212 1.128 RESID 66 (T): CB 70.080 70.080 70.296 -0.216 RESID 66 (T): H 8.730 8.730 8.467 0.263 RESID 67 (L): N 127.110 127.110 126.546 0.564 RESID 67 (L): HA 5.060 5.060 4.816 0.244 RESID 67 (L): C 175.770 175.770 175.130 0.640 RESID 67 (L): CA 53.900 53.900 53.319 0.581 RESID 67 (L): CB 44.260 44.260 44.282 -0.023 RESID 67 (L): H 9.410 9.410 8.987 0.423 RESID 68 (H): N 118.380 118.380 120.933 -2.553 RESID 68 (H): HA 5.240 5.240 5.561 -0.321 RESID 68 (H): C 173.150 173.150 173.628 -0.478 RESID 68 (H): CA 55.000 55.000 54.272 0.729 RESID 68 (H): CB 30.530 30.530 33.322 -2.792 RESID 68 (H): H 9.230 9.230 8.296 0.934 RESID 69 (L): N 124.460 124.460 129.863 -5.403 RESID 69 (L): HA 5.190 5.190 4.773 0.417 RESID 69 (L): C 175.270 175.270 174.000 1.270 RESID 69 (L): CA 53.890 53.890 53.483 0.407 RESID 69 (L): CB 44.380 44.380 43.694 0.686 RESID 69 (L): H 8.340 8.340 8.512 -0.172 RESID 70 (V): N 126.940 126.940 127.380 -0.440 RESID 70 (V): HA 4.350 4.350 4.336 0.014 RESID 70 (V): C 174.000 174.000 174.320 -0.320 RESID 70 (V): CA 60.800 60.800 61.109 -0.309 RESID 70 (V): CB 34.910 34.910 34.477 0.433 RESID 70 (V): H 9.200 9.200 9.093 0.107 RESID 71 (L): N 123.130 123.130 124.798 -1.668 RESID 71 (L): HA 5.060 5.060 5.012 0.048 RESID 71 (L): C 177.830 177.830 177.160 0.670 RESID 71 (L): CA 53.940 53.940 52.449 1.491 RESID 71 (L): CB 42.850 42.850 43.298 -0.448 RESID 71 (L): H 8.120 8.120 8.495 -0.375 RESID 72 (R): N 123.490 123.490 122.778 0.712 RESID 72 (R): HA 4.301 4.301 4.352 -0.051 RESID 72 (R): C 175.350 175.350 175.628 -0.278 RESID 72 (R): CA 55.610 55.610 56.800 -1.190 RESID 72 (R): CB 31.350 31.350 30.451 0.899 RESID 72 (R): H 8.580 8.580 8.359 0.221 N HA C CA CB H RESID 3 (I): 0.415 -0.232 -1.334 1.046 0.331 0.174 RESID 4 (F): -0.255 0.476 0.556 -0.548 0.099 0.538 RESID 5 (V): -1.846 0.062 0.522 -0.929 -0.116 0.030 RESID 6 (K): -1.784 -0.036 1.015 0.222 -0.862 -0.359 RESID 7 (T): -3.724 0.466 0.876 -1.113 0.439 -0.376 RESID 8 (L): -1.619 -0.096 1.840 0.277 -0.229 0.619 RESID 9 (T): -3.483 -0.039 0.298 0.439 0.036 0.071 RESID 10 (G): -1.582 ----- 0.208 0.173 ----- 0.045 RESID 11 (K): -0.153 -0.266 0.752 1.049 -0.895 -0.593 RESID 12 (T): -0.954 0.015 -0.024 0.713 0.930 0.233 RESID 13 (I): 2.635 -0.210 0.039 0.599 -0.130 0.320 RESID 14 (T): -0.979 -0.090 0.427 -0.771 -0.459 0.248 RESID 15 (L): -0.260 0.063 0.020 -0.686 0.760 0.014 RESID 16 (E): -1.590 0.027 0.138 -0.105 -0.397 -0.394 RESID 17 (V): -1.713 0.025 -0.150 -0.955 1.425 0.220 RESID 18 (E): -1.741 0.269 0.571 -0.273 -0.868 -0.357 RESID 19 (P): ----- -0.211 -2.011 0.214 0.043 ----- RESID 20 (S): -8.314 -0.032 0.535 -1.411 0.837 -1.289 RESID 21 (D): 0.575 -0.012 0.388 0.661 -0.566 0.388 RESID 22 (T): -4.658 0.252 0.758 -1.395 0.323 -0.223 RESID 23 (I): -1.535 -0.089 1.053 -0.773 -1.932 -0.461 RESID 24 (E): 0.910 0.089 -0.057 0.276 -0.797 1.767 RESID 25 (N): 2.773 0.009 0.543 0.063 -0.337 0.118 RESID 26 (V): 0.521 -0.172 0.073 0.762 -0.598 -0.508 RESID 27 (K): -1.275 0.388 1.389 -0.438 1.464 0.513 RESID 28 (A): 1.496 -0.008 0.619 0.513 -0.723 -0.047 RESID 29 (K): 0.415 0.210 1.016 0.346 0.918 0.065 RESID 30 (I): 0.902 -0.140 0.967 1.400 -0.961 0.056 RESID 31 (Q): 2.684 -0.277 0.686 0.805 -0.808 0.197 RESID 32 (D): 0.185 -0.068 -0.736 0.487 -0.206 0.192 RESID 33 (K): -3.095 0.145 -0.248 -0.655 0.904 -0.090 RESID 34 (E): -0.121 0.127 0.429 -0.328 1.613 0.648 RESID 35 (G): -0.600 ----- -0.163 0.230 ----- 0.224 RESID 36 (I): -2.571 0.041 -0.670 0.228 1.033 -1.440 RESID 37 (P): ----- -0.284 0.870 0.696 0.473 ----- RESID 38 (P): ----- -0.033 -0.336 0.148 1.067 ----- RESID 39 (D): -2.557 0.078 -0.712 -1.340 -0.827 -0.036 RESID 40 (Q): 0.812 0.117 -0.643 0.052 1.105 -0.433 RESID 41 (Q): -1.883 -0.497 1.105 0.646 1.434 0.018 RESID 42 (R): -0.159 -0.170 -0.450 0.167 -1.362 -0.367 RESID 43 (L): -2.633 ----- -0.183 -0.920 2.295 -0.064 RESID 44 (I): -1.694 0.125 1.751 0.283 2.381 0.244 RESID 45 (F): -2.735 0.068 0.134 1.375 1.010 -0.197 RESID 46 (A): 1.773 -0.087 -0.538 0.096 0.171 -0.278 RESID 47 (G): -1.743 ----- -0.342 0.542 ----- -0.346 RESID 48 (K): -0.310 0.029 -0.412 -0.385 -0.057 0.066 RESID 49 (Q): -3.069 -0.122 0.112 -0.420 -0.591 -0.013 RESID 50 (L): -2.488 -0.283 0.501 0.412 -1.212 -0.271 RESID 51 (E): 1.482 -0.086 -1.398 0.939 -0.515 0.255 RESID 52 (D): -3.972 -0.114 -0.882 -0.711 0.120 -0.777 RESID 53 (G): 0.779 ----- 0.529 0.210 ----- 0.992 RESID 54 (R): -1.644 0.067 -0.023 -0.320 0.071 0.007 RESID 55 (T): -3.879 0.316 0.516 -0.903 1.628 -0.286 RESID 56 (L): -5.526 0.184 1.935 -0.711 -1.250 -0.469 RESID 57 (S): -1.507 0.277 1.349 -1.081 -0.237 0.452 RESID 58 (D): 1.599 -0.058 -0.163 0.450 -0.379 0.220 RESID 59 (Y): -0.509 0.109 -0.457 0.687 2.093 -0.305 RESID 60 (N): 1.019 -0.048 -0.202 -0.535 0.654 0.206 RESID 61 (I): -1.008 -0.544 -0.410 0.263 -1.732 -0.723 RESID 62 (Q): -0.396 -0.336 0.658 0.217 -0.911 -0.433 RESID 63 (K): -0.576 -0.045 -1.193 0.189 0.668 -0.024 RESID 64 (E): -5.324 -0.267 -1.010 0.263 -3.035 0.502 RESID 65 (S): -1.211 0.282 -1.479 0.772 0.760 0.436 RESID 66 (T): -1.977 0.056 -0.142 1.128 -0.216 0.263 RESID 67 (L): 0.564 0.244 0.640 0.581 -0.023 0.423 RESID 68 (H): -2.553 -0.321 -0.478 0.729 -2.792 0.934 RESID 69 (L): -5.403 0.417 1.270 0.407 0.686 -0.172 RESID 70 (V): -0.440 0.014 -0.320 -0.309 0.433 0.107 RESID 71 (L): -1.668 0.048 0.670 1.491 -0.448 -0.375 RESID 72 (R): 0.712 -0.051 -0.278 -1.190 0.899 0.221 DATA CS_STAT_INFO N RMS: 2.379 ppm Count: 68 Average Difference: 1.140 +/- 2.104 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 74 Average Difference: -0.033 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.802 ppm Count: 71 Average Difference: -0.144 +/- 0.795 ppm DATA CS_STAT_INFO CA RMS: 0.710 ppm Count: 71 Average Difference: -0.058 +/- 0.713 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 67 Average Difference: -0.051 +/- 1.077 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 68 Average Difference: -0.012 +/- 0.489 ppm ############################################################################ For conformer 183: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.953 2.267 RESID 2 (Q): HA 5.249 5.249 5.063 0.186 RESID 2 (Q): C 175.920 175.920 174.748 1.172 RESID 2 (Q): CA 55.080 55.080 54.561 0.519 RESID 2 (Q): CB 30.760 30.760 30.459 0.301 RESID 2 (Q): H 8.900 8.900 8.200 0.700 RESID 3 (I): N 115.340 115.340 117.399 -2.059 RESID 3 (I): HA 4.213 4.213 4.316 -0.103 RESID 3 (I): C 172.450 172.450 172.835 -0.385 RESID 3 (I): CA 59.570 59.570 59.402 0.168 RESID 3 (I): CB 42.210 42.210 42.014 0.196 RESID 3 (I): H 8.320 8.320 8.637 -0.317 RESID 4 (F): N 118.110 118.110 118.896 -0.786 RESID 4 (F): HA 5.630 5.630 5.652 -0.022 RESID 4 (F): C 175.320 175.320 175.142 0.178 RESID 4 (F): CA 55.210 55.210 55.238 -0.028 RESID 4 (F): CB 41.480 41.480 42.649 -1.169 RESID 4 (F): H 8.610 8.610 8.259 0.351 RESID 5 (V): N 121.000 121.000 121.745 -0.745 RESID 5 (V): HA 4.725 4.725 4.801 -0.076 RESID 5 (V): C 174.870 174.870 174.394 0.476 RESID 5 (V): CA 60.620 60.620 61.182 -0.562 RESID 5 (V): CB 34.230 34.230 34.661 -0.431 RESID 5 (V): H 9.300 9.300 9.375 -0.075 RESID 6 (K): N 127.520 127.520 129.522 -2.002 RESID 6 (K): HA 5.367 5.367 5.060 0.307 RESID 6 (K): C 177.140 177.140 176.356 0.784 RESID 6 (K): CA 54.520 54.520 54.815 -0.295 RESID 6 (K): CB 35.050 35.050 34.840 0.210 RESID 6 (K): H 8.820 8.820 9.424 -0.604 RESID 7 (T): N 115.400 115.400 117.782 -2.382 RESID 7 (T): HA 4.970 4.970 4.525 0.445 RESID 7 (T): C 176.910 176.910 175.418 1.492 RESID 7 (T): CA 60.470 60.470 61.739 -1.269 RESID 7 (T): CB 70.630 70.630 70.249 0.381 RESID 7 (T): H 8.730 8.730 9.051 -0.321 RESID 8 (L): N 121.330 121.330 121.173 0.157 RESID 8 (L): HA 4.310 4.310 4.490 -0.180 RESID 8 (L): C 178.800 178.800 177.541 1.259 RESID 8 (L): CA 57.580 57.580 57.098 0.482 RESID 8 (L): CB 41.970 41.970 42.388 -0.417 RESID 8 (L): H 9.100 9.100 8.359 0.741 RESID 9 (T): N 105.590 105.590 108.255 -2.665 RESID 9 (T): HA 4.428 4.428 4.330 0.098 RESID 9 (T): C 175.520 175.520 175.311 0.209 RESID 9 (T): CA 61.400 61.400 61.622 -0.222 RESID 9 (T): CB 69.140 69.140 68.274 0.866 RESID 9 (T): H 7.630 7.630 7.763 -0.133 RESID 10 (G): N 108.890 108.890 111.076 -2.186 RESID 10 (G): C 174.070 174.070 173.374 0.696 RESID 10 (G): CA 45.460 45.460 45.093 0.367 RESID 10 (G): H 7.810 7.810 7.587 0.223 RESID 11 (K): N 121.600 121.600 120.582 1.018 RESID 11 (K): HA 4.361 4.361 4.695 -0.334 RESID 11 (K): C 175.940 175.940 175.633 0.307 RESID 11 (K): CA 56.280 56.280 54.539 1.741 RESID 11 (K): CB 33.200 33.200 35.043 -1.843 RESID 11 (K): H 7.280 7.280 7.946 -0.666 RESID 12 (T): N 120.440 120.440 120.937 -0.497 RESID 12 (T): HA 5.046 5.046 5.099 -0.053 RESID 12 (T): C 174.320 174.320 174.391 -0.071 RESID 12 (T): CA 62.390 62.390 62.175 0.215 RESID 12 (T): CB 69.910 69.910 69.595 0.315 RESID 12 (T): H 8.650 8.650 8.396 0.254 RESID 13 (I): N 127.110 127.110 122.791 4.319 RESID 13 (I): HA 4.544 4.544 4.792 -0.248 RESID 13 (I): C 175.220 175.220 174.821 0.399 RESID 13 (I): CA 59.980 59.980 58.957 1.023 RESID 13 (I): CB 40.950 40.950 41.330 -0.380 RESID 13 (I): H 9.450 9.450 9.123 0.327 RESID 14 (T): N 121.520 121.520 122.160 -0.640 RESID 14 (T): HA 4.964 4.964 4.988 -0.024 RESID 14 (T): C 173.790 173.790 173.949 -0.159 RESID 14 (T): CA 61.940 61.940 62.342 -0.402 RESID 14 (T): CB 69.650 69.650 69.574 0.076 RESID 14 (T): H 8.710 8.710 8.571 0.139 RESID 15 (L): N 124.800 124.800 127.268 -2.468 RESID 15 (L): HA 4.780 4.780 4.735 0.045 RESID 15 (L): C 174.670 174.670 175.796 -1.126 RESID 15 (L): CA 52.830 52.830 53.739 -0.909 RESID 15 (L): CB 47.070 47.070 45.451 1.619 RESID 15 (L): H 8.710 8.710 9.043 -0.333 RESID 16 (E): N 122.160 122.160 122.228 -0.068 RESID 16 (E): HA 4.917 4.917 5.163 -0.246 RESID 16 (E): C 175.860 175.860 175.838 0.022 RESID 16 (E): CA 54.820 54.820 55.249 -0.429 RESID 16 (E): CB 29.450 29.450 31.110 -1.660 RESID 16 (E): H 8.140 8.140 8.650 -0.510 RESID 17 (V): N 117.210 117.210 119.193 -1.983 RESID 17 (V): HA 4.714 4.714 4.959 -0.245 RESID 17 (V): C 174.160 174.160 174.818 -0.658 RESID 17 (V): CA 58.430 58.430 58.964 -0.534 RESID 17 (V): CB 36.400 36.400 35.738 0.662 RESID 17 (V): H 8.900 8.900 8.690 0.210 RESID 18 (E): N 118.990 118.990 122.341 -3.351 RESID 18 (E): HA 5.079 5.079 4.858 0.221 RESID 18 (E): C 176.160 176.160 175.582 0.578 RESID 18 (E): CA 52.720 52.720 52.410 0.310 RESID 18 (E): CB 30.310 30.310 31.198 -0.888 RESID 18 (E): H 8.640 8.640 8.619 0.021 RESID 19 (P): HA 4.141 4.141 4.237 -0.096 RESID 19 (P): C 175.310 175.310 178.101 -2.791 RESID 19 (P): CA 65.470 65.470 65.787 -0.317 RESID 19 (P): CB 31.950 31.950 31.989 -0.039 RESID 20 (S): N 103.400 103.400 110.584 -7.184 RESID 20 (S): HA 4.370 4.370 4.274 0.096 RESID 20 (S): C 174.660 174.660 174.119 0.541 RESID 20 (S): CA 57.400 57.400 58.745 -1.345 RESID 20 (S): CB 63.370 63.370 62.658 0.712 RESID 20 (S): H 7.040 7.040 8.145 -1.105 RESID 21 (D): N 123.480 123.480 122.796 0.684 RESID 21 (D): HA 4.695 4.695 4.722 -0.027 RESID 21 (D): C 176.360 176.360 176.104 0.256 RESID 21 (D): CA 55.700 55.700 54.866 0.834 RESID 21 (D): CB 40.800 40.800 41.267 -0.467 RESID 21 (D): H 8.030 8.030 7.633 0.397 RESID 22 (T): N 108.800 108.800 114.184 -5.384 RESID 22 (T): HA 4.920 4.920 4.621 0.299 RESID 22 (T): C 176.750 176.750 176.204 0.546 RESID 22 (T): CA 59.690 59.690 62.122 -2.432 RESID 22 (T): CB 71.200 71.200 70.451 0.749 RESID 22 (T): H 7.900 7.900 8.232 -0.332 RESID 23 (I): N 121.190 121.190 122.950 -1.760 RESID 23 (I): HA 3.657 3.657 3.809 -0.152 RESID 23 (I): C 179.040 179.040 177.914 1.126 RESID 23 (I): CA 62.260 62.260 62.682 -0.422 RESID 23 (I): CB 34.350 34.350 36.348 -1.998 RESID 23 (I): H 8.560 8.560 8.603 -0.043 RESID 24 (E): N 120.830 120.830 121.128 -0.298 RESID 24 (E): HA 3.917 3.917 3.869 0.048 RESID 24 (E): C 178.640 178.640 178.603 0.037 RESID 24 (E): CA 60.220 60.220 60.064 0.156 RESID 24 (E): CB 28.280 28.280 29.392 -1.112 RESID 24 (E): H 9.760 9.760 7.948 1.812 RESID 25 (N): N 120.570 120.570 117.913 2.657 RESID 25 (N): HA 4.525 4.525 4.494 0.031 RESID 25 (N): C 178.380 178.380 177.782 0.598 RESID 25 (N): CA 56.060 56.060 56.201 -0.141 RESID 25 (N): CB 38.450 38.450 38.615 -0.165 RESID 25 (N): H 7.920 7.920 7.811 0.109 RESID 26 (V): N 121.710 121.710 120.688 1.022 RESID 26 (V): HA 3.397 3.397 3.527 -0.130 RESID 26 (V): C 177.950 177.950 177.984 -0.034 RESID 26 (V): CA 67.660 67.660 67.013 0.647 RESID 26 (V): CB 30.840 30.840 31.453 -0.613 RESID 26 (V): H 8.070 8.070 8.201 -0.131 RESID 27 (K): N 118.860 118.860 118.981 -0.121 RESID 27 (K): HA 4.580 4.580 4.194 0.386 RESID 27 (K): C 180.550 180.550 178.882 1.668 RESID 27 (K): CA 59.250 59.250 59.258 -0.008 RESID 27 (K): CB 33.730 33.730 32.348 1.382 RESID 27 (K): H 8.560 8.560 8.276 0.284 RESID 28 (A): N 123.440 123.440 121.951 1.489 RESID 28 (A): HA 4.160 4.160 4.275 -0.115 RESID 28 (A): C 180.300 180.300 178.955 1.345 RESID 28 (A): CA 55.370 55.370 54.258 1.112 RESID 28 (A): CB 17.710 17.710 18.505 -0.795 RESID 28 (A): H 8.060 8.060 7.897 0.163 RESID 29 (K): N 119.940 119.940 120.461 -0.521 RESID 29 (K): HA 4.207 4.207 3.974 0.233 RESID 29 (K): C 180.320 180.320 178.959 1.361 RESID 29 (K): CA 59.650 59.650 59.842 -0.192 RESID 29 (K): CB 33.290 33.290 32.361 0.929 RESID 29 (K): H 7.850 7.850 8.141 -0.291 RESID 30 (I): N 121.080 121.080 119.565 1.515 RESID 30 (I): HA 3.507 3.507 3.656 -0.149 RESID 30 (I): C 178.310 178.310 177.584 0.726 RESID 30 (I): CA 66.150 66.150 65.261 0.889 RESID 30 (I): CB 36.800 36.800 37.888 -1.088 RESID 30 (I): H 8.280 8.280 7.763 0.517 RESID 31 (Q): N 123.490 123.490 119.929 3.561 RESID 31 (Q): HA 3.829 3.829 3.932 -0.103 RESID 31 (Q): C 178.890 178.890 178.277 0.613 RESID 31 (Q): CA 60.000 60.000 59.293 0.707 RESID 31 (Q): CB 27.720 27.720 28.409 -0.689 RESID 31 (Q): H 8.580 8.580 7.961 0.619 RESID 32 (D): N 119.360 119.360 119.955 -0.595 RESID 32 (D): HA 4.354 4.354 4.428 -0.074 RESID 32 (D): C 177.250 177.250 177.994 -0.744 RESID 32 (D): CA 57.190 57.190 56.827 0.363 RESID 32 (D): CB 40.580 40.580 40.871 -0.291 RESID 32 (D): H 8.010 8.010 8.270 -0.260 RESID 33 (K): N 115.130 115.130 118.246 -3.116 RESID 33 (K): HA 4.337 4.337 4.246 0.091 RESID 33 (K): C 177.870 177.870 178.071 -0.201 RESID 33 (K): CA 58.050 58.050 58.307 -0.257 RESID 33 (K): CB 34.170 34.170 33.554 0.616 RESID 33 (K): H 7.430 7.430 7.485 -0.055 RESID 34 (E): N 113.870 113.870 114.454 -0.584 RESID 34 (E): HA 4.625 4.625 4.485 0.140 RESID 34 (E): C 177.840 177.840 176.759 1.081 RESID 34 (E): CA 55.170 55.170 55.846 -0.676 RESID 34 (E): CB 32.660 32.660 30.938 1.722 RESID 34 (E): H 8.740 8.740 7.835 0.905 RESID 35 (G): N 108.650 108.650 109.140 -0.490 RESID 35 (G): C 173.960 173.960 174.555 -0.595 RESID 35 (G): CA 46.080 46.080 46.125 -0.045 RESID 35 (G): H 8.530 8.530 8.380 0.150 RESID 36 (I): N 119.880 119.880 121.952 -2.072 RESID 36 (I): HA 4.445 4.445 4.132 0.313 RESID 36 (I): C 173.590 173.590 173.861 -0.271 RESID 36 (I): CA 57.750 57.750 58.815 -1.065 RESID 36 (I): CB 40.580 40.580 38.199 2.381 RESID 36 (I): H 6.150 6.150 7.692 -1.542 RESID 37 (P): HA 4.634 4.634 4.587 0.047 RESID 37 (P): C 176.940 176.940 176.041 0.899 RESID 37 (P): CA 61.660 61.660 61.635 0.025 RESID 37 (P): CB 31.850 31.850 31.467 0.383 RESID 38 (P): HA 4.117 4.117 4.093 0.024 RESID 38 (P): C 178.320 178.320 178.793 -0.473 RESID 38 (P): CA 66.260 66.260 66.082 0.179 RESID 38 (P): CB 32.890 32.890 31.832 1.058 RESID 39 (D): N 113.380 113.380 115.097 -1.717 RESID 39 (D): HA 4.430 4.430 4.320 0.110 RESID 39 (D): C 177.090 177.090 177.463 -0.373 RESID 39 (D): CA 55.640 55.640 56.738 -1.098 RESID 39 (D): CB 39.540 39.540 40.341 -0.801 RESID 39 (D): H 8.550 8.550 8.558 -0.008 RESID 40 (Q): N 116.780 116.780 116.192 0.588 RESID 40 (Q): HA 4.464 4.464 4.197 0.267 RESID 40 (Q): C 175.380 175.380 176.427 -1.047 RESID 40 (Q): CA 55.640 55.640 56.156 -0.516 RESID 40 (Q): CB 30.140 30.140 28.983 1.157 RESID 40 (Q): H 7.820 7.820 8.154 -0.334 RESID 41 (Q): N 117.720 117.720 118.759 -1.039 RESID 41 (Q): HA 4.244 4.244 4.814 -0.570 RESID 41 (Q): C 176.300 176.300 175.257 1.043 RESID 41 (Q): CA 56.470 56.470 55.365 1.105 RESID 41 (Q): CB 31.650 31.650 30.348 1.302 RESID 41 (Q): H 7.480 7.480 7.499 -0.019 RESID 42 (R): N 122.680 122.680 122.395 0.285 RESID 42 (R): HA 4.500 4.500 4.586 -0.086 RESID 42 (R): C 174.050 174.050 174.489 -0.439 RESID 42 (R): CA 55.050 55.050 55.018 0.032 RESID 42 (R): CB 31.750 31.750 32.568 -0.818 RESID 42 (R): H 8.530 8.530 8.078 0.452 RESID 43 (L): N 124.040 124.040 125.785 -1.745 RESID 43 (L): C 175.290 175.290 175.653 -0.363 RESID 43 (L): CA 52.980 52.980 53.671 -0.691 RESID 43 (L): CB 45.790 45.790 42.977 2.813 RESID 43 (L): H 8.820 8.820 8.695 0.125 RESID 44 (I): N 121.920 121.920 122.614 -0.694 RESID 44 (I): HA 4.992 4.992 4.753 0.239 RESID 44 (I): C 176.060 176.060 174.226 1.834 RESID 44 (I): CA 58.980 58.980 59.670 -0.690 RESID 44 (I): CB 41.420 41.420 40.235 1.185 RESID 44 (I): H 9.030 9.030 8.691 0.339 RESID 45 (F): N 125.390 125.390 126.915 -1.525 RESID 45 (F): HA 5.045 5.045 4.979 0.066 RESID 45 (F): C 174.470 174.470 174.498 -0.028 RESID 45 (F): CA 57.020 57.020 56.059 0.961 RESID 45 (F): CB 43.760 43.760 43.458 0.302 RESID 45 (F): H 8.830 8.830 8.786 0.044 RESID 46 (A): N 132.200 132.200 126.647 5.553 RESID 46 (A): HA 3.690 3.690 3.603 0.087 RESID 46 (A): C 177.290 177.290 178.002 -0.712 RESID 46 (A): CA 52.540 52.540 52.925 -0.385 RESID 46 (A): CB 16.570 16.570 16.832 -0.262 RESID 46 (A): H 8.810 8.810 8.482 0.328 RESID 47 (G): N 102.340 102.340 103.709 -1.369 RESID 47 (G): C 173.810 173.810 174.259 -0.449 RESID 47 (G): CA 45.350 45.350 44.907 0.443 RESID 47 (G): H 8.130 8.130 8.317 -0.187 RESID 48 (K): N 121.570 121.570 121.889 -0.319 RESID 48 (K): HA 4.622 4.622 4.666 -0.044 RESID 48 (K): C 174.700 174.700 175.527 -0.827 RESID 48 (K): CA 54.550 54.550 54.691 -0.141 RESID 48 (K): CB 34.530 34.530 34.366 0.164 RESID 48 (K): H 7.980 7.980 7.974 0.006 RESID 49 (Q): N 122.410 122.410 123.897 -1.487 RESID 49 (Q): HA 4.560 4.560 4.432 0.128 RESID 49 (Q): C 175.670 175.670 175.062 0.608 RESID 49 (Q): CA 55.740 55.740 56.199 -0.459 RESID 49 (Q): CB 29.000 29.000 29.122 -0.122 RESID 49 (Q): H 8.600 8.600 8.606 -0.006 RESID 50 (L): N 125.520 125.520 125.505 0.015 RESID 50 (L): HA 4.090 4.090 4.258 -0.168 RESID 50 (L): C 176.660 176.660 175.487 1.173 RESID 50 (L): CA 54.240 54.240 53.896 0.344 RESID 50 (L): CB 41.570 41.570 42.662 -1.092 RESID 50 (L): H 8.530 8.530 8.596 -0.066 RESID 51 (E): N 122.940 122.940 122.006 0.934 RESID 51 (E): HA 4.488 4.488 4.633 -0.145 RESID 51 (E): C 175.870 175.870 176.801 -0.931 RESID 51 (E): CA 55.960 55.960 54.975 0.985 RESID 51 (E): CB 31.570 31.570 33.166 -1.596 RESID 51 (E): H 8.400 8.400 8.032 0.368 RESID 52 (D): N 120.030 120.030 124.743 -4.713 RESID 52 (D): HA 4.359 4.359 4.365 -0.006 RESID 52 (D): C 177.330 177.330 177.768 -0.438 RESID 52 (D): CA 56.960 56.960 57.610 -0.650 RESID 52 (D): CB 40.850 40.850 40.664 0.186 RESID 52 (D): H 8.160 8.160 8.895 -0.735 RESID 53 (G): N 106.660 106.660 105.654 1.006 RESID 53 (G): C 174.870 174.870 174.362 0.508 RESID 53 (G): CA 45.170 45.170 44.878 0.292 RESID 53 (G): H 9.390 9.390 8.458 0.932 RESID 54 (R): N 119.050 119.050 121.449 -2.399 RESID 54 (R): HA 4.695 4.695 4.643 0.052 RESID 54 (R): C 175.350 175.350 175.515 -0.165 RESID 54 (R): CA 54.390 54.390 55.084 -0.694 RESID 54 (R): CB 32.650 32.650 32.310 0.340 RESID 54 (R): H 7.460 7.460 7.598 -0.138 RESID 55 (T): N 108.400 108.400 110.541 -2.141 RESID 55 (T): HA 5.240 5.240 5.118 0.122 RESID 55 (T): C 176.560 176.560 176.063 0.497 RESID 55 (T): CA 59.690 59.690 59.474 0.216 RESID 55 (T): CB 72.260 72.260 71.826 0.434 RESID 55 (T): H 8.730 8.730 8.951 -0.221 RESID 56 (L): N 117.920 117.920 121.764 -3.844 RESID 56 (L): HA 4.060 4.060 3.952 0.108 RESID 56 (L): C 180.810 180.810 179.017 1.793 RESID 56 (L): CA 58.710 58.710 58.517 0.193 RESID 56 (L): CB 40.370 40.370 41.683 -1.313 RESID 56 (L): H 8.140 8.140 8.566 -0.426 RESID 57 (S): N 113.330 113.330 115.148 -1.818 RESID 57 (S): HA 4.370 4.370 4.070 0.300 RESID 57 (S): C 178.310 178.310 176.834 1.476 RESID 57 (S): CA 61.080 61.080 62.377 -1.297 RESID 57 (S): CB 62.530 62.530 62.971 -0.441 RESID 57 (S): H 8.470 8.470 8.330 0.140 RESID 58 (D): N 124.190 124.190 121.067 3.123 RESID 58 (D): HA 4.296 4.296 4.371 -0.075 RESID 58 (D): C 177.400 177.400 177.098 0.302 RESID 58 (D): CA 57.180 57.180 56.773 0.407 RESID 58 (D): CB 40.100 40.100 40.562 -0.462 RESID 58 (D): H 7.930 7.930 7.842 0.088 RESID 59 (Y): N 115.510 115.510 115.818 -0.308 RESID 59 (Y): HA 4.670 4.670 4.611 0.059 RESID 59 (Y): C 174.700 174.700 175.125 -0.425 RESID 59 (Y): CA 58.250 58.250 57.445 0.805 RESID 59 (Y): CB 40.070 40.070 38.686 1.384 RESID 59 (Y): H 7.250 7.250 7.329 -0.079 RESID 60 (N): N 115.900 115.900 117.405 -1.505 RESID 60 (N): HA 4.355 4.355 4.378 -0.023 RESID 60 (N): C 174.340 174.340 174.445 -0.105 RESID 60 (N): CA 54.120 54.120 54.511 -0.392 RESID 60 (N): CB 37.410 37.410 37.487 -0.077 RESID 60 (N): H 8.150 8.150 7.836 0.314 RESID 61 (I): N 118.600 118.600 119.975 -1.375 RESID 61 (I): HA 3.393 3.393 4.020 -0.627 RESID 61 (I): C 174.610 174.610 175.005 -0.395 RESID 61 (I): CA 62.420 62.420 60.897 1.524 RESID 61 (I): CB 36.740 36.740 37.130 -0.390 RESID 61 (I): H 7.250 7.250 7.674 -0.424 RESID 62 (Q): N 124.740 124.740 123.757 0.983 RESID 62 (Q): HA 4.506 4.506 4.660 -0.154 RESID 62 (Q): C 175.970 175.970 174.923 1.047 RESID 62 (Q): CA 53.660 53.660 53.275 0.385 RESID 62 (Q): CB 31.650 31.650 31.845 -0.195 RESID 62 (Q): H 7.610 7.610 8.264 -0.654 RESID 63 (K): N 120.300 120.300 118.446 1.854 RESID 63 (K): HA 4.001 4.001 4.309 -0.308 RESID 63 (K): C 175.810 175.810 177.571 -1.761 RESID 63 (K): CA 57.790 57.790 57.696 0.094 RESID 63 (K): CB 32.650 32.650 32.545 0.105 RESID 63 (K): H 8.490 8.490 8.412 0.078 RESID 64 (E): N 113.950 113.950 117.469 -3.519 RESID 64 (E): HA 3.465 3.465 3.805 -0.340 RESID 64 (E): C 175.250 175.250 176.189 -0.939 RESID 64 (E): CA 57.890 57.890 57.809 0.081 RESID 64 (E): CB 25.900 25.900 28.896 -2.996 RESID 64 (E): H 9.280 9.280 8.831 0.449 RESID 65 (S): N 114.730 114.730 116.373 -1.643 RESID 65 (S): HA 4.640 4.640 4.313 0.327 RESID 65 (S): C 172.160 172.160 174.092 -1.932 RESID 65 (S): CA 60.890 60.890 60.648 0.242 RESID 65 (S): CB 64.910 64.910 63.605 1.305 RESID 65 (S): H 7.670 7.670 7.238 0.432 RESID 66 (T): N 117.110 117.110 119.876 -2.766 RESID 66 (T): HA 5.270 5.270 5.010 0.260 RESID 66 (T): C 173.950 173.950 173.750 0.200 RESID 66 (T): CA 62.340 62.340 61.433 0.907 RESID 66 (T): CB 70.080 70.080 70.746 -0.666 RESID 66 (T): H 8.730 8.730 8.477 0.253 RESID 67 (L): N 127.110 127.110 127.634 -0.524 RESID 67 (L): HA 5.060 5.060 4.935 0.125 RESID 67 (L): C 175.770 175.770 175.136 0.634 RESID 67 (L): CA 53.900 53.900 53.309 0.591 RESID 67 (L): CB 44.260 44.260 45.221 -0.961 RESID 67 (L): H 9.410 9.410 8.760 0.650 RESID 68 (H): N 118.380 118.380 122.166 -3.786 RESID 68 (H): HA 5.240 5.240 5.518 -0.278 RESID 68 (H): C 173.150 173.150 173.908 -0.758 RESID 68 (H): CA 55.000 55.000 54.191 0.809 RESID 68 (H): CB 30.530 30.530 32.534 -2.004 RESID 68 (H): H 9.230 9.230 8.701 0.529 RESID 69 (L): N 124.460 124.460 130.021 -5.561 RESID 69 (L): HA 5.190 5.190 4.926 0.264 RESID 69 (L): C 175.270 175.270 174.037 1.233 RESID 69 (L): CA 53.890 53.890 53.192 0.698 RESID 69 (L): CB 44.380 44.380 44.213 0.167 RESID 69 (L): H 8.340 8.340 8.259 0.081 RESID 70 (V): N 126.940 126.940 126.474 0.466 RESID 70 (V): HA 4.350 4.350 4.219 0.131 RESID 70 (V): C 174.000 174.000 174.869 -0.869 RESID 70 (V): CA 60.800 60.800 61.084 -0.284 RESID 70 (V): CB 34.910 34.910 33.357 1.553 RESID 70 (V): H 9.200 9.200 8.661 0.539 RESID 71 (L): N 123.130 123.130 125.321 -2.191 RESID 71 (L): HA 5.060 5.060 4.729 0.331 RESID 71 (L): C 177.830 177.830 176.711 1.119 RESID 71 (L): CA 53.940 53.940 53.314 0.626 RESID 71 (L): CB 42.850 42.850 42.856 -0.006 RESID 71 (L): H 8.120 8.120 8.493 -0.373 RESID 72 (R): N 123.490 123.490 124.852 -1.362 RESID 72 (R): HA 4.301 4.301 4.161 0.140 RESID 72 (R): C 175.350 175.350 176.034 -0.684 RESID 72 (R): CA 55.610 55.610 56.241 -0.631 RESID 72 (R): CB 31.350 31.350 30.267 1.083 RESID 72 (R): H 8.580 8.580 8.027 0.553 N HA C CA CB H RESID 3 (I): -2.059 -0.103 -0.385 0.168 0.196 -0.317 RESID 4 (F): -0.786 -0.022 0.178 -0.028 -1.169 0.351 RESID 5 (V): -0.745 -0.076 0.476 -0.562 -0.431 -0.075 RESID 6 (K): -2.002 0.307 0.784 -0.295 0.210 -0.604 RESID 7 (T): -2.382 0.445 1.492 -1.269 0.381 -0.321 RESID 8 (L): 0.157 -0.180 1.259 0.482 -0.417 0.741 RESID 9 (T): -2.665 0.098 0.209 -0.222 0.866 -0.133 RESID 10 (G): -2.186 ----- 0.696 0.367 ----- 0.223 RESID 11 (K): 1.018 -0.334 0.307 1.741 -1.843 -0.666 RESID 12 (T): -0.497 -0.053 -0.071 0.215 0.315 0.254 RESID 13 (I): 4.319 -0.248 0.399 1.023 -0.380 0.327 RESID 14 (T): -0.640 -0.024 -0.159 -0.402 0.076 0.139 RESID 15 (L): -2.468 0.045 -1.126 -0.909 1.619 -0.333 RESID 16 (E): -0.068 -0.246 0.022 -0.429 -1.660 -0.510 RESID 17 (V): -1.983 -0.245 -0.658 -0.534 0.662 0.210 RESID 18 (E): -3.351 0.221 0.578 0.310 -0.888 0.021 RESID 19 (P): ----- -0.096 -2.791 -0.317 -0.039 ----- RESID 20 (S): -7.184 0.096 0.541 -1.345 0.712 -1.105 RESID 21 (D): 0.684 -0.027 0.256 0.834 -0.467 0.397 RESID 22 (T): -5.384 0.299 0.546 -2.432 0.749 -0.332 RESID 23 (I): -1.760 -0.152 1.126 -0.422 -1.998 -0.043 RESID 24 (E): -0.298 0.048 0.037 0.156 -1.112 1.812 RESID 25 (N): 2.657 0.031 0.598 -0.141 -0.165 0.109 RESID 26 (V): 1.022 -0.130 -0.034 0.647 -0.613 -0.131 RESID 27 (K): -0.121 0.386 1.668 -0.008 1.382 0.284 RESID 28 (A): 1.489 -0.115 1.345 1.112 -0.795 0.163 RESID 29 (K): -0.521 0.233 1.361 -0.192 0.929 -0.291 RESID 30 (I): 1.515 -0.149 0.726 0.889 -1.088 0.517 RESID 31 (Q): 3.561 -0.103 0.613 0.707 -0.689 0.619 RESID 32 (D): -0.595 -0.074 -0.744 0.363 -0.291 -0.260 RESID 33 (K): -3.116 0.091 -0.201 -0.257 0.616 -0.055 RESID 34 (E): -0.584 0.140 1.081 -0.676 1.722 0.905 RESID 35 (G): -0.490 ----- -0.595 -0.045 ----- 0.150 RESID 36 (I): -2.072 0.313 -0.271 -1.065 2.381 -1.542 RESID 37 (P): ----- 0.047 0.899 0.025 0.383 ----- RESID 38 (P): ----- 0.024 -0.473 0.179 1.058 ----- RESID 39 (D): -1.717 0.110 -0.373 -1.098 -0.801 -0.008 RESID 40 (Q): 0.588 0.267 -1.047 -0.516 1.157 -0.334 RESID 41 (Q): -1.039 -0.570 1.043 1.105 1.302 -0.019 RESID 42 (R): 0.285 -0.086 -0.439 0.032 -0.818 0.452 RESID 43 (L): -1.745 ----- -0.363 -0.691 2.813 0.125 RESID 44 (I): -0.694 0.239 1.834 -0.690 1.185 0.339 RESID 45 (F): -1.525 0.066 -0.028 0.961 0.302 0.044 RESID 46 (A): 5.553 0.087 -0.712 -0.385 -0.262 0.328 RESID 47 (G): -1.369 ----- -0.449 0.443 ----- -0.187 RESID 48 (K): -0.319 -0.044 -0.827 -0.141 0.164 0.006 RESID 49 (Q): -1.487 0.128 0.608 -0.459 -0.122 -0.006 RESID 50 (L): 0.015 -0.168 1.173 0.344 -1.092 -0.066 RESID 51 (E): 0.934 -0.145 -0.931 0.985 -1.596 0.368 RESID 52 (D): -4.713 -0.006 -0.438 -0.650 0.186 -0.735 RESID 53 (G): 1.006 ----- 0.508 0.292 ----- 0.932 RESID 54 (R): -2.399 0.052 -0.165 -0.694 0.340 -0.138 RESID 55 (T): -2.141 0.122 0.497 0.216 0.434 -0.221 RESID 56 (L): -3.844 0.108 1.793 0.193 -1.313 -0.426 RESID 57 (S): -1.818 0.300 1.476 -1.297 -0.441 0.140 RESID 58 (D): 3.123 -0.075 0.302 0.407 -0.462 0.088 RESID 59 (Y): -0.308 0.059 -0.425 0.805 1.384 -0.079 RESID 60 (N): -1.505 -0.023 -0.105 -0.392 -0.077 0.314 RESID 61 (I): -1.375 -0.627 -0.395 1.524 -0.390 -0.424 RESID 62 (Q): 0.983 -0.154 1.047 0.385 -0.195 -0.654 RESID 63 (K): 1.854 -0.308 -1.761 0.094 0.105 0.078 RESID 64 (E): -3.519 -0.340 -0.939 0.081 -2.996 0.449 RESID 65 (S): -1.643 0.327 -1.932 0.242 1.305 0.432 RESID 66 (T): -2.766 0.260 0.200 0.907 -0.666 0.253 RESID 67 (L): -0.524 0.125 0.634 0.591 -0.961 0.650 RESID 68 (H): -3.786 -0.278 -0.758 0.809 -2.004 0.529 RESID 69 (L): -5.561 0.264 1.233 0.698 0.167 0.081 RESID 70 (V): 0.466 0.131 -0.869 -0.284 1.553 0.539 RESID 71 (L): -2.191 0.331 1.119 0.626 -0.006 -0.373 RESID 72 (R): -1.362 0.140 -0.684 -0.631 1.083 0.553 DATA CS_STAT_INFO N RMS: 2.395 ppm Count: 68 Average Difference: 0.880 +/- 2.244 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 74 Average Difference: -0.045 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.920 ppm Count: 71 Average Difference: -0.151 +/- 0.914 ppm DATA CS_STAT_INFO CA RMS: 0.728 ppm Count: 71 Average Difference: -0.028 +/- 0.733 ppm DATA CS_STAT_INFO CB RMS: 1.074 ppm Count: 67 Average Difference: 0.003 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 68 Average Difference: -0.062 +/- 0.497 ppm ############################################################################ For conformer 184: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.676 2.544 RESID 2 (Q): HA 5.249 5.249 5.212 0.037 RESID 2 (Q): C 175.920 175.920 174.806 1.114 RESID 2 (Q): CA 55.080 55.080 55.005 0.075 RESID 2 (Q): CB 30.760 30.760 30.056 0.704 RESID 2 (Q): H 8.900 8.900 8.313 0.587 RESID 3 (I): N 115.340 115.340 119.323 -3.983 RESID 3 (I): HA 4.213 4.213 4.349 -0.136 RESID 3 (I): C 172.450 172.450 173.594 -1.144 RESID 3 (I): CA 59.570 59.570 59.168 0.402 RESID 3 (I): CB 42.210 42.210 41.540 0.670 RESID 3 (I): H 8.320 8.320 8.420 -0.100 RESID 4 (F): N 118.110 118.110 119.645 -1.535 RESID 4 (F): HA 5.630 5.630 5.546 0.084 RESID 4 (F): C 175.320 175.320 175.468 -0.148 RESID 4 (F): CA 55.210 55.210 54.626 0.584 RESID 4 (F): CB 41.480 41.480 40.802 0.678 RESID 4 (F): H 8.610 8.610 8.186 0.424 RESID 5 (V): N 121.000 121.000 122.880 -1.880 RESID 5 (V): HA 4.725 4.725 4.565 0.160 RESID 5 (V): C 174.870 174.870 174.615 0.255 RESID 5 (V): CA 60.620 60.620 61.467 -0.847 RESID 5 (V): CB 34.230 34.230 33.754 0.476 RESID 5 (V): H 9.300 9.300 9.399 -0.099 RESID 6 (K): N 127.520 127.520 129.417 -1.897 RESID 6 (K): HA 5.367 5.367 5.290 0.077 RESID 6 (K): C 177.140 177.140 176.574 0.566 RESID 6 (K): CA 54.520 54.520 54.555 -0.035 RESID 6 (K): CB 35.050 35.050 35.037 0.013 RESID 6 (K): H 8.820 8.820 9.266 -0.446 RESID 7 (T): N 115.400 115.400 118.194 -2.794 RESID 7 (T): HA 4.970 4.970 4.827 0.143 RESID 7 (T): C 176.910 176.910 176.082 0.828 RESID 7 (T): CA 60.470 60.470 61.211 -0.741 RESID 7 (T): CB 70.630 70.630 70.501 0.129 RESID 7 (T): H 8.730 8.730 8.821 -0.091 RESID 8 (L): N 121.330 121.330 122.736 -1.406 RESID 8 (L): HA 4.310 4.310 4.233 0.077 RESID 8 (L): C 178.800 178.800 177.748 1.052 RESID 8 (L): CA 57.580 57.580 57.876 -0.296 RESID 8 (L): CB 41.970 41.970 42.122 -0.152 RESID 8 (L): H 9.100 9.100 8.617 0.483 RESID 9 (T): N 105.590 105.590 110.076 -4.486 RESID 9 (T): HA 4.428 4.428 4.328 0.100 RESID 9 (T): C 175.520 175.520 175.441 0.079 RESID 9 (T): CA 61.400 61.400 61.593 -0.193 RESID 9 (T): CB 69.140 69.140 68.747 0.393 RESID 9 (T): H 7.630 7.630 7.615 0.015 RESID 10 (G): N 108.890 108.890 110.506 -1.616 RESID 10 (G): C 174.070 174.070 174.435 -0.365 RESID 10 (G): CA 45.460 45.460 45.309 0.150 RESID 10 (G): H 7.810 7.810 8.156 -0.346 RESID 11 (K): N 121.600 121.600 121.289 0.311 RESID 11 (K): HA 4.361 4.361 4.129 0.232 RESID 11 (K): C 175.940 175.940 175.695 0.245 RESID 11 (K): CA 56.280 56.280 57.176 -0.896 RESID 11 (K): CB 33.200 33.200 32.724 0.476 RESID 11 (K): H 7.280 7.280 7.729 -0.449 RESID 12 (T): N 120.440 120.440 119.877 0.563 RESID 12 (T): HA 5.046 5.046 5.166 -0.120 RESID 12 (T): C 174.320 174.320 174.476 -0.156 RESID 12 (T): CA 62.390 62.390 61.273 1.117 RESID 12 (T): CB 69.910 69.910 69.834 0.076 RESID 12 (T): H 8.650 8.650 8.379 0.271 RESID 13 (I): N 127.110 127.110 123.201 3.909 RESID 13 (I): HA 4.544 4.544 4.739 -0.195 RESID 13 (I): C 175.220 175.220 174.918 0.302 RESID 13 (I): CA 59.980 59.980 59.009 0.971 RESID 13 (I): CB 40.950 40.950 41.072 -0.122 RESID 13 (I): H 9.450 9.450 9.024 0.425 RESID 14 (T): N 121.520 121.520 120.928 0.592 RESID 14 (T): HA 4.964 4.964 5.361 -0.397 RESID 14 (T): C 173.790 173.790 174.380 -0.590 RESID 14 (T): CA 61.940 61.940 61.970 -0.030 RESID 14 (T): CB 69.650 69.650 69.756 -0.106 RESID 14 (T): H 8.710 8.710 8.379 0.331 RESID 15 (L): N 124.800 124.800 128.047 -3.247 RESID 15 (L): HA 4.780 4.780 4.718 0.062 RESID 15 (L): C 174.670 174.670 175.897 -1.227 RESID 15 (L): CA 52.830 52.830 53.809 -0.979 RESID 15 (L): CB 47.070 47.070 43.962 3.108 RESID 15 (L): H 8.710 8.710 8.848 -0.138 RESID 16 (E): N 122.160 122.160 122.424 -0.264 RESID 16 (E): HA 4.917 4.917 5.178 -0.261 RESID 16 (E): C 175.860 175.860 175.883 -0.023 RESID 16 (E): CA 54.820 54.820 55.686 -0.866 RESID 16 (E): CB 29.450 29.450 30.555 -1.105 RESID 16 (E): H 8.140 8.140 8.632 -0.492 RESID 17 (V): N 117.210 117.210 117.426 -0.216 RESID 17 (V): HA 4.714 4.714 5.068 -0.354 RESID 17 (V): C 174.160 174.160 174.824 -0.664 RESID 17 (V): CA 58.430 58.430 59.158 -0.728 RESID 17 (V): CB 36.400 36.400 35.196 1.204 RESID 17 (V): H 8.900 8.900 8.277 0.623 RESID 18 (E): N 118.990 118.990 122.292 -3.302 RESID 18 (E): HA 5.079 5.079 4.909 0.170 RESID 18 (E): C 176.160 176.160 176.245 -0.085 RESID 18 (E): CA 52.720 52.720 52.319 0.401 RESID 18 (E): CB 30.310 30.310 30.799 -0.489 RESID 18 (E): H 8.640 8.640 8.924 -0.284 RESID 19 (P): HA 4.141 4.141 4.270 -0.129 RESID 19 (P): C 175.310 175.310 177.238 -1.928 RESID 19 (P): CA 65.470 65.470 65.185 0.285 RESID 19 (P): CB 31.950 31.950 32.237 -0.287 RESID 20 (S): N 103.400 103.400 109.775 -6.375 RESID 20 (S): HA 4.370 4.370 4.288 0.082 RESID 20 (S): C 174.660 174.660 174.549 0.111 RESID 20 (S): CA 57.400 57.400 58.503 -1.103 RESID 20 (S): CB 63.370 63.370 63.116 0.254 RESID 20 (S): H 7.040 7.040 7.950 -0.910 RESID 21 (D): N 123.480 123.480 124.205 -0.725 RESID 21 (D): HA 4.695 4.695 4.723 -0.028 RESID 21 (D): C 176.360 176.360 176.000 0.360 RESID 21 (D): CA 55.700 55.700 55.378 0.322 RESID 21 (D): CB 40.800 40.800 41.754 -0.954 RESID 21 (D): H 8.030 8.030 7.623 0.407 RESID 22 (T): N 108.800 108.800 113.227 -4.427 RESID 22 (T): HA 4.920 4.920 4.847 0.073 RESID 22 (T): C 176.750 176.750 176.094 0.656 RESID 22 (T): CA 59.690 59.690 61.039 -1.349 RESID 22 (T): CB 71.200 71.200 71.315 -0.115 RESID 22 (T): H 7.900 7.900 8.235 -0.335 RESID 23 (I): N 121.190 121.190 123.124 -1.934 RESID 23 (I): HA 3.657 3.657 3.823 -0.166 RESID 23 (I): C 179.040 179.040 177.786 1.254 RESID 23 (I): CA 62.260 62.260 62.660 -0.400 RESID 23 (I): CB 34.350 34.350 36.189 -1.839 RESID 23 (I): H 8.560 8.560 8.832 -0.272 RESID 24 (E): N 120.830 120.830 121.753 -0.923 RESID 24 (E): HA 3.917 3.917 3.867 0.050 RESID 24 (E): C 178.640 178.640 178.584 0.056 RESID 24 (E): CA 60.220 60.220 60.184 0.037 RESID 24 (E): CB 28.280 28.280 29.462 -1.182 RESID 24 (E): H 9.760 9.760 8.373 1.387 RESID 25 (N): N 120.570 120.570 117.486 3.084 RESID 25 (N): HA 4.525 4.525 4.507 0.018 RESID 25 (N): C 178.380 178.380 177.651 0.729 RESID 25 (N): CA 56.060 56.060 55.722 0.338 RESID 25 (N): CB 38.450 38.450 38.122 0.328 RESID 25 (N): H 7.920 7.920 7.650 0.270 RESID 26 (V): N 121.710 121.710 120.776 0.934 RESID 26 (V): HA 3.397 3.397 3.468 -0.071 RESID 26 (V): C 177.950 177.950 177.943 0.007 RESID 26 (V): CA 67.660 67.660 67.284 0.376 RESID 26 (V): CB 30.840 30.840 31.628 -0.787 RESID 26 (V): H 8.070 8.070 8.170 -0.100 RESID 27 (K): N 118.860 118.860 119.405 -0.545 RESID 27 (K): HA 4.580 4.580 4.114 0.466 RESID 27 (K): C 180.550 180.550 179.050 1.500 RESID 27 (K): CA 59.250 59.250 59.549 -0.299 RESID 27 (K): CB 33.730 33.730 32.375 1.355 RESID 27 (K): H 8.560 8.560 7.997 0.563 RESID 28 (A): N 123.440 123.440 121.735 1.705 RESID 28 (A): HA 4.160 4.160 4.383 -0.223 RESID 28 (A): C 180.300 180.300 179.504 0.796 RESID 28 (A): CA 55.370 55.370 54.794 0.576 RESID 28 (A): CB 17.710 17.710 18.550 -0.840 RESID 28 (A): H 8.060 8.060 8.512 -0.452 RESID 29 (K): N 119.940 119.940 117.469 2.471 RESID 29 (K): HA 4.207 4.207 4.136 0.071 RESID 29 (K): C 180.320 180.320 178.750 1.570 RESID 29 (K): CA 59.650 59.650 58.686 0.964 RESID 29 (K): CB 33.290 33.290 32.404 0.886 RESID 29 (K): H 7.850 7.850 8.088 -0.238 RESID 30 (I): N 121.080 121.080 121.026 0.054 RESID 30 (I): HA 3.507 3.507 3.780 -0.273 RESID 30 (I): C 178.310 178.310 177.062 1.248 RESID 30 (I): CA 66.150 66.150 64.174 1.976 RESID 30 (I): CB 36.800 36.800 38.143 -1.343 RESID 30 (I): H 8.280 8.280 7.636 0.644 RESID 31 (Q): N 123.490 123.490 121.825 1.665 RESID 31 (Q): HA 3.829 3.829 4.087 -0.258 RESID 31 (Q): C 178.890 178.890 178.333 0.557 RESID 31 (Q): CA 60.000 60.000 59.385 0.615 RESID 31 (Q): CB 27.720 27.720 28.486 -0.766 RESID 31 (Q): H 8.580 8.580 8.473 0.107 RESID 32 (D): N 119.360 119.360 118.288 1.072 RESID 32 (D): HA 4.354 4.354 4.439 -0.085 RESID 32 (D): C 177.250 177.250 177.938 -0.688 RESID 32 (D): CA 57.190 57.190 56.702 0.488 RESID 32 (D): CB 40.580 40.580 40.828 -0.247 RESID 32 (D): H 8.010 8.010 7.858 0.152 RESID 33 (K): N 115.130 115.130 117.521 -2.391 RESID 33 (K): HA 4.337 4.337 4.357 -0.020 RESID 33 (K): C 177.870 177.870 177.797 0.073 RESID 33 (K): CA 58.050 58.050 57.785 0.265 RESID 33 (K): CB 34.170 34.170 33.837 0.333 RESID 33 (K): H 7.430 7.430 7.735 -0.305 RESID 34 (E): N 113.870 113.870 115.969 -2.099 RESID 34 (E): HA 4.625 4.625 4.465 0.160 RESID 34 (E): C 177.840 177.840 177.277 0.563 RESID 34 (E): CA 55.170 55.170 56.397 -1.227 RESID 34 (E): CB 32.660 32.660 31.254 1.406 RESID 34 (E): H 8.740 8.740 8.308 0.432 RESID 35 (G): N 108.650 108.650 109.154 -0.504 RESID 35 (G): C 173.960 173.960 174.293 -0.333 RESID 35 (G): CA 46.080 46.080 45.769 0.311 RESID 35 (G): H 8.530 8.530 8.240 0.290 RESID 36 (I): N 119.880 119.880 122.712 -2.832 RESID 36 (I): HA 4.445 4.445 4.341 0.104 RESID 36 (I): C 173.590 173.590 174.247 -0.657 RESID 36 (I): CA 57.750 57.750 58.077 -0.327 RESID 36 (I): CB 40.580 40.580 38.396 2.184 RESID 36 (I): H 6.150 6.150 7.583 -1.433 RESID 37 (P): HA 4.634 4.634 4.802 -0.168 RESID 37 (P): C 176.940 176.940 175.981 0.959 RESID 37 (P): CA 61.660 61.660 60.916 0.744 RESID 37 (P): CB 31.850 31.850 30.963 0.887 RESID 38 (P): HA 4.117 4.117 4.166 -0.049 RESID 38 (P): C 178.320 178.320 178.474 -0.154 RESID 38 (P): CA 66.260 66.260 65.814 0.446 RESID 38 (P): CB 32.890 32.890 31.828 1.062 RESID 39 (D): N 113.380 113.380 117.507 -4.127 RESID 39 (D): HA 4.430 4.430 4.313 0.117 RESID 39 (D): C 177.090 177.090 178.345 -1.255 RESID 39 (D): CA 55.640 55.640 57.430 -1.790 RESID 39 (D): CB 39.540 39.540 40.390 -0.850 RESID 39 (D): H 8.550 8.550 8.789 -0.239 RESID 40 (Q): N 116.780 116.780 117.502 -0.722 RESID 40 (Q): HA 4.464 4.464 4.206 0.258 RESID 40 (Q): C 175.380 175.380 175.210 0.170 RESID 40 (Q): CA 55.640 55.640 56.761 -1.121 RESID 40 (Q): CB 30.140 30.140 29.480 0.660 RESID 40 (Q): H 7.820 7.820 7.797 0.023 RESID 41 (Q): N 117.720 117.720 118.648 -0.928 RESID 41 (Q): HA 4.244 4.244 4.640 -0.396 RESID 41 (Q): C 176.300 176.300 174.575 1.725 RESID 41 (Q): CA 56.470 56.470 55.350 1.120 RESID 41 (Q): CB 31.650 31.650 30.622 1.028 RESID 41 (Q): H 7.480 7.480 7.382 0.098 RESID 42 (R): N 122.680 122.680 124.171 -1.491 RESID 42 (R): HA 4.500 4.500 4.634 -0.134 RESID 42 (R): C 174.050 174.050 173.739 0.311 RESID 42 (R): CA 55.050 55.050 55.087 -0.036 RESID 42 (R): CB 31.750 31.750 32.804 -1.054 RESID 42 (R): H 8.530 8.530 8.389 0.141 RESID 43 (L): N 124.040 124.040 127.969 -3.929 RESID 43 (L): C 175.290 175.290 175.840 -0.550 RESID 43 (L): CA 52.980 52.980 54.268 -1.288 RESID 43 (L): CB 45.790 45.790 43.612 2.178 RESID 43 (L): H 8.820 8.820 8.812 0.008 RESID 44 (I): N 121.920 121.920 117.852 4.068 RESID 44 (I): HA 4.992 4.992 5.253 -0.261 RESID 44 (I): C 176.060 176.060 173.785 2.275 RESID 44 (I): CA 58.980 58.980 59.377 -0.397 RESID 44 (I): CB 41.420 41.420 42.106 -0.686 RESID 44 (I): H 9.030 9.030 8.394 0.636 RESID 45 (F): N 125.390 125.390 126.292 -0.902 RESID 45 (F): HA 5.045 5.045 4.917 0.128 RESID 45 (F): C 174.470 174.470 174.204 0.266 RESID 45 (F): CA 57.020 57.020 58.003 -0.983 RESID 45 (F): CB 43.760 43.760 42.836 0.924 RESID 45 (F): H 8.830 8.830 8.716 0.114 RESID 46 (A): N 132.200 132.200 128.900 3.300 RESID 46 (A): HA 3.690 3.690 3.485 0.205 RESID 46 (A): C 177.290 177.290 177.758 -0.468 RESID 46 (A): CA 52.540 52.540 52.676 -0.136 RESID 46 (A): CB 16.570 16.570 16.682 -0.112 RESID 46 (A): H 8.810 8.810 8.315 0.495 RESID 47 (G): N 102.340 102.340 103.658 -1.318 RESID 47 (G): C 173.810 173.810 174.308 -0.498 RESID 47 (G): CA 45.350 45.350 44.913 0.437 RESID 47 (G): H 8.130 8.130 8.346 -0.216 RESID 48 (K): N 121.570 121.570 121.792 -0.222 RESID 48 (K): HA 4.622 4.622 4.449 0.173 RESID 48 (K): C 174.700 174.700 175.694 -0.994 RESID 48 (K): CA 54.550 54.550 55.227 -0.678 RESID 48 (K): CB 34.530 34.530 33.407 1.123 RESID 48 (K): H 7.980 7.980 7.917 0.063 RESID 49 (Q): N 122.410 122.410 124.462 -2.052 RESID 49 (Q): HA 4.560 4.560 4.264 0.296 RESID 49 (Q): C 175.670 175.670 175.325 0.345 RESID 49 (Q): CA 55.740 55.740 56.019 -0.279 RESID 49 (Q): CB 29.000 29.000 29.568 -0.568 RESID 49 (Q): H 8.600 8.600 8.641 -0.041 RESID 50 (L): N 125.520 125.520 126.880 -1.360 RESID 50 (L): HA 4.090 4.090 4.016 0.074 RESID 50 (L): C 176.660 176.660 175.548 1.112 RESID 50 (L): CA 54.240 54.240 53.419 0.821 RESID 50 (L): CB 41.570 41.570 41.544 0.026 RESID 50 (L): H 8.530 8.530 8.394 0.136 RESID 51 (E): N 122.940 122.940 123.678 -0.738 RESID 51 (E): HA 4.488 4.488 4.509 -0.021 RESID 51 (E): C 175.870 175.870 176.670 -0.800 RESID 51 (E): CA 55.960 55.960 54.817 1.143 RESID 51 (E): CB 31.570 31.570 31.330 0.240 RESID 51 (E): H 8.400 8.400 8.427 -0.027 RESID 52 (D): N 120.030 120.030 121.514 -1.484 RESID 52 (D): HA 4.359 4.359 4.533 -0.174 RESID 52 (D): C 177.330 177.330 178.241 -0.911 RESID 52 (D): CA 56.960 56.960 57.350 -0.390 RESID 52 (D): CB 40.850 40.850 40.663 0.187 RESID 52 (D): H 8.160 8.160 8.780 -0.620 RESID 53 (G): N 106.660 106.660 105.892 0.768 RESID 53 (G): C 174.870 174.870 174.087 0.783 RESID 53 (G): CA 45.170 45.170 45.117 0.053 RESID 53 (G): H 9.390 9.390 8.580 0.810 RESID 54 (R): N 119.050 119.050 119.511 -0.461 RESID 54 (R): HA 4.695 4.695 4.594 0.101 RESID 54 (R): C 175.350 175.350 175.462 -0.112 RESID 54 (R): CA 54.390 54.390 53.612 0.778 RESID 54 (R): CB 32.650 32.650 32.945 -0.295 RESID 54 (R): H 7.460 7.460 7.241 0.219 RESID 55 (T): N 108.400 108.400 112.877 -4.477 RESID 55 (T): HA 5.240 5.240 4.797 0.443 RESID 55 (T): C 176.560 176.560 176.524 0.036 RESID 55 (T): CA 59.690 59.690 61.032 -1.342 RESID 55 (T): CB 72.260 72.260 70.712 1.548 RESID 55 (T): H 8.730 8.730 9.120 -0.390 RESID 56 (L): N 117.920 117.920 122.956 -5.036 RESID 56 (L): HA 4.060 4.060 3.996 0.064 RESID 56 (L): C 180.810 180.810 178.882 1.928 RESID 56 (L): CA 58.710 58.710 58.770 -0.060 RESID 56 (L): CB 40.370 40.370 41.049 -0.679 RESID 56 (L): H 8.140 8.140 9.144 -1.004 RESID 57 (S): N 113.330 113.330 113.143 0.187 RESID 57 (S): HA 4.370 4.370 4.273 0.097 RESID 57 (S): C 178.310 178.310 177.186 1.124 RESID 57 (S): CA 61.080 61.080 60.858 0.222 RESID 57 (S): CB 62.530 62.530 62.211 0.319 RESID 57 (S): H 8.470 8.470 7.931 0.539 RESID 58 (D): N 124.190 124.190 123.910 0.280 RESID 58 (D): HA 4.296 4.296 4.248 0.048 RESID 58 (D): C 177.400 177.400 177.033 0.367 RESID 58 (D): CA 57.180 57.180 56.792 0.388 RESID 58 (D): CB 40.100 40.100 40.172 -0.072 RESID 58 (D): H 7.930 7.930 7.872 0.058 RESID 59 (Y): N 115.510 115.510 115.572 -0.062 RESID 59 (Y): HA 4.670 4.670 4.653 0.017 RESID 59 (Y): C 174.700 174.700 174.434 0.266 RESID 59 (Y): CA 58.250 58.250 56.996 1.254 RESID 59 (Y): CB 40.070 40.070 38.061 2.009 RESID 59 (Y): H 7.250 7.250 7.257 -0.007 RESID 60 (N): N 115.900 115.900 115.760 0.140 RESID 60 (N): HA 4.355 4.355 4.391 -0.036 RESID 60 (N): C 174.340 174.340 174.424 -0.084 RESID 60 (N): CA 54.120 54.120 54.299 -0.179 RESID 60 (N): CB 37.410 37.410 36.441 0.969 RESID 60 (N): H 8.150 8.150 8.246 -0.096 RESID 61 (I): N 118.600 118.600 119.818 -1.218 RESID 61 (I): HA 3.393 3.393 3.880 -0.487 RESID 61 (I): C 174.610 174.610 175.180 -0.570 RESID 61 (I): CA 62.420 62.420 62.023 0.397 RESID 61 (I): CB 36.740 36.740 38.315 -1.575 RESID 61 (I): H 7.250 7.250 7.706 -0.456 RESID 62 (Q): N 124.740 124.740 124.763 -0.023 RESID 62 (Q): HA 4.506 4.506 4.707 -0.201 RESID 62 (Q): C 175.970 175.970 174.616 1.354 RESID 62 (Q): CA 53.660 53.660 53.818 -0.158 RESID 62 (Q): CB 31.650 31.650 32.678 -1.028 RESID 62 (Q): H 7.610 7.610 8.276 -0.666 RESID 63 (K): N 120.300 120.300 121.339 -1.039 RESID 63 (K): HA 4.001 4.001 3.806 0.195 RESID 63 (K): C 175.810 175.810 176.493 -0.683 RESID 63 (K): CA 57.790 57.790 58.298 -0.508 RESID 63 (K): CB 32.650 32.650 31.390 1.260 RESID 63 (K): H 8.490 8.490 8.750 -0.260 RESID 64 (E): N 113.950 113.950 115.927 -1.977 RESID 64 (E): HA 3.465 3.465 3.674 -0.209 RESID 64 (E): C 175.250 175.250 175.501 -0.251 RESID 64 (E): CA 57.890 57.890 57.639 0.251 RESID 64 (E): CB 25.900 25.900 28.525 -2.625 RESID 64 (E): H 9.280 9.280 8.761 0.519 RESID 65 (S): N 114.730 114.730 117.162 -2.432 RESID 65 (S): HA 4.640 4.640 4.244 0.396 RESID 65 (S): C 172.160 172.160 173.700 -1.540 RESID 65 (S): CA 60.890 60.890 60.385 0.505 RESID 65 (S): CB 64.910 64.910 63.431 1.478 RESID 65 (S): H 7.670 7.670 7.585 0.085 RESID 66 (T): N 117.110 117.110 120.302 -3.192 RESID 66 (T): HA 5.270 5.270 4.956 0.314 RESID 66 (T): C 173.950 173.950 173.994 -0.044 RESID 66 (T): CA 62.340 62.340 61.992 0.348 RESID 66 (T): CB 70.080 70.080 70.193 -0.113 RESID 66 (T): H 8.730 8.730 8.213 0.517 RESID 67 (L): N 127.110 127.110 125.822 1.288 RESID 67 (L): HA 5.060 5.060 4.644 0.416 RESID 67 (L): C 175.770 175.770 175.175 0.595 RESID 67 (L): CA 53.900 53.900 53.442 0.458 RESID 67 (L): CB 44.260 44.260 44.806 -0.546 RESID 67 (L): H 9.410 9.410 8.988 0.422 RESID 68 (H): N 118.380 118.380 119.354 -0.974 RESID 68 (H): HA 5.240 5.240 5.252 -0.012 RESID 68 (H): C 173.150 173.150 174.363 -1.213 RESID 68 (H): CA 55.000 55.000 54.041 0.959 RESID 68 (H): CB 30.530 30.530 31.474 -0.945 RESID 68 (H): H 9.230 9.230 8.336 0.894 RESID 69 (L): N 124.460 124.460 128.752 -4.292 RESID 69 (L): HA 5.190 5.190 4.591 0.599 RESID 69 (L): C 175.270 175.270 174.429 0.841 RESID 69 (L): CA 53.890 53.890 54.447 -0.557 RESID 69 (L): CB 44.380 44.380 43.666 0.714 RESID 69 (L): H 8.340 8.340 9.072 -0.732 RESID 70 (V): N 126.940 126.940 123.473 3.467 RESID 70 (V): HA 4.350 4.350 4.618 -0.268 RESID 70 (V): C 174.000 174.000 173.585 0.415 RESID 70 (V): CA 60.800 60.800 59.419 1.381 RESID 70 (V): CB 34.910 34.910 34.972 -0.062 RESID 70 (V): H 9.200 9.200 8.880 0.320 RESID 71 (L): N 123.130 123.130 123.359 -0.229 RESID 71 (L): HA 5.060 5.060 5.217 -0.157 RESID 71 (L): C 177.830 177.830 177.939 -0.109 RESID 71 (L): CA 53.940 53.940 53.143 0.797 RESID 71 (L): CB 42.850 42.850 44.415 -1.565 RESID 71 (L): H 8.120 8.120 8.363 -0.243 RESID 72 (R): N 123.490 123.490 122.523 0.967 RESID 72 (R): HA 4.301 4.301 4.378 -0.077 RESID 72 (R): C 175.350 175.350 176.819 -1.469 RESID 72 (R): CA 55.610 55.610 56.244 -0.634 RESID 72 (R): CB 31.350 31.350 28.499 2.851 RESID 72 (R): H 8.580 8.580 8.799 -0.219 N HA C CA CB H RESID 3 (I): -3.983 -0.136 -1.144 0.402 0.670 -0.100 RESID 4 (F): -1.535 0.084 -0.148 0.584 0.678 0.424 RESID 5 (V): -1.880 0.160 0.255 -0.847 0.476 -0.099 RESID 6 (K): -1.897 0.077 0.566 -0.035 0.013 -0.446 RESID 7 (T): -2.794 0.143 0.828 -0.741 0.129 -0.091 RESID 8 (L): -1.406 0.077 1.052 -0.296 -0.152 0.483 RESID 9 (T): -4.486 0.100 0.079 -0.193 0.393 0.015 RESID 10 (G): -1.616 ----- -0.365 0.150 ----- -0.346 RESID 11 (K): 0.311 0.232 0.245 -0.896 0.476 -0.449 RESID 12 (T): 0.563 -0.120 -0.156 1.117 0.076 0.271 RESID 13 (I): 3.909 -0.195 0.302 0.971 -0.122 0.425 RESID 14 (T): 0.592 -0.397 -0.590 -0.030 -0.106 0.331 RESID 15 (L): -3.247 0.062 -1.227 -0.979 3.108 -0.138 RESID 16 (E): -0.264 -0.261 -0.023 -0.866 -1.105 -0.492 RESID 17 (V): -0.216 -0.354 -0.664 -0.728 1.204 0.623 RESID 18 (E): -3.302 0.170 -0.085 0.401 -0.489 -0.284 RESID 19 (P): ----- -0.129 -1.928 0.285 -0.287 ----- RESID 20 (S): -6.375 0.082 0.111 -1.103 0.254 -0.910 RESID 21 (D): -0.725 -0.028 0.360 0.322 -0.954 0.407 RESID 22 (T): -4.427 0.073 0.656 -1.349 -0.115 -0.335 RESID 23 (I): -1.934 -0.166 1.254 -0.400 -1.839 -0.272 RESID 24 (E): -0.923 0.050 0.056 0.037 -1.182 1.387 RESID 25 (N): 3.084 0.018 0.729 0.338 0.328 0.270 RESID 26 (V): 0.934 -0.071 0.007 0.376 -0.787 -0.100 RESID 27 (K): -0.545 0.466 1.500 -0.299 1.355 0.563 RESID 28 (A): 1.705 -0.223 0.796 0.576 -0.840 -0.452 RESID 29 (K): 2.471 0.071 1.570 0.964 0.886 -0.238 RESID 30 (I): 0.054 -0.273 1.248 1.976 -1.343 0.644 RESID 31 (Q): 1.665 -0.258 0.557 0.615 -0.766 0.107 RESID 32 (D): 1.072 -0.085 -0.688 0.488 -0.247 0.152 RESID 33 (K): -2.391 -0.020 0.073 0.265 0.333 -0.305 RESID 34 (E): -2.099 0.160 0.563 -1.227 1.406 0.432 RESID 35 (G): -0.504 ----- -0.333 0.311 ----- 0.290 RESID 36 (I): -2.832 0.104 -0.657 -0.327 2.184 -1.433 RESID 37 (P): ----- -0.168 0.959 0.744 0.887 ----- RESID 38 (P): ----- -0.049 -0.154 0.446 1.062 ----- RESID 39 (D): -4.127 0.117 -1.255 -1.790 -0.850 -0.239 RESID 40 (Q): -0.722 0.258 0.170 -1.121 0.660 0.023 RESID 41 (Q): -0.928 -0.396 1.725 1.120 1.028 0.098 RESID 42 (R): -1.491 -0.134 0.311 -0.036 -1.054 0.141 RESID 43 (L): -3.929 ----- -0.550 -1.288 2.178 0.008 RESID 44 (I): 4.068 -0.261 2.275 -0.397 -0.686 0.636 RESID 45 (F): -0.902 0.128 0.266 -0.983 0.924 0.114 RESID 46 (A): 3.300 0.205 -0.468 -0.136 -0.112 0.495 RESID 47 (G): -1.318 ----- -0.498 0.437 ----- -0.216 RESID 48 (K): -0.222 0.173 -0.994 -0.678 1.123 0.063 RESID 49 (Q): -2.052 0.296 0.345 -0.279 -0.568 -0.041 RESID 50 (L): -1.360 0.074 1.112 0.821 0.026 0.136 RESID 51 (E): -0.738 -0.021 -0.800 1.143 0.240 -0.027 RESID 52 (D): -1.484 -0.174 -0.911 -0.390 0.187 -0.620 RESID 53 (G): 0.768 ----- 0.783 0.053 ----- 0.810 RESID 54 (R): -0.461 0.101 -0.112 0.778 -0.295 0.219 RESID 55 (T): -4.477 0.443 0.036 -1.342 1.548 -0.390 RESID 56 (L): -5.036 0.064 1.928 -0.060 -0.679 -1.004 RESID 57 (S): 0.187 0.097 1.124 0.222 0.319 0.539 RESID 58 (D): 0.280 0.048 0.367 0.388 -0.072 0.058 RESID 59 (Y): -0.062 0.017 0.266 1.254 2.009 -0.007 RESID 60 (N): 0.140 -0.036 -0.084 -0.179 0.969 -0.096 RESID 61 (I): -1.218 -0.487 -0.570 0.397 -1.575 -0.456 RESID 62 (Q): -0.023 -0.201 1.354 -0.158 -1.028 -0.666 RESID 63 (K): -1.039 0.195 -0.683 -0.508 1.260 -0.260 RESID 64 (E): -1.977 -0.209 -0.251 0.251 -2.625 0.519 RESID 65 (S): -2.432 0.396 -1.540 0.505 1.478 0.085 RESID 66 (T): -3.192 0.314 -0.044 0.348 -0.113 0.517 RESID 67 (L): 1.288 0.416 0.595 0.458 -0.546 0.422 RESID 68 (H): -0.974 -0.012 -1.213 0.959 -0.945 0.894 RESID 69 (L): -4.292 0.599 0.841 -0.557 0.714 -0.732 RESID 70 (V): 3.467 -0.268 0.415 1.381 -0.062 0.320 RESID 71 (L): -0.229 -0.157 -0.109 0.797 -1.565 -0.243 RESID 72 (R): 0.967 -0.077 -1.469 -0.634 2.851 -0.219 DATA CS_STAT_INFO N RMS: 2.386 ppm Count: 68 Average Difference: 0.893 +/- 2.229 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 74 Average Difference: -0.051 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.868 ppm Count: 71 Average Difference: -0.128 +/- 0.865 ppm DATA CS_STAT_INFO CA RMS: 0.753 ppm Count: 71 Average Difference: -0.027 +/- 0.758 ppm DATA CS_STAT_INFO CB RMS: 1.102 ppm Count: 67 Average Difference: -0.165 +/- 1.098 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 68 Average Difference: -0.026 +/- 0.479 ppm ############################################################################ For conformer 185: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.480 2.740 RESID 2 (Q): HA 5.249 5.249 5.089 0.160 RESID 2 (Q): C 175.920 175.920 175.333 0.587 RESID 2 (Q): CA 55.080 55.080 55.443 -0.363 RESID 2 (Q): CB 30.760 30.760 29.561 1.199 RESID 2 (Q): H 8.900 8.900 8.310 0.590 RESID 3 (I): N 115.340 115.340 118.375 -3.035 RESID 3 (I): HA 4.213 4.213 4.618 -0.405 RESID 3 (I): C 172.450 172.450 173.758 -1.308 RESID 3 (I): CA 59.570 59.570 58.914 0.656 RESID 3 (I): CB 42.210 42.210 42.089 0.121 RESID 3 (I): H 8.320 8.320 8.270 0.050 RESID 4 (F): N 118.110 118.110 118.225 -0.115 RESID 4 (F): HA 5.630 5.630 5.330 0.300 RESID 4 (F): C 175.320 175.320 174.798 0.522 RESID 4 (F): CA 55.210 55.210 55.996 -0.786 RESID 4 (F): CB 41.480 41.480 41.830 -0.350 RESID 4 (F): H 8.610 8.610 8.108 0.502 RESID 5 (V): N 121.000 121.000 122.594 -1.594 RESID 5 (V): HA 4.725 4.725 5.100 -0.375 RESID 5 (V): C 174.870 174.870 175.028 -0.158 RESID 5 (V): CA 60.620 60.620 60.750 -0.130 RESID 5 (V): CB 34.230 34.230 34.473 -0.243 RESID 5 (V): H 9.300 9.300 9.321 -0.021 RESID 6 (K): N 127.520 127.520 128.404 -0.884 RESID 6 (K): HA 5.367 5.367 4.921 0.446 RESID 6 (K): C 177.140 177.140 176.538 0.602 RESID 6 (K): CA 54.520 54.520 54.748 -0.228 RESID 6 (K): CB 35.050 35.050 34.403 0.647 RESID 6 (K): H 8.820 8.820 8.987 -0.167 RESID 7 (T): N 115.400 115.400 118.433 -3.033 RESID 7 (T): HA 4.970 4.970 4.379 0.591 RESID 7 (T): C 176.910 176.910 176.050 0.860 RESID 7 (T): CA 60.470 60.470 61.532 -1.062 RESID 7 (T): CB 70.630 70.630 69.996 0.634 RESID 7 (T): H 8.730 8.730 8.681 0.049 RESID 8 (L): N 121.330 121.330 122.444 -1.114 RESID 8 (L): HA 4.310 4.310 4.452 -0.142 RESID 8 (L): C 178.800 178.800 177.052 1.748 RESID 8 (L): CA 57.580 57.580 57.058 0.522 RESID 8 (L): CB 41.970 41.970 42.541 -0.571 RESID 8 (L): H 9.100 9.100 8.304 0.796 RESID 9 (T): N 105.590 105.590 108.115 -2.525 RESID 9 (T): HA 4.428 4.428 4.393 0.035 RESID 9 (T): C 175.520 175.520 175.313 0.207 RESID 9 (T): CA 61.400 61.400 61.408 -0.008 RESID 9 (T): CB 69.140 69.140 68.212 0.928 RESID 9 (T): H 7.630 7.630 7.649 -0.019 RESID 10 (G): N 108.890 108.890 111.076 -2.186 RESID 10 (G): C 174.070 174.070 173.806 0.264 RESID 10 (G): CA 45.460 45.460 45.115 0.345 RESID 10 (G): H 7.810 7.810 7.820 -0.010 RESID 11 (K): N 121.600 121.600 121.216 0.384 RESID 11 (K): HA 4.361 4.361 4.596 -0.235 RESID 11 (K): C 175.940 175.940 175.428 0.512 RESID 11 (K): CA 56.280 56.280 55.257 1.023 RESID 11 (K): CB 33.200 33.200 34.336 -1.136 RESID 11 (K): H 7.280 7.280 7.865 -0.585 RESID 12 (T): N 120.440 120.440 118.384 2.056 RESID 12 (T): HA 5.046 5.046 5.388 -0.342 RESID 12 (T): C 174.320 174.320 174.301 0.019 RESID 12 (T): CA 62.390 62.390 61.502 0.888 RESID 12 (T): CB 69.910 69.910 69.814 0.096 RESID 12 (T): H 8.650 8.650 8.328 0.322 RESID 13 (I): N 127.110 127.110 123.080 4.030 RESID 13 (I): HA 4.544 4.544 4.766 -0.222 RESID 13 (I): C 175.220 175.220 174.397 0.823 RESID 13 (I): CA 59.980 59.980 59.613 0.367 RESID 13 (I): CB 40.950 40.950 40.823 0.127 RESID 13 (I): H 9.450 9.450 9.157 0.293 RESID 14 (T): N 121.520 121.520 124.257 -2.737 RESID 14 (T): HA 4.964 4.964 4.912 0.052 RESID 14 (T): C 173.790 173.790 174.135 -0.345 RESID 14 (T): CA 61.940 61.940 62.290 -0.350 RESID 14 (T): CB 69.650 69.650 69.518 0.132 RESID 14 (T): H 8.710 8.710 8.655 0.055 RESID 15 (L): N 124.800 124.800 125.587 -0.787 RESID 15 (L): HA 4.780 4.780 4.727 0.053 RESID 15 (L): C 174.670 174.670 174.716 -0.046 RESID 15 (L): CA 52.830 52.830 53.479 -0.649 RESID 15 (L): CB 47.070 47.070 45.798 1.272 RESID 15 (L): H 8.710 8.710 8.199 0.511 RESID 16 (E): N 122.160 122.160 122.135 0.025 RESID 16 (E): HA 4.917 4.917 5.302 -0.385 RESID 16 (E): C 175.860 175.860 176.220 -0.360 RESID 16 (E): CA 54.820 54.820 53.807 1.012 RESID 16 (E): CB 29.450 29.450 29.372 0.078 RESID 16 (E): H 8.140 8.140 8.551 -0.411 RESID 17 (V): N 117.210 117.210 119.936 -2.726 RESID 17 (V): HA 4.714 4.714 4.773 -0.059 RESID 17 (V): C 174.160 174.160 174.970 -0.810 RESID 17 (V): CA 58.430 58.430 59.708 -1.278 RESID 17 (V): CB 36.400 36.400 35.583 0.817 RESID 17 (V): H 8.900 8.900 8.240 0.660 RESID 18 (E): N 118.990 118.990 120.650 -1.660 RESID 18 (E): HA 5.079 5.079 4.760 0.319 RESID 18 (E): C 176.160 176.160 175.400 0.760 RESID 18 (E): CA 52.720 52.720 52.833 -0.113 RESID 18 (E): CB 30.310 30.310 30.687 -0.377 RESID 18 (E): H 8.640 8.640 8.440 0.200 RESID 19 (P): HA 4.141 4.141 4.203 -0.062 RESID 19 (P): C 175.310 175.310 177.772 -2.462 RESID 19 (P): CA 65.470 65.470 65.693 -0.223 RESID 19 (P): CB 31.950 31.950 31.895 0.055 RESID 20 (S): N 103.400 103.400 110.571 -7.171 RESID 20 (S): HA 4.370 4.370 4.262 0.108 RESID 20 (S): C 174.660 174.660 174.555 0.105 RESID 20 (S): CA 57.400 57.400 58.761 -1.361 RESID 20 (S): CB 63.370 63.370 62.739 0.631 RESID 20 (S): H 7.040 7.040 8.027 -0.987 RESID 21 (D): N 123.480 123.480 123.941 -0.461 RESID 21 (D): HA 4.695 4.695 4.693 0.002 RESID 21 (D): C 176.360 176.360 175.873 0.487 RESID 21 (D): CA 55.700 55.700 55.285 0.415 RESID 21 (D): CB 40.800 40.800 41.242 -0.442 RESID 21 (D): H 8.030 8.030 7.978 0.052 RESID 22 (T): N 108.800 108.800 112.256 -3.456 RESID 22 (T): HA 4.920 4.920 4.969 -0.049 RESID 22 (T): C 176.750 176.750 176.232 0.518 RESID 22 (T): CA 59.690 59.690 60.856 -1.166 RESID 22 (T): CB 71.200 71.200 70.547 0.653 RESID 22 (T): H 7.900 7.900 8.204 -0.304 RESID 23 (I): N 121.190 121.190 122.006 -0.816 RESID 23 (I): HA 3.657 3.657 3.811 -0.154 RESID 23 (I): C 179.040 179.040 177.600 1.440 RESID 23 (I): CA 62.260 62.260 62.672 -0.412 RESID 23 (I): CB 34.350 34.350 36.346 -1.996 RESID 23 (I): H 8.560 8.560 8.446 0.114 RESID 24 (E): N 120.830 120.830 121.427 -0.597 RESID 24 (E): HA 3.917 3.917 3.825 0.092 RESID 24 (E): C 178.640 178.640 178.350 0.290 RESID 24 (E): CA 60.220 60.220 60.379 -0.159 RESID 24 (E): CB 28.280 28.280 29.366 -1.086 RESID 24 (E): H 9.760 9.760 8.625 1.135 RESID 25 (N): N 120.570 120.570 117.802 2.768 RESID 25 (N): HA 4.525 4.525 4.506 0.019 RESID 25 (N): C 178.380 178.380 177.840 0.540 RESID 25 (N): CA 56.060 56.060 56.094 -0.034 RESID 25 (N): CB 38.450 38.450 38.670 -0.220 RESID 25 (N): H 7.920 7.920 7.531 0.389 RESID 26 (V): N 121.710 121.710 120.627 1.083 RESID 26 (V): HA 3.397 3.397 3.516 -0.119 RESID 26 (V): C 177.950 177.950 177.990 -0.040 RESID 26 (V): CA 67.660 67.660 66.710 0.951 RESID 26 (V): CB 30.840 30.840 31.529 -0.689 RESID 26 (V): H 8.070 8.070 8.034 0.036 RESID 27 (K): N 118.860 118.860 119.059 -0.199 RESID 27 (K): HA 4.580 4.580 4.228 0.352 RESID 27 (K): C 180.550 180.550 178.957 1.593 RESID 27 (K): CA 59.250 59.250 59.302 -0.052 RESID 27 (K): CB 33.730 33.730 32.188 1.542 RESID 27 (K): H 8.560 8.560 8.470 0.090 RESID 28 (A): N 123.440 123.440 122.594 0.846 RESID 28 (A): HA 4.160 4.160 4.088 0.072 RESID 28 (A): C 180.300 180.300 178.860 1.440 RESID 28 (A): CA 55.370 55.370 54.917 0.452 RESID 28 (A): CB 17.710 17.710 18.459 -0.749 RESID 28 (A): H 8.060 8.060 8.252 -0.192 RESID 29 (K): N 119.940 119.940 119.627 0.313 RESID 29 (K): HA 4.207 4.207 4.063 0.144 RESID 29 (K): C 180.320 180.320 179.153 1.167 RESID 29 (K): CA 59.650 59.650 59.349 0.301 RESID 29 (K): CB 33.290 33.290 32.413 0.877 RESID 29 (K): H 7.850 7.850 8.019 -0.169 RESID 30 (I): N 121.080 121.080 120.740 0.340 RESID 30 (I): HA 3.507 3.507 3.599 -0.092 RESID 30 (I): C 178.310 178.310 177.173 1.137 RESID 30 (I): CA 66.150 66.150 65.303 0.847 RESID 30 (I): CB 36.800 36.800 37.787 -0.987 RESID 30 (I): H 8.280 8.280 8.052 0.228 RESID 31 (Q): N 123.490 123.490 120.525 2.965 RESID 31 (Q): HA 3.829 3.829 4.079 -0.250 RESID 31 (Q): C 178.890 178.890 178.452 0.438 RESID 31 (Q): CA 60.000 60.000 59.016 0.984 RESID 31 (Q): CB 27.720 27.720 28.555 -0.835 RESID 31 (Q): H 8.580 8.580 7.730 0.850 RESID 32 (D): N 119.360 119.360 119.939 -0.579 RESID 32 (D): HA 4.354 4.354 4.391 -0.037 RESID 32 (D): C 177.250 177.250 177.897 -0.647 RESID 32 (D): CA 57.190 57.190 56.861 0.329 RESID 32 (D): CB 40.580 40.580 40.735 -0.155 RESID 32 (D): H 8.010 8.010 8.049 -0.039 RESID 33 (K): N 115.130 115.130 118.960 -3.830 RESID 33 (K): HA 4.337 4.337 4.154 0.183 RESID 33 (K): C 177.870 177.870 178.345 -0.475 RESID 33 (K): CA 58.050 58.050 58.291 -0.241 RESID 33 (K): CB 34.170 34.170 32.758 1.412 RESID 33 (K): H 7.430 7.430 7.630 -0.200 RESID 34 (E): N 113.870 113.870 115.076 -1.206 RESID 34 (E): HA 4.625 4.625 4.454 0.171 RESID 34 (E): C 177.840 177.840 177.517 0.323 RESID 34 (E): CA 55.170 55.170 55.879 -0.709 RESID 34 (E): CB 32.660 32.660 30.256 2.404 RESID 34 (E): H 8.740 8.740 8.169 0.571 RESID 35 (G): N 108.650 108.650 108.752 -0.102 RESID 35 (G): C 173.960 173.960 174.014 -0.054 RESID 35 (G): CA 46.080 46.080 45.717 0.363 RESID 35 (G): H 8.530 8.530 8.151 0.379 RESID 36 (I): N 119.880 119.880 122.568 -2.688 RESID 36 (I): HA 4.445 4.445 4.405 0.040 RESID 36 (I): C 173.590 173.590 174.325 -0.735 RESID 36 (I): CA 57.750 57.750 57.519 0.231 RESID 36 (I): CB 40.580 40.580 39.699 0.881 RESID 36 (I): H 6.150 6.150 7.633 -1.483 RESID 37 (P): HA 4.634 4.634 5.089 -0.455 RESID 37 (P): C 176.940 176.940 176.327 0.613 RESID 37 (P): CA 61.660 61.660 61.065 0.595 RESID 37 (P): CB 31.850 31.850 31.170 0.680 RESID 38 (P): HA 4.117 4.117 4.153 -0.036 RESID 38 (P): C 178.320 178.320 178.531 -0.211 RESID 38 (P): CA 66.260 66.260 65.955 0.305 RESID 38 (P): CB 32.890 32.890 31.759 1.131 RESID 39 (D): N 113.380 113.380 114.863 -1.483 RESID 39 (D): HA 4.430 4.430 4.362 0.068 RESID 39 (D): C 177.090 177.090 177.469 -0.379 RESID 39 (D): CA 55.640 55.640 56.685 -1.045 RESID 39 (D): CB 39.540 39.540 40.298 -0.758 RESID 39 (D): H 8.550 8.550 8.810 -0.260 RESID 40 (Q): N 116.780 116.780 116.254 0.526 RESID 40 (Q): HA 4.464 4.464 4.304 0.160 RESID 40 (Q): C 175.380 175.380 176.144 -0.764 RESID 40 (Q): CA 55.640 55.640 55.649 -0.009 RESID 40 (Q): CB 30.140 30.140 29.010 1.130 RESID 40 (Q): H 7.820 7.820 7.777 0.043 RESID 41 (Q): N 117.720 117.720 119.138 -1.418 RESID 41 (Q): HA 4.244 4.244 4.616 -0.372 RESID 41 (Q): C 176.300 176.300 175.027 1.273 RESID 41 (Q): CA 56.470 56.470 55.918 0.552 RESID 41 (Q): CB 31.650 31.650 30.556 1.094 RESID 41 (Q): H 7.480 7.480 7.802 -0.322 RESID 42 (R): N 122.680 122.680 121.765 0.915 RESID 42 (R): HA 4.500 4.500 4.750 -0.250 RESID 42 (R): C 174.050 174.050 174.394 -0.344 RESID 42 (R): CA 55.050 55.050 53.381 1.669 RESID 42 (R): CB 31.750 31.750 33.702 -1.952 RESID 42 (R): H 8.530 8.530 8.654 -0.124 RESID 43 (L): N 124.040 124.040 122.809 1.231 RESID 43 (L): C 175.290 175.290 175.326 -0.036 RESID 43 (L): CA 52.980 52.980 53.657 -0.677 RESID 43 (L): CB 45.790 45.790 45.609 0.181 RESID 43 (L): H 8.820 8.820 8.729 0.091 RESID 44 (I): N 121.920 121.920 121.157 0.763 RESID 44 (I): HA 4.992 4.992 5.168 -0.176 RESID 44 (I): C 176.060 176.060 174.429 1.631 RESID 44 (I): CA 58.980 58.980 59.476 -0.496 RESID 44 (I): CB 41.420 41.420 39.775 1.645 RESID 44 (I): H 9.030 9.030 9.074 -0.044 RESID 45 (F): N 125.390 125.390 128.023 -2.633 RESID 45 (F): HA 5.045 5.045 4.967 0.078 RESID 45 (F): C 174.470 174.470 174.504 -0.034 RESID 45 (F): CA 57.020 57.020 56.041 0.979 RESID 45 (F): CB 43.760 43.760 42.304 1.456 RESID 45 (F): H 8.830 8.830 9.098 -0.268 RESID 46 (A): N 132.200 132.200 130.585 1.615 RESID 46 (A): HA 3.690 3.690 3.723 -0.033 RESID 46 (A): C 177.290 177.290 177.813 -0.523 RESID 46 (A): CA 52.540 52.540 52.062 0.478 RESID 46 (A): CB 16.570 16.570 16.383 0.187 RESID 46 (A): H 8.810 8.810 8.868 -0.058 RESID 47 (G): N 102.340 102.340 104.621 -2.281 RESID 47 (G): C 173.810 173.810 174.306 -0.496 RESID 47 (G): CA 45.350 45.350 45.100 0.250 RESID 47 (G): H 8.130 8.130 8.614 -0.484 RESID 48 (K): N 121.570 121.570 121.058 0.512 RESID 48 (K): HA 4.622 4.622 4.609 0.013 RESID 48 (K): C 174.700 174.700 175.071 -0.371 RESID 48 (K): CA 54.550 54.550 55.073 -0.523 RESID 48 (K): CB 34.530 34.530 34.543 -0.013 RESID 48 (K): H 7.980 7.980 7.795 0.185 RESID 49 (Q): N 122.410 122.410 123.669 -1.259 RESID 49 (Q): HA 4.560 4.560 4.685 -0.125 RESID 49 (Q): C 175.670 175.670 175.992 -0.322 RESID 49 (Q): CA 55.740 55.740 55.652 0.088 RESID 49 (Q): CB 29.000 29.000 29.603 -0.603 RESID 49 (Q): H 8.600 8.600 8.571 0.029 RESID 50 (L): N 125.520 125.520 129.957 -4.437 RESID 50 (L): HA 4.090 4.090 4.307 -0.217 RESID 50 (L): C 176.660 176.660 176.293 0.367 RESID 50 (L): CA 54.240 54.240 54.484 -0.244 RESID 50 (L): CB 41.570 41.570 41.285 0.284 RESID 50 (L): H 8.530 8.530 8.595 -0.065 RESID 51 (E): N 122.940 122.940 124.395 -1.455 RESID 51 (E): HA 4.488 4.488 4.493 -0.005 RESID 51 (E): C 175.870 175.870 177.093 -1.223 RESID 51 (E): CA 55.960 55.960 55.602 0.358 RESID 51 (E): CB 31.570 31.570 31.851 -0.281 RESID 51 (E): H 8.400 8.400 8.108 0.292 RESID 52 (D): N 120.030 120.030 122.940 -2.910 RESID 52 (D): HA 4.359 4.359 4.470 -0.111 RESID 52 (D): C 177.330 177.330 177.905 -0.575 RESID 52 (D): CA 56.960 56.960 57.317 -0.357 RESID 52 (D): CB 40.850 40.850 40.635 0.215 RESID 52 (D): H 8.160 8.160 8.829 -0.669 RESID 53 (G): N 106.660 106.660 105.313 1.347 RESID 53 (G): C 174.870 174.870 174.156 0.714 RESID 53 (G): CA 45.170 45.170 44.666 0.504 RESID 53 (G): H 9.390 9.390 8.442 0.948 RESID 54 (R): N 119.050 119.050 121.327 -2.277 RESID 54 (R): HA 4.695 4.695 4.651 0.044 RESID 54 (R): C 175.350 175.350 175.584 -0.234 RESID 54 (R): CA 54.390 54.390 54.806 -0.416 RESID 54 (R): CB 32.650 32.650 32.981 -0.331 RESID 54 (R): H 7.460 7.460 7.469 -0.009 RESID 55 (T): N 108.400 108.400 112.425 -4.025 RESID 55 (T): HA 5.240 5.240 5.071 0.169 RESID 55 (T): C 176.560 176.560 176.454 0.106 RESID 55 (T): CA 59.690 59.690 60.643 -0.953 RESID 55 (T): CB 72.260 72.260 70.806 1.454 RESID 55 (T): H 8.730 8.730 8.709 0.021 RESID 56 (L): N 117.920 117.920 123.087 -5.167 RESID 56 (L): HA 4.060 4.060 3.964 0.096 RESID 56 (L): C 180.810 180.810 178.875 1.935 RESID 56 (L): CA 58.710 58.710 58.297 0.412 RESID 56 (L): CB 40.370 40.370 41.362 -0.992 RESID 56 (L): H 8.140 8.140 8.535 -0.395 RESID 57 (S): N 113.330 113.330 115.409 -2.079 RESID 57 (S): HA 4.370 4.370 4.074 0.296 RESID 57 (S): C 178.310 178.310 176.673 1.637 RESID 57 (S): CA 61.080 61.080 62.411 -1.331 RESID 57 (S): CB 62.530 62.530 62.814 -0.284 RESID 57 (S): H 8.470 8.470 8.222 0.248 RESID 58 (D): N 124.190 124.190 121.065 3.125 RESID 58 (D): HA 4.296 4.296 4.336 -0.040 RESID 58 (D): C 177.400 177.400 176.853 0.547 RESID 58 (D): CA 57.180 57.180 56.698 0.482 RESID 58 (D): CB 40.100 40.100 40.553 -0.453 RESID 58 (D): H 7.930 7.930 7.770 0.160 RESID 59 (Y): N 115.510 115.510 115.656 -0.146 RESID 59 (Y): HA 4.670 4.670 4.637 0.033 RESID 59 (Y): C 174.700 174.700 175.091 -0.391 RESID 59 (Y): CA 58.250 58.250 57.518 0.732 RESID 59 (Y): CB 40.070 40.070 38.857 1.213 RESID 59 (Y): H 7.250 7.250 7.166 0.084 RESID 60 (N): N 115.900 115.900 117.598 -1.698 RESID 60 (N): HA 4.355 4.355 4.427 -0.072 RESID 60 (N): C 174.340 174.340 174.808 -0.468 RESID 60 (N): CA 54.120 54.120 54.292 -0.172 RESID 60 (N): CB 37.410 37.410 36.999 0.410 RESID 60 (N): H 8.150 8.150 8.314 -0.164 RESID 61 (I): N 118.600 118.600 119.200 -0.600 RESID 61 (I): HA 3.393 3.393 3.890 -0.497 RESID 61 (I): C 174.610 174.610 175.064 -0.454 RESID 61 (I): CA 62.420 62.420 61.832 0.588 RESID 61 (I): CB 36.740 36.740 38.390 -1.650 RESID 61 (I): H 7.250 7.250 7.477 -0.227 RESID 62 (Q): N 124.740 124.740 124.463 0.277 RESID 62 (Q): HA 4.506 4.506 4.681 -0.175 RESID 62 (Q): C 175.970 175.970 175.334 0.636 RESID 62 (Q): CA 53.660 53.660 53.678 -0.018 RESID 62 (Q): CB 31.650 31.650 31.188 0.463 RESID 62 (Q): H 7.610 7.610 8.182 -0.572 RESID 63 (K): N 120.300 120.300 122.874 -2.574 RESID 63 (K): HA 4.001 4.001 3.742 0.259 RESID 63 (K): C 175.810 175.810 176.913 -1.103 RESID 63 (K): CA 57.790 57.790 58.567 -0.777 RESID 63 (K): CB 32.650 32.650 32.069 0.581 RESID 63 (K): H 8.490 8.490 8.556 -0.066 RESID 64 (E): N 113.950 113.950 119.177 -5.227 RESID 64 (E): HA 3.465 3.465 3.623 -0.158 RESID 64 (E): C 175.250 175.250 175.769 -0.519 RESID 64 (E): CA 57.890 57.890 58.001 -0.111 RESID 64 (E): CB 25.900 25.900 28.961 -3.061 RESID 64 (E): H 9.280 9.280 8.732 0.548 RESID 65 (S): N 114.730 114.730 115.904 -1.174 RESID 65 (S): HA 4.640 4.640 4.465 0.175 RESID 65 (S): C 172.160 172.160 173.670 -1.510 RESID 65 (S): CA 60.890 60.890 61.054 -0.164 RESID 65 (S): CB 64.910 64.910 63.938 0.972 RESID 65 (S): H 7.670 7.670 7.665 0.005 RESID 66 (T): N 117.110 117.110 117.941 -0.831 RESID 66 (T): HA 5.270 5.270 5.348 -0.078 RESID 66 (T): C 173.950 173.950 174.130 -0.180 RESID 66 (T): CA 62.340 62.340 61.916 0.424 RESID 66 (T): CB 70.080 70.080 70.329 -0.249 RESID 66 (T): H 8.730 8.730 8.214 0.516 RESID 67 (L): N 127.110 127.110 127.115 -0.005 RESID 67 (L): HA 5.060 5.060 5.173 -0.113 RESID 67 (L): C 175.770 175.770 175.273 0.497 RESID 67 (L): CA 53.900 53.900 53.827 0.073 RESID 67 (L): CB 44.260 44.260 44.424 -0.164 RESID 67 (L): H 9.410 9.410 9.062 0.348 RESID 68 (H): N 118.380 118.380 121.200 -2.820 RESID 68 (H): HA 5.240 5.240 5.237 0.003 RESID 68 (H): C 173.150 173.150 173.472 -0.322 RESID 68 (H): CA 55.000 55.000 54.414 0.586 RESID 68 (H): CB 30.530 30.530 33.271 -2.741 RESID 68 (H): H 9.230 9.230 9.081 0.149 RESID 69 (L): N 124.460 124.460 128.697 -4.237 RESID 69 (L): HA 5.190 5.190 4.835 0.355 RESID 69 (L): C 175.270 175.270 174.373 0.897 RESID 69 (L): CA 53.890 53.890 53.405 0.485 RESID 69 (L): CB 44.380 44.380 43.681 0.699 RESID 69 (L): H 8.340 8.340 7.893 0.447 RESID 70 (V): N 126.940 126.940 128.332 -1.392 RESID 70 (V): HA 4.350 4.350 4.393 -0.043 RESID 70 (V): C 174.000 174.000 174.506 -0.506 RESID 70 (V): CA 60.800 60.800 61.890 -1.090 RESID 70 (V): CB 34.910 34.910 32.602 2.308 RESID 70 (V): H 9.200 9.200 9.009 0.191 RESID 71 (L): N 123.130 123.130 127.249 -4.119 RESID 71 (L): HA 5.060 5.060 4.793 0.267 RESID 71 (L): C 177.830 177.830 177.350 0.480 RESID 71 (L): CA 53.940 53.940 52.387 1.553 RESID 71 (L): CB 42.850 42.850 42.173 0.677 RESID 71 (L): H 8.120 8.120 8.544 -0.424 RESID 72 (R): N 123.490 123.490 124.570 -1.080 RESID 72 (R): HA 4.301 4.301 4.149 0.152 RESID 72 (R): C 175.350 175.350 175.249 0.101 RESID 72 (R): CA 55.610 55.610 57.144 -1.534 RESID 72 (R): CB 31.350 31.350 30.115 1.235 RESID 72 (R): H 8.580 8.580 8.379 0.201 N HA C CA CB H RESID 3 (I): -3.035 -0.405 -1.308 0.656 0.121 0.050 RESID 4 (F): -0.115 0.300 0.522 -0.786 -0.350 0.502 RESID 5 (V): -1.594 -0.375 -0.158 -0.130 -0.243 -0.021 RESID 6 (K): -0.884 0.446 0.602 -0.228 0.647 -0.167 RESID 7 (T): -3.033 0.591 0.860 -1.062 0.634 0.049 RESID 8 (L): -1.114 -0.142 1.748 0.522 -0.571 0.796 RESID 9 (T): -2.525 0.035 0.207 -0.008 0.928 -0.019 RESID 10 (G): -2.186 ----- 0.264 0.345 ----- -0.010 RESID 11 (K): 0.384 -0.235 0.512 1.023 -1.136 -0.585 RESID 12 (T): 2.056 -0.342 0.019 0.888 0.096 0.322 RESID 13 (I): 4.030 -0.222 0.823 0.367 0.127 0.293 RESID 14 (T): -2.737 0.052 -0.345 -0.350 0.132 0.055 RESID 15 (L): -0.787 0.053 -0.046 -0.649 1.272 0.511 RESID 16 (E): 0.025 -0.385 -0.360 1.012 0.078 -0.411 RESID 17 (V): -2.726 -0.059 -0.810 -1.278 0.817 0.660 RESID 18 (E): -1.660 0.319 0.760 -0.113 -0.377 0.200 RESID 19 (P): ----- -0.062 -2.462 -0.223 0.055 ----- RESID 20 (S): -7.171 0.108 0.105 -1.361 0.631 -0.987 RESID 21 (D): -0.461 0.002 0.487 0.415 -0.442 0.052 RESID 22 (T): -3.456 -0.049 0.518 -1.166 0.653 -0.304 RESID 23 (I): -0.816 -0.154 1.440 -0.412 -1.996 0.114 RESID 24 (E): -0.597 0.092 0.290 -0.159 -1.086 1.135 RESID 25 (N): 2.768 0.019 0.540 -0.034 -0.220 0.389 RESID 26 (V): 1.083 -0.119 -0.040 0.951 -0.689 0.036 RESID 27 (K): -0.199 0.352 1.593 -0.052 1.542 0.090 RESID 28 (A): 0.846 0.072 1.440 0.452 -0.749 -0.192 RESID 29 (K): 0.313 0.144 1.167 0.301 0.877 -0.169 RESID 30 (I): 0.340 -0.092 1.137 0.847 -0.987 0.228 RESID 31 (Q): 2.965 -0.250 0.438 0.984 -0.835 0.850 RESID 32 (D): -0.579 -0.037 -0.647 0.329 -0.155 -0.039 RESID 33 (K): -3.830 0.183 -0.475 -0.241 1.412 -0.200 RESID 34 (E): -1.206 0.171 0.323 -0.709 2.404 0.571 RESID 35 (G): -0.102 ----- -0.054 0.363 ----- 0.379 RESID 36 (I): -2.688 0.040 -0.735 0.231 0.881 -1.483 RESID 37 (P): ----- -0.455 0.613 0.595 0.680 ----- RESID 38 (P): ----- -0.036 -0.211 0.305 1.131 ----- RESID 39 (D): -1.483 0.068 -0.379 -1.045 -0.758 -0.260 RESID 40 (Q): 0.526 0.160 -0.764 -0.009 1.130 0.043 RESID 41 (Q): -1.418 -0.372 1.273 0.552 1.094 -0.322 RESID 42 (R): 0.915 -0.250 -0.344 1.669 -1.952 -0.124 RESID 43 (L): 1.231 ----- -0.036 -0.677 0.181 0.091 RESID 44 (I): 0.763 -0.176 1.631 -0.496 1.645 -0.044 RESID 45 (F): -2.633 0.078 -0.034 0.979 1.456 -0.268 RESID 46 (A): 1.615 -0.033 -0.523 0.478 0.187 -0.058 RESID 47 (G): -2.281 ----- -0.496 0.250 ----- -0.484 RESID 48 (K): 0.512 0.013 -0.371 -0.523 -0.013 0.185 RESID 49 (Q): -1.259 -0.125 -0.322 0.088 -0.603 0.029 RESID 50 (L): -4.437 -0.217 0.367 -0.244 0.284 -0.065 RESID 51 (E): -1.455 -0.005 -1.223 0.358 -0.281 0.292 RESID 52 (D): -2.910 -0.111 -0.575 -0.357 0.215 -0.669 RESID 53 (G): 1.347 ----- 0.714 0.504 ----- 0.948 RESID 54 (R): -2.277 0.044 -0.234 -0.416 -0.331 -0.009 RESID 55 (T): -4.025 0.169 0.106 -0.953 1.454 0.021 RESID 56 (L): -5.167 0.096 1.935 0.412 -0.992 -0.395 RESID 57 (S): -2.079 0.296 1.637 -1.331 -0.284 0.248 RESID 58 (D): 3.125 -0.040 0.547 0.482 -0.453 0.160 RESID 59 (Y): -0.146 0.033 -0.391 0.732 1.213 0.084 RESID 60 (N): -1.698 -0.072 -0.468 -0.172 0.410 -0.164 RESID 61 (I): -0.600 -0.497 -0.454 0.588 -1.650 -0.227 RESID 62 (Q): 0.277 -0.175 0.636 -0.018 0.463 -0.572 RESID 63 (K): -2.574 0.259 -1.103 -0.777 0.581 -0.066 RESID 64 (E): -5.227 -0.158 -0.519 -0.111 -3.061 0.548 RESID 65 (S): -1.174 0.175 -1.510 -0.164 0.972 0.005 RESID 66 (T): -0.831 -0.078 -0.180 0.424 -0.249 0.516 RESID 67 (L): -0.005 -0.113 0.497 0.073 -0.164 0.348 RESID 68 (H): -2.820 0.003 -0.322 0.586 -2.741 0.149 RESID 69 (L): -4.237 0.355 0.897 0.485 0.699 0.447 RESID 70 (V): -1.392 -0.043 -0.506 -1.090 2.308 0.191 RESID 71 (L): -4.119 0.267 0.480 1.553 0.677 -0.424 RESID 72 (R): -1.080 0.152 0.101 -1.534 1.235 0.201 DATA CS_STAT_INFO N RMS: 2.398 ppm Count: 68 Average Difference: 1.073 +/- 2.161 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 74 Average Difference: -0.027 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.829 ppm Count: 71 Average Difference: -0.133 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 0.695 ppm Count: 71 Average Difference: -0.022 +/- 0.699 ppm DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 67 Average Difference: -0.137 +/- 1.066 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 68 Average Difference: -0.054 +/- 0.430 ppm ############################################################################ For conformer 186: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.894 3.326 RESID 2 (Q): HA 5.249 5.249 5.169 0.080 RESID 2 (Q): C 175.920 175.920 175.881 0.039 RESID 2 (Q): CA 55.080 55.080 54.989 0.091 RESID 2 (Q): CB 30.760 30.760 29.566 1.194 RESID 2 (Q): H 8.900 8.900 8.369 0.531 RESID 3 (I): N 115.340 115.340 117.994 -2.654 RESID 3 (I): HA 4.213 4.213 4.900 -0.687 RESID 3 (I): C 172.450 172.450 174.065 -1.615 RESID 3 (I): CA 59.570 59.570 58.914 0.656 RESID 3 (I): CB 42.210 42.210 41.539 0.671 RESID 3 (I): H 8.320 8.320 8.385 -0.065 RESID 4 (F): N 118.110 118.110 118.927 -0.817 RESID 4 (F): HA 5.630 5.630 5.156 0.474 RESID 4 (F): C 175.320 175.320 174.495 0.825 RESID 4 (F): CA 55.210 55.210 56.383 -1.173 RESID 4 (F): CB 41.480 41.480 41.537 -0.057 RESID 4 (F): H 8.610 8.610 8.221 0.389 RESID 5 (V): N 121.000 121.000 123.866 -2.866 RESID 5 (V): HA 4.725 4.725 4.606 0.119 RESID 5 (V): C 174.870 174.870 175.722 -0.852 RESID 5 (V): CA 60.620 60.620 60.616 0.004 RESID 5 (V): CB 34.230 34.230 34.437 -0.207 RESID 5 (V): H 9.300 9.300 9.348 -0.048 RESID 6 (K): N 127.520 127.520 127.712 -0.192 RESID 6 (K): HA 5.367 5.367 4.827 0.540 RESID 6 (K): C 177.140 177.140 177.278 -0.138 RESID 6 (K): CA 54.520 54.520 54.837 -0.317 RESID 6 (K): CB 35.050 35.050 32.567 2.483 RESID 6 (K): H 8.820 8.820 9.262 -0.442 RESID 7 (T): N 115.400 115.400 115.671 -0.271 RESID 7 (T): HA 4.970 4.970 4.469 0.501 RESID 7 (T): C 176.910 176.910 176.076 0.834 RESID 7 (T): CA 60.470 60.470 61.373 -0.903 RESID 7 (T): CB 70.630 70.630 70.233 0.397 RESID 7 (T): H 8.730 8.730 8.693 0.037 RESID 8 (L): N 121.330 121.330 123.002 -1.672 RESID 8 (L): HA 4.310 4.310 4.056 0.254 RESID 8 (L): C 178.800 178.800 177.209 1.591 RESID 8 (L): CA 57.580 57.580 57.714 -0.134 RESID 8 (L): CB 41.970 41.970 42.084 -0.114 RESID 8 (L): H 9.100 9.100 8.856 0.244 RESID 9 (T): N 105.590 105.590 107.918 -2.328 RESID 9 (T): HA 4.428 4.428 4.230 0.198 RESID 9 (T): C 175.520 175.520 175.944 -0.424 RESID 9 (T): CA 61.400 61.400 61.880 -0.480 RESID 9 (T): CB 69.140 69.140 68.007 1.133 RESID 9 (T): H 7.630 7.630 7.561 0.069 RESID 10 (G): N 108.890 108.890 112.469 -3.579 RESID 10 (G): C 174.070 174.070 174.223 -0.153 RESID 10 (G): CA 45.460 45.460 45.991 -0.531 RESID 10 (G): H 7.810 7.810 8.370 -0.560 RESID 11 (K): N 121.600 121.600 120.879 0.721 RESID 11 (K): HA 4.361 4.361 4.268 0.093 RESID 11 (K): C 175.940 175.940 175.779 0.161 RESID 11 (K): CA 56.280 56.280 56.682 -0.403 RESID 11 (K): CB 33.200 33.200 33.137 0.063 RESID 11 (K): H 7.280 7.280 7.408 -0.128 RESID 12 (T): N 120.440 120.440 117.170 3.270 RESID 12 (T): HA 5.046 5.046 5.080 -0.034 RESID 12 (T): C 174.320 174.320 174.567 -0.247 RESID 12 (T): CA 62.390 62.390 62.185 0.205 RESID 12 (T): CB 69.910 69.910 69.825 0.085 RESID 12 (T): H 8.650 8.650 8.300 0.350 RESID 13 (I): N 127.110 127.110 123.489 3.621 RESID 13 (I): HA 4.544 4.544 4.663 -0.119 RESID 13 (I): C 175.220 175.220 174.302 0.918 RESID 13 (I): CA 59.980 59.980 59.755 0.225 RESID 13 (I): CB 40.950 40.950 40.266 0.684 RESID 13 (I): H 9.450 9.450 9.263 0.187 RESID 14 (T): N 121.520 121.520 122.689 -1.169 RESID 14 (T): HA 4.964 4.964 4.582 0.382 RESID 14 (T): C 173.790 173.790 173.380 0.410 RESID 14 (T): CA 61.940 61.940 62.374 -0.434 RESID 14 (T): CB 69.650 69.650 69.597 0.054 RESID 14 (T): H 8.710 8.710 8.424 0.286 RESID 15 (L): N 124.800 124.800 126.008 -1.208 RESID 15 (L): HA 4.780 4.780 4.670 0.110 RESID 15 (L): C 174.670 174.670 175.028 -0.358 RESID 15 (L): CA 52.830 52.830 53.149 -0.319 RESID 15 (L): CB 47.070 47.070 45.699 1.371 RESID 15 (L): H 8.710 8.710 8.083 0.627 RESID 16 (E): N 122.160 122.160 123.078 -0.918 RESID 16 (E): HA 4.917 4.917 5.139 -0.222 RESID 16 (E): C 175.860 175.860 175.878 -0.018 RESID 16 (E): CA 54.820 54.820 54.450 0.370 RESID 16 (E): CB 29.450 29.450 29.300 0.150 RESID 16 (E): H 8.140 8.140 8.267 -0.127 RESID 17 (V): N 117.210 117.210 117.267 -0.057 RESID 17 (V): HA 4.714 4.714 4.858 -0.144 RESID 17 (V): C 174.160 174.160 175.155 -0.995 RESID 17 (V): CA 58.430 58.430 58.668 -0.238 RESID 17 (V): CB 36.400 36.400 35.870 0.530 RESID 17 (V): H 8.900 8.900 8.685 0.215 RESID 18 (E): N 118.990 118.990 120.014 -1.024 RESID 18 (E): HA 5.079 5.079 4.784 0.295 RESID 18 (E): C 176.160 176.160 175.117 1.043 RESID 18 (E): CA 52.720 52.720 52.953 -0.233 RESID 18 (E): CB 30.310 30.310 30.647 -0.337 RESID 18 (E): H 8.640 8.640 8.969 -0.329 RESID 19 (P): HA 4.141 4.141 4.330 -0.189 RESID 19 (P): C 175.310 175.310 177.966 -2.656 RESID 19 (P): CA 65.470 65.470 65.326 0.144 RESID 19 (P): CB 31.950 31.950 31.933 0.017 RESID 20 (S): N 103.400 103.400 110.176 -6.776 RESID 20 (S): HA 4.370 4.370 4.304 0.066 RESID 20 (S): C 174.660 174.660 174.722 -0.062 RESID 20 (S): CA 57.400 57.400 58.559 -1.159 RESID 20 (S): CB 63.370 63.370 62.921 0.449 RESID 20 (S): H 7.040 7.040 8.118 -1.078 RESID 21 (D): N 123.480 123.480 123.785 -0.305 RESID 21 (D): HA 4.695 4.695 4.725 -0.030 RESID 21 (D): C 176.360 176.360 176.316 0.044 RESID 21 (D): CA 55.700 55.700 54.647 1.053 RESID 21 (D): CB 40.800 40.800 41.743 -0.943 RESID 21 (D): H 8.030 8.030 7.547 0.483 RESID 22 (T): N 108.800 108.800 112.261 -3.461 RESID 22 (T): HA 4.920 4.920 4.953 -0.033 RESID 22 (T): C 176.750 176.750 176.220 0.530 RESID 22 (T): CA 59.690 59.690 60.805 -1.115 RESID 22 (T): CB 71.200 71.200 70.901 0.299 RESID 22 (T): H 7.900 7.900 8.465 -0.565 RESID 23 (I): N 121.190 121.190 122.180 -0.990 RESID 23 (I): HA 3.657 3.657 3.883 -0.226 RESID 23 (I): C 179.040 179.040 177.584 1.456 RESID 23 (I): CA 62.260 62.260 62.822 -0.562 RESID 23 (I): CB 34.350 34.350 36.577 -2.227 RESID 23 (I): H 8.560 8.560 8.455 0.105 RESID 24 (E): N 120.830 120.830 121.580 -0.750 RESID 24 (E): HA 3.917 3.917 3.829 0.088 RESID 24 (E): C 178.640 178.640 178.560 0.080 RESID 24 (E): CA 60.220 60.220 60.562 -0.341 RESID 24 (E): CB 28.280 28.280 29.248 -0.968 RESID 24 (E): H 9.760 9.760 8.178 1.582 RESID 25 (N): N 120.570 120.570 117.688 2.882 RESID 25 (N): HA 4.525 4.525 4.444 0.081 RESID 25 (N): C 178.380 178.380 178.077 0.303 RESID 25 (N): CA 56.060 56.060 56.007 0.053 RESID 25 (N): CB 38.450 38.450 38.402 0.048 RESID 25 (N): H 7.920 7.920 7.661 0.259 RESID 26 (V): N 121.710 121.710 120.270 1.440 RESID 26 (V): HA 3.397 3.397 3.591 -0.194 RESID 26 (V): C 177.950 177.950 177.761 0.189 RESID 26 (V): CA 67.660 67.660 66.097 1.563 RESID 26 (V): CB 30.840 30.840 30.852 -0.013 RESID 26 (V): H 8.070 8.070 7.652 0.418 RESID 27 (K): N 118.860 118.860 120.437 -1.577 RESID 27 (K): HA 4.580 4.580 4.151 0.429 RESID 27 (K): C 180.550 180.550 179.070 1.480 RESID 27 (K): CA 59.250 59.250 59.885 -0.635 RESID 27 (K): CB 33.730 33.730 32.164 1.566 RESID 27 (K): H 8.560 8.560 8.522 0.038 RESID 28 (A): N 123.440 123.440 121.716 1.724 RESID 28 (A): HA 4.160 4.160 4.170 -0.010 RESID 28 (A): C 180.300 180.300 179.193 1.107 RESID 28 (A): CA 55.370 55.370 54.849 0.521 RESID 28 (A): CB 17.710 17.710 18.336 -0.626 RESID 28 (A): H 8.060 8.060 8.093 -0.033 RESID 29 (K): N 119.940 119.940 119.273 0.667 RESID 29 (K): HA 4.207 4.207 4.061 0.146 RESID 29 (K): C 180.320 180.320 179.106 1.214 RESID 29 (K): CA 59.650 59.650 59.572 0.078 RESID 29 (K): CB 33.290 33.290 32.271 1.019 RESID 29 (K): H 7.850 7.850 7.503 0.347 RESID 30 (I): N 121.080 121.080 121.020 0.060 RESID 30 (I): HA 3.507 3.507 3.624 -0.117 RESID 30 (I): C 178.310 178.310 177.321 0.989 RESID 30 (I): CA 66.150 66.150 65.179 0.971 RESID 30 (I): CB 36.800 36.800 37.714 -0.914 RESID 30 (I): H 8.280 8.280 7.928 0.352 RESID 31 (Q): N 123.490 123.490 121.018 2.472 RESID 31 (Q): HA 3.829 3.829 3.998 -0.169 RESID 31 (Q): C 178.890 178.890 178.560 0.330 RESID 31 (Q): CA 60.000 60.000 59.217 0.783 RESID 31 (Q): CB 27.720 27.720 28.505 -0.785 RESID 31 (Q): H 8.580 8.580 8.401 0.179 RESID 32 (D): N 119.360 119.360 119.565 -0.205 RESID 32 (D): HA 4.354 4.354 4.422 -0.068 RESID 32 (D): C 177.250 177.250 177.976 -0.726 RESID 32 (D): CA 57.190 57.190 56.606 0.584 RESID 32 (D): CB 40.580 40.580 40.769 -0.189 RESID 32 (D): H 8.010 8.010 8.285 -0.275 RESID 33 (K): N 115.130 115.130 117.880 -2.750 RESID 33 (K): HA 4.337 4.337 4.291 0.046 RESID 33 (K): C 177.870 177.870 178.165 -0.295 RESID 33 (K): CA 58.050 58.050 58.817 -0.767 RESID 33 (K): CB 34.170 34.170 33.746 0.424 RESID 33 (K): H 7.430 7.430 7.533 -0.103 RESID 34 (E): N 113.870 113.870 113.841 0.029 RESID 34 (E): HA 4.625 4.625 4.495 0.130 RESID 34 (E): C 177.840 177.840 176.888 0.952 RESID 34 (E): CA 55.170 55.170 55.598 -0.428 RESID 34 (E): CB 32.660 32.660 31.579 1.081 RESID 34 (E): H 8.740 8.740 8.152 0.588 RESID 35 (G): N 108.650 108.650 109.141 -0.491 RESID 35 (G): C 173.960 173.960 174.422 -0.462 RESID 35 (G): CA 46.080 46.080 45.814 0.266 RESID 35 (G): H 8.530 8.530 7.960 0.570 RESID 36 (I): N 119.880 119.880 122.342 -2.462 RESID 36 (I): HA 4.445 4.445 4.347 0.098 RESID 36 (I): C 173.590 173.590 174.371 -0.781 RESID 36 (I): CA 57.750 57.750 57.835 -0.085 RESID 36 (I): CB 40.580 40.580 39.090 1.490 RESID 36 (I): H 6.150 6.150 7.608 -1.458 RESID 37 (P): HA 4.634 4.634 4.658 -0.024 RESID 37 (P): C 176.940 176.940 175.938 1.002 RESID 37 (P): CA 61.660 61.660 61.288 0.372 RESID 37 (P): CB 31.850 31.850 31.169 0.681 RESID 38 (P): HA 4.117 4.117 4.201 -0.084 RESID 38 (P): C 178.320 178.320 178.453 -0.133 RESID 38 (P): CA 66.260 66.260 65.519 0.741 RESID 38 (P): CB 32.890 32.890 31.829 1.060 RESID 39 (D): N 113.380 113.380 116.008 -2.628 RESID 39 (D): HA 4.430 4.430 4.424 0.006 RESID 39 (D): C 177.090 177.090 176.763 0.327 RESID 39 (D): CA 55.640 55.640 56.175 -0.535 RESID 39 (D): CB 39.540 39.540 40.512 -0.972 RESID 39 (D): H 8.550 8.550 8.533 0.017 RESID 40 (Q): N 116.780 116.780 116.611 0.169 RESID 40 (Q): HA 4.464 4.464 4.307 0.157 RESID 40 (Q): C 175.380 175.380 175.574 -0.194 RESID 40 (Q): CA 55.640 55.640 55.377 0.263 RESID 40 (Q): CB 30.140 30.140 29.648 0.492 RESID 40 (Q): H 7.820 7.820 7.861 -0.041 RESID 41 (Q): N 117.720 117.720 120.061 -2.341 RESID 41 (Q): HA 4.244 4.244 4.745 -0.501 RESID 41 (Q): C 176.300 176.300 174.906 1.394 RESID 41 (Q): CA 56.470 56.470 55.666 0.804 RESID 41 (Q): CB 31.650 31.650 29.957 1.693 RESID 41 (Q): H 7.480 7.480 7.449 0.031 RESID 42 (R): N 122.680 122.680 122.664 0.016 RESID 42 (R): HA 4.500 4.500 4.712 -0.212 RESID 42 (R): C 174.050 174.050 173.831 0.219 RESID 42 (R): CA 55.050 55.050 54.626 0.424 RESID 42 (R): CB 31.750 31.750 32.324 -0.574 RESID 42 (R): H 8.530 8.530 8.816 -0.286 RESID 43 (L): N 124.040 124.040 126.781 -2.741 RESID 43 (L): C 175.290 175.290 175.052 0.238 RESID 43 (L): CA 52.980 52.980 53.769 -0.789 RESID 43 (L): CB 45.790 45.790 44.555 1.235 RESID 43 (L): H 8.820 8.820 8.850 -0.030 RESID 44 (I): N 121.920 121.920 124.779 -2.859 RESID 44 (I): HA 4.992 4.992 4.732 0.260 RESID 44 (I): C 176.060 176.060 174.139 1.921 RESID 44 (I): CA 58.980 58.980 58.574 0.406 RESID 44 (I): CB 41.420 41.420 39.082 2.338 RESID 44 (I): H 9.030 9.030 8.853 0.177 RESID 45 (F): N 125.390 125.390 127.421 -2.031 RESID 45 (F): HA 5.045 5.045 4.932 0.113 RESID 45 (F): C 174.470 174.470 174.744 -0.274 RESID 45 (F): CA 57.020 57.020 55.038 1.982 RESID 45 (F): CB 43.760 43.760 42.420 1.340 RESID 45 (F): H 8.830 8.830 8.559 0.271 RESID 46 (A): N 132.200 132.200 131.293 0.907 RESID 46 (A): HA 3.690 3.690 3.884 -0.194 RESID 46 (A): C 177.290 177.290 177.604 -0.314 RESID 46 (A): CA 52.540 52.540 52.903 -0.363 RESID 46 (A): CB 16.570 16.570 16.512 0.058 RESID 46 (A): H 8.810 8.810 9.244 -0.434 RESID 47 (G): N 102.340 102.340 104.056 -1.716 RESID 47 (G): C 173.810 173.810 174.221 -0.411 RESID 47 (G): CA 45.350 45.350 45.148 0.202 RESID 47 (G): H 8.130 8.130 8.535 -0.405 RESID 48 (K): N 121.570 121.570 121.805 -0.235 RESID 48 (K): HA 4.622 4.622 4.546 0.076 RESID 48 (K): C 174.700 174.700 175.175 -0.475 RESID 48 (K): CA 54.550 54.550 55.169 -0.619 RESID 48 (K): CB 34.530 34.530 34.394 0.136 RESID 48 (K): H 7.980 7.980 7.952 0.028 RESID 49 (Q): N 122.410 122.410 126.548 -4.138 RESID 49 (Q): HA 4.560 4.560 4.507 0.053 RESID 49 (Q): C 175.670 175.670 175.389 0.281 RESID 49 (Q): CA 55.740 55.740 56.071 -0.331 RESID 49 (Q): CB 29.000 29.000 29.269 -0.269 RESID 49 (Q): H 8.600 8.600 8.589 0.011 RESID 50 (L): N 125.520 125.520 127.288 -1.768 RESID 50 (L): HA 4.090 4.090 4.470 -0.380 RESID 50 (L): C 176.660 176.660 176.199 0.461 RESID 50 (L): CA 54.240 54.240 53.628 0.612 RESID 50 (L): CB 41.570 41.570 42.737 -1.167 RESID 50 (L): H 8.530 8.530 7.876 0.654 RESID 51 (E): N 122.940 122.940 122.977 -0.037 RESID 51 (E): HA 4.488 4.488 4.534 -0.046 RESID 51 (E): C 175.870 175.870 176.885 -1.015 RESID 51 (E): CA 55.960 55.960 55.163 0.798 RESID 51 (E): CB 31.570 31.570 31.926 -0.356 RESID 51 (E): H 8.400 8.400 8.521 -0.121 RESID 52 (D): N 120.030 120.030 126.934 -6.904 RESID 52 (D): HA 4.359 4.359 4.425 -0.066 RESID 52 (D): C 177.330 177.330 177.571 -0.241 RESID 52 (D): CA 56.960 56.960 57.100 -0.140 RESID 52 (D): CB 40.850 40.850 40.604 0.246 RESID 52 (D): H 8.160 8.160 8.800 -0.640 RESID 53 (G): N 106.660 106.660 104.884 1.776 RESID 53 (G): C 174.870 174.870 174.162 0.708 RESID 53 (G): CA 45.170 45.170 44.624 0.546 RESID 53 (G): H 9.390 9.390 8.354 1.036 RESID 54 (R): N 119.050 119.050 121.534 -2.484 RESID 54 (R): HA 4.695 4.695 4.682 0.013 RESID 54 (R): C 175.350 175.350 175.659 -0.309 RESID 54 (R): CA 54.390 54.390 54.646 -0.256 RESID 54 (R): CB 32.650 32.650 32.880 -0.230 RESID 54 (R): H 7.460 7.460 7.511 -0.051 RESID 55 (T): N 108.400 108.400 113.568 -5.168 RESID 55 (T): HA 5.240 5.240 4.785 0.455 RESID 55 (T): C 176.560 176.560 176.146 0.414 RESID 55 (T): CA 59.690 59.690 61.694 -2.004 RESID 55 (T): CB 72.260 72.260 70.101 2.159 RESID 55 (T): H 8.730 8.730 9.113 -0.383 RESID 56 (L): N 117.920 117.920 123.371 -5.451 RESID 56 (L): HA 4.060 4.060 4.061 -0.001 RESID 56 (L): C 180.810 180.810 178.969 1.841 RESID 56 (L): CA 58.710 58.710 58.618 0.092 RESID 56 (L): CB 40.370 40.370 41.139 -0.769 RESID 56 (L): H 8.140 8.140 8.593 -0.453 RESID 57 (S): N 113.330 113.330 115.375 -2.045 RESID 57 (S): HA 4.370 4.370 4.201 0.169 RESID 57 (S): C 178.310 178.310 176.668 1.642 RESID 57 (S): CA 61.080 61.080 62.380 -1.300 RESID 57 (S): CB 62.530 62.530 62.796 -0.266 RESID 57 (S): H 8.470 8.470 8.336 0.134 RESID 58 (D): N 124.190 124.190 120.647 3.543 RESID 58 (D): HA 4.296 4.296 4.319 -0.023 RESID 58 (D): C 177.400 177.400 176.734 0.666 RESID 58 (D): CA 57.180 57.180 56.207 0.973 RESID 58 (D): CB 40.100 40.100 40.154 -0.054 RESID 58 (D): H 7.930 7.930 7.827 0.103 RESID 59 (Y): N 115.510 115.510 114.824 0.686 RESID 59 (Y): HA 4.670 4.670 4.668 0.002 RESID 59 (Y): C 174.700 174.700 175.171 -0.471 RESID 59 (Y): CA 58.250 58.250 56.941 1.309 RESID 59 (Y): CB 40.070 40.070 39.077 0.993 RESID 59 (Y): H 7.250 7.250 7.258 -0.008 RESID 60 (N): N 115.900 115.900 118.627 -2.727 RESID 60 (N): HA 4.355 4.355 4.395 -0.040 RESID 60 (N): C 174.340 174.340 174.679 -0.339 RESID 60 (N): CA 54.120 54.120 54.139 -0.019 RESID 60 (N): CB 37.410 37.410 37.138 0.272 RESID 60 (N): H 8.150 8.150 8.203 -0.053 RESID 61 (I): N 118.600 118.600 120.237 -1.637 RESID 61 (I): HA 3.393 3.393 3.909 -0.516 RESID 61 (I): C 174.610 174.610 175.589 -0.979 RESID 61 (I): CA 62.420 62.420 62.346 0.073 RESID 61 (I): CB 36.740 36.740 37.410 -0.670 RESID 61 (I): H 7.250 7.250 8.088 -0.838 RESID 62 (Q): N 124.740 124.740 126.989 -2.249 RESID 62 (Q): HA 4.506 4.506 4.845 -0.339 RESID 62 (Q): C 175.970 175.970 175.383 0.587 RESID 62 (Q): CA 53.660 53.660 53.056 0.604 RESID 62 (Q): CB 31.650 31.650 31.995 -0.345 RESID 62 (Q): H 7.610 7.610 8.380 -0.770 RESID 63 (K): N 120.300 120.300 119.666 0.634 RESID 63 (K): HA 4.001 4.001 4.085 -0.084 RESID 63 (K): C 175.810 175.810 177.107 -1.297 RESID 63 (K): CA 57.790 57.790 58.202 -0.412 RESID 63 (K): CB 32.650 32.650 32.368 0.282 RESID 63 (K): H 8.490 8.490 8.507 -0.017 RESID 64 (E): N 113.950 113.950 119.321 -5.371 RESID 64 (E): HA 3.465 3.465 4.083 -0.618 RESID 64 (E): C 175.250 175.250 175.981 -0.731 RESID 64 (E): CA 57.890 57.890 57.759 0.131 RESID 64 (E): CB 25.900 25.900 28.939 -3.039 RESID 64 (E): H 9.280 9.280 8.779 0.501 RESID 65 (S): N 114.730 114.730 115.335 -0.605 RESID 65 (S): HA 4.640 4.640 4.595 0.045 RESID 65 (S): C 172.160 172.160 173.878 -1.718 RESID 65 (S): CA 60.890 60.890 59.949 0.941 RESID 65 (S): CB 64.910 64.910 64.072 0.838 RESID 65 (S): H 7.670 7.670 7.664 0.006 RESID 66 (T): N 117.110 117.110 118.924 -1.814 RESID 66 (T): HA 5.270 5.270 5.379 -0.109 RESID 66 (T): C 173.950 173.950 173.834 0.116 RESID 66 (T): CA 62.340 62.340 61.587 0.753 RESID 66 (T): CB 70.080 70.080 70.805 -0.725 RESID 66 (T): H 8.730 8.730 8.282 0.448 RESID 67 (L): N 127.110 127.110 125.931 1.179 RESID 67 (L): HA 5.060 5.060 5.256 -0.196 RESID 67 (L): C 175.770 175.770 175.201 0.569 RESID 67 (L): CA 53.900 53.900 53.109 0.791 RESID 67 (L): CB 44.260 44.260 45.469 -1.209 RESID 67 (L): H 9.410 9.410 9.250 0.160 RESID 68 (H): N 118.380 118.380 116.511 1.869 RESID 68 (H): HA 5.240 5.240 5.530 -0.290 RESID 68 (H): C 173.150 173.150 173.282 -0.132 RESID 68 (H): CA 55.000 55.000 53.866 1.134 RESID 68 (H): CB 30.530 30.530 33.157 -2.627 RESID 68 (H): H 9.230 9.230 9.015 0.215 RESID 69 (L): N 124.460 124.460 126.462 -2.002 RESID 69 (L): HA 5.190 5.190 5.032 0.158 RESID 69 (L): C 175.270 175.270 174.906 0.364 RESID 69 (L): CA 53.890 53.890 54.169 -0.279 RESID 69 (L): CB 44.380 44.380 43.350 1.030 RESID 69 (L): H 8.340 8.340 8.367 -0.027 RESID 70 (V): N 126.940 126.940 125.460 1.480 RESID 70 (V): HA 4.350 4.350 4.466 -0.116 RESID 70 (V): C 174.000 174.000 174.735 -0.735 RESID 70 (V): CA 60.800 60.800 60.259 0.541 RESID 70 (V): CB 34.910 34.910 35.497 -0.587 RESID 70 (V): H 9.200 9.200 9.031 0.169 RESID 71 (L): N 123.130 123.130 122.529 0.601 RESID 71 (L): HA 5.060 5.060 5.128 -0.068 RESID 71 (L): C 177.830 177.830 177.609 0.221 RESID 71 (L): CA 53.940 53.940 53.046 0.894 RESID 71 (L): CB 42.850 42.850 43.116 -0.266 RESID 71 (L): H 8.120 8.120 8.386 -0.266 RESID 72 (R): N 123.490 123.490 123.612 -0.122 RESID 72 (R): HA 4.301 4.301 4.158 0.143 RESID 72 (R): C 175.350 175.350 175.137 0.213 RESID 72 (R): CA 55.610 55.610 56.974 -1.364 RESID 72 (R): CB 31.350 31.350 30.413 0.937 RESID 72 (R): H 8.580 8.580 8.201 0.379 N HA C CA CB H RESID 3 (I): -2.654 -0.687 -1.615 0.656 0.671 -0.065 RESID 4 (F): -0.817 0.474 0.825 -1.173 -0.057 0.389 RESID 5 (V): -2.866 0.119 -0.852 0.004 -0.207 -0.048 RESID 6 (K): -0.192 0.540 -0.138 -0.317 2.483 -0.442 RESID 7 (T): -0.271 0.501 0.834 -0.903 0.397 0.037 RESID 8 (L): -1.672 0.254 1.591 -0.134 -0.114 0.244 RESID 9 (T): -2.328 0.198 -0.424 -0.480 1.133 0.069 RESID 10 (G): -3.579 ----- -0.153 -0.531 ----- -0.560 RESID 11 (K): 0.721 0.093 0.161 -0.403 0.063 -0.128 RESID 12 (T): 3.270 -0.034 -0.247 0.205 0.085 0.350 RESID 13 (I): 3.621 -0.119 0.918 0.225 0.684 0.187 RESID 14 (T): -1.169 0.382 0.410 -0.434 0.054 0.286 RESID 15 (L): -1.208 0.110 -0.358 -0.319 1.371 0.627 RESID 16 (E): -0.918 -0.222 -0.018 0.370 0.150 -0.127 RESID 17 (V): -0.057 -0.144 -0.995 -0.238 0.530 0.215 RESID 18 (E): -1.024 0.295 1.043 -0.233 -0.337 -0.329 RESID 19 (P): ----- -0.189 -2.656 0.144 0.017 ----- RESID 20 (S): -6.776 0.066 -0.062 -1.159 0.449 -1.078 RESID 21 (D): -0.305 -0.030 0.044 1.053 -0.943 0.483 RESID 22 (T): -3.461 -0.033 0.530 -1.115 0.299 -0.565 RESID 23 (I): -0.990 -0.226 1.456 -0.562 -2.227 0.105 RESID 24 (E): -0.750 0.088 0.080 -0.341 -0.968 1.582 RESID 25 (N): 2.882 0.081 0.303 0.053 0.048 0.259 RESID 26 (V): 1.440 -0.194 0.189 1.563 -0.013 0.418 RESID 27 (K): -1.577 0.429 1.480 -0.635 1.566 0.038 RESID 28 (A): 1.724 -0.010 1.107 0.521 -0.626 -0.033 RESID 29 (K): 0.667 0.146 1.214 0.078 1.019 0.347 RESID 30 (I): 0.060 -0.117 0.989 0.971 -0.914 0.352 RESID 31 (Q): 2.472 -0.169 0.330 0.783 -0.785 0.179 RESID 32 (D): -0.205 -0.068 -0.726 0.584 -0.189 -0.275 RESID 33 (K): -2.750 0.046 -0.295 -0.767 0.424 -0.103 RESID 34 (E): 0.029 0.130 0.952 -0.428 1.081 0.588 RESID 35 (G): -0.491 ----- -0.462 0.266 ----- 0.570 RESID 36 (I): -2.462 0.098 -0.781 -0.085 1.490 -1.458 RESID 37 (P): ----- -0.024 1.002 0.372 0.681 ----- RESID 38 (P): ----- -0.084 -0.133 0.741 1.060 ----- RESID 39 (D): -2.628 0.006 0.327 -0.535 -0.972 0.017 RESID 40 (Q): 0.169 0.157 -0.194 0.263 0.492 -0.041 RESID 41 (Q): -2.341 -0.501 1.394 0.804 1.693 0.031 RESID 42 (R): 0.016 -0.212 0.219 0.424 -0.574 -0.286 RESID 43 (L): -2.741 ----- 0.238 -0.789 1.235 -0.030 RESID 44 (I): -2.859 0.260 1.921 0.406 2.338 0.177 RESID 45 (F): -2.031 0.113 -0.274 1.982 1.340 0.271 RESID 46 (A): 0.907 -0.194 -0.314 -0.363 0.058 -0.434 RESID 47 (G): -1.716 ----- -0.411 0.202 ----- -0.405 RESID 48 (K): -0.235 0.076 -0.475 -0.619 0.136 0.028 RESID 49 (Q): -4.138 0.053 0.281 -0.331 -0.269 0.011 RESID 50 (L): -1.768 -0.380 0.461 0.612 -1.167 0.654 RESID 51 (E): -0.037 -0.046 -1.015 0.798 -0.356 -0.121 RESID 52 (D): -6.904 -0.066 -0.241 -0.140 0.246 -0.640 RESID 53 (G): 1.776 ----- 0.708 0.546 ----- 1.036 RESID 54 (R): -2.484 0.013 -0.309 -0.256 -0.230 -0.051 RESID 55 (T): -5.168 0.455 0.414 -2.004 2.159 -0.383 RESID 56 (L): -5.451 -0.001 1.841 0.092 -0.769 -0.453 RESID 57 (S): -2.045 0.169 1.642 -1.300 -0.266 0.134 RESID 58 (D): 3.543 -0.023 0.666 0.973 -0.054 0.103 RESID 59 (Y): 0.686 0.002 -0.471 1.309 0.993 -0.008 RESID 60 (N): -2.727 -0.040 -0.339 -0.019 0.272 -0.053 RESID 61 (I): -1.637 -0.516 -0.979 0.073 -0.670 -0.838 RESID 62 (Q): -2.249 -0.339 0.587 0.604 -0.345 -0.770 RESID 63 (K): 0.634 -0.084 -1.297 -0.412 0.282 -0.017 RESID 64 (E): -5.371 -0.618 -0.731 0.131 -3.039 0.501 RESID 65 (S): -0.605 0.045 -1.718 0.941 0.838 0.006 RESID 66 (T): -1.814 -0.109 0.116 0.753 -0.725 0.448 RESID 67 (L): 1.179 -0.196 0.569 0.791 -1.209 0.160 RESID 68 (H): 1.869 -0.290 -0.132 1.134 -2.627 0.215 RESID 69 (L): -2.002 0.158 0.364 -0.279 1.030 -0.027 RESID 70 (V): 1.480 -0.116 -0.735 0.541 -0.587 0.169 RESID 71 (L): 0.601 -0.068 0.221 0.894 -0.266 -0.266 RESID 72 (R): -0.122 0.143 0.213 -1.364 0.937 0.379 DATA CS_STAT_INFO N RMS: 2.484 ppm Count: 68 Average Difference: 0.949 +/- 2.312 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 74 Average Difference: -0.030 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.862 ppm Count: 71 Average Difference: -0.114 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 0.732 ppm Count: 71 Average Difference: -0.060 +/- 0.735 ppm DATA CS_STAT_INFO CB RMS: 1.044 ppm Count: 67 Average Difference: -0.142 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 68 Average Difference: -0.032 +/- 0.462 ppm ############################################################################ For conformer 187: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 118.884 4.336 RESID 2 (Q): HA 5.249 5.249 5.361 -0.112 RESID 2 (Q): C 175.920 175.920 175.996 -0.076 RESID 2 (Q): CA 55.080 55.080 54.763 0.317 RESID 2 (Q): CB 30.760 30.760 30.293 0.467 RESID 2 (Q): H 8.900 8.900 8.287 0.613 RESID 3 (I): N 115.340 115.340 115.576 -0.236 RESID 3 (I): HA 4.213 4.213 4.686 -0.473 RESID 3 (I): C 172.450 172.450 173.400 -0.950 RESID 3 (I): CA 59.570 59.570 59.035 0.535 RESID 3 (I): CB 42.210 42.210 42.386 -0.176 RESID 3 (I): H 8.320 8.320 8.402 -0.082 RESID 4 (F): N 118.110 118.110 117.903 0.207 RESID 4 (F): HA 5.630 5.630 5.377 0.253 RESID 4 (F): C 175.320 175.320 174.723 0.597 RESID 4 (F): CA 55.210 55.210 55.485 -0.275 RESID 4 (F): CB 41.480 41.480 42.342 -0.862 RESID 4 (F): H 8.610 8.610 8.695 -0.085 RESID 5 (V): N 121.000 121.000 122.300 -1.300 RESID 5 (V): HA 4.725 4.725 5.202 -0.477 RESID 5 (V): C 174.870 174.870 175.514 -0.644 RESID 5 (V): CA 60.620 60.620 60.884 -0.264 RESID 5 (V): CB 34.230 34.230 34.249 -0.019 RESID 5 (V): H 9.300 9.300 9.159 0.141 RESID 6 (K): N 127.520 127.520 128.086 -0.566 RESID 6 (K): HA 5.367 5.367 5.264 0.103 RESID 6 (K): C 177.140 177.140 176.843 0.297 RESID 6 (K): CA 54.520 54.520 54.090 0.430 RESID 6 (K): CB 35.050 35.050 34.359 0.691 RESID 6 (K): H 8.820 8.820 9.215 -0.395 RESID 7 (T): N 115.400 115.400 114.584 0.816 RESID 7 (T): HA 4.970 4.970 4.919 0.051 RESID 7 (T): C 176.910 176.910 177.079 -0.169 RESID 7 (T): CA 60.470 60.470 60.104 0.366 RESID 7 (T): CB 70.630 70.630 71.050 -0.420 RESID 7 (T): H 8.730 8.730 8.999 -0.269 RESID 8 (L): N 121.330 121.330 118.478 2.852 RESID 8 (L): HA 4.310 4.310 4.351 -0.041 RESID 8 (L): C 178.800 178.800 176.772 2.028 RESID 8 (L): CA 57.580 57.580 57.153 0.427 RESID 8 (L): CB 41.970 41.970 41.731 0.239 RESID 8 (L): H 9.100 9.100 8.443 0.657 RESID 9 (T): N 105.590 105.590 108.601 -3.011 RESID 9 (T): HA 4.428 4.428 4.466 -0.038 RESID 9 (T): C 175.520 175.520 175.395 0.125 RESID 9 (T): CA 61.400 61.400 61.443 -0.043 RESID 9 (T): CB 69.140 69.140 68.986 0.154 RESID 9 (T): H 7.630 7.630 7.365 0.265 RESID 10 (G): N 108.890 108.890 111.071 -2.181 RESID 10 (G): C 174.070 174.070 173.852 0.218 RESID 10 (G): CA 45.460 45.460 45.607 -0.147 RESID 10 (G): H 7.810 7.810 8.494 -0.684 RESID 11 (K): N 121.600 121.600 120.259 1.341 RESID 11 (K): HA 4.361 4.361 4.436 -0.075 RESID 11 (K): C 175.940 175.940 175.474 0.466 RESID 11 (K): CA 56.280 56.280 55.896 0.384 RESID 11 (K): CB 33.200 33.200 33.012 0.188 RESID 11 (K): H 7.280 7.280 7.701 -0.421 RESID 12 (T): N 120.440 120.440 117.622 2.818 RESID 12 (T): HA 5.046 5.046 5.188 -0.142 RESID 12 (T): C 174.320 174.320 174.328 -0.008 RESID 12 (T): CA 62.390 62.390 61.395 0.995 RESID 12 (T): CB 69.910 69.910 70.235 -0.325 RESID 12 (T): H 8.650 8.650 8.180 0.470 RESID 13 (I): N 127.110 127.110 126.222 0.888 RESID 13 (I): HA 4.544 4.544 4.489 0.055 RESID 13 (I): C 175.220 175.220 175.156 0.064 RESID 13 (I): CA 59.980 59.980 60.238 -0.258 RESID 13 (I): CB 40.950 40.950 42.322 -1.372 RESID 13 (I): H 9.450 9.450 9.224 0.226 RESID 14 (T): N 121.520 121.520 121.949 -0.429 RESID 14 (T): HA 4.964 4.964 5.039 -0.075 RESID 14 (T): C 173.790 173.790 174.083 -0.293 RESID 14 (T): CA 61.940 61.940 62.398 -0.458 RESID 14 (T): CB 69.650 69.650 69.583 0.067 RESID 14 (T): H 8.710 8.710 8.481 0.229 RESID 15 (L): N 124.800 124.800 126.981 -2.181 RESID 15 (L): HA 4.780 4.780 4.760 0.020 RESID 15 (L): C 174.670 174.670 175.385 -0.715 RESID 15 (L): CA 52.830 52.830 53.612 -0.782 RESID 15 (L): CB 47.070 47.070 45.650 1.420 RESID 15 (L): H 8.710 8.710 8.726 -0.016 RESID 16 (E): N 122.160 122.160 124.278 -2.118 RESID 16 (E): HA 4.917 4.917 5.381 -0.464 RESID 16 (E): C 175.860 175.860 175.822 0.038 RESID 16 (E): CA 54.820 54.820 55.196 -0.376 RESID 16 (E): CB 29.450 29.450 30.916 -1.466 RESID 16 (E): H 8.140 8.140 8.652 -0.512 RESID 17 (V): N 117.210 117.210 120.749 -3.539 RESID 17 (V): HA 4.714 4.714 4.934 -0.220 RESID 17 (V): C 174.160 174.160 174.480 -0.320 RESID 17 (V): CA 58.430 58.430 58.953 -0.523 RESID 17 (V): CB 36.400 36.400 35.803 0.597 RESID 17 (V): H 8.900 8.900 9.079 -0.179 RESID 18 (E): N 118.990 118.990 122.298 -3.308 RESID 18 (E): HA 5.079 5.079 4.841 0.238 RESID 18 (E): C 176.160 176.160 175.456 0.704 RESID 18 (E): CA 52.720 52.720 52.584 0.136 RESID 18 (E): CB 30.310 30.310 29.765 0.545 RESID 18 (E): H 8.640 8.640 8.690 -0.050 RESID 19 (P): HA 4.141 4.141 4.267 -0.126 RESID 19 (P): C 175.310 175.310 177.548 -2.238 RESID 19 (P): CA 65.470 65.470 65.550 -0.080 RESID 19 (P): CB 31.950 31.950 32.008 -0.057 RESID 20 (S): N 103.400 103.400 111.245 -7.845 RESID 20 (S): HA 4.370 4.370 4.475 -0.105 RESID 20 (S): C 174.660 174.660 174.201 0.459 RESID 20 (S): CA 57.400 57.400 59.017 -1.617 RESID 20 (S): CB 63.370 63.370 63.078 0.292 RESID 20 (S): H 7.040 7.040 8.215 -1.175 RESID 21 (D): N 123.480 123.480 123.765 -0.285 RESID 21 (D): HA 4.695 4.695 4.664 0.031 RESID 21 (D): C 176.360 176.360 175.751 0.609 RESID 21 (D): CA 55.700 55.700 55.439 0.261 RESID 21 (D): CB 40.800 40.800 41.358 -0.558 RESID 21 (D): H 8.030 8.030 7.694 0.336 RESID 22 (T): N 108.800 108.800 113.100 -4.300 RESID 22 (T): HA 4.920 4.920 4.666 0.254 RESID 22 (T): C 176.750 176.750 176.341 0.409 RESID 22 (T): CA 59.690 59.690 61.911 -2.221 RESID 22 (T): CB 71.200 71.200 70.576 0.624 RESID 22 (T): H 7.900 7.900 8.237 -0.337 RESID 23 (I): N 121.190 121.190 123.593 -2.403 RESID 23 (I): HA 3.657 3.657 3.760 -0.103 RESID 23 (I): C 179.040 179.040 177.245 1.795 RESID 23 (I): CA 62.260 62.260 65.248 -2.988 RESID 23 (I): CB 34.350 34.350 38.006 -3.656 RESID 23 (I): H 8.560 8.560 8.328 0.232 RESID 24 (E): N 120.830 120.830 121.400 -0.570 RESID 24 (E): HA 3.917 3.917 3.784 0.133 RESID 24 (E): C 178.640 178.640 178.455 0.185 RESID 24 (E): CA 60.220 60.220 60.058 0.162 RESID 24 (E): CB 28.280 28.280 29.354 -1.074 RESID 24 (E): H 9.760 9.760 8.046 1.714 RESID 25 (N): N 120.570 120.570 117.373 3.197 RESID 25 (N): HA 4.525 4.525 4.474 0.051 RESID 25 (N): C 178.380 178.380 178.022 0.358 RESID 25 (N): CA 56.060 56.060 56.171 -0.111 RESID 25 (N): CB 38.450 38.450 38.707 -0.257 RESID 25 (N): H 7.920 7.920 7.632 0.288 RESID 26 (V): N 121.710 121.710 120.240 1.470 RESID 26 (V): HA 3.397 3.397 3.724 -0.327 RESID 26 (V): C 177.950 177.950 177.704 0.246 RESID 26 (V): CA 67.660 67.660 66.178 1.482 RESID 26 (V): CB 30.840 30.840 31.549 -0.709 RESID 26 (V): H 8.070 8.070 8.260 -0.190 RESID 27 (K): N 118.860 118.860 121.053 -2.193 RESID 27 (K): HA 4.580 4.580 4.131 0.449 RESID 27 (K): C 180.550 180.550 178.940 1.610 RESID 27 (K): CA 59.250 59.250 59.909 -0.659 RESID 27 (K): CB 33.730 33.730 32.194 1.536 RESID 27 (K): H 8.560 8.560 8.581 -0.021 RESID 28 (A): N 123.440 123.440 121.442 1.998 RESID 28 (A): HA 4.160 4.160 4.126 0.034 RESID 28 (A): C 180.300 180.300 179.210 1.090 RESID 28 (A): CA 55.370 55.370 55.026 0.344 RESID 28 (A): CB 17.710 17.710 18.523 -0.813 RESID 28 (A): H 8.060 8.060 8.144 -0.084 RESID 29 (K): N 119.940 119.940 117.384 2.556 RESID 29 (K): HA 4.207 4.207 4.203 0.004 RESID 29 (K): C 180.320 180.320 178.096 2.224 RESID 29 (K): CA 59.650 59.650 58.470 1.180 RESID 29 (K): CB 33.290 33.290 32.602 0.688 RESID 29 (K): H 7.850 7.850 7.682 0.168 RESID 30 (I): N 121.080 121.080 119.642 1.438 RESID 30 (I): HA 3.507 3.507 3.815 -0.308 RESID 30 (I): C 178.310 178.310 177.259 1.051 RESID 30 (I): CA 66.150 66.150 63.933 2.217 RESID 30 (I): CB 36.800 36.800 38.201 -1.401 RESID 30 (I): H 8.280 8.280 7.964 0.316 RESID 31 (Q): N 123.490 123.490 120.368 3.122 RESID 31 (Q): HA 3.829 3.829 3.940 -0.111 RESID 31 (Q): C 178.890 178.890 178.328 0.562 RESID 31 (Q): CA 60.000 60.000 59.601 0.399 RESID 31 (Q): CB 27.720 27.720 28.516 -0.796 RESID 31 (Q): H 8.580 8.580 8.471 0.109 RESID 32 (D): N 119.360 119.360 119.225 0.135 RESID 32 (D): HA 4.354 4.354 4.390 -0.036 RESID 32 (D): C 177.250 177.250 177.765 -0.515 RESID 32 (D): CA 57.190 57.190 56.829 0.361 RESID 32 (D): CB 40.580 40.580 40.838 -0.258 RESID 32 (D): H 8.010 8.010 8.003 0.007 RESID 33 (K): N 115.130 115.130 118.651 -3.521 RESID 33 (K): HA 4.337 4.337 4.238 0.099 RESID 33 (K): C 177.870 177.870 178.020 -0.150 RESID 33 (K): CA 58.050 58.050 58.074 -0.024 RESID 33 (K): CB 34.170 34.170 33.242 0.928 RESID 33 (K): H 7.430 7.430 7.339 0.091 RESID 34 (E): N 113.870 113.870 114.691 -0.821 RESID 34 (E): HA 4.625 4.625 4.480 0.145 RESID 34 (E): C 177.840 177.840 176.958 0.882 RESID 34 (E): CA 55.170 55.170 56.251 -1.081 RESID 34 (E): CB 32.660 32.660 31.829 0.831 RESID 34 (E): H 8.740 8.740 8.157 0.583 RESID 35 (G): N 108.650 108.650 109.804 -1.154 RESID 35 (G): C 173.960 173.960 174.069 -0.109 RESID 35 (G): CA 46.080 46.080 46.012 0.068 RESID 35 (G): H 8.530 8.530 8.362 0.168 RESID 36 (I): N 119.880 119.880 120.394 -0.514 RESID 36 (I): HA 4.445 4.445 4.244 0.201 RESID 36 (I): C 173.590 173.590 173.934 -0.344 RESID 36 (I): CA 57.750 57.750 57.768 -0.018 RESID 36 (I): CB 40.580 40.580 38.459 2.121 RESID 36 (I): H 6.150 6.150 7.460 -1.310 RESID 37 (P): HA 4.634 4.634 4.430 0.204 RESID 37 (P): C 176.940 176.940 176.537 0.403 RESID 37 (P): CA 61.660 61.660 62.077 -0.417 RESID 37 (P): CB 31.850 31.850 31.469 0.381 RESID 38 (P): HA 4.117 4.117 4.164 -0.047 RESID 38 (P): C 178.320 178.320 178.375 -0.055 RESID 38 (P): CA 66.260 66.260 65.869 0.391 RESID 38 (P): CB 32.890 32.890 31.723 1.167 RESID 39 (D): N 113.380 113.380 115.987 -2.607 RESID 39 (D): HA 4.430 4.430 4.333 0.097 RESID 39 (D): C 177.090 177.090 177.514 -0.424 RESID 39 (D): CA 55.640 55.640 56.939 -1.299 RESID 39 (D): CB 39.540 39.540 39.675 -0.135 RESID 39 (D): H 8.550 8.550 8.753 -0.203 RESID 40 (Q): N 116.780 116.780 117.718 -0.938 RESID 40 (Q): HA 4.464 4.464 4.357 0.107 RESID 40 (Q): C 175.380 175.380 175.294 0.086 RESID 40 (Q): CA 55.640 55.640 55.796 -0.156 RESID 40 (Q): CB 30.140 30.140 30.177 -0.037 RESID 40 (Q): H 7.820 7.820 7.748 0.072 RESID 41 (Q): N 117.720 117.720 119.964 -2.244 RESID 41 (Q): HA 4.244 4.244 4.312 -0.068 RESID 41 (Q): C 176.300 176.300 175.132 1.168 RESID 41 (Q): CA 56.470 56.470 56.398 0.073 RESID 41 (Q): CB 31.650 31.650 29.603 2.047 RESID 41 (Q): H 7.480 7.480 7.369 0.111 RESID 42 (R): N 122.680 122.680 124.396 -1.716 RESID 42 (R): HA 4.500 4.500 4.613 -0.113 RESID 42 (R): C 174.050 174.050 174.459 -0.409 RESID 42 (R): CA 55.050 55.050 54.754 0.296 RESID 42 (R): CB 31.750 31.750 32.062 -0.312 RESID 42 (R): H 8.530 8.530 8.775 -0.245 RESID 43 (L): N 124.040 124.040 127.204 -3.164 RESID 43 (L): C 175.290 175.290 175.886 -0.596 RESID 43 (L): CA 52.980 52.980 54.287 -1.307 RESID 43 (L): CB 45.790 45.790 43.187 2.603 RESID 43 (L): H 8.820 8.820 8.831 -0.011 RESID 44 (I): N 121.920 121.920 120.849 1.071 RESID 44 (I): HA 4.992 4.992 4.731 0.261 RESID 44 (I): C 176.060 176.060 175.282 0.778 RESID 44 (I): CA 58.980 58.980 60.464 -1.484 RESID 44 (I): CB 41.420 41.420 41.860 -0.440 RESID 44 (I): H 9.030 9.030 8.957 0.073 RESID 45 (F): N 125.390 125.390 129.222 -3.832 RESID 45 (F): HA 5.045 5.045 4.227 0.818 RESID 45 (F): C 174.470 174.470 175.564 -1.094 RESID 45 (F): CA 57.020 57.020 61.340 -4.319 RESID 45 (F): CB 43.760 43.760 39.825 3.935 RESID 45 (F): H 8.830 8.830 8.455 0.375 RESID 46 (A): N 132.200 132.200 117.917 14.283 RESID 46 (A): HA 3.690 3.690 4.267 -0.577 RESID 46 (A): C 177.290 177.290 177.667 -0.377 RESID 46 (A): CA 52.540 52.540 52.495 0.045 RESID 46 (A): CB 16.570 16.570 19.802 -3.232 RESID 46 (A): H 8.810 8.810 8.417 0.393 RESID 47 (G): N 102.340 102.340 106.382 -4.042 RESID 47 (G): C 173.810 173.810 173.435 0.375 RESID 47 (G): CA 45.350 45.350 45.055 0.295 RESID 47 (G): H 8.130 8.130 8.139 -0.009 RESID 48 (K): N 121.570 121.570 120.975 0.595 RESID 48 (K): HA 4.622 4.622 4.614 0.008 RESID 48 (K): C 174.700 174.700 175.019 -0.319 RESID 48 (K): CA 54.550 54.550 55.313 -0.763 RESID 48 (K): CB 34.530 34.530 35.534 -1.004 RESID 48 (K): H 7.980 7.980 7.846 0.134 RESID 49 (Q): N 122.410 122.410 123.655 -1.245 RESID 49 (Q): HA 4.560 4.560 4.545 0.015 RESID 49 (Q): C 175.670 175.670 175.170 0.500 RESID 49 (Q): CA 55.740 55.740 55.513 0.227 RESID 49 (Q): CB 29.000 29.000 29.351 -0.351 RESID 49 (Q): H 8.600 8.600 8.457 0.143 RESID 50 (L): N 125.520 125.520 126.624 -1.104 RESID 50 (L): HA 4.090 4.090 4.363 -0.273 RESID 50 (L): C 176.660 176.660 176.510 0.150 RESID 50 (L): CA 54.240 54.240 54.684 -0.444 RESID 50 (L): CB 41.570 41.570 42.031 -0.461 RESID 50 (L): H 8.530 8.530 8.700 -0.170 RESID 51 (E): N 122.940 122.940 121.152 1.788 RESID 51 (E): HA 4.488 4.488 4.681 -0.193 RESID 51 (E): C 175.870 175.870 176.849 -0.979 RESID 51 (E): CA 55.960 55.960 54.546 1.414 RESID 51 (E): CB 31.570 31.570 32.940 -1.370 RESID 51 (E): H 8.400 8.400 8.301 0.099 RESID 52 (D): N 120.030 120.030 124.177 -4.147 RESID 52 (D): HA 4.359 4.359 4.396 -0.037 RESID 52 (D): C 177.330 177.330 177.774 -0.444 RESID 52 (D): CA 56.960 56.960 57.409 -0.449 RESID 52 (D): CB 40.850 40.850 40.761 0.089 RESID 52 (D): H 8.160 8.160 8.870 -0.710 RESID 53 (G): N 106.660 106.660 105.254 1.406 RESID 53 (G): C 174.870 174.870 174.422 0.448 RESID 53 (G): CA 45.170 45.170 44.870 0.300 RESID 53 (G): H 9.390 9.390 8.489 0.901 RESID 54 (R): N 119.050 119.050 120.598 -1.548 RESID 54 (R): HA 4.695 4.695 4.519 0.176 RESID 54 (R): C 175.350 175.350 175.842 -0.492 RESID 54 (R): CA 54.390 54.390 55.086 -0.696 RESID 54 (R): CB 32.650 32.650 32.175 0.475 RESID 54 (R): H 7.460 7.460 7.368 0.092 RESID 55 (T): N 108.400 108.400 112.480 -4.080 RESID 55 (T): HA 5.240 5.240 5.016 0.224 RESID 55 (T): C 176.560 176.560 176.141 0.419 RESID 55 (T): CA 59.690 59.690 60.696 -1.006 RESID 55 (T): CB 72.260 72.260 70.440 1.820 RESID 55 (T): H 8.730 8.730 8.750 -0.020 RESID 56 (L): N 117.920 117.920 122.046 -4.126 RESID 56 (L): HA 4.060 4.060 4.154 -0.094 RESID 56 (L): C 180.810 180.810 178.875 1.935 RESID 56 (L): CA 58.710 58.710 58.086 0.625 RESID 56 (L): CB 40.370 40.370 41.554 -1.184 RESID 56 (L): H 8.140 8.140 8.473 -0.333 RESID 57 (S): N 113.330 113.330 115.153 -1.823 RESID 57 (S): HA 4.370 4.370 4.128 0.242 RESID 57 (S): C 178.310 178.310 177.040 1.270 RESID 57 (S): CA 61.080 61.080 61.996 -0.916 RESID 57 (S): CB 62.530 62.530 62.680 -0.150 RESID 57 (S): H 8.470 8.470 8.609 -0.139 RESID 58 (D): N 124.190 124.190 121.581 2.609 RESID 58 (D): HA 4.296 4.296 4.318 -0.022 RESID 58 (D): C 177.400 177.400 178.093 -0.693 RESID 58 (D): CA 57.180 57.180 56.948 0.232 RESID 58 (D): CB 40.100 40.100 40.248 -0.149 RESID 58 (D): H 7.930 7.930 7.859 0.071 RESID 59 (Y): N 115.510 115.510 116.696 -1.186 RESID 59 (Y): HA 4.670 4.670 4.347 0.323 RESID 59 (Y): C 174.700 174.700 174.454 0.246 RESID 59 (Y): CA 58.250 58.250 57.679 0.571 RESID 59 (Y): CB 40.070 40.070 37.588 2.482 RESID 59 (Y): H 7.250 7.250 7.207 0.043 RESID 60 (N): N 115.900 115.900 114.689 1.211 RESID 60 (N): HA 4.355 4.355 4.337 0.018 RESID 60 (N): C 174.340 174.340 174.488 -0.148 RESID 60 (N): CA 54.120 54.120 54.114 0.006 RESID 60 (N): CB 37.410 37.410 36.321 1.089 RESID 60 (N): H 8.150 8.150 7.849 0.301 RESID 61 (I): N 118.600 118.600 119.516 -0.916 RESID 61 (I): HA 3.393 3.393 4.029 -0.636 RESID 61 (I): C 174.610 174.610 175.798 -1.188 RESID 61 (I): CA 62.420 62.420 61.666 0.754 RESID 61 (I): CB 36.740 36.740 38.239 -1.499 RESID 61 (I): H 7.250 7.250 7.837 -0.587 RESID 62 (Q): N 124.740 124.740 125.798 -1.058 RESID 62 (Q): HA 4.506 4.506 4.605 -0.099 RESID 62 (Q): C 175.970 175.970 175.072 0.898 RESID 62 (Q): CA 53.660 53.660 53.781 -0.121 RESID 62 (Q): CB 31.650 31.650 30.642 1.008 RESID 62 (Q): H 7.610 7.610 8.413 -0.803 RESID 63 (K): N 120.300 120.300 120.639 -0.339 RESID 63 (K): HA 4.001 4.001 4.243 -0.242 RESID 63 (K): C 175.810 175.810 176.758 -0.948 RESID 63 (K): CA 57.790 57.790 56.890 0.900 RESID 63 (K): CB 32.650 32.650 32.313 0.337 RESID 63 (K): H 8.490 8.490 8.434 0.056 RESID 64 (E): N 113.950 113.950 119.518 -5.568 RESID 64 (E): HA 3.465 3.465 3.261 0.204 RESID 64 (E): C 175.250 175.250 176.361 -1.111 RESID 64 (E): CA 57.890 57.890 57.962 -0.072 RESID 64 (E): CB 25.900 25.900 28.415 -2.514 RESID 64 (E): H 9.280 9.280 8.889 0.391 RESID 65 (S): N 114.730 114.730 116.019 -1.289 RESID 65 (S): HA 4.640 4.640 4.319 0.321 RESID 65 (S): C 172.160 172.160 173.292 -1.132 RESID 65 (S): CA 60.890 60.890 59.501 1.389 RESID 65 (S): CB 64.910 64.910 64.269 0.641 RESID 65 (S): H 7.670 7.670 7.361 0.309 RESID 66 (T): N 117.110 117.110 119.306 -2.196 RESID 66 (T): HA 5.270 5.270 5.295 -0.025 RESID 66 (T): C 173.950 173.950 174.164 -0.214 RESID 66 (T): CA 62.340 62.340 61.690 0.650 RESID 66 (T): CB 70.080 70.080 70.707 -0.627 RESID 66 (T): H 8.730 8.730 8.426 0.304 RESID 67 (L): N 127.110 127.110 126.997 0.113 RESID 67 (L): HA 5.060 5.060 4.754 0.306 RESID 67 (L): C 175.770 175.770 175.320 0.450 RESID 67 (L): CA 53.900 53.900 53.978 -0.078 RESID 67 (L): CB 44.260 44.260 45.214 -0.954 RESID 67 (L): H 9.410 9.410 9.189 0.221 RESID 68 (H): N 118.380 118.380 121.682 -3.302 RESID 68 (H): HA 5.240 5.240 5.339 -0.099 RESID 68 (H): C 173.150 173.150 173.953 -0.803 RESID 68 (H): CA 55.000 55.000 54.381 0.619 RESID 68 (H): CB 30.530 30.530 31.898 -1.368 RESID 68 (H): H 9.230 9.230 9.307 -0.077 RESID 69 (L): N 124.460 124.460 129.501 -5.041 RESID 69 (L): HA 5.190 5.190 4.875 0.315 RESID 69 (L): C 175.270 175.270 174.079 1.191 RESID 69 (L): CA 53.890 53.890 53.610 0.280 RESID 69 (L): CB 44.380 44.380 44.033 0.347 RESID 69 (L): H 8.340 8.340 8.997 -0.657 RESID 70 (V): N 126.940 126.940 126.296 0.644 RESID 70 (V): HA 4.350 4.350 4.230 0.120 RESID 70 (V): C 174.000 174.000 174.533 -0.533 RESID 70 (V): CA 60.800 60.800 60.375 0.425 RESID 70 (V): CB 34.910 34.910 35.105 -0.195 RESID 70 (V): H 9.200 9.200 8.935 0.265 RESID 71 (L): N 123.130 123.130 125.949 -2.819 RESID 71 (L): HA 5.060 5.060 4.896 0.164 RESID 71 (L): C 177.830 177.830 177.063 0.767 RESID 71 (L): CA 53.940 53.940 53.809 0.132 RESID 71 (L): CB 42.850 42.850 42.129 0.721 RESID 71 (L): H 8.120 8.120 8.392 -0.272 RESID 72 (R): N 123.490 123.490 125.520 -2.030 RESID 72 (R): HA 4.301 4.301 4.364 -0.063 RESID 72 (R): C 175.350 175.350 175.422 -0.072 RESID 72 (R): CA 55.610 55.610 55.809 -0.199 RESID 72 (R): CB 31.350 31.350 30.596 0.754 RESID 72 (R): H 8.580 8.580 8.509 0.071 N HA C CA CB H RESID 3 (I): -0.236 -0.473 -0.950 0.535 -0.176 -0.082 RESID 4 (F): 0.207 0.253 0.597 -0.275 -0.862 -0.085 RESID 5 (V): -1.300 -0.477 -0.644 -0.264 -0.019 0.141 RESID 6 (K): -0.566 0.103 0.297 0.430 0.691 -0.395 RESID 7 (T): 0.816 0.051 -0.169 0.366 -0.420 -0.269 RESID 8 (L): 2.852 -0.041 2.028 0.427 0.239 0.657 RESID 9 (T): -3.011 -0.038 0.125 -0.043 0.154 0.265 RESID 10 (G): -2.181 ----- 0.218 -0.147 ----- -0.684 RESID 11 (K): 1.341 -0.075 0.466 0.384 0.188 -0.421 RESID 12 (T): 2.818 -0.142 -0.008 0.995 -0.325 0.470 RESID 13 (I): 0.888 0.055 0.064 -0.258 -1.372 0.226 RESID 14 (T): -0.429 -0.075 -0.293 -0.458 0.067 0.229 RESID 15 (L): -2.181 0.020 -0.715 -0.782 1.420 -0.016 RESID 16 (E): -2.118 -0.464 0.038 -0.376 -1.466 -0.512 RESID 17 (V): -3.539 -0.220 -0.320 -0.523 0.597 -0.179 RESID 18 (E): -3.308 0.238 0.704 0.136 0.545 -0.050 RESID 19 (P): ----- -0.126 -2.238 -0.080 -0.057 ----- RESID 20 (S): -7.845 -0.105 0.459 -1.617 0.292 -1.175 RESID 21 (D): -0.285 0.031 0.609 0.261 -0.558 0.336 RESID 22 (T): -4.300 0.254 0.409 -2.221 0.624 -0.337 RESID 23 (I): -2.403 -0.103 1.795 -2.988 -3.656 0.232 RESID 24 (E): -0.570 0.133 0.185 0.162 -1.074 1.714 RESID 25 (N): 3.197 0.051 0.358 -0.111 -0.257 0.288 RESID 26 (V): 1.470 -0.327 0.246 1.482 -0.709 -0.190 RESID 27 (K): -2.193 0.449 1.610 -0.659 1.536 -0.021 RESID 28 (A): 1.998 0.034 1.090 0.344 -0.813 -0.084 RESID 29 (K): 2.556 0.004 2.224 1.180 0.688 0.168 RESID 30 (I): 1.438 -0.308 1.051 2.217 -1.401 0.316 RESID 31 (Q): 3.122 -0.111 0.562 0.399 -0.796 0.109 RESID 32 (D): 0.135 -0.036 -0.515 0.361 -0.258 0.007 RESID 33 (K): -3.521 0.099 -0.150 -0.024 0.928 0.091 RESID 34 (E): -0.821 0.145 0.882 -1.081 0.831 0.583 RESID 35 (G): -1.154 ----- -0.109 0.068 ----- 0.168 RESID 36 (I): -0.514 0.201 -0.344 -0.018 2.121 -1.310 RESID 37 (P): ----- 0.204 0.403 -0.417 0.381 ----- RESID 38 (P): ----- -0.047 -0.055 0.391 1.167 ----- RESID 39 (D): -2.607 0.097 -0.424 -1.299 -0.135 -0.203 RESID 40 (Q): -0.938 0.107 0.086 -0.156 -0.037 0.072 RESID 41 (Q): -2.244 -0.068 1.168 0.073 2.047 0.111 RESID 42 (R): -1.716 -0.113 -0.409 0.296 -0.312 -0.245 RESID 43 (L): -3.164 ----- -0.596 -1.307 2.603 -0.011 RESID 44 (I): 1.071 0.261 0.778 -1.484 -0.440 0.073 RESID 45 (F): -3.832 0.818 -1.094 -4.319 3.935 0.375 RESID 46 (A): 14.283 -0.577 -0.377 0.045 -3.232 0.393 RESID 47 (G): -4.042 ----- 0.375 0.295 ----- -0.009 RESID 48 (K): 0.595 0.008 -0.319 -0.763 -1.004 0.134 RESID 49 (Q): -1.245 0.015 0.500 0.227 -0.351 0.143 RESID 50 (L): -1.104 -0.273 0.150 -0.444 -0.461 -0.170 RESID 51 (E): 1.788 -0.193 -0.979 1.414 -1.370 0.099 RESID 52 (D): -4.147 -0.037 -0.444 -0.449 0.089 -0.710 RESID 53 (G): 1.406 ----- 0.448 0.300 ----- 0.901 RESID 54 (R): -1.548 0.176 -0.492 -0.696 0.475 0.092 RESID 55 (T): -4.080 0.224 0.419 -1.006 1.820 -0.020 RESID 56 (L): -4.126 -0.094 1.935 0.625 -1.184 -0.333 RESID 57 (S): -1.823 0.242 1.270 -0.916 -0.150 -0.139 RESID 58 (D): 2.609 -0.022 -0.693 0.232 -0.149 0.071 RESID 59 (Y): -1.186 0.323 0.246 0.571 2.482 0.043 RESID 60 (N): 1.211 0.018 -0.148 0.006 1.089 0.301 RESID 61 (I): -0.916 -0.636 -1.188 0.754 -1.499 -0.587 RESID 62 (Q): -1.058 -0.099 0.898 -0.121 1.008 -0.803 RESID 63 (K): -0.339 -0.242 -0.948 0.900 0.337 0.056 RESID 64 (E): -5.568 0.204 -1.111 -0.072 -2.514 0.391 RESID 65 (S): -1.289 0.321 -1.132 1.389 0.641 0.309 RESID 66 (T): -2.196 -0.025 -0.214 0.650 -0.627 0.304 RESID 67 (L): 0.113 0.306 0.450 -0.078 -0.954 0.221 RESID 68 (H): -3.302 -0.099 -0.803 0.619 -1.368 -0.077 RESID 69 (L): -5.041 0.315 1.191 0.280 0.347 -0.657 RESID 70 (V): 0.644 0.120 -0.533 0.425 -0.195 0.265 RESID 71 (L): -2.819 0.164 0.767 0.132 0.721 -0.272 RESID 72 (R): -2.030 -0.063 -0.072 -0.199 0.754 0.071 DATA CS_STAT_INFO N RMS: 3.097 ppm Count: 68 Average Difference: 0.793 +/- 3.016 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 74 Average Difference: -0.024 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.832 ppm Count: 71 Average Difference: -0.120 +/- 0.829 ppm DATA CS_STAT_INFO CA RMS: 0.965 ppm Count: 71 Average Difference: 0.084 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 67 Average Difference: -0.016 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 68 Average Difference: -0.015 +/- 0.447 ppm ############################################################################ For conformer 188: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.985 2.235 RESID 2 (Q): HA 5.249 5.249 5.442 -0.193 RESID 2 (Q): C 175.920 175.920 176.078 -0.158 RESID 2 (Q): CA 55.080 55.080 54.995 0.085 RESID 2 (Q): CB 30.760 30.760 30.219 0.541 RESID 2 (Q): H 8.900 8.900 8.773 0.127 RESID 3 (I): N 115.340 115.340 115.896 -0.556 RESID 3 (I): HA 4.213 4.213 4.390 -0.177 RESID 3 (I): C 172.450 172.450 173.493 -1.043 RESID 3 (I): CA 59.570 59.570 59.346 0.224 RESID 3 (I): CB 42.210 42.210 42.035 0.175 RESID 3 (I): H 8.320 8.320 8.379 -0.059 RESID 4 (F): N 118.110 118.110 119.978 -1.868 RESID 4 (F): HA 5.630 5.630 5.547 0.083 RESID 4 (F): C 175.320 175.320 174.989 0.331 RESID 4 (F): CA 55.210 55.210 54.502 0.708 RESID 4 (F): CB 41.480 41.480 41.591 -0.111 RESID 4 (F): H 8.610 8.610 8.652 -0.042 RESID 5 (V): N 121.000 121.000 122.544 -1.544 RESID 5 (V): HA 4.725 4.725 4.534 0.191 RESID 5 (V): C 174.870 174.870 174.436 0.434 RESID 5 (V): CA 60.620 60.620 61.336 -0.716 RESID 5 (V): CB 34.230 34.230 34.508 -0.278 RESID 5 (V): H 9.300 9.300 9.363 -0.063 RESID 6 (K): N 127.520 127.520 128.294 -0.774 RESID 6 (K): HA 5.367 5.367 5.181 0.186 RESID 6 (K): C 177.140 177.140 175.941 1.199 RESID 6 (K): CA 54.520 54.520 54.447 0.073 RESID 6 (K): CB 35.050 35.050 35.531 -0.481 RESID 6 (K): H 8.820 8.820 9.191 -0.371 RESID 7 (T): N 115.400 115.400 118.001 -2.601 RESID 7 (T): HA 4.970 4.970 4.931 0.039 RESID 7 (T): C 176.910 176.910 176.126 0.784 RESID 7 (T): CA 60.470 60.470 60.556 -0.085 RESID 7 (T): CB 70.630 70.630 70.577 0.053 RESID 7 (T): H 8.730 8.730 8.495 0.235 RESID 8 (L): N 121.330 121.330 122.243 -0.913 RESID 8 (L): HA 4.310 4.310 4.423 -0.113 RESID 8 (L): C 178.800 178.800 177.274 1.526 RESID 8 (L): CA 57.580 57.580 56.740 0.840 RESID 8 (L): CB 41.970 41.970 42.179 -0.209 RESID 8 (L): H 9.100 9.100 8.528 0.572 RESID 9 (T): N 105.590 105.590 108.380 -2.790 RESID 9 (T): HA 4.428 4.428 4.371 0.057 RESID 9 (T): C 175.520 175.520 175.354 0.166 RESID 9 (T): CA 61.400 61.400 61.577 -0.177 RESID 9 (T): CB 69.140 69.140 69.321 -0.181 RESID 9 (T): H 7.630 7.630 7.426 0.204 RESID 10 (G): N 108.890 108.890 111.273 -2.383 RESID 10 (G): C 174.070 174.070 173.758 0.312 RESID 10 (G): CA 45.460 45.460 45.088 0.372 RESID 10 (G): H 7.810 7.810 7.908 -0.098 RESID 11 (K): N 121.600 121.600 121.789 -0.189 RESID 11 (K): HA 4.361 4.361 4.552 -0.191 RESID 11 (K): C 175.940 175.940 176.043 -0.103 RESID 11 (K): CA 56.280 56.280 54.683 1.597 RESID 11 (K): CB 33.200 33.200 33.415 -0.215 RESID 11 (K): H 7.280 7.280 8.003 -0.723 RESID 12 (T): N 120.440 120.440 121.691 -1.251 RESID 12 (T): HA 5.046 5.046 4.772 0.274 RESID 12 (T): C 174.320 174.320 174.679 -0.359 RESID 12 (T): CA 62.390 62.390 63.140 -0.750 RESID 12 (T): CB 69.910 69.910 69.323 0.587 RESID 12 (T): H 8.650 8.650 8.495 0.155 RESID 13 (I): N 127.110 127.110 123.680 3.430 RESID 13 (I): HA 4.544 4.544 4.766 -0.222 RESID 13 (I): C 175.220 175.220 174.719 0.501 RESID 13 (I): CA 59.980 59.980 59.365 0.615 RESID 13 (I): CB 40.950 40.950 41.872 -0.922 RESID 13 (I): H 9.450 9.450 9.000 0.450 RESID 14 (T): N 121.520 121.520 120.387 1.133 RESID 14 (T): HA 4.964 4.964 5.503 -0.539 RESID 14 (T): C 173.790 173.790 174.207 -0.417 RESID 14 (T): CA 61.940 61.940 61.456 0.484 RESID 14 (T): CB 69.650 69.650 70.329 -0.679 RESID 14 (T): H 8.710 8.710 8.268 0.442 RESID 15 (L): N 124.800 124.800 126.779 -1.979 RESID 15 (L): HA 4.780 4.780 4.789 -0.009 RESID 15 (L): C 174.670 174.670 175.593 -0.923 RESID 15 (L): CA 52.830 52.830 53.542 -0.712 RESID 15 (L): CB 47.070 47.070 45.221 1.849 RESID 15 (L): H 8.710 8.710 8.762 -0.052 RESID 16 (E): N 122.160 122.160 121.634 0.526 RESID 16 (E): HA 4.917 4.917 5.254 -0.337 RESID 16 (E): C 175.860 175.860 176.231 -0.371 RESID 16 (E): CA 54.820 54.820 56.107 -1.287 RESID 16 (E): CB 29.450 29.450 30.880 -1.430 RESID 16 (E): H 8.140 8.140 8.741 -0.601 RESID 17 (V): N 117.210 117.210 118.490 -1.280 RESID 17 (V): HA 4.714 4.714 4.936 -0.222 RESID 17 (V): C 174.160 174.160 174.797 -0.637 RESID 17 (V): CA 58.430 58.430 59.121 -0.691 RESID 17 (V): CB 36.400 36.400 35.900 0.500 RESID 17 (V): H 8.900 8.900 8.844 0.056 RESID 18 (E): N 118.990 118.990 120.647 -1.657 RESID 18 (E): HA 5.079 5.079 4.774 0.305 RESID 18 (E): C 176.160 176.160 175.619 0.541 RESID 18 (E): CA 52.720 52.720 52.728 -0.008 RESID 18 (E): CB 30.310 30.310 30.026 0.284 RESID 18 (E): H 8.640 8.640 8.882 -0.242 RESID 19 (P): HA 4.141 4.141 4.359 -0.218 RESID 19 (P): C 175.310 175.310 177.529 -2.219 RESID 19 (P): CA 65.470 65.470 64.882 0.588 RESID 19 (P): CB 31.950 31.950 31.761 0.189 RESID 20 (S): N 103.400 103.400 112.714 -9.314 RESID 20 (S): HA 4.370 4.370 4.292 0.078 RESID 20 (S): C 174.660 174.660 174.369 0.291 RESID 20 (S): CA 57.400 57.400 58.681 -1.281 RESID 20 (S): CB 63.370 63.370 62.402 0.968 RESID 20 (S): H 7.040 7.040 8.056 -1.016 RESID 21 (D): N 123.480 123.480 123.431 0.049 RESID 21 (D): HA 4.695 4.695 4.871 -0.176 RESID 21 (D): C 176.360 176.360 175.837 0.523 RESID 21 (D): CA 55.700 55.700 54.057 1.643 RESID 21 (D): CB 40.800 40.800 42.617 -1.817 RESID 21 (D): H 8.030 8.030 7.993 0.037 RESID 22 (T): N 108.800 108.800 112.568 -3.768 RESID 22 (T): HA 4.920 4.920 5.030 -0.110 RESID 22 (T): C 176.750 176.750 176.181 0.569 RESID 22 (T): CA 59.690 59.690 60.649 -0.959 RESID 22 (T): CB 71.200 71.200 70.953 0.247 RESID 22 (T): H 7.900 7.900 8.255 -0.355 RESID 23 (I): N 121.190 121.190 123.623 -2.433 RESID 23 (I): HA 3.657 3.657 3.771 -0.114 RESID 23 (I): C 179.040 179.040 177.799 1.241 RESID 23 (I): CA 62.260 62.260 62.807 -0.548 RESID 23 (I): CB 34.350 34.350 36.296 -1.946 RESID 23 (I): H 8.560 8.560 8.943 -0.383 RESID 24 (E): N 120.830 120.830 120.887 -0.057 RESID 24 (E): HA 3.917 3.917 3.874 0.043 RESID 24 (E): C 178.640 178.640 178.545 0.095 RESID 24 (E): CA 60.220 60.220 60.254 -0.034 RESID 24 (E): CB 28.280 28.280 29.414 -1.134 RESID 24 (E): H 9.760 9.760 8.601 1.159 RESID 25 (N): N 120.570 120.570 118.224 2.346 RESID 25 (N): HA 4.525 4.525 4.449 0.076 RESID 25 (N): C 178.380 178.380 177.787 0.593 RESID 25 (N): CA 56.060 56.060 56.236 -0.176 RESID 25 (N): CB 38.450 38.450 38.663 -0.213 RESID 25 (N): H 7.920 7.920 7.857 0.063 RESID 26 (V): N 121.710 121.710 120.963 0.747 RESID 26 (V): HA 3.397 3.397 3.487 -0.090 RESID 26 (V): C 177.950 177.950 177.720 0.230 RESID 26 (V): CA 67.660 67.660 66.925 0.735 RESID 26 (V): CB 30.840 30.840 31.688 -0.848 RESID 26 (V): H 8.070 8.070 8.392 -0.322 RESID 27 (K): N 118.860 118.860 119.610 -0.750 RESID 27 (K): HA 4.580 4.580 4.063 0.517 RESID 27 (K): C 180.550 180.550 179.290 1.260 RESID 27 (K): CA 59.250 59.250 59.665 -0.415 RESID 27 (K): CB 33.730 33.730 32.150 1.581 RESID 27 (K): H 8.560 8.560 8.491 0.069 RESID 28 (A): N 123.440 123.440 121.551 1.889 RESID 28 (A): HA 4.160 4.160 4.152 0.008 RESID 28 (A): C 180.300 180.300 179.425 0.875 RESID 28 (A): CA 55.370 55.370 54.833 0.537 RESID 28 (A): CB 17.710 17.710 18.552 -0.843 RESID 28 (A): H 8.060 8.060 8.538 -0.478 RESID 29 (K): N 119.940 119.940 119.469 0.471 RESID 29 (K): HA 4.207 4.207 4.060 0.147 RESID 29 (K): C 180.320 180.320 179.292 1.028 RESID 29 (K): CA 59.650 59.650 59.242 0.409 RESID 29 (K): CB 33.290 33.290 32.472 0.818 RESID 29 (K): H 7.850 7.850 7.836 0.014 RESID 30 (I): N 121.080 121.080 120.602 0.478 RESID 30 (I): HA 3.507 3.507 3.632 -0.125 RESID 30 (I): C 178.310 178.310 177.301 1.009 RESID 30 (I): CA 66.150 66.150 65.184 0.966 RESID 30 (I): CB 36.800 36.800 37.797 -0.997 RESID 30 (I): H 8.280 8.280 8.525 -0.245 RESID 31 (Q): N 123.490 123.490 120.530 2.960 RESID 31 (Q): HA 3.829 3.829 4.113 -0.284 RESID 31 (Q): C 178.890 178.890 178.407 0.483 RESID 31 (Q): CA 60.000 60.000 58.882 1.118 RESID 31 (Q): CB 27.720 27.720 28.574 -0.854 RESID 31 (Q): H 8.580 8.580 8.127 0.453 RESID 32 (D): N 119.360 119.360 119.975 -0.615 RESID 32 (D): HA 4.354 4.354 4.416 -0.062 RESID 32 (D): C 177.250 177.250 177.576 -0.326 RESID 32 (D): CA 57.190 57.190 56.793 0.397 RESID 32 (D): CB 40.580 40.580 40.723 -0.143 RESID 32 (D): H 8.010 8.010 8.034 -0.024 RESID 33 (K): N 115.130 115.130 117.917 -2.787 RESID 33 (K): HA 4.337 4.337 4.365 -0.028 RESID 33 (K): C 177.870 177.870 178.120 -0.250 RESID 33 (K): CA 58.050 58.050 57.629 0.421 RESID 33 (K): CB 34.170 34.170 33.494 0.676 RESID 33 (K): H 7.430 7.430 7.638 -0.208 RESID 34 (E): N 113.870 113.870 114.702 -0.832 RESID 34 (E): HA 4.625 4.625 4.504 0.121 RESID 34 (E): C 177.840 177.840 177.162 0.678 RESID 34 (E): CA 55.170 55.170 55.898 -0.728 RESID 34 (E): CB 32.660 32.660 32.192 0.468 RESID 34 (E): H 8.740 8.740 8.206 0.534 RESID 35 (G): N 108.650 108.650 109.903 -1.253 RESID 35 (G): C 173.960 173.960 174.168 -0.208 RESID 35 (G): CA 46.080 46.080 45.923 0.157 RESID 35 (G): H 8.530 8.530 8.596 -0.066 RESID 36 (I): N 119.880 119.880 117.304 2.576 RESID 36 (I): HA 4.445 4.445 4.545 -0.100 RESID 36 (I): C 173.590 173.590 174.063 -0.473 RESID 36 (I): CA 57.750 57.750 57.520 0.230 RESID 36 (I): CB 40.580 40.580 38.742 1.838 RESID 36 (I): H 6.150 6.150 7.422 -1.272 RESID 37 (P): HA 4.634 4.634 4.611 0.023 RESID 37 (P): C 176.940 176.940 176.026 0.914 RESID 37 (P): CA 61.660 61.660 61.638 0.022 RESID 37 (P): CB 31.850 31.850 30.871 0.979 RESID 38 (P): HA 4.117 4.117 4.185 -0.068 RESID 38 (P): C 178.320 178.320 178.460 -0.140 RESID 38 (P): CA 66.260 66.260 65.702 0.558 RESID 38 (P): CB 32.890 32.890 31.728 1.162 RESID 39 (D): N 113.380 113.380 114.889 -1.509 RESID 39 (D): HA 4.430 4.430 4.452 -0.022 RESID 39 (D): C 177.090 177.090 177.054 0.036 RESID 39 (D): CA 55.640 55.640 56.797 -1.157 RESID 39 (D): CB 39.540 39.540 40.049 -0.509 RESID 39 (D): H 8.550 8.550 8.724 -0.174 RESID 40 (Q): N 116.780 116.780 115.789 0.991 RESID 40 (Q): HA 4.464 4.464 4.404 0.060 RESID 40 (Q): C 175.380 175.380 175.152 0.228 RESID 40 (Q): CA 55.640 55.640 55.590 0.050 RESID 40 (Q): CB 30.140 30.140 30.244 -0.104 RESID 40 (Q): H 7.820 7.820 7.634 0.186 RESID 41 (Q): N 117.720 117.720 120.133 -2.413 RESID 41 (Q): HA 4.244 4.244 4.585 -0.341 RESID 41 (Q): C 176.300 176.300 175.133 1.167 RESID 41 (Q): CA 56.470 56.470 56.507 -0.037 RESID 41 (Q): CB 31.650 31.650 29.978 1.672 RESID 41 (Q): H 7.480 7.480 7.414 0.066 RESID 42 (R): N 122.680 122.680 123.313 -0.633 RESID 42 (R): HA 4.500 4.500 4.637 -0.137 RESID 42 (R): C 174.050 174.050 173.689 0.361 RESID 42 (R): CA 55.050 55.050 54.923 0.127 RESID 42 (R): CB 31.750 31.750 33.418 -1.668 RESID 42 (R): H 8.530 8.530 8.670 -0.140 RESID 43 (L): N 124.040 124.040 126.245 -2.205 RESID 43 (L): C 175.290 175.290 176.002 -0.712 RESID 43 (L): CA 52.980 52.980 54.324 -1.344 RESID 43 (L): CB 45.790 45.790 43.806 1.984 RESID 43 (L): H 8.820 8.820 8.747 0.073 RESID 44 (I): N 121.920 121.920 120.850 1.070 RESID 44 (I): HA 4.992 4.992 4.776 0.216 RESID 44 (I): C 176.060 176.060 174.077 1.983 RESID 44 (I): CA 58.980 58.980 60.642 -1.662 RESID 44 (I): CB 41.420 41.420 41.318 0.102 RESID 44 (I): H 9.030 9.030 9.151 -0.121 RESID 45 (F): N 125.390 125.390 127.272 -1.882 RESID 45 (F): HA 5.045 5.045 5.046 -0.001 RESID 45 (F): C 174.470 174.470 174.565 -0.095 RESID 45 (F): CA 57.020 57.020 55.846 1.174 RESID 45 (F): CB 43.760 43.760 43.418 0.342 RESID 45 (F): H 8.830 8.830 8.859 -0.029 RESID 46 (A): N 132.200 132.200 128.160 4.040 RESID 46 (A): HA 3.690 3.690 3.559 0.131 RESID 46 (A): C 177.290 177.290 177.768 -0.478 RESID 46 (A): CA 52.540 52.540 52.324 0.216 RESID 46 (A): CB 16.570 16.570 16.294 0.275 RESID 46 (A): H 8.810 8.810 8.497 0.313 RESID 47 (G): N 102.340 102.340 104.423 -2.083 RESID 47 (G): C 173.810 173.810 174.240 -0.430 RESID 47 (G): CA 45.350 45.350 45.039 0.311 RESID 47 (G): H 8.130 8.130 8.384 -0.254 RESID 48 (K): N 121.570 121.570 121.298 0.272 RESID 48 (K): HA 4.622 4.622 4.624 -0.002 RESID 48 (K): C 174.700 174.700 175.187 -0.487 RESID 48 (K): CA 54.550 54.550 54.335 0.215 RESID 48 (K): CB 34.530 34.530 34.133 0.397 RESID 48 (K): H 7.980 7.980 8.038 -0.058 RESID 49 (Q): N 122.410 122.410 125.348 -2.938 RESID 49 (Q): HA 4.560 4.560 4.205 0.355 RESID 49 (Q): C 175.670 175.670 175.237 0.433 RESID 49 (Q): CA 55.740 55.740 56.540 -0.800 RESID 49 (Q): CB 29.000 29.000 29.033 -0.033 RESID 49 (Q): H 8.600 8.600 8.558 0.042 RESID 50 (L): N 125.520 125.520 128.475 -2.955 RESID 50 (L): HA 4.090 4.090 4.400 -0.310 RESID 50 (L): C 176.660 176.660 175.661 0.999 RESID 50 (L): CA 54.240 54.240 53.473 0.767 RESID 50 (L): CB 41.570 41.570 42.920 -1.350 RESID 50 (L): H 8.530 8.530 8.617 -0.087 RESID 51 (E): N 122.940 122.940 120.827 2.113 RESID 51 (E): HA 4.488 4.488 4.679 -0.191 RESID 51 (E): C 175.870 175.870 176.514 -0.644 RESID 51 (E): CA 55.960 55.960 54.892 1.067 RESID 51 (E): CB 31.570 31.570 32.053 -0.483 RESID 51 (E): H 8.400 8.400 8.807 -0.407 RESID 52 (D): N 120.030 120.030 125.678 -5.648 RESID 52 (D): HA 4.359 4.359 4.394 -0.035 RESID 52 (D): C 177.330 177.330 177.582 -0.252 RESID 52 (D): CA 56.960 56.960 57.151 -0.191 RESID 52 (D): CB 40.850 40.850 40.607 0.243 RESID 52 (D): H 8.160 8.160 8.837 -0.677 RESID 53 (G): N 106.660 106.660 105.855 0.805 RESID 53 (G): C 174.870 174.870 173.994 0.876 RESID 53 (G): CA 45.170 45.170 44.946 0.224 RESID 53 (G): H 9.390 9.390 8.544 0.846 RESID 54 (R): N 119.050 119.050 120.196 -1.146 RESID 54 (R): HA 4.695 4.695 4.717 -0.022 RESID 54 (R): C 175.350 175.350 175.252 0.098 RESID 54 (R): CA 54.390 54.390 53.765 0.625 RESID 54 (R): CB 32.650 32.650 33.210 -0.560 RESID 54 (R): H 7.460 7.460 7.444 0.016 RESID 55 (T): N 108.400 108.400 112.625 -4.225 RESID 55 (T): HA 5.240 5.240 5.115 0.125 RESID 55 (T): C 176.560 176.560 176.189 0.371 RESID 55 (T): CA 59.690 59.690 60.046 -0.356 RESID 55 (T): CB 72.260 72.260 71.133 1.127 RESID 55 (T): H 8.730 8.730 9.073 -0.343 RESID 56 (L): N 117.920 117.920 122.585 -4.665 RESID 56 (L): HA 4.060 4.060 3.886 0.174 RESID 56 (L): C 180.810 180.810 178.909 1.901 RESID 56 (L): CA 58.710 58.710 58.618 0.092 RESID 56 (L): CB 40.370 40.370 41.286 -0.916 RESID 56 (L): H 8.140 8.140 8.918 -0.778 RESID 57 (S): N 113.330 113.330 114.257 -0.927 RESID 57 (S): HA 4.370 4.370 4.174 0.196 RESID 57 (S): C 178.310 178.310 176.818 1.492 RESID 57 (S): CA 61.080 61.080 62.127 -1.047 RESID 57 (S): CB 62.530 62.530 62.646 -0.116 RESID 57 (S): H 8.470 8.470 8.025 0.445 RESID 58 (D): N 124.190 124.190 122.241 1.949 RESID 58 (D): HA 4.296 4.296 4.280 0.016 RESID 58 (D): C 177.400 177.400 177.460 -0.060 RESID 58 (D): CA 57.180 57.180 56.951 0.229 RESID 58 (D): CB 40.100 40.100 40.472 -0.372 RESID 58 (D): H 7.930 7.930 7.624 0.306 RESID 59 (Y): N 115.510 115.510 115.994 -0.484 RESID 59 (Y): HA 4.670 4.670 4.594 0.076 RESID 59 (Y): C 174.700 174.700 174.634 0.066 RESID 59 (Y): CA 58.250 58.250 57.223 1.027 RESID 59 (Y): CB 40.070 40.070 38.002 2.068 RESID 59 (Y): H 7.250 7.250 7.293 -0.043 RESID 60 (N): N 115.900 115.900 114.603 1.297 RESID 60 (N): HA 4.355 4.355 4.364 -0.009 RESID 60 (N): C 174.340 174.340 174.723 -0.383 RESID 60 (N): CA 54.120 54.120 54.157 -0.037 RESID 60 (N): CB 37.410 37.410 37.049 0.361 RESID 60 (N): H 8.150 8.150 8.083 0.067 RESID 61 (I): N 118.600 118.600 118.463 0.137 RESID 61 (I): HA 3.393 3.393 3.848 -0.455 RESID 61 (I): C 174.610 174.610 176.018 -1.408 RESID 61 (I): CA 62.420 62.420 60.732 1.688 RESID 61 (I): CB 36.740 36.740 36.816 -0.076 RESID 61 (I): H 7.250 7.250 7.669 -0.419 RESID 62 (Q): N 124.740 124.740 126.731 -1.991 RESID 62 (Q): HA 4.506 4.506 4.543 -0.037 RESID 62 (Q): C 175.970 175.970 175.916 0.054 RESID 62 (Q): CA 53.660 53.660 54.497 -0.837 RESID 62 (Q): CB 31.650 31.650 30.587 1.063 RESID 62 (Q): H 7.610 7.610 8.176 -0.566 RESID 63 (K): N 120.300 120.300 120.176 0.124 RESID 63 (K): HA 4.001 4.001 4.096 -0.095 RESID 63 (K): C 175.810 175.810 176.751 -0.941 RESID 63 (K): CA 57.790 57.790 56.955 0.835 RESID 63 (K): CB 32.650 32.650 32.323 0.327 RESID 63 (K): H 8.490 8.490 8.557 -0.067 RESID 64 (E): N 113.950 113.950 117.599 -3.649 RESID 64 (E): HA 3.465 3.465 3.084 0.381 RESID 64 (E): C 175.250 175.250 175.740 -0.490 RESID 64 (E): CA 57.890 57.890 57.689 0.201 RESID 64 (E): CB 25.900 25.900 28.253 -2.353 RESID 64 (E): H 9.280 9.280 8.564 0.716 RESID 65 (S): N 114.730 114.730 114.995 -0.265 RESID 65 (S): HA 4.640 4.640 4.441 0.199 RESID 65 (S): C 172.160 172.160 174.034 -1.874 RESID 65 (S): CA 60.890 60.890 59.249 1.641 RESID 65 (S): CB 64.910 64.910 63.862 1.048 RESID 65 (S): H 7.670 7.670 7.662 0.008 RESID 66 (T): N 117.110 117.110 118.539 -1.429 RESID 66 (T): HA 5.270 5.270 5.112 0.158 RESID 66 (T): C 173.950 173.950 174.248 -0.298 RESID 66 (T): CA 62.340 62.340 61.925 0.415 RESID 66 (T): CB 70.080 70.080 69.875 0.205 RESID 66 (T): H 8.730 8.730 8.370 0.360 RESID 67 (L): N 127.110 127.110 126.800 0.310 RESID 67 (L): HA 5.060 5.060 4.695 0.365 RESID 67 (L): C 175.770 175.770 175.468 0.302 RESID 67 (L): CA 53.900 53.900 53.582 0.318 RESID 67 (L): CB 44.260 44.260 43.680 0.580 RESID 67 (L): H 9.410 9.410 9.083 0.327 RESID 68 (H): N 118.380 118.380 120.781 -2.401 RESID 68 (H): HA 5.240 5.240 5.590 -0.350 RESID 68 (H): C 173.150 173.150 173.432 -0.282 RESID 68 (H): CA 55.000 55.000 54.025 0.975 RESID 68 (H): CB 30.530 30.530 32.264 -1.734 RESID 68 (H): H 9.230 9.230 8.708 0.522 RESID 69 (L): N 124.460 124.460 129.319 -4.859 RESID 69 (L): HA 5.190 5.190 5.237 -0.047 RESID 69 (L): C 175.270 175.270 173.887 1.383 RESID 69 (L): CA 53.890 53.890 53.211 0.680 RESID 69 (L): CB 44.380 44.380 45.834 -1.454 RESID 69 (L): H 8.340 8.340 8.790 -0.450 RESID 70 (V): N 126.940 126.940 120.513 6.427 RESID 70 (V): HA 4.350 4.350 4.575 -0.225 RESID 70 (V): C 174.000 174.000 173.491 0.509 RESID 70 (V): CA 60.800 60.800 59.640 1.160 RESID 70 (V): CB 34.910 34.910 35.434 -0.524 RESID 70 (V): H 9.200 9.200 8.814 0.386 RESID 71 (L): N 123.130 123.130 125.339 -2.209 RESID 71 (L): HA 5.060 5.060 4.805 0.255 RESID 71 (L): C 177.830 177.830 176.776 1.054 RESID 71 (L): CA 53.940 53.940 53.686 0.254 RESID 71 (L): CB 42.850 42.850 44.246 -1.396 RESID 71 (L): H 8.120 8.120 8.481 -0.361 RESID 72 (R): N 123.490 123.490 124.061 -0.571 RESID 72 (R): HA 4.301 4.301 4.422 -0.121 RESID 72 (R): C 175.350 175.350 175.199 0.151 RESID 72 (R): CA 55.610 55.610 55.200 0.410 RESID 72 (R): CB 31.350 31.350 30.013 1.337 RESID 72 (R): H 8.580 8.580 8.398 0.182 N HA C CA CB H RESID 3 (I): -0.556 -0.177 -1.043 0.224 0.175 -0.059 RESID 4 (F): -1.868 0.083 0.331 0.708 -0.111 -0.042 RESID 5 (V): -1.544 0.191 0.434 -0.716 -0.278 -0.063 RESID 6 (K): -0.774 0.186 1.199 0.073 -0.481 -0.371 RESID 7 (T): -2.601 0.039 0.784 -0.085 0.053 0.235 RESID 8 (L): -0.913 -0.113 1.526 0.840 -0.209 0.572 RESID 9 (T): -2.790 0.057 0.166 -0.177 -0.181 0.204 RESID 10 (G): -2.383 ----- 0.312 0.372 ----- -0.098 RESID 11 (K): -0.189 -0.191 -0.103 1.597 -0.215 -0.723 RESID 12 (T): -1.251 0.274 -0.359 -0.750 0.587 0.155 RESID 13 (I): 3.430 -0.222 0.501 0.615 -0.922 0.450 RESID 14 (T): 1.133 -0.539 -0.417 0.484 -0.679 0.442 RESID 15 (L): -1.979 -0.009 -0.923 -0.712 1.849 -0.052 RESID 16 (E): 0.526 -0.337 -0.371 -1.287 -1.430 -0.601 RESID 17 (V): -1.280 -0.222 -0.637 -0.691 0.500 0.056 RESID 18 (E): -1.657 0.305 0.541 -0.008 0.284 -0.242 RESID 19 (P): ----- -0.218 -2.219 0.588 0.189 ----- RESID 20 (S): -9.314 0.078 0.291 -1.281 0.968 -1.016 RESID 21 (D): 0.049 -0.176 0.523 1.643 -1.817 0.037 RESID 22 (T): -3.768 -0.110 0.569 -0.959 0.247 -0.355 RESID 23 (I): -2.433 -0.114 1.241 -0.548 -1.946 -0.383 RESID 24 (E): -0.057 0.043 0.095 -0.034 -1.134 1.159 RESID 25 (N): 2.346 0.076 0.593 -0.176 -0.213 0.063 RESID 26 (V): 0.747 -0.090 0.230 0.735 -0.848 -0.322 RESID 27 (K): -0.750 0.517 1.260 -0.415 1.581 0.069 RESID 28 (A): 1.889 0.008 0.875 0.537 -0.843 -0.478 RESID 29 (K): 0.471 0.147 1.028 0.409 0.818 0.014 RESID 30 (I): 0.478 -0.125 1.009 0.966 -0.997 -0.245 RESID 31 (Q): 2.960 -0.284 0.483 1.118 -0.854 0.453 RESID 32 (D): -0.615 -0.062 -0.326 0.397 -0.143 -0.024 RESID 33 (K): -2.787 -0.028 -0.250 0.421 0.676 -0.208 RESID 34 (E): -0.832 0.121 0.678 -0.728 0.468 0.534 RESID 35 (G): -1.253 ----- -0.208 0.157 ----- -0.066 RESID 36 (I): 2.576 -0.100 -0.473 0.230 1.838 -1.272 RESID 37 (P): ----- 0.023 0.914 0.022 0.979 ----- RESID 38 (P): ----- -0.068 -0.140 0.558 1.162 ----- RESID 39 (D): -1.509 -0.022 0.036 -1.157 -0.509 -0.174 RESID 40 (Q): 0.991 0.060 0.228 0.050 -0.104 0.186 RESID 41 (Q): -2.413 -0.341 1.167 -0.037 1.672 0.066 RESID 42 (R): -0.633 -0.137 0.361 0.127 -1.668 -0.140 RESID 43 (L): -2.205 ----- -0.712 -1.344 1.984 0.073 RESID 44 (I): 1.070 0.216 1.983 -1.662 0.102 -0.121 RESID 45 (F): -1.882 -0.001 -0.095 1.174 0.342 -0.029 RESID 46 (A): 4.040 0.131 -0.478 0.216 0.275 0.313 RESID 47 (G): -2.083 ----- -0.430 0.311 ----- -0.254 RESID 48 (K): 0.272 -0.002 -0.487 0.215 0.397 -0.058 RESID 49 (Q): -2.938 0.355 0.433 -0.800 -0.033 0.042 RESID 50 (L): -2.955 -0.310 0.999 0.767 -1.350 -0.087 RESID 51 (E): 2.113 -0.191 -0.644 1.067 -0.483 -0.407 RESID 52 (D): -5.648 -0.035 -0.252 -0.191 0.243 -0.677 RESID 53 (G): 0.805 ----- 0.876 0.224 ----- 0.846 RESID 54 (R): -1.146 -0.022 0.098 0.625 -0.560 0.016 RESID 55 (T): -4.225 0.125 0.371 -0.356 1.127 -0.343 RESID 56 (L): -4.665 0.174 1.901 0.092 -0.916 -0.778 RESID 57 (S): -0.927 0.196 1.492 -1.047 -0.116 0.445 RESID 58 (D): 1.949 0.016 -0.060 0.229 -0.372 0.306 RESID 59 (Y): -0.484 0.076 0.066 1.027 2.068 -0.043 RESID 60 (N): 1.297 -0.009 -0.383 -0.037 0.361 0.067 RESID 61 (I): 0.137 -0.455 -1.408 1.688 -0.076 -0.419 RESID 62 (Q): -1.991 -0.037 0.054 -0.837 1.063 -0.566 RESID 63 (K): 0.124 -0.095 -0.941 0.835 0.327 -0.067 RESID 64 (E): -3.649 0.381 -0.490 0.201 -2.353 0.716 RESID 65 (S): -0.265 0.199 -1.874 1.641 1.048 0.008 RESID 66 (T): -1.429 0.158 -0.298 0.415 0.205 0.360 RESID 67 (L): 0.310 0.365 0.302 0.318 0.580 0.327 RESID 68 (H): -2.401 -0.350 -0.282 0.975 -1.734 0.522 RESID 69 (L): -4.859 -0.047 1.383 0.680 -1.454 -0.450 RESID 70 (V): 6.427 -0.225 0.509 1.160 -0.524 0.386 RESID 71 (L): -2.209 0.255 1.054 0.254 -1.396 -0.361 RESID 72 (R): -0.571 -0.121 0.151 0.410 1.337 0.182 DATA CS_STAT_INFO N RMS: 2.533 ppm Count: 68 Average Difference: 0.799 +/- 2.422 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 74 Average Difference: -0.020 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.818 ppm Count: 71 Average Difference: -0.177 +/- 0.805 ppm DATA CS_STAT_INFO CA RMS: 0.767 ppm Count: 71 Average Difference: -0.161 +/- 0.755 ppm DATA CS_STAT_INFO CB RMS: 1.000 ppm Count: 67 Average Difference: 0.013 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 68 Average Difference: 0.032 +/- 0.419 ppm ############################################################################ For conformer 189: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.679 1.541 RESID 2 (Q): HA 5.249 5.249 5.393 -0.144 RESID 2 (Q): C 175.920 175.920 175.801 0.119 RESID 2 (Q): CA 55.080 55.080 54.566 0.514 RESID 2 (Q): CB 30.760 30.760 30.867 -0.107 RESID 2 (Q): H 8.900 8.900 8.382 0.518 RESID 3 (I): N 115.340 115.340 114.734 0.606 RESID 3 (I): HA 4.213 4.213 4.468 -0.255 RESID 3 (I): C 172.450 172.450 173.379 -0.929 RESID 3 (I): CA 59.570 59.570 59.127 0.443 RESID 3 (I): CB 42.210 42.210 42.133 0.077 RESID 3 (I): H 8.320 8.320 8.739 -0.419 RESID 4 (F): N 118.110 118.110 118.281 -0.171 RESID 4 (F): HA 5.630 5.630 5.474 0.156 RESID 4 (F): C 175.320 175.320 175.304 0.016 RESID 4 (F): CA 55.210 55.210 55.518 -0.308 RESID 4 (F): CB 41.480 41.480 42.113 -0.633 RESID 4 (F): H 8.610 8.610 8.646 -0.036 RESID 5 (V): N 121.000 121.000 121.264 -0.264 RESID 5 (V): HA 4.725 4.725 5.021 -0.296 RESID 5 (V): C 174.870 174.870 174.589 0.281 RESID 5 (V): CA 60.620 60.620 61.166 -0.547 RESID 5 (V): CB 34.230 34.230 34.879 -0.649 RESID 5 (V): H 9.300 9.300 9.325 -0.025 RESID 6 (K): N 127.520 127.520 127.737 -0.217 RESID 6 (K): HA 5.367 5.367 5.625 -0.258 RESID 6 (K): C 177.140 177.140 176.312 0.828 RESID 6 (K): CA 54.520 54.520 54.286 0.234 RESID 6 (K): CB 35.050 35.050 35.278 -0.228 RESID 6 (K): H 8.820 8.820 9.396 -0.576 RESID 7 (T): N 115.400 115.400 114.423 0.977 RESID 7 (T): HA 4.970 4.970 4.826 0.144 RESID 7 (T): C 176.910 176.910 176.618 0.292 RESID 7 (T): CA 60.470 60.470 59.678 0.792 RESID 7 (T): CB 70.630 70.630 71.624 -0.994 RESID 7 (T): H 8.730 8.730 8.744 -0.014 RESID 8 (L): N 121.330 121.330 120.450 0.880 RESID 8 (L): HA 4.310 4.310 4.376 -0.066 RESID 8 (L): C 178.800 178.800 177.851 0.949 RESID 8 (L): CA 57.580 57.580 56.882 0.698 RESID 8 (L): CB 41.970 41.970 41.853 0.117 RESID 8 (L): H 9.100 9.100 9.085 0.015 RESID 9 (T): N 105.590 105.590 108.610 -3.020 RESID 9 (T): HA 4.428 4.428 4.440 -0.012 RESID 9 (T): C 175.520 175.520 175.360 0.160 RESID 9 (T): CA 61.400 61.400 61.469 -0.069 RESID 9 (T): CB 69.140 69.140 69.471 -0.331 RESID 9 (T): H 7.630 7.630 7.648 -0.018 RESID 10 (G): N 108.890 108.890 110.232 -1.342 RESID 10 (G): C 174.070 174.070 173.798 0.272 RESID 10 (G): CA 45.460 45.460 44.773 0.687 RESID 10 (G): H 7.810 7.810 7.643 0.167 RESID 11 (K): N 121.600 121.600 121.342 0.258 RESID 11 (K): HA 4.361 4.361 4.518 -0.157 RESID 11 (K): C 175.940 175.940 175.616 0.324 RESID 11 (K): CA 56.280 56.280 55.667 0.613 RESID 11 (K): CB 33.200 33.200 34.022 -0.822 RESID 11 (K): H 7.280 7.280 8.002 -0.722 RESID 12 (T): N 120.440 120.440 119.963 0.477 RESID 12 (T): HA 5.046 5.046 5.168 -0.122 RESID 12 (T): C 174.320 174.320 174.223 0.097 RESID 12 (T): CA 62.390 62.390 61.258 1.133 RESID 12 (T): CB 69.910 69.910 70.270 -0.360 RESID 12 (T): H 8.650 8.650 8.414 0.236 RESID 13 (I): N 127.110 127.110 122.808 4.302 RESID 13 (I): HA 4.544 4.544 4.662 -0.118 RESID 13 (I): C 175.220 175.220 174.745 0.475 RESID 13 (I): CA 59.980 59.980 59.305 0.675 RESID 13 (I): CB 40.950 40.950 40.604 0.346 RESID 13 (I): H 9.450 9.450 9.289 0.161 RESID 14 (T): N 121.520 121.520 120.416 1.104 RESID 14 (T): HA 4.964 4.964 5.126 -0.162 RESID 14 (T): C 173.790 173.790 173.629 0.161 RESID 14 (T): CA 61.940 61.940 62.336 -0.396 RESID 14 (T): CB 69.650 69.650 69.757 -0.107 RESID 14 (T): H 8.710 8.710 8.647 0.063 RESID 15 (L): N 124.800 124.800 126.619 -1.819 RESID 15 (L): HA 4.780 4.780 4.737 0.043 RESID 15 (L): C 174.670 174.670 174.722 -0.052 RESID 15 (L): CA 52.830 52.830 53.620 -0.789 RESID 15 (L): CB 47.070 47.070 45.322 1.748 RESID 15 (L): H 8.710 8.710 8.895 -0.185 RESID 16 (E): N 122.160 122.160 124.183 -2.023 RESID 16 (E): HA 4.917 4.917 5.133 -0.216 RESID 16 (E): C 175.860 175.860 175.878 -0.018 RESID 16 (E): CA 54.820 54.820 54.117 0.703 RESID 16 (E): CB 29.450 29.450 29.233 0.218 RESID 16 (E): H 8.140 8.140 8.577 -0.437 RESID 17 (V): N 117.210 117.210 118.544 -1.334 RESID 17 (V): HA 4.714 4.714 4.899 -0.184 RESID 17 (V): C 174.160 174.160 174.917 -0.757 RESID 17 (V): CA 58.430 58.430 58.954 -0.524 RESID 17 (V): CB 36.400 36.400 34.941 1.459 RESID 17 (V): H 8.900 8.900 8.835 0.065 RESID 18 (E): N 118.990 118.990 124.497 -5.507 RESID 18 (E): HA 5.079 5.079 4.750 0.329 RESID 18 (E): C 176.160 176.160 175.577 0.583 RESID 18 (E): CA 52.720 52.720 52.566 0.154 RESID 18 (E): CB 30.310 30.310 31.426 -1.116 RESID 18 (E): H 8.640 8.640 9.285 -0.645 RESID 19 (P): HA 4.141 4.141 4.395 -0.254 RESID 19 (P): C 175.310 175.310 177.502 -2.192 RESID 19 (P): CA 65.470 65.470 64.709 0.761 RESID 19 (P): CB 31.950 31.950 31.750 0.200 RESID 20 (S): N 103.400 103.400 112.370 -8.970 RESID 20 (S): HA 4.370 4.370 4.254 0.116 RESID 20 (S): C 174.660 174.660 174.689 -0.029 RESID 20 (S): CA 57.400 57.400 59.486 -2.086 RESID 20 (S): CB 63.370 63.370 62.771 0.599 RESID 20 (S): H 7.040 7.040 8.231 -1.191 RESID 21 (D): N 123.480 123.480 122.475 1.005 RESID 21 (D): HA 4.695 4.695 4.786 -0.091 RESID 21 (D): C 176.360 176.360 176.137 0.223 RESID 21 (D): CA 55.700 55.700 54.233 1.467 RESID 21 (D): CB 40.800 40.800 42.199 -1.399 RESID 21 (D): H 8.030 8.030 7.542 0.488 RESID 22 (T): N 108.800 108.800 112.816 -4.016 RESID 22 (T): HA 4.920 4.920 4.561 0.359 RESID 22 (T): C 176.750 176.750 176.286 0.464 RESID 22 (T): CA 59.690 59.690 62.295 -2.605 RESID 22 (T): CB 71.200 71.200 70.980 0.220 RESID 22 (T): H 7.900 7.900 8.248 -0.348 RESID 23 (I): N 121.190 121.190 123.349 -2.159 RESID 23 (I): HA 3.657 3.657 3.790 -0.133 RESID 23 (I): C 179.040 179.040 177.773 1.267 RESID 23 (I): CA 62.260 62.260 63.178 -0.918 RESID 23 (I): CB 34.350 34.350 36.653 -2.303 RESID 23 (I): H 8.560 8.560 8.721 -0.161 RESID 24 (E): N 120.830 120.830 120.418 0.412 RESID 24 (E): HA 3.917 3.917 3.864 0.053 RESID 24 (E): C 178.640 178.640 178.508 0.132 RESID 24 (E): CA 60.220 60.220 60.061 0.159 RESID 24 (E): CB 28.280 28.280 29.462 -1.182 RESID 24 (E): H 9.760 9.760 8.509 1.251 RESID 25 (N): N 120.570 120.570 117.795 2.775 RESID 25 (N): HA 4.525 4.525 4.535 -0.010 RESID 25 (N): C 178.380 178.380 177.701 0.679 RESID 25 (N): CA 56.060 56.060 56.125 -0.065 RESID 25 (N): CB 38.450 38.450 38.773 -0.323 RESID 25 (N): H 7.920 7.920 7.644 0.276 RESID 26 (V): N 121.710 121.710 119.207 2.503 RESID 26 (V): HA 3.397 3.397 3.800 -0.403 RESID 26 (V): C 177.950 177.950 177.847 0.103 RESID 26 (V): CA 67.660 67.660 65.082 2.578 RESID 26 (V): CB 30.840 30.840 30.651 0.189 RESID 26 (V): H 8.070 8.070 8.048 0.022 RESID 27 (K): N 118.860 118.860 121.087 -2.227 RESID 27 (K): HA 4.580 4.580 4.262 0.318 RESID 27 (K): C 180.550 180.550 179.026 1.524 RESID 27 (K): CA 59.250 59.250 59.648 -0.398 RESID 27 (K): CB 33.730 33.730 32.125 1.605 RESID 27 (K): H 8.560 8.560 7.993 0.567 RESID 28 (A): N 123.440 123.440 122.271 1.169 RESID 28 (A): HA 4.160 4.160 4.067 0.093 RESID 28 (A): C 180.300 180.300 179.387 0.913 RESID 28 (A): CA 55.370 55.370 55.038 0.332 RESID 28 (A): CB 17.710 17.710 18.176 -0.466 RESID 28 (A): H 8.060 8.060 7.593 0.467 RESID 29 (K): N 119.940 119.940 118.653 1.287 RESID 29 (K): HA 4.207 4.207 3.992 0.215 RESID 29 (K): C 180.320 180.320 179.158 1.162 RESID 29 (K): CA 59.650 59.650 59.377 0.273 RESID 29 (K): CB 33.290 33.290 32.287 1.003 RESID 29 (K): H 7.850 7.850 7.866 -0.016 RESID 30 (I): N 121.080 121.080 120.349 0.731 RESID 30 (I): HA 3.507 3.507 3.640 -0.133 RESID 30 (I): C 178.310 178.310 177.402 0.908 RESID 30 (I): CA 66.150 66.150 64.969 1.181 RESID 30 (I): CB 36.800 36.800 37.694 -0.894 RESID 30 (I): H 8.280 8.280 7.621 0.659 RESID 31 (Q): N 123.490 123.490 121.309 2.181 RESID 31 (Q): HA 3.829 3.829 4.032 -0.203 RESID 31 (Q): C 178.890 178.890 178.296 0.594 RESID 31 (Q): CA 60.000 60.000 59.433 0.567 RESID 31 (Q): CB 27.720 27.720 28.475 -0.755 RESID 31 (Q): H 8.580 8.580 8.216 0.364 RESID 32 (D): N 119.360 119.360 118.669 0.691 RESID 32 (D): HA 4.354 4.354 4.450 -0.096 RESID 32 (D): C 177.250 177.250 178.106 -0.856 RESID 32 (D): CA 57.190 57.190 56.631 0.559 RESID 32 (D): CB 40.580 40.580 40.769 -0.189 RESID 32 (D): H 8.010 8.010 8.007 0.003 RESID 33 (K): N 115.130 115.130 117.659 -2.529 RESID 33 (K): HA 4.337 4.337 4.252 0.085 RESID 33 (K): C 177.870 177.870 177.892 -0.022 RESID 33 (K): CA 58.050 58.050 58.486 -0.436 RESID 33 (K): CB 34.170 34.170 33.330 0.840 RESID 33 (K): H 7.430 7.430 7.425 0.005 RESID 34 (E): N 113.870 113.870 114.344 -0.474 RESID 34 (E): HA 4.625 4.625 4.472 0.153 RESID 34 (E): C 177.840 177.840 177.225 0.615 RESID 34 (E): CA 55.170 55.170 56.059 -0.889 RESID 34 (E): CB 32.660 32.660 31.806 0.854 RESID 34 (E): H 8.740 8.740 8.155 0.584 RESID 35 (G): N 108.650 108.650 109.712 -1.062 RESID 35 (G): C 173.960 173.960 174.116 -0.156 RESID 35 (G): CA 46.080 46.080 46.062 0.018 RESID 35 (G): H 8.530 8.530 8.520 0.010 RESID 36 (I): N 119.880 119.880 122.074 -2.194 RESID 36 (I): HA 4.445 4.445 4.391 0.054 RESID 36 (I): C 173.590 173.590 174.459 -0.869 RESID 36 (I): CA 57.750 57.750 57.488 0.262 RESID 36 (I): CB 40.580 40.580 39.332 1.248 RESID 36 (I): H 6.150 6.150 7.582 -1.432 RESID 37 (P): HA 4.634 4.634 4.634 -0.000 RESID 37 (P): C 176.940 176.940 176.097 0.843 RESID 37 (P): CA 61.660 61.660 61.545 0.115 RESID 37 (P): CB 31.850 31.850 31.080 0.770 RESID 38 (P): HA 4.117 4.117 4.165 -0.048 RESID 38 (P): C 178.320 178.320 178.408 -0.088 RESID 38 (P): CA 66.260 66.260 65.661 0.599 RESID 38 (P): CB 32.890 32.890 31.786 1.104 RESID 39 (D): N 113.380 113.380 116.070 -2.690 RESID 39 (D): HA 4.430 4.430 4.488 -0.058 RESID 39 (D): C 177.090 177.090 177.884 -0.794 RESID 39 (D): CA 55.640 55.640 56.487 -0.847 RESID 39 (D): CB 39.540 39.540 40.345 -0.805 RESID 39 (D): H 8.550 8.550 8.566 -0.016 RESID 40 (Q): N 116.780 116.780 117.695 -0.915 RESID 40 (Q): HA 4.464 4.464 4.412 0.052 RESID 40 (Q): C 175.380 175.380 175.245 0.135 RESID 40 (Q): CA 55.640 55.640 55.027 0.613 RESID 40 (Q): CB 30.140 30.140 29.327 0.813 RESID 40 (Q): H 7.820 7.820 7.818 0.002 RESID 41 (Q): N 117.720 117.720 119.399 -1.679 RESID 41 (Q): HA 4.244 4.244 4.560 -0.316 RESID 41 (Q): C 176.300 176.300 175.320 0.980 RESID 41 (Q): CA 56.470 56.470 55.574 0.896 RESID 41 (Q): CB 31.650 31.650 30.599 1.051 RESID 41 (Q): H 7.480 7.480 7.399 0.081 RESID 42 (R): N 122.680 122.680 121.603 1.077 RESID 42 (R): HA 4.500 4.500 4.720 -0.220 RESID 42 (R): C 174.050 174.050 174.822 -0.772 RESID 42 (R): CA 55.050 55.050 54.709 0.341 RESID 42 (R): CB 31.750 31.750 33.840 -2.090 RESID 42 (R): H 8.530 8.530 8.655 -0.125 RESID 43 (L): N 124.040 124.040 122.626 1.414 RESID 43 (L): C 175.290 175.290 175.622 -0.332 RESID 43 (L): CA 52.980 52.980 53.680 -0.700 RESID 43 (L): CB 45.790 45.790 45.455 0.335 RESID 43 (L): H 8.820 8.820 8.752 0.068 RESID 44 (I): N 121.920 121.920 121.670 0.250 RESID 44 (I): HA 4.992 4.992 5.036 -0.044 RESID 44 (I): C 176.060 176.060 174.407 1.653 RESID 44 (I): CA 58.980 58.980 60.428 -1.448 RESID 44 (I): CB 41.420 41.420 40.966 0.454 RESID 44 (I): H 9.030 9.030 9.109 -0.079 RESID 45 (F): N 125.390 125.390 128.097 -2.707 RESID 45 (F): HA 5.045 5.045 5.029 0.016 RESID 45 (F): C 174.470 174.470 174.504 -0.034 RESID 45 (F): CA 57.020 57.020 56.191 0.829 RESID 45 (F): CB 43.760 43.760 43.358 0.402 RESID 45 (F): H 8.830 8.830 8.475 0.355 RESID 46 (A): N 132.200 132.200 130.726 1.474 RESID 46 (A): HA 3.690 3.690 3.725 -0.035 RESID 46 (A): C 177.290 177.290 177.755 -0.465 RESID 46 (A): CA 52.540 52.540 52.681 -0.141 RESID 46 (A): CB 16.570 16.570 16.564 0.006 RESID 46 (A): H 8.810 8.810 8.664 0.146 RESID 47 (G): N 102.340 102.340 105.566 -3.226 RESID 47 (G): C 173.810 173.810 174.730 -0.920 RESID 47 (G): CA 45.350 45.350 45.422 -0.072 RESID 47 (G): H 8.130 8.130 8.508 -0.378 RESID 48 (K): N 121.570 121.570 121.806 -0.236 RESID 48 (K): HA 4.622 4.622 4.492 0.131 RESID 48 (K): C 174.700 174.700 175.358 -0.658 RESID 48 (K): CA 54.550 54.550 55.368 -0.818 RESID 48 (K): CB 34.530 34.530 33.857 0.673 RESID 48 (K): H 7.980 7.980 7.799 0.181 RESID 49 (Q): N 122.410 122.410 123.253 -0.843 RESID 49 (Q): HA 4.560 4.560 4.485 0.075 RESID 49 (Q): C 175.670 175.670 175.893 -0.223 RESID 49 (Q): CA 55.740 55.740 55.872 -0.132 RESID 49 (Q): CB 29.000 29.000 29.255 -0.255 RESID 49 (Q): H 8.600 8.600 8.501 0.099 RESID 50 (L): N 125.520 125.520 127.463 -1.943 RESID 50 (L): HA 4.090 4.090 4.359 -0.269 RESID 50 (L): C 176.660 176.660 176.415 0.245 RESID 50 (L): CA 54.240 54.240 54.309 -0.068 RESID 50 (L): CB 41.570 41.570 42.343 -0.773 RESID 50 (L): H 8.530 8.530 8.662 -0.132 RESID 51 (E): N 122.940 122.940 121.770 1.170 RESID 51 (E): HA 4.488 4.488 4.528 -0.040 RESID 51 (E): C 175.870 175.870 176.654 -0.784 RESID 51 (E): CA 55.960 55.960 54.854 1.106 RESID 51 (E): CB 31.570 31.570 32.161 -0.591 RESID 51 (E): H 8.400 8.400 8.692 -0.292 RESID 52 (D): N 120.030 120.030 126.808 -6.778 RESID 52 (D): HA 4.359 4.359 4.570 -0.211 RESID 52 (D): C 177.330 177.330 177.412 -0.082 RESID 52 (D): CA 56.960 56.960 57.174 -0.214 RESID 52 (D): CB 40.850 40.850 41.217 -0.367 RESID 52 (D): H 8.160 8.160 8.867 -0.707 RESID 53 (G): N 106.660 106.660 106.332 0.328 RESID 53 (G): C 174.870 174.870 174.733 0.137 RESID 53 (G): CA 45.170 45.170 44.930 0.240 RESID 53 (G): H 9.390 9.390 8.526 0.864 RESID 54 (R): N 119.050 119.050 121.813 -2.763 RESID 54 (R): HA 4.695 4.695 4.264 0.431 RESID 54 (R): C 175.350 175.350 176.390 -1.040 RESID 54 (R): CA 54.390 54.390 56.838 -2.448 RESID 54 (R): CB 32.650 32.650 30.618 2.032 RESID 54 (R): H 7.460 7.460 7.964 -0.504 RESID 55 (T): N 108.400 108.400 112.590 -4.190 RESID 55 (T): HA 5.240 5.240 4.986 0.254 RESID 55 (T): C 176.560 176.560 176.269 0.291 RESID 55 (T): CA 59.690 59.690 60.404 -0.715 RESID 55 (T): CB 72.260 72.260 70.259 2.001 RESID 55 (T): H 8.730 8.730 9.057 -0.327 RESID 56 (L): N 117.920 117.920 121.069 -3.149 RESID 56 (L): HA 4.060 4.060 3.962 0.098 RESID 56 (L): C 180.810 180.810 178.990 1.820 RESID 56 (L): CA 58.710 58.710 58.787 -0.077 RESID 56 (L): CB 40.370 40.370 41.295 -0.925 RESID 56 (L): H 8.140 8.140 8.710 -0.570 RESID 57 (S): N 113.330 113.330 115.142 -1.812 RESID 57 (S): HA 4.370 4.370 4.178 0.192 RESID 57 (S): C 178.310 178.310 176.926 1.384 RESID 57 (S): CA 61.080 61.080 62.226 -1.146 RESID 57 (S): CB 62.530 62.530 62.821 -0.291 RESID 57 (S): H 8.470 8.470 8.106 0.364 RESID 58 (D): N 124.190 124.190 121.320 2.870 RESID 58 (D): HA 4.296 4.296 4.367 -0.071 RESID 58 (D): C 177.400 177.400 177.067 0.333 RESID 58 (D): CA 57.180 57.180 56.429 0.751 RESID 58 (D): CB 40.100 40.100 40.320 -0.220 RESID 58 (D): H 7.930 7.930 8.103 -0.173 RESID 59 (Y): N 115.510 115.510 116.305 -0.795 RESID 59 (Y): HA 4.670 4.670 4.573 0.097 RESID 59 (Y): C 174.700 174.700 175.247 -0.547 RESID 59 (Y): CA 58.250 58.250 57.535 0.716 RESID 59 (Y): CB 40.070 40.070 39.179 0.891 RESID 59 (Y): H 7.250 7.250 7.349 -0.099 RESID 60 (N): N 115.900 115.900 118.220 -2.320 RESID 60 (N): HA 4.355 4.355 4.451 -0.096 RESID 60 (N): C 174.340 174.340 174.803 -0.463 RESID 60 (N): CA 54.120 54.120 54.321 -0.201 RESID 60 (N): CB 37.410 37.410 37.298 0.112 RESID 60 (N): H 8.150 8.150 7.834 0.316 RESID 61 (I): N 118.600 118.600 119.737 -1.137 RESID 61 (I): HA 3.393 3.393 4.137 -0.744 RESID 61 (I): C 174.610 174.610 175.378 -0.768 RESID 61 (I): CA 62.420 62.420 61.427 0.993 RESID 61 (I): CB 36.740 36.740 37.995 -1.256 RESID 61 (I): H 7.250 7.250 7.783 -0.533 RESID 62 (Q): N 124.740 124.740 127.036 -2.296 RESID 62 (Q): HA 4.506 4.506 4.556 -0.050 RESID 62 (Q): C 175.970 175.970 175.083 0.887 RESID 62 (Q): CA 53.660 53.660 54.321 -0.661 RESID 62 (Q): CB 31.650 31.650 30.938 0.712 RESID 62 (Q): H 7.610 7.610 8.179 -0.569 RESID 63 (K): N 120.300 120.300 118.733 1.567 RESID 63 (K): HA 4.001 4.001 4.361 -0.360 RESID 63 (K): C 175.810 175.810 177.155 -1.345 RESID 63 (K): CA 57.790 57.790 56.234 1.556 RESID 63 (K): CB 32.650 32.650 33.128 -0.478 RESID 63 (K): H 8.490 8.490 8.225 0.265 RESID 64 (E): N 113.950 113.950 118.606 -4.656 RESID 64 (E): HA 3.465 3.465 3.537 -0.072 RESID 64 (E): C 175.250 175.250 176.339 -1.089 RESID 64 (E): CA 57.890 57.890 57.724 0.166 RESID 64 (E): CB 25.900 25.900 28.873 -2.973 RESID 64 (E): H 9.280 9.280 8.705 0.575 RESID 65 (S): N 114.730 114.730 116.208 -1.478 RESID 65 (S): HA 4.640 4.640 4.484 0.157 RESID 65 (S): C 172.160 172.160 173.779 -1.619 RESID 65 (S): CA 60.890 60.890 60.582 0.308 RESID 65 (S): CB 64.910 64.910 63.694 1.216 RESID 65 (S): H 7.670 7.670 7.547 0.123 RESID 66 (T): N 117.110 117.110 119.945 -2.835 RESID 66 (T): HA 5.270 5.270 5.139 0.131 RESID 66 (T): C 173.950 173.950 174.297 -0.347 RESID 66 (T): CA 62.340 62.340 62.158 0.182 RESID 66 (T): CB 70.080 70.080 70.040 0.040 RESID 66 (T): H 8.730 8.730 8.396 0.334 RESID 67 (L): N 127.110 127.110 127.704 -0.594 RESID 67 (L): HA 5.060 5.060 4.717 0.343 RESID 67 (L): C 175.770 175.770 175.221 0.549 RESID 67 (L): CA 53.900 53.900 53.964 -0.063 RESID 67 (L): CB 44.260 44.260 45.293 -1.033 RESID 67 (L): H 9.410 9.410 9.153 0.257 RESID 68 (H): N 118.380 118.380 121.874 -3.494 RESID 68 (H): HA 5.240 5.240 5.328 -0.088 RESID 68 (H): C 173.150 173.150 173.776 -0.626 RESID 68 (H): CA 55.000 55.000 53.977 1.023 RESID 68 (H): CB 30.530 30.530 32.326 -1.796 RESID 68 (H): H 9.230 9.230 9.153 0.077 RESID 69 (L): N 124.460 124.460 129.876 -5.416 RESID 69 (L): HA 5.190 5.190 4.831 0.359 RESID 69 (L): C 175.270 175.270 174.656 0.614 RESID 69 (L): CA 53.890 53.890 53.835 0.055 RESID 69 (L): CB 44.380 44.380 43.582 0.798 RESID 69 (L): H 8.340 8.340 8.032 0.308 RESID 70 (V): N 126.940 126.940 122.361 4.579 RESID 70 (V): HA 4.350 4.350 4.526 -0.176 RESID 70 (V): C 174.000 174.000 173.833 0.167 RESID 70 (V): CA 60.800 60.800 59.712 1.088 RESID 70 (V): CB 34.910 34.910 35.793 -0.883 RESID 70 (V): H 9.200 9.200 8.659 0.540 RESID 71 (L): N 123.130 123.130 121.132 1.998 RESID 71 (L): HA 5.060 5.060 5.137 -0.077 RESID 71 (L): C 177.830 177.830 177.520 0.310 RESID 71 (L): CA 53.940 53.940 52.440 1.500 RESID 71 (L): CB 42.850 42.850 43.294 -0.444 RESID 71 (L): H 8.120 8.120 8.291 -0.171 RESID 72 (R): N 123.490 123.490 124.190 -0.700 RESID 72 (R): HA 4.301 4.301 4.217 0.084 RESID 72 (R): C 175.350 175.350 175.191 0.159 RESID 72 (R): CA 55.610 55.610 56.949 -1.339 RESID 72 (R): CB 31.350 31.350 30.985 0.365 RESID 72 (R): H 8.580 8.580 8.242 0.338 N HA C CA CB H RESID 3 (I): 0.606 -0.255 -0.929 0.443 0.077 -0.419 RESID 4 (F): -0.171 0.156 0.016 -0.308 -0.633 -0.036 RESID 5 (V): -0.264 -0.296 0.281 -0.547 -0.649 -0.025 RESID 6 (K): -0.217 -0.258 0.828 0.234 -0.228 -0.576 RESID 7 (T): 0.977 0.144 0.292 0.792 -0.994 -0.014 RESID 8 (L): 0.880 -0.066 0.949 0.698 0.117 0.015 RESID 9 (T): -3.020 -0.012 0.160 -0.069 -0.331 -0.018 RESID 10 (G): -1.342 ----- 0.272 0.687 ----- 0.167 RESID 11 (K): 0.258 -0.157 0.324 0.613 -0.822 -0.722 RESID 12 (T): 0.477 -0.122 0.097 1.133 -0.360 0.236 RESID 13 (I): 4.302 -0.118 0.475 0.675 0.346 0.161 RESID 14 (T): 1.104 -0.162 0.161 -0.396 -0.107 0.063 RESID 15 (L): -1.819 0.043 -0.052 -0.789 1.748 -0.185 RESID 16 (E): -2.023 -0.216 -0.018 0.703 0.218 -0.437 RESID 17 (V): -1.334 -0.184 -0.757 -0.524 1.459 0.065 RESID 18 (E): -5.507 0.329 0.583 0.154 -1.116 -0.645 RESID 19 (P): ----- -0.254 -2.192 0.761 0.200 ----- RESID 20 (S): -8.970 0.116 -0.029 -2.086 0.599 -1.191 RESID 21 (D): 1.005 -0.091 0.223 1.467 -1.399 0.488 RESID 22 (T): -4.016 0.359 0.464 -2.605 0.220 -0.348 RESID 23 (I): -2.159 -0.133 1.267 -0.918 -2.303 -0.161 RESID 24 (E): 0.412 0.053 0.132 0.159 -1.182 1.251 RESID 25 (N): 2.775 -0.010 0.679 -0.065 -0.323 0.276 RESID 26 (V): 2.503 -0.403 0.103 2.578 0.189 0.022 RESID 27 (K): -2.227 0.318 1.524 -0.398 1.605 0.567 RESID 28 (A): 1.169 0.093 0.913 0.332 -0.466 0.467 RESID 29 (K): 1.287 0.215 1.162 0.273 1.003 -0.016 RESID 30 (I): 0.731 -0.133 0.908 1.181 -0.894 0.659 RESID 31 (Q): 2.181 -0.203 0.594 0.567 -0.755 0.364 RESID 32 (D): 0.691 -0.096 -0.856 0.559 -0.189 0.003 RESID 33 (K): -2.529 0.085 -0.022 -0.436 0.840 0.005 RESID 34 (E): -0.474 0.153 0.615 -0.889 0.854 0.584 RESID 35 (G): -1.062 ----- -0.156 0.018 ----- 0.010 RESID 36 (I): -2.194 0.054 -0.869 0.262 1.248 -1.432 RESID 37 (P): ----- -0.000 0.843 0.115 0.770 ----- RESID 38 (P): ----- -0.048 -0.088 0.599 1.104 ----- RESID 39 (D): -2.690 -0.058 -0.794 -0.847 -0.805 -0.016 RESID 40 (Q): -0.915 0.052 0.135 0.613 0.813 0.002 RESID 41 (Q): -1.679 -0.316 0.980 0.896 1.051 0.081 RESID 42 (R): 1.077 -0.220 -0.772 0.341 -2.090 -0.125 RESID 43 (L): 1.414 ----- -0.332 -0.700 0.335 0.068 RESID 44 (I): 0.250 -0.044 1.653 -1.448 0.454 -0.079 RESID 45 (F): -2.707 0.016 -0.034 0.829 0.402 0.355 RESID 46 (A): 1.474 -0.035 -0.465 -0.141 0.006 0.146 RESID 47 (G): -3.226 ----- -0.920 -0.072 ----- -0.378 RESID 48 (K): -0.236 0.131 -0.658 -0.818 0.673 0.181 RESID 49 (Q): -0.843 0.075 -0.223 -0.132 -0.255 0.099 RESID 50 (L): -1.943 -0.269 0.245 -0.068 -0.773 -0.132 RESID 51 (E): 1.170 -0.040 -0.784 1.106 -0.591 -0.292 RESID 52 (D): -6.778 -0.211 -0.082 -0.214 -0.367 -0.707 RESID 53 (G): 0.328 ----- 0.137 0.240 ----- 0.864 RESID 54 (R): -2.763 0.431 -1.040 -2.448 2.032 -0.504 RESID 55 (T): -4.190 0.254 0.291 -0.715 2.001 -0.327 RESID 56 (L): -3.149 0.098 1.820 -0.077 -0.925 -0.570 RESID 57 (S): -1.812 0.192 1.384 -1.146 -0.291 0.364 RESID 58 (D): 2.870 -0.071 0.333 0.751 -0.220 -0.173 RESID 59 (Y): -0.795 0.097 -0.547 0.716 0.891 -0.099 RESID 60 (N): -2.320 -0.096 -0.463 -0.201 0.112 0.316 RESID 61 (I): -1.137 -0.744 -0.768 0.993 -1.256 -0.533 RESID 62 (Q): -2.296 -0.050 0.887 -0.661 0.712 -0.569 RESID 63 (K): 1.567 -0.360 -1.345 1.556 -0.478 0.265 RESID 64 (E): -4.656 -0.072 -1.089 0.166 -2.973 0.575 RESID 65 (S): -1.478 0.157 -1.619 0.308 1.216 0.123 RESID 66 (T): -2.835 0.131 -0.347 0.182 0.040 0.334 RESID 67 (L): -0.594 0.343 0.549 -0.063 -1.033 0.257 RESID 68 (H): -3.494 -0.088 -0.626 1.023 -1.796 0.077 RESID 69 (L): -5.416 0.359 0.614 0.055 0.798 0.308 RESID 70 (V): 4.579 -0.176 0.167 1.088 -0.883 0.540 RESID 71 (L): 1.998 -0.077 0.310 1.500 -0.444 -0.171 RESID 72 (R): -0.700 0.084 0.159 -1.339 0.365 0.338 DATA CS_STAT_INFO N RMS: 2.614 ppm Count: 68 Average Difference: 0.858 +/- 2.488 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 74 Average Difference: -0.013 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.770 ppm Count: 71 Average Difference: -0.067 +/- 0.773 ppm DATA CS_STAT_INFO CA RMS: 0.903 ppm Count: 71 Average Difference: -0.095 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 0.993 ppm Count: 67 Average Difference: 0.053 +/- 1.000 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 68 Average Difference: -0.005 +/- 0.447 ppm ############################################################################ For conformer 190: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.214 3.006 RESID 2 (Q): HA 5.249 5.249 5.320 -0.071 RESID 2 (Q): C 175.920 175.920 175.104 0.816 RESID 2 (Q): CA 55.080 55.080 54.201 0.879 RESID 2 (Q): CB 30.760 30.760 30.311 0.449 RESID 2 (Q): H 8.900 8.900 8.275 0.625 RESID 3 (I): N 115.340 115.340 115.533 -0.193 RESID 3 (I): HA 4.213 4.213 4.373 -0.160 RESID 3 (I): C 172.450 172.450 173.545 -1.095 RESID 3 (I): CA 59.570 59.570 59.210 0.360 RESID 3 (I): CB 42.210 42.210 41.782 0.428 RESID 3 (I): H 8.320 8.320 8.670 -0.350 RESID 4 (F): N 118.110 118.110 121.304 -3.194 RESID 4 (F): HA 5.630 5.630 5.619 0.011 RESID 4 (F): C 175.320 175.320 175.455 -0.135 RESID 4 (F): CA 55.210 55.210 55.061 0.149 RESID 4 (F): CB 41.480 41.480 41.211 0.269 RESID 4 (F): H 8.610 8.610 8.570 0.040 RESID 5 (V): N 121.000 121.000 122.726 -1.726 RESID 5 (V): HA 4.725 4.725 4.847 -0.122 RESID 5 (V): C 174.870 174.870 174.674 0.196 RESID 5 (V): CA 60.620 60.620 61.496 -0.876 RESID 5 (V): CB 34.230 34.230 34.006 0.224 RESID 5 (V): H 9.300 9.300 9.242 0.058 RESID 6 (K): N 127.520 127.520 127.857 -0.337 RESID 6 (K): HA 5.367 5.367 5.608 -0.241 RESID 6 (K): C 177.140 177.140 175.894 1.246 RESID 6 (K): CA 54.520 54.520 54.282 0.238 RESID 6 (K): CB 35.050 35.050 36.523 -1.473 RESID 6 (K): H 8.820 8.820 9.220 -0.400 RESID 7 (T): N 115.400 115.400 117.685 -2.285 RESID 7 (T): HA 4.970 4.970 4.990 -0.020 RESID 7 (T): C 176.910 176.910 176.202 0.708 RESID 7 (T): CA 60.470 60.470 59.836 0.634 RESID 7 (T): CB 70.630 70.630 70.920 -0.290 RESID 7 (T): H 8.730 8.730 8.773 -0.043 RESID 8 (L): N 121.330 121.330 120.621 0.709 RESID 8 (L): HA 4.310 4.310 4.411 -0.101 RESID 8 (L): C 178.800 178.800 177.490 1.310 RESID 8 (L): CA 57.580 57.580 57.420 0.160 RESID 8 (L): CB 41.970 41.970 42.062 -0.092 RESID 8 (L): H 9.100 9.100 8.670 0.430 RESID 9 (T): N 105.590 105.590 109.016 -3.426 RESID 9 (T): HA 4.428 4.428 4.406 0.022 RESID 9 (T): C 175.520 175.520 175.187 0.333 RESID 9 (T): CA 61.400 61.400 61.610 -0.210 RESID 9 (T): CB 69.140 69.140 68.552 0.588 RESID 9 (T): H 7.630 7.630 7.742 -0.112 RESID 10 (G): N 108.890 108.890 110.599 -1.709 RESID 10 (G): C 174.070 174.070 173.963 0.107 RESID 10 (G): CA 45.460 45.460 45.029 0.431 RESID 10 (G): H 7.810 7.810 7.603 0.207 RESID 11 (K): N 121.600 121.600 120.314 1.286 RESID 11 (K): HA 4.361 4.361 4.267 0.094 RESID 11 (K): C 175.940 175.940 175.499 0.441 RESID 11 (K): CA 56.280 56.280 56.833 -0.553 RESID 11 (K): CB 33.200 33.200 33.443 -0.243 RESID 11 (K): H 7.280 7.280 7.847 -0.567 RESID 12 (T): N 120.440 120.440 120.986 -0.546 RESID 12 (T): HA 5.046 5.046 5.167 -0.121 RESID 12 (T): C 174.320 174.320 174.165 0.155 RESID 12 (T): CA 62.390 62.390 61.043 1.347 RESID 12 (T): CB 69.910 69.910 70.174 -0.264 RESID 12 (T): H 8.650 8.650 8.359 0.291 RESID 13 (I): N 127.110 127.110 121.862 5.248 RESID 13 (I): HA 4.544 4.544 4.758 -0.214 RESID 13 (I): C 175.220 175.220 174.987 0.233 RESID 13 (I): CA 59.980 59.980 59.020 0.960 RESID 13 (I): CB 40.950 40.950 41.424 -0.474 RESID 13 (I): H 9.450 9.450 8.871 0.579 RESID 14 (T): N 121.520 121.520 120.782 0.738 RESID 14 (T): HA 4.964 4.964 5.321 -0.357 RESID 14 (T): C 173.790 173.790 173.530 0.260 RESID 14 (T): CA 61.940 61.940 62.708 -0.768 RESID 14 (T): CB 69.650 69.650 69.957 -0.307 RESID 14 (T): H 8.710 8.710 8.409 0.301 RESID 15 (L): N 124.800 124.800 126.989 -2.189 RESID 15 (L): HA 4.780 4.780 4.727 0.053 RESID 15 (L): C 174.670 174.670 174.907 -0.237 RESID 15 (L): CA 52.830 52.830 53.869 -1.039 RESID 15 (L): CB 47.070 47.070 45.265 1.805 RESID 15 (L): H 8.710 8.710 9.001 -0.291 RESID 16 (E): N 122.160 122.160 123.070 -0.910 RESID 16 (E): HA 4.917 4.917 5.301 -0.384 RESID 16 (E): C 175.860 175.860 175.747 0.113 RESID 16 (E): CA 54.820 54.820 55.475 -0.655 RESID 16 (E): CB 29.450 29.450 31.361 -1.911 RESID 16 (E): H 8.140 8.140 8.722 -0.582 RESID 17 (V): N 117.210 117.210 119.052 -1.842 RESID 17 (V): HA 4.714 4.714 4.964 -0.250 RESID 17 (V): C 174.160 174.160 174.979 -0.819 RESID 17 (V): CA 58.430 58.430 58.854 -0.424 RESID 17 (V): CB 36.400 36.400 35.633 0.768 RESID 17 (V): H 8.900 8.900 8.875 0.025 RESID 18 (E): N 118.990 118.990 121.568 -2.578 RESID 18 (E): HA 5.079 5.079 4.779 0.300 RESID 18 (E): C 176.160 176.160 175.627 0.533 RESID 18 (E): CA 52.720 52.720 52.870 -0.150 RESID 18 (E): CB 30.310 30.310 29.902 0.408 RESID 18 (E): H 8.640 8.640 8.962 -0.322 RESID 19 (P): HA 4.141 4.141 4.285 -0.144 RESID 19 (P): C 175.310 175.310 178.248 -2.938 RESID 19 (P): CA 65.470 65.470 65.591 -0.120 RESID 19 (P): CB 31.950 31.950 31.883 0.067 RESID 20 (S): N 103.400 103.400 111.125 -7.725 RESID 20 (S): HA 4.370 4.370 4.308 0.062 RESID 20 (S): C 174.660 174.660 174.064 0.596 RESID 20 (S): CA 57.400 57.400 59.219 -1.819 RESID 20 (S): CB 63.370 63.370 62.816 0.555 RESID 20 (S): H 7.040 7.040 8.116 -1.076 RESID 21 (D): N 123.480 123.480 122.799 0.681 RESID 21 (D): HA 4.695 4.695 4.779 -0.084 RESID 21 (D): C 176.360 176.360 175.904 0.456 RESID 21 (D): CA 55.700 55.700 54.745 0.955 RESID 21 (D): CB 40.800 40.800 41.752 -0.952 RESID 21 (D): H 8.030 8.030 7.737 0.293 RESID 22 (T): N 108.800 108.800 111.879 -3.079 RESID 22 (T): HA 4.920 4.920 4.876 0.044 RESID 22 (T): C 176.750 176.750 176.074 0.676 RESID 22 (T): CA 59.690 59.690 60.703 -1.014 RESID 22 (T): CB 71.200 71.200 71.022 0.178 RESID 22 (T): H 7.900 7.900 8.213 -0.313 RESID 23 (I): N 121.190 121.190 122.864 -1.674 RESID 23 (I): HA 3.657 3.657 3.733 -0.076 RESID 23 (I): C 179.040 179.040 177.726 1.314 RESID 23 (I): CA 62.260 62.260 62.968 -0.708 RESID 23 (I): CB 34.350 34.350 36.361 -2.011 RESID 23 (I): H 8.560 8.560 9.186 -0.626 RESID 24 (E): N 120.830 120.830 119.769 1.061 RESID 24 (E): HA 3.917 3.917 3.992 -0.075 RESID 24 (E): C 178.640 178.640 178.407 0.233 RESID 24 (E): CA 60.220 60.220 59.355 0.865 RESID 24 (E): CB 28.280 28.280 28.904 -0.624 RESID 24 (E): H 9.760 9.760 8.547 1.213 RESID 25 (N): N 120.570 120.570 119.097 1.473 RESID 25 (N): HA 4.525 4.525 4.491 0.034 RESID 25 (N): C 178.380 178.380 177.614 0.766 RESID 25 (N): CA 56.060 56.060 56.255 -0.195 RESID 25 (N): CB 38.450 38.450 38.785 -0.335 RESID 25 (N): H 7.920 7.920 7.564 0.356 RESID 26 (V): N 121.710 121.710 120.574 1.136 RESID 26 (V): HA 3.397 3.397 3.595 -0.198 RESID 26 (V): C 177.950 177.950 177.774 0.176 RESID 26 (V): CA 67.660 67.660 66.933 0.727 RESID 26 (V): CB 30.840 30.840 31.557 -0.717 RESID 26 (V): H 8.070 8.070 8.033 0.037 RESID 27 (K): N 118.860 118.860 119.593 -0.733 RESID 27 (K): HA 4.580 4.580 4.183 0.397 RESID 27 (K): C 180.550 180.550 179.028 1.522 RESID 27 (K): CA 59.250 59.250 59.356 -0.106 RESID 27 (K): CB 33.730 33.730 32.200 1.530 RESID 27 (K): H 8.560 8.560 8.258 0.302 RESID 28 (A): N 123.440 123.440 122.670 0.770 RESID 28 (A): HA 4.160 4.160 4.191 -0.031 RESID 28 (A): C 180.300 180.300 179.006 1.294 RESID 28 (A): CA 55.370 55.370 54.662 0.708 RESID 28 (A): CB 17.710 17.710 18.543 -0.833 RESID 28 (A): H 8.060 8.060 8.398 -0.338 RESID 29 (K): N 119.940 119.940 119.478 0.462 RESID 29 (K): HA 4.207 4.207 4.073 0.134 RESID 29 (K): C 180.320 180.320 178.907 1.413 RESID 29 (K): CA 59.650 59.650 59.290 0.360 RESID 29 (K): CB 33.290 33.290 32.381 0.909 RESID 29 (K): H 7.850 7.850 8.147 -0.297 RESID 30 (I): N 121.080 121.080 120.927 0.153 RESID 30 (I): HA 3.507 3.507 3.637 -0.130 RESID 30 (I): C 178.310 178.310 177.230 1.080 RESID 30 (I): CA 66.150 66.150 65.473 0.677 RESID 30 (I): CB 36.800 36.800 37.811 -1.011 RESID 30 (I): H 8.280 8.280 8.189 0.091 RESID 31 (Q): N 123.490 123.490 120.771 2.719 RESID 31 (Q): HA 3.829 3.829 4.228 -0.399 RESID 31 (Q): C 178.890 178.890 178.567 0.323 RESID 31 (Q): CA 60.000 60.000 58.967 1.033 RESID 31 (Q): CB 27.720 27.720 28.590 -0.870 RESID 31 (Q): H 8.580 8.580 7.742 0.838 RESID 32 (D): N 119.360 119.360 120.180 -0.820 RESID 32 (D): HA 4.354 4.354 4.406 -0.052 RESID 32 (D): C 177.250 177.250 178.054 -0.804 RESID 32 (D): CA 57.190 57.190 56.733 0.457 RESID 32 (D): CB 40.580 40.580 40.936 -0.356 RESID 32 (D): H 8.010 8.010 8.051 -0.041 RESID 33 (K): N 115.130 115.130 117.963 -2.833 RESID 33 (K): HA 4.337 4.337 4.240 0.097 RESID 33 (K): C 177.870 177.870 178.106 -0.236 RESID 33 (K): CA 58.050 58.050 58.194 -0.144 RESID 33 (K): CB 34.170 34.170 33.099 1.071 RESID 33 (K): H 7.430 7.430 7.813 -0.383 RESID 34 (E): N 113.870 113.870 115.260 -1.390 RESID 34 (E): HA 4.625 4.625 4.517 0.108 RESID 34 (E): C 177.840 177.840 176.605 1.235 RESID 34 (E): CA 55.170 55.170 54.785 0.385 RESID 34 (E): CB 32.660 32.660 30.728 1.932 RESID 34 (E): H 8.740 8.740 8.215 0.525 RESID 35 (G): N 108.650 108.650 107.355 1.295 RESID 35 (G): C 173.960 173.960 174.427 -0.467 RESID 35 (G): CA 46.080 46.080 45.371 0.709 RESID 35 (G): H 8.530 8.530 7.930 0.600 RESID 36 (I): N 119.880 119.880 117.420 2.460 RESID 36 (I): HA 4.445 4.445 4.657 -0.212 RESID 36 (I): C 173.590 173.590 173.346 0.244 RESID 36 (I): CA 57.750 57.750 57.674 0.076 RESID 36 (I): CB 40.580 40.580 38.836 1.744 RESID 36 (I): H 6.150 6.150 7.396 -1.246 RESID 37 (P): HA 4.634 4.634 4.947 -0.313 RESID 37 (P): C 176.940 176.940 175.952 0.988 RESID 37 (P): CA 61.660 61.660 60.755 0.905 RESID 37 (P): CB 31.850 31.850 31.656 0.194 RESID 38 (P): HA 4.117 4.117 4.254 -0.137 RESID 38 (P): C 178.320 178.320 178.058 0.262 RESID 38 (P): CA 66.260 66.260 65.332 0.928 RESID 38 (P): CB 32.890 32.890 31.836 1.054 RESID 39 (D): N 113.380 113.380 116.022 -2.642 RESID 39 (D): HA 4.430 4.430 4.409 0.021 RESID 39 (D): C 177.090 177.090 177.047 0.043 RESID 39 (D): CA 55.640 55.640 56.157 -0.517 RESID 39 (D): CB 39.540 39.540 40.789 -1.249 RESID 39 (D): H 8.550 8.550 8.460 0.090 RESID 40 (Q): N 116.780 116.780 117.281 -0.501 RESID 40 (Q): HA 4.464 4.464 4.249 0.215 RESID 40 (Q): C 175.380 175.380 175.803 -0.423 RESID 40 (Q): CA 55.640 55.640 55.848 -0.208 RESID 40 (Q): CB 30.140 30.140 29.393 0.747 RESID 40 (Q): H 7.820 7.820 7.579 0.241 RESID 41 (Q): N 117.720 117.720 118.786 -1.066 RESID 41 (Q): HA 4.244 4.244 4.444 -0.200 RESID 41 (Q): C 176.300 176.300 175.144 1.156 RESID 41 (Q): CA 56.470 56.470 55.657 0.813 RESID 41 (Q): CB 31.650 31.650 29.485 2.165 RESID 41 (Q): H 7.480 7.480 7.302 0.178 RESID 42 (R): N 122.680 122.680 126.789 -4.109 RESID 42 (R): HA 4.500 4.500 4.539 -0.039 RESID 42 (R): C 174.050 174.050 173.977 0.073 RESID 42 (R): CA 55.050 55.050 54.630 0.419 RESID 42 (R): CB 31.750 31.750 31.197 0.553 RESID 42 (R): H 8.530 8.530 9.003 -0.473 RESID 43 (L): N 124.040 124.040 129.129 -5.089 RESID 43 (L): C 175.290 175.290 174.926 0.364 RESID 43 (L): CA 52.980 52.980 53.959 -0.979 RESID 43 (L): CB 45.790 45.790 45.398 0.392 RESID 43 (L): H 8.820 8.820 8.733 0.087 RESID 44 (I): N 121.920 121.920 121.056 0.864 RESID 44 (I): HA 4.992 4.992 5.029 -0.036 RESID 44 (I): C 176.060 176.060 173.247 2.813 RESID 44 (I): CA 58.980 58.980 59.474 -0.494 RESID 44 (I): CB 41.420 41.420 41.533 -0.113 RESID 44 (I): H 9.030 9.030 8.935 0.095 RESID 45 (F): N 125.390 125.390 127.874 -2.484 RESID 45 (F): HA 5.045 5.045 5.021 0.024 RESID 45 (F): C 174.470 174.470 175.407 -0.937 RESID 45 (F): CA 57.020 57.020 56.418 0.602 RESID 45 (F): CB 43.760 43.760 42.728 1.032 RESID 45 (F): H 8.830 8.830 7.998 0.832 RESID 46 (A): N 132.200 132.200 130.151 2.049 RESID 46 (A): HA 3.690 3.690 3.610 0.080 RESID 46 (A): C 177.290 177.290 177.262 0.028 RESID 46 (A): CA 52.540 52.540 52.639 -0.098 RESID 46 (A): CB 16.570 16.570 16.609 -0.039 RESID 46 (A): H 8.810 8.810 8.584 0.226 RESID 47 (G): N 102.340 102.340 103.276 -0.936 RESID 47 (G): C 173.810 173.810 174.528 -0.718 RESID 47 (G): CA 45.350 45.350 45.556 -0.207 RESID 47 (G): H 8.130 8.130 8.532 -0.402 RESID 48 (K): N 121.570 121.570 121.155 0.415 RESID 48 (K): HA 4.622 4.622 4.577 0.045 RESID 48 (K): C 174.700 174.700 175.262 -0.562 RESID 48 (K): CA 54.550 54.550 54.102 0.448 RESID 48 (K): CB 34.530 34.530 33.551 0.979 RESID 48 (K): H 7.980 7.980 7.904 0.076 RESID 49 (Q): N 122.410 122.410 125.832 -3.422 RESID 49 (Q): HA 4.560 4.560 4.199 0.361 RESID 49 (Q): C 175.670 175.670 175.402 0.268 RESID 49 (Q): CA 55.740 55.740 55.776 -0.035 RESID 49 (Q): CB 29.000 29.000 28.613 0.388 RESID 49 (Q): H 8.600 8.600 8.586 0.014 RESID 50 (L): N 125.520 125.520 126.857 -1.337 RESID 50 (L): HA 4.090 4.090 3.809 0.281 RESID 50 (L): C 176.660 176.660 176.664 -0.004 RESID 50 (L): CA 54.240 54.240 53.852 0.389 RESID 50 (L): CB 41.570 41.570 41.943 -0.373 RESID 50 (L): H 8.530 8.530 8.243 0.287 RESID 51 (E): N 122.940 122.940 123.041 -0.101 RESID 51 (E): HA 4.488 4.488 4.437 0.051 RESID 51 (E): C 175.870 175.870 176.669 -0.799 RESID 51 (E): CA 55.960 55.960 55.768 0.192 RESID 51 (E): CB 31.570 31.570 31.611 -0.041 RESID 51 (E): H 8.400 8.400 8.312 0.088 RESID 52 (D): N 120.030 120.030 126.362 -6.332 RESID 52 (D): HA 4.359 4.359 4.486 -0.127 RESID 52 (D): C 177.330 177.330 177.617 -0.287 RESID 52 (D): CA 56.960 56.960 57.536 -0.576 RESID 52 (D): CB 40.850 40.850 40.706 0.144 RESID 52 (D): H 8.160 8.160 8.790 -0.630 RESID 53 (G): N 106.660 106.660 105.222 1.438 RESID 53 (G): C 174.870 174.870 173.917 0.953 RESID 53 (G): CA 45.170 45.170 44.647 0.523 RESID 53 (G): H 9.390 9.390 8.457 0.933 RESID 54 (R): N 119.050 119.050 120.535 -1.485 RESID 54 (R): HA 4.695 4.695 4.692 0.003 RESID 54 (R): C 175.350 175.350 174.868 0.482 RESID 54 (R): CA 54.390 54.390 54.285 0.105 RESID 54 (R): CB 32.650 32.650 33.892 -1.242 RESID 54 (R): H 7.460 7.460 7.415 0.045 RESID 55 (T): N 108.400 108.400 112.601 -4.201 RESID 55 (T): HA 5.240 5.240 5.110 0.130 RESID 55 (T): C 176.560 176.560 176.355 0.205 RESID 55 (T): CA 59.690 59.690 59.934 -0.244 RESID 55 (T): CB 72.260 72.260 71.232 1.028 RESID 55 (T): H 8.730 8.730 9.048 -0.318 RESID 56 (L): N 117.920 117.920 121.680 -3.760 RESID 56 (L): HA 4.060 4.060 3.839 0.221 RESID 56 (L): C 180.810 180.810 178.768 2.042 RESID 56 (L): CA 58.710 58.710 58.688 0.022 RESID 56 (L): CB 40.370 40.370 41.375 -1.005 RESID 56 (L): H 8.140 8.140 8.956 -0.816 RESID 57 (S): N 113.330 113.330 112.481 0.849 RESID 57 (S): HA 4.370 4.370 4.363 0.007 RESID 57 (S): C 178.310 178.310 175.991 2.319 RESID 57 (S): CA 61.080 61.080 61.218 -0.138 RESID 57 (S): CB 62.530 62.530 63.059 -0.529 RESID 57 (S): H 8.470 8.470 7.850 0.620 RESID 58 (D): N 124.190 124.190 123.379 0.811 RESID 58 (D): HA 4.296 4.296 4.451 -0.155 RESID 58 (D): C 177.400 177.400 177.398 0.002 RESID 58 (D): CA 57.180 57.180 56.524 0.656 RESID 58 (D): CB 40.100 40.100 40.780 -0.680 RESID 58 (D): H 7.930 7.930 7.624 0.306 RESID 59 (Y): N 115.510 115.510 117.311 -1.801 RESID 59 (Y): HA 4.670 4.670 4.590 0.080 RESID 59 (Y): C 174.700 174.700 174.564 0.136 RESID 59 (Y): CA 58.250 58.250 57.474 0.776 RESID 59 (Y): CB 40.070 40.070 37.857 2.213 RESID 59 (Y): H 7.250 7.250 7.596 -0.346 RESID 60 (N): N 115.900 115.900 117.213 -1.313 RESID 60 (N): HA 4.355 4.355 4.422 -0.067 RESID 60 (N): C 174.340 174.340 174.947 -0.607 RESID 60 (N): CA 54.120 54.120 54.104 0.016 RESID 60 (N): CB 37.410 37.410 37.103 0.307 RESID 60 (N): H 8.150 8.150 7.525 0.625 RESID 61 (I): N 118.600 118.600 119.072 -0.472 RESID 61 (I): HA 3.393 3.393 4.082 -0.689 RESID 61 (I): C 174.610 174.610 175.220 -0.610 RESID 61 (I): CA 62.420 62.420 61.568 0.852 RESID 61 (I): CB 36.740 36.740 38.296 -1.556 RESID 61 (I): H 7.250 7.250 8.329 -1.079 RESID 62 (Q): N 124.740 124.740 125.730 -0.990 RESID 62 (Q): HA 4.506 4.506 4.640 -0.134 RESID 62 (Q): C 175.970 175.970 175.616 0.354 RESID 62 (Q): CA 53.660 53.660 53.801 -0.141 RESID 62 (Q): CB 31.650 31.650 31.350 0.300 RESID 62 (Q): H 7.610 7.610 8.157 -0.547 RESID 63 (K): N 120.300 120.300 122.227 -1.927 RESID 63 (K): HA 4.001 4.001 4.037 -0.036 RESID 63 (K): C 175.810 175.810 176.903 -1.093 RESID 63 (K): CA 57.790 57.790 57.613 0.177 RESID 63 (K): CB 32.650 32.650 31.996 0.654 RESID 63 (K): H 8.490 8.490 8.649 -0.159 RESID 64 (E): N 113.950 113.950 117.930 -3.980 RESID 64 (E): HA 3.465 3.465 3.471 -0.006 RESID 64 (E): C 175.250 175.250 175.679 -0.429 RESID 64 (E): CA 57.890 57.890 57.727 0.163 RESID 64 (E): CB 25.900 25.900 28.852 -2.952 RESID 64 (E): H 9.280 9.280 8.585 0.695 RESID 65 (S): N 114.730 114.730 115.869 -1.139 RESID 65 (S): HA 4.640 4.640 4.447 0.193 RESID 65 (S): C 172.160 172.160 173.763 -1.603 RESID 65 (S): CA 60.890 60.890 60.321 0.569 RESID 65 (S): CB 64.910 64.910 63.960 0.950 RESID 65 (S): H 7.670 7.670 7.575 0.095 RESID 66 (T): N 117.110 117.110 119.310 -2.200 RESID 66 (T): HA 5.270 5.270 5.075 0.195 RESID 66 (T): C 173.950 173.950 173.876 0.074 RESID 66 (T): CA 62.340 62.340 61.920 0.420 RESID 66 (T): CB 70.080 70.080 70.825 -0.745 RESID 66 (T): H 8.730 8.730 8.586 0.144 RESID 67 (L): N 127.110 127.110 126.621 0.489 RESID 67 (L): HA 5.060 5.060 4.973 0.087 RESID 67 (L): C 175.770 175.770 175.418 0.352 RESID 67 (L): CA 53.900 53.900 53.761 0.139 RESID 67 (L): CB 44.260 44.260 43.762 0.498 RESID 67 (L): H 9.410 9.410 8.973 0.437 RESID 68 (H): N 118.380 118.380 122.406 -4.026 RESID 68 (H): HA 5.240 5.240 5.362 -0.122 RESID 68 (H): C 173.150 173.150 173.643 -0.493 RESID 68 (H): CA 55.000 55.000 54.891 0.109 RESID 68 (H): CB 30.530 30.530 32.487 -1.957 RESID 68 (H): H 9.230 9.230 9.035 0.195 RESID 69 (L): N 124.460 124.460 128.698 -4.238 RESID 69 (L): HA 5.190 5.190 5.257 -0.067 RESID 69 (L): C 175.270 175.270 174.417 0.853 RESID 69 (L): CA 53.890 53.890 53.117 0.773 RESID 69 (L): CB 44.380 44.380 45.253 -0.873 RESID 69 (L): H 8.340 8.340 8.583 -0.243 RESID 70 (V): N 126.940 126.940 121.908 5.032 RESID 70 (V): HA 4.350 4.350 4.534 -0.184 RESID 70 (V): C 174.000 174.000 173.583 0.417 RESID 70 (V): CA 60.800 60.800 60.103 0.697 RESID 70 (V): CB 34.910 34.910 35.953 -1.043 RESID 70 (V): H 9.200 9.200 9.206 -0.006 RESID 71 (L): N 123.130 123.130 122.405 0.725 RESID 71 (L): HA 5.060 5.060 5.082 -0.022 RESID 71 (L): C 177.830 177.830 177.604 0.226 RESID 71 (L): CA 53.940 53.940 53.299 0.641 RESID 71 (L): CB 42.850 42.850 42.925 -0.075 RESID 71 (L): H 8.120 8.120 8.371 -0.251 RESID 72 (R): N 123.490 123.490 123.553 -0.063 RESID 72 (R): HA 4.301 4.301 4.308 -0.007 RESID 72 (R): C 175.350 175.350 175.325 0.025 RESID 72 (R): CA 55.610 55.610 55.650 -0.040 RESID 72 (R): CB 31.350 31.350 29.943 1.407 RESID 72 (R): H 8.580 8.580 7.998 0.582 N HA C CA CB H RESID 3 (I): -0.193 -0.160 -1.095 0.360 0.428 -0.350 RESID 4 (F): -3.194 0.011 -0.135 0.149 0.269 0.040 RESID 5 (V): -1.726 -0.122 0.196 -0.876 0.224 0.058 RESID 6 (K): -0.337 -0.241 1.246 0.238 -1.473 -0.400 RESID 7 (T): -2.285 -0.020 0.708 0.634 -0.290 -0.043 RESID 8 (L): 0.709 -0.101 1.310 0.160 -0.092 0.430 RESID 9 (T): -3.426 0.022 0.333 -0.210 0.588 -0.112 RESID 10 (G): -1.709 ----- 0.107 0.431 ----- 0.207 RESID 11 (K): 1.286 0.094 0.441 -0.553 -0.243 -0.567 RESID 12 (T): -0.546 -0.121 0.155 1.347 -0.264 0.291 RESID 13 (I): 5.248 -0.214 0.233 0.960 -0.474 0.579 RESID 14 (T): 0.738 -0.357 0.260 -0.768 -0.307 0.301 RESID 15 (L): -2.189 0.053 -0.237 -1.039 1.805 -0.291 RESID 16 (E): -0.910 -0.384 0.113 -0.655 -1.911 -0.582 RESID 17 (V): -1.842 -0.250 -0.819 -0.424 0.768 0.025 RESID 18 (E): -2.578 0.300 0.533 -0.150 0.408 -0.322 RESID 19 (P): ----- -0.144 -2.938 -0.120 0.067 ----- RESID 20 (S): -7.725 0.062 0.596 -1.819 0.555 -1.076 RESID 21 (D): 0.681 -0.084 0.456 0.955 -0.952 0.293 RESID 22 (T): -3.079 0.044 0.676 -1.014 0.178 -0.313 RESID 23 (I): -1.674 -0.076 1.314 -0.708 -2.011 -0.626 RESID 24 (E): 1.061 -0.075 0.233 0.865 -0.624 1.213 RESID 25 (N): 1.473 0.034 0.766 -0.195 -0.335 0.356 RESID 26 (V): 1.136 -0.198 0.176 0.727 -0.717 0.037 RESID 27 (K): -0.733 0.397 1.522 -0.106 1.530 0.302 RESID 28 (A): 0.770 -0.031 1.294 0.708 -0.833 -0.338 RESID 29 (K): 0.462 0.134 1.413 0.360 0.909 -0.297 RESID 30 (I): 0.153 -0.130 1.080 0.677 -1.011 0.091 RESID 31 (Q): 2.719 -0.399 0.323 1.033 -0.870 0.838 RESID 32 (D): -0.820 -0.052 -0.804 0.457 -0.356 -0.041 RESID 33 (K): -2.833 0.097 -0.236 -0.144 1.071 -0.383 RESID 34 (E): -1.390 0.108 1.235 0.385 1.932 0.525 RESID 35 (G): 1.295 ----- -0.467 0.709 ----- 0.600 RESID 36 (I): 2.460 -0.212 0.244 0.076 1.744 -1.246 RESID 37 (P): ----- -0.313 0.988 0.905 0.194 ----- RESID 38 (P): ----- -0.137 0.262 0.928 1.054 ----- RESID 39 (D): -2.642 0.021 0.043 -0.517 -1.249 0.090 RESID 40 (Q): -0.501 0.215 -0.423 -0.208 0.747 0.241 RESID 41 (Q): -1.066 -0.200 1.156 0.813 2.165 0.178 RESID 42 (R): -4.109 -0.039 0.073 0.419 0.553 -0.473 RESID 43 (L): -5.089 ----- 0.364 -0.979 0.392 0.087 RESID 44 (I): 0.864 -0.036 2.813 -0.494 -0.113 0.095 RESID 45 (F): -2.484 0.024 -0.937 0.602 1.032 0.832 RESID 46 (A): 2.049 0.080 0.028 -0.098 -0.039 0.226 RESID 47 (G): -0.936 ----- -0.718 -0.207 ----- -0.402 RESID 48 (K): 0.415 0.045 -0.562 0.448 0.979 0.076 RESID 49 (Q): -3.422 0.361 0.268 -0.035 0.388 0.014 RESID 50 (L): -1.337 0.281 -0.004 0.389 -0.373 0.287 RESID 51 (E): -0.101 0.051 -0.799 0.192 -0.041 0.088 RESID 52 (D): -6.332 -0.127 -0.287 -0.576 0.144 -0.630 RESID 53 (G): 1.438 ----- 0.953 0.523 ----- 0.933 RESID 54 (R): -1.485 0.003 0.482 0.105 -1.242 0.045 RESID 55 (T): -4.201 0.130 0.205 -0.244 1.028 -0.318 RESID 56 (L): -3.760 0.221 2.042 0.022 -1.005 -0.816 RESID 57 (S): 0.849 0.007 2.319 -0.138 -0.529 0.620 RESID 58 (D): 0.811 -0.155 0.002 0.656 -0.680 0.306 RESID 59 (Y): -1.801 0.080 0.136 0.776 2.213 -0.346 RESID 60 (N): -1.313 -0.067 -0.607 0.016 0.307 0.625 RESID 61 (I): -0.472 -0.689 -0.610 0.852 -1.556 -1.079 RESID 62 (Q): -0.990 -0.134 0.354 -0.141 0.300 -0.547 RESID 63 (K): -1.927 -0.036 -1.093 0.177 0.654 -0.159 RESID 64 (E): -3.980 -0.006 -0.429 0.163 -2.952 0.695 RESID 65 (S): -1.139 0.193 -1.603 0.569 0.950 0.095 RESID 66 (T): -2.200 0.195 0.074 0.420 -0.745 0.144 RESID 67 (L): 0.489 0.087 0.352 0.139 0.498 0.437 RESID 68 (H): -4.026 -0.122 -0.493 0.109 -1.957 0.195 RESID 69 (L): -4.238 -0.067 0.853 0.773 -0.873 -0.243 RESID 70 (V): 5.032 -0.184 0.417 0.697 -1.043 -0.006 RESID 71 (L): 0.725 -0.022 0.226 0.641 -0.075 -0.251 RESID 72 (R): -0.063 -0.007 0.025 -0.040 1.407 0.582 DATA CS_STAT_INFO N RMS: 2.541 ppm Count: 68 Average Difference: 0.925 +/- 2.384 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 74 Average Difference: 0.001 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 71 Average Difference: -0.238 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 0.620 ppm Count: 71 Average Difference: -0.155 +/- 0.604 ppm DATA CS_STAT_INFO CB RMS: 1.039 ppm Count: 67 Average Difference: -0.010 +/- 1.047 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 68 Average Difference: -0.021 +/- 0.488 ppm ############################################################################ For conformer 191: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.920 2.300 RESID 2 (Q): HA 5.249 5.249 5.368 -0.119 RESID 2 (Q): C 175.920 175.920 175.106 0.814 RESID 2 (Q): CA 55.080 55.080 54.688 0.392 RESID 2 (Q): CB 30.760 30.760 30.875 -0.115 RESID 2 (Q): H 8.900 8.900 8.361 0.539 RESID 3 (I): N 115.340 115.340 118.427 -3.087 RESID 3 (I): HA 4.213 4.213 4.505 -0.292 RESID 3 (I): C 172.450 172.450 173.525 -1.075 RESID 3 (I): CA 59.570 59.570 58.846 0.724 RESID 3 (I): CB 42.210 42.210 41.886 0.324 RESID 3 (I): H 8.320 8.320 8.607 -0.287 RESID 4 (F): N 118.110 118.110 119.066 -0.956 RESID 4 (F): HA 5.630 5.630 5.347 0.283 RESID 4 (F): C 175.320 175.320 175.320 0.000 RESID 4 (F): CA 55.210 55.210 55.352 -0.142 RESID 4 (F): CB 41.480 41.480 41.396 0.084 RESID 4 (F): H 8.610 8.610 8.291 0.319 RESID 5 (V): N 121.000 121.000 123.966 -2.966 RESID 5 (V): HA 4.725 4.725 4.929 -0.204 RESID 5 (V): C 174.870 174.870 175.064 -0.194 RESID 5 (V): CA 60.620 60.620 61.049 -0.429 RESID 5 (V): CB 34.230 34.230 33.497 0.733 RESID 5 (V): H 9.300 9.300 9.306 -0.006 RESID 6 (K): N 127.520 127.520 127.382 0.138 RESID 6 (K): HA 5.367 5.367 5.283 0.084 RESID 6 (K): C 177.140 177.140 176.791 0.349 RESID 6 (K): CA 54.520 54.520 54.401 0.119 RESID 6 (K): CB 35.050 35.050 34.935 0.115 RESID 6 (K): H 8.820 8.820 9.430 -0.610 RESID 7 (T): N 115.400 115.400 116.342 -0.942 RESID 7 (T): HA 4.970 4.970 4.818 0.152 RESID 7 (T): C 176.910 176.910 177.212 -0.302 RESID 7 (T): CA 60.470 60.470 60.887 -0.417 RESID 7 (T): CB 70.630 70.630 70.844 -0.214 RESID 7 (T): H 8.730 8.730 8.871 -0.141 RESID 8 (L): N 121.330 121.330 118.574 2.756 RESID 8 (L): HA 4.310 4.310 4.366 -0.056 RESID 8 (L): C 178.800 178.800 176.683 2.117 RESID 8 (L): CA 57.580 57.580 57.964 -0.383 RESID 8 (L): CB 41.970 41.970 41.457 0.513 RESID 8 (L): H 9.100 9.100 8.580 0.520 RESID 9 (T): N 105.590 105.590 107.597 -2.007 RESID 9 (T): HA 4.428 4.428 4.396 0.032 RESID 9 (T): C 175.520 175.520 175.424 0.096 RESID 9 (T): CA 61.400 61.400 61.114 0.286 RESID 9 (T): CB 69.140 69.140 68.684 0.456 RESID 9 (T): H 7.630 7.630 7.522 0.108 RESID 10 (G): N 108.890 108.890 110.132 -1.242 RESID 10 (G): C 174.070 174.070 174.159 -0.089 RESID 10 (G): CA 45.460 45.460 45.143 0.317 RESID 10 (G): H 7.810 7.810 7.574 0.236 RESID 11 (K): N 121.600 121.600 121.618 -0.018 RESID 11 (K): HA 4.361 4.361 4.416 -0.055 RESID 11 (K): C 175.940 175.940 176.156 -0.216 RESID 11 (K): CA 56.280 56.280 56.310 -0.030 RESID 11 (K): CB 33.200 33.200 33.424 -0.224 RESID 11 (K): H 7.280 7.280 7.852 -0.572 RESID 12 (T): N 120.440 120.440 120.385 0.055 RESID 12 (T): HA 5.046 5.046 5.041 0.005 RESID 12 (T): C 174.320 174.320 174.507 -0.187 RESID 12 (T): CA 62.390 62.390 61.810 0.580 RESID 12 (T): CB 69.910 69.910 69.833 0.077 RESID 12 (T): H 8.650 8.650 8.388 0.262 RESID 13 (I): N 127.110 127.110 127.412 -0.302 RESID 13 (I): HA 4.544 4.544 4.498 0.046 RESID 13 (I): C 175.220 175.220 174.634 0.586 RESID 13 (I): CA 59.980 59.980 60.622 -0.642 RESID 13 (I): CB 40.950 40.950 41.010 -0.060 RESID 13 (I): H 9.450 9.450 8.854 0.596 RESID 14 (T): N 121.520 121.520 123.480 -1.960 RESID 14 (T): HA 4.964 4.964 5.100 -0.136 RESID 14 (T): C 173.790 173.790 173.929 -0.139 RESID 14 (T): CA 61.940 61.940 62.054 -0.114 RESID 14 (T): CB 69.650 69.650 69.839 -0.189 RESID 14 (T): H 8.710 8.710 8.407 0.303 RESID 15 (L): N 124.800 124.800 127.913 -3.113 RESID 15 (L): HA 4.780 4.780 4.735 0.045 RESID 15 (L): C 174.670 174.670 175.373 -0.703 RESID 15 (L): CA 52.830 52.830 53.639 -0.809 RESID 15 (L): CB 47.070 47.070 45.353 1.717 RESID 15 (L): H 8.710 8.710 8.630 0.080 RESID 16 (E): N 122.160 122.160 123.271 -1.111 RESID 16 (E): HA 4.917 4.917 5.409 -0.492 RESID 16 (E): C 175.860 175.860 176.022 -0.162 RESID 16 (E): CA 54.820 54.820 55.603 -0.784 RESID 16 (E): CB 29.450 29.450 30.749 -1.299 RESID 16 (E): H 8.140 8.140 8.760 -0.620 RESID 17 (V): N 117.210 117.210 119.026 -1.816 RESID 17 (V): HA 4.714 4.714 5.090 -0.376 RESID 17 (V): C 174.160 174.160 174.554 -0.394 RESID 17 (V): CA 58.430 58.430 58.735 -0.305 RESID 17 (V): CB 36.400 36.400 35.724 0.676 RESID 17 (V): H 8.900 8.900 8.938 -0.038 RESID 18 (E): N 118.990 118.990 121.631 -2.641 RESID 18 (E): HA 5.079 5.079 4.884 0.195 RESID 18 (E): C 176.160 176.160 175.294 0.866 RESID 18 (E): CA 52.720 52.720 52.464 0.256 RESID 18 (E): CB 30.310 30.310 29.992 0.318 RESID 18 (E): H 8.640 8.640 9.343 -0.703 RESID 19 (P): HA 4.141 4.141 4.141 0.000 RESID 19 (P): C 175.310 175.310 177.596 -2.286 RESID 19 (P): CA 65.470 65.470 66.013 -0.542 RESID 19 (P): CB 31.950 31.950 31.725 0.225 RESID 20 (S): N 103.400 103.400 111.695 -8.295 RESID 20 (S): HA 4.370 4.370 4.318 0.052 RESID 20 (S): C 174.660 174.660 174.935 -0.275 RESID 20 (S): CA 57.400 57.400 59.719 -2.319 RESID 20 (S): CB 63.370 63.370 62.716 0.654 RESID 20 (S): H 7.040 7.040 8.433 -1.393 RESID 21 (D): N 123.480 123.480 123.412 0.068 RESID 21 (D): HA 4.695 4.695 4.734 -0.039 RESID 21 (D): C 176.360 176.360 175.752 0.608 RESID 21 (D): CA 55.700 55.700 55.302 0.398 RESID 21 (D): CB 40.800 40.800 41.612 -0.812 RESID 21 (D): H 8.030 8.030 7.923 0.107 RESID 22 (T): N 108.800 108.800 111.840 -3.040 RESID 22 (T): HA 4.920 4.920 4.927 -0.007 RESID 22 (T): C 176.750 176.750 176.223 0.527 RESID 22 (T): CA 59.690 59.690 60.337 -0.646 RESID 22 (T): CB 71.200 71.200 71.254 -0.054 RESID 22 (T): H 7.900 7.900 8.153 -0.253 RESID 23 (I): N 121.190 121.190 122.338 -1.148 RESID 23 (I): HA 3.657 3.657 3.774 -0.117 RESID 23 (I): C 179.040 179.040 177.801 1.239 RESID 23 (I): CA 62.260 62.260 62.730 -0.470 RESID 23 (I): CB 34.350 34.350 36.203 -1.853 RESID 23 (I): H 8.560 8.560 8.825 -0.265 RESID 24 (E): N 120.830 120.830 120.610 0.220 RESID 24 (E): HA 3.917 3.917 3.859 0.058 RESID 24 (E): C 178.640 178.640 178.374 0.266 RESID 24 (E): CA 60.220 60.220 59.679 0.541 RESID 24 (E): CB 28.280 28.280 28.614 -0.334 RESID 24 (E): H 9.760 9.760 8.460 1.300 RESID 25 (N): N 120.570 120.570 118.881 1.689 RESID 25 (N): HA 4.525 4.525 4.465 0.060 RESID 25 (N): C 178.380 178.380 177.787 0.593 RESID 25 (N): CA 56.060 56.060 56.079 -0.019 RESID 25 (N): CB 38.450 38.450 38.824 -0.374 RESID 25 (N): H 7.920 7.920 7.520 0.400 RESID 26 (V): N 121.710 121.710 120.799 0.911 RESID 26 (V): HA 3.397 3.397 3.523 -0.126 RESID 26 (V): C 177.950 177.950 177.746 0.204 RESID 26 (V): CA 67.660 67.660 66.973 0.687 RESID 26 (V): CB 30.840 30.840 31.538 -0.698 RESID 26 (V): H 8.070 8.070 8.327 -0.257 RESID 27 (K): N 118.860 118.860 119.533 -0.673 RESID 27 (K): HA 4.580 4.580 4.168 0.412 RESID 27 (K): C 180.550 180.550 179.161 1.389 RESID 27 (K): CA 59.250 59.250 59.626 -0.376 RESID 27 (K): CB 33.730 33.730 32.145 1.585 RESID 27 (K): H 8.560 8.560 8.406 0.154 RESID 28 (A): N 123.440 123.440 122.226 1.214 RESID 28 (A): HA 4.160 4.160 4.228 -0.068 RESID 28 (A): C 180.300 180.300 179.149 1.151 RESID 28 (A): CA 55.370 55.370 54.609 0.761 RESID 28 (A): CB 17.710 17.710 18.525 -0.815 RESID 28 (A): H 8.060 8.060 8.126 -0.066 RESID 29 (K): N 119.940 119.940 120.013 -0.073 RESID 29 (K): HA 4.207 4.207 4.009 0.198 RESID 29 (K): C 180.320 180.320 179.049 1.271 RESID 29 (K): CA 59.650 59.650 59.508 0.142 RESID 29 (K): CB 33.290 33.290 32.383 0.907 RESID 29 (K): H 7.850 7.850 8.129 -0.279 RESID 30 (I): N 121.080 121.080 120.473 0.607 RESID 30 (I): HA 3.507 3.507 3.624 -0.117 RESID 30 (I): C 178.310 178.310 177.369 0.941 RESID 30 (I): CA 66.150 66.150 65.455 0.695 RESID 30 (I): CB 36.800 36.800 37.726 -0.926 RESID 30 (I): H 8.280 8.280 8.596 -0.316 RESID 31 (Q): N 123.490 123.490 121.023 2.467 RESID 31 (Q): HA 3.829 3.829 4.059 -0.230 RESID 31 (Q): C 178.890 178.890 178.319 0.571 RESID 31 (Q): CA 60.000 60.000 59.068 0.932 RESID 31 (Q): CB 27.720 27.720 28.525 -0.805 RESID 31 (Q): H 8.580 8.580 8.063 0.517 RESID 32 (D): N 119.360 119.360 119.021 0.339 RESID 32 (D): HA 4.354 4.354 4.401 -0.047 RESID 32 (D): C 177.250 177.250 178.159 -0.909 RESID 32 (D): CA 57.190 57.190 56.663 0.527 RESID 32 (D): CB 40.580 40.580 40.742 -0.162 RESID 32 (D): H 8.010 8.010 8.131 -0.121 RESID 33 (K): N 115.130 115.130 118.272 -3.142 RESID 33 (K): HA 4.337 4.337 4.352 -0.015 RESID 33 (K): C 177.870 177.870 178.285 -0.415 RESID 33 (K): CA 58.050 58.050 57.942 0.108 RESID 33 (K): CB 34.170 34.170 33.410 0.760 RESID 33 (K): H 7.430 7.430 7.572 -0.142 RESID 34 (E): N 113.870 113.870 115.272 -1.402 RESID 34 (E): HA 4.625 4.625 4.504 0.121 RESID 34 (E): C 177.840 177.840 177.098 0.742 RESID 34 (E): CA 55.170 55.170 55.623 -0.453 RESID 34 (E): CB 32.660 32.660 31.596 1.064 RESID 34 (E): H 8.740 8.740 8.351 0.389 RESID 35 (G): N 108.650 108.650 109.143 -0.493 RESID 35 (G): C 173.960 173.960 174.325 -0.365 RESID 35 (G): CA 46.080 46.080 45.828 0.252 RESID 35 (G): H 8.530 8.530 8.017 0.513 RESID 36 (I): N 119.880 119.880 121.872 -1.992 RESID 36 (I): HA 4.445 4.445 4.332 0.113 RESID 36 (I): C 173.590 173.590 174.635 -1.045 RESID 36 (I): CA 57.750 57.750 57.534 0.216 RESID 36 (I): CB 40.580 40.580 39.043 1.537 RESID 36 (I): H 6.150 6.150 7.564 -1.414 RESID 37 (P): HA 4.634 4.634 4.774 -0.140 RESID 37 (P): C 176.940 176.940 176.136 0.804 RESID 37 (P): CA 61.660 61.660 61.400 0.260 RESID 37 (P): CB 31.850 31.850 31.341 0.509 RESID 38 (P): HA 4.117 4.117 4.160 -0.043 RESID 38 (P): C 178.320 178.320 178.760 -0.440 RESID 38 (P): CA 66.260 66.260 65.856 0.405 RESID 38 (P): CB 32.890 32.890 31.847 1.043 RESID 39 (D): N 113.380 113.380 115.360 -1.980 RESID 39 (D): HA 4.430 4.430 4.437 -0.007 RESID 39 (D): C 177.090 177.090 177.508 -0.418 RESID 39 (D): CA 55.640 55.640 56.235 -0.595 RESID 39 (D): CB 39.540 39.540 40.371 -0.831 RESID 39 (D): H 8.550 8.550 8.477 0.073 RESID 40 (Q): N 116.780 116.780 116.541 0.239 RESID 40 (Q): HA 4.464 4.464 4.266 0.198 RESID 40 (Q): C 175.380 175.380 175.995 -0.615 RESID 40 (Q): CA 55.640 55.640 57.111 -1.471 RESID 40 (Q): CB 30.140 30.140 29.671 0.469 RESID 40 (Q): H 7.820 7.820 7.704 0.116 RESID 41 (Q): N 117.720 117.720 119.079 -1.359 RESID 41 (Q): HA 4.244 4.244 4.648 -0.404 RESID 41 (Q): C 176.300 176.300 175.318 0.982 RESID 41 (Q): CA 56.470 56.470 55.788 0.682 RESID 41 (Q): CB 31.650 31.650 29.008 2.642 RESID 41 (Q): H 7.480 7.480 7.398 0.082 RESID 42 (R): N 122.680 122.680 124.122 -1.442 RESID 42 (R): HA 4.500 4.500 4.578 -0.078 RESID 42 (R): C 174.050 174.050 174.798 -0.748 RESID 42 (R): CA 55.050 55.050 54.983 0.067 RESID 42 (R): CB 31.750 31.750 32.418 -0.668 RESID 42 (R): H 8.530 8.530 8.274 0.256 RESID 43 (L): N 124.040 124.040 124.393 -0.353 RESID 43 (L): C 175.290 175.290 175.936 -0.646 RESID 43 (L): CA 52.980 52.980 53.762 -0.782 RESID 43 (L): CB 45.790 45.790 44.223 1.567 RESID 43 (L): H 8.820 8.820 8.727 0.093 RESID 44 (I): N 121.920 121.920 120.711 1.209 RESID 44 (I): HA 4.992 4.992 5.072 -0.080 RESID 44 (I): C 176.060 176.060 174.253 1.807 RESID 44 (I): CA 58.980 58.980 60.122 -1.142 RESID 44 (I): CB 41.420 41.420 41.831 -0.411 RESID 44 (I): H 9.030 9.030 8.902 0.128 RESID 45 (F): N 125.390 125.390 127.208 -1.818 RESID 45 (F): HA 5.045 5.045 5.001 0.044 RESID 45 (F): C 174.470 174.470 174.242 0.228 RESID 45 (F): CA 57.020 57.020 56.284 0.736 RESID 45 (F): CB 43.760 43.760 43.037 0.723 RESID 45 (F): H 8.830 8.830 8.192 0.638 RESID 46 (A): N 132.200 132.200 128.646 3.554 RESID 46 (A): HA 3.690 3.690 3.597 0.093 RESID 46 (A): C 177.290 177.290 177.736 -0.446 RESID 46 (A): CA 52.540 52.540 52.428 0.112 RESID 46 (A): CB 16.570 16.570 16.424 0.146 RESID 46 (A): H 8.810 8.810 8.768 0.042 RESID 47 (G): N 102.340 102.340 106.736 -4.396 RESID 47 (G): C 173.810 173.810 174.166 -0.356 RESID 47 (G): CA 45.350 45.350 44.876 0.474 RESID 47 (G): H 8.130 8.130 8.575 -0.445 RESID 48 (K): N 121.570 121.570 121.782 -0.212 RESID 48 (K): HA 4.622 4.622 4.681 -0.059 RESID 48 (K): C 174.700 174.700 175.546 -0.846 RESID 48 (K): CA 54.550 54.550 54.895 -0.345 RESID 48 (K): CB 34.530 34.530 34.611 -0.081 RESID 48 (K): H 7.980 7.980 7.912 0.068 RESID 49 (Q): N 122.410 122.410 120.988 1.422 RESID 49 (Q): HA 4.560 4.560 4.465 0.095 RESID 49 (Q): C 175.670 175.670 176.197 -0.527 RESID 49 (Q): CA 55.740 55.740 56.249 -0.509 RESID 49 (Q): CB 29.000 29.000 29.415 -0.415 RESID 49 (Q): H 8.600 8.600 8.391 0.209 RESID 50 (L): N 125.520 125.520 126.761 -1.241 RESID 50 (L): HA 4.090 4.090 4.310 -0.220 RESID 50 (L): C 176.660 176.660 176.884 -0.224 RESID 50 (L): CA 54.240 54.240 54.841 -0.601 RESID 50 (L): CB 41.570 41.570 41.942 -0.372 RESID 50 (L): H 8.530 8.530 8.170 0.360 RESID 51 (E): N 122.940 122.940 124.868 -1.928 RESID 51 (E): HA 4.488 4.488 4.388 0.100 RESID 51 (E): C 175.870 175.870 177.269 -1.399 RESID 51 (E): CA 55.960 55.960 56.403 -0.443 RESID 51 (E): CB 31.570 31.570 30.466 1.104 RESID 51 (E): H 8.400 8.400 8.495 -0.095 RESID 52 (D): N 120.030 120.030 125.474 -5.444 RESID 52 (D): HA 4.359 4.359 4.408 -0.049 RESID 52 (D): C 177.330 177.330 177.834 -0.504 RESID 52 (D): CA 56.960 56.960 57.753 -0.793 RESID 52 (D): CB 40.850 40.850 40.892 -0.042 RESID 52 (D): H 8.160 8.160 8.894 -0.734 RESID 53 (G): N 106.660 106.660 105.512 1.148 RESID 53 (G): C 174.870 174.870 174.229 0.641 RESID 53 (G): CA 45.170 45.170 44.652 0.518 RESID 53 (G): H 9.390 9.390 8.254 1.136 RESID 54 (R): N 119.050 119.050 119.844 -0.794 RESID 54 (R): HA 4.695 4.695 4.681 0.014 RESID 54 (R): C 175.350 175.350 175.746 -0.396 RESID 54 (R): CA 54.390 54.390 54.540 -0.150 RESID 54 (R): CB 32.650 32.650 32.203 0.447 RESID 54 (R): H 7.460 7.460 7.299 0.161 RESID 55 (T): N 108.400 108.400 112.965 -4.565 RESID 55 (T): HA 5.240 5.240 4.937 0.303 RESID 55 (T): C 176.560 176.560 176.162 0.398 RESID 55 (T): CA 59.690 59.690 60.370 -0.680 RESID 55 (T): CB 72.260 72.260 70.436 1.824 RESID 55 (T): H 8.730 8.730 9.280 -0.550 RESID 56 (L): N 117.920 117.920 120.771 -2.851 RESID 56 (L): HA 4.060 4.060 4.153 -0.093 RESID 56 (L): C 180.810 180.810 178.969 1.841 RESID 56 (L): CA 58.710 58.710 58.111 0.599 RESID 56 (L): CB 40.370 40.370 41.447 -1.077 RESID 56 (L): H 8.140 8.140 8.590 -0.450 RESID 57 (S): N 113.330 113.330 114.518 -1.188 RESID 57 (S): HA 4.370 4.370 4.151 0.219 RESID 57 (S): C 178.310 178.310 176.963 1.347 RESID 57 (S): CA 61.080 61.080 61.555 -0.475 RESID 57 (S): CB 62.530 62.530 62.782 -0.252 RESID 57 (S): H 8.470 8.470 8.425 0.045 RESID 58 (D): N 124.190 124.190 122.020 2.170 RESID 58 (D): HA 4.296 4.296 4.373 -0.077 RESID 58 (D): C 177.400 177.400 177.039 0.361 RESID 58 (D): CA 57.180 57.180 56.471 0.709 RESID 58 (D): CB 40.100 40.100 40.367 -0.267 RESID 58 (D): H 7.930 7.930 7.999 -0.069 RESID 59 (Y): N 115.510 115.510 115.713 -0.203 RESID 59 (Y): HA 4.670 4.670 4.654 0.016 RESID 59 (Y): C 174.700 174.700 174.814 -0.114 RESID 59 (Y): CA 58.250 58.250 56.947 1.303 RESID 59 (Y): CB 40.070 40.070 38.271 1.799 RESID 59 (Y): H 7.250 7.250 7.429 -0.179 RESID 60 (N): N 115.900 115.900 117.503 -1.603 RESID 60 (N): HA 4.355 4.355 4.369 -0.014 RESID 60 (N): C 174.340 174.340 175.197 -0.857 RESID 60 (N): CA 54.120 54.120 53.946 0.174 RESID 60 (N): CB 37.410 37.410 37.404 0.006 RESID 60 (N): H 8.150 8.150 7.527 0.623 RESID 61 (I): N 118.600 118.600 117.536 1.064 RESID 61 (I): HA 3.393 3.393 3.693 -0.300 RESID 61 (I): C 174.610 174.610 176.257 -1.647 RESID 61 (I): CA 62.420 62.420 61.944 0.476 RESID 61 (I): CB 36.740 36.740 37.319 -0.579 RESID 61 (I): H 7.250 7.250 7.449 -0.199 RESID 62 (Q): N 124.740 124.740 122.761 1.979 RESID 62 (Q): HA 4.506 4.506 4.699 -0.193 RESID 62 (Q): C 175.970 175.970 175.611 0.359 RESID 62 (Q): CA 53.660 53.660 53.990 -0.330 RESID 62 (Q): CB 31.650 31.650 32.164 -0.514 RESID 62 (Q): H 7.610 7.610 7.981 -0.371 RESID 63 (K): N 120.300 120.300 121.033 -0.733 RESID 63 (K): HA 4.001 4.001 4.096 -0.095 RESID 63 (K): C 175.810 175.810 177.155 -1.345 RESID 63 (K): CA 57.790 57.790 57.427 0.363 RESID 63 (K): CB 32.650 32.650 32.268 0.382 RESID 63 (K): H 8.490 8.490 8.691 -0.201 RESID 64 (E): N 113.950 113.950 119.735 -5.785 RESID 64 (E): HA 3.465 3.465 3.480 -0.015 RESID 64 (E): C 175.250 175.250 176.286 -1.036 RESID 64 (E): CA 57.890 57.890 57.697 0.194 RESID 64 (E): CB 25.900 25.900 28.596 -2.696 RESID 64 (E): H 9.280 9.280 9.029 0.251 RESID 65 (S): N 114.730 114.730 116.504 -1.774 RESID 65 (S): HA 4.640 4.640 4.355 0.285 RESID 65 (S): C 172.160 172.160 173.922 -1.762 RESID 65 (S): CA 60.890 60.890 60.799 0.091 RESID 65 (S): CB 64.910 64.910 63.642 1.268 RESID 65 (S): H 7.670 7.670 7.570 0.100 RESID 66 (T): N 117.110 117.110 120.099 -2.989 RESID 66 (T): HA 5.270 5.270 5.146 0.124 RESID 66 (T): C 173.950 173.950 174.239 -0.289 RESID 66 (T): CA 62.340 62.340 62.287 0.053 RESID 66 (T): CB 70.080 70.080 69.830 0.250 RESID 66 (T): H 8.730 8.730 8.302 0.428 RESID 67 (L): N 127.110 127.110 127.155 -0.045 RESID 67 (L): HA 5.060 5.060 4.780 0.280 RESID 67 (L): C 175.770 175.770 174.955 0.815 RESID 67 (L): CA 53.900 53.900 53.948 -0.048 RESID 67 (L): CB 44.260 44.260 45.584 -1.324 RESID 67 (L): H 9.410 9.410 8.976 0.434 RESID 68 (H): N 118.380 118.380 123.479 -5.099 RESID 68 (H): HA 5.240 5.240 5.210 0.030 RESID 68 (H): C 173.150 173.150 173.763 -0.613 RESID 68 (H): CA 55.000 55.000 54.283 0.717 RESID 68 (H): CB 30.530 30.530 31.284 -0.754 RESID 68 (H): H 9.230 9.230 9.260 -0.030 RESID 69 (L): N 124.460 124.460 129.814 -5.354 RESID 69 (L): HA 5.190 5.190 4.967 0.223 RESID 69 (L): C 175.270 175.270 174.295 0.975 RESID 69 (L): CA 53.890 53.890 53.311 0.579 RESID 69 (L): CB 44.380 44.380 44.284 0.096 RESID 69 (L): H 8.340 8.340 8.712 -0.372 RESID 70 (V): N 126.940 126.940 127.232 -0.292 RESID 70 (V): HA 4.350 4.350 4.379 -0.029 RESID 70 (V): C 174.000 174.000 174.335 -0.335 RESID 70 (V): CA 60.800 60.800 60.835 -0.035 RESID 70 (V): CB 34.910 34.910 34.303 0.607 RESID 70 (V): H 9.200 9.200 8.922 0.278 RESID 71 (L): N 123.130 123.130 123.448 -0.318 RESID 71 (L): HA 5.060 5.060 5.435 -0.375 RESID 71 (L): C 177.830 177.830 176.678 1.152 RESID 71 (L): CA 53.940 53.940 51.823 2.117 RESID 71 (L): CB 42.850 42.850 44.689 -1.839 RESID 71 (L): H 8.120 8.120 8.410 -0.290 RESID 72 (R): N 123.490 123.490 118.200 5.290 RESID 72 (R): HA 4.301 4.301 4.588 -0.287 RESID 72 (R): C 175.350 175.350 175.589 -0.239 RESID 72 (R): CA 55.610 55.610 55.184 0.426 RESID 72 (R): CB 31.350 31.350 32.683 -1.333 RESID 72 (R): H 8.580 8.580 8.467 0.113 N HA C CA CB H RESID 3 (I): -3.087 -0.292 -1.075 0.724 0.324 -0.287 RESID 4 (F): -0.956 0.283 0.000 -0.142 0.084 0.319 RESID 5 (V): -2.966 -0.204 -0.194 -0.429 0.733 -0.006 RESID 6 (K): 0.138 0.084 0.349 0.119 0.115 -0.610 RESID 7 (T): -0.942 0.152 -0.302 -0.417 -0.214 -0.141 RESID 8 (L): 2.756 -0.056 2.117 -0.383 0.513 0.520 RESID 9 (T): -2.007 0.032 0.096 0.286 0.456 0.108 RESID 10 (G): -1.242 ----- -0.089 0.317 ----- 0.236 RESID 11 (K): -0.018 -0.055 -0.216 -0.030 -0.224 -0.572 RESID 12 (T): 0.055 0.005 -0.187 0.580 0.077 0.262 RESID 13 (I): -0.302 0.046 0.586 -0.642 -0.060 0.596 RESID 14 (T): -1.960 -0.136 -0.139 -0.114 -0.189 0.303 RESID 15 (L): -3.113 0.045 -0.703 -0.809 1.717 0.080 RESID 16 (E): -1.111 -0.492 -0.162 -0.784 -1.299 -0.620 RESID 17 (V): -1.816 -0.376 -0.394 -0.305 0.676 -0.038 RESID 18 (E): -2.641 0.195 0.866 0.256 0.318 -0.703 RESID 19 (P): ----- 0.000 -2.286 -0.542 0.225 ----- RESID 20 (S): -8.295 0.052 -0.275 -2.319 0.654 -1.393 RESID 21 (D): 0.068 -0.039 0.608 0.398 -0.812 0.107 RESID 22 (T): -3.040 -0.007 0.527 -0.646 -0.054 -0.253 RESID 23 (I): -1.148 -0.117 1.239 -0.470 -1.853 -0.265 RESID 24 (E): 0.220 0.058 0.266 0.541 -0.334 1.300 RESID 25 (N): 1.689 0.060 0.593 -0.019 -0.374 0.400 RESID 26 (V): 0.911 -0.126 0.204 0.687 -0.698 -0.257 RESID 27 (K): -0.673 0.412 1.389 -0.376 1.585 0.154 RESID 28 (A): 1.214 -0.068 1.151 0.761 -0.815 -0.066 RESID 29 (K): -0.073 0.198 1.271 0.142 0.907 -0.279 RESID 30 (I): 0.607 -0.117 0.941 0.695 -0.926 -0.316 RESID 31 (Q): 2.467 -0.230 0.571 0.932 -0.805 0.517 RESID 32 (D): 0.339 -0.047 -0.909 0.527 -0.162 -0.121 RESID 33 (K): -3.142 -0.015 -0.415 0.108 0.760 -0.142 RESID 34 (E): -1.402 0.121 0.742 -0.453 1.064 0.389 RESID 35 (G): -0.493 ----- -0.365 0.252 ----- 0.513 RESID 36 (I): -1.992 0.113 -1.045 0.216 1.537 -1.414 RESID 37 (P): ----- -0.140 0.804 0.260 0.509 ----- RESID 38 (P): ----- -0.043 -0.440 0.405 1.043 ----- RESID 39 (D): -1.980 -0.007 -0.418 -0.595 -0.831 0.073 RESID 40 (Q): 0.239 0.198 -0.615 -1.471 0.469 0.116 RESID 41 (Q): -1.359 -0.404 0.982 0.682 2.642 0.082 RESID 42 (R): -1.442 -0.078 -0.748 0.067 -0.668 0.256 RESID 43 (L): -0.353 ----- -0.646 -0.782 1.567 0.093 RESID 44 (I): 1.209 -0.080 1.807 -1.142 -0.411 0.128 RESID 45 (F): -1.818 0.044 0.228 0.736 0.723 0.638 RESID 46 (A): 3.554 0.093 -0.446 0.112 0.146 0.042 RESID 47 (G): -4.396 ----- -0.356 0.474 ----- -0.445 RESID 48 (K): -0.212 -0.059 -0.846 -0.345 -0.081 0.068 RESID 49 (Q): 1.422 0.095 -0.527 -0.509 -0.415 0.209 RESID 50 (L): -1.241 -0.220 -0.224 -0.601 -0.372 0.360 RESID 51 (E): -1.928 0.100 -1.399 -0.443 1.104 -0.095 RESID 52 (D): -5.444 -0.049 -0.504 -0.793 -0.042 -0.734 RESID 53 (G): 1.148 ----- 0.641 0.518 ----- 1.136 RESID 54 (R): -0.794 0.014 -0.396 -0.150 0.447 0.161 RESID 55 (T): -4.565 0.303 0.398 -0.680 1.824 -0.550 RESID 56 (L): -2.851 -0.093 1.841 0.599 -1.077 -0.450 RESID 57 (S): -1.188 0.219 1.347 -0.475 -0.252 0.045 RESID 58 (D): 2.170 -0.077 0.361 0.709 -0.267 -0.069 RESID 59 (Y): -0.203 0.016 -0.114 1.303 1.799 -0.179 RESID 60 (N): -1.603 -0.014 -0.857 0.174 0.006 0.623 RESID 61 (I): 1.064 -0.300 -1.647 0.476 -0.579 -0.199 RESID 62 (Q): 1.979 -0.193 0.359 -0.330 -0.514 -0.371 RESID 63 (K): -0.733 -0.095 -1.345 0.363 0.382 -0.201 RESID 64 (E): -5.785 -0.015 -1.036 0.194 -2.696 0.251 RESID 65 (S): -1.774 0.285 -1.762 0.091 1.268 0.100 RESID 66 (T): -2.989 0.124 -0.289 0.053 0.250 0.428 RESID 67 (L): -0.045 0.280 0.815 -0.048 -1.324 0.434 RESID 68 (H): -5.099 0.030 -0.613 0.717 -0.754 -0.030 RESID 69 (L): -5.354 0.223 0.975 0.579 0.096 -0.372 RESID 70 (V): -0.292 -0.029 -0.335 -0.035 0.607 0.278 RESID 71 (L): -0.318 -0.375 1.152 2.117 -1.839 -0.290 RESID 72 (R): 5.290 -0.287 -0.239 0.426 -1.333 0.113 DATA CS_STAT_INFO N RMS: 2.505 ppm Count: 68 Average Difference: 0.961 +/- 2.331 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 74 Average Difference: -0.014 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.878 ppm Count: 71 Average Difference: -0.021 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 0.657 ppm Count: 71 Average Difference: -0.024 +/- 0.661 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 67 Average Difference: -0.063 +/- 0.962 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 68 Average Difference: -0.007 +/- 0.466 ppm ############################################################################ For conformer 192: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.373 1.847 RESID 2 (Q): HA 5.249 5.249 5.158 0.091 RESID 2 (Q): C 175.920 175.920 175.079 0.841 RESID 2 (Q): CA 55.080 55.080 54.981 0.099 RESID 2 (Q): CB 30.760 30.760 29.925 0.835 RESID 2 (Q): H 8.900 8.900 8.537 0.363 RESID 3 (I): N 115.340 115.340 118.622 -3.282 RESID 3 (I): HA 4.213 4.213 4.777 -0.564 RESID 3 (I): C 172.450 172.450 173.935 -1.485 RESID 3 (I): CA 59.570 59.570 59.005 0.565 RESID 3 (I): CB 42.210 42.210 41.885 0.325 RESID 3 (I): H 8.320 8.320 8.885 -0.565 RESID 4 (F): N 118.110 118.110 120.452 -2.342 RESID 4 (F): HA 5.630 5.630 5.244 0.386 RESID 4 (F): C 175.320 175.320 174.797 0.523 RESID 4 (F): CA 55.210 55.210 56.621 -1.411 RESID 4 (F): CB 41.480 41.480 42.205 -0.725 RESID 4 (F): H 8.610 8.610 9.042 -0.432 RESID 5 (V): N 121.000 121.000 124.141 -3.141 RESID 5 (V): HA 4.725 4.725 4.809 -0.084 RESID 5 (V): C 174.870 174.870 174.477 0.393 RESID 5 (V): CA 60.620 60.620 61.606 -0.986 RESID 5 (V): CB 34.230 34.230 33.686 0.544 RESID 5 (V): H 9.300 9.300 9.374 -0.074 RESID 6 (K): N 127.520 127.520 129.046 -1.526 RESID 6 (K): HA 5.367 5.367 5.251 0.116 RESID 6 (K): C 177.140 177.140 175.908 1.232 RESID 6 (K): CA 54.520 54.520 53.735 0.785 RESID 6 (K): CB 35.050 35.050 35.713 -0.663 RESID 6 (K): H 8.820 8.820 9.367 -0.547 RESID 7 (T): N 115.400 115.400 118.312 -2.912 RESID 7 (T): HA 4.970 4.970 5.164 -0.194 RESID 7 (T): C 176.910 176.910 176.094 0.816 RESID 7 (T): CA 60.470 60.470 60.080 0.390 RESID 7 (T): CB 70.630 70.630 70.626 0.004 RESID 7 (T): H 8.730 8.730 9.062 -0.332 RESID 8 (L): N 121.330 121.330 120.959 0.371 RESID 8 (L): HA 4.310 4.310 4.462 -0.152 RESID 8 (L): C 178.800 178.800 177.194 1.606 RESID 8 (L): CA 57.580 57.580 56.617 0.963 RESID 8 (L): CB 41.970 41.970 42.391 -0.421 RESID 8 (L): H 9.100 9.100 8.571 0.529 RESID 9 (T): N 105.590 105.590 109.672 -4.082 RESID 9 (T): HA 4.428 4.428 4.433 -0.005 RESID 9 (T): C 175.520 175.520 175.747 -0.227 RESID 9 (T): CA 61.400 61.400 60.992 0.408 RESID 9 (T): CB 69.140 69.140 68.995 0.145 RESID 9 (T): H 7.630 7.630 7.532 0.098 RESID 10 (G): N 108.890 108.890 111.029 -2.139 RESID 10 (G): C 174.070 174.070 173.888 0.182 RESID 10 (G): CA 45.460 45.460 45.926 -0.466 RESID 10 (G): H 7.810 7.810 7.965 -0.155 RESID 11 (K): N 121.600 121.600 120.171 1.429 RESID 11 (K): HA 4.361 4.361 4.536 -0.175 RESID 11 (K): C 175.940 175.940 174.830 1.110 RESID 11 (K): CA 56.280 56.280 56.097 0.183 RESID 11 (K): CB 33.200 33.200 33.207 -0.007 RESID 11 (K): H 7.280 7.280 7.483 -0.203 RESID 12 (T): N 120.440 120.440 116.559 3.881 RESID 12 (T): HA 5.046 5.046 5.379 -0.333 RESID 12 (T): C 174.320 174.320 174.390 -0.070 RESID 12 (T): CA 62.390 62.390 61.576 0.814 RESID 12 (T): CB 69.910 69.910 70.773 -0.863 RESID 12 (T): H 8.650 8.650 8.262 0.388 RESID 13 (I): N 127.110 127.110 121.589 5.521 RESID 13 (I): HA 4.544 4.544 4.689 -0.145 RESID 13 (I): C 175.220 175.220 174.650 0.570 RESID 13 (I): CA 59.980 59.980 59.292 0.688 RESID 13 (I): CB 40.950 40.950 41.340 -0.390 RESID 13 (I): H 9.450 9.450 9.295 0.155 RESID 14 (T): N 121.520 121.520 118.210 3.310 RESID 14 (T): HA 4.964 4.964 4.852 0.112 RESID 14 (T): C 173.790 173.790 173.948 -0.158 RESID 14 (T): CA 61.940 61.940 60.405 1.535 RESID 14 (T): CB 69.650 69.650 69.695 -0.045 RESID 14 (T): H 8.710 8.710 8.312 0.398 RESID 15 (L): N 124.800 124.800 128.107 -3.307 RESID 15 (L): HA 4.780 4.780 4.666 0.114 RESID 15 (L): C 174.670 174.670 175.084 -0.414 RESID 15 (L): CA 52.830 52.830 53.579 -0.749 RESID 15 (L): CB 47.070 47.070 44.757 2.313 RESID 15 (L): H 8.710 8.710 8.834 -0.124 RESID 16 (E): N 122.160 122.160 123.315 -1.155 RESID 16 (E): HA 4.917 4.917 5.165 -0.248 RESID 16 (E): C 175.860 175.860 176.239 -0.379 RESID 16 (E): CA 54.820 54.820 55.407 -0.588 RESID 16 (E): CB 29.450 29.450 30.265 -0.815 RESID 16 (E): H 8.140 8.140 8.656 -0.516 RESID 17 (V): N 117.210 117.210 120.200 -2.990 RESID 17 (V): HA 4.714 4.714 4.525 0.189 RESID 17 (V): C 174.160 174.160 174.330 -0.170 RESID 17 (V): CA 58.430 58.430 59.164 -0.734 RESID 17 (V): CB 36.400 36.400 35.287 1.113 RESID 17 (V): H 8.900 8.900 8.946 -0.046 RESID 18 (E): N 118.990 118.990 122.242 -3.252 RESID 18 (E): HA 5.079 5.079 4.811 0.268 RESID 18 (E): C 176.160 176.160 175.798 0.362 RESID 18 (E): CA 52.720 52.720 52.353 0.367 RESID 18 (E): CB 30.310 30.310 30.838 -0.528 RESID 18 (E): H 8.640 8.640 8.387 0.253 RESID 19 (P): HA 4.141 4.141 4.302 -0.161 RESID 19 (P): C 175.310 175.310 176.943 -1.633 RESID 19 (P): CA 65.470 65.470 64.634 0.836 RESID 19 (P): CB 31.950 31.950 31.845 0.105 RESID 20 (S): N 103.400 103.400 112.166 -8.766 RESID 20 (S): HA 4.370 4.370 4.470 -0.100 RESID 20 (S): C 174.660 174.660 174.637 0.023 RESID 20 (S): CA 57.400 57.400 58.755 -1.355 RESID 20 (S): CB 63.370 63.370 63.757 -0.387 RESID 20 (S): H 7.040 7.040 8.685 -1.645 RESID 21 (D): N 123.480 123.480 123.694 -0.214 RESID 21 (D): HA 4.695 4.695 4.712 -0.017 RESID 21 (D): C 176.360 176.360 175.619 0.741 RESID 21 (D): CA 55.700 55.700 54.514 1.186 RESID 21 (D): CB 40.800 40.800 42.444 -1.644 RESID 21 (D): H 8.030 8.030 7.736 0.294 RESID 22 (T): N 108.800 108.800 114.476 -5.676 RESID 22 (T): HA 4.920 4.920 4.785 0.136 RESID 22 (T): C 176.750 176.750 176.217 0.533 RESID 22 (T): CA 59.690 59.690 61.168 -1.478 RESID 22 (T): CB 71.200 71.200 70.662 0.538 RESID 22 (T): H 7.900 7.900 8.180 -0.280 RESID 23 (I): N 121.190 121.190 122.086 -0.896 RESID 23 (I): HA 3.657 3.657 3.824 -0.167 RESID 23 (I): C 179.040 179.040 177.851 1.189 RESID 23 (I): CA 62.260 62.260 62.038 0.222 RESID 23 (I): CB 34.350 34.350 35.976 -1.626 RESID 23 (I): H 8.560 8.560 9.097 -0.537 RESID 24 (E): N 120.830 120.830 121.526 -0.696 RESID 24 (E): HA 3.917 3.917 3.844 0.073 RESID 24 (E): C 178.640 178.640 178.715 -0.075 RESID 24 (E): CA 60.220 60.220 60.334 -0.114 RESID 24 (E): CB 28.280 28.280 29.424 -1.144 RESID 24 (E): H 9.760 9.760 8.237 1.523 RESID 25 (N): N 120.570 120.570 118.052 2.518 RESID 25 (N): HA 4.525 4.525 4.487 0.038 RESID 25 (N): C 178.380 178.380 178.067 0.313 RESID 25 (N): CA 56.060 56.060 55.799 0.261 RESID 25 (N): CB 38.450 38.450 38.044 0.407 RESID 25 (N): H 7.920 7.920 7.679 0.241 RESID 26 (V): N 121.710 121.710 119.969 1.741 RESID 26 (V): HA 3.397 3.397 3.586 -0.189 RESID 26 (V): C 177.950 177.950 177.933 0.017 RESID 26 (V): CA 67.660 67.660 66.642 1.018 RESID 26 (V): CB 30.840 30.840 30.822 0.018 RESID 26 (V): H 8.070 8.070 8.240 -0.170 RESID 27 (K): N 118.860 118.860 119.757 -0.897 RESID 27 (K): HA 4.580 4.580 4.206 0.374 RESID 27 (K): C 180.550 180.550 179.276 1.274 RESID 27 (K): CA 59.250 59.250 59.575 -0.325 RESID 27 (K): CB 33.730 33.730 32.085 1.645 RESID 27 (K): H 8.560 8.560 7.856 0.704 RESID 28 (A): N 123.440 123.440 122.940 0.500 RESID 28 (A): HA 4.160 4.160 4.135 0.025 RESID 28 (A): C 180.300 180.300 178.934 1.366 RESID 28 (A): CA 55.370 55.370 54.907 0.463 RESID 28 (A): CB 17.710 17.710 18.442 -0.732 RESID 28 (A): H 8.060 8.060 8.302 -0.242 RESID 29 (K): N 119.940 119.940 119.772 0.168 RESID 29 (K): HA 4.207 4.207 4.000 0.207 RESID 29 (K): C 180.320 180.320 178.966 1.354 RESID 29 (K): CA 59.650 59.650 59.452 0.198 RESID 29 (K): CB 33.290 33.290 32.370 0.920 RESID 29 (K): H 7.850 7.850 7.751 0.099 RESID 30 (I): N 121.080 121.080 119.701 1.379 RESID 30 (I): HA 3.507 3.507 3.610 -0.103 RESID 30 (I): C 178.310 178.310 177.396 0.914 RESID 30 (I): CA 66.150 66.150 65.192 0.958 RESID 30 (I): CB 36.800 36.800 37.895 -1.095 RESID 30 (I): H 8.280 8.280 8.329 -0.049 RESID 31 (Q): N 123.490 123.490 120.788 2.702 RESID 31 (Q): HA 3.829 3.829 4.078 -0.249 RESID 31 (Q): C 178.890 178.890 178.733 0.157 RESID 31 (Q): CA 60.000 60.000 59.042 0.958 RESID 31 (Q): CB 27.720 27.720 28.535 -0.815 RESID 31 (Q): H 8.580 8.580 8.107 0.473 RESID 32 (D): N 119.360 119.360 120.179 -0.819 RESID 32 (D): HA 4.354 4.354 4.361 -0.007 RESID 32 (D): C 177.250 177.250 178.023 -0.773 RESID 32 (D): CA 57.190 57.190 56.934 0.256 RESID 32 (D): CB 40.580 40.580 40.873 -0.293 RESID 32 (D): H 8.010 8.010 8.386 -0.376 RESID 33 (K): N 115.130 115.130 118.829 -3.699 RESID 33 (K): HA 4.337 4.337 4.209 0.128 RESID 33 (K): C 177.870 177.870 178.502 -0.632 RESID 33 (K): CA 58.050 58.050 58.181 -0.131 RESID 33 (K): CB 34.170 34.170 33.103 1.067 RESID 33 (K): H 7.430 7.430 7.595 -0.165 RESID 34 (E): N 113.870 113.870 113.846 0.024 RESID 34 (E): HA 4.625 4.625 4.502 0.123 RESID 34 (E): C 177.840 177.840 176.479 1.361 RESID 34 (E): CA 55.170 55.170 55.980 -0.810 RESID 34 (E): CB 32.660 32.660 31.527 1.133 RESID 34 (E): H 8.740 8.740 8.127 0.613 RESID 35 (G): N 108.650 108.650 108.720 -0.070 RESID 35 (G): C 173.960 173.960 174.513 -0.553 RESID 35 (G): CA 46.080 46.080 45.895 0.185 RESID 35 (G): H 8.530 8.530 8.077 0.453 RESID 36 (I): N 119.880 119.880 122.396 -2.516 RESID 36 (I): HA 4.445 4.445 4.368 0.077 RESID 36 (I): C 173.590 173.590 174.188 -0.598 RESID 36 (I): CA 57.750 57.750 58.025 -0.275 RESID 36 (I): CB 40.580 40.580 38.632 1.948 RESID 36 (I): H 6.150 6.150 7.707 -1.557 RESID 37 (P): HA 4.634 4.634 4.821 -0.187 RESID 37 (P): C 176.940 176.940 176.228 0.712 RESID 37 (P): CA 61.660 61.660 61.410 0.251 RESID 37 (P): CB 31.850 31.850 31.461 0.389 RESID 38 (P): HA 4.117 4.117 4.157 -0.040 RESID 38 (P): C 178.320 178.320 178.847 -0.527 RESID 38 (P): CA 66.260 66.260 66.000 0.260 RESID 38 (P): CB 32.890 32.890 31.771 1.119 RESID 39 (D): N 113.380 113.380 116.835 -3.455 RESID 39 (D): HA 4.430 4.430 4.348 0.082 RESID 39 (D): C 177.090 177.090 177.648 -0.558 RESID 39 (D): CA 55.640 55.640 56.795 -1.155 RESID 39 (D): CB 39.540 39.540 40.456 -0.916 RESID 39 (D): H 8.550 8.550 8.585 -0.035 RESID 40 (Q): N 116.780 116.780 116.435 0.345 RESID 40 (Q): HA 4.464 4.464 4.344 0.120 RESID 40 (Q): C 175.380 175.380 176.074 -0.694 RESID 40 (Q): CA 55.640 55.640 56.029 -0.389 RESID 40 (Q): CB 30.140 30.140 29.324 0.816 RESID 40 (Q): H 7.820 7.820 8.404 -0.584 RESID 41 (Q): N 117.720 117.720 119.037 -1.317 RESID 41 (Q): HA 4.244 4.244 4.388 -0.144 RESID 41 (Q): C 176.300 176.300 175.579 0.721 RESID 41 (Q): CA 56.470 56.470 56.199 0.271 RESID 41 (Q): CB 31.650 31.650 29.878 1.772 RESID 41 (Q): H 7.480 7.480 7.255 0.225 RESID 42 (R): N 122.680 122.680 125.355 -2.675 RESID 42 (R): HA 4.500 4.500 4.606 -0.106 RESID 42 (R): C 174.050 174.050 173.739 0.311 RESID 42 (R): CA 55.050 55.050 54.688 0.362 RESID 42 (R): CB 31.750 31.750 32.678 -0.928 RESID 42 (R): H 8.530 8.530 9.195 -0.665 RESID 43 (L): N 124.040 124.040 127.437 -3.397 RESID 43 (L): C 175.290 175.290 175.613 -0.323 RESID 43 (L): CA 52.980 52.980 54.534 -1.554 RESID 43 (L): CB 45.790 45.790 43.517 2.273 RESID 43 (L): H 8.820 8.820 8.709 0.111 RESID 44 (I): N 121.920 121.920 122.475 -0.555 RESID 44 (I): HA 4.992 4.992 4.968 0.024 RESID 44 (I): C 176.060 176.060 174.100 1.960 RESID 44 (I): CA 58.980 58.980 59.981 -1.001 RESID 44 (I): CB 41.420 41.420 41.955 -0.535 RESID 44 (I): H 9.030 9.030 9.157 -0.127 RESID 45 (F): N 125.390 125.390 126.201 -0.811 RESID 45 (F): HA 5.045 5.045 5.040 0.005 RESID 45 (F): C 174.470 174.470 174.317 0.153 RESID 45 (F): CA 57.020 57.020 55.954 1.066 RESID 45 (F): CB 43.760 43.760 43.061 0.699 RESID 45 (F): H 8.830 8.830 9.107 -0.277 RESID 46 (A): N 132.200 132.200 130.076 2.124 RESID 46 (A): HA 3.690 3.690 3.626 0.064 RESID 46 (A): C 177.290 177.290 177.082 0.208 RESID 46 (A): CA 52.540 52.540 52.824 -0.284 RESID 46 (A): CB 16.570 16.570 16.191 0.379 RESID 46 (A): H 8.810 8.810 9.132 -0.322 RESID 47 (G): N 102.340 102.340 105.186 -2.846 RESID 47 (G): C 173.810 173.810 174.607 -0.797 RESID 47 (G): CA 45.350 45.350 45.437 -0.087 RESID 47 (G): H 8.130 8.130 8.548 -0.418 RESID 48 (K): N 121.570 121.570 121.601 -0.031 RESID 48 (K): HA 4.622 4.622 4.650 -0.028 RESID 48 (K): C 174.700 174.700 175.335 -0.635 RESID 48 (K): CA 54.550 54.550 54.878 -0.328 RESID 48 (K): CB 34.530 34.530 34.598 -0.068 RESID 48 (K): H 7.980 7.980 8.088 -0.108 RESID 49 (Q): N 122.410 122.410 122.202 0.208 RESID 49 (Q): HA 4.560 4.560 4.312 0.248 RESID 49 (Q): C 175.670 175.670 175.583 0.087 RESID 49 (Q): CA 55.740 55.740 56.087 -0.347 RESID 49 (Q): CB 29.000 29.000 29.365 -0.365 RESID 49 (Q): H 8.600 8.600 8.462 0.138 RESID 50 (L): N 125.520 125.520 128.507 -2.987 RESID 50 (L): HA 4.090 4.090 3.935 0.155 RESID 50 (L): C 176.660 176.660 175.763 0.897 RESID 50 (L): CA 54.240 54.240 53.877 0.363 RESID 50 (L): CB 41.570 41.570 42.277 -0.707 RESID 50 (L): H 8.530 8.530 8.210 0.320 RESID 51 (E): N 122.940 122.940 122.447 0.493 RESID 51 (E): HA 4.488 4.488 4.572 -0.084 RESID 51 (E): C 175.870 175.870 176.795 -0.925 RESID 51 (E): CA 55.960 55.960 54.945 1.015 RESID 51 (E): CB 31.570 31.570 32.332 -0.762 RESID 51 (E): H 8.400 8.400 7.791 0.609 RESID 52 (D): N 120.030 120.030 122.981 -2.951 RESID 52 (D): HA 4.359 4.359 4.491 -0.132 RESID 52 (D): C 177.330 177.330 177.428 -0.098 RESID 52 (D): CA 56.960 56.960 57.039 -0.079 RESID 52 (D): CB 40.850 40.850 40.850 0.000 RESID 52 (D): H 8.160 8.160 8.826 -0.666 RESID 53 (G): N 106.660 106.660 105.033 1.627 RESID 53 (G): C 174.870 174.870 173.897 0.973 RESID 53 (G): CA 45.170 45.170 44.772 0.398 RESID 53 (G): H 9.390 9.390 8.489 0.901 RESID 54 (R): N 119.050 119.050 120.418 -1.368 RESID 54 (R): HA 4.695 4.695 4.735 -0.040 RESID 54 (R): C 175.350 175.350 175.143 0.207 RESID 54 (R): CA 54.390 54.390 54.098 0.292 RESID 54 (R): CB 32.650 32.650 33.761 -1.111 RESID 54 (R): H 7.460 7.460 7.467 -0.007 RESID 55 (T): N 108.400 108.400 110.932 -2.532 RESID 55 (T): HA 5.240 5.240 5.146 0.094 RESID 55 (T): C 176.560 176.560 176.234 0.326 RESID 55 (T): CA 59.690 59.690 59.867 -0.177 RESID 55 (T): CB 72.260 72.260 71.559 0.701 RESID 55 (T): H 8.730 8.730 9.234 -0.504 RESID 56 (L): N 117.920 117.920 120.183 -2.263 RESID 56 (L): HA 4.060 4.060 4.110 -0.050 RESID 56 (L): C 180.810 180.810 178.868 1.942 RESID 56 (L): CA 58.710 58.710 58.448 0.262 RESID 56 (L): CB 40.370 40.370 41.478 -1.108 RESID 56 (L): H 8.140 8.140 8.987 -0.847 RESID 57 (S): N 113.330 113.330 113.773 -0.443 RESID 57 (S): HA 4.370 4.370 4.262 0.108 RESID 57 (S): C 178.310 178.310 176.354 1.956 RESID 57 (S): CA 61.080 61.080 61.235 -0.155 RESID 57 (S): CB 62.530 62.530 62.539 -0.010 RESID 57 (S): H 8.470 8.470 8.146 0.324 RESID 58 (D): N 124.190 124.190 123.595 0.595 RESID 58 (D): HA 4.296 4.296 4.275 0.021 RESID 58 (D): C 177.400 177.400 177.115 0.285 RESID 58 (D): CA 57.180 57.180 56.494 0.686 RESID 58 (D): CB 40.100 40.100 40.224 -0.124 RESID 58 (D): H 7.930 7.930 7.619 0.311 RESID 59 (Y): N 115.510 115.510 115.736 -0.226 RESID 59 (Y): HA 4.670 4.670 4.556 0.114 RESID 59 (Y): C 174.700 174.700 175.099 -0.399 RESID 59 (Y): CA 58.250 58.250 57.522 0.728 RESID 59 (Y): CB 40.070 40.070 38.195 1.875 RESID 59 (Y): H 7.250 7.250 7.311 -0.061 RESID 60 (N): N 115.900 115.900 116.021 -0.121 RESID 60 (N): HA 4.355 4.355 4.409 -0.054 RESID 60 (N): C 174.340 174.340 174.826 -0.486 RESID 60 (N): CA 54.120 54.120 53.854 0.266 RESID 60 (N): CB 37.410 37.410 37.531 -0.121 RESID 60 (N): H 8.150 8.150 7.465 0.685 RESID 61 (I): N 118.600 118.600 118.577 0.023 RESID 61 (I): HA 3.393 3.393 3.706 -0.313 RESID 61 (I): C 174.610 174.610 175.283 -0.673 RESID 61 (I): CA 62.420 62.420 62.008 0.412 RESID 61 (I): CB 36.740 36.740 38.395 -1.655 RESID 61 (I): H 7.250 7.250 8.058 -0.808 RESID 62 (Q): N 124.740 124.740 122.461 2.279 RESID 62 (Q): HA 4.506 4.506 4.616 -0.110 RESID 62 (Q): C 175.970 175.970 176.115 -0.145 RESID 62 (Q): CA 53.660 53.660 53.294 0.366 RESID 62 (Q): CB 31.650 31.650 31.195 0.455 RESID 62 (Q): H 7.610 7.610 8.008 -0.398 RESID 63 (K): N 120.300 120.300 122.801 -2.501 RESID 63 (K): HA 4.001 4.001 4.018 -0.017 RESID 63 (K): C 175.810 175.810 176.997 -1.187 RESID 63 (K): CA 57.790 57.790 58.332 -0.542 RESID 63 (K): CB 32.650 32.650 32.542 0.108 RESID 63 (K): H 8.490 8.490 8.773 -0.283 RESID 64 (E): N 113.950 113.950 120.741 -6.791 RESID 64 (E): HA 3.465 3.465 4.088 -0.623 RESID 64 (E): C 175.250 175.250 176.343 -1.093 RESID 64 (E): CA 57.890 57.890 58.221 -0.331 RESID 64 (E): CB 25.900 25.900 28.494 -2.594 RESID 64 (E): H 9.280 9.280 9.108 0.172 RESID 65 (S): N 114.730 114.730 114.250 0.480 RESID 65 (S): HA 4.640 4.640 4.517 0.123 RESID 65 (S): C 172.160 172.160 174.043 -1.883 RESID 65 (S): CA 60.890 60.890 59.770 1.120 RESID 65 (S): CB 64.910 64.910 64.510 0.400 RESID 65 (S): H 7.670 7.670 7.899 -0.229 RESID 66 (T): N 117.110 117.110 118.125 -1.015 RESID 66 (T): HA 5.270 5.270 5.525 -0.255 RESID 66 (T): C 173.950 173.950 173.939 0.011 RESID 66 (T): CA 62.340 62.340 61.965 0.375 RESID 66 (T): CB 70.080 70.080 70.362 -0.282 RESID 66 (T): H 8.730 8.730 8.410 0.320 RESID 67 (L): N 127.110 127.110 127.315 -0.205 RESID 67 (L): HA 5.060 5.060 5.033 0.027 RESID 67 (L): C 175.770 175.770 175.272 0.498 RESID 67 (L): CA 53.900 53.900 54.204 -0.304 RESID 67 (L): CB 44.260 44.260 44.282 -0.022 RESID 67 (L): H 9.410 9.410 9.288 0.122 RESID 68 (H): N 118.380 118.380 123.056 -4.676 RESID 68 (H): HA 5.240 5.240 5.438 -0.198 RESID 68 (H): C 173.150 173.150 173.558 -0.408 RESID 68 (H): CA 55.000 55.000 53.862 1.138 RESID 68 (H): CB 30.530 30.530 31.584 -1.054 RESID 68 (H): H 9.230 9.230 9.314 -0.084 RESID 69 (L): N 124.460 124.460 130.168 -5.708 RESID 69 (L): HA 5.190 5.190 4.959 0.231 RESID 69 (L): C 175.270 175.270 174.012 1.258 RESID 69 (L): CA 53.890 53.890 53.745 0.145 RESID 69 (L): CB 44.380 44.380 45.033 -0.653 RESID 69 (L): H 8.340 8.340 9.092 -0.752 RESID 70 (V): N 126.940 126.940 126.014 0.926 RESID 70 (V): HA 4.350 4.350 4.307 0.043 RESID 70 (V): C 174.000 174.000 174.330 -0.330 RESID 70 (V): CA 60.800 60.800 60.210 0.590 RESID 70 (V): CB 34.910 34.910 35.372 -0.462 RESID 70 (V): H 9.200 9.200 8.909 0.291 RESID 71 (L): N 123.130 123.130 124.869 -1.739 RESID 71 (L): HA 5.060 5.060 5.197 -0.137 RESID 71 (L): C 177.830 177.830 177.235 0.595 RESID 71 (L): CA 53.940 53.940 54.073 -0.133 RESID 71 (L): CB 42.850 42.850 42.837 0.014 RESID 71 (L): H 8.120 8.120 8.302 -0.182 RESID 72 (R): N 123.490 123.490 124.092 -0.602 RESID 72 (R): HA 4.301 4.301 4.425 -0.124 RESID 72 (R): C 175.350 175.350 175.246 0.104 RESID 72 (R): CA 55.610 55.610 55.538 0.072 RESID 72 (R): CB 31.350 31.350 31.181 0.169 RESID 72 (R): H 8.580 8.580 8.633 -0.053 N HA C CA CB H RESID 3 (I): -3.282 -0.564 -1.485 0.565 0.325 -0.565 RESID 4 (F): -2.342 0.386 0.523 -1.411 -0.725 -0.432 RESID 5 (V): -3.141 -0.084 0.393 -0.986 0.544 -0.074 RESID 6 (K): -1.526 0.116 1.232 0.785 -0.663 -0.547 RESID 7 (T): -2.912 -0.194 0.816 0.390 0.004 -0.332 RESID 8 (L): 0.371 -0.152 1.606 0.963 -0.421 0.529 RESID 9 (T): -4.082 -0.005 -0.227 0.408 0.145 0.098 RESID 10 (G): -2.139 ----- 0.182 -0.466 ----- -0.155 RESID 11 (K): 1.429 -0.175 1.110 0.183 -0.007 -0.203 RESID 12 (T): 3.881 -0.333 -0.070 0.814 -0.863 0.388 RESID 13 (I): 5.521 -0.145 0.570 0.688 -0.390 0.155 RESID 14 (T): 3.310 0.112 -0.158 1.535 -0.045 0.398 RESID 15 (L): -3.307 0.114 -0.414 -0.749 2.313 -0.124 RESID 16 (E): -1.155 -0.248 -0.379 -0.588 -0.815 -0.516 RESID 17 (V): -2.990 0.189 -0.170 -0.734 1.113 -0.046 RESID 18 (E): -3.252 0.268 0.362 0.367 -0.528 0.253 RESID 19 (P): ----- -0.161 -1.633 0.836 0.105 ----- RESID 20 (S): -8.766 -0.100 0.023 -1.355 -0.387 -1.645 RESID 21 (D): -0.214 -0.017 0.741 1.186 -1.644 0.294 RESID 22 (T): -5.676 0.136 0.533 -1.478 0.538 -0.280 RESID 23 (I): -0.896 -0.167 1.189 0.222 -1.626 -0.537 RESID 24 (E): -0.696 0.073 -0.075 -0.114 -1.144 1.523 RESID 25 (N): 2.518 0.038 0.313 0.261 0.407 0.241 RESID 26 (V): 1.741 -0.189 0.017 1.018 0.018 -0.170 RESID 27 (K): -0.897 0.374 1.274 -0.325 1.645 0.704 RESID 28 (A): 0.500 0.025 1.366 0.463 -0.732 -0.242 RESID 29 (K): 0.168 0.207 1.354 0.198 0.920 0.099 RESID 30 (I): 1.379 -0.103 0.914 0.958 -1.095 -0.049 RESID 31 (Q): 2.702 -0.249 0.157 0.958 -0.815 0.473 RESID 32 (D): -0.819 -0.007 -0.773 0.256 -0.293 -0.376 RESID 33 (K): -3.699 0.128 -0.632 -0.131 1.067 -0.165 RESID 34 (E): 0.024 0.123 1.361 -0.810 1.133 0.613 RESID 35 (G): -0.070 ----- -0.553 0.185 ----- 0.453 RESID 36 (I): -2.516 0.077 -0.598 -0.275 1.948 -1.557 RESID 37 (P): ----- -0.187 0.712 0.251 0.389 ----- RESID 38 (P): ----- -0.040 -0.527 0.260 1.119 ----- RESID 39 (D): -3.455 0.082 -0.558 -1.155 -0.916 -0.035 RESID 40 (Q): 0.345 0.120 -0.694 -0.389 0.816 -0.584 RESID 41 (Q): -1.317 -0.144 0.721 0.271 1.772 0.225 RESID 42 (R): -2.675 -0.106 0.311 0.362 -0.928 -0.665 RESID 43 (L): -3.397 ----- -0.323 -1.554 2.273 0.111 RESID 44 (I): -0.555 0.024 1.960 -1.001 -0.535 -0.127 RESID 45 (F): -0.811 0.005 0.153 1.066 0.699 -0.277 RESID 46 (A): 2.124 0.064 0.208 -0.284 0.379 -0.322 RESID 47 (G): -2.846 ----- -0.797 -0.087 ----- -0.418 RESID 48 (K): -0.031 -0.028 -0.635 -0.328 -0.068 -0.108 RESID 49 (Q): 0.208 0.248 0.087 -0.347 -0.365 0.138 RESID 50 (L): -2.987 0.155 0.897 0.363 -0.707 0.320 RESID 51 (E): 0.493 -0.084 -0.925 1.015 -0.762 0.609 RESID 52 (D): -2.951 -0.132 -0.098 -0.079 0.000 -0.666 RESID 53 (G): 1.627 ----- 0.973 0.398 ----- 0.901 RESID 54 (R): -1.368 -0.040 0.207 0.292 -1.111 -0.007 RESID 55 (T): -2.532 0.094 0.326 -0.177 0.701 -0.504 RESID 56 (L): -2.263 -0.050 1.942 0.262 -1.108 -0.847 RESID 57 (S): -0.443 0.108 1.956 -0.155 -0.010 0.324 RESID 58 (D): 0.595 0.021 0.285 0.686 -0.124 0.311 RESID 59 (Y): -0.226 0.114 -0.399 0.728 1.875 -0.061 RESID 60 (N): -0.121 -0.054 -0.486 0.266 -0.121 0.685 RESID 61 (I): 0.023 -0.313 -0.673 0.412 -1.655 -0.808 RESID 62 (Q): 2.279 -0.110 -0.145 0.366 0.455 -0.398 RESID 63 (K): -2.501 -0.017 -1.187 -0.542 0.108 -0.283 RESID 64 (E): -6.791 -0.623 -1.093 -0.331 -2.594 0.172 RESID 65 (S): 0.480 0.123 -1.883 1.120 0.400 -0.229 RESID 66 (T): -1.015 -0.255 0.011 0.375 -0.282 0.320 RESID 67 (L): -0.205 0.027 0.498 -0.304 -0.022 0.122 RESID 68 (H): -4.676 -0.198 -0.408 1.138 -1.054 -0.084 RESID 69 (L): -5.708 0.231 1.258 0.145 -0.653 -0.752 RESID 70 (V): 0.926 0.043 -0.330 0.590 -0.462 0.291 RESID 71 (L): -1.739 -0.137 0.595 -0.133 0.014 -0.182 RESID 72 (R): -0.602 -0.124 0.104 0.072 0.169 -0.053 DATA CS_STAT_INFO N RMS: 2.714 ppm Count: 68 Average Difference: 1.046 +/- 2.523 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 74 Average Difference: -0.009 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 71 Average Difference: -0.166 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 0.692 ppm Count: 71 Average Difference: -0.105 +/- 0.689 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 67 Average Difference: 0.021 +/- 0.974 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 68 Average Difference: 0.063 +/- 0.515 ppm ############################################################################ For conformer 193: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 125.584 -2.364 RESID 2 (Q): HA 5.249 5.249 5.176 0.073 RESID 2 (Q): C 175.920 175.920 175.745 0.175 RESID 2 (Q): CA 55.080 55.080 53.901 1.179 RESID 2 (Q): CB 30.760 30.760 30.008 0.752 RESID 2 (Q): H 8.900 8.900 8.536 0.364 RESID 3 (I): N 115.340 115.340 115.202 0.138 RESID 3 (I): HA 4.213 4.213 4.518 -0.305 RESID 3 (I): C 172.450 172.450 173.269 -0.819 RESID 3 (I): CA 59.570 59.570 59.648 -0.078 RESID 3 (I): CB 42.210 42.210 42.280 -0.070 RESID 3 (I): H 8.320 8.320 7.981 0.339 RESID 4 (F): N 118.110 118.110 119.677 -1.567 RESID 4 (F): HA 5.630 5.630 5.426 0.204 RESID 4 (F): C 175.320 175.320 175.251 0.069 RESID 4 (F): CA 55.210 55.210 55.681 -0.471 RESID 4 (F): CB 41.480 41.480 42.260 -0.780 RESID 4 (F): H 8.610 8.610 8.681 -0.071 RESID 5 (V): N 121.000 121.000 121.709 -0.709 RESID 5 (V): HA 4.725 4.725 4.783 -0.058 RESID 5 (V): C 174.870 174.870 174.226 0.644 RESID 5 (V): CA 60.620 60.620 61.298 -0.678 RESID 5 (V): CB 34.230 34.230 34.768 -0.538 RESID 5 (V): H 9.300 9.300 9.328 -0.028 RESID 6 (K): N 127.520 127.520 128.568 -1.048 RESID 6 (K): HA 5.367 5.367 5.480 -0.113 RESID 6 (K): C 177.140 177.140 176.003 1.137 RESID 6 (K): CA 54.520 54.520 54.114 0.406 RESID 6 (K): CB 35.050 35.050 36.134 -1.084 RESID 6 (K): H 8.820 8.820 9.225 -0.405 RESID 7 (T): N 115.400 115.400 118.621 -3.221 RESID 7 (T): HA 4.970 4.970 5.039 -0.069 RESID 7 (T): C 176.910 176.910 176.316 0.594 RESID 7 (T): CA 60.470 60.470 60.778 -0.308 RESID 7 (T): CB 70.630 70.630 70.642 -0.012 RESID 7 (T): H 8.730 8.730 8.894 -0.164 RESID 8 (L): N 121.330 121.330 124.397 -3.067 RESID 8 (L): HA 4.310 4.310 4.208 0.102 RESID 8 (L): C 178.800 178.800 177.568 1.232 RESID 8 (L): CA 57.580 57.580 56.999 0.581 RESID 8 (L): CB 41.970 41.970 41.978 -0.008 RESID 8 (L): H 9.100 9.100 8.867 0.233 RESID 9 (T): N 105.590 105.590 108.699 -3.109 RESID 9 (T): HA 4.428 4.428 4.344 0.084 RESID 9 (T): C 175.520 175.520 175.488 0.032 RESID 9 (T): CA 61.400 61.400 61.785 -0.385 RESID 9 (T): CB 69.140 69.140 69.658 -0.518 RESID 9 (T): H 7.630 7.630 7.735 -0.105 RESID 10 (G): N 108.890 108.890 110.743 -1.853 RESID 10 (G): C 174.070 174.070 173.890 0.180 RESID 10 (G): CA 45.460 45.460 44.838 0.622 RESID 10 (G): H 7.810 7.810 7.935 -0.125 RESID 11 (K): N 121.600 121.600 121.850 -0.250 RESID 11 (K): HA 4.361 4.361 4.363 -0.002 RESID 11 (K): C 175.940 175.940 175.572 0.368 RESID 11 (K): CA 56.280 56.280 56.291 -0.011 RESID 11 (K): CB 33.200 33.200 33.701 -0.501 RESID 11 (K): H 7.280 7.280 7.594 -0.314 RESID 12 (T): N 120.440 120.440 120.368 0.072 RESID 12 (T): HA 5.046 5.046 5.004 0.042 RESID 12 (T): C 174.320 174.320 173.823 0.497 RESID 12 (T): CA 62.390 62.390 61.468 0.922 RESID 12 (T): CB 69.910 69.910 70.250 -0.340 RESID 12 (T): H 8.650 8.650 8.344 0.306 RESID 13 (I): N 127.110 127.110 128.613 -1.503 RESID 13 (I): HA 4.544 4.544 4.498 0.046 RESID 13 (I): C 175.220 175.220 174.824 0.396 RESID 13 (I): CA 59.980 59.980 58.590 1.391 RESID 13 (I): CB 40.950 40.950 40.091 0.859 RESID 13 (I): H 9.450 9.450 9.307 0.143 RESID 14 (T): N 121.520 121.520 123.629 -2.109 RESID 14 (T): HA 4.964 4.964 5.005 -0.041 RESID 14 (T): C 173.790 173.790 173.610 0.180 RESID 14 (T): CA 61.940 61.940 61.827 0.113 RESID 14 (T): CB 69.650 69.650 70.228 -0.578 RESID 14 (T): H 8.710 8.710 8.425 0.285 RESID 15 (L): N 124.800 124.800 126.593 -1.793 RESID 15 (L): HA 4.780 4.780 4.748 0.032 RESID 15 (L): C 174.670 174.670 175.245 -0.575 RESID 15 (L): CA 52.830 52.830 53.292 -0.462 RESID 15 (L): CB 47.070 47.070 46.148 0.922 RESID 15 (L): H 8.710 8.710 8.806 -0.096 RESID 16 (E): N 122.160 122.160 121.908 0.252 RESID 16 (E): HA 4.917 4.917 5.145 -0.228 RESID 16 (E): C 175.860 175.860 175.922 -0.062 RESID 16 (E): CA 54.820 54.820 54.897 -0.076 RESID 16 (E): CB 29.450 29.450 30.660 -1.210 RESID 16 (E): H 8.140 8.140 8.476 -0.336 RESID 17 (V): N 117.210 117.210 117.400 -0.190 RESID 17 (V): HA 4.714 4.714 5.070 -0.356 RESID 17 (V): C 174.160 174.160 174.934 -0.774 RESID 17 (V): CA 58.430 58.430 58.689 -0.259 RESID 17 (V): CB 36.400 36.400 35.870 0.530 RESID 17 (V): H 8.900 8.900 8.913 -0.013 RESID 18 (E): N 118.990 118.990 120.707 -1.717 RESID 18 (E): HA 5.079 5.079 4.799 0.280 RESID 18 (E): C 176.160 176.160 175.023 1.137 RESID 18 (E): CA 52.720 52.720 52.734 -0.014 RESID 18 (E): CB 30.310 30.310 31.043 -0.733 RESID 18 (E): H 8.640 8.640 8.860 -0.220 RESID 19 (P): HA 4.141 4.141 4.247 -0.106 RESID 19 (P): C 175.310 175.310 177.483 -2.173 RESID 19 (P): CA 65.470 65.470 65.607 -0.137 RESID 19 (P): CB 31.950 31.950 31.927 0.023 RESID 20 (S): N 103.400 103.400 108.857 -5.457 RESID 20 (S): HA 4.370 4.370 4.303 0.067 RESID 20 (S): C 174.660 174.660 174.786 -0.126 RESID 20 (S): CA 57.400 57.400 59.399 -1.999 RESID 20 (S): CB 63.370 63.370 62.582 0.788 RESID 20 (S): H 7.040 7.040 7.989 -0.949 RESID 21 (D): N 123.480 123.480 124.657 -1.177 RESID 21 (D): HA 4.695 4.695 4.640 0.055 RESID 21 (D): C 176.360 176.360 176.170 0.190 RESID 21 (D): CA 55.700 55.700 55.720 -0.020 RESID 21 (D): CB 40.800 40.800 41.502 -0.702 RESID 21 (D): H 8.030 8.030 7.875 0.155 RESID 22 (T): N 108.800 108.800 113.029 -4.229 RESID 22 (T): HA 4.920 4.920 4.822 0.098 RESID 22 (T): C 176.750 176.750 175.709 1.041 RESID 22 (T): CA 59.690 59.690 61.117 -1.427 RESID 22 (T): CB 71.200 71.200 71.454 -0.254 RESID 22 (T): H 7.900 7.900 8.162 -0.262 RESID 23 (I): N 121.190 121.190 122.135 -0.945 RESID 23 (I): HA 3.657 3.657 3.964 -0.307 RESID 23 (I): C 179.040 179.040 177.819 1.221 RESID 23 (I): CA 62.260 62.260 62.298 -0.038 RESID 23 (I): CB 34.350 34.350 36.609 -2.259 RESID 23 (I): H 8.560 8.560 8.735 -0.175 RESID 24 (E): N 120.830 120.830 121.169 -0.339 RESID 24 (E): HA 3.917 3.917 3.883 0.034 RESID 24 (E): C 178.640 178.640 178.663 -0.023 RESID 24 (E): CA 60.220 60.220 60.057 0.163 RESID 24 (E): CB 28.280 28.280 29.465 -1.185 RESID 24 (E): H 9.760 9.760 8.300 1.460 RESID 25 (N): N 120.570 120.570 117.460 3.110 RESID 25 (N): HA 4.525 4.525 4.583 -0.058 RESID 25 (N): C 178.380 178.380 177.881 0.499 RESID 25 (N): CA 56.060 56.060 55.703 0.357 RESID 25 (N): CB 38.450 38.450 38.819 -0.369 RESID 25 (N): H 7.920 7.920 7.666 0.254 RESID 26 (V): N 121.710 121.710 121.600 0.110 RESID 26 (V): HA 3.397 3.397 3.560 -0.163 RESID 26 (V): C 177.950 177.950 177.569 0.381 RESID 26 (V): CA 67.660 67.660 67.079 0.581 RESID 26 (V): CB 30.840 30.840 31.685 -0.845 RESID 26 (V): H 8.070 8.070 8.466 -0.396 RESID 27 (K): N 118.860 118.860 120.008 -1.148 RESID 27 (K): HA 4.580 4.580 4.225 0.355 RESID 27 (K): C 180.550 180.550 179.294 1.256 RESID 27 (K): CA 59.250 59.250 59.599 -0.349 RESID 27 (K): CB 33.730 33.730 32.231 1.499 RESID 27 (K): H 8.560 8.560 8.457 0.103 RESID 28 (A): N 123.440 123.440 122.667 0.773 RESID 28 (A): HA 4.160 4.160 3.991 0.169 RESID 28 (A): C 180.300 180.300 179.069 1.231 RESID 28 (A): CA 55.370 55.370 55.209 0.161 RESID 28 (A): CB 17.710 17.710 18.321 -0.611 RESID 28 (A): H 8.060 8.060 8.034 0.026 RESID 29 (K): N 119.940 119.940 119.415 0.525 RESID 29 (K): HA 4.207 4.207 3.989 0.218 RESID 29 (K): C 180.320 180.320 179.048 1.272 RESID 29 (K): CA 59.650 59.650 59.494 0.156 RESID 29 (K): CB 33.290 33.290 32.383 0.907 RESID 29 (K): H 7.850 7.850 7.919 -0.069 RESID 30 (I): N 121.080 121.080 120.355 0.725 RESID 30 (I): HA 3.507 3.507 3.592 -0.085 RESID 30 (I): C 178.310 178.310 177.414 0.896 RESID 30 (I): CA 66.150 66.150 65.383 0.767 RESID 30 (I): CB 36.800 36.800 37.654 -0.854 RESID 30 (I): H 8.280 8.280 8.596 -0.316 RESID 31 (Q): N 123.490 123.490 120.024 3.466 RESID 31 (Q): HA 3.829 3.829 3.938 -0.109 RESID 31 (Q): C 178.890 178.890 178.640 0.250 RESID 31 (Q): CA 60.000 60.000 59.199 0.801 RESID 31 (Q): CB 27.720 27.720 28.450 -0.730 RESID 31 (Q): H 8.580 8.580 7.895 0.685 RESID 32 (D): N 119.360 119.360 119.525 -0.165 RESID 32 (D): HA 4.354 4.354 4.449 -0.095 RESID 32 (D): C 177.250 177.250 177.910 -0.660 RESID 32 (D): CA 57.190 57.190 56.523 0.667 RESID 32 (D): CB 40.580 40.580 40.917 -0.337 RESID 32 (D): H 8.010 8.010 8.109 -0.099 RESID 33 (K): N 115.130 115.130 119.337 -4.207 RESID 33 (K): HA 4.337 4.337 4.223 0.114 RESID 33 (K): C 177.870 177.870 178.563 -0.693 RESID 33 (K): CA 58.050 58.050 58.248 -0.198 RESID 33 (K): CB 34.170 34.170 33.227 0.943 RESID 33 (K): H 7.430 7.430 7.668 -0.238 RESID 34 (E): N 113.870 113.870 114.635 -0.765 RESID 34 (E): HA 4.625 4.625 4.546 0.079 RESID 34 (E): C 177.840 177.840 176.586 1.254 RESID 34 (E): CA 55.170 55.170 55.718 -0.548 RESID 34 (E): CB 32.660 32.660 30.695 1.965 RESID 34 (E): H 8.740 8.740 8.224 0.516 RESID 35 (G): N 108.650 108.650 108.462 0.188 RESID 35 (G): C 173.960 173.960 174.578 -0.618 RESID 35 (G): CA 46.080 46.080 46.044 0.036 RESID 35 (G): H 8.530 8.530 8.056 0.474 RESID 36 (I): N 119.880 119.880 121.885 -2.005 RESID 36 (I): HA 4.445 4.445 4.279 0.166 RESID 36 (I): C 173.590 173.590 174.200 -0.610 RESID 36 (I): CA 57.750 57.750 58.345 -0.595 RESID 36 (I): CB 40.580 40.580 38.605 1.974 RESID 36 (I): H 6.150 6.150 7.682 -1.532 RESID 37 (P): HA 4.634 4.634 5.061 -0.427 RESID 37 (P): C 176.940 176.940 175.964 0.976 RESID 37 (P): CA 61.660 61.660 60.758 0.902 RESID 37 (P): CB 31.850 31.850 31.349 0.501 RESID 38 (P): HA 4.117 4.117 4.210 -0.093 RESID 38 (P): C 178.320 178.320 178.411 -0.091 RESID 38 (P): CA 66.260 66.260 65.555 0.705 RESID 38 (P): CB 32.890 32.890 31.821 1.069 RESID 39 (D): N 113.380 113.380 116.579 -3.199 RESID 39 (D): HA 4.430 4.430 4.357 0.073 RESID 39 (D): C 177.090 177.090 177.170 -0.080 RESID 39 (D): CA 55.640 55.640 56.712 -1.072 RESID 39 (D): CB 39.540 39.540 40.298 -0.758 RESID 39 (D): H 8.550 8.550 8.823 -0.273 RESID 40 (Q): N 116.780 116.780 116.498 0.282 RESID 40 (Q): HA 4.464 4.464 4.258 0.206 RESID 40 (Q): C 175.380 175.380 176.635 -1.255 RESID 40 (Q): CA 55.640 55.640 56.644 -1.004 RESID 40 (Q): CB 30.140 30.140 29.753 0.387 RESID 40 (Q): H 7.820 7.820 7.809 0.011 RESID 41 (Q): N 117.720 117.720 119.587 -1.867 RESID 41 (Q): HA 4.244 4.244 4.490 -0.246 RESID 41 (Q): C 176.300 176.300 175.191 1.109 RESID 41 (Q): CA 56.470 56.470 55.905 0.565 RESID 41 (Q): CB 31.650 31.650 29.122 2.528 RESID 41 (Q): H 7.480 7.480 7.494 -0.014 RESID 42 (R): N 122.680 122.680 127.228 -4.548 RESID 42 (R): HA 4.500 4.500 4.577 -0.077 RESID 42 (R): C 174.050 174.050 174.232 -0.182 RESID 42 (R): CA 55.050 55.050 54.774 0.276 RESID 42 (R): CB 31.750 31.750 31.910 -0.160 RESID 42 (R): H 8.530 8.530 9.145 -0.615 RESID 43 (L): N 124.040 124.040 127.740 -3.700 RESID 43 (L): C 175.290 175.290 176.216 -0.926 RESID 43 (L): CA 52.980 52.980 54.100 -1.120 RESID 43 (L): CB 45.790 45.790 43.477 2.313 RESID 43 (L): H 8.820 8.820 8.771 0.049 RESID 44 (I): N 121.920 121.920 121.899 0.021 RESID 44 (I): HA 4.992 4.992 4.878 0.114 RESID 44 (I): C 176.060 176.060 174.204 1.856 RESID 44 (I): CA 58.980 58.980 60.470 -1.490 RESID 44 (I): CB 41.420 41.420 41.779 -0.360 RESID 44 (I): H 9.030 9.030 9.069 -0.039 RESID 45 (F): N 125.390 125.390 125.262 0.128 RESID 45 (F): HA 5.045 5.045 5.162 -0.117 RESID 45 (F): C 174.470 174.470 174.557 -0.087 RESID 45 (F): CA 57.020 57.020 56.886 0.134 RESID 45 (F): CB 43.760 43.760 43.380 0.380 RESID 45 (F): H 8.830 8.830 9.149 -0.319 RESID 46 (A): N 132.200 132.200 129.930 2.270 RESID 46 (A): HA 3.690 3.690 3.720 -0.030 RESID 46 (A): C 177.290 177.290 177.872 -0.582 RESID 46 (A): CA 52.540 52.540 52.550 -0.010 RESID 46 (A): CB 16.570 16.570 16.463 0.107 RESID 46 (A): H 8.810 8.810 8.680 0.130 RESID 47 (G): N 102.340 102.340 103.868 -1.528 RESID 47 (G): C 173.810 173.810 174.117 -0.307 RESID 47 (G): CA 45.350 45.350 44.872 0.478 RESID 47 (G): H 8.130 8.130 8.465 -0.335 RESID 48 (K): N 121.570 121.570 121.537 0.033 RESID 48 (K): HA 4.622 4.622 4.521 0.101 RESID 48 (K): C 174.700 174.700 175.282 -0.582 RESID 48 (K): CA 54.550 54.550 54.938 -0.388 RESID 48 (K): CB 34.530 34.530 34.006 0.524 RESID 48 (K): H 7.980 7.980 7.570 0.410 RESID 49 (Q): N 122.410 122.410 124.554 -2.144 RESID 49 (Q): HA 4.560 4.560 4.378 0.182 RESID 49 (Q): C 175.670 175.670 175.517 0.153 RESID 49 (Q): CA 55.740 55.740 55.890 -0.150 RESID 49 (Q): CB 29.000 29.000 29.438 -0.438 RESID 49 (Q): H 8.600 8.600 8.563 0.037 RESID 50 (L): N 125.520 125.520 128.924 -3.404 RESID 50 (L): HA 4.090 4.090 4.127 -0.037 RESID 50 (L): C 176.660 176.660 175.962 0.698 RESID 50 (L): CA 54.240 54.240 53.974 0.266 RESID 50 (L): CB 41.570 41.570 42.387 -0.817 RESID 50 (L): H 8.530 8.530 8.251 0.279 RESID 51 (E): N 122.940 122.940 121.502 1.438 RESID 51 (E): HA 4.488 4.488 4.595 -0.107 RESID 51 (E): C 175.870 175.870 176.909 -1.039 RESID 51 (E): CA 55.960 55.960 55.178 0.782 RESID 51 (E): CB 31.570 31.570 32.569 -0.999 RESID 51 (E): H 8.400 8.400 8.011 0.389 RESID 52 (D): N 120.030 120.030 124.513 -4.483 RESID 52 (D): HA 4.359 4.359 4.458 -0.099 RESID 52 (D): C 177.330 177.330 178.249 -0.919 RESID 52 (D): CA 56.960 56.960 58.196 -1.236 RESID 52 (D): CB 40.850 40.850 40.672 0.178 RESID 52 (D): H 8.160 8.160 8.905 -0.745 RESID 53 (G): N 106.660 106.660 104.197 2.463 RESID 53 (G): C 174.870 174.870 174.412 0.458 RESID 53 (G): CA 45.170 45.170 44.919 0.251 RESID 53 (G): H 9.390 9.390 8.452 0.938 RESID 54 (R): N 119.050 119.050 119.473 -0.423 RESID 54 (R): HA 4.695 4.695 4.528 0.167 RESID 54 (R): C 175.350 175.350 175.713 -0.363 RESID 54 (R): CA 54.390 54.390 54.592 -0.202 RESID 54 (R): CB 32.650 32.650 33.056 -0.405 RESID 54 (R): H 7.460 7.460 7.324 0.136 RESID 55 (T): N 108.400 108.400 111.551 -3.151 RESID 55 (T): HA 5.240 5.240 4.998 0.242 RESID 55 (T): C 176.560 176.560 176.190 0.370 RESID 55 (T): CA 59.690 59.690 60.061 -0.371 RESID 55 (T): CB 72.260 72.260 71.165 1.095 RESID 55 (T): H 8.730 8.730 8.533 0.197 RESID 56 (L): N 117.920 117.920 120.833 -2.913 RESID 56 (L): HA 4.060 4.060 4.058 0.002 RESID 56 (L): C 180.810 180.810 179.195 1.615 RESID 56 (L): CA 58.710 58.710 58.241 0.469 RESID 56 (L): CB 40.370 40.370 41.627 -1.257 RESID 56 (L): H 8.140 8.140 8.727 -0.587 RESID 57 (S): N 113.330 113.330 114.893 -1.563 RESID 57 (S): HA 4.370 4.370 4.161 0.209 RESID 57 (S): C 178.310 178.310 176.857 1.453 RESID 57 (S): CA 61.080 61.080 61.979 -0.899 RESID 57 (S): CB 62.530 62.530 62.654 -0.124 RESID 57 (S): H 8.470 8.470 7.997 0.473 RESID 58 (D): N 124.190 124.190 122.657 1.533 RESID 58 (D): HA 4.296 4.296 4.304 -0.008 RESID 58 (D): C 177.400 177.400 177.945 -0.545 RESID 58 (D): CA 57.180 57.180 57.011 0.169 RESID 58 (D): CB 40.100 40.100 40.608 -0.508 RESID 58 (D): H 7.930 7.930 7.605 0.325 RESID 59 (Y): N 115.510 115.510 115.514 -0.004 RESID 59 (Y): HA 4.670 4.670 4.541 0.129 RESID 59 (Y): C 174.700 174.700 174.935 -0.235 RESID 59 (Y): CA 58.250 58.250 57.690 0.560 RESID 59 (Y): CB 40.070 40.070 37.961 2.109 RESID 59 (Y): H 7.250 7.250 7.635 -0.385 RESID 60 (N): N 115.900 115.900 117.355 -1.455 RESID 60 (N): HA 4.355 4.355 4.417 -0.062 RESID 60 (N): C 174.340 174.340 174.683 -0.343 RESID 60 (N): CA 54.120 54.120 54.298 -0.178 RESID 60 (N): CB 37.410 37.410 37.291 0.118 RESID 60 (N): H 8.150 8.150 7.642 0.508 RESID 61 (I): N 118.600 118.600 118.633 -0.033 RESID 61 (I): HA 3.393 3.393 4.224 -0.831 RESID 61 (I): C 174.610 174.610 175.281 -0.671 RESID 61 (I): CA 62.420 62.420 61.336 1.084 RESID 61 (I): CB 36.740 36.740 38.696 -1.956 RESID 61 (I): H 7.250 7.250 7.562 -0.312 RESID 62 (Q): N 124.740 124.740 125.026 -0.286 RESID 62 (Q): HA 4.506 4.506 4.714 -0.208 RESID 62 (Q): C 175.970 175.970 175.629 0.341 RESID 62 (Q): CA 53.660 53.660 53.943 -0.283 RESID 62 (Q): CB 31.650 31.650 31.483 0.167 RESID 62 (Q): H 7.610 7.610 8.192 -0.582 RESID 63 (K): N 120.300 120.300 120.891 -0.591 RESID 63 (K): HA 4.001 4.001 4.149 -0.148 RESID 63 (K): C 175.810 175.810 176.957 -1.147 RESID 63 (K): CA 57.790 57.790 57.494 0.296 RESID 63 (K): CB 32.650 32.650 32.056 0.594 RESID 63 (K): H 8.490 8.490 8.626 -0.136 RESID 64 (E): N 113.950 113.950 119.455 -5.505 RESID 64 (E): HA 3.465 3.465 3.794 -0.329 RESID 64 (E): C 175.250 175.250 175.742 -0.492 RESID 64 (E): CA 57.890 57.890 57.745 0.145 RESID 64 (E): CB 25.900 25.900 28.781 -2.881 RESID 64 (E): H 9.280 9.280 8.864 0.416 RESID 65 (S): N 114.730 114.730 114.936 -0.206 RESID 65 (S): HA 4.640 4.640 4.496 0.144 RESID 65 (S): C 172.160 172.160 174.016 -1.856 RESID 65 (S): CA 60.890 60.890 60.411 0.478 RESID 65 (S): CB 64.910 64.910 63.894 1.016 RESID 65 (S): H 7.670 7.670 7.483 0.187 RESID 66 (T): N 117.110 117.110 121.078 -3.968 RESID 66 (T): HA 5.270 5.270 4.981 0.289 RESID 66 (T): C 173.950 173.950 174.061 -0.111 RESID 66 (T): CA 62.340 62.340 61.673 0.667 RESID 66 (T): CB 70.080 70.080 69.927 0.153 RESID 66 (T): H 8.730 8.730 8.436 0.294 RESID 67 (L): N 127.110 127.110 126.878 0.232 RESID 67 (L): HA 5.060 5.060 4.756 0.304 RESID 67 (L): C 175.770 175.770 175.767 0.003 RESID 67 (L): CA 53.900 53.900 53.772 0.128 RESID 67 (L): CB 44.260 44.260 44.016 0.244 RESID 67 (L): H 9.410 9.410 9.027 0.383 RESID 68 (H): N 118.380 118.380 119.046 -0.666 RESID 68 (H): HA 5.240 5.240 5.368 -0.128 RESID 68 (H): C 173.150 173.150 174.283 -1.133 RESID 68 (H): CA 55.000 55.000 55.057 -0.057 RESID 68 (H): CB 30.530 30.530 31.110 -0.580 RESID 68 (H): H 9.230 9.230 9.272 -0.042 RESID 69 (L): N 124.460 124.460 127.421 -2.961 RESID 69 (L): HA 5.190 5.190 4.754 0.436 RESID 69 (L): C 175.270 175.270 174.632 0.638 RESID 69 (L): CA 53.890 53.890 54.176 -0.286 RESID 69 (L): CB 44.380 44.380 43.506 0.874 RESID 69 (L): H 8.340 8.340 8.932 -0.592 RESID 70 (V): N 126.940 126.940 127.815 -0.875 RESID 70 (V): HA 4.350 4.350 4.381 -0.031 RESID 70 (V): C 174.000 174.000 174.500 -0.500 RESID 70 (V): CA 60.800 60.800 60.958 -0.158 RESID 70 (V): CB 34.910 34.910 35.291 -0.381 RESID 70 (V): H 9.200 9.200 9.045 0.155 RESID 71 (L): N 123.130 123.130 125.467 -2.337 RESID 71 (L): HA 5.060 5.060 5.216 -0.156 RESID 71 (L): C 177.830 177.830 177.109 0.721 RESID 71 (L): CA 53.940 53.940 54.091 -0.151 RESID 71 (L): CB 42.850 42.850 43.381 -0.531 RESID 71 (L): H 8.120 8.120 8.388 -0.268 RESID 72 (R): N 123.490 123.490 122.758 0.732 RESID 72 (R): HA 4.301 4.301 4.601 -0.300 RESID 72 (R): C 175.350 175.350 175.422 -0.072 RESID 72 (R): CA 55.610 55.610 54.099 1.511 RESID 72 (R): CB 31.350 31.350 31.599 -0.249 RESID 72 (R): H 8.580 8.580 8.458 0.122 N HA C CA CB H RESID 3 (I): 0.138 -0.305 -0.819 -0.078 -0.070 0.339 RESID 4 (F): -1.567 0.204 0.069 -0.471 -0.780 -0.071 RESID 5 (V): -0.709 -0.058 0.644 -0.678 -0.538 -0.028 RESID 6 (K): -1.048 -0.113 1.137 0.406 -1.084 -0.405 RESID 7 (T): -3.221 -0.069 0.594 -0.308 -0.012 -0.164 RESID 8 (L): -3.067 0.102 1.232 0.581 -0.008 0.233 RESID 9 (T): -3.109 0.084 0.032 -0.385 -0.518 -0.105 RESID 10 (G): -1.853 ----- 0.180 0.622 ----- -0.125 RESID 11 (K): -0.250 -0.002 0.368 -0.011 -0.501 -0.314 RESID 12 (T): 0.072 0.042 0.497 0.922 -0.340 0.306 RESID 13 (I): -1.503 0.046 0.396 1.391 0.859 0.143 RESID 14 (T): -2.109 -0.041 0.180 0.113 -0.578 0.285 RESID 15 (L): -1.793 0.032 -0.575 -0.462 0.922 -0.096 RESID 16 (E): 0.252 -0.228 -0.062 -0.076 -1.210 -0.336 RESID 17 (V): -0.190 -0.356 -0.774 -0.259 0.530 -0.013 RESID 18 (E): -1.717 0.280 1.137 -0.014 -0.733 -0.220 RESID 19 (P): ----- -0.106 -2.173 -0.137 0.023 ----- RESID 20 (S): -5.457 0.067 -0.126 -1.999 0.788 -0.949 RESID 21 (D): -1.177 0.055 0.190 -0.020 -0.702 0.155 RESID 22 (T): -4.229 0.098 1.041 -1.427 -0.254 -0.262 RESID 23 (I): -0.945 -0.307 1.221 -0.038 -2.259 -0.175 RESID 24 (E): -0.339 0.034 -0.023 0.163 -1.185 1.460 RESID 25 (N): 3.110 -0.058 0.499 0.357 -0.369 0.254 RESID 26 (V): 0.110 -0.163 0.381 0.581 -0.845 -0.396 RESID 27 (K): -1.148 0.355 1.256 -0.349 1.499 0.103 RESID 28 (A): 0.773 0.169 1.231 0.161 -0.611 0.026 RESID 29 (K): 0.525 0.218 1.272 0.156 0.907 -0.069 RESID 30 (I): 0.725 -0.085 0.896 0.767 -0.854 -0.316 RESID 31 (Q): 3.466 -0.109 0.250 0.801 -0.730 0.685 RESID 32 (D): -0.165 -0.095 -0.660 0.667 -0.337 -0.099 RESID 33 (K): -4.207 0.114 -0.693 -0.198 0.943 -0.238 RESID 34 (E): -0.765 0.079 1.254 -0.548 1.965 0.516 RESID 35 (G): 0.188 ----- -0.618 0.036 ----- 0.474 RESID 36 (I): -2.005 0.166 -0.610 -0.595 1.974 -1.532 RESID 37 (P): ----- -0.427 0.976 0.902 0.501 ----- RESID 38 (P): ----- -0.093 -0.091 0.705 1.069 ----- RESID 39 (D): -3.199 0.073 -0.080 -1.072 -0.758 -0.273 RESID 40 (Q): 0.282 0.206 -1.255 -1.004 0.387 0.011 RESID 41 (Q): -1.867 -0.246 1.109 0.565 2.528 -0.014 RESID 42 (R): -4.548 -0.077 -0.182 0.276 -0.160 -0.615 RESID 43 (L): -3.700 ----- -0.926 -1.120 2.313 0.049 RESID 44 (I): 0.021 0.114 1.856 -1.490 -0.360 -0.039 RESID 45 (F): 0.128 -0.117 -0.087 0.134 0.380 -0.319 RESID 46 (A): 2.270 -0.030 -0.582 -0.010 0.107 0.130 RESID 47 (G): -1.528 ----- -0.307 0.478 ----- -0.335 RESID 48 (K): 0.033 0.101 -0.582 -0.388 0.524 0.410 RESID 49 (Q): -2.144 0.182 0.153 -0.150 -0.438 0.037 RESID 50 (L): -3.404 -0.037 0.698 0.266 -0.817 0.279 RESID 51 (E): 1.438 -0.107 -1.039 0.782 -0.999 0.389 RESID 52 (D): -4.483 -0.099 -0.919 -1.236 0.178 -0.745 RESID 53 (G): 2.463 ----- 0.458 0.251 ----- 0.938 RESID 54 (R): -0.423 0.167 -0.363 -0.202 -0.405 0.136 RESID 55 (T): -3.151 0.242 0.370 -0.371 1.095 0.197 RESID 56 (L): -2.913 0.002 1.615 0.469 -1.257 -0.587 RESID 57 (S): -1.563 0.209 1.453 -0.899 -0.124 0.473 RESID 58 (D): 1.533 -0.008 -0.545 0.169 -0.508 0.325 RESID 59 (Y): -0.004 0.129 -0.235 0.560 2.109 -0.385 RESID 60 (N): -1.455 -0.062 -0.343 -0.178 0.118 0.508 RESID 61 (I): -0.033 -0.831 -0.671 1.084 -1.956 -0.312 RESID 62 (Q): -0.286 -0.208 0.341 -0.283 0.167 -0.582 RESID 63 (K): -0.591 -0.148 -1.147 0.296 0.594 -0.136 RESID 64 (E): -5.505 -0.329 -0.492 0.145 -2.881 0.416 RESID 65 (S): -0.206 0.144 -1.856 0.478 1.016 0.187 RESID 66 (T): -3.968 0.289 -0.111 0.667 0.153 0.294 RESID 67 (L): 0.232 0.304 0.003 0.128 0.244 0.383 RESID 68 (H): -0.666 -0.128 -1.133 -0.057 -0.580 -0.042 RESID 69 (L): -2.961 0.436 0.638 -0.286 0.874 -0.592 RESID 70 (V): -0.875 -0.031 -0.500 -0.158 -0.381 0.155 RESID 71 (L): -2.337 -0.156 0.721 -0.151 -0.531 -0.268 RESID 72 (R): 0.732 -0.300 -0.072 1.511 -0.249 0.122 DATA CS_STAT_INFO N RMS: 2.238 ppm Count: 68 Average Difference: 1.151 +/- 1.934 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 74 Average Difference: -0.025 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.828 ppm Count: 71 Average Difference: -0.083 +/- 0.830 ppm DATA CS_STAT_INFO CA RMS: 0.666 ppm Count: 71 Average Difference: -0.023 +/- 0.670 ppm DATA CS_STAT_INFO CB RMS: 1.013 ppm Count: 67 Average Difference: 0.021 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 68 Average Difference: 0.005 +/- 0.438 ppm ############################################################################ For conformer 194: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.164 3.056 RESID 2 (Q): HA 5.249 5.249 5.203 0.046 RESID 2 (Q): C 175.920 175.920 174.942 0.978 RESID 2 (Q): CA 55.080 55.080 54.689 0.391 RESID 2 (Q): CB 30.760 30.760 30.710 0.050 RESID 2 (Q): H 8.900 8.900 8.274 0.626 RESID 3 (I): N 115.340 115.340 116.531 -1.191 RESID 3 (I): HA 4.213 4.213 4.394 -0.181 RESID 3 (I): C 172.450 172.450 173.303 -0.853 RESID 3 (I): CA 59.570 59.570 59.239 0.331 RESID 3 (I): CB 42.210 42.210 42.100 0.110 RESID 3 (I): H 8.320 8.320 8.766 -0.446 RESID 4 (F): N 118.110 118.110 120.256 -2.146 RESID 4 (F): HA 5.630 5.630 5.480 0.150 RESID 4 (F): C 175.320 175.320 175.084 0.236 RESID 4 (F): CA 55.210 55.210 54.944 0.266 RESID 4 (F): CB 41.480 41.480 41.165 0.315 RESID 4 (F): H 8.610 8.610 8.630 -0.020 RESID 5 (V): N 121.000 121.000 122.852 -1.852 RESID 5 (V): HA 4.725 4.725 4.921 -0.196 RESID 5 (V): C 174.870 174.870 174.658 0.212 RESID 5 (V): CA 60.620 60.620 61.195 -0.575 RESID 5 (V): CB 34.230 34.230 33.744 0.486 RESID 5 (V): H 9.300 9.300 9.247 0.053 RESID 6 (K): N 127.520 127.520 128.891 -1.371 RESID 6 (K): HA 5.367 5.367 5.501 -0.134 RESID 6 (K): C 177.140 177.140 176.419 0.721 RESID 6 (K): CA 54.520 54.520 53.943 0.577 RESID 6 (K): CB 35.050 35.050 36.232 -1.182 RESID 6 (K): H 8.820 8.820 9.420 -0.600 RESID 7 (T): N 115.400 115.400 118.536 -3.136 RESID 7 (T): HA 4.970 4.970 4.630 0.340 RESID 7 (T): C 176.910 176.910 176.181 0.729 RESID 7 (T): CA 60.470 60.470 61.170 -0.700 RESID 7 (T): CB 70.630 70.630 70.043 0.587 RESID 7 (T): H 8.730 8.730 8.764 -0.034 RESID 8 (L): N 121.330 121.330 122.118 -0.788 RESID 8 (L): HA 4.310 4.310 4.298 0.012 RESID 8 (L): C 178.800 178.800 177.323 1.477 RESID 8 (L): CA 57.580 57.580 57.075 0.505 RESID 8 (L): CB 41.970 41.970 41.841 0.129 RESID 8 (L): H 9.100 9.100 8.267 0.833 RESID 9 (T): N 105.590 105.590 106.646 -1.056 RESID 9 (T): HA 4.428 4.428 4.351 0.077 RESID 9 (T): C 175.520 175.520 175.598 -0.078 RESID 9 (T): CA 61.400 61.400 61.773 -0.373 RESID 9 (T): CB 69.140 69.140 68.635 0.505 RESID 9 (T): H 7.630 7.630 7.567 0.063 RESID 10 (G): N 108.890 108.890 111.624 -2.734 RESID 10 (G): C 174.070 174.070 173.487 0.583 RESID 10 (G): CA 45.460 45.460 45.172 0.287 RESID 10 (G): H 7.810 7.810 8.453 -0.643 RESID 11 (K): N 121.600 121.600 121.827 -0.227 RESID 11 (K): HA 4.361 4.361 4.435 -0.074 RESID 11 (K): C 175.940 175.940 175.334 0.606 RESID 11 (K): CA 56.280 56.280 56.213 0.067 RESID 11 (K): CB 33.200 33.200 33.798 -0.598 RESID 11 (K): H 7.280 7.280 8.299 -1.019 RESID 12 (T): N 120.440 120.440 119.703 0.737 RESID 12 (T): HA 5.046 5.046 5.396 -0.350 RESID 12 (T): C 174.320 174.320 174.116 0.204 RESID 12 (T): CA 62.390 62.390 60.811 1.579 RESID 12 (T): CB 69.910 69.910 70.721 -0.811 RESID 12 (T): H 8.650 8.650 8.183 0.467 RESID 13 (I): N 127.110 127.110 121.633 5.477 RESID 13 (I): HA 4.544 4.544 4.733 -0.189 RESID 13 (I): C 175.220 175.220 174.484 0.736 RESID 13 (I): CA 59.980 59.980 59.459 0.521 RESID 13 (I): CB 40.950 40.950 41.704 -0.754 RESID 13 (I): H 9.450 9.450 9.224 0.226 RESID 14 (T): N 121.520 121.520 121.862 -0.342 RESID 14 (T): HA 4.964 4.964 5.214 -0.250 RESID 14 (T): C 173.790 173.790 173.913 -0.123 RESID 14 (T): CA 61.940 61.940 62.314 -0.374 RESID 14 (T): CB 69.650 69.650 69.865 -0.215 RESID 14 (T): H 8.710 8.710 8.518 0.192 RESID 15 (L): N 124.800 124.800 123.940 0.860 RESID 15 (L): HA 4.780 4.780 4.758 0.022 RESID 15 (L): C 174.670 174.670 174.707 -0.037 RESID 15 (L): CA 52.830 52.830 53.400 -0.570 RESID 15 (L): CB 47.070 47.070 46.138 0.932 RESID 15 (L): H 8.710 8.710 8.826 -0.116 RESID 16 (E): N 122.160 122.160 121.036 1.124 RESID 16 (E): HA 4.917 4.917 5.399 -0.482 RESID 16 (E): C 175.860 175.860 175.672 0.188 RESID 16 (E): CA 54.820 54.820 54.581 0.239 RESID 16 (E): CB 29.450 29.450 31.617 -2.167 RESID 16 (E): H 8.140 8.140 8.579 -0.439 RESID 17 (V): N 117.210 117.210 116.425 0.785 RESID 17 (V): HA 4.714 4.714 4.823 -0.109 RESID 17 (V): C 174.160 174.160 174.260 -0.100 RESID 17 (V): CA 58.430 58.430 59.231 -0.801 RESID 17 (V): CB 36.400 36.400 35.675 0.725 RESID 17 (V): H 8.900 8.900 8.587 0.313 RESID 18 (E): N 118.990 118.990 121.617 -2.627 RESID 18 (E): HA 5.079 5.079 4.745 0.334 RESID 18 (E): C 176.160 176.160 175.685 0.475 RESID 18 (E): CA 52.720 52.720 53.454 -0.734 RESID 18 (E): CB 30.310 30.310 30.059 0.251 RESID 18 (E): H 8.640 8.640 8.786 -0.146 RESID 19 (P): HA 4.141 4.141 4.272 -0.131 RESID 19 (P): C 175.310 175.310 177.323 -2.013 RESID 19 (P): CA 65.470 65.470 65.474 -0.004 RESID 19 (P): CB 31.950 31.950 32.170 -0.220 RESID 20 (S): N 103.400 103.400 109.010 -5.610 RESID 20 (S): HA 4.370 4.370 4.322 0.048 RESID 20 (S): C 174.660 174.660 174.165 0.495 RESID 20 (S): CA 57.400 57.400 58.365 -0.965 RESID 20 (S): CB 63.370 63.370 62.533 0.837 RESID 20 (S): H 7.040 7.040 8.006 -0.966 RESID 21 (D): N 123.480 123.480 123.256 0.224 RESID 21 (D): HA 4.695 4.695 4.701 -0.006 RESID 21 (D): C 176.360 176.360 175.914 0.446 RESID 21 (D): CA 55.700 55.700 54.316 1.384 RESID 21 (D): CB 40.800 40.800 42.411 -1.611 RESID 21 (D): H 8.030 8.030 7.632 0.398 RESID 22 (T): N 108.800 108.800 113.968 -5.168 RESID 22 (T): HA 4.920 4.920 4.428 0.492 RESID 22 (T): C 176.750 176.750 176.006 0.744 RESID 22 (T): CA 59.690 59.690 61.803 -2.113 RESID 22 (T): CB 71.200 71.200 70.769 0.431 RESID 22 (T): H 7.900 7.900 8.126 -0.226 RESID 23 (I): N 121.190 121.190 124.166 -2.976 RESID 23 (I): HA 3.657 3.657 3.741 -0.084 RESID 23 (I): C 179.040 179.040 177.733 1.307 RESID 23 (I): CA 62.260 62.260 63.418 -1.158 RESID 23 (I): CB 34.350 34.350 36.320 -1.970 RESID 23 (I): H 8.560 8.560 8.618 -0.058 RESID 24 (E): N 120.830 120.830 121.170 -0.340 RESID 24 (E): HA 3.917 3.917 3.795 0.122 RESID 24 (E): C 178.640 178.640 178.437 0.203 RESID 24 (E): CA 60.220 60.220 60.324 -0.104 RESID 24 (E): CB 28.280 28.280 29.441 -1.161 RESID 24 (E): H 9.760 9.760 8.388 1.372 RESID 25 (N): N 120.570 120.570 117.392 3.178 RESID 25 (N): HA 4.525 4.525 4.530 -0.005 RESID 25 (N): C 178.380 178.380 177.896 0.484 RESID 25 (N): CA 56.060 56.060 55.673 0.387 RESID 25 (N): CB 38.450 38.450 38.261 0.189 RESID 25 (N): H 7.920 7.920 7.702 0.218 RESID 26 (V): N 121.710 121.710 121.061 0.649 RESID 26 (V): HA 3.397 3.397 3.487 -0.090 RESID 26 (V): C 177.950 177.950 177.846 0.104 RESID 26 (V): CA 67.660 67.660 67.203 0.457 RESID 26 (V): CB 30.840 30.840 31.541 -0.701 RESID 26 (V): H 8.070 8.070 8.548 -0.478 RESID 27 (K): N 118.860 118.860 120.129 -1.269 RESID 27 (K): HA 4.580 4.580 4.040 0.540 RESID 27 (K): C 180.550 180.550 179.182 1.368 RESID 27 (K): CA 59.250 59.250 59.810 -0.560 RESID 27 (K): CB 33.730 33.730 32.177 1.553 RESID 27 (K): H 8.560 8.560 8.243 0.317 RESID 28 (A): N 123.440 123.440 120.589 2.851 RESID 28 (A): HA 4.160 4.160 4.094 0.066 RESID 28 (A): C 180.300 180.300 179.344 0.956 RESID 28 (A): CA 55.370 55.370 54.838 0.532 RESID 28 (A): CB 17.710 17.710 18.456 -0.746 RESID 28 (A): H 8.060 8.060 8.039 0.021 RESID 29 (K): N 119.940 119.940 119.269 0.671 RESID 29 (K): HA 4.207 4.207 3.998 0.209 RESID 29 (K): C 180.320 180.320 179.345 0.975 RESID 29 (K): CA 59.650 59.650 59.263 0.387 RESID 29 (K): CB 33.290 33.290 32.347 0.943 RESID 29 (K): H 7.850 7.850 7.809 0.041 RESID 30 (I): N 121.080 121.080 120.811 0.269 RESID 30 (I): HA 3.507 3.507 3.561 -0.054 RESID 30 (I): C 178.310 178.310 177.382 0.928 RESID 30 (I): CA 66.150 66.150 65.113 1.037 RESID 30 (I): CB 36.800 36.800 37.686 -0.886 RESID 30 (I): H 8.280 8.280 8.289 -0.009 RESID 31 (Q): N 123.490 123.490 120.031 3.459 RESID 31 (Q): HA 3.829 3.829 4.025 -0.196 RESID 31 (Q): C 178.890 178.890 178.464 0.426 RESID 31 (Q): CA 60.000 60.000 59.097 0.903 RESID 31 (Q): CB 27.720 27.720 28.501 -0.781 RESID 31 (Q): H 8.580 8.580 8.011 0.569 RESID 32 (D): N 119.360 119.360 117.846 1.514 RESID 32 (D): HA 4.354 4.354 4.455 -0.101 RESID 32 (D): C 177.250 177.250 177.618 -0.368 RESID 32 (D): CA 57.190 57.190 56.350 0.840 RESID 32 (D): CB 40.580 40.580 40.706 -0.126 RESID 32 (D): H 8.010 8.010 7.831 0.179 RESID 33 (K): N 115.130 115.130 119.159 -4.029 RESID 33 (K): HA 4.337 4.337 4.214 0.123 RESID 33 (K): C 177.870 177.870 178.355 -0.485 RESID 33 (K): CA 58.050 58.050 58.338 -0.288 RESID 33 (K): CB 34.170 34.170 32.906 1.264 RESID 33 (K): H 7.430 7.430 7.412 0.018 RESID 34 (E): N 113.870 113.870 114.984 -1.114 RESID 34 (E): HA 4.625 4.625 4.435 0.190 RESID 34 (E): C 177.840 177.840 177.666 0.174 RESID 34 (E): CA 55.170 55.170 55.987 -0.817 RESID 34 (E): CB 32.660 32.660 31.207 1.453 RESID 34 (E): H 8.740 8.740 7.993 0.747 RESID 35 (G): N 108.650 108.650 109.768 -1.118 RESID 35 (G): C 173.960 173.960 174.188 -0.228 RESID 35 (G): CA 46.080 46.080 46.136 -0.056 RESID 35 (G): H 8.530 8.530 8.283 0.247 RESID 36 (I): N 119.880 119.880 121.204 -1.324 RESID 36 (I): HA 4.445 4.445 4.321 0.124 RESID 36 (I): C 173.590 173.590 174.360 -0.770 RESID 36 (I): CA 57.750 57.750 57.648 0.102 RESID 36 (I): CB 40.580 40.580 38.337 2.243 RESID 36 (I): H 6.150 6.150 7.392 -1.242 RESID 37 (P): HA 4.634 4.634 4.629 0.005 RESID 37 (P): C 176.940 176.940 176.106 0.834 RESID 37 (P): CA 61.660 61.660 61.487 0.173 RESID 37 (P): CB 31.850 31.850 31.061 0.789 RESID 38 (P): HA 4.117 4.117 4.138 -0.021 RESID 38 (P): C 178.320 178.320 178.559 -0.239 RESID 38 (P): CA 66.260 66.260 65.582 0.678 RESID 38 (P): CB 32.890 32.890 31.754 1.136 RESID 39 (D): N 113.380 113.380 116.464 -3.084 RESID 39 (D): HA 4.430 4.430 4.383 0.047 RESID 39 (D): C 177.090 177.090 177.056 0.034 RESID 39 (D): CA 55.640 55.640 56.471 -0.831 RESID 39 (D): CB 39.540 39.540 40.631 -1.091 RESID 39 (D): H 8.550 8.550 8.581 -0.031 RESID 40 (Q): N 116.780 116.780 116.325 0.455 RESID 40 (Q): HA 4.464 4.464 4.373 0.091 RESID 40 (Q): C 175.380 175.380 175.529 -0.149 RESID 40 (Q): CA 55.640 55.640 54.944 0.696 RESID 40 (Q): CB 30.140 30.140 29.609 0.531 RESID 40 (Q): H 7.820 7.820 7.905 -0.085 RESID 41 (Q): N 117.720 117.720 119.987 -2.267 RESID 41 (Q): HA 4.244 4.244 4.741 -0.497 RESID 41 (Q): C 176.300 176.300 174.614 1.686 RESID 41 (Q): CA 56.470 56.470 55.166 1.304 RESID 41 (Q): CB 31.650 31.650 29.899 1.751 RESID 41 (Q): H 7.480 7.480 7.262 0.218 RESID 42 (R): N 122.680 122.680 125.512 -2.832 RESID 42 (R): HA 4.500 4.500 4.566 -0.066 RESID 42 (R): C 174.050 174.050 173.988 0.062 RESID 42 (R): CA 55.050 55.050 55.173 -0.123 RESID 42 (R): CB 31.750 31.750 32.214 -0.464 RESID 42 (R): H 8.530 8.530 8.506 0.024 RESID 43 (L): N 124.040 124.040 127.658 -3.618 RESID 43 (L): C 175.290 175.290 176.109 -0.819 RESID 43 (L): CA 52.980 52.980 54.486 -1.506 RESID 43 (L): CB 45.790 45.790 43.480 2.310 RESID 43 (L): H 8.820 8.820 8.775 0.045 RESID 44 (I): N 121.920 121.920 122.365 -0.445 RESID 44 (I): HA 4.992 4.992 5.065 -0.073 RESID 44 (I): C 176.060 176.060 174.265 1.795 RESID 44 (I): CA 58.980 58.980 60.449 -1.469 RESID 44 (I): CB 41.420 41.420 42.126 -0.706 RESID 44 (I): H 9.030 9.030 9.090 -0.060 RESID 45 (F): N 125.390 125.390 125.332 0.058 RESID 45 (F): HA 5.045 5.045 4.960 0.085 RESID 45 (F): C 174.470 174.470 174.627 -0.157 RESID 45 (F): CA 57.020 57.020 57.186 -0.166 RESID 45 (F): CB 43.760 43.760 42.959 0.801 RESID 45 (F): H 8.830 8.830 9.099 -0.269 RESID 46 (A): N 132.200 132.200 129.609 2.591 RESID 46 (A): HA 3.690 3.690 3.630 0.060 RESID 46 (A): C 177.290 177.290 177.852 -0.562 RESID 46 (A): CA 52.540 52.540 52.668 -0.128 RESID 46 (A): CB 16.570 16.570 16.606 -0.036 RESID 46 (A): H 8.810 8.810 8.731 0.079 RESID 47 (G): N 102.340 102.340 104.097 -1.757 RESID 47 (G): C 173.810 173.810 173.800 0.010 RESID 47 (G): CA 45.350 45.350 44.756 0.594 RESID 47 (G): H 8.130 8.130 8.508 -0.379 RESID 48 (K): N 121.570 121.570 121.012 0.558 RESID 48 (K): HA 4.622 4.622 4.599 0.023 RESID 48 (K): C 174.700 174.700 175.074 -0.374 RESID 48 (K): CA 54.550 54.550 55.034 -0.484 RESID 48 (K): CB 34.530 34.530 34.926 -0.396 RESID 48 (K): H 7.980 7.980 7.748 0.232 RESID 49 (Q): N 122.410 122.410 126.360 -3.950 RESID 49 (Q): HA 4.560 4.560 4.482 0.078 RESID 49 (Q): C 175.670 175.670 175.165 0.505 RESID 49 (Q): CA 55.740 55.740 56.048 -0.308 RESID 49 (Q): CB 29.000 29.000 29.245 -0.245 RESID 49 (Q): H 8.600 8.600 8.607 -0.007 RESID 50 (L): N 125.520 125.520 128.783 -3.263 RESID 50 (L): HA 4.090 4.090 4.121 -0.031 RESID 50 (L): C 176.660 176.660 175.460 1.200 RESID 50 (L): CA 54.240 54.240 53.795 0.445 RESID 50 (L): CB 41.570 41.570 42.131 -0.561 RESID 50 (L): H 8.530 8.530 8.445 0.085 RESID 51 (E): N 122.940 122.940 123.406 -0.466 RESID 51 (E): HA 4.488 4.488 4.517 -0.029 RESID 51 (E): C 175.870 175.870 177.283 -1.413 RESID 51 (E): CA 55.960 55.960 54.352 1.608 RESID 51 (E): CB 31.570 31.570 32.771 -1.201 RESID 51 (E): H 8.400 8.400 8.423 -0.023 RESID 52 (D): N 120.030 120.030 123.612 -3.582 RESID 52 (D): HA 4.359 4.359 4.431 -0.072 RESID 52 (D): C 177.330 177.330 177.546 -0.216 RESID 52 (D): CA 56.960 56.960 56.999 -0.039 RESID 52 (D): CB 40.850 40.850 40.657 0.193 RESID 52 (D): H 8.160 8.160 8.873 -0.713 RESID 53 (G): N 106.660 106.660 105.132 1.528 RESID 53 (G): C 174.870 174.870 174.088 0.782 RESID 53 (G): CA 45.170 45.170 44.867 0.303 RESID 53 (G): H 9.390 9.390 8.538 0.852 RESID 54 (R): N 119.050 119.050 119.383 -0.333 RESID 54 (R): HA 4.695 4.695 4.687 0.008 RESID 54 (R): C 175.350 175.350 175.307 0.043 RESID 54 (R): CA 54.390 54.390 54.586 -0.196 RESID 54 (R): CB 32.650 32.650 33.688 -1.038 RESID 54 (R): H 7.460 7.460 7.362 0.098 RESID 55 (T): N 108.400 108.400 113.683 -5.283 RESID 55 (T): HA 5.240 5.240 4.603 0.637 RESID 55 (T): C 176.560 176.560 175.878 0.682 RESID 55 (T): CA 59.690 59.690 62.266 -2.576 RESID 55 (T): CB 72.260 72.260 70.249 2.011 RESID 55 (T): H 8.730 8.730 8.632 0.098 RESID 56 (L): N 117.920 117.920 121.796 -3.876 RESID 56 (L): HA 4.060 4.060 4.159 -0.099 RESID 56 (L): C 180.810 180.810 179.126 1.684 RESID 56 (L): CA 58.710 58.710 58.295 0.414 RESID 56 (L): CB 40.370 40.370 41.229 -0.859 RESID 56 (L): H 8.140 8.140 8.464 -0.324 RESID 57 (S): N 113.330 113.330 115.325 -1.995 RESID 57 (S): HA 4.370 4.370 4.119 0.251 RESID 57 (S): C 178.310 178.310 176.889 1.421 RESID 57 (S): CA 61.080 61.080 61.549 -0.469 RESID 57 (S): CB 62.530 62.530 62.657 -0.127 RESID 57 (S): H 8.470 8.470 8.415 0.055 RESID 58 (D): N 124.190 124.190 122.164 2.026 RESID 58 (D): HA 4.296 4.296 4.243 0.053 RESID 58 (D): C 177.400 177.400 177.504 -0.104 RESID 58 (D): CA 57.180 57.180 56.688 0.492 RESID 58 (D): CB 40.100 40.100 40.377 -0.277 RESID 58 (D): H 7.930 7.930 7.819 0.111 RESID 59 (Y): N 115.510 115.510 115.056 0.454 RESID 59 (Y): HA 4.670 4.670 4.559 0.111 RESID 59 (Y): C 174.700 174.700 174.961 -0.261 RESID 59 (Y): CA 58.250 58.250 57.041 1.209 RESID 59 (Y): CB 40.070 40.070 38.493 1.577 RESID 59 (Y): H 7.250 7.250 7.381 -0.131 RESID 60 (N): N 115.900 115.900 116.754 -0.854 RESID 60 (N): HA 4.355 4.355 4.361 -0.006 RESID 60 (N): C 174.340 174.340 174.749 -0.409 RESID 60 (N): CA 54.120 54.120 54.120 -0.000 RESID 60 (N): CB 37.410 37.410 37.103 0.306 RESID 60 (N): H 8.150 8.150 7.662 0.488 RESID 61 (I): N 118.600 118.600 118.323 0.277 RESID 61 (I): HA 3.393 3.393 3.993 -0.600 RESID 61 (I): C 174.610 174.610 175.777 -1.167 RESID 61 (I): CA 62.420 62.420 61.723 0.697 RESID 61 (I): CB 36.740 36.740 38.339 -1.599 RESID 61 (I): H 7.250 7.250 7.744 -0.494 RESID 62 (Q): N 124.740 124.740 125.956 -1.216 RESID 62 (Q): HA 4.506 4.506 4.673 -0.167 RESID 62 (Q): C 175.970 175.970 175.451 0.519 RESID 62 (Q): CA 53.660 53.660 54.169 -0.509 RESID 62 (Q): CB 31.650 31.650 31.486 0.164 RESID 62 (Q): H 7.610 7.610 8.112 -0.502 RESID 63 (K): N 120.300 120.300 122.580 -2.280 RESID 63 (K): HA 4.001 4.001 3.912 0.089 RESID 63 (K): C 175.810 175.810 177.093 -1.283 RESID 63 (K): CA 57.790 57.790 58.104 -0.314 RESID 63 (K): CB 32.650 32.650 32.485 0.165 RESID 63 (K): H 8.490 8.490 8.646 -0.156 RESID 64 (E): N 113.950 113.950 119.829 -5.879 RESID 64 (E): HA 3.465 3.465 3.351 0.114 RESID 64 (E): C 175.250 175.250 175.525 -0.275 RESID 64 (E): CA 57.890 57.890 57.735 0.155 RESID 64 (E): CB 25.900 25.900 28.940 -3.040 RESID 64 (E): H 9.280 9.280 8.612 0.668 RESID 65 (S): N 114.730 114.730 115.182 -0.452 RESID 65 (S): HA 4.640 4.640 4.557 0.083 RESID 65 (S): C 172.160 172.160 173.626 -1.466 RESID 65 (S): CA 60.890 60.890 60.357 0.533 RESID 65 (S): CB 64.910 64.910 63.981 0.929 RESID 65 (S): H 7.670 7.670 7.504 0.166 RESID 66 (T): N 117.110 117.110 120.769 -3.659 RESID 66 (T): HA 5.270 5.270 5.164 0.106 RESID 66 (T): C 173.950 173.950 174.102 -0.152 RESID 66 (T): CA 62.340 62.340 62.142 0.198 RESID 66 (T): CB 70.080 70.080 69.844 0.236 RESID 66 (T): H 8.730 8.730 8.433 0.297 RESID 67 (L): N 127.110 127.110 125.550 1.560 RESID 67 (L): HA 5.060 5.060 4.940 0.120 RESID 67 (L): C 175.770 175.770 175.332 0.438 RESID 67 (L): CA 53.900 53.900 53.836 0.064 RESID 67 (L): CB 44.260 44.260 44.390 -0.130 RESID 67 (L): H 9.410 9.410 9.190 0.220 RESID 68 (H): N 118.380 118.380 120.987 -2.607 RESID 68 (H): HA 5.240 5.240 5.549 -0.309 RESID 68 (H): C 173.150 173.150 173.613 -0.463 RESID 68 (H): CA 55.000 55.000 53.794 1.206 RESID 68 (H): CB 30.530 30.530 33.236 -2.706 RESID 68 (H): H 9.230 9.230 8.989 0.241 RESID 69 (L): N 124.460 124.460 129.921 -5.461 RESID 69 (L): HA 5.190 5.190 4.970 0.220 RESID 69 (L): C 175.270 175.270 173.984 1.286 RESID 69 (L): CA 53.890 53.890 53.460 0.430 RESID 69 (L): CB 44.380 44.380 44.439 -0.059 RESID 69 (L): H 8.340 8.340 8.524 -0.184 RESID 70 (V): N 126.940 126.940 126.607 0.333 RESID 70 (V): HA 4.350 4.350 4.387 -0.037 RESID 70 (V): C 174.000 174.000 174.263 -0.263 RESID 70 (V): CA 60.800 60.800 60.200 0.600 RESID 70 (V): CB 34.910 34.910 35.389 -0.479 RESID 70 (V): H 9.200 9.200 9.080 0.120 RESID 71 (L): N 123.130 123.130 124.322 -1.192 RESID 71 (L): HA 5.060 5.060 4.957 0.103 RESID 71 (L): C 177.830 177.830 176.808 1.022 RESID 71 (L): CA 53.940 53.940 52.864 1.076 RESID 71 (L): CB 42.850 42.850 44.458 -1.607 RESID 71 (L): H 8.120 8.120 8.480 -0.360 RESID 72 (R): N 123.490 123.490 124.563 -1.073 RESID 72 (R): HA 4.301 4.301 4.247 0.054 RESID 72 (R): C 175.350 175.350 175.782 -0.432 RESID 72 (R): CA 55.610 55.610 56.401 -0.791 RESID 72 (R): CB 31.350 31.350 29.525 1.825 RESID 72 (R): H 8.580 8.580 8.206 0.374 N HA C CA CB H RESID 3 (I): -1.191 -0.181 -0.853 0.331 0.110 -0.446 RESID 4 (F): -2.146 0.150 0.236 0.266 0.315 -0.020 RESID 5 (V): -1.852 -0.196 0.212 -0.575 0.486 0.053 RESID 6 (K): -1.371 -0.134 0.721 0.577 -1.182 -0.600 RESID 7 (T): -3.136 0.340 0.729 -0.700 0.587 -0.034 RESID 8 (L): -0.788 0.012 1.477 0.505 0.129 0.833 RESID 9 (T): -1.056 0.077 -0.078 -0.373 0.505 0.063 RESID 10 (G): -2.734 ----- 0.583 0.287 ----- -0.643 RESID 11 (K): -0.227 -0.074 0.606 0.067 -0.598 -1.019 RESID 12 (T): 0.737 -0.350 0.204 1.579 -0.811 0.467 RESID 13 (I): 5.477 -0.189 0.736 0.521 -0.754 0.226 RESID 14 (T): -0.342 -0.250 -0.123 -0.374 -0.215 0.192 RESID 15 (L): 0.860 0.022 -0.037 -0.570 0.932 -0.116 RESID 16 (E): 1.124 -0.482 0.188 0.239 -2.167 -0.439 RESID 17 (V): 0.785 -0.109 -0.100 -0.801 0.725 0.313 RESID 18 (E): -2.627 0.334 0.475 -0.734 0.251 -0.146 RESID 19 (P): ----- -0.131 -2.013 -0.004 -0.220 ----- RESID 20 (S): -5.610 0.048 0.495 -0.965 0.837 -0.966 RESID 21 (D): 0.224 -0.006 0.446 1.384 -1.611 0.398 RESID 22 (T): -5.168 0.492 0.744 -2.113 0.431 -0.226 RESID 23 (I): -2.976 -0.084 1.307 -1.158 -1.970 -0.058 RESID 24 (E): -0.340 0.122 0.203 -0.104 -1.161 1.372 RESID 25 (N): 3.178 -0.005 0.484 0.387 0.189 0.218 RESID 26 (V): 0.649 -0.090 0.104 0.457 -0.701 -0.478 RESID 27 (K): -1.269 0.540 1.368 -0.560 1.553 0.317 RESID 28 (A): 2.851 0.066 0.956 0.532 -0.746 0.021 RESID 29 (K): 0.671 0.209 0.975 0.387 0.943 0.041 RESID 30 (I): 0.269 -0.054 0.928 1.037 -0.886 -0.009 RESID 31 (Q): 3.459 -0.196 0.426 0.903 -0.781 0.569 RESID 32 (D): 1.514 -0.101 -0.368 0.840 -0.126 0.179 RESID 33 (K): -4.029 0.123 -0.485 -0.288 1.264 0.018 RESID 34 (E): -1.114 0.190 0.174 -0.817 1.453 0.747 RESID 35 (G): -1.118 ----- -0.228 -0.056 ----- 0.247 RESID 36 (I): -1.324 0.124 -0.770 0.102 2.243 -1.242 RESID 37 (P): ----- 0.005 0.834 0.173 0.789 ----- RESID 38 (P): ----- -0.021 -0.239 0.678 1.136 ----- RESID 39 (D): -3.084 0.047 0.034 -0.831 -1.091 -0.031 RESID 40 (Q): 0.455 0.091 -0.149 0.696 0.531 -0.085 RESID 41 (Q): -2.267 -0.497 1.686 1.304 1.751 0.218 RESID 42 (R): -2.832 -0.066 0.062 -0.123 -0.464 0.024 RESID 43 (L): -3.618 ----- -0.819 -1.506 2.310 0.045 RESID 44 (I): -0.445 -0.073 1.795 -1.469 -0.706 -0.060 RESID 45 (F): 0.058 0.085 -0.157 -0.166 0.801 -0.269 RESID 46 (A): 2.591 0.060 -0.562 -0.128 -0.036 0.079 RESID 47 (G): -1.757 ----- 0.010 0.594 ----- -0.379 RESID 48 (K): 0.558 0.023 -0.374 -0.484 -0.396 0.232 RESID 49 (Q): -3.950 0.078 0.505 -0.308 -0.245 -0.007 RESID 50 (L): -3.263 -0.031 1.200 0.445 -0.561 0.085 RESID 51 (E): -0.466 -0.029 -1.413 1.608 -1.201 -0.023 RESID 52 (D): -3.582 -0.072 -0.216 -0.039 0.193 -0.713 RESID 53 (G): 1.528 ----- 0.782 0.303 ----- 0.852 RESID 54 (R): -0.333 0.008 0.043 -0.196 -1.038 0.098 RESID 55 (T): -5.283 0.637 0.682 -2.576 2.011 0.098 RESID 56 (L): -3.876 -0.099 1.684 0.414 -0.859 -0.324 RESID 57 (S): -1.995 0.251 1.421 -0.469 -0.127 0.055 RESID 58 (D): 2.026 0.053 -0.104 0.492 -0.277 0.111 RESID 59 (Y): 0.454 0.111 -0.261 1.209 1.577 -0.131 RESID 60 (N): -0.854 -0.006 -0.409 -0.000 0.306 0.488 RESID 61 (I): 0.277 -0.600 -1.167 0.697 -1.599 -0.494 RESID 62 (Q): -1.216 -0.167 0.519 -0.509 0.164 -0.502 RESID 63 (K): -2.280 0.089 -1.283 -0.314 0.165 -0.156 RESID 64 (E): -5.879 0.114 -0.275 0.155 -3.040 0.668 RESID 65 (S): -0.452 0.083 -1.466 0.533 0.929 0.166 RESID 66 (T): -3.659 0.106 -0.152 0.198 0.236 0.297 RESID 67 (L): 1.560 0.120 0.438 0.064 -0.130 0.220 RESID 68 (H): -2.607 -0.309 -0.463 1.206 -2.706 0.241 RESID 69 (L): -5.461 0.220 1.286 0.430 -0.059 -0.184 RESID 70 (V): 0.333 -0.037 -0.263 0.600 -0.479 0.120 RESID 71 (L): -1.192 0.103 1.022 1.076 -1.607 -0.360 RESID 72 (R): -1.073 0.054 -0.432 -0.791 1.825 0.374 DATA CS_STAT_INFO N RMS: 2.542 ppm Count: 68 Average Difference: 0.987 +/- 2.359 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 74 Average Difference: -0.040 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.807 ppm Count: 71 Average Difference: -0.204 +/- 0.787 ppm DATA CS_STAT_INFO CA RMS: 0.794 ppm Count: 71 Average Difference: -0.050 +/- 0.798 ppm DATA CS_STAT_INFO CB RMS: 1.116 ppm Count: 67 Average Difference: 0.042 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 68 Average Difference: -0.018 +/- 0.443 ppm ############################################################################ For conformer 195: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.209 2.011 RESID 2 (Q): HA 5.249 5.249 5.524 -0.275 RESID 2 (Q): C 175.920 175.920 175.274 0.646 RESID 2 (Q): CA 55.080 55.080 54.706 0.374 RESID 2 (Q): CB 30.760 30.760 30.527 0.233 RESID 2 (Q): H 8.900 8.900 8.412 0.488 RESID 3 (I): N 115.340 115.340 115.561 -0.221 RESID 3 (I): HA 4.213 4.213 4.263 -0.050 RESID 3 (I): C 172.450 172.450 173.211 -0.761 RESID 3 (I): CA 59.570 59.570 59.498 0.072 RESID 3 (I): CB 42.210 42.210 42.120 0.090 RESID 3 (I): H 8.320 8.320 8.415 -0.095 RESID 4 (F): N 118.110 118.110 119.693 -1.583 RESID 4 (F): HA 5.630 5.630 5.730 -0.100 RESID 4 (F): C 175.320 175.320 175.498 -0.178 RESID 4 (F): CA 55.210 55.210 55.024 0.186 RESID 4 (F): CB 41.480 41.480 41.665 -0.185 RESID 4 (F): H 8.610 8.610 7.930 0.680 RESID 5 (V): N 121.000 121.000 121.870 -0.870 RESID 5 (V): HA 4.725 4.725 4.689 0.036 RESID 5 (V): C 174.870 174.870 174.605 0.265 RESID 5 (V): CA 60.620 60.620 61.264 -0.644 RESID 5 (V): CB 34.230 34.230 34.487 -0.257 RESID 5 (V): H 9.300 9.300 9.332 -0.032 RESID 6 (K): N 127.520 127.520 128.880 -1.360 RESID 6 (K): HA 5.367 5.367 5.283 0.084 RESID 6 (K): C 177.140 177.140 176.380 0.760 RESID 6 (K): CA 54.520 54.520 54.806 -0.286 RESID 6 (K): CB 35.050 35.050 35.482 -0.432 RESID 6 (K): H 8.820 8.820 9.332 -0.512 RESID 7 (T): N 115.400 115.400 118.552 -3.152 RESID 7 (T): HA 4.970 4.970 4.495 0.475 RESID 7 (T): C 176.910 176.910 176.028 0.882 RESID 7 (T): CA 60.470 60.470 61.460 -0.990 RESID 7 (T): CB 70.630 70.630 70.640 -0.010 RESID 7 (T): H 8.730 8.730 9.017 -0.287 RESID 8 (L): N 121.330 121.330 122.455 -1.125 RESID 8 (L): HA 4.310 4.310 4.259 0.051 RESID 8 (L): C 178.800 178.800 177.466 1.334 RESID 8 (L): CA 57.580 57.580 57.373 0.207 RESID 8 (L): CB 41.970 41.970 41.983 -0.013 RESID 8 (L): H 9.100 9.100 8.407 0.693 RESID 9 (T): N 105.590 105.590 108.892 -3.302 RESID 9 (T): HA 4.428 4.428 4.410 0.018 RESID 9 (T): C 175.520 175.520 175.500 0.020 RESID 9 (T): CA 61.400 61.400 61.859 -0.459 RESID 9 (T): CB 69.140 69.140 69.446 -0.306 RESID 9 (T): H 7.630 7.630 7.480 0.150 RESID 10 (G): N 108.890 108.890 111.172 -2.282 RESID 10 (G): C 174.070 174.070 173.789 0.281 RESID 10 (G): CA 45.460 45.460 45.050 0.410 RESID 10 (G): H 7.810 7.810 7.998 -0.188 RESID 11 (K): N 121.600 121.600 121.060 0.540 RESID 11 (K): HA 4.361 4.361 4.571 -0.210 RESID 11 (K): C 175.940 175.940 175.324 0.616 RESID 11 (K): CA 56.280 56.280 55.625 0.655 RESID 11 (K): CB 33.200 33.200 33.935 -0.735 RESID 11 (K): H 7.280 7.280 7.789 -0.509 RESID 12 (T): N 120.440 120.440 120.169 0.271 RESID 12 (T): HA 5.046 5.046 5.391 -0.345 RESID 12 (T): C 174.320 174.320 174.399 -0.079 RESID 12 (T): CA 62.390 62.390 61.466 0.924 RESID 12 (T): CB 69.910 69.910 70.186 -0.276 RESID 12 (T): H 8.650 8.650 8.331 0.319 RESID 13 (I): N 127.110 127.110 123.194 3.916 RESID 13 (I): HA 4.544 4.544 4.724 -0.180 RESID 13 (I): C 175.220 175.220 174.686 0.534 RESID 13 (I): CA 59.980 59.980 59.431 0.549 RESID 13 (I): CB 40.950 40.950 40.726 0.224 RESID 13 (I): H 9.450 9.450 9.170 0.280 RESID 14 (T): N 121.520 121.520 120.231 1.289 RESID 14 (T): HA 4.964 4.964 5.258 -0.294 RESID 14 (T): C 173.790 173.790 174.161 -0.371 RESID 14 (T): CA 61.940 61.940 61.870 0.070 RESID 14 (T): CB 69.650 69.650 69.963 -0.313 RESID 14 (T): H 8.710 8.710 8.394 0.316 RESID 15 (L): N 124.800 124.800 126.855 -2.055 RESID 15 (L): HA 4.780 4.780 4.714 0.066 RESID 15 (L): C 174.670 174.670 175.558 -0.888 RESID 15 (L): CA 52.830 52.830 53.565 -0.735 RESID 15 (L): CB 47.070 47.070 44.763 2.307 RESID 15 (L): H 8.710 8.710 8.929 -0.219 RESID 16 (E): N 122.160 122.160 122.355 -0.195 RESID 16 (E): HA 4.917 4.917 5.212 -0.295 RESID 16 (E): C 175.860 175.860 175.634 0.226 RESID 16 (E): CA 54.820 54.820 55.699 -0.879 RESID 16 (E): CB 29.450 29.450 30.949 -1.499 RESID 16 (E): H 8.140 8.140 8.697 -0.557 RESID 17 (V): N 117.210 117.210 117.785 -0.575 RESID 17 (V): HA 4.714 4.714 4.864 -0.150 RESID 17 (V): C 174.160 174.160 174.804 -0.644 RESID 17 (V): CA 58.430 58.430 59.594 -1.164 RESID 17 (V): CB 36.400 36.400 35.607 0.793 RESID 17 (V): H 8.900 8.900 8.811 0.089 RESID 18 (E): N 118.990 118.990 123.748 -4.758 RESID 18 (E): HA 5.079 5.079 4.824 0.255 RESID 18 (E): C 176.160 176.160 175.541 0.619 RESID 18 (E): CA 52.720 52.720 52.358 0.362 RESID 18 (E): CB 30.310 30.310 29.717 0.593 RESID 18 (E): H 8.640 8.640 8.700 -0.060 RESID 19 (P): HA 4.141 4.141 4.274 -0.133 RESID 19 (P): C 175.310 175.310 177.316 -2.006 RESID 19 (P): CA 65.470 65.470 65.237 0.233 RESID 19 (P): CB 31.950 31.950 31.971 -0.021 RESID 20 (S): N 103.400 103.400 109.120 -5.720 RESID 20 (S): HA 4.370 4.370 4.360 0.010 RESID 20 (S): C 174.660 174.660 174.607 0.053 RESID 20 (S): CA 57.400 57.400 58.340 -0.940 RESID 20 (S): CB 63.370 63.370 62.918 0.452 RESID 20 (S): H 7.040 7.040 7.925 -0.885 RESID 21 (D): N 123.480 123.480 124.332 -0.852 RESID 21 (D): HA 4.695 4.695 4.756 -0.061 RESID 21 (D): C 176.360 176.360 176.277 0.083 RESID 21 (D): CA 55.700 55.700 55.068 0.632 RESID 21 (D): CB 40.800 40.800 41.443 -0.643 RESID 21 (D): H 8.030 8.030 7.724 0.306 RESID 22 (T): N 108.800 108.800 112.834 -4.034 RESID 22 (T): HA 4.920 4.920 4.593 0.327 RESID 22 (T): C 176.750 176.750 175.970 0.780 RESID 22 (T): CA 59.690 59.690 61.564 -1.874 RESID 22 (T): CB 71.200 71.200 70.621 0.579 RESID 22 (T): H 7.900 7.900 8.266 -0.366 RESID 23 (I): N 121.190 121.190 122.349 -1.159 RESID 23 (I): HA 3.657 3.657 3.763 -0.106 RESID 23 (I): C 179.040 179.040 177.768 1.272 RESID 23 (I): CA 62.260 62.260 62.546 -0.286 RESID 23 (I): CB 34.350 34.350 36.163 -1.812 RESID 23 (I): H 8.560 8.560 9.050 -0.490 RESID 24 (E): N 120.830 120.830 120.865 -0.035 RESID 24 (E): HA 3.917 3.917 4.058 -0.141 RESID 24 (E): C 178.640 178.640 179.009 -0.369 RESID 24 (E): CA 60.220 60.220 60.195 0.025 RESID 24 (E): CB 28.280 28.280 29.370 -1.090 RESID 24 (E): H 9.760 9.760 8.302 1.458 RESID 25 (N): N 120.570 120.570 117.081 3.489 RESID 25 (N): HA 4.525 4.525 4.561 -0.036 RESID 25 (N): C 178.380 178.380 177.992 0.388 RESID 25 (N): CA 56.060 56.060 55.800 0.260 RESID 25 (N): CB 38.450 38.450 38.628 -0.178 RESID 25 (N): H 7.920 7.920 7.719 0.201 RESID 26 (V): N 121.710 121.710 121.208 0.502 RESID 26 (V): HA 3.397 3.397 3.688 -0.291 RESID 26 (V): C 177.950 177.950 177.351 0.599 RESID 26 (V): CA 67.660 67.660 65.976 1.684 RESID 26 (V): CB 30.840 30.840 31.201 -0.361 RESID 26 (V): H 8.070 8.070 7.887 0.183 RESID 27 (K): N 118.860 118.860 120.339 -1.479 RESID 27 (K): HA 4.580 4.580 4.238 0.342 RESID 27 (K): C 180.550 180.550 179.162 1.388 RESID 27 (K): CA 59.250 59.250 59.579 -0.329 RESID 27 (K): CB 33.730 33.730 31.965 1.765 RESID 27 (K): H 8.560 8.560 8.589 -0.029 RESID 28 (A): N 123.440 123.440 122.443 0.997 RESID 28 (A): HA 4.160 4.160 4.141 0.019 RESID 28 (A): C 180.300 180.300 178.857 1.443 RESID 28 (A): CA 55.370 55.370 54.879 0.491 RESID 28 (A): CB 17.710 17.710 18.556 -0.846 RESID 28 (A): H 8.060 8.060 7.947 0.113 RESID 29 (K): N 119.940 119.940 118.665 1.275 RESID 29 (K): HA 4.207 4.207 4.093 0.114 RESID 29 (K): C 180.320 180.320 178.437 1.883 RESID 29 (K): CA 59.650 59.650 58.831 0.819 RESID 29 (K): CB 33.290 33.290 32.431 0.859 RESID 29 (K): H 7.850 7.850 7.575 0.275 RESID 30 (I): N 121.080 121.080 118.823 2.257 RESID 30 (I): HA 3.507 3.507 3.775 -0.268 RESID 30 (I): C 178.310 178.310 177.340 0.970 RESID 30 (I): CA 66.150 66.150 64.329 1.821 RESID 30 (I): CB 36.800 36.800 38.166 -1.367 RESID 30 (I): H 8.280 8.280 8.176 0.104 RESID 31 (Q): N 123.490 123.490 120.241 3.249 RESID 31 (Q): HA 3.829 3.829 3.962 -0.133 RESID 31 (Q): C 178.890 178.890 178.546 0.344 RESID 31 (Q): CA 60.000 60.000 58.926 1.074 RESID 31 (Q): CB 27.720 27.720 28.492 -0.772 RESID 31 (Q): H 8.580 8.580 7.849 0.731 RESID 32 (D): N 119.360 119.360 117.902 1.458 RESID 32 (D): HA 4.354 4.354 4.521 -0.167 RESID 32 (D): C 177.250 177.250 176.838 0.412 RESID 32 (D): CA 57.190 57.190 55.931 1.259 RESID 32 (D): CB 40.580 40.580 40.667 -0.087 RESID 32 (D): H 8.010 8.010 7.915 0.095 RESID 33 (K): N 115.130 115.130 118.389 -3.259 RESID 33 (K): HA 4.337 4.337 4.544 -0.207 RESID 33 (K): C 177.870 177.870 177.651 0.219 RESID 33 (K): CA 58.050 58.050 57.182 0.868 RESID 33 (K): CB 34.170 34.170 34.401 -0.231 RESID 33 (K): H 7.430 7.430 7.488 -0.058 RESID 34 (E): N 113.870 113.870 115.259 -1.389 RESID 34 (E): HA 4.625 4.625 4.528 0.097 RESID 34 (E): C 177.840 177.840 176.899 0.941 RESID 34 (E): CA 55.170 55.170 55.433 -0.263 RESID 34 (E): CB 32.660 32.660 31.932 0.728 RESID 34 (E): H 8.740 8.740 8.325 0.415 RESID 35 (G): N 108.650 108.650 108.759 -0.109 RESID 35 (G): C 173.960 173.960 174.607 -0.647 RESID 35 (G): CA 46.080 46.080 45.999 0.081 RESID 35 (G): H 8.530 8.530 7.774 0.756 RESID 36 (I): N 119.880 119.880 121.671 -1.791 RESID 36 (I): HA 4.445 4.445 4.229 0.216 RESID 36 (I): C 173.590 173.590 174.010 -0.420 RESID 36 (I): CA 57.750 57.750 58.194 -0.444 RESID 36 (I): CB 40.580 40.580 38.351 2.229 RESID 36 (I): H 6.150 6.150 7.695 -1.545 RESID 37 (P): HA 4.634 4.634 4.471 0.163 RESID 37 (P): C 176.940 176.940 176.159 0.781 RESID 37 (P): CA 61.660 61.660 62.114 -0.454 RESID 37 (P): CB 31.850 31.850 31.365 0.485 RESID 38 (P): HA 4.117 4.117 4.225 -0.108 RESID 38 (P): C 178.320 178.320 178.026 0.294 RESID 38 (P): CA 66.260 66.260 65.615 0.645 RESID 38 (P): CB 32.890 32.890 32.040 0.850 RESID 39 (D): N 113.380 113.380 116.238 -2.858 RESID 39 (D): HA 4.430 4.430 4.466 -0.036 RESID 39 (D): C 177.090 177.090 176.978 0.112 RESID 39 (D): CA 55.640 55.640 55.683 -0.043 RESID 39 (D): CB 39.540 39.540 40.321 -0.781 RESID 39 (D): H 8.550 8.550 8.699 -0.149 RESID 40 (Q): N 116.780 116.780 116.456 0.324 RESID 40 (Q): HA 4.464 4.464 4.434 0.030 RESID 40 (Q): C 175.380 175.380 176.538 -1.158 RESID 40 (Q): CA 55.640 55.640 55.611 0.029 RESID 40 (Q): CB 30.140 30.140 30.349 -0.209 RESID 40 (Q): H 7.820 7.820 7.549 0.271 RESID 41 (Q): N 117.720 117.720 120.049 -2.329 RESID 41 (Q): HA 4.244 4.244 4.129 0.115 RESID 41 (Q): C 176.300 176.300 175.875 0.425 RESID 41 (Q): CA 56.470 56.470 56.803 -0.333 RESID 41 (Q): CB 31.650 31.650 29.370 2.280 RESID 41 (Q): H 7.480 7.480 7.635 -0.155 RESID 42 (R): N 122.680 122.680 123.086 -0.406 RESID 42 (R): HA 4.500 4.500 4.619 -0.119 RESID 42 (R): C 174.050 174.050 174.525 -0.475 RESID 42 (R): CA 55.050 55.050 54.661 0.389 RESID 42 (R): CB 31.750 31.750 33.153 -1.403 RESID 42 (R): H 8.530 8.530 8.490 0.040 RESID 43 (L): N 124.040 124.040 125.596 -1.556 RESID 43 (L): C 175.290 175.290 175.439 -0.149 RESID 43 (L): CA 52.980 52.980 54.182 -1.202 RESID 43 (L): CB 45.790 45.790 43.202 2.588 RESID 43 (L): H 8.820 8.820 8.861 -0.041 RESID 44 (I): N 121.920 121.920 123.496 -1.576 RESID 44 (I): HA 4.992 4.992 5.092 -0.100 RESID 44 (I): C 176.060 176.060 174.288 1.772 RESID 44 (I): CA 58.980 58.980 60.265 -1.285 RESID 44 (I): CB 41.420 41.420 41.285 0.135 RESID 44 (I): H 9.030 9.030 8.893 0.137 RESID 45 (F): N 125.390 125.390 127.338 -1.948 RESID 45 (F): HA 5.045 5.045 4.961 0.084 RESID 45 (F): C 174.470 174.470 174.291 0.179 RESID 45 (F): CA 57.020 57.020 57.346 -0.326 RESID 45 (F): CB 43.760 43.760 43.111 0.649 RESID 45 (F): H 8.830 8.830 9.169 -0.339 RESID 46 (A): N 132.200 132.200 129.797 2.403 RESID 46 (A): HA 3.690 3.690 3.697 -0.007 RESID 46 (A): C 177.290 177.290 177.870 -0.580 RESID 46 (A): CA 52.540 52.540 52.739 -0.199 RESID 46 (A): CB 16.570 16.570 16.678 -0.108 RESID 46 (A): H 8.810 8.810 8.756 0.054 RESID 47 (G): N 102.340 102.340 104.464 -2.124 RESID 47 (G): C 173.810 173.810 174.509 -0.699 RESID 47 (G): CA 45.350 45.350 44.844 0.506 RESID 47 (G): H 8.130 8.130 8.475 -0.345 RESID 48 (K): N 121.570 121.570 122.188 -0.618 RESID 48 (K): HA 4.622 4.622 4.535 0.087 RESID 48 (K): C 174.700 174.700 175.261 -0.561 RESID 48 (K): CA 54.550 54.550 55.110 -0.560 RESID 48 (K): CB 34.530 34.530 33.890 0.640 RESID 48 (K): H 7.980 7.980 7.583 0.397 RESID 49 (Q): N 122.410 122.410 123.452 -1.042 RESID 49 (Q): HA 4.560 4.560 4.542 0.018 RESID 49 (Q): C 175.670 175.670 175.777 -0.107 RESID 49 (Q): CA 55.740 55.740 56.017 -0.277 RESID 49 (Q): CB 29.000 29.000 29.362 -0.362 RESID 49 (Q): H 8.600 8.600 8.561 0.039 RESID 50 (L): N 125.520 125.520 128.672 -3.152 RESID 50 (L): HA 4.090 4.090 4.056 0.034 RESID 50 (L): C 176.660 176.660 176.523 0.137 RESID 50 (L): CA 54.240 54.240 54.451 -0.211 RESID 50 (L): CB 41.570 41.570 41.990 -0.420 RESID 50 (L): H 8.530 8.530 8.267 0.263 RESID 51 (E): N 122.940 122.940 122.670 0.270 RESID 51 (E): HA 4.488 4.488 4.562 -0.074 RESID 51 (E): C 175.870 175.870 177.115 -1.245 RESID 51 (E): CA 55.960 55.960 55.511 0.448 RESID 51 (E): CB 31.570 31.570 31.657 -0.087 RESID 51 (E): H 8.400 8.400 8.497 -0.097 RESID 52 (D): N 120.030 120.030 124.135 -4.105 RESID 52 (D): HA 4.359 4.359 4.481 -0.122 RESID 52 (D): C 177.330 177.330 177.720 -0.390 RESID 52 (D): CA 56.960 56.960 57.815 -0.855 RESID 52 (D): CB 40.850 40.850 40.816 0.034 RESID 52 (D): H 8.160 8.160 8.795 -0.635 RESID 53 (G): N 106.660 106.660 105.900 0.760 RESID 53 (G): C 174.870 174.870 174.503 0.367 RESID 53 (G): CA 45.170 45.170 45.135 0.035 RESID 53 (G): H 9.390 9.390 8.549 0.841 RESID 54 (R): N 119.050 119.050 119.491 -0.441 RESID 54 (R): HA 4.695 4.695 4.780 -0.085 RESID 54 (R): C 175.350 175.350 175.201 0.149 RESID 54 (R): CA 54.390 54.390 52.612 1.778 RESID 54 (R): CB 32.650 32.650 32.867 -0.217 RESID 54 (R): H 7.460 7.460 7.405 0.055 RESID 55 (T): N 108.400 108.400 110.688 -2.288 RESID 55 (T): HA 5.240 5.240 5.188 0.052 RESID 55 (T): C 176.560 176.560 176.550 0.010 RESID 55 (T): CA 59.690 59.690 59.546 0.144 RESID 55 (T): CB 72.260 72.260 71.436 0.824 RESID 55 (T): H 8.730 8.730 8.742 -0.012 RESID 56 (L): N 117.920 117.920 120.876 -2.956 RESID 56 (L): HA 4.060 4.060 3.900 0.160 RESID 56 (L): C 180.810 180.810 178.871 1.939 RESID 56 (L): CA 58.710 58.710 58.767 -0.057 RESID 56 (L): CB 40.370 40.370 41.111 -0.741 RESID 56 (L): H 8.140 8.140 8.638 -0.498 RESID 57 (S): N 113.330 113.330 114.420 -1.090 RESID 57 (S): HA 4.370 4.370 4.087 0.283 RESID 57 (S): C 178.310 178.310 177.069 1.241 RESID 57 (S): CA 61.080 61.080 61.428 -0.348 RESID 57 (S): CB 62.530 62.530 62.947 -0.417 RESID 57 (S): H 8.470 8.470 8.163 0.307 RESID 58 (D): N 124.190 124.190 122.219 1.971 RESID 58 (D): HA 4.296 4.296 4.330 -0.034 RESID 58 (D): C 177.400 177.400 177.577 -0.177 RESID 58 (D): CA 57.180 57.180 56.849 0.331 RESID 58 (D): CB 40.100 40.100 40.630 -0.530 RESID 58 (D): H 7.930 7.930 7.775 0.155 RESID 59 (Y): N 115.510 115.510 115.344 0.166 RESID 59 (Y): HA 4.670 4.670 4.727 -0.057 RESID 59 (Y): C 174.700 174.700 174.959 -0.259 RESID 59 (Y): CA 58.250 58.250 56.908 1.342 RESID 59 (Y): CB 40.070 40.070 38.151 1.919 RESID 59 (Y): H 7.250 7.250 7.463 -0.213 RESID 60 (N): N 115.900 115.900 116.673 -0.773 RESID 60 (N): HA 4.355 4.355 4.360 -0.005 RESID 60 (N): C 174.340 174.340 174.489 -0.149 RESID 60 (N): CA 54.120 54.120 54.555 -0.435 RESID 60 (N): CB 37.410 37.410 37.719 -0.309 RESID 60 (N): H 8.150 8.150 7.805 0.345 RESID 61 (I): N 118.600 118.600 120.349 -1.749 RESID 61 (I): HA 3.393 3.393 3.821 -0.428 RESID 61 (I): C 174.610 174.610 174.897 -0.287 RESID 61 (I): CA 62.420 62.420 62.527 -0.107 RESID 61 (I): CB 36.740 36.740 37.598 -0.858 RESID 61 (I): H 7.250 7.250 8.097 -0.847 RESID 62 (Q): N 124.740 124.740 125.570 -0.830 RESID 62 (Q): HA 4.506 4.506 4.684 -0.178 RESID 62 (Q): C 175.970 175.970 175.843 0.127 RESID 62 (Q): CA 53.660 53.660 52.661 0.999 RESID 62 (Q): CB 31.650 31.650 31.692 -0.042 RESID 62 (Q): H 7.610 7.610 8.126 -0.516 RESID 63 (K): N 120.300 120.300 120.019 0.281 RESID 63 (K): HA 4.001 4.001 4.133 -0.132 RESID 63 (K): C 175.810 175.810 177.904 -2.094 RESID 63 (K): CA 57.790 57.790 57.411 0.379 RESID 63 (K): CB 32.650 32.650 32.478 0.172 RESID 63 (K): H 8.490 8.490 8.551 -0.061 RESID 64 (E): N 113.950 113.950 117.306 -3.356 RESID 64 (E): HA 3.465 3.465 3.549 -0.084 RESID 64 (E): C 175.250 175.250 175.997 -0.747 RESID 64 (E): CA 57.890 57.890 57.555 0.335 RESID 64 (E): CB 25.900 25.900 28.401 -2.501 RESID 64 (E): H 9.280 9.280 8.504 0.776 RESID 65 (S): N 114.730 114.730 118.007 -3.277 RESID 65 (S): HA 4.640 4.640 4.389 0.251 RESID 65 (S): C 172.160 172.160 174.155 -1.995 RESID 65 (S): CA 60.890 60.890 60.694 0.196 RESID 65 (S): CB 64.910 64.910 63.971 0.939 RESID 65 (S): H 7.670 7.670 7.240 0.430 RESID 66 (T): N 117.110 117.110 120.146 -3.036 RESID 66 (T): HA 5.270 5.270 4.900 0.370 RESID 66 (T): C 173.950 173.950 174.483 -0.533 RESID 66 (T): CA 62.340 62.340 62.206 0.134 RESID 66 (T): CB 70.080 70.080 70.211 -0.131 RESID 66 (T): H 8.730 8.730 8.517 0.213 RESID 67 (L): N 127.110 127.110 127.665 -0.555 RESID 67 (L): HA 5.060 5.060 4.810 0.250 RESID 67 (L): C 175.770 175.770 175.601 0.169 RESID 67 (L): CA 53.900 53.900 54.239 -0.339 RESID 67 (L): CB 44.260 44.260 43.688 0.572 RESID 67 (L): H 9.410 9.410 8.764 0.646 RESID 68 (H): N 118.380 118.380 121.424 -3.044 RESID 68 (H): HA 5.240 5.240 5.355 -0.115 RESID 68 (H): C 173.150 173.150 173.625 -0.475 RESID 68 (H): CA 55.000 55.000 54.355 0.645 RESID 68 (H): CB 30.530 30.530 32.563 -2.033 RESID 68 (H): H 9.230 9.230 8.654 0.576 RESID 69 (L): N 124.460 124.460 128.965 -4.505 RESID 69 (L): HA 5.190 5.190 5.277 -0.087 RESID 69 (L): C 175.270 175.270 173.897 1.373 RESID 69 (L): CA 53.890 53.890 53.468 0.422 RESID 69 (L): CB 44.380 44.380 44.170 0.210 RESID 69 (L): H 8.340 8.340 8.708 -0.368 RESID 70 (V): N 126.940 126.940 125.870 1.070 RESID 70 (V): HA 4.350 4.350 4.325 0.025 RESID 70 (V): C 174.000 174.000 174.266 -0.266 RESID 70 (V): CA 60.800 60.800 60.233 0.568 RESID 70 (V): CB 34.910 34.910 35.689 -0.779 RESID 70 (V): H 9.200 9.200 8.996 0.204 RESID 71 (L): N 123.130 123.130 122.357 0.773 RESID 71 (L): HA 5.060 5.060 4.914 0.146 RESID 71 (L): C 177.830 177.830 177.710 0.120 RESID 71 (L): CA 53.940 53.940 53.158 0.782 RESID 71 (L): CB 42.850 42.850 44.392 -1.542 RESID 71 (L): H 8.120 8.120 8.365 -0.245 RESID 72 (R): N 123.490 123.490 124.475 -0.985 RESID 72 (R): HA 4.301 4.301 4.202 0.099 RESID 72 (R): C 175.350 175.350 176.295 -0.945 RESID 72 (R): CA 55.610 55.610 56.436 -0.826 RESID 72 (R): CB 31.350 31.350 28.536 2.814 RESID 72 (R): H 8.580 8.580 8.520 0.060 N HA C CA CB H RESID 3 (I): -0.221 -0.050 -0.761 0.072 0.090 -0.095 RESID 4 (F): -1.583 -0.100 -0.178 0.186 -0.185 0.680 RESID 5 (V): -0.870 0.036 0.265 -0.644 -0.257 -0.032 RESID 6 (K): -1.360 0.084 0.760 -0.286 -0.432 -0.512 RESID 7 (T): -3.152 0.475 0.882 -0.990 -0.010 -0.287 RESID 8 (L): -1.125 0.051 1.334 0.207 -0.013 0.693 RESID 9 (T): -3.302 0.018 0.020 -0.459 -0.306 0.150 RESID 10 (G): -2.282 ----- 0.281 0.410 ----- -0.188 RESID 11 (K): 0.540 -0.210 0.616 0.655 -0.735 -0.509 RESID 12 (T): 0.271 -0.345 -0.079 0.924 -0.276 0.319 RESID 13 (I): 3.916 -0.180 0.534 0.549 0.224 0.280 RESID 14 (T): 1.289 -0.294 -0.371 0.070 -0.313 0.316 RESID 15 (L): -2.055 0.066 -0.888 -0.735 2.307 -0.219 RESID 16 (E): -0.195 -0.295 0.226 -0.879 -1.499 -0.557 RESID 17 (V): -0.575 -0.150 -0.644 -1.164 0.793 0.089 RESID 18 (E): -4.758 0.255 0.619 0.362 0.593 -0.060 RESID 19 (P): ----- -0.133 -2.006 0.233 -0.021 ----- RESID 20 (S): -5.720 0.010 0.053 -0.940 0.452 -0.885 RESID 21 (D): -0.852 -0.061 0.083 0.632 -0.643 0.306 RESID 22 (T): -4.034 0.327 0.780 -1.874 0.579 -0.366 RESID 23 (I): -1.159 -0.106 1.272 -0.286 -1.812 -0.490 RESID 24 (E): -0.035 -0.141 -0.369 0.025 -1.090 1.458 RESID 25 (N): 3.489 -0.036 0.388 0.260 -0.178 0.201 RESID 26 (V): 0.502 -0.291 0.599 1.684 -0.361 0.183 RESID 27 (K): -1.479 0.342 1.388 -0.329 1.765 -0.029 RESID 28 (A): 0.997 0.019 1.443 0.491 -0.846 0.113 RESID 29 (K): 1.275 0.114 1.883 0.819 0.859 0.275 RESID 30 (I): 2.257 -0.268 0.970 1.821 -1.367 0.104 RESID 31 (Q): 3.249 -0.133 0.344 1.074 -0.772 0.731 RESID 32 (D): 1.458 -0.167 0.412 1.259 -0.087 0.095 RESID 33 (K): -3.259 -0.207 0.219 0.868 -0.231 -0.058 RESID 34 (E): -1.389 0.097 0.941 -0.263 0.728 0.415 RESID 35 (G): -0.109 ----- -0.647 0.081 ----- 0.756 RESID 36 (I): -1.791 0.216 -0.420 -0.444 2.229 -1.545 RESID 37 (P): ----- 0.163 0.781 -0.454 0.485 ----- RESID 38 (P): ----- -0.108 0.294 0.645 0.850 ----- RESID 39 (D): -2.858 -0.036 0.112 -0.043 -0.781 -0.149 RESID 40 (Q): 0.324 0.030 -1.158 0.029 -0.209 0.271 RESID 41 (Q): -2.329 0.115 0.425 -0.333 2.280 -0.155 RESID 42 (R): -0.406 -0.119 -0.475 0.389 -1.403 0.040 RESID 43 (L): -1.556 ----- -0.149 -1.202 2.588 -0.041 RESID 44 (I): -1.576 -0.100 1.772 -1.285 0.135 0.137 RESID 45 (F): -1.948 0.084 0.179 -0.326 0.649 -0.339 RESID 46 (A): 2.403 -0.007 -0.580 -0.199 -0.108 0.054 RESID 47 (G): -2.124 ----- -0.699 0.506 ----- -0.345 RESID 48 (K): -0.618 0.087 -0.561 -0.560 0.640 0.397 RESID 49 (Q): -1.042 0.018 -0.107 -0.277 -0.362 0.039 RESID 50 (L): -3.152 0.034 0.137 -0.211 -0.420 0.263 RESID 51 (E): 0.270 -0.074 -1.245 0.448 -0.087 -0.097 RESID 52 (D): -4.105 -0.122 -0.390 -0.855 0.034 -0.635 RESID 53 (G): 0.760 ----- 0.367 0.035 ----- 0.841 RESID 54 (R): -0.441 -0.085 0.149 1.778 -0.217 0.055 RESID 55 (T): -2.288 0.052 0.010 0.144 0.824 -0.012 RESID 56 (L): -2.956 0.160 1.939 -0.057 -0.741 -0.498 RESID 57 (S): -1.090 0.283 1.241 -0.348 -0.417 0.307 RESID 58 (D): 1.971 -0.034 -0.177 0.331 -0.530 0.155 RESID 59 (Y): 0.166 -0.057 -0.259 1.342 1.919 -0.213 RESID 60 (N): -0.773 -0.005 -0.149 -0.435 -0.309 0.345 RESID 61 (I): -1.749 -0.428 -0.287 -0.107 -0.858 -0.847 RESID 62 (Q): -0.830 -0.178 0.127 0.999 -0.042 -0.516 RESID 63 (K): 0.281 -0.132 -2.094 0.379 0.172 -0.061 RESID 64 (E): -3.356 -0.084 -0.747 0.335 -2.501 0.776 RESID 65 (S): -3.277 0.251 -1.995 0.196 0.939 0.430 RESID 66 (T): -3.036 0.370 -0.533 0.134 -0.131 0.213 RESID 67 (L): -0.555 0.250 0.169 -0.339 0.572 0.646 RESID 68 (H): -3.044 -0.115 -0.475 0.645 -2.033 0.576 RESID 69 (L): -4.505 -0.087 1.373 0.422 0.210 -0.368 RESID 70 (V): 1.070 0.025 -0.266 0.568 -0.779 0.204 RESID 71 (L): 0.773 0.146 0.120 0.782 -1.542 -0.245 RESID 72 (R): -0.985 0.099 -0.945 -0.826 2.814 0.060 DATA CS_STAT_INFO N RMS: 2.210 ppm Count: 68 Average Difference: 0.921 +/- 2.024 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 74 Average Difference: -0.021 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.843 ppm Count: 71 Average Difference: -0.092 +/- 0.844 ppm DATA CS_STAT_INFO CA RMS: 0.724 ppm Count: 71 Average Difference: -0.085 +/- 0.724 ppm DATA CS_STAT_INFO CB RMS: 1.047 ppm Count: 67 Average Difference: -0.016 +/- 1.055 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 68 Average Difference: -0.046 +/- 0.468 ppm ############################################################################ For conformer 196: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 125.311 -2.091 RESID 2 (Q): HA 5.249 5.249 5.475 -0.226 RESID 2 (Q): C 175.920 175.920 174.962 0.958 RESID 2 (Q): CA 55.080 55.080 54.559 0.520 RESID 2 (Q): CB 30.760 30.760 30.811 -0.051 RESID 2 (Q): H 8.900 8.900 8.500 0.400 RESID 3 (I): N 115.340 115.340 118.044 -2.704 RESID 3 (I): HA 4.213 4.213 4.759 -0.546 RESID 3 (I): C 172.450 172.450 173.339 -0.889 RESID 3 (I): CA 59.570 59.570 59.505 0.064 RESID 3 (I): CB 42.210 42.210 42.205 0.006 RESID 3 (I): H 8.320 8.320 7.807 0.513 RESID 4 (F): N 118.110 118.110 120.793 -2.683 RESID 4 (F): HA 5.630 5.630 5.297 0.333 RESID 4 (F): C 175.320 175.320 175.070 0.250 RESID 4 (F): CA 55.210 55.210 56.169 -0.959 RESID 4 (F): CB 41.480 41.480 41.727 -0.247 RESID 4 (F): H 8.610 8.610 8.437 0.173 RESID 5 (V): N 121.000 121.000 124.069 -3.069 RESID 5 (V): HA 4.725 4.725 4.610 0.115 RESID 5 (V): C 174.870 174.870 174.614 0.256 RESID 5 (V): CA 60.620 60.620 61.629 -1.009 RESID 5 (V): CB 34.230 34.230 33.331 0.899 RESID 5 (V): H 9.300 9.300 9.323 -0.023 RESID 6 (K): N 127.520 127.520 129.486 -1.966 RESID 6 (K): HA 5.367 5.367 5.227 0.140 RESID 6 (K): C 177.140 177.140 176.535 0.605 RESID 6 (K): CA 54.520 54.520 54.404 0.116 RESID 6 (K): CB 35.050 35.050 35.436 -0.386 RESID 6 (K): H 8.820 8.820 9.322 -0.502 RESID 7 (T): N 115.400 115.400 121.684 -6.284 RESID 7 (T): HA 4.970 4.970 4.762 0.208 RESID 7 (T): C 176.910 176.910 175.790 1.120 RESID 7 (T): CA 60.470 60.470 62.933 -2.463 RESID 7 (T): CB 70.630 70.630 69.779 0.851 RESID 7 (T): H 8.730 8.730 8.917 -0.187 RESID 8 (L): N 121.330 121.330 122.553 -1.223 RESID 8 (L): HA 4.310 4.310 4.474 -0.164 RESID 8 (L): C 178.800 178.800 176.989 1.811 RESID 8 (L): CA 57.580 57.580 57.124 0.456 RESID 8 (L): CB 41.970 41.970 42.438 -0.468 RESID 8 (L): H 9.100 9.100 8.587 0.513 RESID 9 (T): N 105.590 105.590 107.773 -2.183 RESID 9 (T): HA 4.428 4.428 4.409 0.019 RESID 9 (T): C 175.520 175.520 175.589 -0.069 RESID 9 (T): CA 61.400 61.400 61.319 0.081 RESID 9 (T): CB 69.140 69.140 68.649 0.491 RESID 9 (T): H 7.630 7.630 7.734 -0.104 RESID 10 (G): N 108.890 108.890 110.566 -1.676 RESID 10 (G): C 174.070 174.070 173.846 0.224 RESID 10 (G): CA 45.460 45.460 44.896 0.564 RESID 10 (G): H 7.810 7.810 7.808 0.002 RESID 11 (K): N 121.600 121.600 121.853 -0.253 RESID 11 (K): HA 4.361 4.361 4.577 -0.216 RESID 11 (K): C 175.940 175.940 175.561 0.379 RESID 11 (K): CA 56.280 56.280 55.293 0.987 RESID 11 (K): CB 33.200 33.200 33.548 -0.348 RESID 11 (K): H 7.280 7.280 7.998 -0.718 RESID 12 (T): N 120.440 120.440 121.902 -1.462 RESID 12 (T): HA 5.046 5.046 5.141 -0.095 RESID 12 (T): C 174.320 174.320 174.703 -0.383 RESID 12 (T): CA 62.390 62.390 61.894 0.496 RESID 12 (T): CB 69.910 69.910 69.685 0.225 RESID 12 (T): H 8.650 8.650 8.466 0.184 RESID 13 (I): N 127.110 127.110 122.993 4.117 RESID 13 (I): HA 4.544 4.544 4.752 -0.208 RESID 13 (I): C 175.220 175.220 174.144 1.076 RESID 13 (I): CA 59.980 59.980 59.761 0.219 RESID 13 (I): CB 40.950 40.950 40.508 0.442 RESID 13 (I): H 9.450 9.450 9.137 0.313 RESID 14 (T): N 121.520 121.520 122.146 -0.626 RESID 14 (T): HA 4.964 4.964 4.930 0.034 RESID 14 (T): C 173.790 173.790 173.864 -0.074 RESID 14 (T): CA 61.940 61.940 61.408 0.532 RESID 14 (T): CB 69.650 69.650 70.011 -0.361 RESID 14 (T): H 8.710 8.710 8.231 0.479 RESID 15 (L): N 124.800 124.800 126.188 -1.388 RESID 15 (L): HA 4.780 4.780 4.639 0.141 RESID 15 (L): C 174.670 174.670 174.780 -0.110 RESID 15 (L): CA 52.830 52.830 53.497 -0.667 RESID 15 (L): CB 47.070 47.070 45.512 1.558 RESID 15 (L): H 8.710 8.710 8.896 -0.186 RESID 16 (E): N 122.160 122.160 122.079 0.081 RESID 16 (E): HA 4.917 4.917 5.294 -0.377 RESID 16 (E): C 175.860 175.860 175.267 0.593 RESID 16 (E): CA 54.820 54.820 54.533 0.287 RESID 16 (E): CB 29.450 29.450 30.495 -1.045 RESID 16 (E): H 8.140 8.140 8.389 -0.249 RESID 17 (V): N 117.210 117.210 119.673 -2.463 RESID 17 (V): HA 4.714 4.714 4.624 0.090 RESID 17 (V): C 174.160 174.160 174.811 -0.651 RESID 17 (V): CA 58.430 58.430 59.518 -1.088 RESID 17 (V): CB 36.400 36.400 34.658 1.742 RESID 17 (V): H 8.900 8.900 8.292 0.608 RESID 18 (E): N 118.990 118.990 120.015 -1.025 RESID 18 (E): HA 5.079 5.079 4.796 0.283 RESID 18 (E): C 176.160 176.160 175.649 0.511 RESID 18 (E): CA 52.720 52.720 52.846 -0.126 RESID 18 (E): CB 30.310 30.310 31.241 -0.931 RESID 18 (E): H 8.640 8.640 8.508 0.132 RESID 19 (P): HA 4.141 4.141 4.318 -0.177 RESID 19 (P): C 175.310 175.310 176.993 -1.683 RESID 19 (P): CA 65.470 65.470 64.522 0.948 RESID 19 (P): CB 31.950 31.950 31.882 0.068 RESID 20 (S): N 103.400 103.400 110.765 -7.365 RESID 20 (S): HA 4.370 4.370 4.347 0.023 RESID 20 (S): C 174.660 174.660 174.622 0.038 RESID 20 (S): CA 57.400 57.400 58.107 -0.707 RESID 20 (S): CB 63.370 63.370 63.022 0.348 RESID 20 (S): H 7.040 7.040 8.019 -0.979 RESID 21 (D): N 123.480 123.480 124.344 -0.864 RESID 21 (D): HA 4.695 4.695 4.780 -0.085 RESID 21 (D): C 176.360 176.360 175.223 1.137 RESID 21 (D): CA 55.700 55.700 54.025 1.675 RESID 21 (D): CB 40.800 40.800 42.361 -1.561 RESID 21 (D): H 8.030 8.030 7.649 0.381 RESID 22 (T): N 108.800 108.800 112.958 -4.158 RESID 22 (T): HA 4.920 4.920 4.891 0.029 RESID 22 (T): C 176.750 176.750 176.272 0.478 RESID 22 (T): CA 59.690 59.690 60.769 -1.079 RESID 22 (T): CB 71.200 71.200 71.343 -0.143 RESID 22 (T): H 7.900 7.900 8.153 -0.253 RESID 23 (I): N 121.190 121.190 122.315 -1.125 RESID 23 (I): HA 3.657 3.657 3.838 -0.181 RESID 23 (I): C 179.040 179.040 177.972 1.068 RESID 23 (I): CA 62.260 62.260 63.124 -0.865 RESID 23 (I): CB 34.350 34.350 36.308 -1.958 RESID 23 (I): H 8.560 8.560 9.000 -0.440 RESID 24 (E): N 120.830 120.830 122.576 -1.746 RESID 24 (E): HA 3.917 3.917 3.907 0.010 RESID 24 (E): C 178.640 178.640 178.745 -0.105 RESID 24 (E): CA 60.220 60.220 60.139 0.081 RESID 24 (E): CB 28.280 28.280 29.503 -1.222 RESID 24 (E): H 9.760 9.760 7.965 1.795 RESID 25 (N): N 120.570 120.570 117.554 3.016 RESID 25 (N): HA 4.525 4.525 4.553 -0.028 RESID 25 (N): C 178.380 178.380 178.207 0.173 RESID 25 (N): CA 56.060 56.060 55.658 0.402 RESID 25 (N): CB 38.450 38.450 38.486 -0.036 RESID 25 (N): H 7.920 7.920 7.936 -0.016 RESID 26 (V): N 121.710 121.710 121.151 0.559 RESID 26 (V): HA 3.397 3.397 3.704 -0.307 RESID 26 (V): C 177.950 177.950 177.179 0.771 RESID 26 (V): CA 67.660 67.660 66.154 1.506 RESID 26 (V): CB 30.840 30.840 31.729 -0.889 RESID 26 (V): H 8.070 8.070 8.700 -0.630 RESID 27 (K): N 118.860 118.860 121.034 -2.174 RESID 27 (K): HA 4.580 4.580 4.142 0.438 RESID 27 (K): C 180.550 180.550 178.874 1.676 RESID 27 (K): CA 59.250 59.250 59.835 -0.585 RESID 27 (K): CB 33.730 33.730 32.185 1.545 RESID 27 (K): H 8.560 8.560 8.444 0.116 RESID 28 (A): N 123.440 123.440 122.154 1.286 RESID 28 (A): HA 4.160 4.160 4.192 -0.032 RESID 28 (A): C 180.300 180.300 179.022 1.278 RESID 28 (A): CA 55.370 55.370 54.866 0.504 RESID 28 (A): CB 17.710 17.710 18.585 -0.875 RESID 28 (A): H 8.060 8.060 8.355 -0.295 RESID 29 (K): N 119.940 119.940 119.692 0.248 RESID 29 (K): HA 4.207 4.207 4.088 0.118 RESID 29 (K): C 180.320 180.320 179.001 1.319 RESID 29 (K): CA 59.650 59.650 59.249 0.401 RESID 29 (K): CB 33.290 33.290 32.483 0.807 RESID 29 (K): H 7.850 7.850 7.687 0.163 RESID 30 (I): N 121.080 121.080 120.425 0.655 RESID 30 (I): HA 3.507 3.507 3.594 -0.087 RESID 30 (I): C 178.310 178.310 177.457 0.853 RESID 30 (I): CA 66.150 66.150 65.281 0.869 RESID 30 (I): CB 36.800 36.800 37.829 -1.029 RESID 30 (I): H 8.280 8.280 8.257 0.023 RESID 31 (Q): N 123.490 123.490 120.322 3.168 RESID 31 (Q): HA 3.829 3.829 3.896 -0.067 RESID 31 (Q): C 178.890 178.890 178.297 0.593 RESID 31 (Q): CA 60.000 60.000 59.312 0.688 RESID 31 (Q): CB 27.720 27.720 28.395 -0.675 RESID 31 (Q): H 8.580 8.580 8.209 0.371 RESID 32 (D): N 119.360 119.360 120.565 -1.205 RESID 32 (D): HA 4.354 4.354 4.339 0.015 RESID 32 (D): C 177.250 177.250 178.121 -0.871 RESID 32 (D): CA 57.190 57.190 57.041 0.149 RESID 32 (D): CB 40.580 40.580 40.822 -0.241 RESID 32 (D): H 8.010 8.010 8.378 -0.368 RESID 33 (K): N 115.130 115.130 117.314 -2.184 RESID 33 (K): HA 4.337 4.337 4.348 -0.011 RESID 33 (K): C 177.870 177.870 177.844 0.026 RESID 33 (K): CA 58.050 58.050 57.645 0.405 RESID 33 (K): CB 34.170 34.170 33.399 0.771 RESID 33 (K): H 7.430 7.430 7.634 -0.204 RESID 34 (E): N 113.870 113.870 114.540 -0.670 RESID 34 (E): HA 4.625 4.625 4.500 0.125 RESID 34 (E): C 177.840 177.840 177.269 0.571 RESID 34 (E): CA 55.170 55.170 56.178 -1.008 RESID 34 (E): CB 32.660 32.660 31.860 0.800 RESID 34 (E): H 8.740 8.740 8.148 0.592 RESID 35 (G): N 108.650 108.650 108.482 0.168 RESID 35 (G): C 173.960 173.960 174.332 -0.372 RESID 35 (G): CA 46.080 46.080 45.409 0.671 RESID 35 (G): H 8.530 8.530 8.117 0.413 RESID 36 (I): N 119.880 119.880 122.134 -2.254 RESID 36 (I): HA 4.445 4.445 4.332 0.113 RESID 36 (I): C 173.590 173.590 173.948 -0.358 RESID 36 (I): CA 57.750 57.750 58.056 -0.306 RESID 36 (I): CB 40.580 40.580 38.445 2.135 RESID 36 (I): H 6.150 6.150 7.764 -1.614 RESID 37 (P): HA 4.634 4.634 4.535 0.099 RESID 37 (P): C 176.940 176.940 176.007 0.933 RESID 37 (P): CA 61.660 61.660 61.678 -0.018 RESID 37 (P): CB 31.850 31.850 31.274 0.576 RESID 38 (P): HA 4.117 4.117 4.149 -0.032 RESID 38 (P): C 178.320 178.320 178.352 -0.032 RESID 38 (P): CA 66.260 66.260 65.570 0.690 RESID 38 (P): CB 32.890 32.890 31.880 1.010 RESID 39 (D): N 113.380 113.380 116.817 -3.437 RESID 39 (D): HA 4.430 4.430 4.406 0.024 RESID 39 (D): C 177.090 177.090 177.877 -0.787 RESID 39 (D): CA 55.640 55.640 57.087 -1.447 RESID 39 (D): CB 39.540 39.540 40.629 -1.089 RESID 39 (D): H 8.550 8.550 8.712 -0.162 RESID 40 (Q): N 116.780 116.780 118.383 -1.603 RESID 40 (Q): HA 4.464 4.464 4.177 0.287 RESID 40 (Q): C 175.380 175.380 175.858 -0.478 RESID 40 (Q): CA 55.640 55.640 57.032 -1.392 RESID 40 (Q): CB 30.140 30.140 29.178 0.962 RESID 40 (Q): H 7.820 7.820 8.121 -0.301 RESID 41 (Q): N 117.720 117.720 118.325 -0.605 RESID 41 (Q): HA 4.244 4.244 4.460 -0.216 RESID 41 (Q): C 176.300 176.300 175.512 0.788 RESID 41 (Q): CA 56.470 56.470 55.893 0.577 RESID 41 (Q): CB 31.650 31.650 29.628 2.022 RESID 41 (Q): H 7.480 7.480 7.298 0.182 RESID 42 (R): N 122.680 122.680 125.608 -2.928 RESID 42 (R): HA 4.500 4.500 4.631 -0.131 RESID 42 (R): C 174.050 174.050 174.318 -0.268 RESID 42 (R): CA 55.050 55.050 54.056 0.994 RESID 42 (R): CB 31.750 31.750 32.025 -0.275 RESID 42 (R): H 8.530 8.530 8.434 0.096 RESID 43 (L): N 124.040 124.040 126.863 -2.823 RESID 43 (L): C 175.290 175.290 175.655 -0.365 RESID 43 (L): CA 52.980 52.980 55.170 -2.190 RESID 43 (L): CB 45.790 45.790 43.349 2.441 RESID 43 (L): H 8.820 8.820 8.792 0.028 RESID 44 (I): N 121.920 121.920 121.962 -0.042 RESID 44 (I): HA 4.992 4.992 4.948 0.044 RESID 44 (I): C 176.060 176.060 174.300 1.760 RESID 44 (I): CA 58.980 58.980 60.249 -1.269 RESID 44 (I): CB 41.420 41.420 40.699 0.721 RESID 44 (I): H 9.030 9.030 8.813 0.217 RESID 45 (F): N 125.390 125.390 126.808 -1.418 RESID 45 (F): HA 5.045 5.045 4.942 0.103 RESID 45 (F): C 174.470 174.470 174.299 0.171 RESID 45 (F): CA 57.020 57.020 57.008 0.012 RESID 45 (F): CB 43.760 43.760 43.693 0.067 RESID 45 (F): H 8.830 8.830 8.877 -0.047 RESID 46 (A): N 132.200 132.200 129.490 2.710 RESID 46 (A): HA 3.690 3.690 3.679 0.011 RESID 46 (A): C 177.290 177.290 178.188 -0.898 RESID 46 (A): CA 52.540 52.540 52.441 0.099 RESID 46 (A): CB 16.570 16.570 16.869 -0.299 RESID 46 (A): H 8.810 8.810 8.543 0.267 RESID 47 (G): N 102.340 102.340 103.972 -1.632 RESID 47 (G): C 173.810 173.810 174.662 -0.852 RESID 47 (G): CA 45.350 45.350 45.123 0.227 RESID 47 (G): H 8.130 8.130 8.509 -0.379 RESID 48 (K): N 121.570 121.570 122.044 -0.474 RESID 48 (K): HA 4.622 4.622 4.562 0.060 RESID 48 (K): C 174.700 174.700 175.844 -1.144 RESID 48 (K): CA 54.550 54.550 55.208 -0.658 RESID 48 (K): CB 34.530 34.530 33.824 0.706 RESID 48 (K): H 7.980 7.980 7.825 0.155 RESID 49 (Q): N 122.410 122.410 121.770 0.640 RESID 49 (Q): HA 4.560 4.560 4.432 0.128 RESID 49 (Q): C 175.670 175.670 176.071 -0.401 RESID 49 (Q): CA 55.740 55.740 56.186 -0.446 RESID 49 (Q): CB 29.000 29.000 29.469 -0.469 RESID 49 (Q): H 8.600 8.600 8.505 0.095 RESID 50 (L): N 125.520 125.520 124.660 0.860 RESID 50 (L): HA 4.090 4.090 4.102 -0.012 RESID 50 (L): C 176.660 176.660 176.098 0.562 RESID 50 (L): CA 54.240 54.240 53.932 0.308 RESID 50 (L): CB 41.570 41.570 41.965 -0.395 RESID 50 (L): H 8.530 8.530 8.120 0.410 RESID 51 (E): N 122.940 122.940 123.629 -0.689 RESID 51 (E): HA 4.488 4.488 4.568 -0.080 RESID 51 (E): C 175.870 175.870 176.780 -0.910 RESID 51 (E): CA 55.960 55.960 54.733 1.228 RESID 51 (E): CB 31.570 31.570 32.423 -0.853 RESID 51 (E): H 8.400 8.400 8.482 -0.082 RESID 52 (D): N 120.030 120.030 126.979 -6.949 RESID 52 (D): HA 4.359 4.359 4.407 -0.048 RESID 52 (D): C 177.330 177.330 177.402 -0.072 RESID 52 (D): CA 56.960 56.960 57.578 -0.618 RESID 52 (D): CB 40.850 40.850 40.990 -0.140 RESID 52 (D): H 8.160 8.160 8.785 -0.625 RESID 53 (G): N 106.660 106.660 105.145 1.515 RESID 53 (G): C 174.870 174.870 174.322 0.548 RESID 53 (G): CA 45.170 45.170 44.993 0.177 RESID 53 (G): H 9.390 9.390 8.519 0.871 RESID 54 (R): N 119.050 119.050 120.351 -1.301 RESID 54 (R): HA 4.695 4.695 4.843 -0.148 RESID 54 (R): C 175.350 175.350 175.208 0.142 RESID 54 (R): CA 54.390 54.390 54.218 0.172 RESID 54 (R): CB 32.650 32.650 33.917 -1.267 RESID 54 (R): H 7.460 7.460 7.624 -0.164 RESID 55 (T): N 108.400 108.400 112.239 -3.839 RESID 55 (T): HA 5.240 5.240 5.037 0.203 RESID 55 (T): C 176.560 176.560 175.862 0.698 RESID 55 (T): CA 59.690 59.690 60.200 -0.510 RESID 55 (T): CB 72.260 72.260 70.752 1.508 RESID 55 (T): H 8.730 8.730 9.058 -0.328 RESID 56 (L): N 117.920 117.920 119.667 -1.747 RESID 56 (L): HA 4.060 4.060 4.201 -0.141 RESID 56 (L): C 180.810 180.810 179.006 1.804 RESID 56 (L): CA 58.710 58.710 57.828 0.882 RESID 56 (L): CB 40.370 40.370 41.498 -1.128 RESID 56 (L): H 8.140 8.140 8.410 -0.270 RESID 57 (S): N 113.330 113.330 115.789 -2.459 RESID 57 (S): HA 4.370 4.370 4.150 0.220 RESID 57 (S): C 178.310 178.310 176.980 1.330 RESID 57 (S): CA 61.080 61.080 61.858 -0.778 RESID 57 (S): CB 62.530 62.530 62.671 -0.141 RESID 57 (S): H 8.470 8.470 8.428 0.042 RESID 58 (D): N 124.190 124.190 120.834 3.356 RESID 58 (D): HA 4.296 4.296 4.318 -0.022 RESID 58 (D): C 177.400 177.400 177.002 0.398 RESID 58 (D): CA 57.180 57.180 56.381 0.799 RESID 58 (D): CB 40.100 40.100 40.308 -0.208 RESID 58 (D): H 7.930 7.930 7.898 0.032 RESID 59 (Y): N 115.510 115.510 115.572 -0.062 RESID 59 (Y): HA 4.670 4.670 4.724 -0.054 RESID 59 (Y): C 174.700 174.700 174.886 -0.186 RESID 59 (Y): CA 58.250 58.250 56.363 1.887 RESID 59 (Y): CB 40.070 40.070 38.827 1.243 RESID 59 (Y): H 7.250 7.250 7.290 -0.040 RESID 60 (N): N 115.900 115.900 118.333 -2.433 RESID 60 (N): HA 4.355 4.355 4.420 -0.065 RESID 60 (N): C 174.340 174.340 174.697 -0.357 RESID 60 (N): CA 54.120 54.120 54.279 -0.159 RESID 60 (N): CB 37.410 37.410 37.553 -0.143 RESID 60 (N): H 8.150 8.150 7.946 0.204 RESID 61 (I): N 118.600 118.600 119.929 -1.329 RESID 61 (I): HA 3.393 3.393 3.880 -0.487 RESID 61 (I): C 174.610 174.610 174.663 -0.053 RESID 61 (I): CA 62.420 62.420 62.368 0.052 RESID 61 (I): CB 36.740 36.740 37.792 -1.052 RESID 61 (I): H 7.250 7.250 7.904 -0.654 RESID 62 (Q): N 124.740 124.740 124.597 0.143 RESID 62 (Q): HA 4.506 4.506 4.729 -0.223 RESID 62 (Q): C 175.970 175.970 175.531 0.439 RESID 62 (Q): CA 53.660 53.660 53.503 0.157 RESID 62 (Q): CB 31.650 31.650 33.147 -1.497 RESID 62 (Q): H 7.610 7.610 8.165 -0.555 RESID 63 (K): N 120.300 120.300 122.793 -2.493 RESID 63 (K): HA 4.001 4.001 3.968 0.033 RESID 63 (K): C 175.810 175.810 177.179 -1.369 RESID 63 (K): CA 57.790 57.790 58.168 -0.378 RESID 63 (K): CB 32.650 32.650 32.440 0.210 RESID 63 (K): H 8.490 8.490 8.745 -0.255 RESID 64 (E): N 113.950 113.950 120.530 -6.580 RESID 64 (E): HA 3.465 3.465 4.020 -0.555 RESID 64 (E): C 175.250 175.250 175.800 -0.550 RESID 64 (E): CA 57.890 57.890 58.413 -0.523 RESID 64 (E): CB 25.900 25.900 29.255 -3.355 RESID 64 (E): H 9.280 9.280 8.974 0.306 RESID 65 (S): N 114.730 114.730 114.485 0.245 RESID 65 (S): HA 4.640 4.640 4.460 0.180 RESID 65 (S): C 172.160 172.160 174.182 -2.022 RESID 65 (S): CA 60.890 60.890 59.859 1.031 RESID 65 (S): CB 64.910 64.910 64.413 0.497 RESID 65 (S): H 7.670 7.670 7.747 -0.077 RESID 66 (T): N 117.110 117.110 117.465 -0.355 RESID 66 (T): HA 5.270 5.270 5.437 -0.167 RESID 66 (T): C 173.950 173.950 174.294 -0.344 RESID 66 (T): CA 62.340 62.340 61.885 0.455 RESID 66 (T): CB 70.080 70.080 70.299 -0.219 RESID 66 (T): H 8.730 8.730 8.362 0.368 RESID 67 (L): N 127.110 127.110 126.108 1.002 RESID 67 (L): HA 5.060 5.060 4.927 0.133 RESID 67 (L): C 175.770 175.770 174.827 0.943 RESID 67 (L): CA 53.900 53.900 54.087 -0.187 RESID 67 (L): CB 44.260 44.260 45.248 -0.988 RESID 67 (L): H 9.410 9.410 9.209 0.201 RESID 68 (H): N 118.380 118.380 122.168 -3.788 RESID 68 (H): HA 5.240 5.240 5.515 -0.275 RESID 68 (H): C 173.150 173.150 173.663 -0.513 RESID 68 (H): CA 55.000 55.000 53.901 1.099 RESID 68 (H): CB 30.530 30.530 31.601 -1.071 RESID 68 (H): H 9.230 9.230 8.519 0.711 RESID 69 (L): N 124.460 124.460 130.206 -5.746 RESID 69 (L): HA 5.190 5.190 4.885 0.305 RESID 69 (L): C 175.270 175.270 174.024 1.246 RESID 69 (L): CA 53.890 53.890 53.392 0.498 RESID 69 (L): CB 44.380 44.380 44.353 0.027 RESID 69 (L): H 8.340 8.340 8.953 -0.613 RESID 70 (V): N 126.940 126.940 126.555 0.385 RESID 70 (V): HA 4.350 4.350 4.211 0.139 RESID 70 (V): C 174.000 174.000 174.791 -0.791 RESID 70 (V): CA 60.800 60.800 60.950 -0.150 RESID 70 (V): CB 34.910 34.910 33.468 1.442 RESID 70 (V): H 9.200 9.200 8.977 0.223 RESID 71 (L): N 123.130 123.130 124.817 -1.687 RESID 71 (L): HA 5.060 5.060 4.581 0.479 RESID 71 (L): C 177.830 177.830 177.127 0.703 RESID 71 (L): CA 53.940 53.940 53.890 0.050 RESID 71 (L): CB 42.850 42.850 42.910 -0.060 RESID 71 (L): H 8.120 8.120 8.400 -0.280 RESID 72 (R): N 123.490 123.490 124.524 -1.034 RESID 72 (R): HA 4.301 4.301 4.409 -0.108 RESID 72 (R): C 175.350 175.350 175.316 0.034 RESID 72 (R): CA 55.610 55.610 55.855 -0.245 RESID 72 (R): CB 31.350 31.350 31.272 0.078 RESID 72 (R): H 8.580 8.580 8.502 0.078 N HA C CA CB H RESID 3 (I): -2.704 -0.546 -0.889 0.064 0.006 0.513 RESID 4 (F): -2.683 0.333 0.250 -0.959 -0.247 0.173 RESID 5 (V): -3.069 0.115 0.256 -1.009 0.899 -0.023 RESID 6 (K): -1.966 0.140 0.605 0.116 -0.386 -0.502 RESID 7 (T): -6.284 0.208 1.120 -2.463 0.851 -0.187 RESID 8 (L): -1.223 -0.164 1.811 0.456 -0.468 0.513 RESID 9 (T): -2.183 0.019 -0.069 0.081 0.491 -0.104 RESID 10 (G): -1.676 ----- 0.224 0.564 ----- 0.002 RESID 11 (K): -0.253 -0.216 0.379 0.987 -0.348 -0.718 RESID 12 (T): -1.462 -0.095 -0.383 0.496 0.225 0.184 RESID 13 (I): 4.117 -0.208 1.076 0.219 0.442 0.313 RESID 14 (T): -0.626 0.034 -0.074 0.532 -0.361 0.479 RESID 15 (L): -1.388 0.141 -0.110 -0.667 1.558 -0.186 RESID 16 (E): 0.081 -0.377 0.593 0.287 -1.045 -0.249 RESID 17 (V): -2.463 0.090 -0.651 -1.088 1.742 0.608 RESID 18 (E): -1.025 0.283 0.511 -0.126 -0.931 0.132 RESID 19 (P): ----- -0.177 -1.683 0.948 0.068 ----- RESID 20 (S): -7.365 0.023 0.038 -0.707 0.348 -0.979 RESID 21 (D): -0.864 -0.085 1.137 1.675 -1.561 0.381 RESID 22 (T): -4.158 0.029 0.478 -1.079 -0.143 -0.253 RESID 23 (I): -1.125 -0.181 1.068 -0.865 -1.958 -0.440 RESID 24 (E): -1.746 0.010 -0.105 0.081 -1.222 1.795 RESID 25 (N): 3.016 -0.028 0.173 0.402 -0.036 -0.016 RESID 26 (V): 0.559 -0.307 0.771 1.506 -0.889 -0.630 RESID 27 (K): -2.174 0.438 1.676 -0.585 1.545 0.116 RESID 28 (A): 1.286 -0.032 1.278 0.504 -0.875 -0.295 RESID 29 (K): 0.248 0.118 1.319 0.401 0.807 0.163 RESID 30 (I): 0.655 -0.087 0.853 0.869 -1.029 0.023 RESID 31 (Q): 3.168 -0.067 0.593 0.688 -0.675 0.371 RESID 32 (D): -1.205 0.015 -0.871 0.149 -0.241 -0.368 RESID 33 (K): -2.184 -0.011 0.026 0.405 0.771 -0.204 RESID 34 (E): -0.670 0.125 0.571 -1.008 0.800 0.592 RESID 35 (G): 0.168 ----- -0.372 0.671 ----- 0.413 RESID 36 (I): -2.254 0.113 -0.358 -0.306 2.135 -1.614 RESID 37 (P): ----- 0.099 0.933 -0.018 0.576 ----- RESID 38 (P): ----- -0.032 -0.032 0.690 1.010 ----- RESID 39 (D): -3.437 0.024 -0.787 -1.447 -1.089 -0.162 RESID 40 (Q): -1.603 0.287 -0.478 -1.392 0.962 -0.301 RESID 41 (Q): -0.605 -0.216 0.788 0.577 2.022 0.182 RESID 42 (R): -2.928 -0.131 -0.268 0.994 -0.275 0.096 RESID 43 (L): -2.823 ----- -0.365 -2.190 2.441 0.028 RESID 44 (I): -0.042 0.044 1.760 -1.269 0.721 0.217 RESID 45 (F): -1.418 0.103 0.171 0.012 0.067 -0.047 RESID 46 (A): 2.710 0.011 -0.898 0.099 -0.299 0.267 RESID 47 (G): -1.632 ----- -0.852 0.227 ----- -0.379 RESID 48 (K): -0.474 0.060 -1.144 -0.658 0.706 0.155 RESID 49 (Q): 0.640 0.128 -0.401 -0.446 -0.469 0.095 RESID 50 (L): 0.860 -0.012 0.562 0.308 -0.395 0.410 RESID 51 (E): -0.689 -0.080 -0.910 1.228 -0.853 -0.082 RESID 52 (D): -6.949 -0.048 -0.072 -0.618 -0.140 -0.625 RESID 53 (G): 1.515 ----- 0.548 0.177 ----- 0.871 RESID 54 (R): -1.301 -0.148 0.142 0.172 -1.267 -0.164 RESID 55 (T): -3.839 0.203 0.698 -0.510 1.508 -0.328 RESID 56 (L): -1.747 -0.141 1.804 0.882 -1.128 -0.270 RESID 57 (S): -2.459 0.220 1.330 -0.778 -0.141 0.042 RESID 58 (D): 3.356 -0.022 0.398 0.799 -0.208 0.032 RESID 59 (Y): -0.062 -0.054 -0.186 1.887 1.243 -0.040 RESID 60 (N): -2.433 -0.065 -0.357 -0.159 -0.143 0.204 RESID 61 (I): -1.329 -0.487 -0.053 0.052 -1.052 -0.654 RESID 62 (Q): 0.143 -0.223 0.439 0.157 -1.497 -0.555 RESID 63 (K): -2.493 0.033 -1.369 -0.378 0.210 -0.255 RESID 64 (E): -6.580 -0.555 -0.550 -0.523 -3.355 0.306 RESID 65 (S): 0.245 0.180 -2.022 1.031 0.497 -0.077 RESID 66 (T): -0.355 -0.167 -0.344 0.455 -0.219 0.368 RESID 67 (L): 1.002 0.133 0.943 -0.187 -0.988 0.201 RESID 68 (H): -3.788 -0.275 -0.513 1.099 -1.071 0.711 RESID 69 (L): -5.746 0.305 1.246 0.498 0.027 -0.613 RESID 70 (V): 0.385 0.139 -0.791 -0.150 1.442 0.223 RESID 71 (L): -1.687 0.479 0.703 0.050 -0.060 -0.280 RESID 72 (R): -1.034 -0.108 0.034 -0.245 0.078 0.078 DATA CS_STAT_INFO N RMS: 2.619 ppm Count: 68 Average Difference: 1.296 +/- 2.293 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 74 Average Difference: -0.019 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.843 ppm Count: 71 Average Difference: -0.173 +/- 0.831 ppm DATA CS_STAT_INFO CA RMS: 0.827 ppm Count: 71 Average Difference: -0.031 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 1.035 ppm Count: 67 Average Difference: 0.014 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 68 Average Difference: -0.001 +/- 0.474 ppm ############################################################################ For conformer 197: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.814 1.406 RESID 2 (Q): HA 5.249 5.249 5.367 -0.118 RESID 2 (Q): C 175.920 175.920 174.531 1.389 RESID 2 (Q): CA 55.080 55.080 54.579 0.501 RESID 2 (Q): CB 30.760 30.760 30.617 0.143 RESID 2 (Q): H 8.900 8.900 8.304 0.596 RESID 3 (I): N 115.340 115.340 118.176 -2.836 RESID 3 (I): HA 4.213 4.213 4.407 -0.194 RESID 3 (I): C 172.450 172.450 173.014 -0.564 RESID 3 (I): CA 59.570 59.570 60.227 -0.657 RESID 3 (I): CB 42.210 42.210 41.301 0.909 RESID 3 (I): H 8.320 8.320 8.504 -0.184 RESID 4 (F): N 118.110 118.110 123.558 -5.448 RESID 4 (F): HA 5.630 5.630 5.457 0.173 RESID 4 (F): C 175.320 175.320 175.484 -0.164 RESID 4 (F): CA 55.210 55.210 55.420 -0.210 RESID 4 (F): CB 41.480 41.480 41.499 -0.020 RESID 4 (F): H 8.610 8.610 8.611 -0.001 RESID 5 (V): N 121.000 121.000 121.435 -0.435 RESID 5 (V): HA 4.725 4.725 4.828 -0.103 RESID 5 (V): C 174.870 174.870 174.767 0.103 RESID 5 (V): CA 60.620 60.620 61.080 -0.460 RESID 5 (V): CB 34.230 34.230 33.344 0.886 RESID 5 (V): H 9.300 9.300 9.201 0.099 RESID 6 (K): N 127.520 127.520 129.197 -1.677 RESID 6 (K): HA 5.367 5.367 5.372 -0.005 RESID 6 (K): C 177.140 177.140 175.833 1.307 RESID 6 (K): CA 54.520 54.520 53.688 0.832 RESID 6 (K): CB 35.050 35.050 35.979 -0.929 RESID 6 (K): H 8.820 8.820 9.141 -0.321 RESID 7 (T): N 115.400 115.400 114.992 0.408 RESID 7 (T): HA 4.970 4.970 4.926 0.044 RESID 7 (T): C 176.910 176.910 176.257 0.653 RESID 7 (T): CA 60.470 60.470 59.639 0.831 RESID 7 (T): CB 70.630 70.630 71.156 -0.526 RESID 7 (T): H 8.730 8.730 8.766 -0.036 RESID 8 (L): N 121.330 121.330 121.336 -0.006 RESID 8 (L): HA 4.310 4.310 4.314 -0.004 RESID 8 (L): C 178.800 178.800 177.707 1.093 RESID 8 (L): CA 57.580 57.580 57.226 0.354 RESID 8 (L): CB 41.970 41.970 42.011 -0.041 RESID 8 (L): H 9.100 9.100 8.705 0.395 RESID 9 (T): N 105.590 105.590 110.294 -4.704 RESID 9 (T): HA 4.428 4.428 4.298 0.130 RESID 9 (T): C 175.520 175.520 175.527 -0.007 RESID 9 (T): CA 61.400 61.400 62.004 -0.604 RESID 9 (T): CB 69.140 69.140 69.224 -0.084 RESID 9 (T): H 7.630 7.630 7.678 -0.048 RESID 10 (G): N 108.890 108.890 110.977 -2.087 RESID 10 (G): C 174.070 174.070 173.319 0.751 RESID 10 (G): CA 45.460 45.460 44.947 0.513 RESID 10 (G): H 7.810 7.810 7.870 -0.060 RESID 11 (K): N 121.600 121.600 121.829 -0.229 RESID 11 (K): HA 4.361 4.361 4.268 0.093 RESID 11 (K): C 175.940 175.940 175.295 0.645 RESID 11 (K): CA 56.280 56.280 56.708 -0.428 RESID 11 (K): CB 33.200 33.200 33.537 -0.337 RESID 11 (K): H 7.280 7.280 7.812 -0.532 RESID 12 (T): N 120.440 120.440 119.965 0.475 RESID 12 (T): HA 5.046 5.046 5.193 -0.147 RESID 12 (T): C 174.320 174.320 174.454 -0.134 RESID 12 (T): CA 62.390 62.390 61.739 0.651 RESID 12 (T): CB 69.910 69.910 70.271 -0.361 RESID 12 (T): H 8.650 8.650 8.289 0.361 RESID 13 (I): N 127.110 127.110 125.569 1.541 RESID 13 (I): HA 4.544 4.544 4.614 -0.070 RESID 13 (I): C 175.220 175.220 175.180 0.040 RESID 13 (I): CA 59.980 59.980 60.281 -0.301 RESID 13 (I): CB 40.950 40.950 42.083 -1.133 RESID 13 (I): H 9.450 9.450 9.096 0.354 RESID 14 (T): N 121.520 121.520 123.274 -1.754 RESID 14 (T): HA 4.964 4.964 4.618 0.346 RESID 14 (T): C 173.790 173.790 173.548 0.242 RESID 14 (T): CA 61.940 61.940 62.351 -0.411 RESID 14 (T): CB 69.650 69.650 69.505 0.145 RESID 14 (T): H 8.710 8.710 8.468 0.242 RESID 15 (L): N 124.800 124.800 126.465 -1.665 RESID 15 (L): HA 4.780 4.780 4.842 -0.062 RESID 15 (L): C 174.670 174.670 174.584 0.086 RESID 15 (L): CA 52.830 52.830 53.412 -0.582 RESID 15 (L): CB 47.070 47.070 46.037 1.033 RESID 15 (L): H 8.710 8.710 8.842 -0.132 RESID 16 (E): N 122.160 122.160 122.890 -0.730 RESID 16 (E): HA 4.917 4.917 5.285 -0.367 RESID 16 (E): C 175.860 175.860 175.467 0.393 RESID 16 (E): CA 54.820 54.820 55.085 -0.265 RESID 16 (E): CB 29.450 29.450 31.570 -2.120 RESID 16 (E): H 8.140 8.140 8.604 -0.464 RESID 17 (V): N 117.210 117.210 120.451 -3.241 RESID 17 (V): HA 4.714 4.714 4.680 0.034 RESID 17 (V): C 174.160 174.160 174.825 -0.665 RESID 17 (V): CA 58.430 58.430 59.004 -0.574 RESID 17 (V): CB 36.400 36.400 34.938 1.462 RESID 17 (V): H 8.900 8.900 8.976 -0.076 RESID 18 (E): N 118.990 118.990 123.300 -4.310 RESID 18 (E): HA 5.079 5.079 4.773 0.306 RESID 18 (E): C 176.160 176.160 175.645 0.515 RESID 18 (E): CA 52.720 52.720 52.785 -0.065 RESID 18 (E): CB 30.310 30.310 30.391 -0.081 RESID 18 (E): H 8.640 8.640 8.624 0.016 RESID 19 (P): HA 4.141 4.141 4.330 -0.189 RESID 19 (P): C 175.310 175.310 178.018 -2.708 RESID 19 (P): CA 65.470 65.470 65.163 0.307 RESID 19 (P): CB 31.950 31.950 31.997 -0.047 RESID 20 (S): N 103.400 103.400 113.091 -9.691 RESID 20 (S): HA 4.370 4.370 4.281 0.089 RESID 20 (S): C 174.660 174.660 174.228 0.432 RESID 20 (S): CA 57.400 57.400 59.576 -2.176 RESID 20 (S): CB 63.370 63.370 62.669 0.701 RESID 20 (S): H 7.040 7.040 8.163 -1.123 RESID 21 (D): N 123.480 123.480 121.493 1.987 RESID 21 (D): HA 4.695 4.695 4.769 -0.074 RESID 21 (D): C 176.360 176.360 175.794 0.566 RESID 21 (D): CA 55.700 55.700 54.458 1.242 RESID 21 (D): CB 40.800 40.800 41.828 -1.028 RESID 21 (D): H 8.030 8.030 7.427 0.603 RESID 22 (T): N 108.800 108.800 112.492 -3.692 RESID 22 (T): HA 4.920 4.920 4.557 0.363 RESID 22 (T): C 176.750 176.750 175.892 0.858 RESID 22 (T): CA 59.690 59.690 61.752 -2.062 RESID 22 (T): CB 71.200 71.200 70.700 0.500 RESID 22 (T): H 7.900 7.900 8.230 -0.330 RESID 23 (I): N 121.190 121.190 122.258 -1.068 RESID 23 (I): HA 3.657 3.657 3.883 -0.226 RESID 23 (I): C 179.040 179.040 177.644 1.396 RESID 23 (I): CA 62.260 62.260 62.370 -0.110 RESID 23 (I): CB 34.350 34.350 36.245 -1.895 RESID 23 (I): H 8.560 8.560 8.769 -0.209 RESID 24 (E): N 120.830 120.830 121.905 -1.075 RESID 24 (E): HA 3.917 3.917 3.892 0.025 RESID 24 (E): C 178.640 178.640 178.234 0.406 RESID 24 (E): CA 60.220 60.220 60.128 0.092 RESID 24 (E): CB 28.280 28.280 29.532 -1.252 RESID 24 (E): H 9.760 9.760 8.202 1.558 RESID 25 (N): N 120.570 120.570 118.234 2.336 RESID 25 (N): HA 4.525 4.525 4.472 0.053 RESID 25 (N): C 178.380 178.380 177.856 0.524 RESID 25 (N): CA 56.060 56.060 56.245 -0.185 RESID 25 (N): CB 38.450 38.450 38.696 -0.246 RESID 25 (N): H 7.920 7.920 7.732 0.188 RESID 26 (V): N 121.710 121.710 120.493 1.217 RESID 26 (V): HA 3.397 3.397 3.542 -0.145 RESID 26 (V): C 177.950 177.950 177.833 0.117 RESID 26 (V): CA 67.660 67.660 66.647 1.013 RESID 26 (V): CB 30.840 30.840 31.632 -0.792 RESID 26 (V): H 8.070 8.070 7.945 0.125 RESID 27 (K): N 118.860 118.860 120.199 -1.339 RESID 27 (K): HA 4.580 4.580 4.195 0.385 RESID 27 (K): C 180.550 180.550 179.157 1.393 RESID 27 (K): CA 59.250 59.250 59.682 -0.432 RESID 27 (K): CB 33.730 33.730 32.271 1.459 RESID 27 (K): H 8.560 8.560 8.210 0.350 RESID 28 (A): N 123.440 123.440 121.629 1.811 RESID 28 (A): HA 4.160 4.160 3.997 0.163 RESID 28 (A): C 180.300 180.300 179.135 1.165 RESID 28 (A): CA 55.370 55.370 55.114 0.256 RESID 28 (A): CB 17.710 17.710 18.336 -0.626 RESID 28 (A): H 8.060 8.060 8.200 -0.140 RESID 29 (K): N 119.940 119.940 119.091 0.849 RESID 29 (K): HA 4.207 4.207 4.050 0.157 RESID 29 (K): C 180.320 180.320 179.244 1.076 RESID 29 (K): CA 59.650 59.650 59.280 0.370 RESID 29 (K): CB 33.290 33.290 32.393 0.897 RESID 29 (K): H 7.850 7.850 8.023 -0.173 RESID 30 (I): N 121.080 121.080 120.714 0.366 RESID 30 (I): HA 3.507 3.507 3.651 -0.144 RESID 30 (I): C 178.310 178.310 177.125 1.185 RESID 30 (I): CA 66.150 66.150 65.184 0.966 RESID 30 (I): CB 36.800 36.800 37.775 -0.975 RESID 30 (I): H 8.280 8.280 8.100 0.180 RESID 31 (Q): N 123.490 123.490 121.141 2.349 RESID 31 (Q): HA 3.829 3.829 4.003 -0.174 RESID 31 (Q): C 178.890 178.890 178.245 0.645 RESID 31 (Q): CA 60.000 60.000 59.331 0.669 RESID 31 (Q): CB 27.720 27.720 28.459 -0.739 RESID 31 (Q): H 8.580 8.580 8.105 0.475 RESID 32 (D): N 119.360 119.360 119.704 -0.344 RESID 32 (D): HA 4.354 4.354 4.330 0.024 RESID 32 (D): C 177.250 177.250 178.031 -0.781 RESID 32 (D): CA 57.190 57.190 57.231 -0.041 RESID 32 (D): CB 40.580 40.580 40.735 -0.155 RESID 32 (D): H 8.010 8.010 7.956 0.054 RESID 33 (K): N 115.130 115.130 116.839 -1.709 RESID 33 (K): HA 4.337 4.337 4.284 0.053 RESID 33 (K): C 177.870 177.870 177.926 -0.056 RESID 33 (K): CA 58.050 58.050 57.916 0.134 RESID 33 (K): CB 34.170 34.170 33.206 0.964 RESID 33 (K): H 7.430 7.430 7.510 -0.080 RESID 34 (E): N 113.870 113.870 113.925 -0.055 RESID 34 (E): HA 4.625 4.625 4.540 0.085 RESID 34 (E): C 177.840 177.840 176.823 1.017 RESID 34 (E): CA 55.170 55.170 55.844 -0.674 RESID 34 (E): CB 32.660 32.660 32.202 0.458 RESID 34 (E): H 8.740 8.740 8.176 0.564 RESID 35 (G): N 108.650 108.650 109.556 -0.906 RESID 35 (G): C 173.960 173.960 174.252 -0.292 RESID 35 (G): CA 46.080 46.080 45.777 0.303 RESID 35 (G): H 8.530 8.530 8.294 0.236 RESID 36 (I): N 119.880 119.880 120.749 -0.869 RESID 36 (I): HA 4.445 4.445 4.301 0.144 RESID 36 (I): C 173.590 173.590 174.168 -0.578 RESID 36 (I): CA 57.750 57.750 56.690 1.060 RESID 36 (I): CB 40.580 40.580 36.928 3.652 RESID 36 (I): H 6.150 6.150 7.613 -1.463 RESID 37 (P): HA 4.634 4.634 4.645 -0.011 RESID 37 (P): C 176.940 176.940 176.247 0.693 RESID 37 (P): CA 61.660 61.660 62.240 -0.580 RESID 37 (P): CB 31.850 31.850 31.515 0.335 RESID 38 (P): HA 4.117 4.117 4.081 0.036 RESID 38 (P): C 178.320 178.320 178.120 0.200 RESID 38 (P): CA 66.260 66.260 65.907 0.353 RESID 38 (P): CB 32.890 32.890 31.783 1.107 RESID 39 (D): N 113.380 113.380 115.927 -2.547 RESID 39 (D): HA 4.430 4.430 4.343 0.087 RESID 39 (D): C 177.090 177.090 177.312 -0.222 RESID 39 (D): CA 55.640 55.640 56.449 -0.809 RESID 39 (D): CB 39.540 39.540 40.231 -0.691 RESID 39 (D): H 8.550 8.550 8.729 -0.179 RESID 40 (Q): N 116.780 116.780 116.196 0.584 RESID 40 (Q): HA 4.464 4.464 4.348 0.116 RESID 40 (Q): C 175.380 175.380 175.117 0.263 RESID 40 (Q): CA 55.640 55.640 56.047 -0.407 RESID 40 (Q): CB 30.140 30.140 29.404 0.736 RESID 40 (Q): H 7.820 7.820 7.938 -0.118 RESID 41 (Q): N 117.720 117.720 119.241 -1.521 RESID 41 (Q): HA 4.244 4.244 4.635 -0.391 RESID 41 (Q): C 176.300 176.300 174.743 1.557 RESID 41 (Q): CA 56.470 56.470 55.324 1.146 RESID 41 (Q): CB 31.650 31.650 30.442 1.208 RESID 41 (Q): H 7.480 7.480 7.213 0.267 RESID 42 (R): N 122.680 122.680 124.006 -1.326 RESID 42 (R): HA 4.500 4.500 4.644 -0.144 RESID 42 (R): C 174.050 174.050 174.739 -0.689 RESID 42 (R): CA 55.050 55.050 54.744 0.306 RESID 42 (R): CB 31.750 31.750 32.153 -0.403 RESID 42 (R): H 8.530 8.530 8.709 -0.179 RESID 43 (L): N 124.040 124.040 126.211 -2.171 RESID 43 (L): C 175.290 175.290 175.944 -0.654 RESID 43 (L): CA 52.980 52.980 53.991 -1.011 RESID 43 (L): CB 45.790 45.790 43.218 2.572 RESID 43 (L): H 8.820 8.820 8.876 -0.056 RESID 44 (I): N 121.920 121.920 122.398 -0.478 RESID 44 (I): HA 4.992 4.992 4.786 0.206 RESID 44 (I): C 176.060 176.060 174.241 1.819 RESID 44 (I): CA 58.980 58.980 60.367 -1.387 RESID 44 (I): CB 41.420 41.420 41.648 -0.228 RESID 44 (I): H 9.030 9.030 9.211 -0.181 RESID 45 (F): N 125.390 125.390 126.925 -1.535 RESID 45 (F): HA 5.045 5.045 5.011 0.034 RESID 45 (F): C 174.470 174.470 174.303 0.167 RESID 45 (F): CA 57.020 57.020 57.271 -0.251 RESID 45 (F): CB 43.760 43.760 42.751 1.010 RESID 45 (F): H 8.830 8.830 9.080 -0.250 RESID 46 (A): N 132.200 132.200 131.321 0.879 RESID 46 (A): HA 3.690 3.690 3.628 0.062 RESID 46 (A): C 177.290 177.290 177.026 0.264 RESID 46 (A): CA 52.540 52.540 52.611 -0.071 RESID 46 (A): CB 16.570 16.570 17.087 -0.517 RESID 46 (A): H 8.810 8.810 8.766 0.044 RESID 47 (G): N 102.340 102.340 105.012 -2.672 RESID 47 (G): C 173.810 173.810 174.765 -0.955 RESID 47 (G): CA 45.350 45.350 45.454 -0.104 RESID 47 (G): H 8.130 8.130 8.530 -0.400 RESID 48 (K): N 121.570 121.570 121.626 -0.056 RESID 48 (K): HA 4.622 4.622 4.514 0.108 RESID 48 (K): C 174.700 174.700 175.340 -0.640 RESID 48 (K): CA 54.550 54.550 55.366 -0.816 RESID 48 (K): CB 34.530 34.530 34.206 0.324 RESID 48 (K): H 7.980 7.980 7.454 0.526 RESID 49 (Q): N 122.410 122.410 122.664 -0.254 RESID 49 (Q): HA 4.560 4.560 4.689 -0.129 RESID 49 (Q): C 175.670 175.670 176.006 -0.336 RESID 49 (Q): CA 55.740 55.740 55.667 0.073 RESID 49 (Q): CB 29.000 29.000 29.468 -0.468 RESID 49 (Q): H 8.600 8.600 8.478 0.122 RESID 50 (L): N 125.520 125.520 127.588 -2.068 RESID 50 (L): HA 4.090 4.090 4.226 -0.136 RESID 50 (L): C 176.660 176.660 176.640 0.020 RESID 50 (L): CA 54.240 54.240 54.496 -0.256 RESID 50 (L): CB 41.570 41.570 42.314 -0.744 RESID 50 (L): H 8.530 8.530 8.047 0.483 RESID 51 (E): N 122.940 122.940 123.200 -0.260 RESID 51 (E): HA 4.488 4.488 4.415 0.073 RESID 51 (E): C 175.870 175.870 177.057 -1.187 RESID 51 (E): CA 55.960 55.960 55.923 0.037 RESID 51 (E): CB 31.570 31.570 31.009 0.561 RESID 51 (E): H 8.400 8.400 8.560 -0.160 RESID 52 (D): N 120.030 120.030 127.617 -7.587 RESID 52 (D): HA 4.359 4.359 4.423 -0.064 RESID 52 (D): C 177.330 177.330 177.480 -0.150 RESID 52 (D): CA 56.960 56.960 57.170 -0.210 RESID 52 (D): CB 40.850 40.850 40.577 0.273 RESID 52 (D): H 8.160 8.160 8.851 -0.691 RESID 53 (G): N 106.660 106.660 104.924 1.736 RESID 53 (G): C 174.870 174.870 174.548 0.322 RESID 53 (G): CA 45.170 45.170 44.967 0.203 RESID 53 (G): H 9.390 9.390 8.502 0.888 RESID 54 (R): N 119.050 119.050 119.203 -0.153 RESID 54 (R): HA 4.695 4.695 4.607 0.088 RESID 54 (R): C 175.350 175.350 174.678 0.672 RESID 54 (R): CA 54.390 54.390 54.363 0.027 RESID 54 (R): CB 32.650 32.650 33.041 -0.391 RESID 54 (R): H 7.460 7.460 7.384 0.076 RESID 55 (T): N 108.400 108.400 113.053 -4.653 RESID 55 (T): HA 5.240 5.240 5.126 0.114 RESID 55 (T): C 176.560 176.560 175.789 0.771 RESID 55 (T): CA 59.690 59.690 60.325 -0.635 RESID 55 (T): CB 72.260 72.260 70.661 1.599 RESID 55 (T): H 8.730 8.730 7.946 0.784 RESID 56 (L): N 117.920 117.920 123.163 -5.243 RESID 56 (L): HA 4.060 4.060 3.903 0.157 RESID 56 (L): C 180.810 180.810 178.923 1.887 RESID 56 (L): CA 58.710 58.710 59.052 -0.342 RESID 56 (L): CB 40.370 40.370 40.976 -0.606 RESID 56 (L): H 8.140 8.140 8.612 -0.472 RESID 57 (S): N 113.330 113.330 114.071 -0.741 RESID 57 (S): HA 4.370 4.370 4.040 0.330 RESID 57 (S): C 178.310 178.310 176.800 1.510 RESID 57 (S): CA 61.080 61.080 62.266 -1.186 RESID 57 (S): CB 62.530 62.530 62.625 -0.095 RESID 57 (S): H 8.470 8.470 8.014 0.456 RESID 58 (D): N 124.190 124.190 121.424 2.766 RESID 58 (D): HA 4.296 4.296 4.307 -0.011 RESID 58 (D): C 177.400 177.400 177.460 -0.060 RESID 58 (D): CA 57.180 57.180 56.518 0.662 RESID 58 (D): CB 40.100 40.100 40.682 -0.582 RESID 58 (D): H 7.930 7.930 7.420 0.510 RESID 59 (Y): N 115.510 115.510 116.058 -0.548 RESID 59 (Y): HA 4.670 4.670 4.677 -0.007 RESID 59 (Y): C 174.700 174.700 174.846 -0.146 RESID 59 (Y): CA 58.250 58.250 57.054 1.196 RESID 59 (Y): CB 40.070 40.070 37.628 2.442 RESID 59 (Y): H 7.250 7.250 7.436 -0.186 RESID 60 (N): N 115.900 115.900 116.882 -0.982 RESID 60 (N): HA 4.355 4.355 4.398 -0.043 RESID 60 (N): C 174.340 174.340 174.835 -0.495 RESID 60 (N): CA 54.120 54.120 54.069 0.051 RESID 60 (N): CB 37.410 37.410 37.579 -0.169 RESID 60 (N): H 8.150 8.150 7.656 0.494 RESID 61 (I): N 118.600 118.600 119.394 -0.794 RESID 61 (I): HA 3.393 3.393 3.763 -0.370 RESID 61 (I): C 174.610 174.610 175.061 -0.451 RESID 61 (I): CA 62.420 62.420 62.203 0.217 RESID 61 (I): CB 36.740 36.740 37.630 -0.890 RESID 61 (I): H 7.250 7.250 8.195 -0.945 RESID 62 (Q): N 124.740 124.740 125.439 -0.699 RESID 62 (Q): HA 4.506 4.506 4.854 -0.348 RESID 62 (Q): C 175.970 175.970 175.665 0.305 RESID 62 (Q): CA 53.660 53.660 53.186 0.474 RESID 62 (Q): CB 31.650 31.650 32.356 -0.706 RESID 62 (Q): H 7.610 7.610 7.963 -0.353 RESID 63 (K): N 120.300 120.300 121.333 -1.033 RESID 63 (K): HA 4.001 4.001 4.114 -0.113 RESID 63 (K): C 175.810 175.810 177.168 -1.358 RESID 63 (K): CA 57.790 57.790 57.908 -0.118 RESID 63 (K): CB 32.650 32.650 32.145 0.505 RESID 63 (K): H 8.490 8.490 8.667 -0.177 RESID 64 (E): N 113.950 113.950 119.345 -5.395 RESID 64 (E): HA 3.465 3.465 3.733 -0.268 RESID 64 (E): C 175.250 175.250 176.172 -0.922 RESID 64 (E): CA 57.890 57.890 57.629 0.261 RESID 64 (E): CB 25.900 25.900 29.086 -3.186 RESID 64 (E): H 9.280 9.280 8.839 0.441 RESID 65 (S): N 114.730 114.730 115.053 -0.323 RESID 65 (S): HA 4.640 4.640 4.491 0.149 RESID 65 (S): C 172.160 172.160 173.552 -1.392 RESID 65 (S): CA 60.890 60.890 60.842 0.048 RESID 65 (S): CB 64.910 64.910 64.067 0.843 RESID 65 (S): H 7.670 7.670 7.497 0.173 RESID 66 (T): N 117.110 117.110 120.794 -3.684 RESID 66 (T): HA 5.270 5.270 5.091 0.179 RESID 66 (T): C 173.950 173.950 174.292 -0.342 RESID 66 (T): CA 62.340 62.340 62.039 0.301 RESID 66 (T): CB 70.080 70.080 69.984 0.096 RESID 66 (T): H 8.730 8.730 8.550 0.180 RESID 67 (L): N 127.110 127.110 126.740 0.370 RESID 67 (L): HA 5.060 5.060 4.766 0.294 RESID 67 (L): C 175.770 175.770 175.596 0.174 RESID 67 (L): CA 53.900 53.900 53.671 0.229 RESID 67 (L): CB 44.260 44.260 44.558 -0.298 RESID 67 (L): H 9.410 9.410 8.743 0.667 RESID 68 (H): N 118.380 118.380 119.908 -1.528 RESID 68 (H): HA 5.240 5.240 5.398 -0.158 RESID 68 (H): C 173.150 173.150 174.037 -0.887 RESID 68 (H): CA 55.000 55.000 54.979 0.021 RESID 68 (H): CB 30.530 30.530 32.008 -1.478 RESID 68 (H): H 9.230 9.230 8.996 0.234 RESID 69 (L): N 124.460 124.460 127.315 -2.855 RESID 69 (L): HA 5.190 5.190 5.460 -0.270 RESID 69 (L): C 175.270 175.270 174.356 0.914 RESID 69 (L): CA 53.890 53.890 53.286 0.604 RESID 69 (L): CB 44.380 44.380 44.417 -0.037 RESID 69 (L): H 8.340 8.340 8.513 -0.173 RESID 70 (V): N 126.940 126.940 125.529 1.411 RESID 70 (V): HA 4.350 4.350 4.434 -0.084 RESID 70 (V): C 174.000 174.000 174.185 -0.185 RESID 70 (V): CA 60.800 60.800 60.851 -0.051 RESID 70 (V): CB 34.910 34.910 34.180 0.730 RESID 70 (V): H 9.200 9.200 9.103 0.097 RESID 71 (L): N 123.130 123.130 126.902 -3.772 RESID 71 (L): HA 5.060 5.060 4.979 0.081 RESID 71 (L): C 177.830 177.830 175.929 1.901 RESID 71 (L): CA 53.940 53.940 53.085 0.855 RESID 71 (L): CB 42.850 42.850 44.431 -1.581 RESID 71 (L): H 8.120 8.120 8.373 -0.253 RESID 72 (R): N 123.490 123.490 125.606 -2.116 RESID 72 (R): HA 4.301 4.301 4.403 -0.102 RESID 72 (R): C 175.350 175.350 175.614 -0.264 RESID 72 (R): CA 55.610 55.610 56.403 -0.793 RESID 72 (R): CB 31.350 31.350 30.888 0.462 RESID 72 (R): H 8.580 8.580 8.311 0.269 N HA C CA CB H RESID 3 (I): -2.836 -0.194 -0.564 -0.657 0.909 -0.184 RESID 4 (F): -5.448 0.173 -0.164 -0.210 -0.020 -0.001 RESID 5 (V): -0.435 -0.103 0.103 -0.460 0.886 0.099 RESID 6 (K): -1.677 -0.005 1.307 0.832 -0.929 -0.321 RESID 7 (T): 0.408 0.044 0.653 0.831 -0.526 -0.036 RESID 8 (L): -0.006 -0.004 1.093 0.354 -0.041 0.395 RESID 9 (T): -4.704 0.130 -0.007 -0.604 -0.084 -0.048 RESID 10 (G): -2.087 ----- 0.751 0.513 ----- -0.060 RESID 11 (K): -0.229 0.093 0.645 -0.428 -0.337 -0.532 RESID 12 (T): 0.475 -0.147 -0.134 0.651 -0.361 0.361 RESID 13 (I): 1.541 -0.070 0.040 -0.301 -1.133 0.354 RESID 14 (T): -1.754 0.346 0.242 -0.411 0.145 0.242 RESID 15 (L): -1.665 -0.062 0.086 -0.582 1.033 -0.132 RESID 16 (E): -0.730 -0.367 0.393 -0.265 -2.120 -0.464 RESID 17 (V): -3.241 0.034 -0.665 -0.574 1.462 -0.076 RESID 18 (E): -4.310 0.306 0.515 -0.065 -0.081 0.016 RESID 19 (P): ----- -0.189 -2.708 0.307 -0.047 ----- RESID 20 (S): -9.691 0.089 0.432 -2.176 0.701 -1.123 RESID 21 (D): 1.987 -0.074 0.566 1.242 -1.028 0.603 RESID 22 (T): -3.692 0.363 0.858 -2.062 0.500 -0.330 RESID 23 (I): -1.068 -0.226 1.396 -0.110 -1.895 -0.209 RESID 24 (E): -1.075 0.025 0.406 0.092 -1.252 1.558 RESID 25 (N): 2.336 0.053 0.524 -0.185 -0.246 0.188 RESID 26 (V): 1.217 -0.145 0.117 1.013 -0.792 0.125 RESID 27 (K): -1.339 0.385 1.393 -0.432 1.459 0.350 RESID 28 (A): 1.811 0.163 1.165 0.256 -0.626 -0.140 RESID 29 (K): 0.849 0.157 1.076 0.370 0.897 -0.173 RESID 30 (I): 0.366 -0.144 1.185 0.966 -0.975 0.180 RESID 31 (Q): 2.349 -0.174 0.645 0.669 -0.739 0.475 RESID 32 (D): -0.344 0.024 -0.781 -0.041 -0.155 0.054 RESID 33 (K): -1.709 0.053 -0.056 0.134 0.964 -0.080 RESID 34 (E): -0.055 0.085 1.017 -0.674 0.458 0.564 RESID 35 (G): -0.906 ----- -0.292 0.303 ----- 0.236 RESID 36 (I): -0.869 0.144 -0.578 1.060 3.652 -1.463 RESID 37 (P): ----- -0.011 0.693 -0.580 0.335 ----- RESID 38 (P): ----- 0.036 0.200 0.353 1.107 ----- RESID 39 (D): -2.547 0.087 -0.222 -0.809 -0.691 -0.179 RESID 40 (Q): 0.584 0.116 0.263 -0.407 0.736 -0.118 RESID 41 (Q): -1.521 -0.391 1.557 1.146 1.208 0.267 RESID 42 (R): -1.326 -0.144 -0.689 0.306 -0.403 -0.179 RESID 43 (L): -2.171 ----- -0.654 -1.011 2.572 -0.056 RESID 44 (I): -0.478 0.206 1.819 -1.387 -0.228 -0.181 RESID 45 (F): -1.535 0.034 0.167 -0.251 1.010 -0.250 RESID 46 (A): 0.879 0.062 0.264 -0.071 -0.517 0.044 RESID 47 (G): -2.672 ----- -0.955 -0.104 ----- -0.400 RESID 48 (K): -0.056 0.108 -0.640 -0.816 0.324 0.526 RESID 49 (Q): -0.254 -0.129 -0.336 0.073 -0.468 0.122 RESID 50 (L): -2.068 -0.136 0.020 -0.256 -0.744 0.483 RESID 51 (E): -0.260 0.073 -1.187 0.037 0.561 -0.160 RESID 52 (D): -7.587 -0.064 -0.150 -0.210 0.273 -0.691 RESID 53 (G): 1.736 ----- 0.322 0.203 ----- 0.888 RESID 54 (R): -0.153 0.088 0.672 0.027 -0.391 0.076 RESID 55 (T): -4.653 0.114 0.771 -0.635 1.599 0.784 RESID 56 (L): -5.243 0.157 1.887 -0.342 -0.606 -0.472 RESID 57 (S): -0.741 0.330 1.510 -1.186 -0.095 0.456 RESID 58 (D): 2.766 -0.011 -0.060 0.662 -0.582 0.510 RESID 59 (Y): -0.548 -0.007 -0.146 1.196 2.442 -0.186 RESID 60 (N): -0.982 -0.043 -0.495 0.051 -0.169 0.494 RESID 61 (I): -0.794 -0.370 -0.451 0.217 -0.890 -0.945 RESID 62 (Q): -0.699 -0.348 0.305 0.474 -0.706 -0.353 RESID 63 (K): -1.033 -0.113 -1.358 -0.118 0.505 -0.177 RESID 64 (E): -5.395 -0.268 -0.922 0.261 -3.186 0.441 RESID 65 (S): -0.323 0.149 -1.392 0.048 0.843 0.173 RESID 66 (T): -3.684 0.179 -0.342 0.301 0.096 0.180 RESID 67 (L): 0.370 0.294 0.174 0.229 -0.298 0.667 RESID 68 (H): -1.528 -0.158 -0.887 0.021 -1.478 0.234 RESID 69 (L): -2.855 -0.270 0.914 0.604 -0.037 -0.173 RESID 70 (V): 1.411 -0.084 -0.185 -0.051 0.730 0.097 RESID 71 (L): -3.772 0.081 1.901 0.855 -1.581 -0.253 RESID 72 (R): -2.116 -0.102 -0.264 -0.793 0.462 0.269 DATA CS_STAT_INFO N RMS: 2.630 ppm Count: 68 Average Difference: 1.241 +/- 2.336 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 74 Average Difference: -0.038 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.878 ppm Count: 71 Average Difference: -0.199 +/- 0.862 ppm DATA CS_STAT_INFO CA RMS: 0.676 ppm Count: 71 Average Difference: 0.030 +/- 0.680 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 67 Average Difference: -0.023 +/- 1.098 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 68 Average Difference: -0.044 +/- 0.463 ppm ############################################################################ For conformer 198: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.149 3.071 RESID 2 (Q): HA 5.249 5.249 5.420 -0.171 RESID 2 (Q): C 175.920 175.920 174.488 1.432 RESID 2 (Q): CA 55.080 55.080 54.039 1.041 RESID 2 (Q): CB 30.760 30.760 30.925 -0.166 RESID 2 (Q): H 8.900 8.900 8.040 0.860 RESID 3 (I): N 115.340 115.340 115.819 -0.479 RESID 3 (I): HA 4.213 4.213 4.069 0.144 RESID 3 (I): C 172.450 172.450 173.210 -0.760 RESID 3 (I): CA 59.570 59.570 59.217 0.353 RESID 3 (I): CB 42.210 42.210 42.061 0.149 RESID 3 (I): H 8.320 8.320 8.348 -0.028 RESID 4 (F): N 118.110 118.110 120.364 -2.254 RESID 4 (F): HA 5.630 5.630 5.510 0.120 RESID 4 (F): C 175.320 175.320 175.006 0.314 RESID 4 (F): CA 55.210 55.210 55.090 0.120 RESID 4 (F): CB 41.480 41.480 40.799 0.681 RESID 4 (F): H 8.610 8.610 8.436 0.174 RESID 5 (V): N 121.000 121.000 122.066 -1.066 RESID 5 (V): HA 4.725 4.725 4.735 -0.010 RESID 5 (V): C 174.870 174.870 174.789 0.081 RESID 5 (V): CA 60.620 60.620 60.680 -0.060 RESID 5 (V): CB 34.230 34.230 34.571 -0.341 RESID 5 (V): H 9.300 9.300 8.751 0.549 RESID 6 (K): N 127.520 127.520 127.455 0.065 RESID 6 (K): HA 5.367 5.367 5.414 -0.047 RESID 6 (K): C 177.140 177.140 176.178 0.962 RESID 6 (K): CA 54.520 54.520 54.656 -0.136 RESID 6 (K): CB 35.050 35.050 36.358 -1.308 RESID 6 (K): H 8.820 8.820 9.257 -0.437 RESID 7 (T): N 115.400 115.400 113.962 1.438 RESID 7 (T): HA 4.970 4.970 5.010 -0.040 RESID 7 (T): C 176.910 176.910 176.429 0.481 RESID 7 (T): CA 60.470 60.470 59.804 0.666 RESID 7 (T): CB 70.630 70.630 71.019 -0.389 RESID 7 (T): H 8.730 8.730 8.867 -0.137 RESID 8 (L): N 121.330 121.330 122.012 -0.682 RESID 8 (L): HA 4.310 4.310 4.404 -0.094 RESID 8 (L): C 178.800 178.800 177.005 1.795 RESID 8 (L): CA 57.580 57.580 56.680 0.900 RESID 8 (L): CB 41.970 41.970 42.149 -0.179 RESID 8 (L): H 9.100 9.100 8.706 0.394 RESID 9 (T): N 105.590 105.590 110.130 -4.540 RESID 9 (T): HA 4.428 4.428 4.405 0.023 RESID 9 (T): C 175.520 175.520 175.169 0.351 RESID 9 (T): CA 61.400 61.400 61.553 -0.153 RESID 9 (T): CB 69.140 69.140 69.308 -0.168 RESID 9 (T): H 7.630 7.630 7.844 -0.214 RESID 10 (G): N 108.890 108.890 110.517 -1.627 RESID 10 (G): C 174.070 174.070 173.553 0.517 RESID 10 (G): CA 45.460 45.460 44.937 0.523 RESID 10 (G): H 7.810 7.810 7.826 -0.016 RESID 11 (K): N 121.600 121.600 119.959 1.641 RESID 11 (K): HA 4.361 4.361 4.805 -0.444 RESID 11 (K): C 175.940 175.940 174.982 0.958 RESID 11 (K): CA 56.280 56.280 54.556 1.724 RESID 11 (K): CB 33.200 33.200 34.770 -1.570 RESID 11 (K): H 7.280 7.280 7.691 -0.411 RESID 12 (T): N 120.440 120.440 118.813 1.627 RESID 12 (T): HA 5.046 5.046 5.455 -0.409 RESID 12 (T): C 174.320 174.320 174.416 -0.096 RESID 12 (T): CA 62.390 62.390 61.574 0.816 RESID 12 (T): CB 69.910 69.910 69.992 -0.082 RESID 12 (T): H 8.650 8.650 8.406 0.244 RESID 13 (I): N 127.110 127.110 128.263 -1.153 RESID 13 (I): HA 4.544 4.544 4.477 0.067 RESID 13 (I): C 175.220 175.220 175.575 -0.355 RESID 13 (I): CA 59.980 59.980 60.427 -0.447 RESID 13 (I): CB 40.950 40.950 40.392 0.559 RESID 13 (I): H 9.450 9.450 8.753 0.697 RESID 14 (T): N 121.520 121.520 123.142 -1.622 RESID 14 (T): HA 4.964 4.964 4.940 0.024 RESID 14 (T): C 173.790 173.790 173.986 -0.196 RESID 14 (T): CA 61.940 61.940 61.890 0.050 RESID 14 (T): CB 69.650 69.650 69.952 -0.302 RESID 14 (T): H 8.710 8.710 8.352 0.358 RESID 15 (L): N 124.800 124.800 125.343 -0.543 RESID 15 (L): HA 4.780 4.780 4.716 0.064 RESID 15 (L): C 174.670 174.670 175.014 -0.344 RESID 15 (L): CA 52.830 52.830 53.912 -1.082 RESID 15 (L): CB 47.070 47.070 45.747 1.323 RESID 15 (L): H 8.710 8.710 8.989 -0.279 RESID 16 (E): N 122.160 122.160 122.508 -0.348 RESID 16 (E): HA 4.917 4.917 5.413 -0.496 RESID 16 (E): C 175.860 175.860 175.815 0.045 RESID 16 (E): CA 54.820 54.820 55.398 -0.578 RESID 16 (E): CB 29.450 29.450 31.568 -2.118 RESID 16 (E): H 8.140 8.140 8.715 -0.575 RESID 17 (V): N 117.210 117.210 119.278 -2.068 RESID 17 (V): HA 4.714 4.714 4.947 -0.233 RESID 17 (V): C 174.160 174.160 174.527 -0.367 RESID 17 (V): CA 58.430 58.430 59.243 -0.813 RESID 17 (V): CB 36.400 36.400 35.823 0.577 RESID 17 (V): H 8.900 8.900 8.757 0.143 RESID 18 (E): N 118.990 118.990 119.318 -0.328 RESID 18 (E): HA 5.079 5.079 5.007 0.072 RESID 18 (E): C 176.160 176.160 175.316 0.844 RESID 18 (E): CA 52.720 52.720 52.389 0.331 RESID 18 (E): CB 30.310 30.310 31.738 -1.428 RESID 18 (E): H 8.640 8.640 9.493 -0.853 RESID 19 (P): HA 4.141 4.141 4.231 -0.090 RESID 19 (P): C 175.310 175.310 177.807 -2.497 RESID 19 (P): CA 65.470 65.470 65.684 -0.214 RESID 19 (P): CB 31.950 31.950 31.826 0.124 RESID 20 (S): N 103.400 103.400 109.680 -6.280 RESID 20 (S): HA 4.370 4.370 4.283 0.087 RESID 20 (S): C 174.660 174.660 174.935 -0.275 RESID 20 (S): CA 57.400 57.400 59.331 -1.931 RESID 20 (S): CB 63.370 63.370 62.613 0.757 RESID 20 (S): H 7.040 7.040 7.982 -0.942 RESID 21 (D): N 123.480 123.480 124.931 -1.451 RESID 21 (D): HA 4.695 4.695 4.832 -0.137 RESID 21 (D): C 176.360 176.360 175.889 0.471 RESID 21 (D): CA 55.700 55.700 54.757 0.943 RESID 21 (D): CB 40.800 40.800 41.794 -0.994 RESID 21 (D): H 8.030 8.030 8.130 -0.100 RESID 22 (T): N 108.800 108.800 113.788 -4.988 RESID 22 (T): HA 4.920 4.920 4.778 0.142 RESID 22 (T): C 176.750 176.750 176.387 0.363 RESID 22 (T): CA 59.690 59.690 61.401 -1.710 RESID 22 (T): CB 71.200 71.200 70.208 0.992 RESID 22 (T): H 7.900 7.900 8.226 -0.326 RESID 23 (I): N 121.190 121.190 122.637 -1.447 RESID 23 (I): HA 3.657 3.657 3.710 -0.053 RESID 23 (I): C 179.040 179.040 178.102 0.938 RESID 23 (I): CA 62.260 62.260 63.767 -1.507 RESID 23 (I): CB 34.350 34.350 36.528 -2.178 RESID 23 (I): H 8.560 8.560 8.340 0.220 RESID 24 (E): N 120.830 120.830 119.069 1.761 RESID 24 (E): HA 3.917 3.917 3.949 -0.032 RESID 24 (E): C 178.640 178.640 178.464 0.176 RESID 24 (E): CA 60.220 60.220 59.548 0.672 RESID 24 (E): CB 28.280 28.280 29.109 -0.829 RESID 24 (E): H 9.760 9.760 8.566 1.194 RESID 25 (N): N 120.570 120.570 117.753 2.817 RESID 25 (N): HA 4.525 4.525 4.520 0.005 RESID 25 (N): C 178.380 178.380 177.763 0.617 RESID 25 (N): CA 56.060 56.060 56.126 -0.066 RESID 25 (N): CB 38.450 38.450 38.799 -0.349 RESID 25 (N): H 7.920 7.920 7.645 0.275 RESID 26 (V): N 121.710 121.710 120.304 1.406 RESID 26 (V): HA 3.397 3.397 3.661 -0.264 RESID 26 (V): C 177.950 177.950 177.507 0.443 RESID 26 (V): CA 67.660 67.660 66.103 1.557 RESID 26 (V): CB 30.840 30.840 31.658 -0.818 RESID 26 (V): H 8.070 8.070 8.295 -0.225 RESID 27 (K): N 118.860 118.860 120.108 -1.248 RESID 27 (K): HA 4.580 4.580 4.110 0.470 RESID 27 (K): C 180.550 180.550 178.771 1.779 RESID 27 (K): CA 59.250 59.250 59.272 -0.022 RESID 27 (K): CB 33.730 33.730 32.236 1.494 RESID 27 (K): H 8.560 8.560 8.310 0.250 RESID 28 (A): N 123.440 123.440 121.734 1.706 RESID 28 (A): HA 4.160 4.160 4.124 0.036 RESID 28 (A): C 180.300 180.300 178.736 1.564 RESID 28 (A): CA 55.370 55.370 55.021 0.349 RESID 28 (A): CB 17.710 17.710 18.501 -0.791 RESID 28 (A): H 8.060 8.060 8.188 -0.128 RESID 29 (K): N 119.940 119.940 117.942 1.998 RESID 29 (K): HA 4.207 4.207 4.176 0.031 RESID 29 (K): C 180.320 180.320 178.259 2.061 RESID 29 (K): CA 59.650 59.650 58.484 1.166 RESID 29 (K): CB 33.290 33.290 32.522 0.768 RESID 29 (K): H 7.850 7.850 7.463 0.387 RESID 30 (I): N 121.080 121.080 119.228 1.852 RESID 30 (I): HA 3.507 3.507 3.774 -0.267 RESID 30 (I): C 178.310 178.310 176.947 1.363 RESID 30 (I): CA 66.150 66.150 64.319 1.831 RESID 30 (I): CB 36.800 36.800 38.082 -1.282 RESID 30 (I): H 8.280 8.280 7.672 0.608 RESID 31 (Q): N 123.490 123.490 120.224 3.266 RESID 31 (Q): HA 3.829 3.829 3.961 -0.132 RESID 31 (Q): C 178.890 178.890 177.874 1.016 RESID 31 (Q): CA 60.000 60.000 59.099 0.901 RESID 31 (Q): CB 27.720 27.720 28.570 -0.850 RESID 31 (Q): H 8.580 8.580 8.145 0.435 RESID 32 (D): N 119.360 119.360 118.327 1.033 RESID 32 (D): HA 4.354 4.354 4.494 -0.140 RESID 32 (D): C 177.250 177.250 177.615 -0.365 RESID 32 (D): CA 57.190 57.190 55.948 1.242 RESID 32 (D): CB 40.580 40.580 40.800 -0.220 RESID 32 (D): H 8.010 8.010 7.947 0.063 RESID 33 (K): N 115.130 115.130 118.694 -3.564 RESID 33 (K): HA 4.337 4.337 4.415 -0.078 RESID 33 (K): C 177.870 177.870 177.623 0.247 RESID 33 (K): CA 58.050 58.050 57.796 0.254 RESID 33 (K): CB 34.170 34.170 33.836 0.334 RESID 33 (K): H 7.430 7.430 7.818 -0.388 RESID 34 (E): N 113.870 113.870 116.332 -2.462 RESID 34 (E): HA 4.625 4.625 4.535 0.090 RESID 34 (E): C 177.840 177.840 176.953 0.887 RESID 34 (E): CA 55.170 55.170 55.096 0.074 RESID 34 (E): CB 32.660 32.660 31.726 0.934 RESID 34 (E): H 8.740 8.740 8.387 0.353 RESID 35 (G): N 108.650 108.650 107.805 0.845 RESID 35 (G): C 173.960 173.960 174.709 -0.749 RESID 35 (G): CA 46.080 46.080 45.485 0.595 RESID 35 (G): H 8.530 8.530 7.751 0.779 RESID 36 (I): N 119.880 119.880 121.768 -1.888 RESID 36 (I): HA 4.445 4.445 4.164 0.281 RESID 36 (I): C 173.590 173.590 173.980 -0.390 RESID 36 (I): CA 57.750 57.750 58.479 -0.729 RESID 36 (I): CB 40.580 40.580 38.100 2.480 RESID 36 (I): H 6.150 6.150 7.667 -1.517 RESID 37 (P): HA 4.634 4.634 4.523 0.111 RESID 37 (P): C 176.940 176.940 175.981 0.959 RESID 37 (P): CA 61.660 61.660 62.065 -0.405 RESID 37 (P): CB 31.850 31.850 31.599 0.252 RESID 38 (P): HA 4.117 4.117 4.167 -0.050 RESID 38 (P): C 178.320 178.320 178.461 -0.141 RESID 38 (P): CA 66.260 66.260 65.567 0.693 RESID 38 (P): CB 32.890 32.890 31.990 0.900 RESID 39 (D): N 113.380 113.380 115.261 -1.881 RESID 39 (D): HA 4.430 4.430 4.370 0.060 RESID 39 (D): C 177.090 177.090 178.260 -1.170 RESID 39 (D): CA 55.640 55.640 56.779 -1.139 RESID 39 (D): CB 39.540 39.540 40.597 -1.057 RESID 39 (D): H 8.550 8.550 8.735 -0.185 RESID 40 (Q): N 116.780 116.780 117.430 -0.650 RESID 40 (Q): HA 4.464 4.464 4.360 0.104 RESID 40 (Q): C 175.380 175.380 176.533 -1.153 RESID 40 (Q): CA 55.640 55.640 56.283 -0.643 RESID 40 (Q): CB 30.140 30.140 30.200 -0.060 RESID 40 (Q): H 7.820 7.820 8.061 -0.241 RESID 41 (Q): N 117.720 117.720 120.355 -2.635 RESID 41 (Q): HA 4.244 4.244 4.092 0.152 RESID 41 (Q): C 176.300 176.300 175.252 1.048 RESID 41 (Q): CA 56.470 56.470 56.910 -0.440 RESID 41 (Q): CB 31.650 31.650 28.532 3.118 RESID 41 (Q): H 7.480 7.480 7.373 0.107 RESID 42 (R): N 122.680 122.680 126.472 -3.792 RESID 42 (R): HA 4.500 4.500 4.526 -0.026 RESID 42 (R): C 174.050 174.050 173.994 0.056 RESID 42 (R): CA 55.050 55.050 55.096 -0.046 RESID 42 (R): CB 31.750 31.750 31.730 0.020 RESID 42 (R): H 8.530 8.530 8.931 -0.401 RESID 43 (L): N 124.040 124.040 128.476 -4.436 RESID 43 (L): C 175.290 175.290 174.874 0.416 RESID 43 (L): CA 52.980 52.980 54.254 -1.274 RESID 43 (L): CB 45.790 45.790 44.336 1.454 RESID 43 (L): H 8.820 8.820 8.795 0.025 RESID 44 (I): N 121.920 121.920 127.868 -5.948 RESID 44 (I): HA 4.992 4.992 5.084 -0.092 RESID 44 (I): C 176.060 176.060 174.348 1.712 RESID 44 (I): CA 58.980 58.980 59.917 -0.938 RESID 44 (I): CB 41.420 41.420 40.794 0.626 RESID 44 (I): H 9.030 9.030 9.223 -0.193 RESID 45 (F): N 125.390 125.390 128.536 -3.146 RESID 45 (F): HA 5.045 5.045 4.847 0.198 RESID 45 (F): C 174.470 174.470 175.249 -0.779 RESID 45 (F): CA 57.020 57.020 55.920 1.100 RESID 45 (F): CB 43.760 43.760 41.619 2.141 RESID 45 (F): H 8.830 8.830 8.575 0.255 RESID 46 (A): N 132.200 132.200 130.035 2.165 RESID 46 (A): HA 3.690 3.690 3.687 0.003 RESID 46 (A): C 177.290 177.290 177.311 -0.021 RESID 46 (A): CA 52.540 52.540 52.593 -0.053 RESID 46 (A): CB 16.570 16.570 16.222 0.348 RESID 46 (A): H 8.810 8.810 8.769 0.041 RESID 47 (G): N 102.340 102.340 103.649 -1.309 RESID 47 (G): C 173.810 173.810 174.504 -0.694 RESID 47 (G): CA 45.350 45.350 45.094 0.256 RESID 47 (G): H 8.130 8.130 8.281 -0.151 RESID 48 (K): N 121.570 121.570 120.980 0.590 RESID 48 (K): HA 4.622 4.622 4.612 0.010 RESID 48 (K): C 174.700 174.700 175.160 -0.460 RESID 48 (K): CA 54.550 54.550 54.300 0.250 RESID 48 (K): CB 34.530 34.530 34.619 -0.089 RESID 48 (K): H 7.980 7.980 8.249 -0.269 RESID 49 (Q): N 122.410 122.410 124.475 -2.065 RESID 49 (Q): HA 4.560 4.560 4.489 0.071 RESID 49 (Q): C 175.670 175.670 175.629 0.041 RESID 49 (Q): CA 55.740 55.740 56.085 -0.345 RESID 49 (Q): CB 29.000 29.000 29.117 -0.117 RESID 49 (Q): H 8.600 8.600 8.479 0.121 RESID 50 (L): N 125.520 125.520 126.476 -0.956 RESID 50 (L): HA 4.090 4.090 4.187 -0.097 RESID 50 (L): C 176.660 176.660 176.763 -0.103 RESID 50 (L): CA 54.240 54.240 54.904 -0.664 RESID 50 (L): CB 41.570 41.570 41.960 -0.390 RESID 50 (L): H 8.530 8.530 8.736 -0.206 RESID 51 (E): N 122.940 122.940 122.825 0.115 RESID 51 (E): HA 4.488 4.488 4.581 -0.093 RESID 51 (E): C 175.870 175.870 176.622 -0.752 RESID 51 (E): CA 55.960 55.960 55.626 0.334 RESID 51 (E): CB 31.570 31.570 31.500 0.070 RESID 51 (E): H 8.400 8.400 8.821 -0.421 RESID 52 (D): N 120.030 120.030 125.030 -5.000 RESID 52 (D): HA 4.359 4.359 4.533 -0.174 RESID 52 (D): C 177.330 177.330 177.088 0.242 RESID 52 (D): CA 56.960 56.960 57.051 -0.091 RESID 52 (D): CB 40.850 40.850 40.961 -0.111 RESID 52 (D): H 8.160 8.160 8.866 -0.706 RESID 53 (G): N 106.660 106.660 105.744 0.916 RESID 53 (G): C 174.870 174.870 174.691 0.179 RESID 53 (G): CA 45.170 45.170 44.674 0.496 RESID 53 (G): H 9.390 9.390 8.370 1.020 RESID 54 (R): N 119.050 119.050 120.941 -1.891 RESID 54 (R): HA 4.695 4.695 4.444 0.251 RESID 54 (R): C 175.350 175.350 175.612 -0.262 RESID 54 (R): CA 54.390 54.390 56.015 -1.625 RESID 54 (R): CB 32.650 32.650 32.102 0.548 RESID 54 (R): H 7.460 7.460 7.647 -0.187 RESID 55 (T): N 108.400 108.400 111.647 -3.247 RESID 55 (T): HA 5.240 5.240 5.050 0.190 RESID 55 (T): C 176.560 176.560 176.556 0.004 RESID 55 (T): CA 59.690 59.690 60.435 -0.745 RESID 55 (T): CB 72.260 72.260 70.535 1.725 RESID 55 (T): H 8.730 8.730 8.653 0.077 RESID 56 (L): N 117.920 117.920 121.495 -3.575 RESID 56 (L): HA 4.060 4.060 3.980 0.080 RESID 56 (L): C 180.810 180.810 178.907 1.903 RESID 56 (L): CA 58.710 58.710 58.608 0.102 RESID 56 (L): CB 40.370 40.370 41.254 -0.884 RESID 56 (L): H 8.140 8.140 8.593 -0.453 RESID 57 (S): N 113.330 113.330 114.217 -0.887 RESID 57 (S): HA 4.370 4.370 4.115 0.255 RESID 57 (S): C 178.310 178.310 177.121 1.189 RESID 57 (S): CA 61.080 61.080 61.630 -0.550 RESID 57 (S): CB 62.530 62.530 62.765 -0.235 RESID 57 (S): H 8.470 8.470 8.337 0.133 RESID 58 (D): N 124.190 124.190 122.725 1.465 RESID 58 (D): HA 4.296 4.296 4.297 -0.001 RESID 58 (D): C 177.400 177.400 177.790 -0.390 RESID 58 (D): CA 57.180 57.180 56.878 0.302 RESID 58 (D): CB 40.100 40.100 40.402 -0.302 RESID 58 (D): H 7.930 7.930 7.942 -0.012 RESID 59 (Y): N 115.510 115.510 115.770 -0.260 RESID 59 (Y): HA 4.670 4.670 4.529 0.141 RESID 59 (Y): C 174.700 174.700 174.871 -0.171 RESID 59 (Y): CA 58.250 58.250 57.653 0.597 RESID 59 (Y): CB 40.070 40.070 37.979 2.091 RESID 59 (Y): H 7.250 7.250 7.384 -0.134 RESID 60 (N): N 115.900 115.900 116.865 -0.965 RESID 60 (N): HA 4.355 4.355 4.363 -0.008 RESID 60 (N): C 174.340 174.340 174.731 -0.391 RESID 60 (N): CA 54.120 54.120 54.432 -0.312 RESID 60 (N): CB 37.410 37.410 37.418 -0.008 RESID 60 (N): H 8.150 8.150 7.879 0.271 RESID 61 (I): N 118.600 118.600 118.592 0.008 RESID 61 (I): HA 3.393 3.393 3.896 -0.503 RESID 61 (I): C 174.610 174.610 175.647 -1.037 RESID 61 (I): CA 62.420 62.420 60.999 1.421 RESID 61 (I): CB 36.740 36.740 37.480 -0.740 RESID 61 (I): H 7.250 7.250 7.384 -0.134 RESID 62 (Q): N 124.740 124.740 124.569 0.171 RESID 62 (Q): HA 4.506 4.506 4.641 -0.135 RESID 62 (Q): C 175.970 175.970 175.073 0.897 RESID 62 (Q): CA 53.660 53.660 54.027 -0.367 RESID 62 (Q): CB 31.650 31.650 31.585 0.065 RESID 62 (Q): H 7.610 7.610 8.359 -0.749 RESID 63 (K): N 120.300 120.300 121.192 -0.892 RESID 63 (K): HA 4.001 4.001 4.038 -0.037 RESID 63 (K): C 175.810 175.810 177.268 -1.458 RESID 63 (K): CA 57.790 57.790 57.517 0.273 RESID 63 (K): CB 32.650 32.650 32.178 0.472 RESID 63 (K): H 8.490 8.490 8.743 -0.253 RESID 64 (E): N 113.950 113.950 118.846 -4.896 RESID 64 (E): HA 3.465 3.465 3.448 0.017 RESID 64 (E): C 175.250 175.250 175.428 -0.178 RESID 64 (E): CA 57.890 57.890 57.484 0.406 RESID 64 (E): CB 25.900 25.900 29.031 -3.131 RESID 64 (E): H 9.280 9.280 9.025 0.255 RESID 65 (S): N 114.730 114.730 115.317 -0.587 RESID 65 (S): HA 4.640 4.640 4.614 0.026 RESID 65 (S): C 172.160 172.160 173.641 -1.481 RESID 65 (S): CA 60.890 60.890 59.418 1.472 RESID 65 (S): CB 64.910 64.910 64.371 0.540 RESID 65 (S): H 7.670 7.670 7.480 0.190 RESID 66 (T): N 117.110 117.110 119.203 -2.093 RESID 66 (T): HA 5.270 5.270 5.289 -0.019 RESID 66 (T): C 173.950 173.950 174.046 -0.096 RESID 66 (T): CA 62.340 62.340 61.579 0.761 RESID 66 (T): CB 70.080 70.080 70.729 -0.649 RESID 66 (T): H 8.730 8.730 8.400 0.330 RESID 67 (L): N 127.110 127.110 127.085 0.025 RESID 67 (L): HA 5.060 5.060 4.804 0.256 RESID 67 (L): C 175.770 175.770 175.589 0.181 RESID 67 (L): CA 53.900 53.900 54.274 -0.374 RESID 67 (L): CB 44.260 44.260 43.601 0.659 RESID 67 (L): H 9.410 9.410 9.215 0.195 RESID 68 (H): N 118.380 118.380 122.072 -3.692 RESID 68 (H): HA 5.240 5.240 5.486 -0.246 RESID 68 (H): C 173.150 173.150 173.543 -0.393 RESID 68 (H): CA 55.000 55.000 54.440 0.560 RESID 68 (H): CB 30.530 30.530 32.732 -2.202 RESID 68 (H): H 9.230 9.230 9.309 -0.079 RESID 69 (L): N 124.460 124.460 128.670 -4.210 RESID 69 (L): HA 5.190 5.190 5.123 0.067 RESID 69 (L): C 175.270 175.270 174.206 1.064 RESID 69 (L): CA 53.890 53.890 53.034 0.856 RESID 69 (L): CB 44.380 44.380 45.558 -1.178 RESID 69 (L): H 8.340 8.340 8.327 0.013 RESID 70 (V): N 126.940 126.940 121.787 5.153 RESID 70 (V): HA 4.350 4.350 4.625 -0.275 RESID 70 (V): C 174.000 174.000 173.710 0.290 RESID 70 (V): CA 60.800 60.800 59.670 1.130 RESID 70 (V): CB 34.910 34.910 35.862 -0.952 RESID 70 (V): H 9.200 9.200 8.786 0.414 RESID 71 (L): N 123.130 123.130 121.609 1.521 RESID 71 (L): HA 5.060 5.060 5.322 -0.262 RESID 71 (L): C 177.830 177.830 177.395 0.435 RESID 71 (L): CA 53.940 53.940 53.489 0.452 RESID 71 (L): CB 42.850 42.850 43.486 -0.636 RESID 71 (L): H 8.120 8.120 8.354 -0.234 RESID 72 (R): N 123.490 123.490 122.304 1.186 RESID 72 (R): HA 4.301 4.301 4.482 -0.181 RESID 72 (R): C 175.350 175.350 175.408 -0.058 RESID 72 (R): CA 55.610 55.610 55.955 -0.345 RESID 72 (R): CB 31.350 31.350 30.965 0.385 RESID 72 (R): H 8.580 8.580 8.094 0.486 N HA C CA CB H RESID 3 (I): -0.479 0.144 -0.760 0.353 0.149 -0.028 RESID 4 (F): -2.254 0.120 0.314 0.120 0.681 0.174 RESID 5 (V): -1.066 -0.010 0.081 -0.060 -0.341 0.549 RESID 6 (K): 0.065 -0.047 0.962 -0.136 -1.308 -0.437 RESID 7 (T): 1.438 -0.040 0.481 0.666 -0.389 -0.137 RESID 8 (L): -0.682 -0.094 1.795 0.900 -0.179 0.394 RESID 9 (T): -4.540 0.023 0.351 -0.153 -0.168 -0.214 RESID 10 (G): -1.627 ----- 0.517 0.523 ----- -0.016 RESID 11 (K): 1.641 -0.444 0.958 1.724 -1.570 -0.411 RESID 12 (T): 1.627 -0.409 -0.096 0.816 -0.082 0.244 RESID 13 (I): -1.153 0.067 -0.355 -0.447 0.559 0.697 RESID 14 (T): -1.622 0.024 -0.196 0.050 -0.302 0.358 RESID 15 (L): -0.543 0.064 -0.344 -1.082 1.323 -0.279 RESID 16 (E): -0.348 -0.496 0.045 -0.578 -2.118 -0.575 RESID 17 (V): -2.068 -0.233 -0.367 -0.813 0.577 0.143 RESID 18 (E): -0.328 0.072 0.844 0.331 -1.428 -0.853 RESID 19 (P): ----- -0.090 -2.497 -0.214 0.124 ----- RESID 20 (S): -6.280 0.087 -0.275 -1.931 0.757 -0.942 RESID 21 (D): -1.451 -0.137 0.471 0.943 -0.994 -0.100 RESID 22 (T): -4.988 0.142 0.363 -1.710 0.992 -0.326 RESID 23 (I): -1.447 -0.053 0.938 -1.507 -2.178 0.220 RESID 24 (E): 1.761 -0.032 0.176 0.672 -0.829 1.194 RESID 25 (N): 2.817 0.005 0.617 -0.066 -0.349 0.275 RESID 26 (V): 1.406 -0.264 0.443 1.557 -0.818 -0.225 RESID 27 (K): -1.248 0.470 1.779 -0.022 1.494 0.250 RESID 28 (A): 1.706 0.036 1.564 0.349 -0.791 -0.128 RESID 29 (K): 1.998 0.031 2.061 1.166 0.768 0.387 RESID 30 (I): 1.852 -0.267 1.363 1.831 -1.282 0.608 RESID 31 (Q): 3.266 -0.132 1.016 0.901 -0.850 0.435 RESID 32 (D): 1.033 -0.140 -0.365 1.242 -0.220 0.063 RESID 33 (K): -3.564 -0.078 0.247 0.254 0.334 -0.388 RESID 34 (E): -2.462 0.090 0.887 0.074 0.934 0.353 RESID 35 (G): 0.845 ----- -0.749 0.595 ----- 0.779 RESID 36 (I): -1.888 0.281 -0.390 -0.729 2.480 -1.517 RESID 37 (P): ----- 0.111 0.959 -0.405 0.252 ----- RESID 38 (P): ----- -0.050 -0.141 0.693 0.900 ----- RESID 39 (D): -1.881 0.060 -1.170 -1.139 -1.057 -0.185 RESID 40 (Q): -0.650 0.104 -1.153 -0.643 -0.060 -0.241 RESID 41 (Q): -2.635 0.152 1.048 -0.440 3.118 0.107 RESID 42 (R): -3.792 -0.026 0.056 -0.046 0.020 -0.401 RESID 43 (L): -4.436 ----- 0.416 -1.274 1.454 0.025 RESID 44 (I): -5.948 -0.092 1.712 -0.938 0.626 -0.193 RESID 45 (F): -3.146 0.198 -0.779 1.100 2.141 0.255 RESID 46 (A): 2.165 0.003 -0.021 -0.053 0.348 0.041 RESID 47 (G): -1.309 ----- -0.694 0.256 ----- -0.151 RESID 48 (K): 0.590 0.010 -0.460 0.250 -0.089 -0.269 RESID 49 (Q): -2.065 0.071 0.041 -0.345 -0.117 0.121 RESID 50 (L): -0.956 -0.097 -0.103 -0.664 -0.390 -0.206 RESID 51 (E): 0.115 -0.093 -0.752 0.334 0.070 -0.421 RESID 52 (D): -5.000 -0.174 0.242 -0.091 -0.111 -0.706 RESID 53 (G): 0.916 ----- 0.179 0.496 ----- 1.020 RESID 54 (R): -1.891 0.251 -0.262 -1.625 0.548 -0.187 RESID 55 (T): -3.247 0.190 0.004 -0.745 1.725 0.077 RESID 56 (L): -3.575 0.080 1.903 0.102 -0.884 -0.453 RESID 57 (S): -0.887 0.255 1.189 -0.550 -0.235 0.133 RESID 58 (D): 1.465 -0.001 -0.390 0.302 -0.302 -0.012 RESID 59 (Y): -0.260 0.141 -0.171 0.597 2.091 -0.134 RESID 60 (N): -0.965 -0.008 -0.391 -0.312 -0.008 0.271 RESID 61 (I): 0.008 -0.503 -1.037 1.421 -0.740 -0.134 RESID 62 (Q): 0.171 -0.135 0.897 -0.367 0.065 -0.749 RESID 63 (K): -0.892 -0.037 -1.458 0.273 0.472 -0.253 RESID 64 (E): -4.896 0.017 -0.178 0.406 -3.131 0.255 RESID 65 (S): -0.587 0.026 -1.481 1.472 0.540 0.190 RESID 66 (T): -2.093 -0.019 -0.096 0.761 -0.649 0.330 RESID 67 (L): 0.025 0.256 0.181 -0.374 0.659 0.195 RESID 68 (H): -3.692 -0.246 -0.393 0.560 -2.202 -0.079 RESID 69 (L): -4.210 0.067 1.064 0.856 -1.178 0.013 RESID 70 (V): 5.153 -0.275 0.290 1.130 -0.952 0.414 RESID 71 (L): 1.521 -0.262 0.435 0.452 -0.636 -0.234 RESID 72 (R): 1.186 -0.181 -0.058 -0.345 0.385 0.486 DATA CS_STAT_INFO N RMS: 2.526 ppm Count: 68 Average Difference: 0.900 +/- 2.378 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 74 Average Difference: -0.002 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.882 ppm Count: 71 Average Difference: -0.179 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 0.832 ppm Count: 71 Average Difference: -0.109 +/- 0.830 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 67 Average Difference: 0.038 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 68 Average Difference: -0.005 +/- 0.457 ppm ############################################################################ For conformer 199: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.291 1.929 RESID 2 (Q): HA 5.249 5.249 5.428 -0.179 RESID 2 (Q): C 175.920 175.920 175.115 0.805 RESID 2 (Q): CA 55.080 55.080 54.593 0.487 RESID 2 (Q): CB 30.760 30.760 31.102 -0.342 RESID 2 (Q): H 8.900 8.900 8.392 0.508 RESID 3 (I): N 115.340 115.340 116.364 -1.024 RESID 3 (I): HA 4.213 4.213 4.261 -0.048 RESID 3 (I): C 172.450 172.450 173.088 -0.638 RESID 3 (I): CA 59.570 59.570 59.190 0.380 RESID 3 (I): CB 42.210 42.210 42.062 0.148 RESID 3 (I): H 8.320 8.320 8.683 -0.363 RESID 4 (F): N 118.110 118.110 118.360 -0.250 RESID 4 (F): HA 5.630 5.630 5.506 0.124 RESID 4 (F): C 175.320 175.320 175.156 0.164 RESID 4 (F): CA 55.210 55.210 55.357 -0.147 RESID 4 (F): CB 41.480 41.480 41.763 -0.283 RESID 4 (F): H 8.610 8.610 8.515 0.095 RESID 5 (V): N 121.000 121.000 122.485 -1.485 RESID 5 (V): HA 4.725 4.725 4.713 0.012 RESID 5 (V): C 174.870 174.870 175.395 -0.525 RESID 5 (V): CA 60.620 60.620 61.056 -0.436 RESID 5 (V): CB 34.230 34.230 34.592 -0.362 RESID 5 (V): H 9.300 9.300 9.103 0.197 RESID 6 (K): N 127.520 127.520 127.751 -0.231 RESID 6 (K): HA 5.367 5.367 4.916 0.451 RESID 6 (K): C 177.140 177.140 176.663 0.477 RESID 6 (K): CA 54.520 54.520 53.914 0.606 RESID 6 (K): CB 35.050 35.050 34.084 0.966 RESID 6 (K): H 8.820 8.820 8.944 -0.124 RESID 7 (T): N 115.400 115.400 113.560 1.840 RESID 7 (T): HA 4.970 4.970 4.703 0.267 RESID 7 (T): C 176.910 176.910 176.448 0.462 RESID 7 (T): CA 60.470 60.470 59.960 0.510 RESID 7 (T): CB 70.630 70.630 70.834 -0.204 RESID 7 (T): H 8.730 8.730 8.239 0.491 RESID 8 (L): N 121.330 121.330 121.940 -0.610 RESID 8 (L): HA 4.310 4.310 4.097 0.213 RESID 8 (L): C 178.800 178.800 178.230 0.570 RESID 8 (L): CA 57.580 57.580 58.169 -0.589 RESID 8 (L): CB 41.970 41.970 41.977 -0.007 RESID 8 (L): H 9.100 9.100 8.814 0.286 RESID 9 (T): N 105.590 105.590 107.074 -1.484 RESID 9 (T): HA 4.428 4.428 4.249 0.179 RESID 9 (T): C 175.520 175.520 175.874 -0.354 RESID 9 (T): CA 61.400 61.400 61.770 -0.370 RESID 9 (T): CB 69.140 69.140 68.860 0.280 RESID 9 (T): H 7.630 7.630 7.794 -0.164 RESID 10 (G): N 108.890 108.890 111.407 -2.517 RESID 10 (G): C 174.070 174.070 174.204 -0.134 RESID 10 (G): CA 45.460 45.460 45.434 0.026 RESID 10 (G): H 7.810 7.810 8.314 -0.504 RESID 11 (K): N 121.600 121.600 122.216 -0.616 RESID 11 (K): HA 4.361 4.361 4.141 0.220 RESID 11 (K): C 175.940 175.940 176.230 -0.290 RESID 11 (K): CA 56.280 56.280 56.472 -0.193 RESID 11 (K): CB 33.200 33.200 32.831 0.369 RESID 11 (K): H 7.280 7.280 7.696 -0.416 RESID 12 (T): N 120.440 120.440 123.023 -2.583 RESID 12 (T): HA 5.046 5.046 4.564 0.482 RESID 12 (T): C 174.320 174.320 174.203 0.117 RESID 12 (T): CA 62.390 62.390 63.281 -0.891 RESID 12 (T): CB 69.910 69.910 69.351 0.559 RESID 12 (T): H 8.650 8.650 8.295 0.355 RESID 13 (I): N 127.110 127.110 128.497 -1.387 RESID 13 (I): HA 4.544 4.544 4.492 0.052 RESID 13 (I): C 175.220 175.220 175.413 -0.193 RESID 13 (I): CA 59.980 59.980 58.552 1.428 RESID 13 (I): CB 40.950 40.950 38.943 2.007 RESID 13 (I): H 9.450 9.450 9.089 0.361 RESID 14 (T): N 121.520 121.520 123.384 -1.864 RESID 14 (T): HA 4.964 4.964 4.736 0.228 RESID 14 (T): C 173.790 173.790 173.700 0.090 RESID 14 (T): CA 61.940 61.940 62.881 -0.941 RESID 14 (T): CB 69.650 69.650 69.798 -0.148 RESID 14 (T): H 8.710 8.710 8.548 0.162 RESID 15 (L): N 124.800 124.800 128.323 -3.523 RESID 15 (L): HA 4.780 4.780 4.723 0.057 RESID 15 (L): C 174.670 174.670 175.150 -0.480 RESID 15 (L): CA 52.830 52.830 53.730 -0.900 RESID 15 (L): CB 47.070 47.070 45.766 1.304 RESID 15 (L): H 8.710 8.710 9.078 -0.368 RESID 16 (E): N 122.160 122.160 123.294 -1.134 RESID 16 (E): HA 4.917 4.917 5.331 -0.414 RESID 16 (E): C 175.860 175.860 175.852 0.008 RESID 16 (E): CA 54.820 54.820 55.383 -0.563 RESID 16 (E): CB 29.450 29.450 30.863 -1.413 RESID 16 (E): H 8.140 8.140 8.630 -0.490 RESID 17 (V): N 117.210 117.210 118.170 -0.960 RESID 17 (V): HA 4.714 4.714 5.032 -0.318 RESID 17 (V): C 174.160 174.160 175.051 -0.891 RESID 17 (V): CA 58.430 58.430 58.550 -0.120 RESID 17 (V): CB 36.400 36.400 35.142 1.258 RESID 17 (V): H 8.900 8.900 8.839 0.061 RESID 18 (E): N 118.990 118.990 121.950 -2.960 RESID 18 (E): HA 5.079 5.079 4.734 0.345 RESID 18 (E): C 176.160 176.160 175.403 0.757 RESID 18 (E): CA 52.720 52.720 53.112 -0.392 RESID 18 (E): CB 30.310 30.310 29.909 0.401 RESID 18 (E): H 8.640 8.640 8.898 -0.258 RESID 19 (P): HA 4.141 4.141 4.221 -0.080 RESID 19 (P): C 175.310 175.310 177.216 -1.906 RESID 19 (P): CA 65.470 65.470 65.375 0.095 RESID 19 (P): CB 31.950 31.950 31.914 0.036 RESID 20 (S): N 103.400 103.400 108.808 -5.408 RESID 20 (S): HA 4.370 4.370 4.247 0.123 RESID 20 (S): C 174.660 174.660 174.061 0.599 RESID 20 (S): CA 57.400 57.400 58.603 -1.203 RESID 20 (S): CB 63.370 63.370 62.727 0.643 RESID 20 (S): H 7.040 7.040 8.279 -1.239 RESID 21 (D): N 123.480 123.480 124.510 -1.030 RESID 21 (D): HA 4.695 4.695 4.788 -0.093 RESID 21 (D): C 176.360 176.360 176.049 0.311 RESID 21 (D): CA 55.700 55.700 54.787 0.913 RESID 21 (D): CB 40.800 40.800 41.681 -0.881 RESID 21 (D): H 8.030 8.030 7.704 0.326 RESID 22 (T): N 108.800 108.800 113.578 -4.778 RESID 22 (T): HA 4.920 4.920 4.853 0.067 RESID 22 (T): C 176.750 176.750 176.376 0.374 RESID 22 (T): CA 59.690 59.690 61.153 -1.463 RESID 22 (T): CB 71.200 71.200 70.800 0.400 RESID 22 (T): H 7.900 7.900 8.203 -0.303 RESID 23 (I): N 121.190 121.190 122.998 -1.808 RESID 23 (I): HA 3.657 3.657 3.725 -0.068 RESID 23 (I): C 179.040 179.040 177.766 1.274 RESID 23 (I): CA 62.260 62.260 62.841 -0.581 RESID 23 (I): CB 34.350 34.350 36.091 -1.741 RESID 23 (I): H 8.560 8.560 8.598 -0.038 RESID 24 (E): N 120.830 120.830 121.282 -0.452 RESID 24 (E): HA 3.917 3.917 3.809 0.108 RESID 24 (E): C 178.640 178.640 178.793 -0.153 RESID 24 (E): CA 60.220 60.220 60.079 0.141 RESID 24 (E): CB 28.280 28.280 29.401 -1.121 RESID 24 (E): H 9.760 9.760 8.170 1.590 RESID 25 (N): N 120.570 120.570 117.433 3.137 RESID 25 (N): HA 4.525 4.525 4.480 0.045 RESID 25 (N): C 178.380 178.380 178.052 0.328 RESID 25 (N): CA 56.060 56.060 56.053 0.007 RESID 25 (N): CB 38.450 38.450 38.674 -0.224 RESID 25 (N): H 7.920 7.920 7.782 0.138 RESID 26 (V): N 121.710 121.710 120.406 1.304 RESID 26 (V): HA 3.397 3.397 3.688 -0.291 RESID 26 (V): C 177.950 177.950 177.664 0.286 RESID 26 (V): CA 67.660 67.660 66.024 1.636 RESID 26 (V): CB 30.840 30.840 31.621 -0.781 RESID 26 (V): H 8.070 8.070 8.238 -0.168 RESID 27 (K): N 118.860 118.860 119.811 -0.951 RESID 27 (K): HA 4.580 4.580 4.198 0.382 RESID 27 (K): C 180.550 180.550 178.693 1.857 RESID 27 (K): CA 59.250 59.250 59.336 -0.086 RESID 27 (K): CB 33.730 33.730 32.200 1.530 RESID 27 (K): H 8.560 8.560 8.395 0.165 RESID 28 (A): N 123.440 123.440 122.396 1.044 RESID 28 (A): HA 4.160 4.160 4.211 -0.051 RESID 28 (A): C 180.300 180.300 178.979 1.321 RESID 28 (A): CA 55.370 55.370 54.782 0.588 RESID 28 (A): CB 17.710 17.710 18.505 -0.795 RESID 28 (A): H 8.060 8.060 7.922 0.138 RESID 29 (K): N 119.940 119.940 118.893 1.047 RESID 29 (K): HA 4.207 4.207 4.041 0.166 RESID 29 (K): C 180.320 180.320 179.025 1.295 RESID 29 (K): CA 59.650 59.650 59.295 0.355 RESID 29 (K): CB 33.290 33.290 32.248 1.042 RESID 29 (K): H 7.850 7.850 7.423 0.427 RESID 30 (I): N 121.080 121.080 119.308 1.772 RESID 30 (I): HA 3.507 3.507 3.756 -0.249 RESID 30 (I): C 178.310 178.310 177.529 0.781 RESID 30 (I): CA 66.150 66.150 64.162 1.988 RESID 30 (I): CB 36.800 36.800 37.220 -0.420 RESID 30 (I): H 8.280 8.280 7.471 0.809 RESID 31 (Q): N 123.490 123.490 121.089 2.401 RESID 31 (Q): HA 3.829 3.829 4.128 -0.299 RESID 31 (Q): C 178.890 178.890 178.597 0.293 RESID 31 (Q): CA 60.000 60.000 59.041 0.959 RESID 31 (Q): CB 27.720 27.720 28.517 -0.797 RESID 31 (Q): H 8.580 8.580 7.962 0.618 RESID 32 (D): N 119.360 119.360 118.752 0.608 RESID 32 (D): HA 4.354 4.354 4.468 -0.114 RESID 32 (D): C 177.250 177.250 177.616 -0.366 RESID 32 (D): CA 57.190 57.190 56.381 0.809 RESID 32 (D): CB 40.580 40.580 40.776 -0.196 RESID 32 (D): H 8.010 8.010 8.027 -0.017 RESID 33 (K): N 115.130 115.130 117.737 -2.607 RESID 33 (K): HA 4.337 4.337 4.376 -0.039 RESID 33 (K): C 177.870 177.870 177.840 0.030 RESID 33 (K): CA 58.050 58.050 58.166 -0.116 RESID 33 (K): CB 34.170 34.170 34.183 -0.013 RESID 33 (K): H 7.430 7.430 7.532 -0.102 RESID 34 (E): N 113.870 113.870 114.242 -0.372 RESID 34 (E): HA 4.625 4.625 4.524 0.101 RESID 34 (E): C 177.840 177.840 176.730 1.110 RESID 34 (E): CA 55.170 55.170 55.373 -0.203 RESID 34 (E): CB 32.660 32.660 31.238 1.422 RESID 34 (E): H 8.740 8.740 8.024 0.716 RESID 35 (G): N 108.650 108.650 108.997 -0.347 RESID 35 (G): C 173.960 173.960 174.633 -0.673 RESID 35 (G): CA 46.080 46.080 46.149 -0.069 RESID 35 (G): H 8.530 8.530 7.949 0.581 RESID 36 (I): N 119.880 119.880 121.959 -2.079 RESID 36 (I): HA 4.445 4.445 4.301 0.144 RESID 36 (I): C 173.590 173.590 174.226 -0.636 RESID 36 (I): CA 57.750 57.750 58.345 -0.595 RESID 36 (I): CB 40.580 40.580 38.286 2.294 RESID 36 (I): H 6.150 6.150 7.686 -1.536 RESID 37 (P): HA 4.634 4.634 4.933 -0.299 RESID 37 (P): C 176.940 176.940 176.021 0.919 RESID 37 (P): CA 61.660 61.660 60.774 0.886 RESID 37 (P): CB 31.850 31.850 31.795 0.055 RESID 38 (P): HA 4.117 4.117 4.143 -0.026 RESID 38 (P): C 178.320 178.320 177.955 0.365 RESID 38 (P): CA 66.260 66.260 65.660 0.600 RESID 38 (P): CB 32.890 32.890 31.775 1.115 RESID 39 (D): N 113.380 113.380 115.779 -2.399 RESID 39 (D): HA 4.430 4.430 4.358 0.072 RESID 39 (D): C 177.090 177.090 178.008 -0.918 RESID 39 (D): CA 55.640 55.640 56.864 -1.224 RESID 39 (D): CB 39.540 39.540 40.552 -1.012 RESID 39 (D): H 8.550 8.550 8.620 -0.070 RESID 40 (Q): N 116.780 116.780 117.965 -1.185 RESID 40 (Q): HA 4.464 4.464 4.362 0.102 RESID 40 (Q): C 175.380 175.380 176.778 -1.398 RESID 40 (Q): CA 55.640 55.640 56.052 -0.412 RESID 40 (Q): CB 30.140 30.140 29.458 0.682 RESID 40 (Q): H 7.820 7.820 8.059 -0.239 RESID 41 (Q): N 117.720 117.720 119.675 -1.955 RESID 41 (Q): HA 4.244 4.244 4.226 0.018 RESID 41 (Q): C 176.300 176.300 175.344 0.956 RESID 41 (Q): CA 56.470 56.470 56.966 -0.496 RESID 41 (Q): CB 31.650 31.650 28.868 2.782 RESID 41 (Q): H 7.480 7.480 7.390 0.090 RESID 42 (R): N 122.680 122.680 122.083 0.597 RESID 42 (R): HA 4.500 4.500 4.615 -0.115 RESID 42 (R): C 174.050 174.050 174.340 -0.290 RESID 42 (R): CA 55.050 55.050 54.748 0.302 RESID 42 (R): CB 31.750 31.750 33.525 -1.775 RESID 42 (R): H 8.530 8.530 8.808 -0.278 RESID 43 (L): N 124.040 124.040 125.340 -1.300 RESID 43 (L): C 175.290 175.290 175.024 0.266 RESID 43 (L): CA 52.980 52.980 54.330 -1.350 RESID 43 (L): CB 45.790 45.790 44.953 0.837 RESID 43 (L): H 8.820 8.820 8.852 -0.032 RESID 44 (I): N 121.920 121.920 120.407 1.513 RESID 44 (I): HA 4.992 4.992 5.257 -0.265 RESID 44 (I): C 176.060 176.060 173.472 2.588 RESID 44 (I): CA 58.980 58.980 59.707 -0.727 RESID 44 (I): CB 41.420 41.420 41.229 0.191 RESID 44 (I): H 9.030 9.030 8.913 0.117 RESID 45 (F): N 125.390 125.390 128.058 -2.668 RESID 45 (F): HA 5.045 5.045 5.174 -0.129 RESID 45 (F): C 174.470 174.470 174.535 -0.065 RESID 45 (F): CA 57.020 57.020 56.854 0.166 RESID 45 (F): CB 43.760 43.760 43.343 0.417 RESID 45 (F): H 8.830 8.830 8.738 0.092 RESID 46 (A): N 132.200 132.200 129.783 2.417 RESID 46 (A): HA 3.690 3.690 3.618 0.072 RESID 46 (A): C 177.290 177.290 177.916 -0.626 RESID 46 (A): CA 52.540 52.540 52.893 -0.353 RESID 46 (A): CB 16.570 16.570 16.725 -0.155 RESID 46 (A): H 8.810 8.810 8.560 0.250 RESID 47 (G): N 102.340 102.340 103.278 -0.938 RESID 47 (G): C 173.810 173.810 174.780 -0.970 RESID 47 (G): CA 45.350 45.350 45.778 -0.428 RESID 47 (G): H 8.130 8.130 8.543 -0.413 RESID 48 (K): N 121.570 121.570 121.227 0.343 RESID 48 (K): HA 4.622 4.622 4.567 0.055 RESID 48 (K): C 174.700 174.700 175.427 -0.727 RESID 48 (K): CA 54.550 54.550 54.887 -0.337 RESID 48 (K): CB 34.530 34.530 34.028 0.502 RESID 48 (K): H 7.980 7.980 8.043 -0.063 RESID 49 (Q): N 122.410 122.410 124.723 -2.313 RESID 49 (Q): HA 4.560 4.560 4.192 0.368 RESID 49 (Q): C 175.670 175.670 175.078 0.592 RESID 49 (Q): CA 55.740 55.740 56.320 -0.580 RESID 49 (Q): CB 29.000 29.000 29.031 -0.031 RESID 49 (Q): H 8.600 8.600 8.639 -0.039 RESID 50 (L): N 125.520 125.520 130.326 -4.806 RESID 50 (L): HA 4.090 4.090 4.356 -0.266 RESID 50 (L): C 176.660 176.660 175.860 0.800 RESID 50 (L): CA 54.240 54.240 53.998 0.242 RESID 50 (L): CB 41.570 41.570 41.767 -0.197 RESID 50 (L): H 8.530 8.530 8.788 -0.258 RESID 51 (E): N 122.940 122.940 124.600 -1.660 RESID 51 (E): HA 4.488 4.488 4.450 0.038 RESID 51 (E): C 175.870 175.870 176.810 -0.940 RESID 51 (E): CA 55.960 55.960 55.451 0.509 RESID 51 (E): CB 31.570 31.570 31.503 0.067 RESID 51 (E): H 8.400 8.400 8.813 -0.413 RESID 52 (D): N 120.030 120.030 123.077 -3.047 RESID 52 (D): HA 4.359 4.359 4.497 -0.138 RESID 52 (D): C 177.330 177.330 177.967 -0.637 RESID 52 (D): CA 56.960 56.960 57.636 -0.676 RESID 52 (D): CB 40.850 40.850 40.908 -0.058 RESID 52 (D): H 8.160 8.160 8.919 -0.759 RESID 53 (G): N 106.660 106.660 106.501 0.159 RESID 53 (G): C 174.870 174.870 174.021 0.849 RESID 53 (G): CA 45.170 45.170 44.639 0.531 RESID 53 (G): H 9.390 9.390 8.396 0.994 RESID 54 (R): N 119.050 119.050 120.526 -1.476 RESID 54 (R): HA 4.695 4.695 4.595 0.100 RESID 54 (R): C 175.350 175.350 175.461 -0.111 RESID 54 (R): CA 54.390 54.390 54.858 -0.468 RESID 54 (R): CB 32.650 32.650 32.009 0.641 RESID 54 (R): H 7.460 7.460 7.374 0.086 RESID 55 (T): N 108.400 108.400 113.438 -5.038 RESID 55 (T): HA 5.240 5.240 4.834 0.406 RESID 55 (T): C 176.560 176.560 176.150 0.410 RESID 55 (T): CA 59.690 59.690 60.371 -0.681 RESID 55 (T): CB 72.260 72.260 70.636 1.624 RESID 55 (T): H 8.730 8.730 8.183 0.547 RESID 56 (L): N 117.920 117.920 121.882 -3.962 RESID 56 (L): HA 4.060 4.060 4.165 -0.105 RESID 56 (L): C 180.810 180.810 178.738 2.072 RESID 56 (L): CA 58.710 58.710 58.168 0.542 RESID 56 (L): CB 40.370 40.370 41.521 -1.151 RESID 56 (L): H 8.140 8.140 8.931 -0.791 RESID 57 (S): N 113.330 113.330 114.564 -1.234 RESID 57 (S): HA 4.370 4.370 4.217 0.153 RESID 57 (S): C 178.310 178.310 176.762 1.548 RESID 57 (S): CA 61.080 61.080 61.168 -0.088 RESID 57 (S): CB 62.530 62.530 62.779 -0.249 RESID 57 (S): H 8.470 8.470 8.580 -0.110 RESID 58 (D): N 124.190 124.190 122.986 1.204 RESID 58 (D): HA 4.296 4.296 4.303 -0.007 RESID 58 (D): C 177.400 177.400 177.632 -0.232 RESID 58 (D): CA 57.180 57.180 56.834 0.346 RESID 58 (D): CB 40.100 40.100 40.733 -0.632 RESID 58 (D): H 7.930 7.930 7.599 0.331 RESID 59 (Y): N 115.510 115.510 114.904 0.606 RESID 59 (Y): HA 4.670 4.670 4.483 0.187 RESID 59 (Y): C 174.700 174.700 175.381 -0.681 RESID 59 (Y): CA 58.250 58.250 58.894 -0.644 RESID 59 (Y): CB 40.070 40.070 38.476 1.594 RESID 59 (Y): H 7.250 7.250 7.388 -0.138 RESID 60 (N): N 115.900 115.900 116.138 -0.238 RESID 60 (N): HA 4.355 4.355 4.348 0.007 RESID 60 (N): C 174.340 174.340 174.468 -0.128 RESID 60 (N): CA 54.120 54.120 54.433 -0.313 RESID 60 (N): CB 37.410 37.410 36.968 0.442 RESID 60 (N): H 8.150 8.150 7.875 0.275 RESID 61 (I): N 118.600 118.600 120.218 -1.618 RESID 61 (I): HA 3.393 3.393 3.954 -0.561 RESID 61 (I): C 174.610 174.610 175.069 -0.459 RESID 61 (I): CA 62.420 62.420 62.026 0.394 RESID 61 (I): CB 36.740 36.740 38.043 -1.303 RESID 61 (I): H 7.250 7.250 8.200 -0.950 RESID 62 (Q): N 124.740 124.740 126.116 -1.376 RESID 62 (Q): HA 4.506 4.506 4.710 -0.204 RESID 62 (Q): C 175.970 175.970 174.971 0.999 RESID 62 (Q): CA 53.660 53.660 53.654 0.006 RESID 62 (Q): CB 31.650 31.650 31.551 0.099 RESID 62 (Q): H 7.610 7.610 8.110 -0.500 RESID 63 (K): N 120.300 120.300 120.098 0.202 RESID 63 (K): HA 4.001 4.001 4.181 -0.180 RESID 63 (K): C 175.810 175.810 177.153 -1.343 RESID 63 (K): CA 57.790 57.790 57.217 0.573 RESID 63 (K): CB 32.650 32.650 32.293 0.357 RESID 63 (K): H 8.490 8.490 8.373 0.117 RESID 64 (E): N 113.950 113.950 118.326 -4.376 RESID 64 (E): HA 3.465 3.465 3.774 -0.309 RESID 64 (E): C 175.250 175.250 176.075 -0.825 RESID 64 (E): CA 57.890 57.890 57.553 0.337 RESID 64 (E): CB 25.900 25.900 28.747 -2.846 RESID 64 (E): H 9.280 9.280 8.847 0.433 RESID 65 (S): N 114.730 114.730 115.240 -0.510 RESID 65 (S): HA 4.640 4.640 4.412 0.228 RESID 65 (S): C 172.160 172.160 173.266 -1.106 RESID 65 (S): CA 60.890 60.890 60.608 0.282 RESID 65 (S): CB 64.910 64.910 63.987 0.923 RESID 65 (S): H 7.670 7.670 7.262 0.408 RESID 66 (T): N 117.110 117.110 119.456 -2.346 RESID 66 (T): HA 5.270 5.270 5.201 0.069 RESID 66 (T): C 173.950 173.950 173.809 0.141 RESID 66 (T): CA 62.340 62.340 61.835 0.505 RESID 66 (T): CB 70.080 70.080 70.656 -0.576 RESID 66 (T): H 8.730 8.730 8.458 0.272 RESID 67 (L): N 127.110 127.110 125.705 1.405 RESID 67 (L): HA 5.060 5.060 4.743 0.317 RESID 67 (L): C 175.770 175.770 175.134 0.636 RESID 67 (L): CA 53.900 53.900 53.624 0.276 RESID 67 (L): CB 44.260 44.260 44.149 0.111 RESID 67 (L): H 9.410 9.410 9.108 0.302 RESID 68 (H): N 118.380 118.380 119.132 -0.752 RESID 68 (H): HA 5.240 5.240 5.073 0.167 RESID 68 (H): C 173.150 173.150 173.781 -0.631 RESID 68 (H): CA 55.000 55.000 55.104 -0.104 RESID 68 (H): CB 30.530 30.530 32.349 -1.819 RESID 68 (H): H 9.230 9.230 8.627 0.603 RESID 69 (L): N 124.460 124.460 126.203 -1.743 RESID 69 (L): HA 5.190 5.190 5.235 -0.045 RESID 69 (L): C 175.270 175.270 174.478 0.792 RESID 69 (L): CA 53.890 53.890 53.841 0.049 RESID 69 (L): CB 44.380 44.380 44.349 0.031 RESID 69 (L): H 8.340 8.340 8.475 -0.135 RESID 70 (V): N 126.940 126.940 124.131 2.809 RESID 70 (V): HA 4.350 4.350 4.452 -0.102 RESID 70 (V): C 174.000 174.000 173.806 0.194 RESID 70 (V): CA 60.800 60.800 59.802 0.998 RESID 70 (V): CB 34.910 34.910 36.397 -1.487 RESID 70 (V): H 9.200 9.200 8.908 0.292 RESID 71 (L): N 123.130 123.130 124.524 -1.394 RESID 71 (L): HA 5.060 5.060 5.308 -0.248 RESID 71 (L): C 177.830 177.830 176.773 1.057 RESID 71 (L): CA 53.940 53.940 52.658 1.282 RESID 71 (L): CB 42.850 42.850 43.389 -0.539 RESID 71 (L): H 8.120 8.120 8.264 -0.144 RESID 72 (R): N 123.490 123.490 123.674 -0.184 RESID 72 (R): HA 4.301 4.301 4.166 0.135 RESID 72 (R): C 175.350 175.350 176.063 -0.713 RESID 72 (R): CA 55.610 55.610 56.640 -1.030 RESID 72 (R): CB 31.350 31.350 30.264 1.086 RESID 72 (R): H 8.580 8.580 8.055 0.525 N HA C CA CB H RESID 3 (I): -1.024 -0.048 -0.638 0.380 0.148 -0.363 RESID 4 (F): -0.250 0.124 0.164 -0.147 -0.283 0.095 RESID 5 (V): -1.485 0.012 -0.525 -0.436 -0.362 0.197 RESID 6 (K): -0.231 0.451 0.477 0.606 0.966 -0.124 RESID 7 (T): 1.840 0.267 0.462 0.510 -0.204 0.491 RESID 8 (L): -0.610 0.213 0.570 -0.589 -0.007 0.286 RESID 9 (T): -1.484 0.179 -0.354 -0.370 0.280 -0.164 RESID 10 (G): -2.517 ----- -0.134 0.026 ----- -0.504 RESID 11 (K): -0.616 0.220 -0.290 -0.193 0.369 -0.416 RESID 12 (T): -2.583 0.482 0.117 -0.891 0.559 0.355 RESID 13 (I): -1.387 0.052 -0.193 1.428 2.007 0.361 RESID 14 (T): -1.864 0.228 0.090 -0.941 -0.148 0.162 RESID 15 (L): -3.523 0.057 -0.480 -0.900 1.304 -0.368 RESID 16 (E): -1.134 -0.414 0.008 -0.563 -1.413 -0.490 RESID 17 (V): -0.960 -0.318 -0.891 -0.120 1.258 0.061 RESID 18 (E): -2.960 0.345 0.757 -0.392 0.401 -0.258 RESID 19 (P): ----- -0.080 -1.906 0.095 0.036 ----- RESID 20 (S): -5.408 0.123 0.599 -1.203 0.643 -1.239 RESID 21 (D): -1.030 -0.093 0.311 0.913 -0.881 0.326 RESID 22 (T): -4.778 0.067 0.374 -1.463 0.400 -0.303 RESID 23 (I): -1.808 -0.068 1.274 -0.581 -1.741 -0.038 RESID 24 (E): -0.452 0.108 -0.153 0.141 -1.121 1.590 RESID 25 (N): 3.137 0.045 0.328 0.007 -0.224 0.138 RESID 26 (V): 1.304 -0.291 0.286 1.636 -0.781 -0.168 RESID 27 (K): -0.951 0.382 1.857 -0.086 1.530 0.165 RESID 28 (A): 1.044 -0.051 1.321 0.588 -0.795 0.138 RESID 29 (K): 1.047 0.166 1.295 0.355 1.042 0.427 RESID 30 (I): 1.772 -0.249 0.781 1.988 -0.420 0.809 RESID 31 (Q): 2.401 -0.299 0.293 0.959 -0.797 0.618 RESID 32 (D): 0.608 -0.114 -0.366 0.809 -0.196 -0.017 RESID 33 (K): -2.607 -0.039 0.030 -0.116 -0.013 -0.102 RESID 34 (E): -0.372 0.101 1.110 -0.203 1.422 0.716 RESID 35 (G): -0.347 ----- -0.673 -0.069 ----- 0.581 RESID 36 (I): -2.079 0.144 -0.636 -0.595 2.294 -1.536 RESID 37 (P): ----- -0.299 0.919 0.886 0.055 ----- RESID 38 (P): ----- -0.026 0.365 0.600 1.115 ----- RESID 39 (D): -2.399 0.072 -0.918 -1.224 -1.012 -0.070 RESID 40 (Q): -1.185 0.102 -1.398 -0.412 0.682 -0.239 RESID 41 (Q): -1.955 0.018 0.956 -0.496 2.782 0.090 RESID 42 (R): 0.597 -0.115 -0.290 0.302 -1.775 -0.278 RESID 43 (L): -1.300 ----- 0.266 -1.350 0.837 -0.032 RESID 44 (I): 1.513 -0.265 2.588 -0.727 0.191 0.117 RESID 45 (F): -2.668 -0.129 -0.065 0.166 0.417 0.092 RESID 46 (A): 2.417 0.072 -0.626 -0.353 -0.155 0.250 RESID 47 (G): -0.938 ----- -0.970 -0.428 ----- -0.413 RESID 48 (K): 0.343 0.055 -0.727 -0.337 0.502 -0.063 RESID 49 (Q): -2.313 0.368 0.592 -0.580 -0.031 -0.039 RESID 50 (L): -4.806 -0.266 0.800 0.242 -0.197 -0.258 RESID 51 (E): -1.660 0.038 -0.940 0.509 0.067 -0.413 RESID 52 (D): -3.047 -0.138 -0.637 -0.676 -0.058 -0.759 RESID 53 (G): 0.159 ----- 0.849 0.531 ----- 0.994 RESID 54 (R): -1.476 0.100 -0.111 -0.468 0.641 0.086 RESID 55 (T): -5.038 0.406 0.410 -0.681 1.624 0.547 RESID 56 (L): -3.962 -0.105 2.072 0.542 -1.151 -0.791 RESID 57 (S): -1.234 0.153 1.548 -0.088 -0.249 -0.110 RESID 58 (D): 1.204 -0.007 -0.232 0.346 -0.632 0.331 RESID 59 (Y): 0.606 0.187 -0.681 -0.644 1.594 -0.138 RESID 60 (N): -0.238 0.007 -0.128 -0.313 0.442 0.275 RESID 61 (I): -1.618 -0.561 -0.459 0.394 -1.303 -0.950 RESID 62 (Q): -1.376 -0.204 0.999 0.006 0.099 -0.500 RESID 63 (K): 0.202 -0.180 -1.343 0.573 0.357 0.117 RESID 64 (E): -4.376 -0.309 -0.825 0.337 -2.846 0.433 RESID 65 (S): -0.510 0.228 -1.106 0.282 0.923 0.408 RESID 66 (T): -2.346 0.069 0.141 0.505 -0.576 0.272 RESID 67 (L): 1.405 0.317 0.636 0.276 0.111 0.302 RESID 68 (H): -0.752 0.167 -0.631 -0.104 -1.819 0.603 RESID 69 (L): -1.743 -0.045 0.792 0.049 0.031 -0.135 RESID 70 (V): 2.809 -0.102 0.194 0.998 -1.487 0.292 RESID 71 (L): -1.394 -0.248 1.057 1.282 -0.539 -0.144 RESID 72 (R): -0.184 0.135 -0.713 -1.030 1.086 0.525 DATA CS_STAT_INFO N RMS: 2.130 ppm Count: 68 Average Difference: 0.951 +/- 1.920 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 74 Average Difference: -0.047 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 71 Average Difference: -0.119 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 0.695 ppm Count: 71 Average Difference: 0.000 +/- 0.700 ppm DATA CS_STAT_INFO CB RMS: 1.025 ppm Count: 67 Average Difference: -0.069 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 68 Average Difference: -0.034 +/- 0.496 ppm ############################################################################ For conformer 200: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.419 3.801 RESID 2 (Q): HA 5.249 5.249 5.310 -0.061 RESID 2 (Q): C 175.920 175.920 175.786 0.134 RESID 2 (Q): CA 55.080 55.080 54.709 0.371 RESID 2 (Q): CB 30.760 30.760 30.404 0.356 RESID 2 (Q): H 8.900 8.900 8.305 0.595 RESID 3 (I): N 115.340 115.340 116.524 -1.184 RESID 3 (I): HA 4.213 4.213 4.756 -0.543 RESID 3 (I): C 172.450 172.450 173.877 -1.427 RESID 3 (I): CA 59.570 59.570 58.962 0.607 RESID 3 (I): CB 42.210 42.210 41.560 0.650 RESID 3 (I): H 8.320 8.320 8.531 -0.211 RESID 4 (F): N 118.110 118.110 118.935 -0.825 RESID 4 (F): HA 5.630 5.630 5.294 0.336 RESID 4 (F): C 175.320 175.320 175.153 0.167 RESID 4 (F): CA 55.210 55.210 56.269 -1.058 RESID 4 (F): CB 41.480 41.480 42.204 -0.724 RESID 4 (F): H 8.610 8.610 8.734 -0.124 RESID 5 (V): N 121.000 121.000 122.557 -1.557 RESID 5 (V): HA 4.725 4.725 4.881 -0.156 RESID 5 (V): C 174.870 174.870 174.394 0.476 RESID 5 (V): CA 60.620 60.620 61.309 -0.689 RESID 5 (V): CB 34.230 34.230 33.859 0.371 RESID 5 (V): H 9.300 9.300 9.292 0.008 RESID 6 (K): N 127.520 127.520 128.734 -1.214 RESID 6 (K): HA 5.367 5.367 5.305 0.062 RESID 6 (K): C 177.140 177.140 175.269 1.871 RESID 6 (K): CA 54.520 54.520 54.201 0.319 RESID 6 (K): CB 35.050 35.050 36.622 -1.572 RESID 6 (K): H 8.820 8.820 9.322 -0.502 RESID 7 (T): N 115.400 115.400 114.887 0.513 RESID 7 (T): HA 4.970 4.970 4.941 0.029 RESID 7 (T): C 176.910 176.910 175.409 1.501 RESID 7 (T): CA 60.470 60.470 59.948 0.522 RESID 7 (T): CB 70.630 70.630 71.853 -1.223 RESID 7 (T): H 8.730 8.730 8.579 0.151 RESID 8 (L): N 121.330 121.330 122.473 -1.143 RESID 8 (L): HA 4.310 4.310 4.350 -0.040 RESID 8 (L): C 178.800 178.800 177.134 1.666 RESID 8 (L): CA 57.580 57.580 56.592 0.988 RESID 8 (L): CB 41.970 41.970 42.384 -0.414 RESID 8 (L): H 9.100 9.100 9.247 -0.147 RESID 9 (T): N 105.590 105.590 108.743 -3.153 RESID 9 (T): HA 4.428 4.428 4.327 0.101 RESID 9 (T): C 175.520 175.520 175.494 0.026 RESID 9 (T): CA 61.400 61.400 61.834 -0.434 RESID 9 (T): CB 69.140 69.140 67.878 1.262 RESID 9 (T): H 7.630 7.630 7.796 -0.166 RESID 10 (G): N 108.890 108.890 109.301 -0.411 RESID 10 (G): C 174.070 174.070 173.869 0.201 RESID 10 (G): CA 45.460 45.460 45.106 0.354 RESID 10 (G): H 7.810 7.810 7.893 -0.083 RESID 11 (K): N 121.600 121.600 121.418 0.182 RESID 11 (K): HA 4.361 4.361 4.679 -0.318 RESID 11 (K): C 175.940 175.940 175.789 0.151 RESID 11 (K): CA 56.280 56.280 54.982 1.298 RESID 11 (K): CB 33.200 33.200 34.510 -1.310 RESID 11 (K): H 7.280 7.280 8.135 -0.855 RESID 12 (T): N 120.440 120.440 120.167 0.273 RESID 12 (T): HA 5.046 5.046 5.341 -0.295 RESID 12 (T): C 174.320 174.320 174.169 0.151 RESID 12 (T): CA 62.390 62.390 61.298 1.091 RESID 12 (T): CB 69.910 69.910 70.269 -0.359 RESID 12 (T): H 8.650 8.650 8.383 0.267 RESID 13 (I): N 127.110 127.110 122.715 4.395 RESID 13 (I): HA 4.544 4.544 4.845 -0.301 RESID 13 (I): C 175.220 175.220 174.109 1.111 RESID 13 (I): CA 59.980 59.980 59.549 0.431 RESID 13 (I): CB 40.950 40.950 41.410 -0.460 RESID 13 (I): H 9.450 9.450 9.137 0.313 RESID 14 (T): N 121.520 121.520 121.578 -0.058 RESID 14 (T): HA 4.964 4.964 4.801 0.163 RESID 14 (T): C 173.790 173.790 173.607 0.183 RESID 14 (T): CA 61.940 61.940 61.612 0.328 RESID 14 (T): CB 69.650 69.650 69.659 -0.009 RESID 14 (T): H 8.710 8.710 8.437 0.273 RESID 15 (L): N 124.800 124.800 126.393 -1.593 RESID 15 (L): HA 4.780 4.780 4.806 -0.026 RESID 15 (L): C 174.670 174.670 175.263 -0.593 RESID 15 (L): CA 52.830 52.830 53.338 -0.508 RESID 15 (L): CB 47.070 47.070 46.433 0.637 RESID 15 (L): H 8.710 8.710 8.479 0.231 RESID 16 (E): N 122.160 122.160 122.871 -0.711 RESID 16 (E): HA 4.917 4.917 5.429 -0.512 RESID 16 (E): C 175.860 175.860 175.729 0.131 RESID 16 (E): CA 54.820 54.820 54.675 0.145 RESID 16 (E): CB 29.450 29.450 30.519 -1.069 RESID 16 (E): H 8.140 8.140 8.579 -0.439 RESID 17 (V): N 117.210 117.210 119.724 -2.514 RESID 17 (V): HA 4.714 4.714 4.864 -0.150 RESID 17 (V): C 174.160 174.160 174.661 -0.501 RESID 17 (V): CA 58.430 58.430 59.386 -0.956 RESID 17 (V): CB 36.400 36.400 35.339 1.061 RESID 17 (V): H 8.900 8.900 8.639 0.261 RESID 18 (E): N 118.990 118.990 122.643 -3.653 RESID 18 (E): HA 5.079 5.079 4.792 0.287 RESID 18 (E): C 176.160 176.160 175.906 0.254 RESID 18 (E): CA 52.720 52.720 53.416 -0.696 RESID 18 (E): CB 30.310 30.310 30.574 -0.264 RESID 18 (E): H 8.640 8.640 8.082 0.558 RESID 19 (P): HA 4.141 4.141 4.296 -0.155 RESID 19 (P): C 175.310 175.310 177.269 -1.959 RESID 19 (P): CA 65.470 65.470 65.663 -0.193 RESID 19 (P): CB 31.950 31.950 31.975 -0.025 RESID 20 (S): N 103.400 103.400 111.221 -7.821 RESID 20 (S): HA 4.370 4.370 4.389 -0.019 RESID 20 (S): C 174.660 174.660 174.012 0.648 RESID 20 (S): CA 57.400 57.400 58.526 -1.126 RESID 20 (S): CB 63.370 63.370 62.801 0.569 RESID 20 (S): H 7.040 7.040 8.317 -1.277 RESID 21 (D): N 123.480 123.480 122.850 0.630 RESID 21 (D): HA 4.695 4.695 4.811 -0.116 RESID 21 (D): C 176.360 176.360 175.978 0.382 RESID 21 (D): CA 55.700 55.700 54.505 1.195 RESID 21 (D): CB 40.800 40.800 41.678 -0.878 RESID 21 (D): H 8.030 8.030 7.730 0.300 RESID 22 (T): N 108.800 108.800 112.949 -4.149 RESID 22 (T): HA 4.920 4.920 4.573 0.347 RESID 22 (T): C 176.750 176.750 175.861 0.889 RESID 22 (T): CA 59.690 59.690 61.605 -1.915 RESID 22 (T): CB 71.200 71.200 70.648 0.552 RESID 22 (T): H 7.900 7.900 8.243 -0.343 RESID 23 (I): N 121.190 121.190 121.750 -0.560 RESID 23 (I): HA 3.657 3.657 3.982 -0.325 RESID 23 (I): C 179.040 179.040 177.872 1.168 RESID 23 (I): CA 62.260 62.260 62.227 0.033 RESID 23 (I): CB 34.350 34.350 36.606 -2.256 RESID 23 (I): H 8.560 8.560 8.322 0.238 RESID 24 (E): N 120.830 120.830 121.675 -0.845 RESID 24 (E): HA 3.917 3.917 3.852 0.066 RESID 24 (E): C 178.640 178.640 178.655 -0.015 RESID 24 (E): CA 60.220 60.220 60.133 0.087 RESID 24 (E): CB 28.280 28.280 29.431 -1.151 RESID 24 (E): H 9.760 9.760 8.282 1.478 RESID 25 (N): N 120.570 120.570 117.529 3.041 RESID 25 (N): HA 4.525 4.525 4.533 -0.008 RESID 25 (N): C 178.380 178.380 177.876 0.504 RESID 25 (N): CA 56.060 56.060 56.027 0.033 RESID 25 (N): CB 38.450 38.450 38.702 -0.251 RESID 25 (N): H 7.920 7.920 7.534 0.386 RESID 26 (V): N 121.710 121.710 120.176 1.534 RESID 26 (V): HA 3.397 3.397 3.628 -0.231 RESID 26 (V): C 177.950 177.950 177.964 -0.014 RESID 26 (V): CA 67.660 67.660 66.353 1.307 RESID 26 (V): CB 30.840 30.840 30.825 0.015 RESID 26 (V): H 8.070 8.070 8.318 -0.248 RESID 27 (K): N 118.860 118.860 119.842 -0.982 RESID 27 (K): HA 4.580 4.580 4.154 0.426 RESID 27 (K): C 180.550 180.550 179.150 1.400 RESID 27 (K): CA 59.250 59.250 59.741 -0.491 RESID 27 (K): CB 33.730 33.730 32.105 1.625 RESID 27 (K): H 8.560 8.560 8.375 0.185 RESID 28 (A): N 123.440 123.440 121.852 1.588 RESID 28 (A): HA 4.160 4.160 4.257 -0.097 RESID 28 (A): C 180.300 180.300 179.090 1.210 RESID 28 (A): CA 55.370 55.370 54.473 0.897 RESID 28 (A): CB 17.710 17.710 18.497 -0.787 RESID 28 (A): H 8.060 8.060 7.898 0.162 RESID 29 (K): N 119.940 119.940 120.113 -0.173 RESID 29 (K): HA 4.207 4.207 3.997 0.210 RESID 29 (K): C 180.320 180.320 179.035 1.285 RESID 29 (K): CA 59.650 59.650 59.605 0.045 RESID 29 (K): CB 33.290 33.290 32.364 0.926 RESID 29 (K): H 7.850 7.850 8.015 -0.165 RESID 30 (I): N 121.080 121.080 120.051 1.029 RESID 30 (I): HA 3.507 3.507 3.639 -0.132 RESID 30 (I): C 178.310 178.310 177.254 1.056 RESID 30 (I): CA 66.150 66.150 65.580 0.570 RESID 30 (I): CB 36.800 36.800 37.718 -0.918 RESID 30 (I): H 8.280 8.280 8.308 -0.028 RESID 31 (Q): N 123.490 123.490 120.486 3.004 RESID 31 (Q): HA 3.829 3.829 3.977 -0.148 RESID 31 (Q): C 178.890 178.890 178.227 0.663 RESID 31 (Q): CA 60.000 60.000 59.513 0.487 RESID 31 (Q): CB 27.720 27.720 28.435 -0.715 RESID 31 (Q): H 8.580 8.580 8.154 0.426 RESID 32 (D): N 119.360 119.360 120.101 -0.741 RESID 32 (D): HA 4.354 4.354 4.344 0.010 RESID 32 (D): C 177.250 177.250 178.253 -1.003 RESID 32 (D): CA 57.190 57.190 57.096 0.094 RESID 32 (D): CB 40.580 40.580 40.801 -0.221 RESID 32 (D): H 8.010 8.010 8.136 -0.126 RESID 33 (K): N 115.130 115.130 118.241 -3.111 RESID 33 (K): HA 4.337 4.337 4.214 0.123 RESID 33 (K): C 177.870 177.870 178.357 -0.487 RESID 33 (K): CA 58.050 58.050 58.124 -0.074 RESID 33 (K): CB 34.170 34.170 33.076 1.094 RESID 33 (K): H 7.430 7.430 7.603 -0.173 RESID 34 (E): N 113.870 113.870 114.118 -0.248 RESID 34 (E): HA 4.625 4.625 4.517 0.108 RESID 34 (E): C 177.840 177.840 176.970 0.870 RESID 34 (E): CA 55.170 55.170 55.457 -0.287 RESID 34 (E): CB 32.660 32.660 31.927 0.733 RESID 34 (E): H 8.740 8.740 8.238 0.502 RESID 35 (G): N 108.650 108.650 109.096 -0.446 RESID 35 (G): C 173.960 173.960 174.142 -0.182 RESID 35 (G): CA 46.080 46.080 45.899 0.181 RESID 35 (G): H 8.530 8.530 8.441 0.089 RESID 36 (I): N 119.880 119.880 121.551 -1.671 RESID 36 (I): HA 4.445 4.445 4.287 0.158 RESID 36 (I): C 173.590 173.590 174.034 -0.444 RESID 36 (I): CA 57.750 57.750 58.043 -0.293 RESID 36 (I): CB 40.580 40.580 38.816 1.764 RESID 36 (I): H 6.150 6.150 7.603 -1.453 RESID 37 (P): HA 4.634 4.634 4.471 0.163 RESID 37 (P): C 176.940 176.940 176.056 0.884 RESID 37 (P): CA 61.660 61.660 62.227 -0.567 RESID 37 (P): CB 31.850 31.850 31.513 0.337 RESID 38 (P): HA 4.117 4.117 4.113 0.004 RESID 38 (P): C 178.320 178.320 178.646 -0.326 RESID 38 (P): CA 66.260 66.260 65.811 0.449 RESID 38 (P): CB 32.890 32.890 31.883 1.007 RESID 39 (D): N 113.380 113.380 115.717 -2.337 RESID 39 (D): HA 4.430 4.430 4.346 0.084 RESID 39 (D): C 177.090 177.090 177.315 -0.225 RESID 39 (D): CA 55.640 55.640 56.612 -0.972 RESID 39 (D): CB 39.540 39.540 40.412 -0.872 RESID 39 (D): H 8.550 8.550 8.528 0.022 RESID 40 (Q): N 116.780 116.780 115.871 0.909 RESID 40 (Q): HA 4.464 4.464 4.278 0.186 RESID 40 (Q): C 175.380 175.380 175.308 0.072 RESID 40 (Q): CA 55.640 55.640 56.005 -0.365 RESID 40 (Q): CB 30.140 30.140 29.160 0.980 RESID 40 (Q): H 7.820 7.820 7.742 0.078 RESID 41 (Q): N 117.720 117.720 116.058 1.662 RESID 41 (Q): HA 4.244 4.244 5.242 -0.998 RESID 41 (Q): C 176.300 176.300 174.496 1.804 RESID 41 (Q): CA 56.470 56.470 53.954 2.516 RESID 41 (Q): CB 31.650 31.650 32.104 -0.454 RESID 41 (Q): H 7.480 7.480 7.521 -0.041 RESID 42 (R): N 122.680 122.680 122.221 0.459 RESID 42 (R): HA 4.500 4.500 4.617 -0.117 RESID 42 (R): C 174.050 174.050 174.534 -0.484 RESID 42 (R): CA 55.050 55.050 54.791 0.259 RESID 42 (R): CB 31.750 31.750 33.060 -1.310 RESID 42 (R): H 8.530 8.530 8.326 0.204 RESID 43 (L): N 124.040 124.040 125.476 -1.436 RESID 43 (L): C 175.290 175.290 175.403 -0.113 RESID 43 (L): CA 52.980 52.980 53.748 -0.769 RESID 43 (L): CB 45.790 45.790 42.794 2.996 RESID 43 (L): H 8.820 8.820 8.799 0.021 RESID 44 (I): N 121.920 121.920 124.158 -2.238 RESID 44 (I): HA 4.992 4.992 4.893 0.099 RESID 44 (I): C 176.060 176.060 174.628 1.432 RESID 44 (I): CA 58.980 58.980 59.219 -0.239 RESID 44 (I): CB 41.420 41.420 38.672 2.748 RESID 44 (I): H 9.030 9.030 9.163 -0.133 RESID 45 (F): N 125.390 125.390 127.776 -2.386 RESID 45 (F): HA 5.045 5.045 4.955 0.090 RESID 45 (F): C 174.470 174.470 174.868 -0.398 RESID 45 (F): CA 57.020 57.020 55.966 1.054 RESID 45 (F): CB 43.760 43.760 43.310 0.449 RESID 45 (F): H 8.830 8.830 8.983 -0.153 RESID 46 (A): N 132.200 132.200 129.432 2.768 RESID 46 (A): HA 3.690 3.690 3.604 0.086 RESID 46 (A): C 177.290 177.290 177.453 -0.163 RESID 46 (A): CA 52.540 52.540 52.755 -0.215 RESID 46 (A): CB 16.570 16.570 16.420 0.150 RESID 46 (A): H 8.810 8.810 8.583 0.227 RESID 47 (G): N 102.340 102.340 103.552 -1.212 RESID 47 (G): C 173.810 173.810 174.188 -0.378 RESID 47 (G): CA 45.350 45.350 45.139 0.211 RESID 47 (G): H 8.130 8.130 8.355 -0.225 RESID 48 (K): N 121.570 121.570 122.229 -0.659 RESID 48 (K): HA 4.622 4.622 4.697 -0.075 RESID 48 (K): C 174.700 174.700 174.778 -0.078 RESID 48 (K): CA 54.550 54.550 54.687 -0.137 RESID 48 (K): CB 34.530 34.530 35.059 -0.529 RESID 48 (K): H 7.980 7.980 8.065 -0.085 RESID 49 (Q): N 122.410 122.410 124.791 -2.381 RESID 49 (Q): HA 4.560 4.560 4.620 -0.060 RESID 49 (Q): C 175.670 175.670 175.205 0.465 RESID 49 (Q): CA 55.740 55.740 56.154 -0.414 RESID 49 (Q): CB 29.000 29.000 29.191 -0.191 RESID 49 (Q): H 8.600 8.600 8.537 0.063 RESID 50 (L): N 125.520 125.520 127.572 -2.052 RESID 50 (L): HA 4.090 4.090 4.212 -0.122 RESID 50 (L): C 176.660 176.660 175.740 0.920 RESID 50 (L): CA 54.240 54.240 53.987 0.253 RESID 50 (L): CB 41.570 41.570 42.874 -1.304 RESID 50 (L): H 8.530 8.530 8.680 -0.150 RESID 51 (E): N 122.940 122.940 120.409 2.531 RESID 51 (E): HA 4.488 4.488 4.647 -0.159 RESID 51 (E): C 175.870 175.870 176.944 -1.074 RESID 51 (E): CA 55.960 55.960 55.096 0.863 RESID 51 (E): CB 31.570 31.570 33.800 -2.230 RESID 51 (E): H 8.400 8.400 8.111 0.289 RESID 52 (D): N 120.030 120.030 123.287 -3.257 RESID 52 (D): HA 4.359 4.359 4.423 -0.064 RESID 52 (D): C 177.330 177.330 177.833 -0.503 RESID 52 (D): CA 56.960 56.960 58.464 -1.504 RESID 52 (D): CB 40.850 40.850 40.750 0.100 RESID 52 (D): H 8.160 8.160 8.852 -0.693 RESID 53 (G): N 106.660 106.660 105.256 1.404 RESID 53 (G): C 174.870 174.870 174.053 0.817 RESID 53 (G): CA 45.170 45.170 44.871 0.299 RESID 53 (G): H 9.390 9.390 8.435 0.955 RESID 54 (R): N 119.050 119.050 120.874 -1.824 RESID 54 (R): HA 4.695 4.695 4.711 -0.016 RESID 54 (R): C 175.350 175.350 175.633 -0.283 RESID 54 (R): CA 54.390 54.390 54.305 0.085 RESID 54 (R): CB 32.650 32.650 33.520 -0.870 RESID 54 (R): H 7.460 7.460 7.393 0.067 RESID 55 (T): N 108.400 108.400 112.334 -3.934 RESID 55 (T): HA 5.240 5.240 4.805 0.435 RESID 55 (T): C 176.560 176.560 176.057 0.503 RESID 55 (T): CA 59.690 59.690 60.490 -0.800 RESID 55 (T): CB 72.260 72.260 70.760 1.500 RESID 55 (T): H 8.730 8.730 9.068 -0.338 RESID 56 (L): N 117.920 117.920 120.609 -2.689 RESID 56 (L): HA 4.060 4.060 4.173 -0.113 RESID 56 (L): C 180.810 180.810 179.107 1.703 RESID 56 (L): CA 58.710 58.710 57.849 0.861 RESID 56 (L): CB 40.370 40.370 41.586 -1.216 RESID 56 (L): H 8.140 8.140 8.520 -0.380 RESID 57 (S): N 113.330 113.330 115.826 -2.496 RESID 57 (S): HA 4.370 4.370 4.115 0.255 RESID 57 (S): C 178.310 178.310 177.052 1.258 RESID 57 (S): CA 61.080 61.080 62.051 -0.971 RESID 57 (S): CB 62.530 62.530 62.753 -0.223 RESID 57 (S): H 8.470 8.470 8.479 -0.009 RESID 58 (D): N 124.190 124.190 122.383 1.807 RESID 58 (D): HA 4.296 4.296 4.331 -0.035 RESID 58 (D): C 177.400 177.400 177.630 -0.230 RESID 58 (D): CA 57.180 57.180 56.760 0.420 RESID 58 (D): CB 40.100 40.100 40.422 -0.322 RESID 58 (D): H 7.930 7.930 7.852 0.078 RESID 59 (Y): N 115.510 115.510 115.679 -0.169 RESID 59 (Y): HA 4.670 4.670 4.606 0.064 RESID 59 (Y): C 174.700 174.700 174.751 -0.051 RESID 59 (Y): CA 58.250 58.250 57.294 0.956 RESID 59 (Y): CB 40.070 40.070 37.984 2.086 RESID 59 (Y): H 7.250 7.250 7.409 -0.159 RESID 60 (N): N 115.900 115.900 114.474 1.426 RESID 60 (N): HA 4.355 4.355 4.403 -0.048 RESID 60 (N): C 174.340 174.340 174.394 -0.054 RESID 60 (N): CA 54.120 54.120 54.562 -0.442 RESID 60 (N): CB 37.410 37.410 37.291 0.118 RESID 60 (N): H 8.150 8.150 7.809 0.341 RESID 61 (I): N 118.600 118.600 120.213 -1.613 RESID 61 (I): HA 3.393 3.393 3.748 -0.355 RESID 61 (I): C 174.610 174.610 175.463 -0.853 RESID 61 (I): CA 62.420 62.420 60.283 2.137 RESID 61 (I): CB 36.740 36.740 36.813 -0.073 RESID 61 (I): H 7.250 7.250 7.848 -0.598 RESID 62 (Q): N 124.740 124.740 125.304 -0.564 RESID 62 (Q): HA 4.506 4.506 4.666 -0.160 RESID 62 (Q): C 175.970 175.970 176.112 -0.142 RESID 62 (Q): CA 53.660 53.660 52.858 0.803 RESID 62 (Q): CB 31.650 31.650 31.067 0.583 RESID 62 (Q): H 7.610 7.610 7.808 -0.198 RESID 63 (K): N 120.300 120.300 121.745 -1.445 RESID 63 (K): HA 4.001 4.001 4.061 -0.060 RESID 63 (K): C 175.810 175.810 177.216 -1.406 RESID 63 (K): CA 57.790 57.790 57.580 0.210 RESID 63 (K): CB 32.650 32.650 31.391 1.259 RESID 63 (K): H 8.490 8.490 8.560 -0.070 RESID 64 (E): N 113.950 113.950 120.778 -6.828 RESID 64 (E): HA 3.465 3.465 4.025 -0.560 RESID 64 (E): C 175.250 175.250 176.309 -1.059 RESID 64 (E): CA 57.890 57.890 58.178 -0.288 RESID 64 (E): CB 25.900 25.900 28.569 -2.669 RESID 64 (E): H 9.280 9.280 8.794 0.486 RESID 65 (S): N 114.730 114.730 115.526 -0.796 RESID 65 (S): HA 4.640 4.640 4.498 0.142 RESID 65 (S): C 172.160 172.160 173.758 -1.598 RESID 65 (S): CA 60.890 60.890 59.979 0.911 RESID 65 (S): CB 64.910 64.910 64.108 0.802 RESID 65 (S): H 7.670 7.670 7.851 -0.181 RESID 66 (T): N 117.110 117.110 120.033 -2.923 RESID 66 (T): HA 5.270 5.270 5.248 0.022 RESID 66 (T): C 173.950 173.950 174.424 -0.474 RESID 66 (T): CA 62.340 62.340 61.931 0.409 RESID 66 (T): CB 70.080 70.080 70.190 -0.110 RESID 66 (T): H 8.730 8.730 8.505 0.225 RESID 67 (L): N 127.110 127.110 127.917 -0.807 RESID 67 (L): HA 5.060 5.060 4.679 0.381 RESID 67 (L): C 175.770 175.770 175.486 0.284 RESID 67 (L): CA 53.900 53.900 54.102 -0.202 RESID 67 (L): CB 44.260 44.260 43.633 0.627 RESID 67 (L): H 9.410 9.410 9.279 0.131 RESID 68 (H): N 118.380 118.380 121.786 -3.406 RESID 68 (H): HA 5.240 5.240 5.632 -0.392 RESID 68 (H): C 173.150 173.150 173.649 -0.499 RESID 68 (H): CA 55.000 55.000 54.026 0.974 RESID 68 (H): CB 30.530 30.530 32.623 -2.093 RESID 68 (H): H 9.230 9.230 8.925 0.305 RESID 69 (L): N 124.460 124.460 128.974 -4.514 RESID 69 (L): HA 5.190 5.190 5.100 0.090 RESID 69 (L): C 175.270 175.270 174.406 0.864 RESID 69 (L): CA 53.890 53.890 53.460 0.430 RESID 69 (L): CB 44.380 44.380 44.052 0.328 RESID 69 (L): H 8.340 8.340 7.902 0.438 RESID 70 (V): N 126.940 126.940 127.362 -0.422 RESID 70 (V): HA 4.350 4.350 4.457 -0.107 RESID 70 (V): C 174.000 174.000 174.576 -0.576 RESID 70 (V): CA 60.800 60.800 61.068 -0.268 RESID 70 (V): CB 34.910 34.910 34.546 0.364 RESID 70 (V): H 9.200 9.200 8.830 0.370 RESID 71 (L): N 123.130 123.130 125.218 -2.088 RESID 71 (L): HA 5.060 5.060 5.051 0.009 RESID 71 (L): C 177.830 177.830 176.803 1.027 RESID 71 (L): CA 53.940 53.940 53.085 0.855 RESID 71 (L): CB 42.850 42.850 44.165 -1.315 RESID 71 (L): H 8.120 8.120 8.410 -0.290 RESID 72 (R): N 123.490 123.490 122.523 0.967 RESID 72 (R): HA 4.301 4.301 4.213 0.088 RESID 72 (R): C 175.350 175.350 175.773 -0.423 RESID 72 (R): CA 55.610 55.610 56.109 -0.499 RESID 72 (R): CB 31.350 31.350 31.084 0.266 RESID 72 (R): H 8.580 8.580 8.105 0.475 N HA C CA CB H RESID 3 (I): -1.184 -0.543 -1.427 0.607 0.650 -0.211 RESID 4 (F): -0.825 0.336 0.167 -1.058 -0.724 -0.124 RESID 5 (V): -1.557 -0.156 0.476 -0.689 0.371 0.008 RESID 6 (K): -1.214 0.062 1.871 0.319 -1.572 -0.502 RESID 7 (T): 0.513 0.029 1.501 0.522 -1.223 0.151 RESID 8 (L): -1.143 -0.040 1.666 0.988 -0.414 -0.147 RESID 9 (T): -3.153 0.101 0.026 -0.434 1.262 -0.166 RESID 10 (G): -0.411 ----- 0.201 0.354 ----- -0.083 RESID 11 (K): 0.182 -0.318 0.151 1.298 -1.310 -0.855 RESID 12 (T): 0.273 -0.295 0.151 1.091 -0.359 0.267 RESID 13 (I): 4.395 -0.301 1.111 0.431 -0.460 0.313 RESID 14 (T): -0.058 0.163 0.183 0.328 -0.009 0.273 RESID 15 (L): -1.593 -0.026 -0.593 -0.508 0.637 0.231 RESID 16 (E): -0.711 -0.512 0.131 0.145 -1.069 -0.439 RESID 17 (V): -2.514 -0.150 -0.501 -0.956 1.061 0.261 RESID 18 (E): -3.653 0.287 0.254 -0.696 -0.264 0.558 RESID 19 (P): ----- -0.155 -1.959 -0.193 -0.025 ----- RESID 20 (S): -7.821 -0.019 0.648 -1.126 0.569 -1.277 RESID 21 (D): 0.630 -0.116 0.382 1.195 -0.878 0.300 RESID 22 (T): -4.149 0.347 0.889 -1.915 0.552 -0.343 RESID 23 (I): -0.560 -0.325 1.168 0.033 -2.256 0.238 RESID 24 (E): -0.845 0.066 -0.015 0.087 -1.151 1.478 RESID 25 (N): 3.041 -0.008 0.504 0.033 -0.251 0.386 RESID 26 (V): 1.534 -0.231 -0.014 1.307 0.015 -0.248 RESID 27 (K): -0.982 0.426 1.400 -0.491 1.625 0.185 RESID 28 (A): 1.588 -0.097 1.210 0.897 -0.787 0.162 RESID 29 (K): -0.173 0.210 1.285 0.045 0.926 -0.165 RESID 30 (I): 1.029 -0.132 1.056 0.570 -0.918 -0.028 RESID 31 (Q): 3.004 -0.148 0.663 0.487 -0.715 0.426 RESID 32 (D): -0.741 0.010 -1.003 0.094 -0.221 -0.126 RESID 33 (K): -3.111 0.123 -0.487 -0.074 1.094 -0.173 RESID 34 (E): -0.248 0.108 0.870 -0.287 0.733 0.502 RESID 35 (G): -0.446 ----- -0.182 0.181 ----- 0.089 RESID 36 (I): -1.671 0.158 -0.444 -0.293 1.764 -1.453 RESID 37 (P): ----- 0.163 0.884 -0.567 0.337 ----- RESID 38 (P): ----- 0.004 -0.326 0.449 1.007 ----- RESID 39 (D): -2.337 0.084 -0.225 -0.972 -0.872 0.022 RESID 40 (Q): 0.909 0.186 0.072 -0.365 0.980 0.078 RESID 41 (Q): 1.662 -0.998 1.804 2.516 -0.454 -0.041 RESID 42 (R): 0.459 -0.117 -0.484 0.259 -1.310 0.204 RESID 43 (L): -1.436 ----- -0.113 -0.769 2.996 0.021 RESID 44 (I): -2.238 0.099 1.432 -0.239 2.748 -0.133 RESID 45 (F): -2.386 0.090 -0.398 1.054 0.449 -0.153 RESID 46 (A): 2.768 0.086 -0.163 -0.215 0.150 0.227 RESID 47 (G): -1.212 ----- -0.378 0.211 ----- -0.225 RESID 48 (K): -0.659 -0.075 -0.078 -0.137 -0.529 -0.085 RESID 49 (Q): -2.381 -0.060 0.465 -0.414 -0.191 0.063 RESID 50 (L): -2.052 -0.122 0.920 0.253 -1.304 -0.150 RESID 51 (E): 2.531 -0.159 -1.074 0.863 -2.230 0.289 RESID 52 (D): -3.257 -0.064 -0.503 -1.504 0.100 -0.693 RESID 53 (G): 1.404 ----- 0.817 0.299 ----- 0.955 RESID 54 (R): -1.824 -0.016 -0.283 0.085 -0.870 0.067 RESID 55 (T): -3.934 0.435 0.503 -0.800 1.500 -0.338 RESID 56 (L): -2.689 -0.113 1.703 0.861 -1.216 -0.380 RESID 57 (S): -2.496 0.255 1.258 -0.971 -0.223 -0.009 RESID 58 (D): 1.807 -0.035 -0.230 0.420 -0.322 0.078 RESID 59 (Y): -0.169 0.064 -0.051 0.956 2.086 -0.159 RESID 60 (N): 1.426 -0.048 -0.054 -0.442 0.118 0.341 RESID 61 (I): -1.613 -0.355 -0.853 2.137 -0.073 -0.598 RESID 62 (Q): -0.564 -0.160 -0.142 0.803 0.583 -0.198 RESID 63 (K): -1.445 -0.060 -1.406 0.210 1.259 -0.070 RESID 64 (E): -6.828 -0.560 -1.059 -0.288 -2.669 0.486 RESID 65 (S): -0.796 0.142 -1.598 0.911 0.802 -0.181 RESID 66 (T): -2.923 0.022 -0.474 0.409 -0.110 0.225 RESID 67 (L): -0.807 0.381 0.284 -0.202 0.627 0.131 RESID 68 (H): -3.406 -0.392 -0.499 0.974 -2.093 0.305 RESID 69 (L): -4.514 0.090 0.864 0.430 0.328 0.438 RESID 70 (V): -0.422 -0.107 -0.576 -0.268 0.364 0.370 RESID 71 (L): -2.088 0.009 1.027 0.855 -1.315 -0.290 RESID 72 (R): 0.967 0.088 -0.423 -0.499 0.266 0.475 DATA CS_STAT_INFO N RMS: 2.393 ppm Count: 68 Average Difference: 0.872 +/- 2.245 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 74 Average Difference: -0.003 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 71 Average Difference: -0.171 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 0.787 ppm Count: 71 Average Difference: -0.126 +/- 0.782 ppm DATA CS_STAT_INFO CB RMS: 1.120 ppm Count: 67 Average Difference: 0.031 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 68 Average Difference: -0.017 +/- 0.439 ppm ############################################################################ For conformer 201: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.332 2.888 RESID 2 (Q): HA 5.249 5.249 5.179 0.070 RESID 2 (Q): C 175.920 175.920 174.987 0.933 RESID 2 (Q): CA 55.080 55.080 54.516 0.564 RESID 2 (Q): CB 30.760 30.760 30.574 0.186 RESID 2 (Q): H 8.900 8.900 8.285 0.615 RESID 3 (I): N 115.340 115.340 118.863 -3.523 RESID 3 (I): HA 4.213 4.213 4.852 -0.639 RESID 3 (I): C 172.450 172.450 173.503 -1.053 RESID 3 (I): CA 59.570 59.570 59.033 0.537 RESID 3 (I): CB 42.210 42.210 41.871 0.339 RESID 3 (I): H 8.320 8.320 8.572 -0.252 RESID 4 (F): N 118.110 118.110 119.631 -1.521 RESID 4 (F): HA 5.630 5.630 5.196 0.434 RESID 4 (F): C 175.320 175.320 174.907 0.413 RESID 4 (F): CA 55.210 55.210 56.347 -1.137 RESID 4 (F): CB 41.480 41.480 41.625 -0.145 RESID 4 (F): H 8.610 8.610 8.525 0.085 RESID 5 (V): N 121.000 121.000 123.467 -2.467 RESID 5 (V): HA 4.725 4.725 4.339 0.386 RESID 5 (V): C 174.870 174.870 174.221 0.649 RESID 5 (V): CA 60.620 60.620 61.726 -1.106 RESID 5 (V): CB 34.230 34.230 33.267 0.962 RESID 5 (V): H 9.300 9.300 9.363 -0.063 RESID 6 (K): N 127.520 127.520 128.742 -1.222 RESID 6 (K): HA 5.367 5.367 5.056 0.311 RESID 6 (K): C 177.140 177.140 176.591 0.549 RESID 6 (K): CA 54.520 54.520 54.658 -0.138 RESID 6 (K): CB 35.050 35.050 35.745 -0.695 RESID 6 (K): H 8.820 8.820 9.132 -0.312 RESID 7 (T): N 115.400 115.400 118.294 -2.894 RESID 7 (T): HA 4.970 4.970 4.567 0.403 RESID 7 (T): C 176.910 176.910 175.177 1.733 RESID 7 (T): CA 60.470 60.470 60.929 -0.459 RESID 7 (T): CB 70.630 70.630 70.612 0.018 RESID 7 (T): H 8.730 8.730 8.578 0.152 RESID 8 (L): N 121.330 121.330 119.770 1.560 RESID 8 (L): HA 4.310 4.310 4.570 -0.260 RESID 8 (L): C 178.800 178.800 177.896 0.904 RESID 8 (L): CA 57.580 57.580 56.730 0.850 RESID 8 (L): CB 41.970 41.970 42.278 -0.307 RESID 8 (L): H 9.100 9.100 8.834 0.266 RESID 9 (T): N 105.590 105.590 110.403 -4.813 RESID 9 (T): HA 4.428 4.428 4.322 0.106 RESID 9 (T): C 175.520 175.520 175.873 -0.353 RESID 9 (T): CA 61.400 61.400 62.151 -0.751 RESID 9 (T): CB 69.140 69.140 69.748 -0.608 RESID 9 (T): H 7.630 7.630 7.681 -0.051 RESID 10 (G): N 108.890 108.890 110.218 -1.328 RESID 10 (G): C 174.070 174.070 174.261 -0.191 RESID 10 (G): CA 45.460 45.460 45.389 0.071 RESID 10 (G): H 7.810 7.810 7.528 0.282 RESID 11 (K): N 121.600 121.600 122.899 -1.299 RESID 11 (K): HA 4.361 4.361 4.401 -0.040 RESID 11 (K): C 175.940 175.940 176.278 -0.338 RESID 11 (K): CA 56.280 56.280 55.085 1.195 RESID 11 (K): CB 33.200 33.200 32.463 0.737 RESID 11 (K): H 7.280 7.280 7.610 -0.330 RESID 12 (T): N 120.440 120.440 121.438 -0.998 RESID 12 (T): HA 5.046 5.046 4.686 0.360 RESID 12 (T): C 174.320 174.320 174.705 -0.385 RESID 12 (T): CA 62.390 62.390 63.589 -1.199 RESID 12 (T): CB 69.910 69.910 69.476 0.434 RESID 12 (T): H 8.650 8.650 8.564 0.086 RESID 13 (I): N 127.110 127.110 129.703 -2.593 RESID 13 (I): HA 4.544 4.544 4.386 0.158 RESID 13 (I): C 175.220 175.220 175.029 0.191 RESID 13 (I): CA 59.980 59.980 60.785 -0.805 RESID 13 (I): CB 40.950 40.950 40.478 0.472 RESID 13 (I): H 9.450 9.450 9.187 0.263 RESID 14 (T): N 121.520 121.520 121.265 0.255 RESID 14 (T): HA 4.964 4.964 4.855 0.109 RESID 14 (T): C 173.790 173.790 173.724 0.066 RESID 14 (T): CA 61.940 61.940 61.675 0.265 RESID 14 (T): CB 69.650 69.650 69.958 -0.308 RESID 14 (T): H 8.710 8.710 8.417 0.293 RESID 15 (L): N 124.800 124.800 126.316 -1.516 RESID 15 (L): HA 4.780 4.780 4.640 0.140 RESID 15 (L): C 174.670 174.670 174.893 -0.223 RESID 15 (L): CA 52.830 52.830 53.627 -0.797 RESID 15 (L): CB 47.070 47.070 45.566 1.504 RESID 15 (L): H 8.710 8.710 8.532 0.178 RESID 16 (E): N 122.160 122.160 121.786 0.374 RESID 16 (E): HA 4.917 4.917 5.150 -0.233 RESID 16 (E): C 175.860 175.860 176.087 -0.227 RESID 16 (E): CA 54.820 54.820 55.356 -0.536 RESID 16 (E): CB 29.450 29.450 30.862 -1.412 RESID 16 (E): H 8.140 8.140 8.666 -0.526 RESID 17 (V): N 117.210 117.210 118.062 -0.852 RESID 17 (V): HA 4.714 4.714 4.952 -0.238 RESID 17 (V): C 174.160 174.160 174.774 -0.614 RESID 17 (V): CA 58.430 58.430 58.639 -0.209 RESID 17 (V): CB 36.400 36.400 35.699 0.702 RESID 17 (V): H 8.900 8.900 8.435 0.465 RESID 18 (E): N 118.990 118.990 122.017 -3.027 RESID 18 (E): HA 5.079 5.079 4.747 0.332 RESID 18 (E): C 176.160 176.160 175.580 0.580 RESID 18 (E): CA 52.720 52.720 52.717 0.003 RESID 18 (E): CB 30.310 30.310 30.179 0.131 RESID 18 (E): H 8.640 8.640 8.697 -0.057 RESID 19 (P): HA 4.141 4.141 4.251 -0.110 RESID 19 (P): C 175.310 175.310 177.568 -2.258 RESID 19 (P): CA 65.470 65.470 65.293 0.177 RESID 19 (P): CB 31.950 31.950 32.034 -0.084 RESID 20 (S): N 103.400 103.400 109.822 -6.422 RESID 20 (S): HA 4.370 4.370 4.306 0.064 RESID 20 (S): C 174.660 174.660 173.879 0.781 RESID 20 (S): CA 57.400 57.400 58.369 -0.969 RESID 20 (S): CB 63.370 63.370 63.120 0.250 RESID 20 (S): H 7.040 7.040 7.966 -0.926 RESID 21 (D): N 123.480 123.480 123.803 -0.323 RESID 21 (D): HA 4.695 4.695 4.744 -0.049 RESID 21 (D): C 176.360 176.360 176.002 0.358 RESID 21 (D): CA 55.700 55.700 54.935 0.765 RESID 21 (D): CB 40.800 40.800 41.395 -0.595 RESID 21 (D): H 8.030 8.030 7.720 0.310 RESID 22 (T): N 108.800 108.800 112.576 -3.776 RESID 22 (T): HA 4.920 4.920 4.863 0.057 RESID 22 (T): C 176.750 176.750 176.070 0.680 RESID 22 (T): CA 59.690 59.690 61.371 -1.681 RESID 22 (T): CB 71.200 71.200 70.517 0.683 RESID 22 (T): H 7.900 7.900 8.069 -0.169 RESID 23 (I): N 121.190 121.190 121.926 -0.736 RESID 23 (I): HA 3.657 3.657 3.781 -0.124 RESID 23 (I): C 179.040 179.040 177.351 1.689 RESID 23 (I): CA 62.260 62.260 64.382 -2.122 RESID 23 (I): CB 34.350 34.350 37.429 -3.079 RESID 23 (I): H 8.560 8.560 8.729 -0.169 RESID 24 (E): N 120.830 120.830 121.878 -1.048 RESID 24 (E): HA 3.917 3.917 3.849 0.068 RESID 24 (E): C 178.640 178.640 178.388 0.252 RESID 24 (E): CA 60.220 60.220 59.930 0.290 RESID 24 (E): CB 28.280 28.280 29.503 -1.222 RESID 24 (E): H 9.760 9.760 8.269 1.491 RESID 25 (N): N 120.570 120.570 118.161 2.409 RESID 25 (N): HA 4.525 4.525 4.491 0.034 RESID 25 (N): C 178.380 178.380 177.809 0.571 RESID 25 (N): CA 56.060 56.060 56.242 -0.182 RESID 25 (N): CB 38.450 38.450 38.666 -0.216 RESID 25 (N): H 7.920 7.920 7.595 0.325 RESID 26 (V): N 121.710 121.710 120.644 1.066 RESID 26 (V): HA 3.397 3.397 3.587 -0.190 RESID 26 (V): C 177.950 177.950 178.007 -0.057 RESID 26 (V): CA 67.660 67.660 66.298 1.362 RESID 26 (V): CB 30.840 30.840 31.014 -0.174 RESID 26 (V): H 8.070 8.070 8.126 -0.056 RESID 27 (K): N 118.860 118.860 119.520 -0.660 RESID 27 (K): HA 4.580 4.580 4.150 0.430 RESID 27 (K): C 180.550 180.550 179.154 1.396 RESID 27 (K): CA 59.250 59.250 59.775 -0.525 RESID 27 (K): CB 33.730 33.730 32.195 1.535 RESID 27 (K): H 8.560 8.560 8.452 0.108 RESID 28 (A): N 123.440 123.440 120.330 3.110 RESID 28 (A): HA 4.160 4.160 4.225 -0.065 RESID 28 (A): C 180.300 180.300 179.166 1.134 RESID 28 (A): CA 55.370 55.370 54.279 1.091 RESID 28 (A): CB 17.710 17.710 18.452 -0.742 RESID 28 (A): H 8.060 8.060 7.878 0.182 RESID 29 (K): N 119.940 119.940 119.494 0.446 RESID 29 (K): HA 4.207 4.207 4.000 0.207 RESID 29 (K): C 180.320 180.320 178.118 2.202 RESID 29 (K): CA 59.650 59.650 59.331 0.319 RESID 29 (K): CB 33.290 33.290 32.452 0.839 RESID 29 (K): H 7.850 7.850 7.719 0.131 RESID 30 (I): N 121.080 121.080 117.768 3.312 RESID 30 (I): HA 3.507 3.507 3.783 -0.276 RESID 30 (I): C 178.310 178.310 178.237 0.073 RESID 30 (I): CA 66.150 66.150 64.172 1.978 RESID 30 (I): CB 36.800 36.800 38.129 -1.329 RESID 30 (I): H 8.280 8.280 7.524 0.756 RESID 31 (Q): N 123.490 123.490 121.553 1.937 RESID 31 (Q): HA 3.829 3.829 3.963 -0.134 RESID 31 (Q): C 178.890 178.890 177.647 1.243 RESID 31 (Q): CA 60.000 60.000 58.934 1.066 RESID 31 (Q): CB 27.720 27.720 28.550 -0.830 RESID 31 (Q): H 8.580 8.580 8.286 0.294 RESID 32 (D): N 119.360 119.360 118.060 1.300 RESID 32 (D): HA 4.354 4.354 4.494 -0.140 RESID 32 (D): C 177.250 177.250 177.509 -0.259 RESID 32 (D): CA 57.190 57.190 55.875 1.315 RESID 32 (D): CB 40.580 40.580 40.723 -0.143 RESID 32 (D): H 8.010 8.010 7.732 0.278 RESID 33 (K): N 115.130 115.130 117.773 -2.643 RESID 33 (K): HA 4.337 4.337 4.432 -0.095 RESID 33 (K): C 177.870 177.870 177.381 0.489 RESID 33 (K): CA 58.050 58.050 57.312 0.738 RESID 33 (K): CB 34.170 34.170 35.050 -0.880 RESID 33 (K): H 7.430 7.430 7.900 -0.470 RESID 34 (E): N 113.870 113.870 115.602 -1.732 RESID 34 (E): HA 4.625 4.625 4.498 0.127 RESID 34 (E): C 177.840 177.840 176.294 1.546 RESID 34 (E): CA 55.170 55.170 56.203 -1.033 RESID 34 (E): CB 32.660 32.660 31.355 1.304 RESID 34 (E): H 8.740 8.740 7.691 1.049 RESID 35 (G): N 108.650 108.650 109.370 -0.720 RESID 35 (G): C 173.960 173.960 174.630 -0.670 RESID 35 (G): CA 46.080 46.080 46.105 -0.025 RESID 35 (G): H 8.530 8.530 7.773 0.757 RESID 36 (I): N 119.880 119.880 122.418 -2.538 RESID 36 (I): HA 4.445 4.445 4.247 0.198 RESID 36 (I): C 173.590 173.590 174.592 -1.002 RESID 36 (I): CA 57.750 57.750 58.247 -0.497 RESID 36 (I): CB 40.580 40.580 38.725 1.855 RESID 36 (I): H 6.150 6.150 7.752 -1.602 RESID 37 (P): HA 4.634 4.634 4.823 -0.189 RESID 37 (P): C 176.940 176.940 176.160 0.780 RESID 37 (P): CA 61.660 61.660 61.166 0.494 RESID 37 (P): CB 31.850 31.850 31.263 0.587 RESID 38 (P): HA 4.117 4.117 4.161 -0.044 RESID 38 (P): C 178.320 178.320 178.587 -0.267 RESID 38 (P): CA 66.260 66.260 66.129 0.131 RESID 38 (P): CB 32.890 32.890 31.794 1.095 RESID 39 (D): N 113.380 113.380 115.285 -1.905 RESID 39 (D): HA 4.430 4.430 4.429 0.001 RESID 39 (D): C 177.090 177.090 177.326 -0.236 RESID 39 (D): CA 55.640 55.640 56.399 -0.759 RESID 39 (D): CB 39.540 39.540 40.286 -0.746 RESID 39 (D): H 8.550 8.550 8.744 -0.194 RESID 40 (Q): N 116.780 116.780 118.036 -1.256 RESID 40 (Q): HA 4.464 4.464 4.341 0.123 RESID 40 (Q): C 175.380 175.380 175.435 -0.055 RESID 40 (Q): CA 55.640 55.640 56.175 -0.534 RESID 40 (Q): CB 30.140 30.140 30.011 0.129 RESID 40 (Q): H 7.820 7.820 8.179 -0.359 RESID 41 (Q): N 117.720 117.720 120.087 -2.367 RESID 41 (Q): HA 4.244 4.244 4.298 -0.054 RESID 41 (Q): C 176.300 176.300 174.584 1.716 RESID 41 (Q): CA 56.470 56.470 56.520 -0.050 RESID 41 (Q): CB 31.650 31.650 29.786 1.864 RESID 41 (Q): H 7.480 7.480 7.448 0.032 RESID 42 (R): N 122.680 122.680 123.663 -0.983 RESID 42 (R): HA 4.500 4.500 4.603 -0.103 RESID 42 (R): C 174.050 174.050 173.836 0.214 RESID 42 (R): CA 55.050 55.050 54.943 0.107 RESID 42 (R): CB 31.750 31.750 32.957 -1.207 RESID 42 (R): H 8.530 8.530 9.042 -0.512 RESID 43 (L): N 124.040 124.040 127.293 -3.253 RESID 43 (L): C 175.290 175.290 175.499 -0.209 RESID 43 (L): CA 52.980 52.980 54.441 -1.461 RESID 43 (L): CB 45.790 45.790 44.308 1.482 RESID 43 (L): H 8.820 8.820 8.759 0.061 RESID 44 (I): N 121.920 121.920 121.244 0.676 RESID 44 (I): HA 4.992 4.992 5.131 -0.139 RESID 44 (I): C 176.060 176.060 174.288 1.772 RESID 44 (I): CA 58.980 58.980 59.770 -0.790 RESID 44 (I): CB 41.420 41.420 41.834 -0.414 RESID 44 (I): H 9.030 9.030 8.642 0.388 RESID 45 (F): N 125.390 125.390 124.825 0.565 RESID 45 (F): HA 5.045 5.045 4.941 0.104 RESID 45 (F): C 174.470 174.470 174.185 0.285 RESID 45 (F): CA 57.020 57.020 57.051 -0.031 RESID 45 (F): CB 43.760 43.760 43.154 0.606 RESID 45 (F): H 8.830 8.830 8.962 -0.132 RESID 46 (A): N 132.200 132.200 130.326 1.874 RESID 46 (A): HA 3.690 3.690 3.637 0.053 RESID 46 (A): C 177.290 177.290 177.705 -0.415 RESID 46 (A): CA 52.540 52.540 52.847 -0.307 RESID 46 (A): CB 16.570 16.570 16.382 0.188 RESID 46 (A): H 8.810 8.810 8.641 0.169 RESID 47 (G): N 102.340 102.340 103.043 -0.703 RESID 47 (G): C 173.810 173.810 174.671 -0.861 RESID 47 (G): CA 45.350 45.350 45.357 -0.007 RESID 47 (G): H 8.130 8.130 8.584 -0.454 RESID 48 (K): N 121.570 121.570 120.289 1.281 RESID 48 (K): HA 4.622 4.622 4.637 -0.015 RESID 48 (K): C 174.700 174.700 175.663 -0.963 RESID 48 (K): CA 54.550 54.550 55.073 -0.523 RESID 48 (K): CB 34.530 34.530 34.147 0.383 RESID 48 (K): H 7.980 7.980 7.747 0.233 RESID 49 (Q): N 122.410 122.410 124.372 -1.962 RESID 49 (Q): HA 4.560 4.560 4.354 0.206 RESID 49 (Q): C 175.670 175.670 175.358 0.312 RESID 49 (Q): CA 55.740 55.740 56.081 -0.341 RESID 49 (Q): CB 29.000 29.000 29.663 -0.663 RESID 49 (Q): H 8.600 8.600 8.606 -0.006 RESID 50 (L): N 125.520 125.520 127.640 -2.120 RESID 50 (L): HA 4.090 4.090 4.145 -0.055 RESID 50 (L): C 176.660 176.660 176.068 0.592 RESID 50 (L): CA 54.240 54.240 53.155 1.085 RESID 50 (L): CB 41.570 41.570 40.998 0.572 RESID 50 (L): H 8.530 8.530 8.658 -0.128 RESID 51 (E): N 122.940 122.940 123.375 -0.435 RESID 51 (E): HA 4.488 4.488 4.242 0.246 RESID 51 (E): C 175.870 175.870 176.844 -0.974 RESID 51 (E): CA 55.960 55.960 56.138 -0.178 RESID 51 (E): CB 31.570 31.570 30.531 1.039 RESID 51 (E): H 8.400 8.400 8.483 -0.083 RESID 52 (D): N 120.030 120.030 124.096 -4.066 RESID 52 (D): HA 4.359 4.359 4.355 0.004 RESID 52 (D): C 177.330 177.330 177.984 -0.654 RESID 52 (D): CA 56.960 56.960 57.905 -0.945 RESID 52 (D): CB 40.850 40.850 40.599 0.251 RESID 52 (D): H 8.160 8.160 8.784 -0.624 RESID 53 (G): N 106.660 106.660 103.919 2.741 RESID 53 (G): C 174.870 174.870 174.538 0.332 RESID 53 (G): CA 45.170 45.170 44.743 0.426 RESID 53 (G): H 9.390 9.390 8.289 1.101 RESID 54 (R): N 119.050 119.050 119.460 -0.410 RESID 54 (R): HA 4.695 4.695 4.887 -0.192 RESID 54 (R): C 175.350 175.350 175.218 0.132 RESID 54 (R): CA 54.390 54.390 53.656 0.734 RESID 54 (R): CB 32.650 32.650 33.163 -0.513 RESID 54 (R): H 7.460 7.460 7.426 0.034 RESID 55 (T): N 108.400 108.400 111.962 -3.562 RESID 55 (T): HA 5.240 5.240 5.143 0.097 RESID 55 (T): C 176.560 176.560 176.200 0.360 RESID 55 (T): CA 59.690 59.690 59.724 -0.035 RESID 55 (T): CB 72.260 72.260 71.887 0.373 RESID 55 (T): H 8.730 8.730 8.924 -0.194 RESID 56 (L): N 117.920 117.920 121.044 -3.124 RESID 56 (L): HA 4.060 4.060 3.885 0.175 RESID 56 (L): C 180.810 180.810 178.938 1.872 RESID 56 (L): CA 58.710 58.710 58.392 0.318 RESID 56 (L): CB 40.370 40.370 41.460 -1.090 RESID 56 (L): H 8.140 8.140 8.351 -0.211 RESID 57 (S): N 113.330 113.330 113.628 -0.298 RESID 57 (S): HA 4.370 4.370 4.274 0.096 RESID 57 (S): C 178.310 178.310 177.105 1.205 RESID 57 (S): CA 61.080 61.080 61.313 -0.233 RESID 57 (S): CB 62.530 62.530 62.677 -0.147 RESID 57 (S): H 8.470 8.470 8.143 0.327 RESID 58 (D): N 124.190 124.190 124.267 -0.077 RESID 58 (D): HA 4.296 4.296 4.354 -0.058 RESID 58 (D): C 177.400 177.400 177.469 -0.069 RESID 58 (D): CA 57.180 57.180 57.137 0.043 RESID 58 (D): CB 40.100 40.100 40.554 -0.454 RESID 58 (D): H 7.930 7.930 7.816 0.114 RESID 59 (Y): N 115.510 115.510 115.841 -0.331 RESID 59 (Y): HA 4.670 4.670 4.586 0.084 RESID 59 (Y): C 174.700 174.700 174.635 0.065 RESID 59 (Y): CA 58.250 58.250 58.219 0.031 RESID 59 (Y): CB 40.070 40.070 38.472 1.598 RESID 59 (Y): H 7.250 7.250 7.580 -0.330 RESID 60 (N): N 115.900 115.900 115.833 0.067 RESID 60 (N): HA 4.355 4.355 4.389 -0.034 RESID 60 (N): C 174.340 174.340 174.507 -0.167 RESID 60 (N): CA 54.120 54.120 54.222 -0.102 RESID 60 (N): CB 37.410 37.410 36.736 0.674 RESID 60 (N): H 8.150 8.150 8.021 0.129 RESID 61 (I): N 118.600 118.600 119.561 -0.961 RESID 61 (I): HA 3.393 3.393 3.610 -0.217 RESID 61 (I): C 174.610 174.610 175.280 -0.670 RESID 61 (I): CA 62.420 62.420 61.443 0.977 RESID 61 (I): CB 36.740 36.740 37.677 -0.937 RESID 61 (I): H 7.250 7.250 7.836 -0.586 RESID 62 (Q): N 124.740 124.740 125.851 -1.111 RESID 62 (Q): HA 4.506 4.506 4.544 -0.038 RESID 62 (Q): C 175.970 175.970 175.029 0.941 RESID 62 (Q): CA 53.660 53.660 52.971 0.689 RESID 62 (Q): CB 31.650 31.650 31.040 0.610 RESID 62 (Q): H 7.610 7.610 8.088 -0.478 RESID 63 (K): N 120.300 120.300 118.112 2.188 RESID 63 (K): HA 4.001 4.001 4.260 -0.259 RESID 63 (K): C 175.810 175.810 177.868 -2.058 RESID 63 (K): CA 57.790 57.790 57.952 -0.161 RESID 63 (K): CB 32.650 32.650 32.590 0.060 RESID 63 (K): H 8.490 8.490 8.449 0.041 RESID 64 (E): N 113.950 113.950 116.806 -2.856 RESID 64 (E): HA 3.465 3.465 4.190 -0.725 RESID 64 (E): C 175.250 175.250 175.998 -0.748 RESID 64 (E): CA 57.890 57.890 58.074 -0.184 RESID 64 (E): CB 25.900 25.900 29.166 -3.265 RESID 64 (E): H 9.280 9.280 8.944 0.336 RESID 65 (S): N 114.730 114.730 116.530 -1.800 RESID 65 (S): HA 4.640 4.640 4.531 0.109 RESID 65 (S): C 172.160 172.160 173.853 -1.693 RESID 65 (S): CA 60.890 60.890 59.959 0.931 RESID 65 (S): CB 64.910 64.910 63.912 0.998 RESID 65 (S): H 7.670 7.670 7.646 0.024 RESID 66 (T): N 117.110 117.110 120.082 -2.972 RESID 66 (T): HA 5.270 5.270 5.167 0.103 RESID 66 (T): C 173.950 173.950 174.062 -0.112 RESID 66 (T): CA 62.340 62.340 62.028 0.312 RESID 66 (T): CB 70.080 70.080 70.308 -0.228 RESID 66 (T): H 8.730 8.730 8.418 0.312 RESID 67 (L): N 127.110 127.110 126.199 0.911 RESID 67 (L): HA 5.060 5.060 4.577 0.483 RESID 67 (L): C 175.770 175.770 175.398 0.372 RESID 67 (L): CA 53.900 53.900 53.765 0.135 RESID 67 (L): CB 44.260 44.260 44.523 -0.263 RESID 67 (L): H 9.410 9.410 8.995 0.415 RESID 68 (H): N 118.380 118.380 118.422 -0.042 RESID 68 (H): HA 5.240 5.240 5.416 -0.176 RESID 68 (H): C 173.150 173.150 174.549 -1.399 RESID 68 (H): CA 55.000 55.000 54.392 0.608 RESID 68 (H): CB 30.530 30.530 31.497 -0.967 RESID 68 (H): H 9.230 9.230 8.425 0.805 RESID 69 (L): N 124.460 124.460 126.676 -2.216 RESID 69 (L): HA 5.190 5.190 5.379 -0.189 RESID 69 (L): C 175.270 175.270 175.317 -0.047 RESID 69 (L): CA 53.890 53.890 54.041 -0.151 RESID 69 (L): CB 44.380 44.380 44.430 -0.050 RESID 69 (L): H 8.340 8.340 8.763 -0.423 RESID 70 (V): N 126.940 126.940 122.705 4.235 RESID 70 (V): HA 4.350 4.350 4.601 -0.251 RESID 70 (V): C 174.000 174.000 173.434 0.566 RESID 70 (V): CA 60.800 60.800 60.157 0.643 RESID 70 (V): CB 34.910 34.910 35.697 -0.787 RESID 70 (V): H 9.200 9.200 9.193 0.007 RESID 71 (L): N 123.130 123.130 124.141 -1.011 RESID 71 (L): HA 5.060 5.060 5.111 -0.051 RESID 71 (L): C 177.830 177.830 177.267 0.563 RESID 71 (L): CA 53.940 53.940 53.334 0.606 RESID 71 (L): CB 42.850 42.850 43.210 -0.360 RESID 71 (L): H 8.120 8.120 8.482 -0.362 RESID 72 (R): N 123.490 123.490 123.306 0.184 RESID 72 (R): HA 4.301 4.301 4.601 -0.300 RESID 72 (R): C 175.350 175.350 176.920 -1.570 RESID 72 (R): CA 55.610 55.610 55.751 -0.141 RESID 72 (R): CB 31.350 31.350 29.356 1.994 RESID 72 (R): H 8.580 8.580 8.441 0.139 N HA C CA CB H RESID 3 (I): -3.523 -0.639 -1.053 0.537 0.339 -0.252 RESID 4 (F): -1.521 0.434 0.413 -1.137 -0.145 0.085 RESID 5 (V): -2.467 0.386 0.649 -1.106 0.962 -0.063 RESID 6 (K): -1.222 0.311 0.549 -0.138 -0.695 -0.312 RESID 7 (T): -2.894 0.403 1.733 -0.459 0.018 0.152 RESID 8 (L): 1.560 -0.260 0.904 0.850 -0.307 0.266 RESID 9 (T): -4.813 0.106 -0.353 -0.751 -0.608 -0.051 RESID 10 (G): -1.328 ----- -0.191 0.071 ----- 0.282 RESID 11 (K): -1.299 -0.040 -0.338 1.195 0.737 -0.330 RESID 12 (T): -0.998 0.360 -0.385 -1.199 0.434 0.086 RESID 13 (I): -2.593 0.158 0.191 -0.805 0.472 0.263 RESID 14 (T): 0.255 0.109 0.066 0.265 -0.308 0.293 RESID 15 (L): -1.516 0.140 -0.223 -0.797 1.504 0.178 RESID 16 (E): 0.374 -0.233 -0.227 -0.536 -1.412 -0.526 RESID 17 (V): -0.852 -0.238 -0.614 -0.209 0.702 0.465 RESID 18 (E): -3.027 0.332 0.580 0.003 0.131 -0.057 RESID 19 (P): ----- -0.110 -2.258 0.177 -0.084 ----- RESID 20 (S): -6.422 0.064 0.781 -0.969 0.250 -0.926 RESID 21 (D): -0.323 -0.049 0.358 0.765 -0.595 0.310 RESID 22 (T): -3.776 0.057 0.680 -1.681 0.683 -0.169 RESID 23 (I): -0.736 -0.124 1.689 -2.122 -3.079 -0.169 RESID 24 (E): -1.048 0.068 0.252 0.290 -1.222 1.491 RESID 25 (N): 2.409 0.034 0.571 -0.182 -0.216 0.325 RESID 26 (V): 1.066 -0.190 -0.057 1.362 -0.174 -0.056 RESID 27 (K): -0.660 0.430 1.396 -0.525 1.535 0.108 RESID 28 (A): 3.110 -0.065 1.134 1.091 -0.742 0.182 RESID 29 (K): 0.446 0.207 2.202 0.319 0.839 0.131 RESID 30 (I): 3.312 -0.276 0.073 1.978 -1.329 0.756 RESID 31 (Q): 1.937 -0.134 1.243 1.066 -0.830 0.294 RESID 32 (D): 1.300 -0.140 -0.259 1.315 -0.143 0.278 RESID 33 (K): -2.643 -0.095 0.489 0.738 -0.880 -0.470 RESID 34 (E): -1.732 0.127 1.546 -1.033 1.304 1.049 RESID 35 (G): -0.720 ----- -0.670 -0.025 ----- 0.757 RESID 36 (I): -2.538 0.198 -1.002 -0.497 1.855 -1.602 RESID 37 (P): ----- -0.189 0.780 0.494 0.587 ----- RESID 38 (P): ----- -0.044 -0.267 0.131 1.095 ----- RESID 39 (D): -1.905 0.001 -0.236 -0.759 -0.746 -0.194 RESID 40 (Q): -1.256 0.123 -0.055 -0.534 0.129 -0.359 RESID 41 (Q): -2.367 -0.054 1.716 -0.050 1.864 0.032 RESID 42 (R): -0.983 -0.103 0.214 0.107 -1.207 -0.512 RESID 43 (L): -3.253 ----- -0.209 -1.461 1.482 0.061 RESID 44 (I): 0.676 -0.139 1.772 -0.790 -0.414 0.388 RESID 45 (F): 0.565 0.104 0.285 -0.031 0.606 -0.132 RESID 46 (A): 1.874 0.053 -0.415 -0.307 0.188 0.169 RESID 47 (G): -0.703 ----- -0.861 -0.007 ----- -0.454 RESID 48 (K): 1.281 -0.015 -0.963 -0.523 0.383 0.233 RESID 49 (Q): -1.962 0.206 0.312 -0.341 -0.663 -0.006 RESID 50 (L): -2.120 -0.055 0.592 1.085 0.572 -0.128 RESID 51 (E): -0.435 0.246 -0.974 -0.178 1.039 -0.083 RESID 52 (D): -4.066 0.004 -0.654 -0.945 0.251 -0.624 RESID 53 (G): 2.741 ----- 0.332 0.426 ----- 1.101 RESID 54 (R): -0.410 -0.192 0.132 0.734 -0.513 0.034 RESID 55 (T): -3.562 0.097 0.360 -0.035 0.373 -0.194 RESID 56 (L): -3.124 0.175 1.872 0.318 -1.090 -0.211 RESID 57 (S): -0.298 0.096 1.205 -0.233 -0.147 0.327 RESID 58 (D): -0.077 -0.058 -0.069 0.043 -0.454 0.114 RESID 59 (Y): -0.331 0.084 0.065 0.031 1.598 -0.330 RESID 60 (N): 0.067 -0.034 -0.167 -0.102 0.674 0.129 RESID 61 (I): -0.961 -0.217 -0.670 0.977 -0.937 -0.586 RESID 62 (Q): -1.111 -0.038 0.941 0.689 0.610 -0.478 RESID 63 (K): 2.188 -0.259 -2.058 -0.161 0.060 0.041 RESID 64 (E): -2.856 -0.725 -0.748 -0.184 -3.265 0.336 RESID 65 (S): -1.800 0.109 -1.693 0.931 0.998 0.024 RESID 66 (T): -2.972 0.103 -0.112 0.312 -0.228 0.312 RESID 67 (L): 0.911 0.483 0.372 0.135 -0.263 0.415 RESID 68 (H): -0.042 -0.176 -1.399 0.608 -0.967 0.805 RESID 69 (L): -2.216 -0.189 -0.047 -0.151 -0.050 -0.423 RESID 70 (V): 4.235 -0.251 0.566 0.643 -0.787 0.007 RESID 71 (L): -1.011 -0.051 0.563 0.606 -0.360 -0.362 RESID 72 (R): 0.184 -0.300 -1.570 -0.141 1.994 0.139 DATA CS_STAT_INFO N RMS: 2.210 ppm Count: 68 Average Difference: 0.810 +/- 2.071 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 74 Average Difference: -0.033 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 71 Average Difference: -0.137 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 0.763 ppm Count: 71 Average Difference: 0.003 +/- 0.768 ppm DATA CS_STAT_INFO CB RMS: 1.002 ppm Count: 67 Average Difference: -0.024 +/- 1.009 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 68 Average Difference: -0.044 +/- 0.470 ppm ############################################################################ For conformer 202: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.174 2.046 RESID 2 (Q): HA 5.249 5.249 5.388 -0.139 RESID 2 (Q): C 175.920 175.920 175.338 0.582 RESID 2 (Q): CA 55.080 55.080 54.838 0.242 RESID 2 (Q): CB 30.760 30.760 30.919 -0.159 RESID 2 (Q): H 8.900 8.900 8.370 0.530 RESID 3 (I): N 115.340 115.340 117.091 -1.751 RESID 3 (I): HA 4.213 4.213 4.296 -0.083 RESID 3 (I): C 172.450 172.450 173.142 -0.692 RESID 3 (I): CA 59.570 59.570 59.346 0.224 RESID 3 (I): CB 42.210 42.210 42.242 -0.033 RESID 3 (I): H 8.320 8.320 8.590 -0.270 RESID 4 (F): N 118.110 118.110 118.351 -0.241 RESID 4 (F): HA 5.630 5.630 5.605 0.025 RESID 4 (F): C 175.320 175.320 174.986 0.334 RESID 4 (F): CA 55.210 55.210 55.889 -0.679 RESID 4 (F): CB 41.480 41.480 42.186 -0.706 RESID 4 (F): H 8.610 8.610 8.206 0.404 RESID 5 (V): N 121.000 121.000 122.286 -1.286 RESID 5 (V): HA 4.725 4.725 4.701 0.024 RESID 5 (V): C 174.870 174.870 175.215 -0.345 RESID 5 (V): CA 60.620 60.620 61.181 -0.561 RESID 5 (V): CB 34.230 34.230 34.274 -0.044 RESID 5 (V): H 9.300 9.300 9.319 -0.019 RESID 6 (K): N 127.520 127.520 127.592 -0.072 RESID 6 (K): HA 5.367 5.367 5.386 -0.019 RESID 6 (K): C 177.140 177.140 176.617 0.523 RESID 6 (K): CA 54.520 54.520 55.339 -0.819 RESID 6 (K): CB 35.050 35.050 34.761 0.289 RESID 6 (K): H 8.820 8.820 9.315 -0.495 RESID 7 (T): N 115.400 115.400 115.586 -0.186 RESID 7 (T): HA 4.970 4.970 4.714 0.256 RESID 7 (T): C 176.910 176.910 176.264 0.646 RESID 7 (T): CA 60.470 60.470 59.903 0.567 RESID 7 (T): CB 70.630 70.630 70.967 -0.337 RESID 7 (T): H 8.730 8.730 8.726 0.004 RESID 8 (L): N 121.330 121.330 123.031 -1.701 RESID 8 (L): HA 4.310 4.310 4.212 0.098 RESID 8 (L): C 178.800 178.800 177.736 1.064 RESID 8 (L): CA 57.580 57.580 57.607 -0.027 RESID 8 (L): CB 41.970 41.970 42.168 -0.198 RESID 8 (L): H 9.100 9.100 8.724 0.376 RESID 9 (T): N 105.590 105.590 109.806 -4.216 RESID 9 (T): HA 4.428 4.428 4.293 0.135 RESID 9 (T): C 175.520 175.520 175.372 0.148 RESID 9 (T): CA 61.400 61.400 61.837 -0.437 RESID 9 (T): CB 69.140 69.140 69.324 -0.184 RESID 9 (T): H 7.630 7.630 7.663 -0.033 RESID 10 (G): N 108.890 108.890 112.236 -3.346 RESID 10 (G): C 174.070 174.070 173.096 0.974 RESID 10 (G): CA 45.460 45.460 45.072 0.388 RESID 10 (G): H 7.810 7.810 8.104 -0.294 RESID 11 (K): N 121.600 121.600 119.669 1.931 RESID 11 (K): HA 4.361 4.361 4.727 -0.366 RESID 11 (K): C 175.940 175.940 175.504 0.436 RESID 11 (K): CA 56.280 56.280 54.479 1.801 RESID 11 (K): CB 33.200 33.200 34.428 -1.228 RESID 11 (K): H 7.280 7.280 7.498 -0.218 RESID 12 (T): N 120.440 120.440 121.921 -1.481 RESID 12 (T): HA 5.046 5.046 4.842 0.204 RESID 12 (T): C 174.320 174.320 174.975 -0.655 RESID 12 (T): CA 62.390 62.390 63.637 -1.247 RESID 12 (T): CB 69.910 69.910 68.815 1.095 RESID 12 (T): H 8.650 8.650 8.526 0.124 RESID 13 (I): N 127.110 127.110 125.457 1.653 RESID 13 (I): HA 4.544 4.544 4.642 -0.098 RESID 13 (I): C 175.220 175.220 175.313 -0.093 RESID 13 (I): CA 59.980 59.980 59.614 0.367 RESID 13 (I): CB 40.950 40.950 40.280 0.670 RESID 13 (I): H 9.450 9.450 9.077 0.373 RESID 14 (T): N 121.520 121.520 122.955 -1.435 RESID 14 (T): HA 4.964 4.964 5.099 -0.135 RESID 14 (T): C 173.790 173.790 173.672 0.118 RESID 14 (T): CA 61.940 61.940 62.825 -0.885 RESID 14 (T): CB 69.650 69.650 69.869 -0.219 RESID 14 (T): H 8.710 8.710 8.661 0.049 RESID 15 (L): N 124.800 124.800 124.586 0.214 RESID 15 (L): HA 4.780 4.780 4.783 -0.003 RESID 15 (L): C 174.670 174.670 175.146 -0.476 RESID 15 (L): CA 52.830 52.830 53.468 -0.637 RESID 15 (L): CB 47.070 47.070 45.299 1.771 RESID 15 (L): H 8.710 8.710 8.902 -0.192 RESID 16 (E): N 122.160 122.160 123.334 -1.174 RESID 16 (E): HA 4.917 4.917 4.855 0.062 RESID 16 (E): C 175.860 175.860 175.845 0.015 RESID 16 (E): CA 54.820 54.820 55.407 -0.587 RESID 16 (E): CB 29.450 29.450 29.366 0.084 RESID 16 (E): H 8.140 8.140 8.656 -0.516 RESID 17 (V): N 117.210 117.210 117.631 -0.421 RESID 17 (V): HA 4.714 4.714 4.962 -0.248 RESID 17 (V): C 174.160 174.160 174.918 -0.758 RESID 17 (V): CA 58.430 58.430 59.073 -0.643 RESID 17 (V): CB 36.400 36.400 35.623 0.777 RESID 17 (V): H 8.900 8.900 8.939 -0.039 RESID 18 (E): N 118.990 118.990 123.702 -4.712 RESID 18 (E): HA 5.079 5.079 4.750 0.329 RESID 18 (E): C 176.160 176.160 175.046 1.114 RESID 18 (E): CA 52.720 52.720 52.723 -0.003 RESID 18 (E): CB 30.310 30.310 30.714 -0.404 RESID 18 (E): H 8.640 8.640 8.489 0.151 RESID 19 (P): HA 4.141 4.141 4.307 -0.166 RESID 19 (P): C 175.310 175.310 177.474 -2.164 RESID 19 (P): CA 65.470 65.470 65.169 0.301 RESID 19 (P): CB 31.950 31.950 31.830 0.120 RESID 20 (S): N 103.400 103.400 109.674 -6.274 RESID 20 (S): HA 4.370 4.370 4.235 0.135 RESID 20 (S): C 174.660 174.660 174.314 0.346 RESID 20 (S): CA 57.400 57.400 59.206 -1.806 RESID 20 (S): CB 63.370 63.370 62.414 0.956 RESID 20 (S): H 7.040 7.040 8.082 -1.042 RESID 21 (D): N 123.480 123.480 124.227 -0.747 RESID 21 (D): HA 4.695 4.695 4.578 0.117 RESID 21 (D): C 176.360 176.360 176.716 -0.356 RESID 21 (D): CA 55.700 55.700 54.967 0.733 RESID 21 (D): CB 40.800 40.800 41.312 -0.513 RESID 21 (D): H 8.030 8.030 7.831 0.199 RESID 22 (T): N 108.800 108.800 113.949 -5.149 RESID 22 (T): HA 4.920 4.920 4.577 0.343 RESID 22 (T): C 176.750 176.750 176.314 0.436 RESID 22 (T): CA 59.690 59.690 62.015 -2.325 RESID 22 (T): CB 71.200 71.200 70.262 0.938 RESID 22 (T): H 7.900 7.900 8.370 -0.470 RESID 23 (I): N 121.190 121.190 122.945 -1.755 RESID 23 (I): HA 3.657 3.657 3.679 -0.022 RESID 23 (I): C 179.040 179.040 177.961 1.079 RESID 23 (I): CA 62.260 62.260 65.094 -2.834 RESID 23 (I): CB 34.350 34.350 37.640 -3.290 RESID 23 (I): H 8.560 8.560 9.011 -0.451 RESID 24 (E): N 120.830 120.830 119.463 1.367 RESID 24 (E): HA 3.917 3.917 3.916 0.001 RESID 24 (E): C 178.640 178.640 178.871 -0.231 RESID 24 (E): CA 60.220 60.220 60.172 0.048 RESID 24 (E): CB 28.280 28.280 29.178 -0.898 RESID 24 (E): H 9.760 9.760 8.316 1.444 RESID 25 (N): N 120.570 120.570 118.804 1.766 RESID 25 (N): HA 4.525 4.525 4.513 0.012 RESID 25 (N): C 178.380 178.380 177.993 0.387 RESID 25 (N): CA 56.060 56.060 56.152 -0.092 RESID 25 (N): CB 38.450 38.450 38.446 0.004 RESID 25 (N): H 7.920 7.920 7.609 0.310 RESID 26 (V): N 121.710 121.710 121.309 0.401 RESID 26 (V): HA 3.397 3.397 3.599 -0.202 RESID 26 (V): C 177.950 177.950 177.593 0.357 RESID 26 (V): CA 67.660 67.660 66.698 0.962 RESID 26 (V): CB 30.840 30.840 30.960 -0.120 RESID 26 (V): H 8.070 8.070 8.624 -0.554 RESID 27 (K): N 118.860 118.860 119.442 -0.582 RESID 27 (K): HA 4.580 4.580 4.039 0.541 RESID 27 (K): C 180.550 180.550 179.126 1.424 RESID 27 (K): CA 59.250 59.250 59.574 -0.324 RESID 27 (K): CB 33.730 33.730 32.120 1.610 RESID 27 (K): H 8.560 8.560 8.374 0.186 RESID 28 (A): N 123.440 123.440 122.677 0.763 RESID 28 (A): HA 4.160 4.160 4.142 0.018 RESID 28 (A): C 180.300 180.300 179.085 1.215 RESID 28 (A): CA 55.370 55.370 54.974 0.396 RESID 28 (A): CB 17.710 17.710 18.427 -0.718 RESID 28 (A): H 8.060 8.060 8.332 -0.272 RESID 29 (K): N 119.940 119.940 118.859 1.081 RESID 29 (K): HA 4.207 4.207 4.059 0.148 RESID 29 (K): C 180.320 180.320 179.259 1.061 RESID 29 (K): CA 59.650 59.650 59.171 0.479 RESID 29 (K): CB 33.290 33.290 32.369 0.921 RESID 29 (K): H 7.850 7.850 7.793 0.057 RESID 30 (I): N 121.080 121.080 120.648 0.432 RESID 30 (I): HA 3.507 3.507 3.666 -0.159 RESID 30 (I): C 178.310 178.310 177.273 1.037 RESID 30 (I): CA 66.150 66.150 64.986 1.164 RESID 30 (I): CB 36.800 36.800 37.733 -0.933 RESID 30 (I): H 8.280 8.280 8.462 -0.182 RESID 31 (Q): N 123.490 123.490 120.780 2.710 RESID 31 (Q): HA 3.829 3.829 3.920 -0.091 RESID 31 (Q): C 178.890 178.890 178.265 0.625 RESID 31 (Q): CA 60.000 60.000 59.480 0.520 RESID 31 (Q): CB 27.720 27.720 28.394 -0.674 RESID 31 (Q): H 8.580 8.580 8.046 0.534 RESID 32 (D): N 119.360 119.360 119.831 -0.471 RESID 32 (D): HA 4.354 4.354 4.398 -0.044 RESID 32 (D): C 177.250 177.250 177.924 -0.674 RESID 32 (D): CA 57.190 57.190 56.886 0.304 RESID 32 (D): CB 40.580 40.580 40.782 -0.202 RESID 32 (D): H 8.010 8.010 8.007 0.003 RESID 33 (K): N 115.130 115.130 117.235 -2.105 RESID 33 (K): HA 4.337 4.337 4.357 -0.020 RESID 33 (K): C 177.870 177.870 178.077 -0.207 RESID 33 (K): CA 58.050 58.050 58.198 -0.148 RESID 33 (K): CB 34.170 34.170 33.508 0.662 RESID 33 (K): H 7.430 7.430 7.562 -0.132 RESID 34 (E): N 113.870 113.870 115.315 -1.445 RESID 34 (E): HA 4.625 4.625 4.525 0.100 RESID 34 (E): C 177.840 177.840 177.238 0.602 RESID 34 (E): CA 55.170 55.170 55.724 -0.554 RESID 34 (E): CB 32.660 32.660 31.711 0.949 RESID 34 (E): H 8.740 8.740 8.277 0.463 RESID 35 (G): N 108.650 108.650 108.997 -0.347 RESID 35 (G): C 173.960 173.960 174.208 -0.248 RESID 35 (G): CA 46.080 46.080 45.631 0.449 RESID 35 (G): H 8.530 8.530 8.232 0.298 RESID 36 (I): N 119.880 119.880 121.225 -1.345 RESID 36 (I): HA 4.445 4.445 4.295 0.150 RESID 36 (I): C 173.590 173.590 174.051 -0.461 RESID 36 (I): CA 57.750 57.750 57.759 -0.009 RESID 36 (I): CB 40.580 40.580 38.539 2.041 RESID 36 (I): H 6.150 6.150 7.447 -1.297 RESID 37 (P): HA 4.634 4.634 4.543 0.091 RESID 37 (P): C 176.940 176.940 176.032 0.908 RESID 37 (P): CA 61.660 61.660 61.783 -0.123 RESID 37 (P): CB 31.850 31.850 31.332 0.518 RESID 38 (P): HA 4.117 4.117 4.124 -0.007 RESID 38 (P): C 178.320 178.320 178.206 0.114 RESID 38 (P): CA 66.260 66.260 65.885 0.375 RESID 38 (P): CB 32.890 32.890 31.966 0.924 RESID 39 (D): N 113.380 113.380 114.636 -1.256 RESID 39 (D): HA 4.430 4.430 4.458 -0.028 RESID 39 (D): C 177.090 177.090 177.404 -0.314 RESID 39 (D): CA 55.640 55.640 55.915 -0.275 RESID 39 (D): CB 39.540 39.540 40.356 -0.816 RESID 39 (D): H 8.550 8.550 8.666 -0.116 RESID 40 (Q): N 116.780 116.780 117.168 -0.388 RESID 40 (Q): HA 4.464 4.464 4.353 0.111 RESID 40 (Q): C 175.380 175.380 175.570 -0.190 RESID 40 (Q): CA 55.640 55.640 56.970 -1.330 RESID 40 (Q): CB 30.140 30.140 29.836 0.304 RESID 40 (Q): H 7.820 7.820 7.707 0.113 RESID 41 (Q): N 117.720 117.720 118.716 -0.996 RESID 41 (Q): HA 4.244 4.244 4.513 -0.269 RESID 41 (Q): C 176.300 176.300 175.110 1.190 RESID 41 (Q): CA 56.470 56.470 56.209 0.261 RESID 41 (Q): CB 31.650 31.650 29.795 1.855 RESID 41 (Q): H 7.480 7.480 7.231 0.249 RESID 42 (R): N 122.680 122.680 122.203 0.477 RESID 42 (R): HA 4.500 4.500 4.813 -0.313 RESID 42 (R): C 174.050 174.050 173.815 0.235 RESID 42 (R): CA 55.050 55.050 53.467 1.583 RESID 42 (R): CB 31.750 31.750 34.057 -2.307 RESID 42 (R): H 8.530 8.530 8.839 -0.309 RESID 43 (L): N 124.040 124.040 121.718 2.322 RESID 43 (L): C 175.290 175.290 175.185 0.105 RESID 43 (L): CA 52.980 52.980 53.352 -0.372 RESID 43 (L): CB 45.790 45.790 45.087 0.703 RESID 43 (L): H 8.820 8.820 8.750 0.070 RESID 44 (I): N 121.920 121.920 122.211 -0.291 RESID 44 (I): HA 4.992 4.992 4.667 0.325 RESID 44 (I): C 176.060 176.060 174.237 1.823 RESID 44 (I): CA 58.980 58.980 58.373 0.607 RESID 44 (I): CB 41.420 41.420 38.408 3.012 RESID 44 (I): H 9.030 9.030 8.702 0.328 RESID 45 (F): N 125.390 125.390 127.766 -2.376 RESID 45 (F): HA 5.045 5.045 4.884 0.161 RESID 45 (F): C 174.470 174.470 174.611 -0.141 RESID 45 (F): CA 57.020 57.020 56.189 0.831 RESID 45 (F): CB 43.760 43.760 42.754 1.006 RESID 45 (F): H 8.830 8.830 8.913 -0.083 RESID 46 (A): N 132.200 132.200 129.782 2.418 RESID 46 (A): HA 3.690 3.690 3.673 0.017 RESID 46 (A): C 177.290 177.290 177.635 -0.345 RESID 46 (A): CA 52.540 52.540 52.329 0.211 RESID 46 (A): CB 16.570 16.570 16.505 0.066 RESID 46 (A): H 8.810 8.810 8.679 0.131 RESID 47 (G): N 102.340 102.340 103.197 -0.857 RESID 47 (G): C 173.810 173.810 174.131 -0.321 RESID 47 (G): CA 45.350 45.350 44.967 0.383 RESID 47 (G): H 8.130 8.130 8.489 -0.359 RESID 48 (K): N 121.570 121.570 121.044 0.526 RESID 48 (K): HA 4.622 4.622 4.552 0.070 RESID 48 (K): C 174.700 174.700 175.052 -0.352 RESID 48 (K): CA 54.550 54.550 55.027 -0.477 RESID 48 (K): CB 34.530 34.530 34.346 0.184 RESID 48 (K): H 7.980 7.980 7.916 0.064 RESID 49 (Q): N 122.410 122.410 126.114 -3.704 RESID 49 (Q): HA 4.560 4.560 4.602 -0.042 RESID 49 (Q): C 175.670 175.670 175.936 -0.266 RESID 49 (Q): CA 55.740 55.740 56.004 -0.264 RESID 49 (Q): CB 29.000 29.000 29.298 -0.298 RESID 49 (Q): H 8.600 8.600 8.612 -0.012 RESID 50 (L): N 125.520 125.520 127.621 -2.101 RESID 50 (L): HA 4.090 4.090 4.093 -0.003 RESID 50 (L): C 176.660 176.660 176.701 -0.041 RESID 50 (L): CA 54.240 54.240 54.302 -0.062 RESID 50 (L): CB 41.570 41.570 42.274 -0.704 RESID 50 (L): H 8.530 8.530 8.008 0.522 RESID 51 (E): N 122.940 122.940 121.405 1.535 RESID 51 (E): HA 4.488 4.488 4.498 -0.010 RESID 51 (E): C 175.870 175.870 176.619 -0.749 RESID 51 (E): CA 55.960 55.960 54.865 1.095 RESID 51 (E): CB 31.570 31.570 32.074 -0.504 RESID 51 (E): H 8.400 8.400 8.511 -0.111 RESID 52 (D): N 120.030 120.030 125.113 -5.083 RESID 52 (D): HA 4.359 4.359 4.522 -0.163 RESID 52 (D): C 177.330 177.330 177.625 -0.295 RESID 52 (D): CA 56.960 56.960 56.745 0.215 RESID 52 (D): CB 40.850 40.850 40.912 -0.062 RESID 52 (D): H 8.160 8.160 8.796 -0.636 RESID 53 (G): N 106.660 106.660 104.842 1.818 RESID 53 (G): C 174.870 174.870 174.297 0.573 RESID 53 (G): CA 45.170 45.170 44.536 0.634 RESID 53 (G): H 9.390 9.390 8.292 1.098 RESID 54 (R): N 119.050 119.050 120.234 -1.184 RESID 54 (R): HA 4.695 4.695 4.587 0.108 RESID 54 (R): C 175.350 175.350 176.061 -0.711 RESID 54 (R): CA 54.390 54.390 54.999 -0.609 RESID 54 (R): CB 32.650 32.650 32.090 0.560 RESID 54 (R): H 7.460 7.460 7.340 0.120 RESID 55 (T): N 108.400 108.400 111.851 -3.451 RESID 55 (T): HA 5.240 5.240 5.076 0.164 RESID 55 (T): C 176.560 176.560 176.356 0.204 RESID 55 (T): CA 59.690 59.690 60.155 -0.465 RESID 55 (T): CB 72.260 72.260 71.201 1.059 RESID 55 (T): H 8.730 8.730 8.939 -0.209 RESID 56 (L): N 117.920 117.920 122.610 -4.690 RESID 56 (L): HA 4.060 4.060 3.866 0.194 RESID 56 (L): C 180.810 180.810 178.727 2.083 RESID 56 (L): CA 58.710 58.710 59.281 -0.571 RESID 56 (L): CB 40.370 40.370 41.619 -1.249 RESID 56 (L): H 8.140 8.140 8.674 -0.534 RESID 57 (S): N 113.330 113.330 113.836 -0.506 RESID 57 (S): HA 4.370 4.370 4.132 0.238 RESID 57 (S): C 178.310 178.310 176.957 1.353 RESID 57 (S): CA 61.080 61.080 61.740 -0.660 RESID 57 (S): CB 62.530 62.530 62.965 -0.435 RESID 57 (S): H 8.470 8.470 7.805 0.665 RESID 58 (D): N 124.190 124.190 122.755 1.435 RESID 58 (D): HA 4.296 4.296 4.285 0.011 RESID 58 (D): C 177.400 177.400 177.817 -0.417 RESID 58 (D): CA 57.180 57.180 57.023 0.157 RESID 58 (D): CB 40.100 40.100 40.399 -0.299 RESID 58 (D): H 7.930 7.930 8.070 -0.140 RESID 59 (Y): N 115.510 115.510 115.890 -0.380 RESID 59 (Y): HA 4.670 4.670 4.487 0.183 RESID 59 (Y): C 174.700 174.700 175.166 -0.466 RESID 59 (Y): CA 58.250 58.250 58.479 -0.229 RESID 59 (Y): CB 40.070 40.070 38.900 1.170 RESID 59 (Y): H 7.250 7.250 7.417 -0.167 RESID 60 (N): N 115.900 115.900 117.468 -1.568 RESID 60 (N): HA 4.355 4.355 4.382 -0.027 RESID 60 (N): C 174.340 174.340 174.555 -0.215 RESID 60 (N): CA 54.120 54.120 54.374 -0.255 RESID 60 (N): CB 37.410 37.410 37.089 0.321 RESID 60 (N): H 8.150 8.150 8.155 -0.005 RESID 61 (I): N 118.600 118.600 119.794 -1.194 RESID 61 (I): HA 3.393 3.393 3.874 -0.481 RESID 61 (I): C 174.610 174.610 174.884 -0.274 RESID 61 (I): CA 62.420 62.420 61.535 0.885 RESID 61 (I): CB 36.740 36.740 38.563 -1.823 RESID 61 (I): H 7.250 7.250 8.131 -0.881 RESID 62 (Q): N 124.740 124.740 124.386 0.354 RESID 62 (Q): HA 4.506 4.506 4.797 -0.291 RESID 62 (Q): C 175.970 175.970 175.954 0.016 RESID 62 (Q): CA 53.660 53.660 52.601 1.059 RESID 62 (Q): CB 31.650 31.650 32.370 -0.720 RESID 62 (Q): H 7.610 7.610 8.150 -0.540 RESID 63 (K): N 120.300 120.300 121.638 -1.338 RESID 63 (K): HA 4.001 4.001 4.149 -0.148 RESID 63 (K): C 175.810 175.810 176.864 -1.054 RESID 63 (K): CA 57.790 57.790 57.343 0.447 RESID 63 (K): CB 32.650 32.650 32.279 0.371 RESID 63 (K): H 8.490 8.490 8.648 -0.158 RESID 64 (E): N 113.950 113.950 116.675 -2.725 RESID 64 (E): HA 3.465 3.465 3.742 -0.277 RESID 64 (E): C 175.250 175.250 175.848 -0.598 RESID 64 (E): CA 57.890 57.890 57.988 -0.098 RESID 64 (E): CB 25.900 25.900 28.872 -2.972 RESID 64 (E): H 9.280 9.280 8.808 0.472 RESID 65 (S): N 114.730 114.730 115.712 -0.982 RESID 65 (S): HA 4.640 4.640 4.460 0.180 RESID 65 (S): C 172.160 172.160 173.632 -1.472 RESID 65 (S): CA 60.890 60.890 60.915 -0.025 RESID 65 (S): CB 64.910 64.910 63.886 1.024 RESID 65 (S): H 7.670 7.670 7.647 0.023 RESID 66 (T): N 117.110 117.110 119.233 -2.123 RESID 66 (T): HA 5.270 5.270 5.356 -0.086 RESID 66 (T): C 173.950 173.950 174.001 -0.051 RESID 66 (T): CA 62.340 62.340 61.904 0.436 RESID 66 (T): CB 70.080 70.080 70.200 -0.120 RESID 66 (T): H 8.730 8.730 8.325 0.405 RESID 67 (L): N 127.110 127.110 127.618 -0.508 RESID 67 (L): HA 5.060 5.060 5.101 -0.041 RESID 67 (L): C 175.770 175.770 175.390 0.380 RESID 67 (L): CA 53.900 53.900 53.730 0.170 RESID 67 (L): CB 44.260 44.260 45.027 -0.767 RESID 67 (L): H 9.410 9.410 9.105 0.305 RESID 68 (H): N 118.380 118.380 117.942 0.438 RESID 68 (H): HA 5.240 5.240 5.607 -0.367 RESID 68 (H): C 173.150 173.150 173.210 -0.060 RESID 68 (H): CA 55.000 55.000 53.394 1.607 RESID 68 (H): CB 30.530 30.530 32.761 -2.231 RESID 68 (H): H 9.230 9.230 8.850 0.380 RESID 69 (L): N 124.460 124.460 126.534 -2.074 RESID 69 (L): HA 5.190 5.190 5.166 0.024 RESID 69 (L): C 175.270 175.270 174.941 0.329 RESID 69 (L): CA 53.890 53.890 53.957 -0.067 RESID 69 (L): CB 44.380 44.380 44.002 0.378 RESID 69 (L): H 8.340 8.340 8.467 -0.127 RESID 70 (V): N 126.940 126.940 119.811 7.129 RESID 70 (V): HA 4.350 4.350 4.615 -0.265 RESID 70 (V): C 174.000 174.000 173.639 0.361 RESID 70 (V): CA 60.800 60.800 59.748 1.052 RESID 70 (V): CB 34.910 34.910 35.309 -0.398 RESID 70 (V): H 9.200 9.200 8.658 0.542 RESID 71 (L): N 123.130 123.130 119.677 3.453 RESID 71 (L): HA 5.060 5.060 5.124 -0.064 RESID 71 (L): C 177.830 177.830 177.709 0.121 RESID 71 (L): CA 53.940 53.940 52.660 1.280 RESID 71 (L): CB 42.850 42.850 44.129 -1.279 RESID 71 (L): H 8.120 8.120 8.295 -0.175 RESID 72 (R): N 123.490 123.490 123.824 -0.334 RESID 72 (R): HA 4.301 4.301 4.204 0.097 RESID 72 (R): C 175.350 175.350 175.296 0.054 RESID 72 (R): CA 55.610 55.610 56.921 -1.311 RESID 72 (R): CB 31.350 31.350 30.576 0.774 RESID 72 (R): H 8.580 8.580 8.300 0.280 N HA C CA CB H RESID 3 (I): -1.751 -0.083 -0.692 0.224 -0.033 -0.270 RESID 4 (F): -0.241 0.025 0.334 -0.679 -0.706 0.404 RESID 5 (V): -1.286 0.024 -0.345 -0.561 -0.044 -0.019 RESID 6 (K): -0.072 -0.019 0.523 -0.819 0.289 -0.495 RESID 7 (T): -0.186 0.256 0.646 0.567 -0.337 0.004 RESID 8 (L): -1.701 0.098 1.064 -0.027 -0.198 0.376 RESID 9 (T): -4.216 0.135 0.148 -0.437 -0.184 -0.033 RESID 10 (G): -3.346 ----- 0.974 0.388 ----- -0.294 RESID 11 (K): 1.931 -0.366 0.436 1.801 -1.228 -0.218 RESID 12 (T): -1.481 0.204 -0.655 -1.247 1.095 0.124 RESID 13 (I): 1.653 -0.098 -0.093 0.367 0.670 0.373 RESID 14 (T): -1.435 -0.135 0.118 -0.885 -0.219 0.049 RESID 15 (L): 0.214 -0.003 -0.476 -0.637 1.771 -0.192 RESID 16 (E): -1.174 0.062 0.015 -0.587 0.084 -0.516 RESID 17 (V): -0.421 -0.248 -0.758 -0.643 0.777 -0.039 RESID 18 (E): -4.712 0.329 1.114 -0.003 -0.404 0.151 RESID 19 (P): ----- -0.166 -2.164 0.301 0.120 ----- RESID 20 (S): -6.274 0.135 0.346 -1.806 0.956 -1.042 RESID 21 (D): -0.747 0.117 -0.356 0.733 -0.513 0.199 RESID 22 (T): -5.149 0.343 0.436 -2.325 0.938 -0.470 RESID 23 (I): -1.755 -0.022 1.079 -2.834 -3.290 -0.451 RESID 24 (E): 1.367 0.001 -0.231 0.048 -0.898 1.444 RESID 25 (N): 1.766 0.012 0.387 -0.092 0.004 0.310 RESID 26 (V): 0.401 -0.202 0.357 0.962 -0.120 -0.554 RESID 27 (K): -0.582 0.541 1.424 -0.324 1.610 0.186 RESID 28 (A): 0.763 0.018 1.215 0.396 -0.718 -0.272 RESID 29 (K): 1.081 0.148 1.061 0.479 0.921 0.057 RESID 30 (I): 0.432 -0.159 1.037 1.164 -0.933 -0.182 RESID 31 (Q): 2.710 -0.091 0.625 0.520 -0.674 0.534 RESID 32 (D): -0.471 -0.044 -0.674 0.304 -0.202 0.003 RESID 33 (K): -2.105 -0.020 -0.207 -0.148 0.662 -0.132 RESID 34 (E): -1.445 0.100 0.602 -0.554 0.949 0.463 RESID 35 (G): -0.347 ----- -0.248 0.449 ----- 0.298 RESID 36 (I): -1.345 0.150 -0.461 -0.009 2.041 -1.297 RESID 37 (P): ----- 0.091 0.908 -0.123 0.518 ----- RESID 38 (P): ----- -0.007 0.114 0.375 0.924 ----- RESID 39 (D): -1.256 -0.028 -0.314 -0.275 -0.816 -0.116 RESID 40 (Q): -0.388 0.111 -0.190 -1.330 0.304 0.113 RESID 41 (Q): -0.996 -0.269 1.190 0.261 1.855 0.249 RESID 42 (R): 0.477 -0.313 0.235 1.583 -2.307 -0.309 RESID 43 (L): 2.322 ----- 0.105 -0.372 0.703 0.070 RESID 44 (I): -0.291 0.325 1.823 0.607 3.012 0.328 RESID 45 (F): -2.376 0.161 -0.141 0.831 1.006 -0.083 RESID 46 (A): 2.418 0.017 -0.345 0.211 0.066 0.131 RESID 47 (G): -0.857 ----- -0.321 0.383 ----- -0.359 RESID 48 (K): 0.526 0.070 -0.352 -0.477 0.184 0.064 RESID 49 (Q): -3.704 -0.042 -0.266 -0.264 -0.298 -0.012 RESID 50 (L): -2.101 -0.003 -0.041 -0.062 -0.704 0.522 RESID 51 (E): 1.535 -0.010 -0.749 1.095 -0.504 -0.111 RESID 52 (D): -5.083 -0.163 -0.295 0.215 -0.062 -0.636 RESID 53 (G): 1.818 ----- 0.573 0.634 ----- 1.098 RESID 54 (R): -1.184 0.108 -0.711 -0.609 0.560 0.120 RESID 55 (T): -3.451 0.164 0.204 -0.465 1.059 -0.209 RESID 56 (L): -4.690 0.194 2.083 -0.571 -1.249 -0.534 RESID 57 (S): -0.506 0.238 1.353 -0.660 -0.435 0.665 RESID 58 (D): 1.435 0.011 -0.417 0.157 -0.299 -0.140 RESID 59 (Y): -0.380 0.183 -0.466 -0.229 1.170 -0.167 RESID 60 (N): -1.568 -0.027 -0.215 -0.255 0.321 -0.005 RESID 61 (I): -1.194 -0.481 -0.274 0.885 -1.823 -0.881 RESID 62 (Q): 0.354 -0.291 0.016 1.059 -0.720 -0.540 RESID 63 (K): -1.338 -0.148 -1.054 0.447 0.371 -0.158 RESID 64 (E): -2.725 -0.277 -0.598 -0.098 -2.972 0.472 RESID 65 (S): -0.982 0.180 -1.472 -0.025 1.024 0.023 RESID 66 (T): -2.123 -0.086 -0.051 0.436 -0.120 0.405 RESID 67 (L): -0.508 -0.041 0.380 0.170 -0.767 0.305 RESID 68 (H): 0.438 -0.367 -0.060 1.607 -2.231 0.380 RESID 69 (L): -2.074 0.024 0.329 -0.067 0.378 -0.127 RESID 70 (V): 7.129 -0.265 0.361 1.052 -0.398 0.542 RESID 71 (L): 3.453 -0.064 0.121 1.280 -1.279 -0.175 RESID 72 (R): -0.334 0.097 0.054 -1.311 0.774 0.280 DATA CS_STAT_INFO N RMS: 2.310 ppm Count: 68 Average Difference: 0.678 +/- 2.225 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 74 Average Difference: -0.024 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.740 ppm Count: 71 Average Difference: -0.122 +/- 0.735 ppm DATA CS_STAT_INFO CA RMS: 0.830 ppm Count: 71 Average Difference: -0.006 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 1.101 ppm Count: 67 Average Difference: 0.011 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 68 Average Difference: -0.003 +/- 0.446 ppm ############################################################################ For conformer 203: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.113 3.107 RESID 2 (Q): HA 5.249 5.249 5.378 -0.129 RESID 2 (Q): C 175.920 175.920 175.836 0.084 RESID 2 (Q): CA 55.080 55.080 55.130 -0.050 RESID 2 (Q): CB 30.760 30.760 29.820 0.940 RESID 2 (Q): H 8.900 8.900 8.372 0.528 RESID 3 (I): N 115.340 115.340 116.741 -1.401 RESID 3 (I): HA 4.213 4.213 4.166 0.047 RESID 3 (I): C 172.450 172.450 173.673 -1.223 RESID 3 (I): CA 59.570 59.570 59.130 0.440 RESID 3 (I): CB 42.210 42.210 41.716 0.494 RESID 3 (I): H 8.320 8.320 8.516 -0.196 RESID 4 (F): N 118.110 118.110 119.134 -1.024 RESID 4 (F): HA 5.630 5.630 5.664 -0.034 RESID 4 (F): C 175.320 175.320 175.138 0.182 RESID 4 (F): CA 55.210 55.210 54.682 0.528 RESID 4 (F): CB 41.480 41.480 41.768 -0.288 RESID 4 (F): H 8.610 8.610 8.448 0.162 RESID 5 (V): N 121.000 121.000 122.577 -1.577 RESID 5 (V): HA 4.725 4.725 4.625 0.100 RESID 5 (V): C 174.870 174.870 175.293 -0.423 RESID 5 (V): CA 60.620 60.620 61.172 -0.552 RESID 5 (V): CB 34.230 34.230 33.784 0.446 RESID 5 (V): H 9.300 9.300 9.454 -0.154 RESID 6 (K): N 127.520 127.520 128.836 -1.316 RESID 6 (K): HA 5.367 5.367 4.890 0.477 RESID 6 (K): C 177.140 177.140 176.772 0.368 RESID 6 (K): CA 54.520 54.520 54.654 -0.134 RESID 6 (K): CB 35.050 35.050 33.812 1.238 RESID 6 (K): H 8.820 8.820 9.267 -0.447 RESID 7 (T): N 115.400 115.400 115.315 0.085 RESID 7 (T): HA 4.970 4.970 4.711 0.259 RESID 7 (T): C 176.910 176.910 176.974 -0.064 RESID 7 (T): CA 60.470 60.470 60.195 0.275 RESID 7 (T): CB 70.630 70.630 70.807 -0.177 RESID 7 (T): H 8.730 8.730 8.785 -0.055 RESID 8 (L): N 121.330 121.330 117.495 3.835 RESID 8 (L): HA 4.310 4.310 4.579 -0.269 RESID 8 (L): C 178.800 178.800 177.527 1.273 RESID 8 (L): CA 57.580 57.580 57.878 -0.298 RESID 8 (L): CB 41.970 41.970 41.461 0.510 RESID 8 (L): H 9.100 9.100 8.706 0.394 RESID 9 (T): N 105.590 105.590 107.227 -1.637 RESID 9 (T): HA 4.428 4.428 4.294 0.134 RESID 9 (T): C 175.520 175.520 175.628 -0.108 RESID 9 (T): CA 61.400 61.400 61.690 -0.290 RESID 9 (T): CB 69.140 69.140 68.878 0.262 RESID 9 (T): H 7.630 7.630 7.591 0.039 RESID 10 (G): N 108.890 108.890 110.836 -1.946 RESID 10 (G): C 174.070 174.070 173.770 0.300 RESID 10 (G): CA 45.460 45.460 45.210 0.250 RESID 10 (G): H 7.810 7.810 8.068 -0.258 RESID 11 (K): N 121.600 121.600 121.676 -0.076 RESID 11 (K): HA 4.361 4.361 4.354 0.007 RESID 11 (K): C 175.940 175.940 175.588 0.352 RESID 11 (K): CA 56.280 56.280 56.499 -0.219 RESID 11 (K): CB 33.200 33.200 32.929 0.271 RESID 11 (K): H 7.280 7.280 7.567 -0.287 RESID 12 (T): N 120.440 120.440 116.337 4.103 RESID 12 (T): HA 5.046 5.046 5.377 -0.331 RESID 12 (T): C 174.320 174.320 174.309 0.011 RESID 12 (T): CA 62.390 62.390 61.796 0.594 RESID 12 (T): CB 69.910 69.910 70.602 -0.692 RESID 12 (T): H 8.650 8.650 8.184 0.466 RESID 13 (I): N 127.110 127.110 126.121 0.989 RESID 13 (I): HA 4.544 4.544 4.424 0.120 RESID 13 (I): C 175.220 175.220 174.761 0.459 RESID 13 (I): CA 59.980 59.980 60.343 -0.363 RESID 13 (I): CB 40.950 40.950 40.951 -0.001 RESID 13 (I): H 9.450 9.450 9.186 0.264 RESID 14 (T): N 121.520 121.520 122.900 -1.380 RESID 14 (T): HA 4.964 4.964 5.276 -0.312 RESID 14 (T): C 173.790 173.790 174.002 -0.212 RESID 14 (T): CA 61.940 61.940 62.032 -0.092 RESID 14 (T): CB 69.650 69.650 69.724 -0.074 RESID 14 (T): H 8.710 8.710 8.529 0.181 RESID 15 (L): N 124.800 124.800 128.622 -3.822 RESID 15 (L): HA 4.780 4.780 4.672 0.108 RESID 15 (L): C 174.670 174.670 175.622 -0.952 RESID 15 (L): CA 52.830 52.830 53.618 -0.788 RESID 15 (L): CB 47.070 47.070 44.443 2.627 RESID 15 (L): H 8.710 8.710 9.090 -0.380 RESID 16 (E): N 122.160 122.160 123.939 -1.779 RESID 16 (E): HA 4.917 4.917 4.643 0.274 RESID 16 (E): C 175.860 175.860 176.118 -0.258 RESID 16 (E): CA 54.820 54.820 55.994 -1.174 RESID 16 (E): CB 29.450 29.450 29.496 -0.046 RESID 16 (E): H 8.140 8.140 8.708 -0.568 RESID 17 (V): N 117.210 117.210 119.788 -2.578 RESID 17 (V): HA 4.714 4.714 4.875 -0.161 RESID 17 (V): C 174.160 174.160 174.625 -0.465 RESID 17 (V): CA 58.430 58.430 58.982 -0.552 RESID 17 (V): CB 36.400 36.400 36.170 0.230 RESID 17 (V): H 8.900 8.900 8.989 -0.089 RESID 18 (E): N 118.990 118.990 121.604 -2.614 RESID 18 (E): HA 5.079 5.079 4.834 0.245 RESID 18 (E): C 176.160 176.160 175.617 0.543 RESID 18 (E): CA 52.720 52.720 52.848 -0.128 RESID 18 (E): CB 30.310 30.310 31.289 -0.979 RESID 18 (E): H 8.640 8.640 8.125 0.515 RESID 19 (P): HA 4.141 4.141 4.254 -0.113 RESID 19 (P): C 175.310 175.310 177.807 -2.497 RESID 19 (P): CA 65.470 65.470 65.485 -0.015 RESID 19 (P): CB 31.950 31.950 31.917 0.033 RESID 20 (S): N 103.400 103.400 110.972 -7.572 RESID 20 (S): HA 4.370 4.370 4.288 0.082 RESID 20 (S): C 174.660 174.660 174.434 0.226 RESID 20 (S): CA 57.400 57.400 58.849 -1.449 RESID 20 (S): CB 63.370 63.370 62.783 0.586 RESID 20 (S): H 7.040 7.040 8.065 -1.025 RESID 21 (D): N 123.480 123.480 123.234 0.246 RESID 21 (D): HA 4.695 4.695 4.714 -0.019 RESID 21 (D): C 176.360 176.360 175.855 0.505 RESID 21 (D): CA 55.700 55.700 55.258 0.442 RESID 21 (D): CB 40.800 40.800 41.344 -0.545 RESID 21 (D): H 8.030 8.030 7.779 0.251 RESID 22 (T): N 108.800 108.800 111.921 -3.121 RESID 22 (T): HA 4.920 4.920 4.933 -0.013 RESID 22 (T): C 176.750 176.750 176.050 0.700 RESID 22 (T): CA 59.690 59.690 60.599 -0.909 RESID 22 (T): CB 71.200 71.200 71.263 -0.063 RESID 22 (T): H 7.900 7.900 8.002 -0.102 RESID 23 (I): N 121.190 121.190 121.986 -0.796 RESID 23 (I): HA 3.657 3.657 3.831 -0.174 RESID 23 (I): C 179.040 179.040 177.684 1.356 RESID 23 (I): CA 62.260 62.260 62.682 -0.422 RESID 23 (I): CB 34.350 34.350 36.436 -2.086 RESID 23 (I): H 8.560 8.560 8.651 -0.091 RESID 24 (E): N 120.830 120.830 121.849 -1.019 RESID 24 (E): HA 3.917 3.917 3.844 0.073 RESID 24 (E): C 178.640 178.640 178.686 -0.046 RESID 24 (E): CA 60.220 60.220 60.239 -0.019 RESID 24 (E): CB 28.280 28.280 29.395 -1.115 RESID 24 (E): H 9.760 9.760 8.433 1.327 RESID 25 (N): N 120.570 120.570 117.920 2.650 RESID 25 (N): HA 4.525 4.525 4.491 0.034 RESID 25 (N): C 178.380 178.380 178.040 0.340 RESID 25 (N): CA 56.060 56.060 56.089 -0.029 RESID 25 (N): CB 38.450 38.450 38.664 -0.214 RESID 25 (N): H 7.920 7.920 7.725 0.195 RESID 26 (V): N 121.710 121.710 119.899 1.811 RESID 26 (V): HA 3.397 3.397 3.684 -0.287 RESID 26 (V): C 177.950 177.950 178.024 -0.074 RESID 26 (V): CA 67.660 67.660 66.365 1.295 RESID 26 (V): CB 30.840 30.840 30.977 -0.137 RESID 26 (V): H 8.070 8.070 8.321 -0.251 RESID 27 (K): N 118.860 118.860 120.444 -1.584 RESID 27 (K): HA 4.580 4.580 4.175 0.405 RESID 27 (K): C 180.550 180.550 179.165 1.385 RESID 27 (K): CA 59.250 59.250 59.746 -0.496 RESID 27 (K): CB 33.730 33.730 32.256 1.474 RESID 27 (K): H 8.560 8.560 8.284 0.276 RESID 28 (A): N 123.440 123.440 121.949 1.491 RESID 28 (A): HA 4.160 4.160 4.123 0.037 RESID 28 (A): C 180.300 180.300 179.241 1.059 RESID 28 (A): CA 55.370 55.370 55.121 0.249 RESID 28 (A): CB 17.710 17.710 18.434 -0.725 RESID 28 (A): H 8.060 8.060 8.216 -0.156 RESID 29 (K): N 119.940 119.940 118.961 0.979 RESID 29 (K): HA 4.207 4.207 4.079 0.128 RESID 29 (K): C 180.320 180.320 179.008 1.312 RESID 29 (K): CA 59.650 59.650 59.193 0.457 RESID 29 (K): CB 33.290 33.290 32.411 0.879 RESID 29 (K): H 7.850 7.850 7.539 0.311 RESID 30 (I): N 121.080 121.080 120.583 0.497 RESID 30 (I): HA 3.507 3.507 3.650 -0.143 RESID 30 (I): C 178.310 178.310 177.473 0.837 RESID 30 (I): CA 66.150 66.150 64.980 1.170 RESID 30 (I): CB 36.800 36.800 37.959 -1.159 RESID 30 (I): H 8.280 8.280 8.177 0.103 RESID 31 (Q): N 123.490 123.490 120.451 3.039 RESID 31 (Q): HA 3.829 3.829 3.891 -0.062 RESID 31 (Q): C 178.890 178.890 178.220 0.670 RESID 31 (Q): CA 60.000 60.000 59.495 0.505 RESID 31 (Q): CB 27.720 27.720 28.424 -0.704 RESID 31 (Q): H 8.580 8.580 8.291 0.289 RESID 32 (D): N 119.360 119.360 119.454 -0.094 RESID 32 (D): HA 4.354 4.354 4.381 -0.027 RESID 32 (D): C 177.250 177.250 177.898 -0.648 RESID 32 (D): CA 57.190 57.190 56.949 0.241 RESID 32 (D): CB 40.580 40.580 40.801 -0.221 RESID 32 (D): H 8.010 8.010 8.009 0.001 RESID 33 (K): N 115.130 115.130 117.949 -2.819 RESID 33 (K): HA 4.337 4.337 4.313 0.024 RESID 33 (K): C 177.870 177.870 177.717 0.153 RESID 33 (K): CA 58.050 58.050 57.881 0.169 RESID 33 (K): CB 34.170 34.170 33.273 0.897 RESID 33 (K): H 7.430 7.430 7.459 -0.029 RESID 34 (E): N 113.870 113.870 114.557 -0.687 RESID 34 (E): HA 4.625 4.625 4.526 0.099 RESID 34 (E): C 177.840 177.840 177.235 0.605 RESID 34 (E): CA 55.170 55.170 55.983 -0.813 RESID 34 (E): CB 32.660 32.660 31.948 0.712 RESID 34 (E): H 8.740 8.740 7.820 0.920 RESID 35 (G): N 108.650 108.650 109.323 -0.673 RESID 35 (G): C 173.960 173.960 174.120 -0.160 RESID 35 (G): CA 46.080 46.080 45.834 0.246 RESID 35 (G): H 8.530 8.530 8.364 0.166 RESID 36 (I): N 119.880 119.880 121.051 -1.171 RESID 36 (I): HA 4.445 4.445 4.273 0.172 RESID 36 (I): C 173.590 173.590 174.101 -0.511 RESID 36 (I): CA 57.750 57.750 57.756 -0.006 RESID 36 (I): CB 40.580 40.580 38.969 1.611 RESID 36 (I): H 6.150 6.150 7.501 -1.351 RESID 37 (P): HA 4.634 4.634 4.444 0.190 RESID 37 (P): C 176.940 176.940 176.122 0.818 RESID 37 (P): CA 61.660 61.660 62.138 -0.478 RESID 37 (P): CB 31.850 31.850 31.493 0.357 RESID 38 (P): HA 4.117 4.117 4.150 -0.033 RESID 38 (P): C 178.320 178.320 178.140 0.180 RESID 38 (P): CA 66.260 66.260 65.910 0.350 RESID 38 (P): CB 32.890 32.890 31.722 1.168 RESID 39 (D): N 113.380 113.380 115.093 -1.713 RESID 39 (D): HA 4.430 4.430 4.353 0.077 RESID 39 (D): C 177.090 177.090 177.314 -0.224 RESID 39 (D): CA 55.640 55.640 56.712 -1.071 RESID 39 (D): CB 39.540 39.540 39.083 0.458 RESID 39 (D): H 8.550 8.550 8.806 -0.256 RESID 40 (Q): N 116.780 116.780 118.675 -1.895 RESID 40 (Q): HA 4.464 4.464 4.299 0.165 RESID 40 (Q): C 175.380 175.380 176.202 -0.822 RESID 40 (Q): CA 55.640 55.640 56.545 -0.905 RESID 40 (Q): CB 30.140 30.140 30.298 -0.158 RESID 40 (Q): H 7.820 7.820 7.855 -0.035 RESID 41 (Q): N 117.720 117.720 119.622 -1.902 RESID 41 (Q): HA 4.244 4.244 4.219 0.025 RESID 41 (Q): C 176.300 176.300 175.312 0.988 RESID 41 (Q): CA 56.470 56.470 57.146 -0.676 RESID 41 (Q): CB 31.650 31.650 29.179 2.471 RESID 41 (Q): H 7.480 7.480 7.691 -0.211 RESID 42 (R): N 122.680 122.680 122.094 0.586 RESID 42 (R): HA 4.500 4.500 4.632 -0.132 RESID 42 (R): C 174.050 174.050 174.704 -0.654 RESID 42 (R): CA 55.050 55.050 54.991 0.059 RESID 42 (R): CB 31.750 31.750 33.015 -1.265 RESID 42 (R): H 8.530 8.530 8.948 -0.418 RESID 43 (L): N 124.040 124.040 125.371 -1.331 RESID 43 (L): C 175.290 175.290 175.767 -0.477 RESID 43 (L): CA 52.980 52.980 53.584 -0.604 RESID 43 (L): CB 45.790 45.790 44.084 1.706 RESID 43 (L): H 8.820 8.820 8.848 -0.028 RESID 44 (I): N 121.920 121.920 120.122 1.798 RESID 44 (I): HA 4.992 4.992 4.910 0.082 RESID 44 (I): C 176.060 176.060 174.768 1.292 RESID 44 (I): CA 58.980 58.980 60.455 -1.475 RESID 44 (I): CB 41.420 41.420 42.052 -0.632 RESID 44 (I): H 9.030 9.030 8.404 0.626 RESID 45 (F): N 125.390 125.390 128.674 -3.284 RESID 45 (F): HA 5.045 5.045 4.971 0.074 RESID 45 (F): C 174.470 174.470 175.545 -1.075 RESID 45 (F): CA 57.020 57.020 57.874 -0.854 RESID 45 (F): CB 43.760 43.760 40.789 2.971 RESID 45 (F): H 8.830 8.830 8.234 0.596 RESID 46 (A): N 132.200 132.200 122.973 9.227 RESID 46 (A): HA 3.690 3.690 4.182 -0.492 RESID 46 (A): C 177.290 177.290 177.366 -0.076 RESID 46 (A): CA 52.540 52.540 51.172 1.368 RESID 46 (A): CB 16.570 16.570 16.389 0.181 RESID 46 (A): H 8.810 8.810 8.043 0.767 RESID 47 (G): N 102.340 102.340 107.910 -5.570 RESID 47 (G): C 173.810 173.810 174.415 -0.605 RESID 47 (G): CA 45.350 45.350 45.452 -0.102 RESID 47 (G): H 8.130 8.130 8.195 -0.065 RESID 48 (K): N 121.570 121.570 120.351 1.219 RESID 48 (K): HA 4.622 4.622 4.540 0.082 RESID 48 (K): C 174.700 174.700 175.067 -0.367 RESID 48 (K): CA 54.550 54.550 54.793 -0.243 RESID 48 (K): CB 34.530 34.530 33.784 0.746 RESID 48 (K): H 7.980 7.980 7.740 0.240 RESID 49 (Q): N 122.410 122.410 122.492 -0.082 RESID 49 (Q): HA 4.560 4.560 4.581 -0.021 RESID 49 (Q): C 175.670 175.670 175.527 0.143 RESID 49 (Q): CA 55.740 55.740 55.070 0.670 RESID 49 (Q): CB 29.000 29.000 29.637 -0.637 RESID 49 (Q): H 8.600 8.600 8.384 0.216 RESID 50 (L): N 125.520 125.520 124.036 1.484 RESID 50 (L): HA 4.090 4.090 4.236 -0.146 RESID 50 (L): C 176.660 176.660 176.654 0.006 RESID 50 (L): CA 54.240 54.240 54.678 -0.438 RESID 50 (L): CB 41.570 41.570 41.742 -0.173 RESID 50 (L): H 8.530 8.530 8.639 -0.109 RESID 51 (E): N 122.940 122.940 122.468 0.472 RESID 51 (E): HA 4.488 4.488 4.612 -0.124 RESID 51 (E): C 175.870 175.870 177.020 -1.150 RESID 51 (E): CA 55.960 55.960 55.128 0.832 RESID 51 (E): CB 31.570 31.570 31.837 -0.268 RESID 51 (E): H 8.400 8.400 8.630 -0.230 RESID 52 (D): N 120.030 120.030 124.040 -4.010 RESID 52 (D): HA 4.359 4.359 4.424 -0.065 RESID 52 (D): C 177.330 177.330 177.761 -0.431 RESID 52 (D): CA 56.960 56.960 58.299 -1.339 RESID 52 (D): CB 40.850 40.850 41.062 -0.212 RESID 52 (D): H 8.160 8.160 8.913 -0.753 RESID 53 (G): N 106.660 106.660 105.891 0.769 RESID 53 (G): C 174.870 174.870 173.709 1.161 RESID 53 (G): CA 45.170 45.170 44.644 0.526 RESID 53 (G): H 9.390 9.390 8.390 1.000 RESID 54 (R): N 119.050 119.050 121.552 -2.502 RESID 54 (R): HA 4.695 4.695 4.715 -0.020 RESID 54 (R): C 175.350 175.350 175.000 0.350 RESID 54 (R): CA 54.390 54.390 54.309 0.081 RESID 54 (R): CB 32.650 32.650 33.591 -0.941 RESID 54 (R): H 7.460 7.460 7.409 0.051 RESID 55 (T): N 108.400 108.400 113.305 -4.905 RESID 55 (T): HA 5.240 5.240 5.057 0.183 RESID 55 (T): C 176.560 176.560 175.932 0.628 RESID 55 (T): CA 59.690 59.690 60.401 -0.711 RESID 55 (T): CB 72.260 72.260 71.161 1.099 RESID 55 (T): H 8.730 8.730 8.757 -0.027 RESID 56 (L): N 117.920 117.920 121.286 -3.366 RESID 56 (L): HA 4.060 4.060 4.116 -0.056 RESID 56 (L): C 180.810 180.810 179.063 1.747 RESID 56 (L): CA 58.710 58.710 58.214 0.496 RESID 56 (L): CB 40.370 40.370 41.554 -1.184 RESID 56 (L): H 8.140 8.140 8.595 -0.455 RESID 57 (S): N 113.330 113.330 115.222 -1.892 RESID 57 (S): HA 4.370 4.370 4.112 0.258 RESID 57 (S): C 178.310 178.310 177.051 1.259 RESID 57 (S): CA 61.080 61.080 61.975 -0.895 RESID 57 (S): CB 62.530 62.530 62.853 -0.323 RESID 57 (S): H 8.470 8.470 8.540 -0.070 RESID 58 (D): N 124.190 124.190 121.531 2.659 RESID 58 (D): HA 4.296 4.296 4.425 -0.129 RESID 58 (D): C 177.400 177.400 177.563 -0.163 RESID 58 (D): CA 57.180 57.180 56.696 0.484 RESID 58 (D): CB 40.100 40.100 40.319 -0.219 RESID 58 (D): H 7.930 7.930 7.910 0.020 RESID 59 (Y): N 115.510 115.510 116.519 -1.009 RESID 59 (Y): HA 4.670 4.670 4.599 0.071 RESID 59 (Y): C 174.700 174.700 174.445 0.255 RESID 59 (Y): CA 58.250 58.250 56.793 1.457 RESID 59 (Y): CB 40.070 40.070 37.822 2.248 RESID 59 (Y): H 7.250 7.250 7.289 -0.039 RESID 60 (N): N 115.900 115.900 115.910 -0.010 RESID 60 (N): HA 4.355 4.355 4.380 -0.025 RESID 60 (N): C 174.340 174.340 174.559 -0.219 RESID 60 (N): CA 54.120 54.120 54.326 -0.206 RESID 60 (N): CB 37.410 37.410 36.349 1.061 RESID 60 (N): H 8.150 8.150 7.845 0.305 RESID 61 (I): N 118.600 118.600 119.176 -0.576 RESID 61 (I): HA 3.393 3.393 3.905 -0.512 RESID 61 (I): C 174.610 174.610 175.456 -0.846 RESID 61 (I): CA 62.420 62.420 61.647 0.773 RESID 61 (I): CB 36.740 36.740 38.272 -1.532 RESID 61 (I): H 7.250 7.250 8.034 -0.784 RESID 62 (Q): N 124.740 124.740 125.131 -0.391 RESID 62 (Q): HA 4.506 4.506 4.782 -0.276 RESID 62 (Q): C 175.970 175.970 175.562 0.408 RESID 62 (Q): CA 53.660 53.660 53.361 0.299 RESID 62 (Q): CB 31.650 31.650 31.683 -0.033 RESID 62 (Q): H 7.610 7.610 7.925 -0.315 RESID 63 (K): N 120.300 120.300 121.155 -0.855 RESID 63 (K): HA 4.001 4.001 3.952 0.049 RESID 63 (K): C 175.810 175.810 176.595 -0.785 RESID 63 (K): CA 57.790 57.790 57.821 -0.031 RESID 63 (K): CB 32.650 32.650 31.793 0.857 RESID 63 (K): H 8.490 8.490 8.526 -0.036 RESID 64 (E): N 113.950 113.950 117.127 -3.177 RESID 64 (E): HA 3.465 3.465 3.259 0.206 RESID 64 (E): C 175.250 175.250 175.420 -0.170 RESID 64 (E): CA 57.890 57.890 57.781 0.109 RESID 64 (E): CB 25.900 25.900 28.811 -2.911 RESID 64 (E): H 9.280 9.280 8.844 0.436 RESID 65 (S): N 114.730 114.730 115.432 -0.702 RESID 65 (S): HA 4.640 4.640 4.385 0.255 RESID 65 (S): C 172.160 172.160 173.542 -1.382 RESID 65 (S): CA 60.890 60.890 60.215 0.675 RESID 65 (S): CB 64.910 64.910 63.800 1.110 RESID 65 (S): H 7.670 7.670 7.462 0.208 RESID 66 (T): N 117.110 117.110 119.423 -2.313 RESID 66 (T): HA 5.270 5.270 5.083 0.187 RESID 66 (T): C 173.950 173.950 173.944 0.006 RESID 66 (T): CA 62.340 62.340 62.243 0.097 RESID 66 (T): CB 70.080 70.080 69.993 0.087 RESID 66 (T): H 8.730 8.730 8.182 0.548 RESID 67 (L): N 127.110 127.110 127.362 -0.252 RESID 67 (L): HA 5.060 5.060 5.037 0.023 RESID 67 (L): C 175.770 175.770 175.045 0.725 RESID 67 (L): CA 53.900 53.900 53.403 0.497 RESID 67 (L): CB 44.260 44.260 44.932 -0.672 RESID 67 (L): H 9.410 9.410 9.218 0.192 RESID 68 (H): N 118.380 118.380 122.266 -3.886 RESID 68 (H): HA 5.240 5.240 5.395 -0.155 RESID 68 (H): C 173.150 173.150 173.703 -0.553 RESID 68 (H): CA 55.000 55.000 54.268 0.732 RESID 68 (H): CB 30.530 30.530 32.704 -2.174 RESID 68 (H): H 9.230 9.230 9.096 0.134 RESID 69 (L): N 124.460 124.460 130.068 -5.608 RESID 69 (L): HA 5.190 5.190 4.860 0.330 RESID 69 (L): C 175.270 175.270 174.737 0.533 RESID 69 (L): CA 53.890 53.890 53.975 -0.085 RESID 69 (L): CB 44.380 44.380 43.415 0.965 RESID 69 (L): H 8.340 8.340 7.972 0.368 RESID 70 (V): N 126.940 126.940 126.575 0.365 RESID 70 (V): HA 4.350 4.350 4.467 -0.117 RESID 70 (V): C 174.000 174.000 174.580 -0.580 RESID 70 (V): CA 60.800 60.800 60.796 0.004 RESID 70 (V): CB 34.910 34.910 35.437 -0.527 RESID 70 (V): H 9.200 9.200 8.798 0.402 RESID 71 (L): N 123.130 123.130 125.706 -2.576 RESID 71 (L): HA 5.060 5.060 5.049 0.011 RESID 71 (L): C 177.830 177.830 176.917 0.913 RESID 71 (L): CA 53.940 53.940 53.102 0.837 RESID 71 (L): CB 42.850 42.850 43.204 -0.354 RESID 71 (L): H 8.120 8.120 8.388 -0.268 RESID 72 (R): N 123.490 123.490 123.785 -0.295 RESID 72 (R): HA 4.301 4.301 4.243 0.058 RESID 72 (R): C 175.350 175.350 175.056 0.294 RESID 72 (R): CA 55.610 55.610 56.397 -0.787 RESID 72 (R): CB 31.350 31.350 30.734 0.616 RESID 72 (R): H 8.580 8.580 8.216 0.364 N HA C CA CB H RESID 3 (I): -1.401 0.047 -1.223 0.440 0.494 -0.196 RESID 4 (F): -1.024 -0.034 0.182 0.528 -0.288 0.162 RESID 5 (V): -1.577 0.100 -0.423 -0.552 0.446 -0.154 RESID 6 (K): -1.316 0.477 0.368 -0.134 1.238 -0.447 RESID 7 (T): 0.085 0.259 -0.064 0.275 -0.177 -0.055 RESID 8 (L): 3.835 -0.269 1.273 -0.298 0.510 0.394 RESID 9 (T): -1.637 0.134 -0.108 -0.290 0.262 0.039 RESID 10 (G): -1.946 ----- 0.300 0.250 ----- -0.258 RESID 11 (K): -0.076 0.007 0.352 -0.219 0.271 -0.287 RESID 12 (T): 4.103 -0.331 0.011 0.594 -0.692 0.466 RESID 13 (I): 0.989 0.120 0.459 -0.363 -0.001 0.264 RESID 14 (T): -1.380 -0.312 -0.212 -0.092 -0.074 0.181 RESID 15 (L): -3.822 0.108 -0.952 -0.788 2.627 -0.380 RESID 16 (E): -1.779 0.274 -0.258 -1.174 -0.046 -0.568 RESID 17 (V): -2.578 -0.161 -0.465 -0.552 0.230 -0.089 RESID 18 (E): -2.614 0.245 0.543 -0.128 -0.979 0.515 RESID 19 (P): ----- -0.113 -2.497 -0.015 0.033 ----- RESID 20 (S): -7.572 0.082 0.226 -1.449 0.586 -1.025 RESID 21 (D): 0.246 -0.019 0.505 0.442 -0.545 0.251 RESID 22 (T): -3.121 -0.013 0.700 -0.909 -0.063 -0.102 RESID 23 (I): -0.796 -0.174 1.356 -0.422 -2.086 -0.091 RESID 24 (E): -1.019 0.073 -0.046 -0.019 -1.115 1.327 RESID 25 (N): 2.650 0.034 0.340 -0.029 -0.214 0.195 RESID 26 (V): 1.811 -0.287 -0.074 1.295 -0.137 -0.251 RESID 27 (K): -1.584 0.405 1.385 -0.496 1.474 0.276 RESID 28 (A): 1.491 0.037 1.059 0.249 -0.725 -0.156 RESID 29 (K): 0.979 0.128 1.312 0.457 0.879 0.311 RESID 30 (I): 0.497 -0.143 0.837 1.170 -1.159 0.103 RESID 31 (Q): 3.039 -0.062 0.670 0.505 -0.704 0.289 RESID 32 (D): -0.094 -0.027 -0.648 0.241 -0.221 0.001 RESID 33 (K): -2.819 0.024 0.153 0.169 0.897 -0.029 RESID 34 (E): -0.687 0.099 0.605 -0.813 0.712 0.920 RESID 35 (G): -0.673 ----- -0.160 0.246 ----- 0.166 RESID 36 (I): -1.171 0.172 -0.511 -0.006 1.611 -1.351 RESID 37 (P): ----- 0.190 0.818 -0.478 0.357 ----- RESID 38 (P): ----- -0.033 0.180 0.350 1.168 ----- RESID 39 (D): -1.713 0.077 -0.224 -1.071 0.458 -0.256 RESID 40 (Q): -1.895 0.165 -0.822 -0.905 -0.158 -0.035 RESID 41 (Q): -1.902 0.025 0.988 -0.676 2.471 -0.211 RESID 42 (R): 0.586 -0.132 -0.654 0.059 -1.265 -0.418 RESID 43 (L): -1.331 ----- -0.477 -0.604 1.706 -0.028 RESID 44 (I): 1.798 0.082 1.292 -1.475 -0.632 0.626 RESID 45 (F): -3.284 0.074 -1.075 -0.854 2.971 0.596 RESID 46 (A): 9.227 -0.492 -0.076 1.368 0.181 0.767 RESID 47 (G): -5.570 ----- -0.605 -0.102 ----- -0.065 RESID 48 (K): 1.219 0.082 -0.367 -0.243 0.746 0.240 RESID 49 (Q): -0.082 -0.021 0.143 0.670 -0.637 0.216 RESID 50 (L): 1.484 -0.146 0.006 -0.438 -0.173 -0.109 RESID 51 (E): 0.472 -0.124 -1.150 0.832 -0.268 -0.230 RESID 52 (D): -4.010 -0.065 -0.431 -1.339 -0.212 -0.753 RESID 53 (G): 0.769 ----- 1.161 0.526 ----- 1.000 RESID 54 (R): -2.502 -0.020 0.350 0.081 -0.941 0.051 RESID 55 (T): -4.905 0.183 0.628 -0.711 1.099 -0.027 RESID 56 (L): -3.366 -0.056 1.747 0.496 -1.184 -0.455 RESID 57 (S): -1.892 0.258 1.259 -0.895 -0.323 -0.070 RESID 58 (D): 2.659 -0.129 -0.163 0.484 -0.219 0.020 RESID 59 (Y): -1.009 0.071 0.255 1.457 2.248 -0.039 RESID 60 (N): -0.010 -0.025 -0.219 -0.206 1.061 0.305 RESID 61 (I): -0.576 -0.512 -0.846 0.773 -1.532 -0.784 RESID 62 (Q): -0.391 -0.276 0.408 0.299 -0.033 -0.315 RESID 63 (K): -0.855 0.049 -0.785 -0.031 0.857 -0.036 RESID 64 (E): -3.177 0.206 -0.170 0.109 -2.911 0.436 RESID 65 (S): -0.702 0.255 -1.382 0.675 1.110 0.208 RESID 66 (T): -2.313 0.187 0.006 0.097 0.087 0.548 RESID 67 (L): -0.252 0.023 0.725 0.497 -0.672 0.192 RESID 68 (H): -3.886 -0.155 -0.553 0.732 -2.174 0.134 RESID 69 (L): -5.608 0.330 0.533 -0.085 0.965 0.368 RESID 70 (V): 0.365 -0.117 -0.580 0.004 -0.527 0.402 RESID 71 (L): -2.576 0.011 0.913 0.837 -0.354 -0.268 RESID 72 (R): -0.295 0.058 0.294 -0.787 0.616 0.364 DATA CS_STAT_INFO N RMS: 2.658 ppm Count: 68 Average Difference: 0.785 +/- 2.559 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 74 Average Difference: -0.044 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.767 ppm Count: 71 Average Difference: -0.087 +/- 0.768 ppm DATA CS_STAT_INFO CA RMS: 0.656 ppm Count: 71 Average Difference: 0.035 +/- 0.659 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 67 Average Difference: -0.117 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 68 Average Difference: -0.049 +/- 0.444 ppm ############################################################################ For conformer 204: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.201 3.019 RESID 2 (Q): HA 5.249 5.249 5.505 -0.256 RESID 2 (Q): C 175.920 175.920 175.831 0.089 RESID 2 (Q): CA 55.080 55.080 54.700 0.381 RESID 2 (Q): CB 30.760 30.760 30.663 0.097 RESID 2 (Q): H 8.900 8.900 8.360 0.540 RESID 3 (I): N 115.340 115.340 115.336 0.004 RESID 3 (I): HA 4.213 4.213 4.253 -0.040 RESID 3 (I): C 172.450 172.450 173.252 -0.802 RESID 3 (I): CA 59.570 59.570 59.372 0.198 RESID 3 (I): CB 42.210 42.210 42.132 0.078 RESID 3 (I): H 8.320 8.320 8.691 -0.371 RESID 4 (F): N 118.110 118.110 119.227 -1.117 RESID 4 (F): HA 5.630 5.630 5.450 0.180 RESID 4 (F): C 175.320 175.320 174.989 0.331 RESID 4 (F): CA 55.210 55.210 55.318 -0.108 RESID 4 (F): CB 41.480 41.480 41.995 -0.515 RESID 4 (F): H 8.610 8.610 8.759 -0.149 RESID 5 (V): N 121.000 121.000 122.292 -1.292 RESID 5 (V): HA 4.725 4.725 4.731 -0.006 RESID 5 (V): C 174.870 174.870 174.400 0.470 RESID 5 (V): CA 60.620 60.620 61.329 -0.709 RESID 5 (V): CB 34.230 34.230 33.953 0.277 RESID 5 (V): H 9.300 9.300 9.362 -0.062 RESID 6 (K): N 127.520 127.520 128.450 -0.930 RESID 6 (K): HA 5.367 5.367 5.280 0.087 RESID 6 (K): C 177.140 177.140 175.491 1.649 RESID 6 (K): CA 54.520 54.520 54.391 0.129 RESID 6 (K): CB 35.050 35.050 36.525 -1.475 RESID 6 (K): H 8.820 8.820 9.033 -0.213 RESID 7 (T): N 115.400 115.400 115.784 -0.384 RESID 7 (T): HA 4.970 4.970 4.567 0.403 RESID 7 (T): C 176.910 176.910 175.351 1.559 RESID 7 (T): CA 60.470 60.470 59.809 0.661 RESID 7 (T): CB 70.630 70.630 71.037 -0.407 RESID 7 (T): H 8.730 8.730 8.704 0.026 RESID 8 (L): N 121.330 121.330 121.209 0.121 RESID 8 (L): HA 4.310 4.310 4.449 -0.139 RESID 8 (L): C 178.800 178.800 178.020 0.780 RESID 8 (L): CA 57.580 57.580 57.157 0.423 RESID 8 (L): CB 41.970 41.970 42.181 -0.211 RESID 8 (L): H 9.100 9.100 8.967 0.133 RESID 9 (T): N 105.590 105.590 110.239 -4.649 RESID 9 (T): HA 4.428 4.428 4.288 0.140 RESID 9 (T): C 175.520 175.520 175.563 -0.043 RESID 9 (T): CA 61.400 61.400 62.900 -1.500 RESID 9 (T): CB 69.140 69.140 68.596 0.544 RESID 9 (T): H 7.630 7.630 8.079 -0.449 RESID 10 (G): N 108.890 108.890 109.625 -0.735 RESID 10 (G): C 174.070 174.070 174.021 0.049 RESID 10 (G): CA 45.460 45.460 44.797 0.663 RESID 10 (G): H 7.810 7.810 7.876 -0.066 RESID 11 (K): N 121.600 121.600 121.731 -0.131 RESID 11 (K): HA 4.361 4.361 4.264 0.097 RESID 11 (K): C 175.940 175.940 175.391 0.549 RESID 11 (K): CA 56.280 56.280 56.877 -0.597 RESID 11 (K): CB 33.200 33.200 33.338 -0.138 RESID 11 (K): H 7.280 7.280 7.789 -0.509 RESID 12 (T): N 120.440 120.440 119.456 0.984 RESID 12 (T): HA 5.046 5.046 5.176 -0.130 RESID 12 (T): C 174.320 174.320 174.148 0.172 RESID 12 (T): CA 62.390 62.390 61.234 1.156 RESID 12 (T): CB 69.910 69.910 70.201 -0.291 RESID 12 (T): H 8.650 8.650 8.151 0.499 RESID 13 (I): N 127.110 127.110 120.722 6.388 RESID 13 (I): HA 4.544 4.544 4.723 -0.179 RESID 13 (I): C 175.220 175.220 174.274 0.946 RESID 13 (I): CA 59.980 59.980 59.364 0.616 RESID 13 (I): CB 40.950 40.950 40.500 0.450 RESID 13 (I): H 9.450 9.450 9.134 0.316 RESID 14 (T): N 121.520 121.520 120.957 0.563 RESID 14 (T): HA 4.964 4.964 5.246 -0.282 RESID 14 (T): C 173.790 173.790 174.227 -0.437 RESID 14 (T): CA 61.940 61.940 62.010 -0.070 RESID 14 (T): CB 69.650 69.650 70.217 -0.567 RESID 14 (T): H 8.710 8.710 8.336 0.374 RESID 15 (L): N 124.800 124.800 125.497 -0.697 RESID 15 (L): HA 4.780 4.780 4.746 0.034 RESID 15 (L): C 174.670 174.670 175.255 -0.585 RESID 15 (L): CA 52.830 52.830 53.622 -0.792 RESID 15 (L): CB 47.070 47.070 45.106 1.964 RESID 15 (L): H 8.710 8.710 9.126 -0.416 RESID 16 (E): N 122.160 122.160 124.045 -1.885 RESID 16 (E): HA 4.917 4.917 5.050 -0.133 RESID 16 (E): C 175.860 175.860 175.813 0.047 RESID 16 (E): CA 54.820 54.820 55.471 -0.652 RESID 16 (E): CB 29.450 29.450 30.652 -1.202 RESID 16 (E): H 8.140 8.140 8.718 -0.578 RESID 17 (V): N 117.210 117.210 121.169 -3.959 RESID 17 (V): HA 4.714 4.714 5.037 -0.323 RESID 17 (V): C 174.160 174.160 174.891 -0.731 RESID 17 (V): CA 58.430 58.430 58.965 -0.535 RESID 17 (V): CB 36.400 36.400 35.675 0.725 RESID 17 (V): H 8.900 8.900 8.943 -0.043 RESID 18 (E): N 118.990 118.990 122.463 -3.473 RESID 18 (E): HA 5.079 5.079 4.779 0.300 RESID 18 (E): C 176.160 176.160 175.070 1.090 RESID 18 (E): CA 52.720 52.720 52.839 -0.119 RESID 18 (E): CB 30.310 30.310 30.479 -0.169 RESID 18 (E): H 8.640 8.640 8.585 0.055 RESID 19 (P): HA 4.141 4.141 4.202 -0.061 RESID 19 (P): C 175.310 175.310 178.049 -2.739 RESID 19 (P): CA 65.470 65.470 65.842 -0.372 RESID 19 (P): CB 31.950 31.950 31.951 -0.001 RESID 20 (S): N 103.400 103.400 111.649 -8.249 RESID 20 (S): HA 4.370 4.370 4.327 0.043 RESID 20 (S): C 174.660 174.660 174.281 0.379 RESID 20 (S): CA 57.400 57.400 58.870 -1.470 RESID 20 (S): CB 63.370 63.370 62.816 0.554 RESID 20 (S): H 7.040 7.040 8.261 -1.221 RESID 21 (D): N 123.480 123.480 123.773 -0.293 RESID 21 (D): HA 4.695 4.695 4.640 0.055 RESID 21 (D): C 176.360 176.360 175.466 0.894 RESID 21 (D): CA 55.700 55.700 55.298 0.402 RESID 21 (D): CB 40.800 40.800 41.258 -0.458 RESID 21 (D): H 8.030 8.030 7.668 0.362 RESID 22 (T): N 108.800 108.800 112.852 -4.052 RESID 22 (T): HA 4.920 4.920 4.784 0.136 RESID 22 (T): C 176.750 176.750 176.092 0.658 RESID 22 (T): CA 59.690 59.690 61.329 -1.639 RESID 22 (T): CB 71.200 71.200 70.943 0.257 RESID 22 (T): H 7.900 7.900 8.204 -0.304 RESID 23 (I): N 121.190 121.190 122.130 -0.940 RESID 23 (I): HA 3.657 3.657 3.919 -0.262 RESID 23 (I): C 179.040 179.040 177.752 1.288 RESID 23 (I): CA 62.260 62.260 61.639 0.621 RESID 23 (I): CB 34.350 34.350 36.067 -1.717 RESID 23 (I): H 8.560 8.560 8.570 -0.010 RESID 24 (E): N 120.830 120.830 121.674 -0.844 RESID 24 (E): HA 3.917 3.917 3.990 -0.073 RESID 24 (E): C 178.640 178.640 178.353 0.287 RESID 24 (E): CA 60.220 60.220 59.623 0.597 RESID 24 (E): CB 28.280 28.280 29.665 -1.385 RESID 24 (E): H 9.760 9.760 7.901 1.859 RESID 25 (N): N 120.570 120.570 118.331 2.239 RESID 25 (N): HA 4.525 4.525 4.504 0.021 RESID 25 (N): C 178.380 178.380 177.837 0.543 RESID 25 (N): CA 56.060 56.060 56.277 -0.217 RESID 25 (N): CB 38.450 38.450 38.823 -0.373 RESID 25 (N): H 7.920 7.920 7.724 0.196 RESID 26 (V): N 121.710 121.710 119.236 2.474 RESID 26 (V): HA 3.397 3.397 3.728 -0.331 RESID 26 (V): C 177.950 177.950 177.950 0.000 RESID 26 (V): CA 67.660 67.660 66.037 1.623 RESID 26 (V): CB 30.840 30.840 30.943 -0.103 RESID 26 (V): H 8.070 8.070 8.191 -0.121 RESID 27 (K): N 118.860 118.860 119.953 -1.093 RESID 27 (K): HA 4.580 4.580 4.192 0.388 RESID 27 (K): C 180.550 180.550 179.043 1.507 RESID 27 (K): CA 59.250 59.250 59.505 -0.255 RESID 27 (K): CB 33.730 33.730 32.242 1.488 RESID 27 (K): H 8.560 8.560 7.864 0.696 RESID 28 (A): N 123.440 123.440 122.362 1.078 RESID 28 (A): HA 4.160 4.160 4.162 -0.002 RESID 28 (A): C 180.300 180.300 179.333 0.967 RESID 28 (A): CA 55.370 55.370 54.856 0.514 RESID 28 (A): CB 17.710 17.710 18.402 -0.692 RESID 28 (A): H 8.060 8.060 7.927 0.133 RESID 29 (K): N 119.940 119.940 119.365 0.575 RESID 29 (K): HA 4.207 4.207 3.987 0.220 RESID 29 (K): C 180.320 180.320 179.275 1.045 RESID 29 (K): CA 59.650 59.650 59.442 0.208 RESID 29 (K): CB 33.290 33.290 32.305 0.985 RESID 29 (K): H 7.850 7.850 7.604 0.246 RESID 30 (I): N 121.080 121.080 119.846 1.234 RESID 30 (I): HA 3.507 3.507 3.620 -0.113 RESID 30 (I): C 178.310 178.310 177.448 0.862 RESID 30 (I): CA 66.150 66.150 64.890 1.260 RESID 30 (I): CB 36.800 36.800 37.591 -0.791 RESID 30 (I): H 8.280 8.280 7.499 0.781 RESID 31 (Q): N 123.490 123.490 120.310 3.180 RESID 31 (Q): HA 3.829 3.829 3.935 -0.106 RESID 31 (Q): C 178.890 178.890 178.353 0.537 RESID 31 (Q): CA 60.000 60.000 59.367 0.633 RESID 31 (Q): CB 27.720 27.720 28.406 -0.686 RESID 31 (Q): H 8.580 8.580 7.886 0.694 RESID 32 (D): N 119.360 119.360 118.496 0.864 RESID 32 (D): HA 4.354 4.354 4.411 -0.057 RESID 32 (D): C 177.250 177.250 177.996 -0.746 RESID 32 (D): CA 57.190 57.190 56.709 0.481 RESID 32 (D): CB 40.580 40.580 40.850 -0.270 RESID 32 (D): H 8.010 8.010 8.046 -0.036 RESID 33 (K): N 115.130 115.130 118.997 -3.867 RESID 33 (K): HA 4.337 4.337 4.267 0.070 RESID 33 (K): C 177.870 177.870 178.103 -0.233 RESID 33 (K): CA 58.050 58.050 58.119 -0.069 RESID 33 (K): CB 34.170 34.170 33.182 0.988 RESID 33 (K): H 7.430 7.430 7.464 -0.034 RESID 34 (E): N 113.870 113.870 113.974 -0.104 RESID 34 (E): HA 4.625 4.625 4.526 0.099 RESID 34 (E): C 177.840 177.840 176.983 0.857 RESID 34 (E): CA 55.170 55.170 55.747 -0.577 RESID 34 (E): CB 32.660 32.660 31.852 0.808 RESID 34 (E): H 8.740 8.740 8.221 0.519 RESID 35 (G): N 108.650 108.650 109.185 -0.535 RESID 35 (G): C 173.960 173.960 174.489 -0.529 RESID 35 (G): CA 46.080 46.080 45.782 0.298 RESID 35 (G): H 8.530 8.530 8.179 0.351 RESID 36 (I): N 119.880 119.880 121.733 -1.853 RESID 36 (I): HA 4.445 4.445 4.253 0.192 RESID 36 (I): C 173.590 173.590 174.151 -0.561 RESID 36 (I): CA 57.750 57.750 58.309 -0.559 RESID 36 (I): CB 40.580 40.580 38.220 2.360 RESID 36 (I): H 6.150 6.150 7.674 -1.524 RESID 37 (P): HA 4.634 4.634 4.531 0.103 RESID 37 (P): C 176.940 176.940 175.973 0.967 RESID 37 (P): CA 61.660 61.660 61.810 -0.150 RESID 37 (P): CB 31.850 31.850 31.256 0.594 RESID 38 (P): HA 4.117 4.117 4.147 -0.030 RESID 38 (P): C 178.320 178.320 178.510 -0.190 RESID 38 (P): CA 66.260 66.260 65.735 0.525 RESID 38 (P): CB 32.890 32.890 31.919 0.971 RESID 39 (D): N 113.380 113.380 115.685 -2.305 RESID 39 (D): HA 4.430 4.430 4.351 0.079 RESID 39 (D): C 177.090 177.090 177.601 -0.511 RESID 39 (D): CA 55.640 55.640 57.157 -1.517 RESID 39 (D): CB 39.540 39.540 40.480 -0.940 RESID 39 (D): H 8.550 8.550 8.681 -0.131 RESID 40 (Q): N 116.780 116.780 115.878 0.902 RESID 40 (Q): HA 4.464 4.464 4.500 -0.036 RESID 40 (Q): C 175.380 175.380 175.638 -0.258 RESID 40 (Q): CA 55.640 55.640 54.902 0.738 RESID 40 (Q): CB 30.140 30.140 29.368 0.772 RESID 40 (Q): H 7.820 7.820 8.115 -0.295 RESID 41 (Q): N 117.720 117.720 119.717 -1.997 RESID 41 (Q): HA 4.244 4.244 4.458 -0.214 RESID 41 (Q): C 176.300 176.300 175.809 0.491 RESID 41 (Q): CA 56.470 56.470 56.034 0.436 RESID 41 (Q): CB 31.650 31.650 29.575 2.075 RESID 41 (Q): H 7.480 7.480 7.263 0.217 RESID 42 (R): N 122.680 122.680 126.437 -3.757 RESID 42 (R): HA 4.500 4.500 4.651 -0.151 RESID 42 (R): C 174.050 174.050 173.993 0.057 RESID 42 (R): CA 55.050 55.050 54.783 0.267 RESID 42 (R): CB 31.750 31.750 31.949 -0.199 RESID 42 (R): H 8.530 8.530 8.576 -0.046 RESID 43 (L): N 124.040 124.040 127.485 -3.445 RESID 43 (L): C 175.290 175.290 175.730 -0.440 RESID 43 (L): CA 52.980 52.980 54.559 -1.579 RESID 43 (L): CB 45.790 45.790 43.794 1.996 RESID 43 (L): H 8.820 8.820 8.829 -0.009 RESID 44 (I): N 121.920 121.920 122.665 -0.745 RESID 44 (I): HA 4.992 4.992 5.090 -0.098 RESID 44 (I): C 176.060 176.060 174.399 1.661 RESID 44 (I): CA 58.980 58.980 60.227 -1.247 RESID 44 (I): CB 41.420 41.420 40.961 0.459 RESID 44 (I): H 9.030 9.030 8.569 0.461 RESID 45 (F): N 125.390 125.390 127.688 -2.298 RESID 45 (F): HA 5.045 5.045 5.042 0.003 RESID 45 (F): C 174.470 174.470 174.230 0.240 RESID 45 (F): CA 57.020 57.020 56.613 0.407 RESID 45 (F): CB 43.760 43.760 43.171 0.589 RESID 45 (F): H 8.830 8.830 8.933 -0.103 RESID 46 (A): N 132.200 132.200 130.576 1.624 RESID 46 (A): HA 3.690 3.690 3.681 0.009 RESID 46 (A): C 177.290 177.290 177.750 -0.460 RESID 46 (A): CA 52.540 52.540 52.495 0.045 RESID 46 (A): CB 16.570 16.570 16.557 0.013 RESID 46 (A): H 8.810 8.810 8.604 0.206 RESID 47 (G): N 102.340 102.340 104.152 -1.812 RESID 47 (G): C 173.810 173.810 174.713 -0.903 RESID 47 (G): CA 45.350 45.350 45.640 -0.290 RESID 47 (G): H 8.130 8.130 8.519 -0.389 RESID 48 (K): N 121.570 121.570 121.310 0.260 RESID 48 (K): HA 4.622 4.622 4.637 -0.015 RESID 48 (K): C 174.700 174.700 175.097 -0.397 RESID 48 (K): CA 54.550 54.550 54.995 -0.445 RESID 48 (K): CB 34.530 34.530 34.430 0.100 RESID 48 (K): H 7.980 7.980 7.915 0.065 RESID 49 (Q): N 122.410 122.410 123.442 -1.032 RESID 49 (Q): HA 4.560 4.560 4.851 -0.291 RESID 49 (Q): C 175.670 175.670 175.742 -0.072 RESID 49 (Q): CA 55.740 55.740 55.826 -0.086 RESID 49 (Q): CB 29.000 29.000 29.747 -0.747 RESID 49 (Q): H 8.600 8.600 8.553 0.047 RESID 50 (L): N 125.520 125.520 128.648 -3.128 RESID 50 (L): HA 4.090 4.090 4.708 -0.618 RESID 50 (L): C 176.660 176.660 176.271 0.389 RESID 50 (L): CA 54.240 54.240 54.285 -0.045 RESID 50 (L): CB 41.570 41.570 42.705 -1.135 RESID 50 (L): H 8.530 8.530 8.847 -0.317 RESID 51 (E): N 122.940 122.940 122.797 0.143 RESID 51 (E): HA 4.488 4.488 4.553 -0.065 RESID 51 (E): C 175.870 175.870 177.177 -1.307 RESID 51 (E): CA 55.960 55.960 55.537 0.423 RESID 51 (E): CB 31.570 31.570 31.827 -0.257 RESID 51 (E): H 8.400 8.400 8.302 0.098 RESID 52 (D): N 120.030 120.030 125.702 -5.672 RESID 52 (D): HA 4.359 4.359 4.326 0.033 RESID 52 (D): C 177.330 177.330 178.226 -0.896 RESID 52 (D): CA 56.960 56.960 57.854 -0.894 RESID 52 (D): CB 40.850 40.850 40.687 0.163 RESID 52 (D): H 8.160 8.160 8.887 -0.727 RESID 53 (G): N 106.660 106.660 105.711 0.949 RESID 53 (G): C 174.870 174.870 174.107 0.763 RESID 53 (G): CA 45.170 45.170 45.227 -0.057 RESID 53 (G): H 9.390 9.390 8.619 0.771 RESID 54 (R): N 119.050 119.050 120.836 -1.786 RESID 54 (R): HA 4.695 4.695 4.519 0.176 RESID 54 (R): C 175.350 175.350 175.452 -0.102 RESID 54 (R): CA 54.390 54.390 55.011 -0.621 RESID 54 (R): CB 32.650 32.650 32.588 0.062 RESID 54 (R): H 7.460 7.460 7.660 -0.200 RESID 55 (T): N 108.400 108.400 115.320 -6.920 RESID 55 (T): HA 5.240 5.240 4.754 0.486 RESID 55 (T): C 176.560 176.560 175.733 0.827 RESID 55 (T): CA 59.690 59.690 61.407 -1.717 RESID 55 (T): CB 72.260 72.260 70.065 2.195 RESID 55 (T): H 8.730 8.730 8.358 0.372 RESID 56 (L): N 117.920 117.920 122.430 -4.510 RESID 56 (L): HA 4.060 4.060 4.349 -0.289 RESID 56 (L): C 180.810 180.810 177.988 2.822 RESID 56 (L): CA 58.710 58.710 56.574 2.136 RESID 56 (L): CB 40.370 40.370 41.478 -1.108 RESID 56 (L): H 8.140 8.140 8.644 -0.504 RESID 57 (S): N 113.330 113.330 115.653 -2.323 RESID 57 (S): HA 4.370 4.370 4.142 0.228 RESID 57 (S): C 178.310 178.310 176.784 1.526 RESID 57 (S): CA 61.080 61.080 62.167 -1.087 RESID 57 (S): CB 62.530 62.530 62.906 -0.376 RESID 57 (S): H 8.470 8.470 8.064 0.406 RESID 58 (D): N 124.190 124.190 121.971 2.219 RESID 58 (D): HA 4.296 4.296 4.357 -0.061 RESID 58 (D): C 177.400 177.400 177.457 -0.057 RESID 58 (D): CA 57.180 57.180 56.727 0.452 RESID 58 (D): CB 40.100 40.100 40.439 -0.339 RESID 58 (D): H 7.930 7.930 7.959 -0.029 RESID 59 (Y): N 115.510 115.510 115.501 0.009 RESID 59 (Y): HA 4.670 4.670 4.627 0.043 RESID 59 (Y): C 174.700 174.700 174.843 -0.143 RESID 59 (Y): CA 58.250 58.250 57.550 0.701 RESID 59 (Y): CB 40.070 40.070 38.361 1.709 RESID 59 (Y): H 7.250 7.250 7.540 -0.290 RESID 60 (N): N 115.900 115.900 117.816 -1.916 RESID 60 (N): HA 4.355 4.355 4.340 0.015 RESID 60 (N): C 174.340 174.340 174.815 -0.475 RESID 60 (N): CA 54.120 54.120 54.219 -0.099 RESID 60 (N): CB 37.410 37.410 37.048 0.362 RESID 60 (N): H 8.150 8.150 7.767 0.383 RESID 61 (I): N 118.600 118.600 118.543 0.057 RESID 61 (I): HA 3.393 3.393 3.722 -0.329 RESID 61 (I): C 174.610 174.610 175.650 -1.040 RESID 61 (I): CA 62.420 62.420 61.691 0.728 RESID 61 (I): CB 36.740 36.740 37.979 -1.239 RESID 61 (I): H 7.250 7.250 7.418 -0.168 RESID 62 (Q): N 124.740 124.740 124.903 -0.163 RESID 62 (Q): HA 4.506 4.506 4.659 -0.153 RESID 62 (Q): C 175.970 175.970 175.533 0.437 RESID 62 (Q): CA 53.660 53.660 53.801 -0.141 RESID 62 (Q): CB 31.650 31.650 31.207 0.443 RESID 62 (Q): H 7.610 7.610 8.199 -0.589 RESID 63 (K): N 120.300 120.300 122.699 -2.399 RESID 63 (K): HA 4.001 4.001 3.934 0.067 RESID 63 (K): C 175.810 175.810 176.886 -1.076 RESID 63 (K): CA 57.790 57.790 58.029 -0.238 RESID 63 (K): CB 32.650 32.650 32.448 0.202 RESID 63 (K): H 8.490 8.490 8.610 -0.120 RESID 64 (E): N 113.950 113.950 119.098 -5.148 RESID 64 (E): HA 3.465 3.465 3.295 0.170 RESID 64 (E): C 175.250 175.250 175.431 -0.181 RESID 64 (E): CA 57.890 57.890 58.240 -0.350 RESID 64 (E): CB 25.900 25.900 29.216 -3.316 RESID 64 (E): H 9.280 9.280 8.629 0.651 RESID 65 (S): N 114.730 114.730 115.885 -1.155 RESID 65 (S): HA 4.640 4.640 4.470 0.170 RESID 65 (S): C 172.160 172.160 173.608 -1.448 RESID 65 (S): CA 60.890 60.890 60.694 0.196 RESID 65 (S): CB 64.910 64.910 63.821 1.089 RESID 65 (S): H 7.670 7.670 7.607 0.063 RESID 66 (T): N 117.110 117.110 119.754 -2.644 RESID 66 (T): HA 5.270 5.270 5.467 -0.197 RESID 66 (T): C 173.950 173.950 174.296 -0.346 RESID 66 (T): CA 62.340 62.340 62.006 0.334 RESID 66 (T): CB 70.080 70.080 70.138 -0.058 RESID 66 (T): H 8.730 8.730 8.319 0.411 RESID 67 (L): N 127.110 127.110 126.610 0.500 RESID 67 (L): HA 5.060 5.060 5.047 0.013 RESID 67 (L): C 175.770 175.770 175.288 0.482 RESID 67 (L): CA 53.900 53.900 53.853 0.047 RESID 67 (L): CB 44.260 44.260 45.182 -0.923 RESID 67 (L): H 9.410 9.410 9.156 0.254 RESID 68 (H): N 118.380 118.380 121.695 -3.315 RESID 68 (H): HA 5.240 5.240 5.492 -0.252 RESID 68 (H): C 173.150 173.150 173.916 -0.766 RESID 68 (H): CA 55.000 55.000 54.342 0.658 RESID 68 (H): CB 30.530 30.530 32.539 -2.010 RESID 68 (H): H 9.230 9.230 9.034 0.196 RESID 69 (L): N 124.460 124.460 130.442 -5.982 RESID 69 (L): HA 5.190 5.190 5.059 0.131 RESID 69 (L): C 175.270 175.270 174.698 0.572 RESID 69 (L): CA 53.890 53.890 53.763 0.127 RESID 69 (L): CB 44.380 44.380 43.518 0.862 RESID 69 (L): H 8.340 8.340 7.890 0.450 RESID 70 (V): N 126.940 126.940 128.380 -1.440 RESID 70 (V): HA 4.350 4.350 4.460 -0.110 RESID 70 (V): C 174.000 174.000 174.659 -0.659 RESID 70 (V): CA 60.800 60.800 60.825 -0.025 RESID 70 (V): CB 34.910 34.910 34.951 -0.041 RESID 70 (V): H 9.200 9.200 8.939 0.261 RESID 71 (L): N 123.130 123.130 125.217 -2.087 RESID 71 (L): HA 5.060 5.060 4.679 0.381 RESID 71 (L): C 177.830 177.830 178.048 -0.218 RESID 71 (L): CA 53.940 53.940 54.420 -0.480 RESID 71 (L): CB 42.850 42.850 41.720 1.130 RESID 71 (L): H 8.120 8.120 8.637 -0.517 RESID 72 (R): N 123.490 123.490 121.910 1.580 RESID 72 (R): HA 4.301 4.301 4.136 0.165 RESID 72 (R): C 175.350 175.350 176.358 -1.008 RESID 72 (R): CA 55.610 55.610 57.786 -2.176 RESID 72 (R): CB 31.350 31.350 30.513 0.837 RESID 72 (R): H 8.580 8.580 8.498 0.082 N HA C CA CB H RESID 3 (I): 0.004 -0.040 -0.802 0.198 0.078 -0.371 RESID 4 (F): -1.117 0.180 0.331 -0.108 -0.515 -0.149 RESID 5 (V): -1.292 -0.006 0.470 -0.709 0.277 -0.062 RESID 6 (K): -0.930 0.087 1.649 0.129 -1.475 -0.213 RESID 7 (T): -0.384 0.403 1.559 0.661 -0.407 0.026 RESID 8 (L): 0.121 -0.139 0.780 0.423 -0.211 0.133 RESID 9 (T): -4.649 0.140 -0.043 -1.500 0.544 -0.449 RESID 10 (G): -0.735 ----- 0.049 0.663 ----- -0.066 RESID 11 (K): -0.131 0.097 0.549 -0.597 -0.138 -0.509 RESID 12 (T): 0.984 -0.130 0.172 1.156 -0.291 0.499 RESID 13 (I): 6.388 -0.179 0.946 0.616 0.450 0.316 RESID 14 (T): 0.563 -0.282 -0.437 -0.070 -0.567 0.374 RESID 15 (L): -0.697 0.034 -0.585 -0.792 1.964 -0.416 RESID 16 (E): -1.885 -0.133 0.047 -0.652 -1.202 -0.578 RESID 17 (V): -3.959 -0.323 -0.731 -0.535 0.725 -0.043 RESID 18 (E): -3.473 0.300 1.090 -0.119 -0.169 0.055 RESID 19 (P): ----- -0.061 -2.739 -0.372 -0.001 ----- RESID 20 (S): -8.249 0.043 0.379 -1.470 0.554 -1.221 RESID 21 (D): -0.293 0.055 0.894 0.402 -0.458 0.362 RESID 22 (T): -4.052 0.136 0.658 -1.639 0.257 -0.304 RESID 23 (I): -0.940 -0.262 1.288 0.621 -1.717 -0.010 RESID 24 (E): -0.844 -0.073 0.287 0.597 -1.385 1.859 RESID 25 (N): 2.239 0.021 0.543 -0.217 -0.373 0.196 RESID 26 (V): 2.474 -0.331 0.000 1.623 -0.103 -0.121 RESID 27 (K): -1.093 0.388 1.507 -0.255 1.488 0.696 RESID 28 (A): 1.078 -0.002 0.967 0.514 -0.692 0.133 RESID 29 (K): 0.575 0.220 1.045 0.208 0.985 0.246 RESID 30 (I): 1.234 -0.113 0.862 1.260 -0.791 0.781 RESID 31 (Q): 3.180 -0.106 0.537 0.633 -0.686 0.694 RESID 32 (D): 0.864 -0.057 -0.746 0.481 -0.270 -0.036 RESID 33 (K): -3.867 0.070 -0.233 -0.069 0.988 -0.034 RESID 34 (E): -0.104 0.099 0.857 -0.577 0.808 0.519 RESID 35 (G): -0.535 ----- -0.529 0.298 ----- 0.351 RESID 36 (I): -1.853 0.192 -0.561 -0.559 2.360 -1.524 RESID 37 (P): ----- 0.103 0.967 -0.150 0.594 ----- RESID 38 (P): ----- -0.030 -0.190 0.525 0.971 ----- RESID 39 (D): -2.305 0.079 -0.511 -1.517 -0.940 -0.131 RESID 40 (Q): 0.902 -0.036 -0.258 0.738 0.772 -0.295 RESID 41 (Q): -1.997 -0.214 0.491 0.436 2.075 0.217 RESID 42 (R): -3.757 -0.151 0.057 0.267 -0.199 -0.046 RESID 43 (L): -3.445 ----- -0.440 -1.579 1.996 -0.009 RESID 44 (I): -0.745 -0.098 1.661 -1.247 0.459 0.461 RESID 45 (F): -2.298 0.003 0.240 0.407 0.589 -0.103 RESID 46 (A): 1.624 0.009 -0.460 0.045 0.013 0.206 RESID 47 (G): -1.812 ----- -0.903 -0.290 ----- -0.389 RESID 48 (K): 0.260 -0.015 -0.397 -0.445 0.100 0.065 RESID 49 (Q): -1.032 -0.291 -0.072 -0.086 -0.747 0.047 RESID 50 (L): -3.128 -0.618 0.389 -0.045 -1.135 -0.317 RESID 51 (E): 0.143 -0.065 -1.307 0.423 -0.257 0.098 RESID 52 (D): -5.672 0.033 -0.896 -0.894 0.163 -0.727 RESID 53 (G): 0.949 ----- 0.763 -0.057 ----- 0.771 RESID 54 (R): -1.786 0.176 -0.102 -0.621 0.062 -0.200 RESID 55 (T): -6.920 0.486 0.827 -1.717 2.195 0.372 RESID 56 (L): -4.510 -0.289 2.822 2.136 -1.108 -0.504 RESID 57 (S): -2.323 0.228 1.526 -1.087 -0.376 0.406 RESID 58 (D): 2.219 -0.061 -0.057 0.452 -0.339 -0.029 RESID 59 (Y): 0.009 0.043 -0.143 0.701 1.709 -0.290 RESID 60 (N): -1.916 0.015 -0.475 -0.099 0.362 0.383 RESID 61 (I): 0.057 -0.329 -1.040 0.728 -1.239 -0.168 RESID 62 (Q): -0.163 -0.153 0.437 -0.141 0.443 -0.589 RESID 63 (K): -2.399 0.067 -1.076 -0.238 0.202 -0.120 RESID 64 (E): -5.148 0.170 -0.181 -0.350 -3.316 0.651 RESID 65 (S): -1.155 0.170 -1.448 0.196 1.089 0.063 RESID 66 (T): -2.644 -0.197 -0.346 0.334 -0.058 0.411 RESID 67 (L): 0.500 0.013 0.482 0.047 -0.923 0.254 RESID 68 (H): -3.315 -0.252 -0.766 0.658 -2.010 0.196 RESID 69 (L): -5.982 0.131 0.572 0.127 0.862 0.450 RESID 70 (V): -1.440 -0.110 -0.659 -0.025 -0.041 0.261 RESID 71 (L): -2.087 0.381 -0.218 -0.480 1.130 -0.517 RESID 72 (R): 1.580 0.165 -1.008 -2.176 0.837 0.082 DATA CS_STAT_INFO N RMS: 2.749 ppm Count: 68 Average Difference: 1.148 +/- 2.516 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 74 Average Difference: -0.023 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.888 ppm Count: 71 Average Difference: -0.119 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 0.790 ppm Count: 71 Average Difference: 0.062 +/- 0.793 ppm DATA CS_STAT_INFO CB RMS: 1.034 ppm Count: 67 Average Difference: -0.061 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 68 Average Difference: -0.039 +/- 0.485 ppm ############################################################################ For conformer 205: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.699 1.521 RESID 2 (Q): HA 5.249 5.249 5.391 -0.142 RESID 2 (Q): C 175.920 175.920 174.926 0.994 RESID 2 (Q): CA 55.080 55.080 54.420 0.660 RESID 2 (Q): CB 30.760 30.760 30.930 -0.170 RESID 2 (Q): H 8.900 8.900 8.413 0.487 RESID 3 (I): N 115.340 115.340 118.538 -3.198 RESID 3 (I): HA 4.213 4.213 4.499 -0.286 RESID 3 (I): C 172.450 172.450 172.962 -0.512 RESID 3 (I): CA 59.570 59.570 59.510 0.060 RESID 3 (I): CB 42.210 42.210 41.924 0.286 RESID 3 (I): H 8.320 8.320 8.341 -0.021 RESID 4 (F): N 118.110 118.110 119.990 -1.880 RESID 4 (F): HA 5.630 5.630 5.639 -0.009 RESID 4 (F): C 175.320 175.320 175.156 0.164 RESID 4 (F): CA 55.210 55.210 55.456 -0.246 RESID 4 (F): CB 41.480 41.480 42.154 -0.674 RESID 4 (F): H 8.610 8.610 8.305 0.305 RESID 5 (V): N 121.000 121.000 121.229 -0.229 RESID 5 (V): HA 4.725 4.725 4.820 -0.095 RESID 5 (V): C 174.870 174.870 174.949 -0.079 RESID 5 (V): CA 60.620 60.620 61.206 -0.586 RESID 5 (V): CB 34.230 34.230 34.856 -0.626 RESID 5 (V): H 9.300 9.300 9.184 0.116 RESID 6 (K): N 127.520 127.520 127.997 -0.477 RESID 6 (K): HA 5.367 5.367 5.304 0.063 RESID 6 (K): C 177.140 177.140 176.609 0.531 RESID 6 (K): CA 54.520 54.520 54.626 -0.106 RESID 6 (K): CB 35.050 35.050 34.666 0.384 RESID 6 (K): H 8.820 8.820 8.809 0.011 RESID 7 (T): N 115.400 115.400 117.185 -1.785 RESID 7 (T): HA 4.970 4.970 4.502 0.468 RESID 7 (T): C 176.910 176.910 176.236 0.674 RESID 7 (T): CA 60.470 60.470 60.601 -0.131 RESID 7 (T): CB 70.630 70.630 69.590 1.040 RESID 7 (T): H 8.730 8.730 8.346 0.384 RESID 8 (L): N 121.330 121.330 120.777 0.553 RESID 8 (L): HA 4.310 4.310 4.392 -0.082 RESID 8 (L): C 178.800 178.800 178.228 0.572 RESID 8 (L): CA 57.580 57.580 57.136 0.444 RESID 8 (L): CB 41.970 41.970 41.254 0.716 RESID 8 (L): H 9.100 9.100 8.574 0.526 RESID 9 (T): N 105.590 105.590 109.982 -4.392 RESID 9 (T): HA 4.428 4.428 4.256 0.172 RESID 9 (T): C 175.520 175.520 175.742 -0.222 RESID 9 (T): CA 61.400 61.400 62.283 -0.883 RESID 9 (T): CB 69.140 69.140 68.788 0.352 RESID 9 (T): H 7.630 7.630 7.843 -0.213 RESID 10 (G): N 108.890 108.890 111.593 -2.703 RESID 10 (G): C 174.070 174.070 173.339 0.731 RESID 10 (G): CA 45.460 45.460 45.058 0.402 RESID 10 (G): H 7.810 7.810 7.872 -0.062 RESID 11 (K): N 121.600 121.600 121.167 0.433 RESID 11 (K): HA 4.361 4.361 4.300 0.061 RESID 11 (K): C 175.940 175.940 175.815 0.125 RESID 11 (K): CA 56.280 56.280 56.216 0.064 RESID 11 (K): CB 33.200 33.200 33.349 -0.149 RESID 11 (K): H 7.280 7.280 7.816 -0.536 RESID 12 (T): N 120.440 120.440 121.666 -1.226 RESID 12 (T): HA 5.046 5.046 4.910 0.136 RESID 12 (T): C 174.320 174.320 174.769 -0.449 RESID 12 (T): CA 62.390 62.390 62.268 0.122 RESID 12 (T): CB 69.910 69.910 69.500 0.410 RESID 12 (T): H 8.650 8.650 8.169 0.481 RESID 13 (I): N 127.110 127.110 122.012 5.098 RESID 13 (I): HA 4.544 4.544 4.704 -0.160 RESID 13 (I): C 175.220 175.220 174.807 0.413 RESID 13 (I): CA 59.980 59.980 59.205 0.775 RESID 13 (I): CB 40.950 40.950 41.114 -0.163 RESID 13 (I): H 9.450 9.450 9.079 0.371 RESID 14 (T): N 121.520 121.520 120.742 0.778 RESID 14 (T): HA 4.964 4.964 4.739 0.225 RESID 14 (T): C 173.790 173.790 173.574 0.216 RESID 14 (T): CA 61.940 61.940 62.610 -0.670 RESID 14 (T): CB 69.650 69.650 69.742 -0.092 RESID 14 (T): H 8.710 8.710 8.532 0.178 RESID 15 (L): N 124.800 124.800 125.550 -0.750 RESID 15 (L): HA 4.780 4.780 4.780 0.000 RESID 15 (L): C 174.670 174.670 175.415 -0.745 RESID 15 (L): CA 52.830 52.830 53.484 -0.654 RESID 15 (L): CB 47.070 47.070 43.964 3.106 RESID 15 (L): H 8.710 8.710 8.523 0.187 RESID 16 (E): N 122.160 122.160 122.975 -0.815 RESID 16 (E): HA 4.917 4.917 5.198 -0.281 RESID 16 (E): C 175.860 175.860 176.137 -0.277 RESID 16 (E): CA 54.820 54.820 55.394 -0.574 RESID 16 (E): CB 29.450 29.450 31.403 -1.953 RESID 16 (E): H 8.140 8.140 8.643 -0.503 RESID 17 (V): N 117.210 117.210 119.722 -2.512 RESID 17 (V): HA 4.714 4.714 4.814 -0.100 RESID 17 (V): C 174.160 174.160 174.506 -0.346 RESID 17 (V): CA 58.430 58.430 59.430 -1.000 RESID 17 (V): CB 36.400 36.400 35.695 0.705 RESID 17 (V): H 8.900 8.900 8.709 0.191 RESID 18 (E): N 118.990 118.990 122.895 -3.905 RESID 18 (E): HA 5.079 5.079 4.866 0.213 RESID 18 (E): C 176.160 176.160 175.564 0.596 RESID 18 (E): CA 52.720 52.720 52.332 0.388 RESID 18 (E): CB 30.310 30.310 30.603 -0.293 RESID 18 (E): H 8.640 8.640 8.676 -0.036 RESID 19 (P): HA 4.141 4.141 4.336 -0.195 RESID 19 (P): C 175.310 175.310 177.595 -2.285 RESID 19 (P): CA 65.470 65.470 65.077 0.393 RESID 19 (P): CB 31.950 31.950 31.728 0.222 RESID 20 (S): N 103.400 103.400 110.279 -6.879 RESID 20 (S): HA 4.370 4.370 4.246 0.124 RESID 20 (S): C 174.660 174.660 174.505 0.155 RESID 20 (S): CA 57.400 57.400 59.129 -1.729 RESID 20 (S): CB 63.370 63.370 62.173 1.197 RESID 20 (S): H 7.040 7.040 8.070 -1.030 RESID 21 (D): N 123.480 123.480 124.135 -0.655 RESID 21 (D): HA 4.695 4.695 4.687 0.008 RESID 21 (D): C 176.360 176.360 175.903 0.457 RESID 21 (D): CA 55.700 55.700 54.979 0.721 RESID 21 (D): CB 40.800 40.800 41.553 -0.753 RESID 21 (D): H 8.030 8.030 7.822 0.208 RESID 22 (T): N 108.800 108.800 112.699 -3.899 RESID 22 (T): HA 4.920 4.920 4.965 -0.045 RESID 22 (T): C 176.750 176.750 176.069 0.681 RESID 22 (T): CA 59.690 59.690 60.615 -0.925 RESID 22 (T): CB 71.200 71.200 71.146 0.054 RESID 22 (T): H 7.900 7.900 8.321 -0.421 RESID 23 (I): N 121.190 121.190 122.240 -1.050 RESID 23 (I): HA 3.657 3.657 3.791 -0.134 RESID 23 (I): C 179.040 179.040 177.865 1.175 RESID 23 (I): CA 62.260 62.260 62.717 -0.457 RESID 23 (I): CB 34.350 34.350 36.223 -1.873 RESID 23 (I): H 8.560 8.560 8.544 0.016 RESID 24 (E): N 120.830 120.830 121.245 -0.415 RESID 24 (E): HA 3.917 3.917 3.803 0.114 RESID 24 (E): C 178.640 178.640 178.610 0.030 RESID 24 (E): CA 60.220 60.220 60.223 -0.003 RESID 24 (E): CB 28.280 28.280 29.410 -1.130 RESID 24 (E): H 9.760 9.760 8.302 1.458 RESID 25 (N): N 120.570 120.570 117.613 2.957 RESID 25 (N): HA 4.525 4.525 4.522 0.003 RESID 25 (N): C 178.380 178.380 177.969 0.411 RESID 25 (N): CA 56.060 56.060 55.919 0.141 RESID 25 (N): CB 38.450 38.450 38.647 -0.196 RESID 25 (N): H 7.920 7.920 7.586 0.334 RESID 26 (V): N 121.710 121.710 121.001 0.709 RESID 26 (V): HA 3.397 3.397 3.550 -0.153 RESID 26 (V): C 177.950 177.950 177.777 0.173 RESID 26 (V): CA 67.660 67.660 67.022 0.638 RESID 26 (V): CB 30.840 30.840 31.669 -0.829 RESID 26 (V): H 8.070 8.070 7.948 0.122 RESID 27 (K): N 118.860 118.860 119.833 -0.973 RESID 27 (K): HA 4.580 4.580 3.987 0.593 RESID 27 (K): C 180.550 180.550 179.070 1.480 RESID 27 (K): CA 59.250 59.250 59.695 -0.445 RESID 27 (K): CB 33.730 33.730 32.217 1.513 RESID 27 (K): H 8.560 8.560 8.236 0.324 RESID 28 (A): N 123.440 123.440 121.542 1.898 RESID 28 (A): HA 4.160 4.160 4.016 0.144 RESID 28 (A): C 180.300 180.300 179.083 1.217 RESID 28 (A): CA 55.370 55.370 55.122 0.248 RESID 28 (A): CB 17.710 17.710 18.307 -0.597 RESID 28 (A): H 8.060 8.060 8.275 -0.215 RESID 29 (K): N 119.940 119.940 119.277 0.663 RESID 29 (K): HA 4.207 4.207 4.082 0.125 RESID 29 (K): C 180.320 180.320 179.259 1.061 RESID 29 (K): CA 59.650 59.650 59.449 0.201 RESID 29 (K): CB 33.290 33.290 32.404 0.886 RESID 29 (K): H 7.850 7.850 7.984 -0.134 RESID 30 (I): N 121.080 121.080 120.505 0.575 RESID 30 (I): HA 3.507 3.507 3.601 -0.094 RESID 30 (I): C 178.310 178.310 177.644 0.666 RESID 30 (I): CA 66.150 66.150 65.067 1.083 RESID 30 (I): CB 36.800 36.800 37.660 -0.861 RESID 30 (I): H 8.280 8.280 8.256 0.024 RESID 31 (Q): N 123.490 123.490 120.295 3.195 RESID 31 (Q): HA 3.829 3.829 3.943 -0.114 RESID 31 (Q): C 178.890 178.890 178.243 0.647 RESID 31 (Q): CA 60.000 60.000 58.797 1.203 RESID 31 (Q): CB 27.720 27.720 27.946 -0.226 RESID 31 (Q): H 8.580 8.580 7.948 0.632 RESID 32 (D): N 119.360 119.360 118.703 0.657 RESID 32 (D): HA 4.354 4.354 4.464 -0.110 RESID 32 (D): C 177.250 177.250 178.082 -0.832 RESID 32 (D): CA 57.190 57.190 56.253 0.937 RESID 32 (D): CB 40.580 40.580 40.617 -0.037 RESID 32 (D): H 8.010 8.010 8.010 0.000 RESID 33 (K): N 115.130 115.130 119.717 -4.587 RESID 33 (K): HA 4.337 4.337 4.203 0.134 RESID 33 (K): C 177.870 177.870 178.094 -0.224 RESID 33 (K): CA 58.050 58.050 58.264 -0.214 RESID 33 (K): CB 34.170 34.170 33.143 1.027 RESID 33 (K): H 7.430 7.430 7.652 -0.223 RESID 34 (E): N 113.870 113.870 114.390 -0.520 RESID 34 (E): HA 4.625 4.625 4.538 0.087 RESID 34 (E): C 177.840 177.840 176.477 1.363 RESID 34 (E): CA 55.170 55.170 55.414 -0.244 RESID 34 (E): CB 32.660 32.660 31.622 1.038 RESID 34 (E): H 8.740 8.740 8.223 0.517 RESID 35 (G): N 108.650 108.650 108.113 0.537 RESID 35 (G): C 173.960 173.960 174.620 -0.660 RESID 35 (G): CA 46.080 46.080 45.855 0.225 RESID 35 (G): H 8.530 8.530 7.649 0.881 RESID 36 (I): N 119.880 119.880 121.873 -1.993 RESID 36 (I): HA 4.445 4.445 4.223 0.222 RESID 36 (I): C 173.590 173.590 173.741 -0.151 RESID 36 (I): CA 57.750 57.750 58.696 -0.946 RESID 36 (I): CB 40.580 40.580 38.531 2.049 RESID 36 (I): H 6.150 6.150 7.554 -1.404 RESID 37 (P): HA 4.634 4.634 4.783 -0.149 RESID 37 (P): C 176.940 176.940 175.864 1.076 RESID 37 (P): CA 61.660 61.660 61.830 -0.170 RESID 37 (P): CB 31.850 31.850 31.764 0.086 RESID 38 (P): HA 4.117 4.117 4.304 -0.187 RESID 38 (P): C 178.320 178.320 177.888 0.432 RESID 38 (P): CA 66.260 66.260 65.151 1.109 RESID 38 (P): CB 32.890 32.890 32.096 0.794 RESID 39 (D): N 113.380 113.380 115.192 -1.812 RESID 39 (D): HA 4.430 4.430 4.423 0.007 RESID 39 (D): C 177.090 177.090 177.209 -0.119 RESID 39 (D): CA 55.640 55.640 56.520 -0.880 RESID 39 (D): CB 39.540 39.540 40.465 -0.924 RESID 39 (D): H 8.550 8.550 8.726 -0.176 RESID 40 (Q): N 116.780 116.780 116.340 0.440 RESID 40 (Q): HA 4.464 4.464 4.494 -0.030 RESID 40 (Q): C 175.380 175.380 176.358 -0.978 RESID 40 (Q): CA 55.640 55.640 55.657 -0.017 RESID 40 (Q): CB 30.140 30.140 31.076 -0.936 RESID 40 (Q): H 7.820 7.820 7.669 0.151 RESID 41 (Q): N 117.720 117.720 120.482 -2.762 RESID 41 (Q): HA 4.244 4.244 4.195 0.049 RESID 41 (Q): C 176.300 176.300 174.968 1.332 RESID 41 (Q): CA 56.470 56.470 57.419 -0.948 RESID 41 (Q): CB 31.650 31.650 29.357 2.293 RESID 41 (Q): H 7.480 7.480 7.818 -0.338 RESID 42 (R): N 122.680 122.680 122.416 0.264 RESID 42 (R): HA 4.500 4.500 4.731 -0.231 RESID 42 (R): C 174.050 174.050 174.262 -0.212 RESID 42 (R): CA 55.050 55.050 54.390 0.660 RESID 42 (R): CB 31.750 31.750 33.442 -1.692 RESID 42 (R): H 8.530 8.530 8.432 0.098 RESID 43 (L): N 124.040 124.040 122.526 1.514 RESID 43 (L): C 175.290 175.290 175.376 -0.086 RESID 43 (L): CA 52.980 52.980 53.644 -0.664 RESID 43 (L): CB 45.790 45.790 45.027 0.763 RESID 43 (L): H 8.820 8.820 8.797 0.023 RESID 44 (I): N 121.920 121.920 120.293 1.627 RESID 44 (I): HA 4.992 4.992 5.215 -0.223 RESID 44 (I): C 176.060 176.060 173.564 2.496 RESID 44 (I): CA 58.980 58.980 59.610 -0.630 RESID 44 (I): CB 41.420 41.420 40.778 0.642 RESID 44 (I): H 9.030 9.030 8.816 0.214 RESID 45 (F): N 125.390 125.390 129.399 -4.009 RESID 45 (F): HA 5.045 5.045 5.022 0.023 RESID 45 (F): C 174.470 174.470 174.896 -0.426 RESID 45 (F): CA 57.020 57.020 56.354 0.666 RESID 45 (F): CB 43.760 43.760 43.419 0.341 RESID 45 (F): H 8.830 8.830 8.500 0.330 RESID 46 (A): N 132.200 132.200 128.352 3.848 RESID 46 (A): HA 3.690 3.690 3.532 0.158 RESID 46 (A): C 177.290 177.290 177.820 -0.530 RESID 46 (A): CA 52.540 52.540 52.173 0.367 RESID 46 (A): CB 16.570 16.570 16.508 0.062 RESID 46 (A): H 8.810 8.810 8.446 0.364 RESID 47 (G): N 102.340 102.340 104.670 -2.330 RESID 47 (G): C 173.810 173.810 174.432 -0.622 RESID 47 (G): CA 45.350 45.350 44.954 0.396 RESID 47 (G): H 8.130 8.130 8.420 -0.290 RESID 48 (K): N 121.570 121.570 121.572 -0.002 RESID 48 (K): HA 4.622 4.622 4.564 0.058 RESID 48 (K): C 174.700 174.700 175.041 -0.341 RESID 48 (K): CA 54.550 54.550 55.068 -0.518 RESID 48 (K): CB 34.530 34.530 34.312 0.218 RESID 48 (K): H 7.980 7.980 7.862 0.118 RESID 49 (Q): N 122.410 122.410 123.377 -0.967 RESID 49 (Q): HA 4.560 4.560 4.406 0.154 RESID 49 (Q): C 175.670 175.670 175.537 0.133 RESID 49 (Q): CA 55.740 55.740 55.951 -0.211 RESID 49 (Q): CB 29.000 29.000 29.368 -0.368 RESID 49 (Q): H 8.600 8.600 8.484 0.116 RESID 50 (L): N 125.520 125.520 128.518 -2.998 RESID 50 (L): HA 4.090 4.090 4.334 -0.244 RESID 50 (L): C 176.660 176.660 176.309 0.351 RESID 50 (L): CA 54.240 54.240 54.087 0.153 RESID 50 (L): CB 41.570 41.570 42.091 -0.521 RESID 50 (L): H 8.530 8.530 8.867 -0.337 RESID 51 (E): N 122.940 122.940 124.177 -1.237 RESID 51 (E): HA 4.488 4.488 4.397 0.091 RESID 51 (E): C 175.870 175.870 177.232 -1.362 RESID 51 (E): CA 55.960 55.960 55.185 0.774 RESID 51 (E): CB 31.570 31.570 31.777 -0.207 RESID 51 (E): H 8.400 8.400 8.345 0.055 RESID 52 (D): N 120.030 120.030 126.324 -6.294 RESID 52 (D): HA 4.359 4.359 4.431 -0.072 RESID 52 (D): C 177.330 177.330 177.319 0.011 RESID 52 (D): CA 56.960 56.960 57.739 -0.778 RESID 52 (D): CB 40.850 40.850 40.918 -0.068 RESID 52 (D): H 8.160 8.160 8.855 -0.695 RESID 53 (G): N 106.660 106.660 103.821 2.839 RESID 53 (G): C 174.870 174.870 174.452 0.418 RESID 53 (G): CA 45.170 45.170 44.444 0.726 RESID 53 (G): H 9.390 9.390 8.200 1.190 RESID 54 (R): N 119.050 119.050 120.206 -1.156 RESID 54 (R): HA 4.695 4.695 4.580 0.115 RESID 54 (R): C 175.350 175.350 175.755 -0.405 RESID 54 (R): CA 54.390 54.390 53.732 0.658 RESID 54 (R): CB 32.650 32.650 32.105 0.546 RESID 54 (R): H 7.460 7.460 7.355 0.105 RESID 55 (T): N 108.400 108.400 111.388 -2.988 RESID 55 (T): HA 5.240 5.240 5.230 0.010 RESID 55 (T): C 176.560 176.560 176.379 0.181 RESID 55 (T): CA 59.690 59.690 59.975 -0.285 RESID 55 (T): CB 72.260 72.260 71.373 0.887 RESID 55 (T): H 8.730 8.730 8.620 0.110 RESID 56 (L): N 117.920 117.920 122.780 -4.860 RESID 56 (L): HA 4.060 4.060 3.967 0.093 RESID 56 (L): C 180.810 180.810 179.085 1.725 RESID 56 (L): CA 58.710 58.710 58.275 0.435 RESID 56 (L): CB 40.370 40.370 41.570 -1.200 RESID 56 (L): H 8.140 8.140 8.604 -0.464 RESID 57 (S): N 113.330 113.330 114.896 -1.566 RESID 57 (S): HA 4.370 4.370 4.130 0.240 RESID 57 (S): C 178.310 178.310 176.711 1.599 RESID 57 (S): CA 61.080 61.080 62.164 -1.084 RESID 57 (S): CB 62.530 62.530 62.697 -0.167 RESID 57 (S): H 8.470 8.470 8.068 0.402 RESID 58 (D): N 124.190 124.190 121.475 2.715 RESID 58 (D): HA 4.296 4.296 4.297 -0.001 RESID 58 (D): C 177.400 177.400 177.063 0.337 RESID 58 (D): CA 57.180 57.180 56.752 0.428 RESID 58 (D): CB 40.100 40.100 40.558 -0.458 RESID 58 (D): H 7.930 7.930 7.707 0.223 RESID 59 (Y): N 115.510 115.510 115.505 0.005 RESID 59 (Y): HA 4.670 4.670 4.569 0.101 RESID 59 (Y): C 174.700 174.700 174.969 -0.269 RESID 59 (Y): CA 58.250 58.250 56.835 1.415 RESID 59 (Y): CB 40.070 40.070 38.023 2.046 RESID 59 (Y): H 7.250 7.250 7.334 -0.084 RESID 60 (N): N 115.900 115.900 116.851 -0.951 RESID 60 (N): HA 4.355 4.355 4.388 -0.033 RESID 60 (N): C 174.340 174.340 174.802 -0.462 RESID 60 (N): CA 54.120 54.120 54.258 -0.138 RESID 60 (N): CB 37.410 37.410 37.353 0.057 RESID 60 (N): H 8.150 8.150 8.029 0.121 RESID 61 (I): N 118.600 118.600 119.161 -0.561 RESID 61 (I): HA 3.393 3.393 3.883 -0.490 RESID 61 (I): C 174.610 174.610 175.450 -0.840 RESID 61 (I): CA 62.420 62.420 61.605 0.815 RESID 61 (I): CB 36.740 36.740 38.111 -1.371 RESID 61 (I): H 7.250 7.250 7.477 -0.227 RESID 62 (Q): N 124.740 124.740 125.770 -1.030 RESID 62 (Q): HA 4.506 4.506 4.737 -0.231 RESID 62 (Q): C 175.970 175.970 175.031 0.939 RESID 62 (Q): CA 53.660 53.660 53.670 -0.010 RESID 62 (Q): CB 31.650 31.650 31.694 -0.044 RESID 62 (Q): H 7.610 7.610 8.089 -0.479 RESID 63 (K): N 120.300 120.300 120.874 -0.574 RESID 63 (K): HA 4.001 4.001 4.153 -0.152 RESID 63 (K): C 175.810 175.810 177.178 -1.368 RESID 63 (K): CA 57.790 57.790 57.469 0.321 RESID 63 (K): CB 32.650 32.650 32.296 0.354 RESID 63 (K): H 8.490 8.490 8.644 -0.154 RESID 64 (E): N 113.950 113.950 116.182 -2.232 RESID 64 (E): HA 3.465 3.465 3.829 -0.364 RESID 64 (E): C 175.250 175.250 175.939 -0.689 RESID 64 (E): CA 57.890 57.890 57.727 0.163 RESID 64 (E): CB 25.900 25.900 29.089 -3.189 RESID 64 (E): H 9.280 9.280 8.688 0.592 RESID 65 (S): N 114.730 114.730 115.165 -0.435 RESID 65 (S): HA 4.640 4.640 4.508 0.132 RESID 65 (S): C 172.160 172.160 173.971 -1.811 RESID 65 (S): CA 60.890 60.890 60.514 0.376 RESID 65 (S): CB 64.910 64.910 64.302 0.608 RESID 65 (S): H 7.670 7.670 7.333 0.337 RESID 66 (T): N 117.110 117.110 119.744 -2.634 RESID 66 (T): HA 5.270 5.270 5.303 -0.033 RESID 66 (T): C 173.950 173.950 173.975 -0.025 RESID 66 (T): CA 62.340 62.340 61.446 0.894 RESID 66 (T): CB 70.080 70.080 71.164 -1.084 RESID 66 (T): H 8.730 8.730 8.564 0.166 RESID 67 (L): N 127.110 127.110 127.033 0.077 RESID 67 (L): HA 5.060 5.060 4.880 0.180 RESID 67 (L): C 175.770 175.770 175.442 0.328 RESID 67 (L): CA 53.900 53.900 53.931 -0.031 RESID 67 (L): CB 44.260 44.260 44.422 -0.162 RESID 67 (L): H 9.410 9.410 8.713 0.697 RESID 68 (H): N 118.380 118.380 119.422 -1.042 RESID 68 (H): HA 5.240 5.240 5.266 -0.026 RESID 68 (H): C 173.150 173.150 174.211 -1.061 RESID 68 (H): CA 55.000 55.000 54.487 0.513 RESID 68 (H): CB 30.530 30.530 32.818 -2.288 RESID 68 (H): H 9.230 9.230 8.850 0.380 RESID 69 (L): N 124.460 124.460 127.583 -3.123 RESID 69 (L): HA 5.190 5.190 4.861 0.329 RESID 69 (L): C 175.270 175.270 174.577 0.693 RESID 69 (L): CA 53.890 53.890 54.412 -0.522 RESID 69 (L): CB 44.380 44.380 43.413 0.967 RESID 69 (L): H 8.340 8.340 8.540 -0.200 RESID 70 (V): N 126.940 126.940 124.517 2.423 RESID 70 (V): HA 4.350 4.350 4.401 -0.051 RESID 70 (V): C 174.000 174.000 174.458 -0.458 RESID 70 (V): CA 60.800 60.800 60.674 0.126 RESID 70 (V): CB 34.910 34.910 35.747 -0.837 RESID 70 (V): H 9.200 9.200 8.253 0.947 RESID 71 (L): N 123.130 123.130 124.744 -1.614 RESID 71 (L): HA 5.060 5.060 5.374 -0.314 RESID 71 (L): C 177.830 177.830 176.830 1.000 RESID 71 (L): CA 53.940 53.940 53.235 0.705 RESID 71 (L): CB 42.850 42.850 43.879 -1.029 RESID 71 (L): H 8.120 8.120 8.376 -0.256 RESID 72 (R): N 123.490 123.490 121.695 1.795 RESID 72 (R): HA 4.301 4.301 4.630 -0.329 RESID 72 (R): C 175.350 175.350 177.010 -1.660 RESID 72 (R): CA 55.610 55.610 53.737 1.873 RESID 72 (R): CB 31.350 31.350 32.378 -1.028 RESID 72 (R): H 8.580 8.580 8.318 0.262 N HA C CA CB H RESID 3 (I): -3.198 -0.286 -0.512 0.060 0.286 -0.021 RESID 4 (F): -1.880 -0.009 0.164 -0.246 -0.674 0.305 RESID 5 (V): -0.229 -0.095 -0.079 -0.586 -0.626 0.116 RESID 6 (K): -0.477 0.063 0.531 -0.106 0.384 0.011 RESID 7 (T): -1.785 0.468 0.674 -0.131 1.040 0.384 RESID 8 (L): 0.553 -0.082 0.572 0.444 0.716 0.526 RESID 9 (T): -4.392 0.172 -0.222 -0.883 0.352 -0.213 RESID 10 (G): -2.703 ----- 0.731 0.402 ----- -0.062 RESID 11 (K): 0.433 0.061 0.125 0.064 -0.149 -0.536 RESID 12 (T): -1.226 0.136 -0.449 0.122 0.410 0.481 RESID 13 (I): 5.098 -0.160 0.413 0.775 -0.163 0.371 RESID 14 (T): 0.778 0.225 0.216 -0.670 -0.092 0.178 RESID 15 (L): -0.750 0.000 -0.745 -0.654 3.106 0.187 RESID 16 (E): -0.815 -0.281 -0.277 -0.574 -1.953 -0.503 RESID 17 (V): -2.512 -0.100 -0.346 -1.000 0.705 0.191 RESID 18 (E): -3.905 0.213 0.596 0.388 -0.293 -0.036 RESID 19 (P): ----- -0.195 -2.285 0.393 0.222 ----- RESID 20 (S): -6.879 0.124 0.155 -1.729 1.197 -1.030 RESID 21 (D): -0.655 0.008 0.457 0.721 -0.753 0.208 RESID 22 (T): -3.899 -0.045 0.681 -0.925 0.054 -0.421 RESID 23 (I): -1.050 -0.134 1.175 -0.457 -1.873 0.016 RESID 24 (E): -0.415 0.114 0.030 -0.003 -1.130 1.458 RESID 25 (N): 2.957 0.003 0.411 0.141 -0.196 0.334 RESID 26 (V): 0.709 -0.153 0.173 0.638 -0.829 0.122 RESID 27 (K): -0.973 0.593 1.480 -0.445 1.513 0.324 RESID 28 (A): 1.898 0.144 1.217 0.248 -0.597 -0.215 RESID 29 (K): 0.663 0.125 1.061 0.201 0.886 -0.134 RESID 30 (I): 0.575 -0.094 0.666 1.083 -0.861 0.024 RESID 31 (Q): 3.195 -0.114 0.647 1.203 -0.226 0.632 RESID 32 (D): 0.657 -0.110 -0.832 0.937 -0.037 0.000 RESID 33 (K): -4.587 0.134 -0.224 -0.214 1.027 -0.223 RESID 34 (E): -0.520 0.087 1.363 -0.244 1.038 0.517 RESID 35 (G): 0.537 ----- -0.660 0.225 ----- 0.881 RESID 36 (I): -1.993 0.222 -0.151 -0.946 2.049 -1.404 RESID 37 (P): ----- -0.149 1.076 -0.170 0.086 ----- RESID 38 (P): ----- -0.187 0.432 1.109 0.794 ----- RESID 39 (D): -1.812 0.007 -0.119 -0.880 -0.924 -0.176 RESID 40 (Q): 0.440 -0.030 -0.978 -0.017 -0.936 0.151 RESID 41 (Q): -2.762 0.049 1.332 -0.948 2.293 -0.338 RESID 42 (R): 0.264 -0.231 -0.212 0.660 -1.692 0.098 RESID 43 (L): 1.514 ----- -0.086 -0.664 0.763 0.023 RESID 44 (I): 1.627 -0.223 2.496 -0.630 0.642 0.214 RESID 45 (F): -4.009 0.023 -0.426 0.666 0.341 0.330 RESID 46 (A): 3.848 0.158 -0.530 0.367 0.062 0.364 RESID 47 (G): -2.330 ----- -0.622 0.396 ----- -0.290 RESID 48 (K): -0.002 0.058 -0.341 -0.518 0.218 0.118 RESID 49 (Q): -0.967 0.154 0.133 -0.211 -0.368 0.116 RESID 50 (L): -2.998 -0.244 0.351 0.153 -0.521 -0.337 RESID 51 (E): -1.237 0.091 -1.362 0.774 -0.207 0.055 RESID 52 (D): -6.294 -0.072 0.011 -0.778 -0.068 -0.695 RESID 53 (G): 2.839 ----- 0.418 0.726 ----- 1.190 RESID 54 (R): -1.156 0.115 -0.405 0.658 0.546 0.105 RESID 55 (T): -2.988 0.010 0.181 -0.285 0.887 0.110 RESID 56 (L): -4.860 0.093 1.725 0.435 -1.200 -0.464 RESID 57 (S): -1.566 0.240 1.599 -1.084 -0.167 0.402 RESID 58 (D): 2.715 -0.001 0.337 0.428 -0.458 0.223 RESID 59 (Y): 0.005 0.101 -0.269 1.415 2.046 -0.084 RESID 60 (N): -0.951 -0.033 -0.462 -0.138 0.057 0.121 RESID 61 (I): -0.561 -0.490 -0.840 0.815 -1.371 -0.227 RESID 62 (Q): -1.030 -0.231 0.939 -0.010 -0.044 -0.479 RESID 63 (K): -0.574 -0.152 -1.368 0.321 0.354 -0.154 RESID 64 (E): -2.232 -0.364 -0.689 0.163 -3.189 0.592 RESID 65 (S): -0.435 0.132 -1.811 0.376 0.608 0.337 RESID 66 (T): -2.634 -0.033 -0.025 0.894 -1.084 0.166 RESID 67 (L): 0.077 0.180 0.328 -0.031 -0.162 0.697 RESID 68 (H): -1.042 -0.026 -1.061 0.513 -2.288 0.380 RESID 69 (L): -3.123 0.329 0.693 -0.522 0.967 -0.200 RESID 70 (V): 2.423 -0.051 -0.458 0.126 -0.837 0.947 RESID 71 (L): -1.614 -0.314 1.000 0.705 -1.029 -0.256 RESID 72 (R): 1.795 -0.329 -1.660 1.873 -1.028 0.262 DATA CS_STAT_INFO N RMS: 2.441 ppm Count: 68 Average Difference: 0.807 +/- 2.320 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 74 Average Difference: -0.024 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 71 Average Difference: -0.100 +/- 0.866 ppm DATA CS_STAT_INFO CA RMS: 0.675 ppm Count: 71 Average Difference: -0.079 +/- 0.675 ppm DATA CS_STAT_INFO CB RMS: 1.072 ppm Count: 67 Average Difference: 0.038 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 68 Average Difference: -0.092 +/- 0.457 ppm ############################################################################ For conformer 206: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.446 3.774 RESID 2 (Q): HA 5.249 5.249 5.359 -0.110 RESID 2 (Q): C 175.920 175.920 175.949 -0.029 RESID 2 (Q): CA 55.080 55.080 55.203 -0.123 RESID 2 (Q): CB 30.760 30.760 29.854 0.906 RESID 2 (Q): H 8.900 8.900 8.322 0.578 RESID 3 (I): N 115.340 115.340 116.001 -0.661 RESID 3 (I): HA 4.213 4.213 4.783 -0.570 RESID 3 (I): C 172.450 172.450 173.694 -1.244 RESID 3 (I): CA 59.570 59.570 58.898 0.672 RESID 3 (I): CB 42.210 42.210 42.066 0.144 RESID 3 (I): H 8.320 8.320 8.239 0.081 RESID 4 (F): N 118.110 118.110 119.810 -1.700 RESID 4 (F): HA 5.630 5.630 5.417 0.213 RESID 4 (F): C 175.320 175.320 175.165 0.155 RESID 4 (F): CA 55.210 55.210 55.201 0.009 RESID 4 (F): CB 41.480 41.480 41.513 -0.033 RESID 4 (F): H 8.610 8.610 8.496 0.114 RESID 5 (V): N 121.000 121.000 122.271 -1.271 RESID 5 (V): HA 4.725 4.725 4.733 -0.008 RESID 5 (V): C 174.870 174.870 175.163 -0.293 RESID 5 (V): CA 60.620 60.620 61.047 -0.427 RESID 5 (V): CB 34.230 34.230 33.763 0.467 RESID 5 (V): H 9.300 9.300 9.287 0.013 RESID 6 (K): N 127.520 127.520 128.944 -1.424 RESID 6 (K): HA 5.367 5.367 5.209 0.158 RESID 6 (K): C 177.140 177.140 176.403 0.737 RESID 6 (K): CA 54.520 54.520 55.500 -0.980 RESID 6 (K): CB 35.050 35.050 34.240 0.810 RESID 6 (K): H 8.820 8.820 8.995 -0.175 RESID 7 (T): N 115.400 115.400 116.660 -1.260 RESID 7 (T): HA 4.970 4.970 4.633 0.337 RESID 7 (T): C 176.910 176.910 175.407 1.503 RESID 7 (T): CA 60.470 60.470 59.530 0.940 RESID 7 (T): CB 70.630 70.630 71.099 -0.469 RESID 7 (T): H 8.730 8.730 8.616 0.114 RESID 8 (L): N 121.330 121.330 121.570 -0.240 RESID 8 (L): HA 4.310 4.310 4.295 0.015 RESID 8 (L): C 178.800 178.800 178.045 0.755 RESID 8 (L): CA 57.580 57.580 57.355 0.225 RESID 8 (L): CB 41.970 41.970 42.177 -0.207 RESID 8 (L): H 9.100 9.100 8.766 0.334 RESID 9 (T): N 105.590 105.590 107.987 -2.397 RESID 9 (T): HA 4.428 4.428 4.145 0.283 RESID 9 (T): C 175.520 175.520 175.772 -0.252 RESID 9 (T): CA 61.400 61.400 62.896 -1.496 RESID 9 (T): CB 69.140 69.140 68.443 0.697 RESID 9 (T): H 7.630 7.630 7.770 -0.140 RESID 10 (G): N 108.890 108.890 108.903 -0.013 RESID 10 (G): C 174.070 174.070 174.086 -0.016 RESID 10 (G): CA 45.460 45.460 44.906 0.554 RESID 10 (G): H 7.810 7.810 7.909 -0.099 RESID 11 (K): N 121.600 121.600 121.406 0.194 RESID 11 (K): HA 4.361 4.361 4.424 -0.063 RESID 11 (K): C 175.940 175.940 175.297 0.643 RESID 11 (K): CA 56.280 56.280 56.037 0.243 RESID 11 (K): CB 33.200 33.200 33.358 -0.158 RESID 11 (K): H 7.280 7.280 7.641 -0.361 RESID 12 (T): N 120.440 120.440 113.561 6.879 RESID 12 (T): HA 5.046 5.046 5.390 -0.344 RESID 12 (T): C 174.320 174.320 174.446 -0.126 RESID 12 (T): CA 62.390 62.390 60.652 1.738 RESID 12 (T): CB 69.910 69.910 70.049 -0.139 RESID 12 (T): H 8.650 8.650 8.179 0.471 RESID 13 (I): N 127.110 127.110 120.460 6.650 RESID 13 (I): HA 4.544 4.544 4.690 -0.146 RESID 13 (I): C 175.220 175.220 174.873 0.347 RESID 13 (I): CA 59.980 59.980 59.602 0.378 RESID 13 (I): CB 40.950 40.950 41.516 -0.566 RESID 13 (I): H 9.450 9.450 9.025 0.425 RESID 14 (T): N 121.520 121.520 123.026 -1.506 RESID 14 (T): HA 4.964 4.964 5.026 -0.062 RESID 14 (T): C 173.790 173.790 173.625 0.165 RESID 14 (T): CA 61.940 61.940 62.749 -0.809 RESID 14 (T): CB 69.650 69.650 69.605 0.045 RESID 14 (T): H 8.710 8.710 8.590 0.120 RESID 15 (L): N 124.800 124.800 125.007 -0.207 RESID 15 (L): HA 4.780 4.780 4.727 0.053 RESID 15 (L): C 174.670 174.670 174.697 -0.027 RESID 15 (L): CA 52.830 52.830 53.646 -0.816 RESID 15 (L): CB 47.070 47.070 45.378 1.692 RESID 15 (L): H 8.710 8.710 8.529 0.181 RESID 16 (E): N 122.160 122.160 123.946 -1.786 RESID 16 (E): HA 4.917 4.917 4.994 -0.077 RESID 16 (E): C 175.860 175.860 175.673 0.187 RESID 16 (E): CA 54.820 54.820 55.357 -0.537 RESID 16 (E): CB 29.450 29.450 30.539 -1.089 RESID 16 (E): H 8.140 8.140 8.496 -0.356 RESID 17 (V): N 117.210 117.210 119.197 -1.987 RESID 17 (V): HA 4.714 4.714 4.798 -0.084 RESID 17 (V): C 174.160 174.160 174.727 -0.567 RESID 17 (V): CA 58.430 58.430 59.654 -1.224 RESID 17 (V): CB 36.400 36.400 35.197 1.203 RESID 17 (V): H 8.900 8.900 8.607 0.293 RESID 18 (E): N 118.990 118.990 121.798 -2.808 RESID 18 (E): HA 5.079 5.079 4.896 0.183 RESID 18 (E): C 176.160 176.160 175.644 0.516 RESID 18 (E): CA 52.720 52.720 52.986 -0.266 RESID 18 (E): CB 30.310 30.310 31.519 -1.209 RESID 18 (E): H 8.640 8.640 9.411 -0.771 RESID 19 (P): HA 4.141 4.141 4.217 -0.076 RESID 19 (P): C 175.310 175.310 178.126 -2.816 RESID 19 (P): CA 65.470 65.470 65.675 -0.205 RESID 19 (P): CB 31.950 31.950 31.743 0.207 RESID 20 (S): N 103.400 103.400 109.998 -6.598 RESID 20 (S): HA 4.370 4.370 4.151 0.219 RESID 20 (S): C 174.660 174.660 174.702 -0.042 RESID 20 (S): CA 57.400 57.400 59.724 -2.325 RESID 20 (S): CB 63.370 63.370 62.536 0.834 RESID 20 (S): H 7.040 7.040 8.152 -1.112 RESID 21 (D): N 123.480 123.480 123.354 0.126 RESID 21 (D): HA 4.695 4.695 4.677 0.018 RESID 21 (D): C 176.360 176.360 176.467 -0.107 RESID 21 (D): CA 55.700 55.700 54.743 0.957 RESID 21 (D): CB 40.800 40.800 41.803 -1.003 RESID 21 (D): H 8.030 8.030 8.088 -0.058 RESID 22 (T): N 108.800 108.800 110.993 -2.193 RESID 22 (T): HA 4.920 4.920 4.857 0.063 RESID 22 (T): C 176.750 176.750 175.776 0.974 RESID 22 (T): CA 59.690 59.690 61.082 -1.392 RESID 22 (T): CB 71.200 71.200 71.159 0.041 RESID 22 (T): H 7.900 7.900 8.263 -0.363 RESID 23 (I): N 121.190 121.190 121.824 -0.634 RESID 23 (I): HA 3.657 3.657 3.999 -0.342 RESID 23 (I): C 179.040 179.040 177.868 1.172 RESID 23 (I): CA 62.260 62.260 61.907 0.353 RESID 23 (I): CB 34.350 34.350 36.586 -2.236 RESID 23 (I): H 8.560 8.560 8.687 -0.127 RESID 24 (E): N 120.830 120.830 121.260 -0.430 RESID 24 (E): HA 3.917 3.917 3.839 0.078 RESID 24 (E): C 178.640 178.640 178.307 0.333 RESID 24 (E): CA 60.220 60.220 60.212 0.008 RESID 24 (E): CB 28.280 28.280 29.438 -1.157 RESID 24 (E): H 9.760 9.760 8.194 1.566 RESID 25 (N): N 120.570 120.570 117.980 2.590 RESID 25 (N): HA 4.525 4.525 4.469 0.056 RESID 25 (N): C 178.380 178.380 178.019 0.361 RESID 25 (N): CA 56.060 56.060 56.113 -0.053 RESID 25 (N): CB 38.450 38.450 38.757 -0.307 RESID 25 (N): H 7.920 7.920 7.556 0.364 RESID 26 (V): N 121.710 121.710 119.981 1.729 RESID 26 (V): HA 3.397 3.397 3.595 -0.198 RESID 26 (V): C 177.950 177.950 177.800 0.150 RESID 26 (V): CA 67.660 67.660 66.321 1.339 RESID 26 (V): CB 30.840 30.840 31.521 -0.681 RESID 26 (V): H 8.070 8.070 8.287 -0.217 RESID 27 (K): N 118.860 118.860 120.083 -1.223 RESID 27 (K): HA 4.580 4.580 4.206 0.374 RESID 27 (K): C 180.550 180.550 178.697 1.853 RESID 27 (K): CA 59.250 59.250 59.705 -0.455 RESID 27 (K): CB 33.730 33.730 32.326 1.404 RESID 27 (K): H 8.560 8.560 8.231 0.329 RESID 28 (A): N 123.440 123.440 121.059 2.381 RESID 28 (A): HA 4.160 4.160 4.259 -0.099 RESID 28 (A): C 180.300 180.300 179.227 1.073 RESID 28 (A): CA 55.370 55.370 54.609 0.761 RESID 28 (A): CB 17.710 17.710 18.431 -0.721 RESID 28 (A): H 8.060 8.060 7.741 0.319 RESID 29 (K): N 119.940 119.940 118.599 1.341 RESID 29 (K): HA 4.207 4.207 4.222 -0.015 RESID 29 (K): C 180.320 180.320 178.726 1.594 RESID 29 (K): CA 59.650 59.650 57.714 1.936 RESID 29 (K): CB 33.290 33.290 31.864 1.426 RESID 29 (K): H 7.850 7.850 7.679 0.171 RESID 30 (I): N 121.080 121.080 121.248 -0.168 RESID 30 (I): HA 3.507 3.507 3.752 -0.245 RESID 30 (I): C 178.310 178.310 177.456 0.854 RESID 30 (I): CA 66.150 66.150 63.468 2.683 RESID 30 (I): CB 36.800 36.800 36.481 0.319 RESID 30 (I): H 8.280 8.280 8.208 0.072 RESID 31 (Q): N 123.490 123.490 121.142 2.348 RESID 31 (Q): HA 3.829 3.829 4.072 -0.242 RESID 31 (Q): C 178.890 178.890 178.559 0.331 RESID 31 (Q): CA 60.000 60.000 59.276 0.723 RESID 31 (Q): CB 27.720 27.720 28.496 -0.776 RESID 31 (Q): H 8.580 8.580 8.540 0.040 RESID 32 (D): N 119.360 119.360 118.809 0.551 RESID 32 (D): HA 4.354 4.354 4.389 -0.035 RESID 32 (D): C 177.250 177.250 177.943 -0.693 RESID 32 (D): CA 57.190 57.190 56.761 0.429 RESID 32 (D): CB 40.580 40.580 40.810 -0.230 RESID 32 (D): H 8.010 8.010 8.049 -0.039 RESID 33 (K): N 115.130 115.130 118.377 -3.247 RESID 33 (K): HA 4.337 4.337 4.303 0.034 RESID 33 (K): C 177.870 177.870 178.152 -0.282 RESID 33 (K): CA 58.050 58.050 57.960 0.090 RESID 33 (K): CB 34.170 34.170 33.268 0.902 RESID 33 (K): H 7.430 7.430 7.576 -0.146 RESID 34 (E): N 113.870 113.870 115.240 -1.370 RESID 34 (E): HA 4.625 4.625 4.507 0.118 RESID 34 (E): C 177.840 177.840 177.202 0.638 RESID 34 (E): CA 55.170 55.170 56.443 -1.273 RESID 34 (E): CB 32.660 32.660 31.443 1.217 RESID 34 (E): H 8.740 8.740 8.337 0.403 RESID 35 (G): N 108.650 108.650 109.640 -0.990 RESID 35 (G): C 173.960 173.960 174.214 -0.254 RESID 35 (G): CA 46.080 46.080 45.396 0.684 RESID 35 (G): H 8.530 8.530 8.120 0.410 RESID 36 (I): N 119.880 119.880 116.960 2.920 RESID 36 (I): HA 4.445 4.445 4.686 -0.241 RESID 36 (I): C 173.590 173.590 173.884 -0.294 RESID 36 (I): CA 57.750 57.750 57.304 0.446 RESID 36 (I): CB 40.580 40.580 38.944 1.636 RESID 36 (I): H 6.150 6.150 7.539 -1.389 RESID 37 (P): HA 4.634 4.634 4.609 0.025 RESID 37 (P): C 176.940 176.940 176.558 0.382 RESID 37 (P): CA 61.660 61.660 61.760 -0.100 RESID 37 (P): CB 31.850 31.850 30.724 1.125 RESID 38 (P): HA 4.117 4.117 4.227 -0.110 RESID 38 (P): C 178.320 178.320 178.313 0.007 RESID 38 (P): CA 66.260 66.260 65.535 0.725 RESID 38 (P): CB 32.890 32.890 31.739 1.151 RESID 39 (D): N 113.380 113.380 118.027 -4.647 RESID 39 (D): HA 4.430 4.430 4.431 -0.001 RESID 39 (D): C 177.090 177.090 177.588 -0.498 RESID 39 (D): CA 55.640 55.640 57.024 -1.384 RESID 39 (D): CB 39.540 39.540 39.760 -0.220 RESID 39 (D): H 8.550 8.550 8.662 -0.112 RESID 40 (Q): N 116.780 116.780 116.167 0.613 RESID 40 (Q): HA 4.464 4.464 4.279 0.185 RESID 40 (Q): C 175.380 175.380 175.722 -0.342 RESID 40 (Q): CA 55.640 55.640 55.872 -0.232 RESID 40 (Q): CB 30.140 30.140 28.885 1.255 RESID 40 (Q): H 7.820 7.820 7.894 -0.074 RESID 41 (Q): N 117.720 117.720 119.010 -1.290 RESID 41 (Q): HA 4.244 4.244 4.854 -0.610 RESID 41 (Q): C 176.300 176.300 175.302 0.998 RESID 41 (Q): CA 56.470 56.470 55.453 1.016 RESID 41 (Q): CB 31.650 31.650 30.759 0.891 RESID 41 (Q): H 7.480 7.480 7.763 -0.283 RESID 42 (R): N 122.680 122.680 122.308 0.372 RESID 42 (R): HA 4.500 4.500 4.677 -0.177 RESID 42 (R): C 174.050 174.050 174.347 -0.297 RESID 42 (R): CA 55.050 55.050 55.198 -0.148 RESID 42 (R): CB 31.750 31.750 33.202 -1.452 RESID 42 (R): H 8.530 8.530 9.056 -0.526 RESID 43 (L): N 124.040 124.040 124.875 -0.835 RESID 43 (L): C 175.290 175.290 175.932 -0.642 RESID 43 (L): CA 52.980 52.980 54.607 -1.627 RESID 43 (L): CB 45.790 45.790 44.122 1.668 RESID 43 (L): H 8.820 8.820 8.873 -0.053 RESID 44 (I): N 121.920 121.920 122.149 -0.229 RESID 44 (I): HA 4.992 4.992 5.123 -0.131 RESID 44 (I): C 176.060 176.060 174.124 1.936 RESID 44 (I): CA 58.980 58.980 60.560 -1.580 RESID 44 (I): CB 41.420 41.420 42.196 -0.776 RESID 44 (I): H 9.030 9.030 8.943 0.087 RESID 45 (F): N 125.390 125.390 127.183 -1.793 RESID 45 (F): HA 5.045 5.045 5.066 -0.021 RESID 45 (F): C 174.470 174.470 174.647 -0.177 RESID 45 (F): CA 57.020 57.020 55.961 1.059 RESID 45 (F): CB 43.760 43.760 42.953 0.806 RESID 45 (F): H 8.830 8.830 8.921 -0.091 RESID 46 (A): N 132.200 132.200 128.204 3.996 RESID 46 (A): HA 3.690 3.690 3.592 0.098 RESID 46 (A): C 177.290 177.290 177.913 -0.623 RESID 46 (A): CA 52.540 52.540 52.583 -0.042 RESID 46 (A): CB 16.570 16.570 16.839 -0.269 RESID 46 (A): H 8.810 8.810 8.664 0.146 RESID 47 (G): N 102.340 102.340 102.575 -0.235 RESID 47 (G): C 173.810 173.810 174.421 -0.611 RESID 47 (G): CA 45.350 45.350 44.974 0.376 RESID 47 (G): H 8.130 8.130 8.425 -0.295 RESID 48 (K): N 121.570 121.570 121.434 0.136 RESID 48 (K): HA 4.622 4.622 4.606 0.016 RESID 48 (K): C 174.700 174.700 175.493 -0.793 RESID 48 (K): CA 54.550 54.550 54.904 -0.354 RESID 48 (K): CB 34.530 34.530 34.395 0.135 RESID 48 (K): H 7.980 7.980 7.770 0.210 RESID 49 (Q): N 122.410 122.410 122.750 -0.340 RESID 49 (Q): HA 4.560 4.560 4.542 0.018 RESID 49 (Q): C 175.670 175.670 175.974 -0.304 RESID 49 (Q): CA 55.740 55.740 55.954 -0.214 RESID 49 (Q): CB 29.000 29.000 29.070 -0.070 RESID 49 (Q): H 8.600 8.600 8.507 0.093 RESID 50 (L): N 125.520 125.520 127.270 -1.750 RESID 50 (L): HA 4.090 4.090 4.050 0.040 RESID 50 (L): C 176.660 176.660 175.957 0.703 RESID 50 (L): CA 54.240 54.240 54.082 0.158 RESID 50 (L): CB 41.570 41.570 42.068 -0.498 RESID 50 (L): H 8.530 8.530 8.387 0.143 RESID 51 (E): N 122.940 122.940 123.066 -0.126 RESID 51 (E): HA 4.488 4.488 4.488 -0.000 RESID 51 (E): C 175.870 175.870 176.922 -1.052 RESID 51 (E): CA 55.960 55.960 54.959 1.001 RESID 51 (E): CB 31.570 31.570 32.268 -0.698 RESID 51 (E): H 8.400 8.400 8.092 0.308 RESID 52 (D): N 120.030 120.030 127.069 -7.039 RESID 52 (D): HA 4.359 4.359 4.484 -0.125 RESID 52 (D): C 177.330 177.330 177.751 -0.421 RESID 52 (D): CA 56.960 56.960 57.253 -0.293 RESID 52 (D): CB 40.850 40.850 40.787 0.063 RESID 52 (D): H 8.160 8.160 8.805 -0.645 RESID 53 (G): N 106.660 106.660 106.830 -0.170 RESID 53 (G): C 174.870 174.870 174.189 0.681 RESID 53 (G): CA 45.170 45.170 45.090 0.080 RESID 53 (G): H 9.390 9.390 8.603 0.787 RESID 54 (R): N 119.050 119.050 120.556 -1.506 RESID 54 (R): HA 4.695 4.695 4.755 -0.060 RESID 54 (R): C 175.350 175.350 175.411 -0.061 RESID 54 (R): CA 54.390 54.390 54.121 0.269 RESID 54 (R): CB 32.650 32.650 33.033 -0.383 RESID 54 (R): H 7.460 7.460 7.444 0.016 RESID 55 (T): N 108.400 108.400 112.947 -4.547 RESID 55 (T): HA 5.240 5.240 5.094 0.146 RESID 55 (T): C 176.560 176.560 176.001 0.559 RESID 55 (T): CA 59.690 59.690 60.457 -0.767 RESID 55 (T): CB 72.260 72.260 70.889 1.371 RESID 55 (T): H 8.730 8.730 8.838 -0.108 RESID 56 (L): N 117.920 117.920 123.522 -5.602 RESID 56 (L): HA 4.060 4.060 3.935 0.125 RESID 56 (L): C 180.810 180.810 179.064 1.746 RESID 56 (L): CA 58.710 58.710 58.995 -0.285 RESID 56 (L): CB 40.370 40.370 41.145 -0.775 RESID 56 (L): H 8.140 8.140 8.777 -0.637 RESID 57 (S): N 113.330 113.330 114.229 -0.899 RESID 57 (S): HA 4.370 4.370 4.024 0.346 RESID 57 (S): C 178.310 178.310 176.989 1.321 RESID 57 (S): CA 61.080 61.080 61.727 -0.647 RESID 57 (S): CB 62.530 62.530 62.706 -0.176 RESID 57 (S): H 8.470 8.470 8.055 0.415 RESID 58 (D): N 124.190 124.190 122.115 2.075 RESID 58 (D): HA 4.296 4.296 4.311 -0.015 RESID 58 (D): C 177.400 177.400 177.724 -0.324 RESID 58 (D): CA 57.180 57.180 56.709 0.471 RESID 58 (D): CB 40.100 40.100 40.423 -0.323 RESID 58 (D): H 7.930 7.930 7.734 0.196 RESID 59 (Y): N 115.510 115.510 116.001 -0.491 RESID 59 (Y): HA 4.670 4.670 4.646 0.024 RESID 59 (Y): C 174.700 174.700 174.493 0.207 RESID 59 (Y): CA 58.250 58.250 57.272 0.978 RESID 59 (Y): CB 40.070 40.070 38.294 1.776 RESID 59 (Y): H 7.250 7.250 7.354 -0.104 RESID 60 (N): N 115.900 115.900 114.323 1.577 RESID 60 (N): HA 4.355 4.355 4.341 0.014 RESID 60 (N): C 174.340 174.340 174.805 -0.465 RESID 60 (N): CA 54.120 54.120 54.088 0.032 RESID 60 (N): CB 37.410 37.410 37.066 0.344 RESID 60 (N): H 8.150 8.150 7.902 0.248 RESID 61 (I): N 118.600 118.600 118.238 0.362 RESID 61 (I): HA 3.393 3.393 3.648 -0.255 RESID 61 (I): C 174.610 174.610 176.096 -1.486 RESID 61 (I): CA 62.420 62.420 61.936 0.484 RESID 61 (I): CB 36.740 36.740 37.419 -0.679 RESID 61 (I): H 7.250 7.250 7.555 -0.305 RESID 62 (Q): N 124.740 124.740 125.019 -0.279 RESID 62 (Q): HA 4.506 4.506 4.629 -0.123 RESID 62 (Q): C 175.970 175.970 175.714 0.256 RESID 62 (Q): CA 53.660 53.660 54.201 -0.541 RESID 62 (Q): CB 31.650 31.650 31.659 -0.009 RESID 62 (Q): H 7.610 7.610 7.873 -0.263 RESID 63 (K): N 120.300 120.300 122.397 -2.097 RESID 63 (K): HA 4.001 4.001 4.039 -0.038 RESID 63 (K): C 175.810 175.810 176.747 -0.937 RESID 63 (K): CA 57.790 57.790 57.367 0.423 RESID 63 (K): CB 32.650 32.650 32.194 0.457 RESID 63 (K): H 8.490 8.490 8.668 -0.178 RESID 64 (E): N 113.950 113.950 117.797 -3.847 RESID 64 (E): HA 3.465 3.465 3.511 -0.046 RESID 64 (E): C 175.250 175.250 175.651 -0.401 RESID 64 (E): CA 57.890 57.890 57.975 -0.085 RESID 64 (E): CB 25.900 25.900 28.957 -3.057 RESID 64 (E): H 9.280 9.280 9.079 0.201 RESID 65 (S): N 114.730 114.730 115.468 -0.738 RESID 65 (S): HA 4.640 4.640 4.419 0.221 RESID 65 (S): C 172.160 172.160 173.965 -1.805 RESID 65 (S): CA 60.890 60.890 60.398 0.492 RESID 65 (S): CB 64.910 64.910 63.891 1.019 RESID 65 (S): H 7.670 7.670 7.629 0.041 RESID 66 (T): N 117.110 117.110 118.810 -1.700 RESID 66 (T): HA 5.270 5.270 5.269 0.001 RESID 66 (T): C 173.950 173.950 174.025 -0.075 RESID 66 (T): CA 62.340 62.340 62.200 0.140 RESID 66 (T): CB 70.080 70.080 69.951 0.129 RESID 66 (T): H 8.730 8.730 8.535 0.195 RESID 67 (L): N 127.110 127.110 126.988 0.122 RESID 67 (L): HA 5.060 5.060 4.903 0.157 RESID 67 (L): C 175.770 175.770 175.409 0.361 RESID 67 (L): CA 53.900 53.900 53.840 0.060 RESID 67 (L): CB 44.260 44.260 44.608 -0.348 RESID 67 (L): H 9.410 9.410 9.244 0.166 RESID 68 (H): N 118.380 118.380 121.775 -3.395 RESID 68 (H): HA 5.240 5.240 5.036 0.204 RESID 68 (H): C 173.150 173.150 173.607 -0.457 RESID 68 (H): CA 55.000 55.000 54.701 0.299 RESID 68 (H): CB 30.530 30.530 32.654 -2.124 RESID 68 (H): H 9.230 9.230 8.904 0.326 RESID 69 (L): N 124.460 124.460 129.162 -4.702 RESID 69 (L): HA 5.190 5.190 4.973 0.217 RESID 69 (L): C 175.270 175.270 175.106 0.164 RESID 69 (L): CA 53.890 53.890 54.100 -0.210 RESID 69 (L): CB 44.380 44.380 43.428 0.952 RESID 69 (L): H 8.340 8.340 7.784 0.556 RESID 70 (V): N 126.940 126.940 127.461 -0.521 RESID 70 (V): HA 4.350 4.350 4.413 -0.063 RESID 70 (V): C 174.000 174.000 174.188 -0.188 RESID 70 (V): CA 60.800 60.800 61.090 -0.290 RESID 70 (V): CB 34.910 34.910 34.840 0.070 RESID 70 (V): H 9.200 9.200 9.243 -0.043 RESID 71 (L): N 123.130 123.130 125.357 -2.227 RESID 71 (L): HA 5.060 5.060 5.190 -0.130 RESID 71 (L): C 177.830 177.830 176.659 1.171 RESID 71 (L): CA 53.940 53.940 53.164 0.776 RESID 71 (L): CB 42.850 42.850 44.851 -2.001 RESID 71 (L): H 8.120 8.120 8.476 -0.356 RESID 72 (R): N 123.490 123.490 123.699 -0.209 RESID 72 (R): HA 4.301 4.301 4.485 -0.184 RESID 72 (R): C 175.350 175.350 174.863 0.487 RESID 72 (R): CA 55.610 55.610 55.899 -0.289 RESID 72 (R): CB 31.350 31.350 30.911 0.439 RESID 72 (R): H 8.580 8.580 8.140 0.440 N HA C CA CB H RESID 3 (I): -0.661 -0.570 -1.244 0.672 0.144 0.081 RESID 4 (F): -1.700 0.213 0.155 0.009 -0.033 0.114 RESID 5 (V): -1.271 -0.008 -0.293 -0.427 0.467 0.013 RESID 6 (K): -1.424 0.158 0.737 -0.980 0.810 -0.175 RESID 7 (T): -1.260 0.337 1.503 0.940 -0.469 0.114 RESID 8 (L): -0.240 0.015 0.755 0.225 -0.207 0.334 RESID 9 (T): -2.397 0.283 -0.252 -1.496 0.697 -0.140 RESID 10 (G): -0.013 ----- -0.016 0.554 ----- -0.099 RESID 11 (K): 0.194 -0.063 0.643 0.243 -0.158 -0.361 RESID 12 (T): 6.879 -0.344 -0.126 1.738 -0.139 0.471 RESID 13 (I): 6.650 -0.146 0.347 0.378 -0.566 0.425 RESID 14 (T): -1.506 -0.062 0.165 -0.809 0.045 0.120 RESID 15 (L): -0.207 0.053 -0.027 -0.816 1.692 0.181 RESID 16 (E): -1.786 -0.077 0.187 -0.537 -1.089 -0.356 RESID 17 (V): -1.987 -0.084 -0.567 -1.224 1.203 0.293 RESID 18 (E): -2.808 0.183 0.516 -0.266 -1.209 -0.771 RESID 19 (P): ----- -0.076 -2.816 -0.205 0.207 ----- RESID 20 (S): -6.598 0.219 -0.042 -2.325 0.834 -1.112 RESID 21 (D): 0.126 0.018 -0.107 0.957 -1.003 -0.058 RESID 22 (T): -2.193 0.063 0.974 -1.392 0.041 -0.363 RESID 23 (I): -0.634 -0.342 1.172 0.353 -2.236 -0.127 RESID 24 (E): -0.430 0.078 0.333 0.008 -1.157 1.566 RESID 25 (N): 2.590 0.056 0.361 -0.053 -0.307 0.364 RESID 26 (V): 1.729 -0.198 0.150 1.339 -0.681 -0.217 RESID 27 (K): -1.223 0.374 1.853 -0.455 1.404 0.329 RESID 28 (A): 2.381 -0.099 1.073 0.761 -0.721 0.319 RESID 29 (K): 1.341 -0.015 1.594 1.936 1.426 0.171 RESID 30 (I): -0.168 -0.245 0.854 2.683 0.319 0.072 RESID 31 (Q): 2.348 -0.242 0.331 0.723 -0.776 0.040 RESID 32 (D): 0.551 -0.035 -0.693 0.429 -0.230 -0.039 RESID 33 (K): -3.247 0.034 -0.282 0.090 0.902 -0.146 RESID 34 (E): -1.370 0.118 0.638 -1.273 1.217 0.403 RESID 35 (G): -0.990 ----- -0.254 0.684 ----- 0.410 RESID 36 (I): 2.920 -0.241 -0.294 0.446 1.636 -1.389 RESID 37 (P): ----- 0.025 0.382 -0.100 1.125 ----- RESID 38 (P): ----- -0.110 0.007 0.725 1.151 ----- RESID 39 (D): -4.647 -0.001 -0.498 -1.384 -0.220 -0.112 RESID 40 (Q): 0.613 0.185 -0.342 -0.232 1.255 -0.074 RESID 41 (Q): -1.290 -0.610 0.998 1.016 0.891 -0.283 RESID 42 (R): 0.372 -0.177 -0.297 -0.148 -1.452 -0.526 RESID 43 (L): -0.835 ----- -0.642 -1.627 1.668 -0.053 RESID 44 (I): -0.229 -0.131 1.936 -1.580 -0.776 0.087 RESID 45 (F): -1.793 -0.021 -0.177 1.059 0.806 -0.091 RESID 46 (A): 3.996 0.098 -0.623 -0.042 -0.269 0.146 RESID 47 (G): -0.235 ----- -0.611 0.376 ----- -0.295 RESID 48 (K): 0.136 0.016 -0.793 -0.354 0.135 0.210 RESID 49 (Q): -0.340 0.018 -0.304 -0.214 -0.070 0.093 RESID 50 (L): -1.750 0.040 0.703 0.158 -0.498 0.143 RESID 51 (E): -0.126 -0.000 -1.052 1.001 -0.698 0.308 RESID 52 (D): -7.039 -0.125 -0.421 -0.293 0.063 -0.645 RESID 53 (G): -0.170 ----- 0.681 0.080 ----- 0.787 RESID 54 (R): -1.506 -0.060 -0.061 0.269 -0.383 0.016 RESID 55 (T): -4.547 0.146 0.559 -0.767 1.371 -0.108 RESID 56 (L): -5.602 0.125 1.746 -0.285 -0.775 -0.637 RESID 57 (S): -0.899 0.346 1.321 -0.647 -0.176 0.415 RESID 58 (D): 2.075 -0.015 -0.324 0.471 -0.323 0.196 RESID 59 (Y): -0.491 0.024 0.207 0.978 1.776 -0.104 RESID 60 (N): 1.577 0.014 -0.465 0.032 0.344 0.248 RESID 61 (I): 0.362 -0.255 -1.486 0.484 -0.679 -0.305 RESID 62 (Q): -0.279 -0.123 0.256 -0.541 -0.009 -0.263 RESID 63 (K): -2.097 -0.038 -0.937 0.423 0.457 -0.178 RESID 64 (E): -3.847 -0.046 -0.401 -0.085 -3.057 0.201 RESID 65 (S): -0.738 0.221 -1.805 0.492 1.019 0.041 RESID 66 (T): -1.700 0.001 -0.075 0.140 0.129 0.195 RESID 67 (L): 0.122 0.157 0.361 0.060 -0.348 0.166 RESID 68 (H): -3.395 0.204 -0.457 0.299 -2.124 0.326 RESID 69 (L): -4.702 0.217 0.164 -0.210 0.952 0.556 RESID 70 (V): -0.521 -0.063 -0.188 -0.290 0.070 -0.043 RESID 71 (L): -2.227 -0.130 1.171 0.776 -2.001 -0.356 RESID 72 (R): -0.209 -0.184 0.487 -0.289 0.439 0.440 DATA CS_STAT_INFO N RMS: 2.582 ppm Count: 68 Average Difference: 0.656 +/- 2.516 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 74 Average Difference: -0.019 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.835 ppm Count: 71 Average Difference: -0.089 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 0.855 ppm Count: 71 Average Difference: -0.036 +/- 0.861 ppm DATA CS_STAT_INFO CB RMS: 1.004 ppm Count: 67 Average Difference: -0.041 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 68 Average Difference: -0.023 +/- 0.421 ppm ############################################################################ For conformer 207: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.831 1.389 RESID 2 (Q): HA 5.249 5.249 5.227 0.022 RESID 2 (Q): C 175.920 175.920 174.841 1.079 RESID 2 (Q): CA 55.080 55.080 54.845 0.235 RESID 2 (Q): CB 30.760 30.760 30.366 0.394 RESID 2 (Q): H 8.900 8.900 8.749 0.151 RESID 3 (I): N 115.340 115.340 117.967 -2.627 RESID 3 (I): HA 4.213 4.213 4.509 -0.296 RESID 3 (I): C 172.450 172.450 173.400 -0.950 RESID 3 (I): CA 59.570 59.570 58.952 0.618 RESID 3 (I): CB 42.210 42.210 41.810 0.400 RESID 3 (I): H 8.320 8.320 8.824 -0.504 RESID 4 (F): N 118.110 118.110 119.449 -1.339 RESID 4 (F): HA 5.630 5.630 5.546 0.084 RESID 4 (F): C 175.320 175.320 175.385 -0.065 RESID 4 (F): CA 55.210 55.210 55.638 -0.428 RESID 4 (F): CB 41.480 41.480 41.746 -0.266 RESID 4 (F): H 8.610 8.610 8.542 0.068 RESID 5 (V): N 121.000 121.000 122.194 -1.194 RESID 5 (V): HA 4.725 4.725 4.729 -0.004 RESID 5 (V): C 174.870 174.870 174.320 0.550 RESID 5 (V): CA 60.620 60.620 61.330 -0.710 RESID 5 (V): CB 34.230 34.230 34.518 -0.288 RESID 5 (V): H 9.300 9.300 9.294 0.006 RESID 6 (K): N 127.520 127.520 128.880 -1.360 RESID 6 (K): HA 5.367 5.367 5.241 0.126 RESID 6 (K): C 177.140 177.140 176.000 1.140 RESID 6 (K): CA 54.520 54.520 54.426 0.094 RESID 6 (K): CB 35.050 35.050 35.882 -0.832 RESID 6 (K): H 8.820 8.820 9.386 -0.566 RESID 7 (T): N 115.400 115.400 117.626 -2.226 RESID 7 (T): HA 4.970 4.970 4.916 0.054 RESID 7 (T): C 176.910 176.910 176.282 0.628 RESID 7 (T): CA 60.470 60.470 60.205 0.266 RESID 7 (T): CB 70.630 70.630 70.815 -0.185 RESID 7 (T): H 8.730 8.730 8.800 -0.070 RESID 8 (L): N 121.330 121.330 123.132 -1.802 RESID 8 (L): HA 4.310 4.310 4.317 -0.007 RESID 8 (L): C 178.800 178.800 177.366 1.434 RESID 8 (L): CA 57.580 57.580 57.155 0.425 RESID 8 (L): CB 41.970 41.970 42.300 -0.330 RESID 8 (L): H 9.100 9.100 8.920 0.180 RESID 9 (T): N 105.590 105.590 107.903 -2.313 RESID 9 (T): HA 4.428 4.428 4.335 0.093 RESID 9 (T): C 175.520 175.520 175.485 0.035 RESID 9 (T): CA 61.400 61.400 61.866 -0.466 RESID 9 (T): CB 69.140 69.140 68.992 0.148 RESID 9 (T): H 7.630 7.630 7.773 -0.143 RESID 10 (G): N 108.890 108.890 112.085 -3.195 RESID 10 (G): C 174.070 174.070 173.819 0.251 RESID 10 (G): CA 45.460 45.460 45.337 0.123 RESID 10 (G): H 7.810 7.810 7.905 -0.095 RESID 11 (K): N 121.600 121.600 120.439 1.161 RESID 11 (K): HA 4.361 4.361 4.642 -0.281 RESID 11 (K): C 175.940 175.940 175.481 0.459 RESID 11 (K): CA 56.280 56.280 54.980 1.300 RESID 11 (K): CB 33.200 33.200 33.689 -0.489 RESID 11 (K): H 7.280 7.280 7.623 -0.343 RESID 12 (T): N 120.440 120.440 116.876 3.564 RESID 12 (T): HA 5.046 5.046 5.270 -0.224 RESID 12 (T): C 174.320 174.320 174.355 -0.035 RESID 12 (T): CA 62.390 62.390 61.961 0.429 RESID 12 (T): CB 69.910 69.910 70.695 -0.785 RESID 12 (T): H 8.650 8.650 8.275 0.375 RESID 13 (I): N 127.110 127.110 128.192 -1.082 RESID 13 (I): HA 4.544 4.544 4.447 0.097 RESID 13 (I): C 175.220 175.220 175.222 -0.002 RESID 13 (I): CA 59.980 59.980 60.330 -0.350 RESID 13 (I): CB 40.950 40.950 40.722 0.228 RESID 13 (I): H 9.450 9.450 9.286 0.164 RESID 14 (T): N 121.520 121.520 123.513 -1.993 RESID 14 (T): HA 4.964 4.964 4.915 0.049 RESID 14 (T): C 173.790 173.790 173.620 0.170 RESID 14 (T): CA 61.940 61.940 62.169 -0.229 RESID 14 (T): CB 69.650 69.650 69.691 -0.041 RESID 14 (T): H 8.710 8.710 8.661 0.049 RESID 15 (L): N 124.800 124.800 126.466 -1.666 RESID 15 (L): HA 4.780 4.780 4.775 0.005 RESID 15 (L): C 174.670 174.670 174.947 -0.277 RESID 15 (L): CA 52.830 52.830 53.848 -1.018 RESID 15 (L): CB 47.070 47.070 45.995 1.075 RESID 15 (L): H 8.710 8.710 8.895 -0.185 RESID 16 (E): N 122.160 122.160 122.461 -0.301 RESID 16 (E): HA 4.917 4.917 5.462 -0.545 RESID 16 (E): C 175.860 175.860 175.755 0.105 RESID 16 (E): CA 54.820 54.820 55.190 -0.370 RESID 16 (E): CB 29.450 29.450 31.547 -2.097 RESID 16 (E): H 8.140 8.140 8.650 -0.510 RESID 17 (V): N 117.210 117.210 120.185 -2.975 RESID 17 (V): HA 4.714 4.714 4.990 -0.276 RESID 17 (V): C 174.160 174.160 174.170 -0.010 RESID 17 (V): CA 58.430 58.430 59.169 -0.739 RESID 17 (V): CB 36.400 36.400 35.191 1.209 RESID 17 (V): H 8.900 8.900 8.799 0.101 RESID 18 (E): N 118.990 118.990 120.741 -1.751 RESID 18 (E): HA 5.079 5.079 4.873 0.206 RESID 18 (E): C 176.160 176.160 176.084 0.076 RESID 18 (E): CA 52.720 52.720 52.769 -0.049 RESID 18 (E): CB 30.310 30.310 30.543 -0.233 RESID 18 (E): H 8.640 8.640 9.360 -0.720 RESID 19 (P): HA 4.141 4.141 4.255 -0.114 RESID 19 (P): C 175.310 175.310 176.747 -1.437 RESID 19 (P): CA 65.470 65.470 65.240 0.230 RESID 19 (P): CB 31.950 31.950 31.998 -0.048 RESID 20 (S): N 103.400 103.400 108.818 -5.418 RESID 20 (S): HA 4.370 4.370 4.317 0.053 RESID 20 (S): C 174.660 174.660 174.279 0.381 RESID 20 (S): CA 57.400 57.400 58.018 -0.618 RESID 20 (S): CB 63.370 63.370 62.762 0.608 RESID 20 (S): H 7.040 7.040 8.197 -1.157 RESID 21 (D): N 123.480 123.480 124.627 -1.147 RESID 21 (D): HA 4.695 4.695 4.704 -0.009 RESID 21 (D): C 176.360 176.360 175.434 0.926 RESID 21 (D): CA 55.700 55.700 55.364 0.336 RESID 21 (D): CB 40.800 40.800 41.227 -0.427 RESID 21 (D): H 8.030 8.030 7.665 0.365 RESID 22 (T): N 108.800 108.800 110.704 -1.904 RESID 22 (T): HA 4.920 4.920 5.096 -0.176 RESID 22 (T): C 176.750 176.750 176.157 0.593 RESID 22 (T): CA 59.690 59.690 60.757 -1.067 RESID 22 (T): CB 71.200 71.200 70.629 0.571 RESID 22 (T): H 7.900 7.900 8.243 -0.343 RESID 23 (I): N 121.190 121.190 122.470 -1.280 RESID 23 (I): HA 3.657 3.657 3.846 -0.189 RESID 23 (I): C 179.040 179.040 177.503 1.537 RESID 23 (I): CA 62.260 62.260 62.410 -0.150 RESID 23 (I): CB 34.350 34.350 36.607 -2.257 RESID 23 (I): H 8.560 8.560 8.713 -0.153 RESID 24 (E): N 120.830 120.830 121.740 -0.910 RESID 24 (E): HA 3.917 3.917 3.855 0.062 RESID 24 (E): C 178.640 178.640 178.601 0.039 RESID 24 (E): CA 60.220 60.220 60.178 0.042 RESID 24 (E): CB 28.280 28.280 29.451 -1.171 RESID 24 (E): H 9.760 9.760 8.580 1.180 RESID 25 (N): N 120.570 120.570 117.991 2.579 RESID 25 (N): HA 4.525 4.525 4.438 0.087 RESID 25 (N): C 178.380 178.380 177.967 0.413 RESID 25 (N): CA 56.060 56.060 56.324 -0.264 RESID 25 (N): CB 38.450 38.450 38.651 -0.201 RESID 25 (N): H 7.920 7.920 7.670 0.250 RESID 26 (V): N 121.710 121.710 119.552 2.158 RESID 26 (V): HA 3.397 3.397 3.688 -0.291 RESID 26 (V): C 177.950 177.950 177.615 0.335 RESID 26 (V): CA 67.660 67.660 66.359 1.301 RESID 26 (V): CB 30.840 30.840 31.594 -0.754 RESID 26 (V): H 8.070 8.070 8.085 -0.015 RESID 27 (K): N 118.860 118.860 120.550 -1.690 RESID 27 (K): HA 4.580 4.580 4.259 0.321 RESID 27 (K): C 180.550 180.550 178.841 1.709 RESID 27 (K): CA 59.250 59.250 59.290 -0.040 RESID 27 (K): CB 33.730 33.730 32.328 1.402 RESID 27 (K): H 8.560 8.560 8.435 0.125 RESID 28 (A): N 123.440 123.440 123.617 -0.177 RESID 28 (A): HA 4.160 4.160 4.035 0.125 RESID 28 (A): C 180.300 180.300 179.336 0.964 RESID 28 (A): CA 55.370 55.370 55.264 0.106 RESID 28 (A): CB 17.710 17.710 18.264 -0.554 RESID 28 (A): H 8.060 8.060 8.556 -0.496 RESID 29 (K): N 119.940 119.940 118.624 1.316 RESID 29 (K): HA 4.207 4.207 4.053 0.154 RESID 29 (K): C 180.320 180.320 179.220 1.100 RESID 29 (K): CA 59.650 59.650 59.253 0.397 RESID 29 (K): CB 33.290 33.290 32.342 0.948 RESID 29 (K): H 7.850 7.850 7.859 -0.009 RESID 30 (I): N 121.080 121.080 120.783 0.297 RESID 30 (I): HA 3.507 3.507 3.594 -0.087 RESID 30 (I): C 178.310 178.310 177.374 0.936 RESID 30 (I): CA 66.150 66.150 65.072 1.079 RESID 30 (I): CB 36.800 36.800 37.551 -0.751 RESID 30 (I): H 8.280 8.280 7.752 0.528 RESID 31 (Q): N 123.490 123.490 120.241 3.249 RESID 31 (Q): HA 3.829 3.829 4.143 -0.314 RESID 31 (Q): C 178.890 178.890 178.500 0.390 RESID 31 (Q): CA 60.000 60.000 59.120 0.880 RESID 31 (Q): CB 27.720 27.720 28.596 -0.876 RESID 31 (Q): H 8.580 8.580 8.140 0.440 RESID 32 (D): N 119.360 119.360 120.154 -0.794 RESID 32 (D): HA 4.354 4.354 4.431 -0.077 RESID 32 (D): C 177.250 177.250 178.048 -0.798 RESID 32 (D): CA 57.190 57.190 56.765 0.425 RESID 32 (D): CB 40.580 40.580 40.881 -0.301 RESID 32 (D): H 8.010 8.010 8.187 -0.177 RESID 33 (K): N 115.130 115.130 118.458 -3.328 RESID 33 (K): HA 4.337 4.337 4.193 0.144 RESID 33 (K): C 177.870 177.870 178.301 -0.431 RESID 33 (K): CA 58.050 58.050 58.255 -0.205 RESID 33 (K): CB 34.170 34.170 33.295 0.875 RESID 33 (K): H 7.430 7.430 7.512 -0.082 RESID 34 (E): N 113.870 113.870 116.590 -2.720 RESID 34 (E): HA 4.625 4.625 4.372 0.253 RESID 34 (E): C 177.840 177.840 177.071 0.769 RESID 34 (E): CA 55.170 55.170 55.163 0.007 RESID 34 (E): CB 32.660 32.660 30.576 2.084 RESID 34 (E): H 8.740 8.740 8.297 0.443 RESID 35 (G): N 108.650 108.650 107.536 1.114 RESID 35 (G): C 173.960 173.960 174.297 -0.337 RESID 35 (G): CA 46.080 46.080 45.158 0.922 RESID 35 (G): H 8.530 8.530 7.978 0.552 RESID 36 (I): N 119.880 119.880 117.657 2.223 RESID 36 (I): HA 4.445 4.445 4.639 -0.194 RESID 36 (I): C 173.590 173.590 173.570 0.020 RESID 36 (I): CA 57.750 57.750 57.608 0.142 RESID 36 (I): CB 40.580 40.580 38.908 1.672 RESID 36 (I): H 6.150 6.150 7.375 -1.225 RESID 37 (P): HA 4.634 4.634 4.773 -0.139 RESID 37 (P): C 176.940 176.940 176.428 0.512 RESID 37 (P): CA 61.660 61.660 61.257 0.403 RESID 37 (P): CB 31.850 31.850 31.469 0.381 RESID 38 (P): HA 4.117 4.117 4.173 -0.056 RESID 38 (P): C 178.320 178.320 177.971 0.349 RESID 38 (P): CA 66.260 66.260 65.639 0.621 RESID 38 (P): CB 32.890 32.890 31.930 0.960 RESID 39 (D): N 113.380 113.380 115.689 -2.309 RESID 39 (D): HA 4.430 4.430 4.459 -0.029 RESID 39 (D): C 177.090 177.090 177.336 -0.246 RESID 39 (D): CA 55.640 55.640 56.008 -0.367 RESID 39 (D): CB 39.540 39.540 40.792 -1.252 RESID 39 (D): H 8.550 8.550 8.350 0.200 RESID 40 (Q): N 116.780 116.780 117.946 -1.166 RESID 40 (Q): HA 4.464 4.464 4.146 0.318 RESID 40 (Q): C 175.380 175.380 176.028 -0.648 RESID 40 (Q): CA 55.640 55.640 57.047 -1.407 RESID 40 (Q): CB 30.140 30.140 29.419 0.721 RESID 40 (Q): H 7.820 7.820 7.789 0.031 RESID 41 (Q): N 117.720 117.720 119.430 -1.710 RESID 41 (Q): HA 4.244 4.244 4.400 -0.156 RESID 41 (Q): C 176.300 176.300 175.359 0.941 RESID 41 (Q): CA 56.470 56.470 55.987 0.483 RESID 41 (Q): CB 31.650 31.650 29.076 2.574 RESID 41 (Q): H 7.480 7.480 7.519 -0.039 RESID 42 (R): N 122.680 122.680 127.245 -4.565 RESID 42 (R): HA 4.500 4.500 4.515 -0.015 RESID 42 (R): C 174.050 174.050 173.797 0.253 RESID 42 (R): CA 55.050 55.050 55.145 -0.095 RESID 42 (R): CB 31.750 31.750 31.678 0.072 RESID 42 (R): H 8.530 8.530 8.478 0.052 RESID 43 (L): N 124.040 124.040 128.824 -4.784 RESID 43 (L): C 175.290 175.290 175.062 0.228 RESID 43 (L): CA 52.980 52.980 53.674 -0.694 RESID 43 (L): CB 45.790 45.790 44.959 0.831 RESID 43 (L): H 8.820 8.820 8.717 0.103 RESID 44 (I): N 121.920 121.920 120.245 1.675 RESID 44 (I): HA 4.992 4.992 4.999 -0.007 RESID 44 (I): C 176.060 176.060 173.409 2.651 RESID 44 (I): CA 58.980 58.980 59.139 -0.159 RESID 44 (I): CB 41.420 41.420 41.650 -0.230 RESID 44 (I): H 9.030 9.030 8.949 0.081 RESID 45 (F): N 125.390 125.390 126.164 -0.774 RESID 45 (F): HA 5.045 5.045 5.029 0.016 RESID 45 (F): C 174.470 174.470 175.179 -0.709 RESID 45 (F): CA 57.020 57.020 56.502 0.518 RESID 45 (F): CB 43.760 43.760 42.799 0.961 RESID 45 (F): H 8.830 8.830 8.002 0.828 RESID 46 (A): N 132.200 132.200 129.741 2.459 RESID 46 (A): HA 3.690 3.690 3.678 0.012 RESID 46 (A): C 177.290 177.290 177.430 -0.140 RESID 46 (A): CA 52.540 52.540 52.749 -0.209 RESID 46 (A): CB 16.570 16.570 16.598 -0.028 RESID 46 (A): H 8.810 8.810 8.467 0.343 RESID 47 (G): N 102.340 102.340 103.689 -1.349 RESID 47 (G): C 173.810 173.810 174.652 -0.842 RESID 47 (G): CA 45.350 45.350 45.448 -0.098 RESID 47 (G): H 8.130 8.130 8.482 -0.352 RESID 48 (K): N 121.570 121.570 121.730 -0.160 RESID 48 (K): HA 4.622 4.622 4.521 0.101 RESID 48 (K): C 174.700 174.700 175.967 -1.267 RESID 48 (K): CA 54.550 54.550 55.135 -0.585 RESID 48 (K): CB 34.530 34.530 33.450 1.080 RESID 48 (K): H 7.980 7.980 7.673 0.307 RESID 49 (Q): N 122.410 122.410 123.562 -1.152 RESID 49 (Q): HA 4.560 4.560 4.163 0.397 RESID 49 (Q): C 175.670 175.670 175.824 -0.154 RESID 49 (Q): CA 55.740 55.740 56.321 -0.581 RESID 49 (Q): CB 29.000 29.000 29.146 -0.146 RESID 49 (Q): H 8.600 8.600 8.614 -0.014 RESID 50 (L): N 125.520 125.520 126.145 -0.625 RESID 50 (L): HA 4.090 4.090 4.229 -0.139 RESID 50 (L): C 176.660 176.660 176.788 -0.128 RESID 50 (L): CA 54.240 54.240 53.974 0.266 RESID 50 (L): CB 41.570 41.570 41.875 -0.305 RESID 50 (L): H 8.530 8.530 8.282 0.248 RESID 51 (E): N 122.940 122.940 124.924 -1.984 RESID 51 (E): HA 4.488 4.488 4.406 0.082 RESID 51 (E): C 175.870 175.870 176.597 -0.727 RESID 51 (E): CA 55.960 55.960 55.830 0.130 RESID 51 (E): CB 31.570 31.570 31.440 0.130 RESID 51 (E): H 8.400 8.400 8.501 -0.101 RESID 52 (D): N 120.030 120.030 126.871 -6.841 RESID 52 (D): HA 4.359 4.359 4.408 -0.049 RESID 52 (D): C 177.330 177.330 177.378 -0.048 RESID 52 (D): CA 56.960 56.960 57.408 -0.448 RESID 52 (D): CB 40.850 40.850 40.742 0.108 RESID 52 (D): H 8.160 8.160 8.761 -0.601 RESID 53 (G): N 106.660 106.660 105.614 1.046 RESID 53 (G): C 174.870 174.870 174.036 0.834 RESID 53 (G): CA 45.170 45.170 44.755 0.414 RESID 53 (G): H 9.390 9.390 8.417 0.973 RESID 54 (R): N 119.050 119.050 121.559 -2.509 RESID 54 (R): HA 4.695 4.695 4.678 0.017 RESID 54 (R): C 175.350 175.350 174.913 0.437 RESID 54 (R): CA 54.390 54.390 54.364 0.026 RESID 54 (R): CB 32.650 32.650 33.596 -0.945 RESID 54 (R): H 7.460 7.460 7.378 0.082 RESID 55 (T): N 108.400 108.400 113.941 -5.541 RESID 55 (T): HA 5.240 5.240 5.191 0.049 RESID 55 (T): C 176.560 176.560 176.155 0.405 RESID 55 (T): CA 59.690 59.690 60.273 -0.583 RESID 55 (T): CB 72.260 72.260 71.271 0.989 RESID 55 (T): H 8.730 8.730 9.125 -0.395 RESID 56 (L): N 117.920 117.920 121.811 -3.891 RESID 56 (L): HA 4.060 4.060 3.922 0.138 RESID 56 (L): C 180.810 180.810 178.960 1.850 RESID 56 (L): CA 58.710 58.710 58.258 0.452 RESID 56 (L): CB 40.370 40.370 41.464 -1.094 RESID 56 (L): H 8.140 8.140 8.651 -0.511 RESID 57 (S): N 113.330 113.330 114.004 -0.674 RESID 57 (S): HA 4.370 4.370 4.307 0.063 RESID 57 (S): C 178.310 178.310 177.024 1.286 RESID 57 (S): CA 61.080 61.080 61.447 -0.367 RESID 57 (S): CB 62.530 62.530 62.389 0.141 RESID 57 (S): H 8.470 8.470 8.418 0.052 RESID 58 (D): N 124.190 124.190 123.706 0.484 RESID 58 (D): HA 4.296 4.296 4.369 -0.073 RESID 58 (D): C 177.400 177.400 177.028 0.372 RESID 58 (D): CA 57.180 57.180 56.815 0.365 RESID 58 (D): CB 40.100 40.100 40.400 -0.300 RESID 58 (D): H 7.930 7.930 7.764 0.166 RESID 59 (Y): N 115.510 115.510 115.845 -0.335 RESID 59 (Y): HA 4.670 4.670 4.643 0.027 RESID 59 (Y): C 174.700 174.700 175.146 -0.446 RESID 59 (Y): CA 58.250 58.250 57.694 0.556 RESID 59 (Y): CB 40.070 40.070 38.209 1.861 RESID 59 (Y): H 7.250 7.250 7.436 -0.186 RESID 60 (N): N 115.900 115.900 117.218 -1.318 RESID 60 (N): HA 4.355 4.355 4.424 -0.069 RESID 60 (N): C 174.340 174.340 174.781 -0.441 RESID 60 (N): CA 54.120 54.120 54.133 -0.014 RESID 60 (N): CB 37.410 37.410 37.316 0.094 RESID 60 (N): H 8.150 8.150 7.926 0.224 RESID 61 (I): N 118.600 118.600 119.654 -1.054 RESID 61 (I): HA 3.393 3.393 3.780 -0.387 RESID 61 (I): C 174.610 174.610 175.218 -0.608 RESID 61 (I): CA 62.420 62.420 62.391 0.029 RESID 61 (I): CB 36.740 36.740 37.324 -0.584 RESID 61 (I): H 7.250 7.250 8.392 -1.142 RESID 62 (Q): N 124.740 124.740 126.697 -1.957 RESID 62 (Q): HA 4.506 4.506 4.716 -0.210 RESID 62 (Q): C 175.970 175.970 174.681 1.289 RESID 62 (Q): CA 53.660 53.660 53.194 0.466 RESID 62 (Q): CB 31.650 31.650 31.700 -0.050 RESID 62 (Q): H 7.610 7.610 8.253 -0.643 RESID 63 (K): N 120.300 120.300 119.547 0.753 RESID 63 (K): HA 4.001 4.001 3.951 0.050 RESID 63 (K): C 175.810 175.810 176.386 -0.576 RESID 63 (K): CA 57.790 57.790 58.462 -0.671 RESID 63 (K): CB 32.650 32.650 31.760 0.890 RESID 63 (K): H 8.490 8.490 8.567 -0.077 RESID 64 (E): N 113.950 113.950 119.411 -5.461 RESID 64 (E): HA 3.465 3.465 3.797 -0.332 RESID 64 (E): C 175.250 175.250 176.198 -0.948 RESID 64 (E): CA 57.890 57.890 58.169 -0.279 RESID 64 (E): CB 25.900 25.900 27.943 -2.043 RESID 64 (E): H 9.280 9.280 8.874 0.406 RESID 65 (S): N 114.730 114.730 114.657 0.073 RESID 65 (S): HA 4.640 4.640 4.511 0.129 RESID 65 (S): C 172.160 172.160 174.210 -2.050 RESID 65 (S): CA 60.890 60.890 60.585 0.305 RESID 65 (S): CB 64.910 64.910 64.448 0.462 RESID 65 (S): H 7.670 7.670 7.601 0.069 RESID 66 (T): N 117.110 117.110 118.570 -1.460 RESID 66 (T): HA 5.270 5.270 5.171 0.099 RESID 66 (T): C 173.950 173.950 174.447 -0.497 RESID 66 (T): CA 62.340 62.340 61.967 0.373 RESID 66 (T): CB 70.080 70.080 70.488 -0.408 RESID 66 (T): H 8.730 8.730 8.542 0.188 RESID 67 (L): N 127.110 127.110 127.849 -0.739 RESID 67 (L): HA 5.060 5.060 4.895 0.165 RESID 67 (L): C 175.770 175.770 175.596 0.174 RESID 67 (L): CA 53.900 53.900 54.151 -0.251 RESID 67 (L): CB 44.260 44.260 44.180 0.080 RESID 67 (L): H 9.410 9.410 9.170 0.240 RESID 68 (H): N 118.380 118.380 122.590 -4.210 RESID 68 (H): HA 5.240 5.240 5.587 -0.347 RESID 68 (H): C 173.150 173.150 173.542 -0.392 RESID 68 (H): CA 55.000 55.000 54.211 0.789 RESID 68 (H): CB 30.530 30.530 32.650 -2.120 RESID 68 (H): H 9.230 9.230 9.237 -0.007 RESID 69 (L): N 124.460 124.460 128.633 -4.173 RESID 69 (L): HA 5.190 5.190 4.947 0.243 RESID 69 (L): C 175.270 175.270 173.870 1.400 RESID 69 (L): CA 53.890 53.890 53.477 0.412 RESID 69 (L): CB 44.380 44.380 45.834 -1.454 RESID 69 (L): H 8.340 8.340 7.973 0.367 RESID 70 (V): N 126.940 126.940 124.921 2.019 RESID 70 (V): HA 4.350 4.350 4.404 -0.054 RESID 70 (V): C 174.000 174.000 174.352 -0.352 RESID 70 (V): CA 60.800 60.800 60.178 0.622 RESID 70 (V): CB 34.910 34.910 35.483 -0.573 RESID 70 (V): H 9.200 9.200 9.044 0.156 RESID 71 (L): N 123.130 123.130 124.729 -1.599 RESID 71 (L): HA 5.060 5.060 4.869 0.191 RESID 71 (L): C 177.830 177.830 177.320 0.510 RESID 71 (L): CA 53.940 53.940 53.502 0.438 RESID 71 (L): CB 42.850 42.850 42.101 0.749 RESID 71 (L): H 8.120 8.120 8.349 -0.229 RESID 72 (R): N 123.490 123.490 124.878 -1.388 RESID 72 (R): HA 4.301 4.301 4.278 0.023 RESID 72 (R): C 175.350 175.350 175.338 0.012 RESID 72 (R): CA 55.610 55.610 56.102 -0.492 RESID 72 (R): CB 31.350 31.350 30.671 0.679 RESID 72 (R): H 8.580 8.580 8.395 0.185 N HA C CA CB H RESID 3 (I): -2.627 -0.296 -0.950 0.618 0.400 -0.504 RESID 4 (F): -1.339 0.084 -0.065 -0.428 -0.266 0.068 RESID 5 (V): -1.194 -0.004 0.550 -0.710 -0.288 0.006 RESID 6 (K): -1.360 0.126 1.140 0.094 -0.832 -0.566 RESID 7 (T): -2.226 0.054 0.628 0.266 -0.185 -0.070 RESID 8 (L): -1.802 -0.007 1.434 0.425 -0.330 0.180 RESID 9 (T): -2.313 0.093 0.035 -0.466 0.148 -0.143 RESID 10 (G): -3.195 ----- 0.251 0.123 ----- -0.095 RESID 11 (K): 1.161 -0.281 0.459 1.300 -0.489 -0.343 RESID 12 (T): 3.564 -0.224 -0.035 0.429 -0.785 0.375 RESID 13 (I): -1.082 0.097 -0.002 -0.350 0.228 0.164 RESID 14 (T): -1.993 0.049 0.170 -0.229 -0.041 0.049 RESID 15 (L): -1.666 0.005 -0.277 -1.018 1.075 -0.185 RESID 16 (E): -0.301 -0.545 0.105 -0.370 -2.097 -0.510 RESID 17 (V): -2.975 -0.276 -0.010 -0.739 1.209 0.101 RESID 18 (E): -1.751 0.206 0.076 -0.049 -0.233 -0.720 RESID 19 (P): ----- -0.114 -1.437 0.230 -0.048 ----- RESID 20 (S): -5.418 0.053 0.381 -0.618 0.608 -1.157 RESID 21 (D): -1.147 -0.009 0.926 0.336 -0.427 0.365 RESID 22 (T): -1.904 -0.176 0.593 -1.067 0.571 -0.343 RESID 23 (I): -1.280 -0.189 1.537 -0.150 -2.257 -0.153 RESID 24 (E): -0.910 0.062 0.039 0.042 -1.171 1.180 RESID 25 (N): 2.579 0.087 0.413 -0.264 -0.201 0.250 RESID 26 (V): 2.158 -0.291 0.335 1.301 -0.754 -0.015 RESID 27 (K): -1.690 0.321 1.709 -0.040 1.402 0.125 RESID 28 (A): -0.177 0.125 0.964 0.106 -0.554 -0.496 RESID 29 (K): 1.316 0.154 1.100 0.397 0.948 -0.009 RESID 30 (I): 0.297 -0.087 0.936 1.079 -0.751 0.528 RESID 31 (Q): 3.249 -0.314 0.390 0.880 -0.876 0.440 RESID 32 (D): -0.794 -0.077 -0.798 0.425 -0.301 -0.177 RESID 33 (K): -3.328 0.144 -0.431 -0.205 0.875 -0.082 RESID 34 (E): -2.720 0.253 0.769 0.007 2.084 0.443 RESID 35 (G): 1.114 ----- -0.337 0.922 ----- 0.552 RESID 36 (I): 2.223 -0.194 0.020 0.142 1.672 -1.225 RESID 37 (P): ----- -0.139 0.512 0.403 0.381 ----- RESID 38 (P): ----- -0.056 0.349 0.621 0.960 ----- RESID 39 (D): -2.309 -0.029 -0.246 -0.367 -1.252 0.200 RESID 40 (Q): -1.166 0.318 -0.648 -1.407 0.721 0.031 RESID 41 (Q): -1.710 -0.156 0.941 0.483 2.574 -0.039 RESID 42 (R): -4.565 -0.015 0.253 -0.095 0.072 0.052 RESID 43 (L): -4.784 ----- 0.228 -0.694 0.831 0.103 RESID 44 (I): 1.675 -0.007 2.651 -0.159 -0.230 0.081 RESID 45 (F): -0.774 0.016 -0.709 0.518 0.961 0.828 RESID 46 (A): 2.459 0.012 -0.140 -0.209 -0.028 0.343 RESID 47 (G): -1.349 ----- -0.842 -0.098 ----- -0.352 RESID 48 (K): -0.160 0.101 -1.267 -0.585 1.080 0.307 RESID 49 (Q): -1.152 0.397 -0.154 -0.581 -0.146 -0.014 RESID 50 (L): -0.625 -0.139 -0.128 0.266 -0.305 0.248 RESID 51 (E): -1.984 0.082 -0.727 0.130 0.130 -0.101 RESID 52 (D): -6.841 -0.049 -0.048 -0.448 0.108 -0.601 RESID 53 (G): 1.046 ----- 0.834 0.414 ----- 0.973 RESID 54 (R): -2.509 0.017 0.437 0.026 -0.945 0.082 RESID 55 (T): -5.541 0.049 0.405 -0.583 0.989 -0.395 RESID 56 (L): -3.891 0.138 1.850 0.452 -1.094 -0.511 RESID 57 (S): -0.674 0.063 1.286 -0.367 0.141 0.052 RESID 58 (D): 0.484 -0.073 0.372 0.365 -0.300 0.166 RESID 59 (Y): -0.335 0.027 -0.446 0.556 1.861 -0.186 RESID 60 (N): -1.318 -0.069 -0.441 -0.014 0.094 0.224 RESID 61 (I): -1.054 -0.387 -0.608 0.029 -0.584 -1.142 RESID 62 (Q): -1.957 -0.210 1.289 0.466 -0.050 -0.643 RESID 63 (K): 0.753 0.050 -0.576 -0.671 0.890 -0.077 RESID 64 (E): -5.461 -0.332 -0.948 -0.279 -2.043 0.406 RESID 65 (S): 0.073 0.129 -2.050 0.305 0.462 0.069 RESID 66 (T): -1.460 0.099 -0.497 0.373 -0.408 0.188 RESID 67 (L): -0.739 0.165 0.174 -0.251 0.080 0.240 RESID 68 (H): -4.210 -0.347 -0.392 0.789 -2.120 -0.007 RESID 69 (L): -4.173 0.243 1.400 0.412 -1.454 0.367 RESID 70 (V): 2.019 -0.054 -0.352 0.622 -0.573 0.156 RESID 71 (L): -1.599 0.191 0.510 0.438 0.749 -0.229 RESID 72 (R): -1.388 0.023 0.012 -0.492 0.679 0.185 DATA CS_STAT_INFO N RMS: 2.470 ppm Count: 68 Average Difference: 1.196 +/- 2.177 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 74 Average Difference: -0.018 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.834 ppm Count: 71 Average Difference: -0.197 +/- 0.816 ppm DATA CS_STAT_INFO CA RMS: 0.540 ppm Count: 71 Average Difference: -0.043 +/- 0.542 ppm DATA CS_STAT_INFO CB RMS: 0.968 ppm Count: 67 Average Difference: -0.014 +/- 0.976 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 68 Average Difference: 0.012 +/- 0.438 ppm ############################################################################ For conformer 208: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.503 3.717 RESID 2 (Q): HA 5.249 5.249 5.317 -0.068 RESID 2 (Q): C 175.920 175.920 175.468 0.452 RESID 2 (Q): CA 55.080 55.080 54.748 0.332 RESID 2 (Q): CB 30.760 30.760 30.756 0.004 RESID 2 (Q): H 8.900 8.900 8.308 0.592 RESID 3 (I): N 115.340 115.340 116.761 -1.421 RESID 3 (I): HA 4.213 4.213 4.385 -0.172 RESID 3 (I): C 172.450 172.450 173.311 -0.861 RESID 3 (I): CA 59.570 59.570 59.044 0.526 RESID 3 (I): CB 42.210 42.210 41.617 0.593 RESID 3 (I): H 8.320 8.320 8.631 -0.311 RESID 4 (F): N 118.110 118.110 120.242 -2.132 RESID 4 (F): HA 5.630 5.630 5.571 0.059 RESID 4 (F): C 175.320 175.320 175.182 0.138 RESID 4 (F): CA 55.210 55.210 55.749 -0.539 RESID 4 (F): CB 41.480 41.480 42.326 -0.846 RESID 4 (F): H 8.610 8.610 8.396 0.214 RESID 5 (V): N 121.000 121.000 122.785 -1.785 RESID 5 (V): HA 4.725 4.725 4.664 0.061 RESID 5 (V): C 174.870 174.870 174.562 0.308 RESID 5 (V): CA 60.620 60.620 61.590 -0.970 RESID 5 (V): CB 34.230 34.230 34.498 -0.268 RESID 5 (V): H 9.300 9.300 9.247 0.053 RESID 6 (K): N 127.520 127.520 128.989 -1.469 RESID 6 (K): HA 5.367 5.367 5.188 0.179 RESID 6 (K): C 177.140 177.140 176.344 0.796 RESID 6 (K): CA 54.520 54.520 53.788 0.732 RESID 6 (K): CB 35.050 35.050 34.601 0.449 RESID 6 (K): H 8.820 8.820 9.425 -0.605 RESID 7 (T): N 115.400 115.400 118.316 -2.916 RESID 7 (T): HA 4.970 4.970 4.722 0.248 RESID 7 (T): C 176.910 176.910 177.129 -0.219 RESID 7 (T): CA 60.470 60.470 61.949 -1.479 RESID 7 (T): CB 70.630 70.630 70.066 0.564 RESID 7 (T): H 8.730 8.730 8.962 -0.232 RESID 8 (L): N 121.330 121.330 120.862 0.468 RESID 8 (L): HA 4.310 4.310 4.243 0.067 RESID 8 (L): C 178.800 178.800 177.418 1.382 RESID 8 (L): CA 57.580 57.580 58.231 -0.651 RESID 8 (L): CB 41.970 41.970 41.444 0.527 RESID 8 (L): H 9.100 9.100 8.857 0.243 RESID 9 (T): N 105.590 105.590 108.009 -2.419 RESID 9 (T): HA 4.428 4.428 4.296 0.132 RESID 9 (T): C 175.520 175.520 175.753 -0.233 RESID 9 (T): CA 61.400 61.400 61.912 -0.512 RESID 9 (T): CB 69.140 69.140 68.689 0.451 RESID 9 (T): H 7.630 7.630 7.604 0.027 RESID 10 (G): N 108.890 108.890 111.508 -2.618 RESID 10 (G): C 174.070 174.070 173.514 0.556 RESID 10 (G): CA 45.460 45.460 45.082 0.378 RESID 10 (G): H 7.810 7.810 8.363 -0.553 RESID 11 (K): N 121.600 121.600 122.126 -0.526 RESID 11 (K): HA 4.361 4.361 4.205 0.156 RESID 11 (K): C 175.940 175.940 175.857 0.083 RESID 11 (K): CA 56.280 56.280 56.874 -0.594 RESID 11 (K): CB 33.200 33.200 33.240 -0.040 RESID 11 (K): H 7.280 7.280 8.150 -0.870 RESID 12 (T): N 120.440 120.440 121.089 -0.649 RESID 12 (T): HA 5.046 5.046 5.092 -0.046 RESID 12 (T): C 174.320 174.320 174.387 -0.067 RESID 12 (T): CA 62.390 62.390 62.133 0.257 RESID 12 (T): CB 69.910 69.910 69.923 -0.013 RESID 12 (T): H 8.650 8.650 8.340 0.310 RESID 13 (I): N 127.110 127.110 127.970 -0.860 RESID 13 (I): HA 4.544 4.544 4.512 0.032 RESID 13 (I): C 175.220 175.220 175.224 -0.004 RESID 13 (I): CA 59.980 59.980 60.429 -0.449 RESID 13 (I): CB 40.950 40.950 41.633 -0.683 RESID 13 (I): H 9.450 9.450 9.201 0.249 RESID 14 (T): N 121.520 121.520 123.912 -2.392 RESID 14 (T): HA 4.964 4.964 4.830 0.134 RESID 14 (T): C 173.790 173.790 173.345 0.445 RESID 14 (T): CA 61.940 61.940 63.100 -1.160 RESID 14 (T): CB 69.650 69.650 69.662 -0.012 RESID 14 (T): H 8.710 8.710 8.727 -0.017 RESID 15 (L): N 124.800 124.800 126.271 -1.471 RESID 15 (L): HA 4.780 4.780 4.789 -0.009 RESID 15 (L): C 174.670 174.670 174.641 0.029 RESID 15 (L): CA 52.830 52.830 53.777 -0.947 RESID 15 (L): CB 47.070 47.070 46.526 0.544 RESID 15 (L): H 8.710 8.710 8.802 -0.092 RESID 16 (E): N 122.160 122.160 122.943 -0.783 RESID 16 (E): HA 4.917 4.917 5.379 -0.462 RESID 16 (E): C 175.860 175.860 175.642 0.218 RESID 16 (E): CA 54.820 54.820 55.180 -0.360 RESID 16 (E): CB 29.450 29.450 31.266 -1.816 RESID 16 (E): H 8.140 8.140 8.622 -0.482 RESID 17 (V): N 117.210 117.210 120.610 -3.400 RESID 17 (V): HA 4.714 4.714 5.148 -0.434 RESID 17 (V): C 174.160 174.160 174.624 -0.464 RESID 17 (V): CA 58.430 58.430 59.171 -0.741 RESID 17 (V): CB 36.400 36.400 35.912 0.488 RESID 17 (V): H 8.900 8.900 8.573 0.327 RESID 18 (E): N 118.990 118.990 121.032 -2.042 RESID 18 (E): HA 5.079 5.079 4.838 0.241 RESID 18 (E): C 176.160 176.160 175.843 0.317 RESID 18 (E): CA 52.720 52.720 52.879 -0.159 RESID 18 (E): CB 30.310 30.310 30.254 0.056 RESID 18 (E): H 8.640 8.640 8.452 0.188 RESID 19 (P): HA 4.141 4.141 4.428 -0.287 RESID 19 (P): C 175.310 175.310 177.117 -1.807 RESID 19 (P): CA 65.470 65.470 65.038 0.432 RESID 19 (P): CB 31.950 31.950 32.190 -0.240 RESID 20 (S): N 103.400 103.400 109.831 -6.431 RESID 20 (S): HA 4.370 4.370 4.448 -0.078 RESID 20 (S): C 174.660 174.660 174.325 0.335 RESID 20 (S): CA 57.400 57.400 58.493 -1.093 RESID 20 (S): CB 63.370 63.370 63.299 0.071 RESID 20 (S): H 7.040 7.040 8.034 -0.994 RESID 21 (D): N 123.480 123.480 123.947 -0.467 RESID 21 (D): HA 4.695 4.695 4.746 -0.051 RESID 21 (D): C 176.360 176.360 175.883 0.477 RESID 21 (D): CA 55.700 55.700 55.093 0.607 RESID 21 (D): CB 40.800 40.800 41.687 -0.887 RESID 21 (D): H 8.030 8.030 7.574 0.456 RESID 22 (T): N 108.800 108.800 112.012 -3.212 RESID 22 (T): HA 4.920 4.920 4.714 0.206 RESID 22 (T): C 176.750 176.750 176.080 0.670 RESID 22 (T): CA 59.690 59.690 61.319 -1.629 RESID 22 (T): CB 71.200 71.200 70.310 0.890 RESID 22 (T): H 7.900 7.900 8.236 -0.336 RESID 23 (I): N 121.190 121.190 121.446 -0.256 RESID 23 (I): HA 3.657 3.657 3.869 -0.212 RESID 23 (I): C 179.040 179.040 177.632 1.408 RESID 23 (I): CA 62.260 62.260 62.558 -0.298 RESID 23 (I): CB 34.350 34.350 36.311 -1.961 RESID 23 (I): H 8.560 8.560 9.011 -0.451 RESID 24 (E): N 120.830 120.830 121.264 -0.434 RESID 24 (E): HA 3.917 3.917 3.893 0.024 RESID 24 (E): C 178.640 178.640 178.522 0.118 RESID 24 (E): CA 60.220 60.220 60.267 -0.047 RESID 24 (E): CB 28.280 28.280 29.464 -1.184 RESID 24 (E): H 9.760 9.760 8.592 1.168 RESID 25 (N): N 120.570 120.570 118.295 2.275 RESID 25 (N): HA 4.525 4.525 4.477 0.048 RESID 25 (N): C 178.380 178.380 177.812 0.568 RESID 25 (N): CA 56.060 56.060 56.212 -0.152 RESID 25 (N): CB 38.450 38.450 38.596 -0.146 RESID 25 (N): H 7.920 7.920 7.736 0.184 RESID 26 (V): N 121.710 121.710 120.750 0.960 RESID 26 (V): HA 3.397 3.397 3.635 -0.238 RESID 26 (V): C 177.950 177.950 177.841 0.109 RESID 26 (V): CA 67.660 67.660 66.439 1.222 RESID 26 (V): CB 30.840 30.840 31.133 -0.293 RESID 26 (V): H 8.070 8.070 8.092 -0.022 RESID 27 (K): N 118.860 118.860 119.897 -1.037 RESID 27 (K): HA 4.580 4.580 4.102 0.478 RESID 27 (K): C 180.550 180.550 179.217 1.333 RESID 27 (K): CA 59.250 59.250 59.782 -0.532 RESID 27 (K): CB 33.730 33.730 32.127 1.603 RESID 27 (K): H 8.560 8.560 8.446 0.114 RESID 28 (A): N 123.440 123.440 121.524 1.916 RESID 28 (A): HA 4.160 4.160 4.211 -0.051 RESID 28 (A): C 180.300 180.300 179.324 0.976 RESID 28 (A): CA 55.370 55.370 54.664 0.706 RESID 28 (A): CB 17.710 17.710 18.576 -0.866 RESID 28 (A): H 8.060 8.060 8.504 -0.444 RESID 29 (K): N 119.940 119.940 119.536 0.404 RESID 29 (K): HA 4.207 4.207 4.091 0.116 RESID 29 (K): C 180.320 180.320 179.189 1.131 RESID 29 (K): CA 59.650 59.650 59.250 0.400 RESID 29 (K): CB 33.290 33.290 32.475 0.815 RESID 29 (K): H 7.850 7.850 7.966 -0.116 RESID 30 (I): N 121.080 121.080 120.536 0.544 RESID 30 (I): HA 3.507 3.507 3.659 -0.152 RESID 30 (I): C 178.310 178.310 177.208 1.102 RESID 30 (I): CA 66.150 66.150 65.178 0.972 RESID 30 (I): CB 36.800 36.800 37.967 -1.167 RESID 30 (I): H 8.280 8.280 8.372 -0.092 RESID 31 (Q): N 123.490 123.490 120.421 3.069 RESID 31 (Q): HA 3.829 3.829 3.866 -0.037 RESID 31 (Q): C 178.890 178.890 178.294 0.596 RESID 31 (Q): CA 60.000 60.000 59.568 0.432 RESID 31 (Q): CB 27.720 27.720 28.411 -0.691 RESID 31 (Q): H 8.580 8.580 8.150 0.430 RESID 32 (D): N 119.360 119.360 119.571 -0.211 RESID 32 (D): HA 4.354 4.354 4.380 -0.026 RESID 32 (D): C 177.250 177.250 178.091 -0.841 RESID 32 (D): CA 57.190 57.190 56.889 0.301 RESID 32 (D): CB 40.580 40.580 40.776 -0.196 RESID 32 (D): H 8.010 8.010 7.874 0.136 RESID 33 (K): N 115.130 115.130 117.121 -1.991 RESID 33 (K): HA 4.337 4.337 4.264 0.073 RESID 33 (K): C 177.870 177.870 177.903 -0.033 RESID 33 (K): CA 58.050 58.050 58.563 -0.513 RESID 33 (K): CB 34.170 34.170 33.437 0.733 RESID 33 (K): H 7.430 7.430 7.667 -0.236 RESID 34 (E): N 113.870 113.870 113.831 0.039 RESID 34 (E): HA 4.625 4.625 4.475 0.150 RESID 34 (E): C 177.840 177.840 176.960 0.880 RESID 34 (E): CA 55.170 55.170 56.261 -1.091 RESID 34 (E): CB 32.660 32.660 32.451 0.209 RESID 34 (E): H 8.740 8.740 8.074 0.666 RESID 35 (G): N 108.650 108.650 108.923 -0.273 RESID 35 (G): C 173.960 173.960 173.995 -0.035 RESID 35 (G): CA 46.080 46.080 45.417 0.663 RESID 35 (G): H 8.530 8.530 8.580 -0.050 RESID 36 (I): N 119.880 119.880 122.139 -2.259 RESID 36 (I): HA 4.445 4.445 4.283 0.162 RESID 36 (I): C 173.590 173.590 174.040 -0.450 RESID 36 (I): CA 57.750 57.750 58.212 -0.462 RESID 36 (I): CB 40.580 40.580 38.264 2.316 RESID 36 (I): H 6.150 6.150 7.632 -1.482 RESID 37 (P): HA 4.634 4.634 4.505 0.129 RESID 37 (P): C 176.940 176.940 176.083 0.857 RESID 37 (P): CA 61.660 61.660 62.021 -0.361 RESID 37 (P): CB 31.850 31.850 31.456 0.394 RESID 38 (P): HA 4.117 4.117 4.194 -0.077 RESID 38 (P): C 178.320 178.320 178.393 -0.073 RESID 38 (P): CA 66.260 66.260 65.685 0.575 RESID 38 (P): CB 32.890 32.890 31.885 1.005 RESID 39 (D): N 113.380 113.380 115.342 -1.962 RESID 39 (D): HA 4.430 4.430 4.422 0.008 RESID 39 (D): C 177.090 177.090 177.366 -0.276 RESID 39 (D): CA 55.640 55.640 56.418 -0.778 RESID 39 (D): CB 39.540 39.540 40.173 -0.633 RESID 39 (D): H 8.550 8.550 8.764 -0.214 RESID 40 (Q): N 116.780 116.780 116.139 0.641 RESID 40 (Q): HA 4.464 4.464 4.413 0.051 RESID 40 (Q): C 175.380 175.380 175.939 -0.559 RESID 40 (Q): CA 55.640 55.640 55.427 0.213 RESID 40 (Q): CB 30.140 30.140 29.319 0.821 RESID 40 (Q): H 7.820 7.820 7.944 -0.124 RESID 41 (Q): N 117.720 117.720 119.822 -2.102 RESID 41 (Q): HA 4.244 4.244 4.845 -0.601 RESID 41 (Q): C 176.300 176.300 175.190 1.110 RESID 41 (Q): CA 56.470 56.470 55.741 0.729 RESID 41 (Q): CB 31.650 31.650 30.644 1.006 RESID 41 (Q): H 7.480 7.480 7.448 0.032 RESID 42 (R): N 122.680 122.680 123.021 -0.341 RESID 42 (R): HA 4.500 4.500 4.717 -0.217 RESID 42 (R): C 174.050 174.050 174.357 -0.307 RESID 42 (R): CA 55.050 55.050 54.713 0.337 RESID 42 (R): CB 31.750 31.750 33.512 -1.762 RESID 42 (R): H 8.530 8.530 9.016 -0.486 RESID 43 (L): N 124.040 124.040 125.352 -1.312 RESID 43 (L): C 175.290 175.290 175.720 -0.430 RESID 43 (L): CA 52.980 52.980 53.949 -0.969 RESID 43 (L): CB 45.790 45.790 43.934 1.856 RESID 43 (L): H 8.820 8.820 8.804 0.016 RESID 44 (I): N 121.920 121.920 122.336 -0.416 RESID 44 (I): HA 4.992 4.992 4.853 0.139 RESID 44 (I): C 176.060 176.060 174.240 1.820 RESID 44 (I): CA 58.980 58.980 60.336 -1.356 RESID 44 (I): CB 41.420 41.420 41.184 0.236 RESID 44 (I): H 9.030 9.030 8.802 0.228 RESID 45 (F): N 125.390 125.390 128.050 -2.660 RESID 45 (F): HA 5.045 5.045 5.017 0.028 RESID 45 (F): C 174.470 174.470 174.584 -0.114 RESID 45 (F): CA 57.020 57.020 55.659 1.361 RESID 45 (F): CB 43.760 43.760 42.928 0.832 RESID 45 (F): H 8.830 8.830 8.622 0.208 RESID 46 (A): N 132.200 132.200 130.637 1.563 RESID 46 (A): HA 3.690 3.690 3.738 -0.048 RESID 46 (A): C 177.290 177.290 177.588 -0.298 RESID 46 (A): CA 52.540 52.540 52.501 0.039 RESID 46 (A): CB 16.570 16.570 16.559 0.011 RESID 46 (A): H 8.810 8.810 8.695 0.115 RESID 47 (G): N 102.340 102.340 106.510 -4.170 RESID 47 (G): C 173.810 173.810 173.917 -0.107 RESID 47 (G): CA 45.350 45.350 45.398 -0.048 RESID 47 (G): H 8.130 8.130 8.581 -0.451 RESID 48 (K): N 121.570 121.570 120.167 1.403 RESID 48 (K): HA 4.622 4.622 4.616 0.006 RESID 48 (K): C 174.700 174.700 174.473 0.227 RESID 48 (K): CA 54.550 54.550 54.846 -0.296 RESID 48 (K): CB 34.530 34.530 35.064 -0.534 RESID 48 (K): H 7.980 7.980 7.731 0.249 RESID 49 (Q): N 122.410 122.410 124.697 -2.287 RESID 49 (Q): HA 4.560 4.560 4.418 0.142 RESID 49 (Q): C 175.670 175.670 175.490 0.180 RESID 49 (Q): CA 55.740 55.740 55.920 -0.180 RESID 49 (Q): CB 29.000 29.000 29.051 -0.051 RESID 49 (Q): H 8.600 8.600 8.495 0.105 RESID 50 (L): N 125.520 125.520 128.087 -2.567 RESID 50 (L): HA 4.090 4.090 4.049 0.041 RESID 50 (L): C 176.660 176.660 176.071 0.589 RESID 50 (L): CA 54.240 54.240 54.142 0.098 RESID 50 (L): CB 41.570 41.570 42.295 -0.725 RESID 50 (L): H 8.530 8.530 8.491 0.039 RESID 51 (E): N 122.940 122.940 122.949 -0.009 RESID 51 (E): HA 4.488 4.488 4.509 -0.021 RESID 51 (E): C 175.870 175.870 176.905 -1.035 RESID 51 (E): CA 55.960 55.960 55.107 0.853 RESID 51 (E): CB 31.570 31.570 31.933 -0.363 RESID 51 (E): H 8.400 8.400 8.638 -0.238 RESID 52 (D): N 120.030 120.030 126.963 -6.933 RESID 52 (D): HA 4.359 4.359 4.456 -0.097 RESID 52 (D): C 177.330 177.330 177.244 0.086 RESID 52 (D): CA 56.960 56.960 56.870 0.090 RESID 52 (D): CB 40.850 40.850 40.723 0.127 RESID 52 (D): H 8.160 8.160 8.807 -0.647 RESID 53 (G): N 106.660 106.660 105.446 1.214 RESID 53 (G): C 174.870 174.870 174.086 0.784 RESID 53 (G): CA 45.170 45.170 44.732 0.438 RESID 53 (G): H 9.390 9.390 8.441 0.949 RESID 54 (R): N 119.050 119.050 121.315 -2.265 RESID 54 (R): HA 4.695 4.695 4.675 0.020 RESID 54 (R): C 175.350 175.350 175.475 -0.125 RESID 54 (R): CA 54.390 54.390 54.510 -0.120 RESID 54 (R): CB 32.650 32.650 32.972 -0.322 RESID 54 (R): H 7.460 7.460 7.532 -0.072 RESID 55 (T): N 108.400 108.400 113.095 -4.695 RESID 55 (T): HA 5.240 5.240 4.954 0.286 RESID 55 (T): C 176.560 176.560 175.959 0.601 RESID 55 (T): CA 59.690 59.690 60.986 -1.296 RESID 55 (T): CB 72.260 72.260 70.738 1.522 RESID 55 (T): H 8.730 8.730 9.156 -0.426 RESID 56 (L): N 117.920 117.920 123.120 -5.200 RESID 56 (L): HA 4.060 4.060 4.019 0.041 RESID 56 (L): C 180.810 180.810 178.880 1.930 RESID 56 (L): CA 58.710 58.710 58.691 0.020 RESID 56 (L): CB 40.370 40.370 41.288 -0.918 RESID 56 (L): H 8.140 8.140 8.687 -0.547 RESID 57 (S): N 113.330 113.330 114.478 -1.148 RESID 57 (S): HA 4.370 4.370 4.091 0.279 RESID 57 (S): C 178.310 178.310 176.893 1.417 RESID 57 (S): CA 61.080 61.080 61.946 -0.866 RESID 57 (S): CB 62.530 62.530 62.541 -0.011 RESID 57 (S): H 8.470 8.470 8.160 0.310 RESID 58 (D): N 124.190 124.190 120.901 3.289 RESID 58 (D): HA 4.296 4.296 4.295 0.001 RESID 58 (D): C 177.400 177.400 177.319 0.081 RESID 58 (D): CA 57.180 57.180 56.688 0.492 RESID 58 (D): CB 40.100 40.100 40.407 -0.307 RESID 58 (D): H 7.930 7.930 7.834 0.096 RESID 59 (Y): N 115.510 115.510 115.782 -0.272 RESID 59 (Y): HA 4.670 4.670 4.598 0.072 RESID 59 (Y): C 174.700 174.700 175.275 -0.575 RESID 59 (Y): CA 58.250 58.250 56.864 1.386 RESID 59 (Y): CB 40.070 40.070 38.701 1.369 RESID 59 (Y): H 7.250 7.250 7.179 0.071 RESID 60 (N): N 115.900 115.900 117.924 -2.024 RESID 60 (N): HA 4.355 4.355 4.385 -0.030 RESID 60 (N): C 174.340 174.340 174.382 -0.042 RESID 60 (N): CA 54.120 54.120 53.921 0.199 RESID 60 (N): CB 37.410 37.410 37.876 -0.466 RESID 60 (N): H 8.150 8.150 8.000 0.150 RESID 61 (I): N 118.600 118.600 119.728 -1.128 RESID 61 (I): HA 3.393 3.393 3.743 -0.350 RESID 61 (I): C 174.610 174.610 175.183 -0.573 RESID 61 (I): CA 62.420 62.420 61.028 1.393 RESID 61 (I): CB 36.740 36.740 36.461 0.279 RESID 61 (I): H 7.250 7.250 8.003 -0.753 RESID 62 (Q): N 124.740 124.740 124.605 0.135 RESID 62 (Q): HA 4.506 4.506 4.799 -0.293 RESID 62 (Q): C 175.970 175.970 175.799 0.171 RESID 62 (Q): CA 53.660 53.660 53.676 -0.016 RESID 62 (Q): CB 31.650 31.650 32.684 -1.034 RESID 62 (Q): H 7.610 7.610 7.943 -0.333 RESID 63 (K): N 120.300 120.300 120.696 -0.396 RESID 63 (K): HA 4.001 4.001 4.066 -0.065 RESID 63 (K): C 175.810 175.810 176.811 -1.001 RESID 63 (K): CA 57.790 57.790 57.810 -0.020 RESID 63 (K): CB 32.650 32.650 32.219 0.431 RESID 63 (K): H 8.490 8.490 8.583 -0.093 RESID 64 (E): N 113.950 113.950 118.070 -4.120 RESID 64 (E): HA 3.465 3.465 3.887 -0.422 RESID 64 (E): C 175.250 175.250 176.460 -1.210 RESID 64 (E): CA 57.890 57.890 57.788 0.101 RESID 64 (E): CB 25.900 25.900 28.623 -2.723 RESID 64 (E): H 9.280 9.280 9.039 0.241 RESID 65 (S): N 114.730 114.730 114.983 -0.253 RESID 65 (S): HA 4.640 4.640 4.455 0.185 RESID 65 (S): C 172.160 172.160 173.715 -1.555 RESID 65 (S): CA 60.890 60.890 60.817 0.073 RESID 65 (S): CB 64.910 64.910 63.858 1.053 RESID 65 (S): H 7.670 7.670 7.648 0.022 RESID 66 (T): N 117.110 117.110 119.446 -2.336 RESID 66 (T): HA 5.270 5.270 5.187 0.083 RESID 66 (T): C 173.950 173.950 174.101 -0.151 RESID 66 (T): CA 62.340 62.340 61.959 0.381 RESID 66 (T): CB 70.080 70.080 69.842 0.238 RESID 66 (T): H 8.730 8.730 8.491 0.239 RESID 67 (L): N 127.110 127.110 127.800 -0.690 RESID 67 (L): HA 5.060 5.060 4.835 0.225 RESID 67 (L): C 175.770 175.770 175.408 0.362 RESID 67 (L): CA 53.900 53.900 54.126 -0.226 RESID 67 (L): CB 44.260 44.260 44.505 -0.245 RESID 67 (L): H 9.410 9.410 9.218 0.192 RESID 68 (H): N 118.380 118.380 123.060 -4.680 RESID 68 (H): HA 5.240 5.240 5.421 -0.181 RESID 68 (H): C 173.150 173.150 173.674 -0.524 RESID 68 (H): CA 55.000 55.000 53.592 1.408 RESID 68 (H): CB 30.530 30.530 30.925 -0.395 RESID 68 (H): H 9.230 9.230 9.164 0.066 RESID 69 (L): N 124.460 124.460 130.942 -6.482 RESID 69 (L): HA 5.190 5.190 5.033 0.157 RESID 69 (L): C 175.270 175.270 174.120 1.150 RESID 69 (L): CA 53.890 53.890 53.593 0.297 RESID 69 (L): CB 44.380 44.380 44.730 -0.350 RESID 69 (L): H 8.340 8.340 9.193 -0.853 RESID 70 (V): N 126.940 126.940 127.712 -0.772 RESID 70 (V): HA 4.350 4.350 4.417 -0.067 RESID 70 (V): C 174.000 174.000 174.579 -0.579 RESID 70 (V): CA 60.800 60.800 61.110 -0.310 RESID 70 (V): CB 34.910 34.910 34.532 0.378 RESID 70 (V): H 9.200 9.200 9.117 0.083 RESID 71 (L): N 123.130 123.130 124.542 -1.412 RESID 71 (L): HA 5.060 5.060 5.275 -0.215 RESID 71 (L): C 177.830 177.830 176.698 1.132 RESID 71 (L): CA 53.940 53.940 53.603 0.336 RESID 71 (L): CB 42.850 42.850 44.148 -1.298 RESID 71 (L): H 8.120 8.120 8.561 -0.441 RESID 72 (R): N 123.490 123.490 121.175 2.315 RESID 72 (R): HA 4.301 4.301 4.734 -0.433 RESID 72 (R): C 175.350 175.350 174.502 0.848 RESID 72 (R): CA 55.610 55.610 55.397 0.213 RESID 72 (R): CB 31.350 31.350 32.617 -1.266 RESID 72 (R): H 8.580 8.580 8.327 0.253 N HA C CA CB H RESID 3 (I): -1.421 -0.172 -0.861 0.526 0.593 -0.311 RESID 4 (F): -2.132 0.059 0.138 -0.539 -0.846 0.214 RESID 5 (V): -1.785 0.061 0.308 -0.970 -0.268 0.053 RESID 6 (K): -1.469 0.179 0.796 0.732 0.449 -0.605 RESID 7 (T): -2.916 0.248 -0.219 -1.479 0.564 -0.232 RESID 8 (L): 0.468 0.067 1.382 -0.651 0.527 0.243 RESID 9 (T): -2.419 0.132 -0.233 -0.512 0.451 0.027 RESID 10 (G): -2.618 ----- 0.556 0.378 ----- -0.553 RESID 11 (K): -0.526 0.156 0.083 -0.594 -0.040 -0.870 RESID 12 (T): -0.649 -0.046 -0.067 0.257 -0.013 0.310 RESID 13 (I): -0.860 0.032 -0.004 -0.449 -0.683 0.249 RESID 14 (T): -2.392 0.134 0.445 -1.160 -0.012 -0.017 RESID 15 (L): -1.471 -0.009 0.029 -0.947 0.544 -0.092 RESID 16 (E): -0.783 -0.462 0.218 -0.360 -1.816 -0.482 RESID 17 (V): -3.400 -0.434 -0.464 -0.741 0.488 0.327 RESID 18 (E): -2.042 0.241 0.317 -0.159 0.056 0.188 RESID 19 (P): ----- -0.287 -1.807 0.432 -0.240 ----- RESID 20 (S): -6.431 -0.078 0.335 -1.093 0.071 -0.994 RESID 21 (D): -0.467 -0.051 0.477 0.607 -0.887 0.456 RESID 22 (T): -3.212 0.206 0.670 -1.629 0.890 -0.336 RESID 23 (I): -0.256 -0.212 1.408 -0.298 -1.961 -0.451 RESID 24 (E): -0.434 0.024 0.118 -0.047 -1.184 1.168 RESID 25 (N): 2.275 0.048 0.568 -0.152 -0.146 0.184 RESID 26 (V): 0.960 -0.238 0.109 1.222 -0.293 -0.022 RESID 27 (K): -1.037 0.478 1.333 -0.532 1.603 0.114 RESID 28 (A): 1.916 -0.051 0.976 0.706 -0.866 -0.444 RESID 29 (K): 0.404 0.116 1.131 0.400 0.815 -0.116 RESID 30 (I): 0.544 -0.152 1.102 0.972 -1.167 -0.092 RESID 31 (Q): 3.069 -0.037 0.596 0.432 -0.691 0.430 RESID 32 (D): -0.211 -0.026 -0.841 0.301 -0.196 0.136 RESID 33 (K): -1.991 0.073 -0.033 -0.513 0.733 -0.236 RESID 34 (E): 0.039 0.150 0.880 -1.091 0.209 0.666 RESID 35 (G): -0.273 ----- -0.035 0.663 ----- -0.050 RESID 36 (I): -2.259 0.162 -0.450 -0.462 2.316 -1.482 RESID 37 (P): ----- 0.129 0.857 -0.361 0.394 ----- RESID 38 (P): ----- -0.077 -0.073 0.575 1.005 ----- RESID 39 (D): -1.962 0.008 -0.276 -0.778 -0.633 -0.214 RESID 40 (Q): 0.641 0.051 -0.559 0.213 0.821 -0.124 RESID 41 (Q): -2.102 -0.601 1.110 0.729 1.006 0.032 RESID 42 (R): -0.341 -0.217 -0.307 0.337 -1.762 -0.486 RESID 43 (L): -1.312 ----- -0.430 -0.969 1.856 0.016 RESID 44 (I): -0.416 0.139 1.820 -1.356 0.236 0.228 RESID 45 (F): -2.660 0.028 -0.114 1.361 0.832 0.208 RESID 46 (A): 1.563 -0.048 -0.298 0.039 0.011 0.115 RESID 47 (G): -4.170 ----- -0.107 -0.048 ----- -0.451 RESID 48 (K): 1.403 0.006 0.227 -0.296 -0.534 0.249 RESID 49 (Q): -2.287 0.142 0.180 -0.180 -0.051 0.105 RESID 50 (L): -2.567 0.041 0.589 0.098 -0.725 0.039 RESID 51 (E): -0.009 -0.021 -1.035 0.853 -0.363 -0.238 RESID 52 (D): -6.933 -0.097 0.086 0.090 0.127 -0.647 RESID 53 (G): 1.214 ----- 0.784 0.438 ----- 0.949 RESID 54 (R): -2.265 0.020 -0.125 -0.120 -0.322 -0.072 RESID 55 (T): -4.695 0.286 0.601 -1.296 1.522 -0.426 RESID 56 (L): -5.200 0.041 1.930 0.020 -0.918 -0.547 RESID 57 (S): -1.148 0.279 1.417 -0.866 -0.011 0.310 RESID 58 (D): 3.289 0.001 0.081 0.492 -0.307 0.096 RESID 59 (Y): -0.272 0.072 -0.575 1.386 1.369 0.071 RESID 60 (N): -2.024 -0.030 -0.042 0.199 -0.466 0.150 RESID 61 (I): -1.128 -0.350 -0.573 1.393 0.279 -0.753 RESID 62 (Q): 0.135 -0.293 0.171 -0.016 -1.034 -0.333 RESID 63 (K): -0.396 -0.065 -1.001 -0.020 0.431 -0.093 RESID 64 (E): -4.120 -0.422 -1.210 0.101 -2.723 0.241 RESID 65 (S): -0.253 0.185 -1.555 0.073 1.053 0.022 RESID 66 (T): -2.336 0.083 -0.151 0.381 0.238 0.239 RESID 67 (L): -0.690 0.225 0.362 -0.226 -0.245 0.192 RESID 68 (H): -4.680 -0.181 -0.524 1.408 -0.395 0.066 RESID 69 (L): -6.482 0.157 1.150 0.297 -0.350 -0.853 RESID 70 (V): -0.772 -0.067 -0.579 -0.310 0.378 0.083 RESID 71 (L): -1.412 -0.215 1.132 0.336 -1.298 -0.441 RESID 72 (R): 2.315 -0.433 0.848 0.213 -1.266 0.253 DATA CS_STAT_INFO N RMS: 2.493 ppm Count: 68 Average Difference: 1.208 +/- 2.197 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 74 Average Difference: -0.021 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.771 ppm Count: 71 Average Difference: -0.186 +/- 0.753 ppm DATA CS_STAT_INFO CA RMS: 0.708 ppm Count: 71 Average Difference: 0.031 +/- 0.712 ppm DATA CS_STAT_INFO CB RMS: 0.913 ppm Count: 67 Average Difference: 0.042 +/- 0.919 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 68 Average Difference: 0.059 +/- 0.439 ppm ############################################################################ For conformer 209: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 123.356 -0.136 RESID 2 (Q): HA 5.249 5.249 5.404 -0.155 RESID 2 (Q): C 175.920 175.920 175.051 0.869 RESID 2 (Q): CA 55.080 55.080 54.424 0.656 RESID 2 (Q): CB 30.760 30.760 30.513 0.247 RESID 2 (Q): H 8.900 8.900 8.423 0.477 RESID 3 (I): N 115.340 115.340 118.492 -3.152 RESID 3 (I): HA 4.213 4.213 4.731 -0.518 RESID 3 (I): C 172.450 172.450 173.232 -0.782 RESID 3 (I): CA 59.570 59.570 58.880 0.690 RESID 3 (I): CB 42.210 42.210 42.080 0.130 RESID 3 (I): H 8.320 8.320 8.214 0.106 RESID 4 (F): N 118.110 118.110 119.133 -1.023 RESID 4 (F): HA 5.630 5.630 5.600 0.030 RESID 4 (F): C 175.320 175.320 175.450 -0.130 RESID 4 (F): CA 55.210 55.210 55.588 -0.378 RESID 4 (F): CB 41.480 41.480 41.982 -0.502 RESID 4 (F): H 8.610 8.610 8.848 -0.238 RESID 5 (V): N 121.000 121.000 121.351 -0.351 RESID 5 (V): HA 4.725 4.725 4.752 -0.027 RESID 5 (V): C 174.870 174.870 174.257 0.613 RESID 5 (V): CA 60.620 60.620 61.436 -0.816 RESID 5 (V): CB 34.230 34.230 34.368 -0.138 RESID 5 (V): H 9.300 9.300 9.332 -0.032 RESID 6 (K): N 127.520 127.520 129.332 -1.812 RESID 6 (K): HA 5.367 5.367 5.446 -0.079 RESID 6 (K): C 177.140 177.140 175.661 1.479 RESID 6 (K): CA 54.520 54.520 54.316 0.203 RESID 6 (K): CB 35.050 35.050 36.093 -1.043 RESID 6 (K): H 8.820 8.820 9.389 -0.569 RESID 7 (T): N 115.400 115.400 121.560 -6.160 RESID 7 (T): HA 4.970 4.970 5.015 -0.045 RESID 7 (T): C 176.910 176.910 175.555 1.355 RESID 7 (T): CA 60.470 60.470 61.565 -1.095 RESID 7 (T): CB 70.630 70.630 70.778 -0.148 RESID 7 (T): H 8.730 8.730 9.148 -0.418 RESID 8 (L): N 121.330 121.330 123.629 -2.299 RESID 8 (L): HA 4.310 4.310 4.199 0.111 RESID 8 (L): C 178.800 178.800 177.127 1.673 RESID 8 (L): CA 57.580 57.580 57.581 -0.001 RESID 8 (L): CB 41.970 41.970 42.426 -0.456 RESID 8 (L): H 9.100 9.100 8.566 0.534 RESID 9 (T): N 105.590 105.590 106.627 -1.037 RESID 9 (T): HA 4.428 4.428 4.398 0.030 RESID 9 (T): C 175.520 175.520 175.583 -0.063 RESID 9 (T): CA 61.400 61.400 61.560 -0.160 RESID 9 (T): CB 69.140 69.140 68.386 0.754 RESID 9 (T): H 7.630 7.630 7.677 -0.047 RESID 10 (G): N 108.890 108.890 111.141 -2.251 RESID 10 (G): C 174.070 174.070 173.422 0.648 RESID 10 (G): CA 45.460 45.460 45.151 0.309 RESID 10 (G): H 7.810 7.810 8.166 -0.356 RESID 11 (K): N 121.600 121.600 120.355 1.245 RESID 11 (K): HA 4.361 4.361 4.710 -0.349 RESID 11 (K): C 175.940 175.940 175.091 0.849 RESID 11 (K): CA 56.280 56.280 54.872 1.408 RESID 11 (K): CB 33.200 33.200 34.594 -1.394 RESID 11 (K): H 7.280 7.280 7.527 -0.247 RESID 12 (T): N 120.440 120.440 120.357 0.083 RESID 12 (T): HA 5.046 5.046 5.364 -0.318 RESID 12 (T): C 174.320 174.320 173.915 0.405 RESID 12 (T): CA 62.390 62.390 61.411 0.979 RESID 12 (T): CB 69.910 69.910 70.764 -0.854 RESID 12 (T): H 8.650 8.650 8.367 0.283 RESID 13 (I): N 127.110 127.110 122.071 5.039 RESID 13 (I): HA 4.544 4.544 4.904 -0.360 RESID 13 (I): C 175.220 175.220 174.195 1.025 RESID 13 (I): CA 59.980 59.980 59.161 0.819 RESID 13 (I): CB 40.950 40.950 41.559 -0.609 RESID 13 (I): H 9.450 9.450 9.275 0.175 RESID 14 (T): N 121.520 121.520 119.478 2.042 RESID 14 (T): HA 4.964 4.964 5.165 -0.201 RESID 14 (T): C 173.790 173.790 173.715 0.075 RESID 14 (T): CA 61.940 61.940 60.485 1.455 RESID 14 (T): CB 69.650 69.650 69.891 -0.241 RESID 14 (T): H 8.710 8.710 8.410 0.300 RESID 15 (L): N 124.800 124.800 126.509 -1.709 RESID 15 (L): HA 4.780 4.780 4.755 0.025 RESID 15 (L): C 174.670 174.670 174.875 -0.205 RESID 15 (L): CA 52.830 52.830 53.279 -0.449 RESID 15 (L): CB 47.070 47.070 46.165 0.905 RESID 15 (L): H 8.710 8.710 8.818 -0.108 RESID 16 (E): N 122.160 122.160 123.572 -1.412 RESID 16 (E): HA 4.917 4.917 5.267 -0.350 RESID 16 (E): C 175.860 175.860 175.102 0.758 RESID 16 (E): CA 54.820 54.820 54.892 -0.072 RESID 16 (E): CB 29.450 29.450 30.747 -1.297 RESID 16 (E): H 8.140 8.140 8.340 -0.200 RESID 17 (V): N 117.210 117.210 121.422 -4.212 RESID 17 (V): HA 4.714 4.714 4.607 0.107 RESID 17 (V): C 174.160 174.160 174.437 -0.277 RESID 17 (V): CA 58.430 58.430 59.083 -0.653 RESID 17 (V): CB 36.400 36.400 35.624 0.776 RESID 17 (V): H 8.900 8.900 8.678 0.222 RESID 18 (E): N 118.990 118.990 121.414 -2.424 RESID 18 (E): HA 5.079 5.079 4.753 0.326 RESID 18 (E): C 176.160 176.160 176.005 0.155 RESID 18 (E): CA 52.720 52.720 52.591 0.129 RESID 18 (E): CB 30.310 30.310 30.913 -0.604 RESID 18 (E): H 8.640 8.640 8.385 0.255 RESID 19 (P): HA 4.141 4.141 4.452 -0.311 RESID 19 (P): C 175.310 175.310 177.761 -2.451 RESID 19 (P): CA 65.470 65.470 64.574 0.896 RESID 19 (P): CB 31.950 31.950 32.144 -0.194 RESID 20 (S): N 103.400 103.400 113.542 -10.142 RESID 20 (S): HA 4.370 4.370 4.341 0.029 RESID 20 (S): C 174.660 174.660 174.591 0.069 RESID 20 (S): CA 57.400 57.400 59.234 -1.835 RESID 20 (S): CB 63.370 63.370 62.955 0.415 RESID 20 (S): H 7.040 7.040 8.311 -1.271 RESID 21 (D): N 123.480 123.480 122.195 1.285 RESID 21 (D): HA 4.695 4.695 4.805 -0.110 RESID 21 (D): C 176.360 176.360 175.182 1.178 RESID 21 (D): CA 55.700 55.700 53.359 2.341 RESID 21 (D): CB 40.800 40.800 42.125 -1.325 RESID 21 (D): H 8.030 8.030 7.579 0.451 RESID 22 (T): N 108.800 108.800 111.439 -2.639 RESID 22 (T): HA 4.920 4.920 4.916 0.004 RESID 22 (T): C 176.750 176.750 176.246 0.504 RESID 22 (T): CA 59.690 59.690 61.759 -2.069 RESID 22 (T): CB 71.200 71.200 71.103 0.097 RESID 22 (T): H 7.900 7.900 8.171 -0.271 RESID 23 (I): N 121.190 121.190 122.067 -0.877 RESID 23 (I): HA 3.657 3.657 3.942 -0.285 RESID 23 (I): C 179.040 179.040 177.775 1.265 RESID 23 (I): CA 62.260 62.260 62.106 0.153 RESID 23 (I): CB 34.350 34.350 36.353 -2.003 RESID 23 (I): H 8.560 8.560 9.063 -0.503 RESID 24 (E): N 120.830 120.830 122.518 -1.688 RESID 24 (E): HA 3.917 3.917 3.925 -0.008 RESID 24 (E): C 178.640 178.640 178.504 0.136 RESID 24 (E): CA 60.220 60.220 60.012 0.208 RESID 24 (E): CB 28.280 28.280 29.444 -1.163 RESID 24 (E): H 9.760 9.760 8.439 1.321 RESID 25 (N): N 120.570 120.570 117.812 2.758 RESID 25 (N): HA 4.525 4.525 4.481 0.044 RESID 25 (N): C 178.380 178.380 178.150 0.230 RESID 25 (N): CA 56.060 56.060 55.883 0.177 RESID 25 (N): CB 38.450 38.450 38.078 0.372 RESID 25 (N): H 7.920 7.920 7.762 0.158 RESID 26 (V): N 121.710 121.710 121.283 0.427 RESID 26 (V): HA 3.397 3.397 3.548 -0.151 RESID 26 (V): C 177.950 177.950 177.403 0.547 RESID 26 (V): CA 67.660 67.660 67.385 0.275 RESID 26 (V): CB 30.840 30.840 31.685 -0.845 RESID 26 (V): H 8.070 8.070 7.972 0.098 RESID 27 (K): N 118.860 118.860 119.708 -0.848 RESID 27 (K): HA 4.580 4.580 4.150 0.430 RESID 27 (K): C 180.550 180.550 179.022 1.528 RESID 27 (K): CA 59.250 59.250 59.567 -0.317 RESID 27 (K): CB 33.730 33.730 32.230 1.500 RESID 27 (K): H 8.560 8.560 8.146 0.414 RESID 28 (A): N 123.440 123.440 121.899 1.541 RESID 28 (A): HA 4.160 4.160 4.031 0.129 RESID 28 (A): C 180.300 180.300 178.994 1.306 RESID 28 (A): CA 55.370 55.370 54.907 0.463 RESID 28 (A): CB 17.710 17.710 18.297 -0.587 RESID 28 (A): H 8.060 8.060 8.512 -0.452 RESID 29 (K): N 119.940 119.940 120.044 -0.104 RESID 29 (K): HA 4.207 4.207 4.040 0.167 RESID 29 (K): C 180.320 180.320 178.910 1.410 RESID 29 (K): CA 59.650 59.650 58.739 0.911 RESID 29 (K): CB 33.290 33.290 32.057 1.233 RESID 29 (K): H 7.850 7.850 7.778 0.072 RESID 30 (I): N 121.080 121.080 119.702 1.378 RESID 30 (I): HA 3.507 3.507 3.625 -0.118 RESID 30 (I): C 178.310 178.310 177.601 0.709 RESID 30 (I): CA 66.150 66.150 65.124 1.026 RESID 30 (I): CB 36.800 36.800 37.692 -0.892 RESID 30 (I): H 8.280 8.280 8.191 0.089 RESID 31 (Q): N 123.490 123.490 121.164 2.326 RESID 31 (Q): HA 3.829 3.829 4.081 -0.252 RESID 31 (Q): C 178.890 178.890 178.040 0.850 RESID 31 (Q): CA 60.000 60.000 59.099 0.901 RESID 31 (Q): CB 27.720 27.720 28.599 -0.879 RESID 31 (Q): H 8.580 8.580 7.929 0.651 RESID 32 (D): N 119.360 119.360 118.578 0.782 RESID 32 (D): HA 4.354 4.354 4.425 -0.071 RESID 32 (D): C 177.250 177.250 178.222 -0.972 RESID 32 (D): CA 57.190 57.190 56.628 0.562 RESID 32 (D): CB 40.580 40.580 40.919 -0.339 RESID 32 (D): H 8.010 8.010 7.894 0.116 RESID 33 (K): N 115.130 115.130 118.351 -3.221 RESID 33 (K): HA 4.337 4.337 4.288 0.049 RESID 33 (K): C 177.870 177.870 178.133 -0.263 RESID 33 (K): CA 58.050 58.050 58.289 -0.239 RESID 33 (K): CB 34.170 34.170 33.573 0.597 RESID 33 (K): H 7.430 7.430 7.558 -0.128 RESID 34 (E): N 113.870 113.870 114.628 -0.758 RESID 34 (E): HA 4.625 4.625 4.487 0.138 RESID 34 (E): C 177.840 177.840 176.731 1.109 RESID 34 (E): CA 55.170 55.170 55.645 -0.475 RESID 34 (E): CB 32.660 32.660 31.407 1.253 RESID 34 (E): H 8.740 8.740 8.168 0.572 RESID 35 (G): N 108.650 108.650 108.846 -0.196 RESID 35 (G): C 173.960 173.960 174.530 -0.570 RESID 35 (G): CA 46.080 46.080 45.921 0.159 RESID 35 (G): H 8.530 8.530 7.814 0.716 RESID 36 (I): N 119.880 119.880 121.535 -1.655 RESID 36 (I): HA 4.445 4.445 4.420 0.025 RESID 36 (I): C 173.590 173.590 174.020 -0.430 RESID 36 (I): CA 57.750 57.750 57.909 -0.159 RESID 36 (I): CB 40.580 40.580 38.883 1.697 RESID 36 (I): H 6.150 6.150 7.465 -1.315 RESID 37 (P): HA 4.634 4.634 4.849 -0.215 RESID 37 (P): C 176.940 176.940 175.931 1.009 RESID 37 (P): CA 61.660 61.660 60.948 0.712 RESID 37 (P): CB 31.850 31.850 31.213 0.637 RESID 38 (P): HA 4.117 4.117 4.195 -0.078 RESID 38 (P): C 178.320 178.320 177.673 0.647 RESID 38 (P): CA 66.260 66.260 65.243 1.017 RESID 38 (P): CB 32.890 32.890 31.654 1.236 RESID 39 (D): N 113.380 113.380 117.206 -3.826 RESID 39 (D): HA 4.430 4.430 4.330 0.100 RESID 39 (D): C 177.090 177.090 177.424 -0.334 RESID 39 (D): CA 55.640 55.640 56.926 -1.286 RESID 39 (D): CB 39.540 39.540 40.456 -0.916 RESID 39 (D): H 8.550 8.550 8.544 0.006 RESID 40 (Q): N 116.780 116.780 118.551 -1.771 RESID 40 (Q): HA 4.464 4.464 4.211 0.253 RESID 40 (Q): C 175.380 175.380 175.899 -0.519 RESID 40 (Q): CA 55.640 55.640 56.894 -1.254 RESID 40 (Q): CB 30.140 30.140 29.640 0.500 RESID 40 (Q): H 7.820 7.820 8.158 -0.338 RESID 41 (Q): N 117.720 117.720 118.778 -1.058 RESID 41 (Q): HA 4.244 4.244 4.609 -0.365 RESID 41 (Q): C 176.300 176.300 175.862 0.438 RESID 41 (Q): CA 56.470 56.470 56.377 0.093 RESID 41 (Q): CB 31.650 31.650 29.361 2.289 RESID 41 (Q): H 7.480 7.480 7.458 0.022 RESID 42 (R): N 122.680 122.680 124.952 -2.272 RESID 42 (R): HA 4.500 4.500 4.622 -0.122 RESID 42 (R): C 174.050 174.050 174.357 -0.307 RESID 42 (R): CA 55.050 55.050 54.436 0.614 RESID 42 (R): CB 31.750 31.750 32.297 -0.547 RESID 42 (R): H 8.530 8.530 9.027 -0.497 RESID 43 (L): N 124.040 124.040 126.706 -2.666 RESID 43 (L): C 175.290 175.290 176.279 -0.989 RESID 43 (L): CA 52.980 52.980 54.683 -1.703 RESID 43 (L): CB 45.790 45.790 43.082 2.708 RESID 43 (L): H 8.820 8.820 8.671 0.149 RESID 44 (I): N 121.920 121.920 122.405 -0.485 RESID 44 (I): HA 4.992 4.992 4.676 0.316 RESID 44 (I): C 176.060 176.060 173.968 2.092 RESID 44 (I): CA 58.980 58.980 60.382 -1.402 RESID 44 (I): CB 41.420 41.420 41.725 -0.305 RESID 44 (I): H 9.030 9.030 8.960 0.070 RESID 45 (F): N 125.390 125.390 127.231 -1.841 RESID 45 (F): HA 5.045 5.045 5.066 -0.021 RESID 45 (F): C 174.470 174.470 174.725 -0.255 RESID 45 (F): CA 57.020 57.020 55.874 1.146 RESID 45 (F): CB 43.760 43.760 42.514 1.246 RESID 45 (F): H 8.830 8.830 9.227 -0.397 RESID 46 (A): N 132.200 132.200 130.474 1.726 RESID 46 (A): HA 3.690 3.690 3.783 -0.093 RESID 46 (A): C 177.290 177.290 177.554 -0.264 RESID 46 (A): CA 52.540 52.540 52.828 -0.288 RESID 46 (A): CB 16.570 16.570 16.669 -0.099 RESID 46 (A): H 8.810 8.810 9.029 -0.219 RESID 47 (G): N 102.340 102.340 104.326 -1.986 RESID 47 (G): C 173.810 173.810 174.352 -0.542 RESID 47 (G): CA 45.350 45.350 45.275 0.075 RESID 47 (G): H 8.130 8.130 8.603 -0.473 RESID 48 (K): N 121.570 121.570 121.131 0.439 RESID 48 (K): HA 4.622 4.622 4.567 0.055 RESID 48 (K): C 174.700 174.700 175.401 -0.701 RESID 48 (K): CA 54.550 54.550 54.970 -0.420 RESID 48 (K): CB 34.530 34.530 34.075 0.455 RESID 48 (K): H 7.980 7.980 8.273 -0.293 RESID 49 (Q): N 122.410 122.410 124.824 -2.414 RESID 49 (Q): HA 4.560 4.560 4.490 0.070 RESID 49 (Q): C 175.670 175.670 175.508 0.162 RESID 49 (Q): CA 55.740 55.740 55.692 0.048 RESID 49 (Q): CB 29.000 29.000 29.372 -0.372 RESID 49 (Q): H 8.600 8.600 8.573 0.027 RESID 50 (L): N 125.520 125.520 128.197 -2.677 RESID 50 (L): HA 4.090 4.090 3.916 0.174 RESID 50 (L): C 176.660 176.660 175.715 0.945 RESID 50 (L): CA 54.240 54.240 54.315 -0.075 RESID 50 (L): CB 41.570 41.570 42.249 -0.679 RESID 50 (L): H 8.530 8.530 8.045 0.485 RESID 51 (E): N 122.940 122.940 121.822 1.118 RESID 51 (E): HA 4.488 4.488 4.557 -0.069 RESID 51 (E): C 175.870 175.870 176.914 -1.044 RESID 51 (E): CA 55.960 55.960 54.673 1.287 RESID 51 (E): CB 31.570 31.570 33.068 -1.498 RESID 51 (E): H 8.400 8.400 8.181 0.219 RESID 52 (D): N 120.030 120.030 128.180 -8.150 RESID 52 (D): HA 4.359 4.359 4.295 0.064 RESID 52 (D): C 177.330 177.330 177.792 -0.462 RESID 52 (D): CA 56.960 56.960 58.403 -1.443 RESID 52 (D): CB 40.850 40.850 40.915 -0.065 RESID 52 (D): H 8.160 8.160 8.969 -0.809 RESID 53 (G): N 106.660 106.660 105.010 1.650 RESID 53 (G): C 174.870 174.870 174.220 0.650 RESID 53 (G): CA 45.170 45.170 44.813 0.357 RESID 53 (G): H 9.390 9.390 8.020 1.370 RESID 54 (R): N 119.050 119.050 120.392 -1.342 RESID 54 (R): HA 4.695 4.695 4.646 0.049 RESID 54 (R): C 175.350 175.350 175.323 0.027 RESID 54 (R): CA 54.390 54.390 54.548 -0.158 RESID 54 (R): CB 32.650 32.650 33.121 -0.471 RESID 54 (R): H 7.460 7.460 7.591 -0.131 RESID 55 (T): N 108.400 108.400 111.194 -2.794 RESID 55 (T): HA 5.240 5.240 4.910 0.330 RESID 55 (T): C 176.560 176.560 176.118 0.442 RESID 55 (T): CA 59.690 59.690 60.072 -0.382 RESID 55 (T): CB 72.260 72.260 70.998 1.262 RESID 55 (T): H 8.730 8.730 8.692 0.038 RESID 56 (L): N 117.920 117.920 121.657 -3.737 RESID 56 (L): HA 4.060 4.060 3.919 0.141 RESID 56 (L): C 180.810 180.810 179.006 1.804 RESID 56 (L): CA 58.710 58.710 58.590 0.120 RESID 56 (L): CB 40.370 40.370 41.436 -1.066 RESID 56 (L): H 8.140 8.140 8.805 -0.665 RESID 57 (S): N 113.330 113.330 113.521 -0.191 RESID 57 (S): HA 4.370 4.370 4.234 0.136 RESID 57 (S): C 178.310 178.310 175.794 2.516 RESID 57 (S): CA 61.080 61.080 61.604 -0.524 RESID 57 (S): CB 62.530 62.530 62.743 -0.214 RESID 57 (S): H 8.470 8.470 8.241 0.229 RESID 58 (D): N 124.190 124.190 121.444 2.746 RESID 58 (D): HA 4.296 4.296 4.386 -0.089 RESID 58 (D): C 177.400 177.400 177.392 0.008 RESID 58 (D): CA 57.180 57.180 56.530 0.650 RESID 58 (D): CB 40.100 40.100 40.626 -0.526 RESID 58 (D): H 7.930 7.930 7.627 0.303 RESID 59 (Y): N 115.510 115.510 116.301 -0.791 RESID 59 (Y): HA 4.670 4.670 4.589 0.081 RESID 59 (Y): C 174.700 174.700 174.878 -0.178 RESID 59 (Y): CA 58.250 58.250 57.340 0.910 RESID 59 (Y): CB 40.070 40.070 38.891 1.179 RESID 59 (Y): H 7.250 7.250 7.372 -0.122 RESID 60 (N): N 115.900 115.900 117.377 -1.477 RESID 60 (N): HA 4.355 4.355 4.395 -0.040 RESID 60 (N): C 174.340 174.340 174.898 -0.558 RESID 60 (N): CA 54.120 54.120 53.897 0.223 RESID 60 (N): CB 37.410 37.410 37.243 0.167 RESID 60 (N): H 8.150 8.150 7.442 0.708 RESID 61 (I): N 118.600 118.600 120.810 -2.210 RESID 61 (I): HA 3.393 3.393 3.941 -0.548 RESID 61 (I): C 174.610 174.610 175.356 -0.746 RESID 61 (I): CA 62.420 62.420 62.185 0.234 RESID 61 (I): CB 36.740 36.740 38.075 -1.335 RESID 61 (I): H 7.250 7.250 7.950 -0.700 RESID 62 (Q): N 124.740 124.740 124.441 0.299 RESID 62 (Q): HA 4.506 4.506 4.545 -0.039 RESID 62 (Q): C 175.970 175.970 174.495 1.475 RESID 62 (Q): CA 53.660 53.660 53.139 0.521 RESID 62 (Q): CB 31.650 31.650 31.946 -0.296 RESID 62 (Q): H 7.610 7.610 8.253 -0.643 RESID 63 (K): N 120.300 120.300 122.281 -1.981 RESID 63 (K): HA 4.001 4.001 3.926 0.075 RESID 63 (K): C 175.810 175.810 177.079 -1.269 RESID 63 (K): CA 57.790 57.790 58.431 -0.641 RESID 63 (K): CB 32.650 32.650 32.293 0.357 RESID 63 (K): H 8.490 8.490 8.556 -0.066 RESID 64 (E): N 113.950 113.950 120.883 -6.933 RESID 64 (E): HA 3.465 3.465 3.744 -0.280 RESID 64 (E): C 175.250 175.250 175.562 -0.312 RESID 64 (E): CA 57.890 57.890 57.913 -0.023 RESID 64 (E): CB 25.900 25.900 28.987 -3.087 RESID 64 (E): H 9.280 9.280 8.762 0.518 RESID 65 (S): N 114.730 114.730 114.153 0.577 RESID 65 (S): HA 4.640 4.640 4.678 -0.038 RESID 65 (S): C 172.160 172.160 174.261 -2.101 RESID 65 (S): CA 60.890 60.890 59.123 1.767 RESID 65 (S): CB 64.910 64.910 64.736 0.174 RESID 65 (S): H 7.670 7.670 7.701 -0.031 RESID 66 (T): N 117.110 117.110 119.692 -2.582 RESID 66 (T): HA 5.270 5.270 5.290 -0.020 RESID 66 (T): C 173.950 173.950 174.390 -0.440 RESID 66 (T): CA 62.340 62.340 62.509 -0.169 RESID 66 (T): CB 70.080 70.080 70.531 -0.451 RESID 66 (T): H 8.730 8.730 8.574 0.156 RESID 67 (L): N 127.110 127.110 127.102 0.008 RESID 67 (L): HA 5.060 5.060 4.754 0.306 RESID 67 (L): C 175.770 175.770 175.113 0.657 RESID 67 (L): CA 53.900 53.900 53.574 0.326 RESID 67 (L): CB 44.260 44.260 44.489 -0.230 RESID 67 (L): H 9.410 9.410 9.253 0.157 RESID 68 (H): N 118.380 118.380 122.450 -4.070 RESID 68 (H): HA 5.240 5.240 5.419 -0.179 RESID 68 (H): C 173.150 173.150 173.736 -0.586 RESID 68 (H): CA 55.000 55.000 53.990 1.010 RESID 68 (H): CB 30.530 30.530 31.705 -1.175 RESID 68 (H): H 9.230 9.230 8.913 0.317 RESID 69 (L): N 124.460 124.460 130.256 -5.796 RESID 69 (L): HA 5.190 5.190 4.567 0.623 RESID 69 (L): C 175.270 175.270 173.942 1.328 RESID 69 (L): CA 53.890 53.890 53.447 0.443 RESID 69 (L): CB 44.380 44.380 44.637 -0.257 RESID 69 (L): H 8.340 8.340 8.891 -0.551 RESID 70 (V): N 126.940 126.940 126.828 0.112 RESID 70 (V): HA 4.350 4.350 4.239 0.111 RESID 70 (V): C 174.000 174.000 174.880 -0.880 RESID 70 (V): CA 60.800 60.800 60.895 -0.095 RESID 70 (V): CB 34.910 34.910 32.973 1.937 RESID 70 (V): H 9.200 9.200 8.631 0.569 RESID 71 (L): N 123.130 123.130 125.996 -2.866 RESID 71 (L): HA 5.060 5.060 4.770 0.290 RESID 71 (L): C 177.830 177.830 176.846 0.984 RESID 71 (L): CA 53.940 53.940 53.971 -0.031 RESID 71 (L): CB 42.850 42.850 42.944 -0.094 RESID 71 (L): H 8.120 8.120 8.438 -0.318 RESID 72 (R): N 123.490 123.490 123.903 -0.413 RESID 72 (R): HA 4.301 4.301 4.297 0.004 RESID 72 (R): C 175.350 175.350 175.360 -0.010 RESID 72 (R): CA 55.610 55.610 55.869 -0.259 RESID 72 (R): CB 31.350 31.350 31.075 0.275 RESID 72 (R): H 8.580 8.580 8.633 -0.053 N HA C CA CB H RESID 3 (I): -3.152 -0.518 -0.782 0.690 0.130 0.106 RESID 4 (F): -1.023 0.030 -0.130 -0.378 -0.502 -0.238 RESID 5 (V): -0.351 -0.027 0.613 -0.816 -0.138 -0.032 RESID 6 (K): -1.812 -0.079 1.479 0.203 -1.043 -0.569 RESID 7 (T): -6.160 -0.045 1.355 -1.095 -0.148 -0.418 RESID 8 (L): -2.299 0.111 1.673 -0.001 -0.456 0.534 RESID 9 (T): -1.037 0.030 -0.063 -0.160 0.754 -0.047 RESID 10 (G): -2.251 ----- 0.648 0.309 ----- -0.356 RESID 11 (K): 1.245 -0.349 0.849 1.408 -1.394 -0.247 RESID 12 (T): 0.083 -0.318 0.405 0.979 -0.854 0.283 RESID 13 (I): 5.039 -0.360 1.025 0.819 -0.609 0.175 RESID 14 (T): 2.042 -0.201 0.075 1.455 -0.241 0.300 RESID 15 (L): -1.709 0.025 -0.205 -0.449 0.905 -0.108 RESID 16 (E): -1.412 -0.350 0.758 -0.072 -1.297 -0.200 RESID 17 (V): -4.212 0.107 -0.277 -0.653 0.776 0.222 RESID 18 (E): -2.424 0.326 0.155 0.129 -0.604 0.255 RESID 19 (P): ----- -0.311 -2.451 0.896 -0.194 ----- RESID 20 (S): -10.142 0.029 0.069 -1.835 0.415 -1.271 RESID 21 (D): 1.285 -0.110 1.178 2.341 -1.325 0.451 RESID 22 (T): -2.639 0.004 0.504 -2.069 0.097 -0.271 RESID 23 (I): -0.877 -0.285 1.265 0.153 -2.003 -0.503 RESID 24 (E): -1.688 -0.008 0.136 0.208 -1.163 1.321 RESID 25 (N): 2.758 0.044 0.230 0.177 0.372 0.158 RESID 26 (V): 0.427 -0.151 0.547 0.275 -0.845 0.098 RESID 27 (K): -0.848 0.430 1.528 -0.317 1.500 0.414 RESID 28 (A): 1.541 0.129 1.306 0.463 -0.587 -0.452 RESID 29 (K): -0.104 0.167 1.410 0.911 1.233 0.072 RESID 30 (I): 1.378 -0.118 0.709 1.026 -0.892 0.089 RESID 31 (Q): 2.326 -0.252 0.850 0.901 -0.879 0.651 RESID 32 (D): 0.782 -0.071 -0.972 0.562 -0.339 0.116 RESID 33 (K): -3.221 0.049 -0.263 -0.239 0.597 -0.128 RESID 34 (E): -0.758 0.138 1.109 -0.475 1.253 0.572 RESID 35 (G): -0.196 ----- -0.570 0.159 ----- 0.716 RESID 36 (I): -1.655 0.025 -0.430 -0.159 1.697 -1.315 RESID 37 (P): ----- -0.215 1.009 0.712 0.637 ----- RESID 38 (P): ----- -0.078 0.647 1.017 1.236 ----- RESID 39 (D): -3.826 0.100 -0.334 -1.286 -0.916 0.006 RESID 40 (Q): -1.771 0.253 -0.519 -1.254 0.500 -0.338 RESID 41 (Q): -1.058 -0.365 0.438 0.093 2.289 0.022 RESID 42 (R): -2.272 -0.122 -0.307 0.614 -0.547 -0.497 RESID 43 (L): -2.666 ----- -0.989 -1.703 2.708 0.149 RESID 44 (I): -0.485 0.316 2.092 -1.402 -0.305 0.070 RESID 45 (F): -1.841 -0.021 -0.255 1.146 1.246 -0.397 RESID 46 (A): 1.726 -0.093 -0.264 -0.288 -0.099 -0.219 RESID 47 (G): -1.986 ----- -0.542 0.075 ----- -0.473 RESID 48 (K): 0.439 0.055 -0.701 -0.420 0.455 -0.293 RESID 49 (Q): -2.414 0.070 0.162 0.048 -0.372 0.027 RESID 50 (L): -2.677 0.174 0.945 -0.075 -0.679 0.485 RESID 51 (E): 1.118 -0.069 -1.044 1.287 -1.498 0.219 RESID 52 (D): -8.150 0.064 -0.462 -1.443 -0.065 -0.809 RESID 53 (G): 1.650 ----- 0.650 0.357 ----- 1.370 RESID 54 (R): -1.342 0.049 0.027 -0.158 -0.471 -0.131 RESID 55 (T): -2.794 0.330 0.442 -0.382 1.262 0.038 RESID 56 (L): -3.737 0.141 1.804 0.120 -1.066 -0.665 RESID 57 (S): -0.191 0.136 2.516 -0.524 -0.214 0.229 RESID 58 (D): 2.746 -0.089 0.008 0.650 -0.526 0.303 RESID 59 (Y): -0.791 0.081 -0.178 0.910 1.179 -0.122 RESID 60 (N): -1.477 -0.040 -0.558 0.223 0.167 0.708 RESID 61 (I): -2.210 -0.548 -0.746 0.234 -1.335 -0.700 RESID 62 (Q): 0.299 -0.039 1.475 0.521 -0.296 -0.643 RESID 63 (K): -1.981 0.075 -1.269 -0.641 0.357 -0.066 RESID 64 (E): -6.933 -0.280 -0.312 -0.023 -3.087 0.518 RESID 65 (S): 0.577 -0.038 -2.101 1.767 0.174 -0.031 RESID 66 (T): -2.582 -0.020 -0.440 -0.169 -0.451 0.156 RESID 67 (L): 0.008 0.306 0.657 0.326 -0.230 0.157 RESID 68 (H): -4.070 -0.179 -0.586 1.010 -1.175 0.317 RESID 69 (L): -5.796 0.623 1.328 0.443 -0.257 -0.551 RESID 70 (V): 0.112 0.111 -0.880 -0.095 1.937 0.569 RESID 71 (L): -2.866 0.290 0.984 -0.031 -0.094 -0.318 RESID 72 (R): -0.413 0.004 -0.010 -0.259 0.275 -0.053 DATA CS_STAT_INFO N RMS: 2.851 ppm Count: 68 Average Difference: 1.307 +/- 2.553 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 74 Average Difference: -0.017 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 71 Average Difference: -0.244 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 0.837 ppm Count: 71 Average Difference: -0.104 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 1.022 ppm Count: 67 Average Difference: 0.072 +/- 1.027 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 68 Average Difference: 0.002 +/- 0.487 ppm ############################################################################ For conformer 210: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.755 2.465 RESID 2 (Q): HA 5.249 5.249 5.348 -0.099 RESID 2 (Q): C 175.920 175.920 175.616 0.304 RESID 2 (Q): CA 55.080 55.080 54.755 0.325 RESID 2 (Q): CB 30.760 30.760 30.308 0.452 RESID 2 (Q): H 8.900 8.900 8.386 0.514 RESID 3 (I): N 115.340 115.340 117.070 -1.730 RESID 3 (I): HA 4.213 4.213 4.618 -0.405 RESID 3 (I): C 172.450 172.450 173.978 -1.528 RESID 3 (I): CA 59.570 59.570 58.782 0.788 RESID 3 (I): CB 42.210 42.210 41.688 0.522 RESID 3 (I): H 8.320 8.320 8.323 -0.003 RESID 4 (F): N 118.110 118.110 119.174 -1.064 RESID 4 (F): HA 5.630 5.630 5.571 0.059 RESID 4 (F): C 175.320 175.320 175.404 -0.084 RESID 4 (F): CA 55.210 55.210 55.279 -0.069 RESID 4 (F): CB 41.480 41.480 42.366 -0.886 RESID 4 (F): H 8.610 8.610 8.505 0.105 RESID 5 (V): N 121.000 121.000 121.546 -0.546 RESID 5 (V): HA 4.725 4.725 4.525 0.200 RESID 5 (V): C 174.870 174.870 174.375 0.495 RESID 5 (V): CA 60.620 60.620 61.268 -0.648 RESID 5 (V): CB 34.230 34.230 34.451 -0.221 RESID 5 (V): H 9.300 9.300 9.314 -0.014 RESID 6 (K): N 127.520 127.520 129.215 -1.695 RESID 6 (K): HA 5.367 5.367 5.247 0.120 RESID 6 (K): C 177.140 177.140 175.877 1.263 RESID 6 (K): CA 54.520 54.520 53.580 0.940 RESID 6 (K): CB 35.050 35.050 34.026 1.024 RESID 6 (K): H 8.820 8.820 8.878 -0.058 RESID 7 (T): N 115.400 115.400 117.316 -1.916 RESID 7 (T): HA 4.970 4.970 4.686 0.284 RESID 7 (T): C 176.910 176.910 176.452 0.458 RESID 7 (T): CA 60.470 60.470 60.619 -0.149 RESID 7 (T): CB 70.630 70.630 70.516 0.114 RESID 7 (T): H 8.730 8.730 8.697 0.033 RESID 8 (L): N 121.330 121.330 123.221 -1.891 RESID 8 (L): HA 4.310 4.310 4.173 0.137 RESID 8 (L): C 178.800 178.800 177.859 0.941 RESID 8 (L): CA 57.580 57.580 57.417 0.163 RESID 8 (L): CB 41.970 41.970 41.960 0.010 RESID 8 (L): H 9.100 9.100 9.034 0.066 RESID 9 (T): N 105.590 105.590 108.992 -3.402 RESID 9 (T): HA 4.428 4.428 4.384 0.044 RESID 9 (T): C 175.520 175.520 175.449 0.071 RESID 9 (T): CA 61.400 61.400 61.629 -0.229 RESID 9 (T): CB 69.140 69.140 69.294 -0.154 RESID 9 (T): H 7.630 7.630 7.614 0.016 RESID 10 (G): N 108.890 108.890 110.341 -1.451 RESID 10 (G): C 174.070 174.070 173.484 0.586 RESID 10 (G): CA 45.460 45.460 44.843 0.617 RESID 10 (G): H 7.810 7.810 7.998 -0.188 RESID 11 (K): N 121.600 121.600 121.170 0.430 RESID 11 (K): HA 4.361 4.361 4.454 -0.093 RESID 11 (K): C 175.940 175.940 175.188 0.752 RESID 11 (K): CA 56.280 56.280 56.096 0.184 RESID 11 (K): CB 33.200 33.200 33.805 -0.605 RESID 11 (K): H 7.280 7.280 7.821 -0.541 RESID 12 (T): N 120.440 120.440 120.533 -0.093 RESID 12 (T): HA 5.046 5.046 5.297 -0.251 RESID 12 (T): C 174.320 174.320 174.302 0.018 RESID 12 (T): CA 62.390 62.390 61.117 1.273 RESID 12 (T): CB 69.910 69.910 69.948 -0.038 RESID 12 (T): H 8.650 8.650 8.352 0.298 RESID 13 (I): N 127.110 127.110 123.099 4.011 RESID 13 (I): HA 4.544 4.544 4.851 -0.307 RESID 13 (I): C 175.220 175.220 175.226 -0.006 RESID 13 (I): CA 59.980 59.980 59.146 0.834 RESID 13 (I): CB 40.950 40.950 40.680 0.270 RESID 13 (I): H 9.450 9.450 9.024 0.426 RESID 14 (T): N 121.520 121.520 118.017 3.503 RESID 14 (T): HA 4.964 4.964 5.166 -0.202 RESID 14 (T): C 173.790 173.790 174.751 -0.961 RESID 14 (T): CA 61.940 61.940 60.615 1.325 RESID 14 (T): CB 69.650 69.650 69.671 -0.021 RESID 14 (T): H 8.710 8.710 8.408 0.302 RESID 15 (L): N 124.800 124.800 125.694 -0.894 RESID 15 (L): HA 4.780 4.780 4.704 0.076 RESID 15 (L): C 174.670 174.670 176.081 -1.411 RESID 15 (L): CA 52.830 52.830 53.593 -0.763 RESID 15 (L): CB 47.070 47.070 44.188 2.882 RESID 15 (L): H 8.710 8.710 8.146 0.564 RESID 16 (E): N 122.160 122.160 122.776 -0.616 RESID 16 (E): HA 4.917 4.917 5.263 -0.346 RESID 16 (E): C 175.860 175.860 176.138 -0.278 RESID 16 (E): CA 54.820 54.820 55.442 -0.622 RESID 16 (E): CB 29.450 29.450 31.029 -1.579 RESID 16 (E): H 8.140 8.140 8.648 -0.508 RESID 17 (V): N 117.210 117.210 120.172 -2.962 RESID 17 (V): HA 4.714 4.714 5.042 -0.328 RESID 17 (V): C 174.160 174.160 174.515 -0.355 RESID 17 (V): CA 58.430 58.430 58.754 -0.324 RESID 17 (V): CB 36.400 36.400 35.887 0.513 RESID 17 (V): H 8.900 8.900 8.783 0.117 RESID 18 (E): N 118.990 118.990 119.534 -0.544 RESID 18 (E): HA 5.079 5.079 4.881 0.198 RESID 18 (E): C 176.160 176.160 175.008 1.152 RESID 18 (E): CA 52.720 52.720 53.053 -0.333 RESID 18 (E): CB 30.310 30.310 29.933 0.377 RESID 18 (E): H 8.640 8.640 8.698 -0.058 RESID 19 (P): HA 4.141 4.141 4.420 -0.279 RESID 19 (P): C 175.310 175.310 177.384 -2.074 RESID 19 (P): CA 65.470 65.470 64.995 0.475 RESID 19 (P): CB 31.950 31.950 31.779 0.171 RESID 20 (S): N 103.400 103.400 112.713 -9.313 RESID 20 (S): HA 4.370 4.370 4.425 -0.055 RESID 20 (S): C 174.660 174.660 174.097 0.563 RESID 20 (S): CA 57.400 57.400 59.067 -1.667 RESID 20 (S): CB 63.370 63.370 63.298 0.072 RESID 20 (S): H 7.040 7.040 8.251 -1.211 RESID 21 (D): N 123.480 123.480 122.954 0.526 RESID 21 (D): HA 4.695 4.695 4.789 -0.094 RESID 21 (D): C 176.360 176.360 175.968 0.392 RESID 21 (D): CA 55.700 55.700 55.051 0.649 RESID 21 (D): CB 40.800 40.800 41.649 -0.849 RESID 21 (D): H 8.030 8.030 7.642 0.388 RESID 22 (T): N 108.800 108.800 113.509 -4.709 RESID 22 (T): HA 4.920 4.920 4.758 0.162 RESID 22 (T): C 176.750 176.750 176.068 0.682 RESID 22 (T): CA 59.690 59.690 61.224 -1.534 RESID 22 (T): CB 71.200 71.200 70.611 0.589 RESID 22 (T): H 7.900 7.900 8.190 -0.290 RESID 23 (I): N 121.190 121.190 122.259 -1.069 RESID 23 (I): HA 3.657 3.657 3.789 -0.132 RESID 23 (I): C 179.040 179.040 177.661 1.379 RESID 23 (I): CA 62.260 62.260 61.753 0.507 RESID 23 (I): CB 34.350 34.350 36.219 -1.869 RESID 23 (I): H 8.560 8.560 8.425 0.135 RESID 24 (E): N 120.830 120.830 121.392 -0.562 RESID 24 (E): HA 3.917 3.917 3.795 0.122 RESID 24 (E): C 178.640 178.640 178.718 -0.078 RESID 24 (E): CA 60.220 60.220 60.067 0.153 RESID 24 (E): CB 28.280 28.280 29.433 -1.153 RESID 24 (E): H 9.760 9.760 8.140 1.620 RESID 25 (N): N 120.570 120.570 117.801 2.769 RESID 25 (N): HA 4.525 4.525 4.451 0.074 RESID 25 (N): C 178.380 178.380 177.915 0.465 RESID 25 (N): CA 56.060 56.060 56.135 -0.075 RESID 25 (N): CB 38.450 38.450 38.624 -0.174 RESID 25 (N): H 7.920 7.920 7.675 0.245 RESID 26 (V): N 121.710 121.710 120.561 1.149 RESID 26 (V): HA 3.397 3.397 3.497 -0.100 RESID 26 (V): C 177.950 177.950 178.097 -0.147 RESID 26 (V): CA 67.660 67.660 66.831 0.829 RESID 26 (V): CB 30.840 30.840 31.506 -0.666 RESID 26 (V): H 8.070 8.070 8.334 -0.264 RESID 27 (K): N 118.860 118.860 119.299 -0.439 RESID 27 (K): HA 4.580 4.580 4.223 0.357 RESID 27 (K): C 180.550 180.550 179.116 1.434 RESID 27 (K): CA 59.250 59.250 59.327 -0.077 RESID 27 (K): CB 33.730 33.730 32.324 1.406 RESID 27 (K): H 8.560 8.560 8.083 0.477 RESID 28 (A): N 123.440 123.440 122.496 0.944 RESID 28 (A): HA 4.160 4.160 3.941 0.219 RESID 28 (A): C 180.300 180.300 179.253 1.047 RESID 28 (A): CA 55.370 55.370 55.471 -0.101 RESID 28 (A): CB 17.710 17.710 18.308 -0.599 RESID 28 (A): H 8.060 8.060 8.405 -0.345 RESID 29 (K): N 119.940 119.940 118.942 0.998 RESID 29 (K): HA 4.207 4.207 4.047 0.160 RESID 29 (K): C 180.320 180.320 179.158 1.162 RESID 29 (K): CA 59.650 59.650 59.239 0.411 RESID 29 (K): CB 33.290 33.290 32.405 0.885 RESID 29 (K): H 7.850 7.850 7.677 0.173 RESID 30 (I): N 121.080 121.080 120.529 0.551 RESID 30 (I): HA 3.507 3.507 3.566 -0.059 RESID 30 (I): C 178.310 178.310 177.750 0.560 RESID 30 (I): CA 66.150 66.150 64.907 1.243 RESID 30 (I): CB 36.800 36.800 37.565 -0.765 RESID 30 (I): H 8.280 8.280 7.936 0.344 RESID 31 (Q): N 123.490 123.490 120.224 3.266 RESID 31 (Q): HA 3.829 3.829 3.960 -0.131 RESID 31 (Q): C 178.890 178.890 178.269 0.621 RESID 31 (Q): CA 60.000 60.000 58.523 1.477 RESID 31 (Q): CB 27.720 27.720 27.904 -0.183 RESID 31 (Q): H 8.580 8.580 8.246 0.334 RESID 32 (D): N 119.360 119.360 118.957 0.403 RESID 32 (D): HA 4.354 4.354 4.394 -0.040 RESID 32 (D): C 177.250 177.250 178.330 -1.080 RESID 32 (D): CA 57.190 57.190 56.742 0.448 RESID 32 (D): CB 40.580 40.580 40.897 -0.317 RESID 32 (D): H 8.010 8.010 7.975 0.035 RESID 33 (K): N 115.130 115.130 116.959 -1.829 RESID 33 (K): HA 4.337 4.337 4.349 -0.012 RESID 33 (K): C 177.870 177.870 177.982 -0.112 RESID 33 (K): CA 58.050 58.050 58.297 -0.247 RESID 33 (K): CB 34.170 34.170 33.800 0.369 RESID 33 (K): H 7.430 7.430 7.415 0.015 RESID 34 (E): N 113.870 113.870 114.625 -0.755 RESID 34 (E): HA 4.625 4.625 4.484 0.141 RESID 34 (E): C 177.840 177.840 177.172 0.668 RESID 34 (E): CA 55.170 55.170 55.480 -0.310 RESID 34 (E): CB 32.660 32.660 30.981 1.679 RESID 34 (E): H 8.740 8.740 8.143 0.597 RESID 35 (G): N 108.650 108.650 109.090 -0.440 RESID 35 (G): C 173.960 173.960 174.626 -0.666 RESID 35 (G): CA 46.080 46.080 46.042 0.038 RESID 35 (G): H 8.530 8.530 8.092 0.438 RESID 36 (I): N 119.880 119.880 122.086 -2.206 RESID 36 (I): HA 4.445 4.445 4.286 0.159 RESID 36 (I): C 173.590 173.590 174.457 -0.867 RESID 36 (I): CA 57.750 57.750 58.385 -0.635 RESID 36 (I): CB 40.580 40.580 37.841 2.739 RESID 36 (I): H 6.150 6.150 7.710 -1.560 RESID 37 (P): HA 4.634 4.634 4.741 -0.107 RESID 37 (P): C 176.940 176.940 176.241 0.699 RESID 37 (P): CA 61.660 61.660 61.917 -0.257 RESID 37 (P): CB 31.850 31.850 31.098 0.752 RESID 38 (P): HA 4.117 4.117 4.217 -0.100 RESID 38 (P): C 178.320 178.320 178.796 -0.476 RESID 38 (P): CA 66.260 66.260 65.719 0.541 RESID 38 (P): CB 32.890 32.890 31.901 0.990 RESID 39 (D): N 113.380 113.380 115.773 -2.393 RESID 39 (D): HA 4.430 4.430 4.379 0.051 RESID 39 (D): C 177.090 177.090 177.351 -0.261 RESID 39 (D): CA 55.640 55.640 56.402 -0.762 RESID 39 (D): CB 39.540 39.540 40.395 -0.855 RESID 39 (D): H 8.550 8.550 8.688 -0.138 RESID 40 (Q): N 116.780 116.780 116.633 0.147 RESID 40 (Q): HA 4.464 4.464 4.201 0.263 RESID 40 (Q): C 175.380 175.380 176.038 -0.658 RESID 40 (Q): CA 55.640 55.640 56.193 -0.553 RESID 40 (Q): CB 30.140 30.140 29.409 0.731 RESID 40 (Q): H 7.820 7.820 7.855 -0.035 RESID 41 (Q): N 117.720 117.720 118.902 -1.182 RESID 41 (Q): HA 4.244 4.244 4.731 -0.487 RESID 41 (Q): C 176.300 176.300 174.703 1.597 RESID 41 (Q): CA 56.470 56.470 55.136 1.334 RESID 41 (Q): CB 31.650 31.650 30.296 1.354 RESID 41 (Q): H 7.480 7.480 7.575 -0.095 RESID 42 (R): N 122.680 122.680 123.056 -0.376 RESID 42 (R): HA 4.500 4.500 4.719 -0.219 RESID 42 (R): C 174.050 174.050 174.075 -0.025 RESID 42 (R): CA 55.050 55.050 54.669 0.381 RESID 42 (R): CB 31.750 31.750 33.203 -1.453 RESID 42 (R): H 8.530 8.530 8.329 0.201 RESID 43 (L): N 124.040 124.040 123.096 0.944 RESID 43 (L): C 175.290 175.290 175.392 -0.102 RESID 43 (L): CA 52.980 52.980 53.337 -0.358 RESID 43 (L): CB 45.790 45.790 45.121 0.669 RESID 43 (L): H 8.820 8.820 8.727 0.093 RESID 44 (I): N 121.920 121.920 122.538 -0.618 RESID 44 (I): HA 4.992 4.992 5.358 -0.366 RESID 44 (I): C 176.060 176.060 173.527 2.533 RESID 44 (I): CA 58.980 58.980 59.369 -0.389 RESID 44 (I): CB 41.420 41.420 41.712 -0.292 RESID 44 (I): H 9.030 9.030 8.982 0.048 RESID 45 (F): N 125.390 125.390 129.188 -3.798 RESID 45 (F): HA 5.045 5.045 4.998 0.047 RESID 45 (F): C 174.470 174.470 174.576 -0.106 RESID 45 (F): CA 57.020 57.020 56.963 0.057 RESID 45 (F): CB 43.760 43.760 43.164 0.596 RESID 45 (F): H 8.830 8.830 8.787 0.043 RESID 46 (A): N 132.200 132.200 129.033 3.167 RESID 46 (A): HA 3.690 3.690 3.626 0.064 RESID 46 (A): C 177.290 177.290 177.817 -0.527 RESID 46 (A): CA 52.540 52.540 52.432 0.108 RESID 46 (A): CB 16.570 16.570 16.426 0.144 RESID 46 (A): H 8.810 8.810 8.737 0.073 RESID 47 (G): N 102.340 102.340 103.565 -1.225 RESID 47 (G): C 173.810 173.810 174.254 -0.444 RESID 47 (G): CA 45.350 45.350 44.918 0.432 RESID 47 (G): H 8.130 8.130 8.485 -0.355 RESID 48 (K): N 121.570 121.570 120.993 0.577 RESID 48 (K): HA 4.622 4.622 4.550 0.072 RESID 48 (K): C 174.700 174.700 175.485 -0.785 RESID 48 (K): CA 54.550 54.550 55.056 -0.506 RESID 48 (K): CB 34.530 34.530 33.964 0.566 RESID 48 (K): H 7.980 7.980 7.930 0.050 RESID 49 (Q): N 122.410 122.410 123.983 -1.573 RESID 49 (Q): HA 4.560 4.560 4.527 0.033 RESID 49 (Q): C 175.670 175.670 175.645 0.025 RESID 49 (Q): CA 55.740 55.740 56.047 -0.307 RESID 49 (Q): CB 29.000 29.000 29.324 -0.324 RESID 49 (Q): H 8.600 8.600 8.566 0.034 RESID 50 (L): N 125.520 125.520 129.391 -3.871 RESID 50 (L): HA 4.090 4.090 4.277 -0.187 RESID 50 (L): C 176.660 176.660 175.983 0.677 RESID 50 (L): CA 54.240 54.240 53.978 0.262 RESID 50 (L): CB 41.570 41.570 42.444 -0.874 RESID 50 (L): H 8.530 8.530 8.844 -0.314 RESID 51 (E): N 122.940 122.940 122.151 0.789 RESID 51 (E): HA 4.488 4.488 4.627 -0.139 RESID 51 (E): C 175.870 175.870 176.866 -0.996 RESID 51 (E): CA 55.960 55.960 55.112 0.848 RESID 51 (E): CB 31.570 31.570 33.314 -1.744 RESID 51 (E): H 8.400 8.400 8.375 0.025 RESID 52 (D): N 120.030 120.030 124.115 -4.085 RESID 52 (D): HA 4.359 4.359 4.444 -0.085 RESID 52 (D): C 177.330 177.330 177.689 -0.359 RESID 52 (D): CA 56.960 56.960 58.048 -1.088 RESID 52 (D): CB 40.850 40.850 40.989 -0.139 RESID 52 (D): H 8.160 8.160 8.902 -0.742 RESID 53 (G): N 106.660 106.660 105.528 1.132 RESID 53 (G): C 174.870 174.870 174.547 0.323 RESID 53 (G): CA 45.170 45.170 44.679 0.491 RESID 53 (G): H 9.390 9.390 8.246 1.144 RESID 54 (R): N 119.050 119.050 120.163 -1.113 RESID 54 (R): HA 4.695 4.695 4.641 0.054 RESID 54 (R): C 175.350 175.350 175.674 -0.324 RESID 54 (R): CA 54.390 54.390 53.478 0.912 RESID 54 (R): CB 32.650 32.650 32.358 0.292 RESID 54 (R): H 7.460 7.460 7.406 0.054 RESID 55 (T): N 108.400 108.400 111.620 -3.220 RESID 55 (T): HA 5.240 5.240 4.828 0.412 RESID 55 (T): C 176.560 176.560 176.536 0.024 RESID 55 (T): CA 59.690 59.690 61.038 -1.348 RESID 55 (T): CB 72.260 72.260 70.492 1.768 RESID 55 (T): H 8.730 8.730 8.858 -0.128 RESID 56 (L): N 117.920 117.920 121.718 -3.798 RESID 56 (L): HA 4.060 4.060 3.963 0.097 RESID 56 (L): C 180.810 180.810 179.105 1.705 RESID 56 (L): CA 58.710 58.710 58.411 0.299 RESID 56 (L): CB 40.370 40.370 41.504 -1.134 RESID 56 (L): H 8.140 8.140 8.704 -0.564 RESID 57 (S): N 113.330 113.330 115.050 -1.720 RESID 57 (S): HA 4.370 4.370 4.144 0.226 RESID 57 (S): C 178.310 178.310 176.891 1.419 RESID 57 (S): CA 61.080 61.080 62.338 -1.258 RESID 57 (S): CB 62.530 62.530 62.827 -0.297 RESID 57 (S): H 8.470 8.470 8.299 0.171 RESID 58 (D): N 124.190 124.190 123.226 0.964 RESID 58 (D): HA 4.296 4.296 4.301 -0.005 RESID 58 (D): C 177.400 177.400 177.585 -0.185 RESID 58 (D): CA 57.180 57.180 56.896 0.284 RESID 58 (D): CB 40.100 40.100 40.534 -0.434 RESID 58 (D): H 7.930 7.930 7.822 0.108 RESID 59 (Y): N 115.510 115.510 114.739 0.771 RESID 59 (Y): HA 4.670 4.670 4.540 0.130 RESID 59 (Y): C 174.700 174.700 174.929 -0.229 RESID 59 (Y): CA 58.250 58.250 57.697 0.553 RESID 59 (Y): CB 40.070 40.070 38.293 1.777 RESID 59 (Y): H 7.250 7.250 7.642 -0.392 RESID 60 (N): N 115.900 115.900 116.950 -1.050 RESID 60 (N): HA 4.355 4.355 4.364 -0.009 RESID 60 (N): C 174.340 174.340 174.456 -0.116 RESID 60 (N): CA 54.120 54.120 53.996 0.124 RESID 60 (N): CB 37.410 37.410 37.509 -0.099 RESID 60 (N): H 8.150 8.150 7.774 0.376 RESID 61 (I): N 118.600 118.600 119.418 -0.818 RESID 61 (I): HA 3.393 3.393 3.935 -0.542 RESID 61 (I): C 174.610 174.610 175.085 -0.475 RESID 61 (I): CA 62.420 62.420 61.455 0.965 RESID 61 (I): CB 36.740 36.740 38.164 -1.424 RESID 61 (I): H 7.250 7.250 7.887 -0.637 RESID 62 (Q): N 124.740 124.740 126.270 -1.530 RESID 62 (Q): HA 4.506 4.506 4.695 -0.189 RESID 62 (Q): C 175.970 175.970 174.869 1.101 RESID 62 (Q): CA 53.660 53.660 53.559 0.101 RESID 62 (Q): CB 31.650 31.650 31.978 -0.328 RESID 62 (Q): H 7.610 7.610 8.156 -0.546 RESID 63 (K): N 120.300 120.300 120.866 -0.566 RESID 63 (K): HA 4.001 4.001 4.169 -0.168 RESID 63 (K): C 175.810 175.810 177.305 -1.495 RESID 63 (K): CA 57.790 57.790 57.462 0.328 RESID 63 (K): CB 32.650 32.650 32.155 0.495 RESID 63 (K): H 8.490 8.490 8.666 -0.176 RESID 64 (E): N 113.950 113.950 119.120 -5.170 RESID 64 (E): HA 3.465 3.465 3.707 -0.242 RESID 64 (E): C 175.250 175.250 176.108 -0.858 RESID 64 (E): CA 57.890 57.890 57.609 0.281 RESID 64 (E): CB 25.900 25.900 28.962 -3.062 RESID 64 (E): H 9.280 9.280 9.020 0.260 RESID 65 (S): N 114.730 114.730 116.356 -1.626 RESID 65 (S): HA 4.640 4.640 4.640 0.000 RESID 65 (S): C 172.160 172.160 173.685 -1.525 RESID 65 (S): CA 60.890 60.890 60.694 0.196 RESID 65 (S): CB 64.910 64.910 64.038 0.872 RESID 65 (S): H 7.670 7.670 7.575 0.095 RESID 66 (T): N 117.110 117.110 118.741 -1.631 RESID 66 (T): HA 5.270 5.270 4.926 0.344 RESID 66 (T): C 173.950 173.950 174.250 -0.300 RESID 66 (T): CA 62.340 62.340 61.965 0.375 RESID 66 (T): CB 70.080 70.080 69.976 0.104 RESID 66 (T): H 8.730 8.730 8.495 0.235 RESID 67 (L): N 127.110 127.110 127.497 -0.387 RESID 67 (L): HA 5.060 5.060 4.760 0.300 RESID 67 (L): C 175.770 175.770 175.760 0.010 RESID 67 (L): CA 53.900 53.900 53.774 0.126 RESID 67 (L): CB 44.260 44.260 43.717 0.543 RESID 67 (L): H 9.410 9.410 9.006 0.404 RESID 68 (H): N 118.380 118.380 119.149 -0.769 RESID 68 (H): HA 5.240 5.240 5.290 -0.050 RESID 68 (H): C 173.150 173.150 174.147 -0.997 RESID 68 (H): CA 55.000 55.000 55.161 -0.161 RESID 68 (H): CB 30.530 30.530 32.710 -2.180 RESID 68 (H): H 9.230 9.230 8.589 0.641 RESID 69 (L): N 124.460 124.460 126.677 -2.217 RESID 69 (L): HA 5.190 5.190 5.211 -0.021 RESID 69 (L): C 175.270 175.270 174.438 0.832 RESID 69 (L): CA 53.890 53.890 53.586 0.304 RESID 69 (L): CB 44.380 44.380 44.389 -0.009 RESID 69 (L): H 8.340 8.340 8.418 -0.078 RESID 70 (V): N 126.940 126.940 125.609 1.331 RESID 70 (V): HA 4.350 4.350 4.337 0.013 RESID 70 (V): C 174.000 174.000 174.775 -0.775 RESID 70 (V): CA 60.800 60.800 60.748 0.052 RESID 70 (V): CB 34.910 34.910 34.587 0.323 RESID 70 (V): H 9.200 9.200 8.540 0.660 RESID 71 (L): N 123.130 123.130 127.209 -4.079 RESID 71 (L): HA 5.060 5.060 5.026 0.034 RESID 71 (L): C 177.830 177.830 177.097 0.733 RESID 71 (L): CA 53.940 53.940 54.217 -0.277 RESID 71 (L): CB 42.850 42.850 41.817 1.033 RESID 71 (L): H 8.120 8.120 8.466 -0.346 RESID 72 (R): N 123.490 123.490 125.462 -1.972 RESID 72 (R): HA 4.301 4.301 4.722 -0.421 RESID 72 (R): C 175.350 175.350 175.867 -0.517 RESID 72 (R): CA 55.610 55.610 54.270 1.340 RESID 72 (R): CB 31.350 31.350 32.328 -0.978 RESID 72 (R): H 8.580 8.580 8.590 -0.010 N HA C CA CB H RESID 3 (I): -1.730 -0.405 -1.528 0.788 0.522 -0.003 RESID 4 (F): -1.064 0.059 -0.084 -0.069 -0.886 0.105 RESID 5 (V): -0.546 0.200 0.495 -0.648 -0.221 -0.014 RESID 6 (K): -1.695 0.120 1.263 0.940 1.024 -0.058 RESID 7 (T): -1.916 0.284 0.458 -0.149 0.114 0.033 RESID 8 (L): -1.891 0.137 0.941 0.163 0.010 0.066 RESID 9 (T): -3.402 0.044 0.071 -0.229 -0.154 0.016 RESID 10 (G): -1.451 ----- 0.586 0.617 ----- -0.188 RESID 11 (K): 0.430 -0.093 0.752 0.184 -0.605 -0.541 RESID 12 (T): -0.093 -0.251 0.018 1.273 -0.038 0.298 RESID 13 (I): 4.011 -0.307 -0.006 0.834 0.270 0.426 RESID 14 (T): 3.503 -0.202 -0.961 1.325 -0.021 0.302 RESID 15 (L): -0.894 0.076 -1.411 -0.763 2.882 0.564 RESID 16 (E): -0.616 -0.346 -0.278 -0.622 -1.579 -0.508 RESID 17 (V): -2.962 -0.328 -0.355 -0.324 0.513 0.117 RESID 18 (E): -0.544 0.198 1.152 -0.333 0.377 -0.058 RESID 19 (P): ----- -0.279 -2.074 0.475 0.171 ----- RESID 20 (S): -9.313 -0.055 0.563 -1.667 0.072 -1.211 RESID 21 (D): 0.526 -0.094 0.392 0.649 -0.849 0.388 RESID 22 (T): -4.709 0.162 0.682 -1.534 0.589 -0.290 RESID 23 (I): -1.069 -0.132 1.379 0.507 -1.869 0.135 RESID 24 (E): -0.562 0.122 -0.078 0.153 -1.153 1.620 RESID 25 (N): 2.769 0.074 0.465 -0.075 -0.174 0.245 RESID 26 (V): 1.149 -0.100 -0.147 0.829 -0.666 -0.264 RESID 27 (K): -0.439 0.357 1.434 -0.077 1.406 0.477 RESID 28 (A): 0.944 0.219 1.047 -0.101 -0.599 -0.345 RESID 29 (K): 0.998 0.160 1.162 0.411 0.885 0.173 RESID 30 (I): 0.551 -0.059 0.560 1.243 -0.765 0.344 RESID 31 (Q): 3.266 -0.131 0.621 1.477 -0.183 0.334 RESID 32 (D): 0.403 -0.040 -1.080 0.448 -0.317 0.035 RESID 33 (K): -1.829 -0.012 -0.112 -0.247 0.369 0.015 RESID 34 (E): -0.755 0.141 0.668 -0.310 1.679 0.597 RESID 35 (G): -0.440 ----- -0.666 0.038 ----- 0.438 RESID 36 (I): -2.206 0.159 -0.867 -0.635 2.739 -1.560 RESID 37 (P): ----- -0.107 0.699 -0.257 0.752 ----- RESID 38 (P): ----- -0.100 -0.476 0.541 0.990 ----- RESID 39 (D): -2.393 0.051 -0.261 -0.762 -0.855 -0.138 RESID 40 (Q): 0.147 0.263 -0.658 -0.553 0.731 -0.035 RESID 41 (Q): -1.182 -0.487 1.597 1.334 1.354 -0.095 RESID 42 (R): -0.376 -0.219 -0.025 0.381 -1.453 0.201 RESID 43 (L): 0.944 ----- -0.102 -0.358 0.669 0.093 RESID 44 (I): -0.618 -0.366 2.533 -0.389 -0.292 0.048 RESID 45 (F): -3.798 0.047 -0.106 0.057 0.596 0.043 RESID 46 (A): 3.167 0.064 -0.527 0.108 0.144 0.073 RESID 47 (G): -1.225 ----- -0.444 0.432 ----- -0.355 RESID 48 (K): 0.577 0.072 -0.785 -0.506 0.566 0.050 RESID 49 (Q): -1.573 0.033 0.025 -0.307 -0.324 0.034 RESID 50 (L): -3.871 -0.187 0.677 0.262 -0.874 -0.314 RESID 51 (E): 0.789 -0.139 -0.996 0.848 -1.744 0.025 RESID 52 (D): -4.085 -0.085 -0.359 -1.088 -0.139 -0.742 RESID 53 (G): 1.132 ----- 0.323 0.491 ----- 1.144 RESID 54 (R): -1.113 0.054 -0.324 0.912 0.292 0.054 RESID 55 (T): -3.220 0.412 0.024 -1.348 1.768 -0.128 RESID 56 (L): -3.798 0.097 1.705 0.299 -1.134 -0.564 RESID 57 (S): -1.720 0.226 1.419 -1.258 -0.297 0.171 RESID 58 (D): 0.964 -0.005 -0.185 0.284 -0.434 0.108 RESID 59 (Y): 0.771 0.130 -0.229 0.553 1.777 -0.392 RESID 60 (N): -1.050 -0.009 -0.116 0.124 -0.099 0.376 RESID 61 (I): -0.818 -0.542 -0.475 0.965 -1.424 -0.637 RESID 62 (Q): -1.530 -0.189 1.101 0.101 -0.328 -0.546 RESID 63 (K): -0.566 -0.168 -1.495 0.328 0.495 -0.176 RESID 64 (E): -5.170 -0.242 -0.858 0.281 -3.062 0.260 RESID 65 (S): -1.626 0.000 -1.525 0.196 0.872 0.095 RESID 66 (T): -1.631 0.344 -0.300 0.375 0.104 0.235 RESID 67 (L): -0.387 0.300 0.010 0.126 0.543 0.404 RESID 68 (H): -0.769 -0.050 -0.997 -0.161 -2.180 0.641 RESID 69 (L): -2.217 -0.021 0.832 0.304 -0.009 -0.078 RESID 70 (V): 1.331 0.013 -0.775 0.052 0.323 0.660 RESID 71 (L): -4.079 0.034 0.733 -0.277 1.033 -0.346 RESID 72 (R): -1.972 -0.421 -0.517 1.340 -0.978 -0.010 DATA CS_STAT_INFO N RMS: 2.366 ppm Count: 68 Average Difference: 0.883 +/- 2.211 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 74 Average Difference: -0.010 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 71 Average Difference: -0.064 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 0.687 ppm Count: 71 Average Difference: -0.117 +/- 0.682 ppm DATA CS_STAT_INFO CB RMS: 1.053 ppm Count: 67 Average Difference: -0.021 +/- 1.061 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 68 Average Difference: -0.035 +/- 0.464 ppm ############################################################################ For conformer 211: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.885 2.335 RESID 2 (Q): HA 5.249 5.249 5.323 -0.074 RESID 2 (Q): C 175.920 175.920 175.955 -0.035 RESID 2 (Q): CA 55.080 55.080 54.412 0.668 RESID 2 (Q): CB 30.760 30.760 30.291 0.469 RESID 2 (Q): H 8.900 8.900 8.385 0.515 RESID 3 (I): N 115.340 115.340 113.756 1.584 RESID 3 (I): HA 4.213 4.213 4.331 -0.118 RESID 3 (I): C 172.450 172.450 173.557 -1.107 RESID 3 (I): CA 59.570 59.570 59.514 0.056 RESID 3 (I): CB 42.210 42.210 42.140 0.070 RESID 3 (I): H 8.320 8.320 8.293 0.027 RESID 4 (F): N 118.110 118.110 118.092 0.018 RESID 4 (F): HA 5.630 5.630 5.548 0.082 RESID 4 (F): C 175.320 175.320 175.105 0.215 RESID 4 (F): CA 55.210 55.210 55.865 -0.655 RESID 4 (F): CB 41.480 41.480 42.587 -1.107 RESID 4 (F): H 8.610 8.610 8.577 0.033 RESID 5 (V): N 121.000 121.000 121.078 -0.078 RESID 5 (V): HA 4.725 4.725 4.626 0.099 RESID 5 (V): C 174.870 174.870 174.562 0.308 RESID 5 (V): CA 60.620 60.620 61.413 -0.792 RESID 5 (V): CB 34.230 34.230 34.223 0.007 RESID 5 (V): H 9.300 9.300 9.237 0.063 RESID 6 (K): N 127.520 127.520 129.343 -1.823 RESID 6 (K): HA 5.367 5.367 5.470 -0.103 RESID 6 (K): C 177.140 177.140 176.383 0.757 RESID 6 (K): CA 54.520 54.520 54.369 0.151 RESID 6 (K): CB 35.050 35.050 35.678 -0.628 RESID 6 (K): H 8.820 8.820 9.118 -0.298 RESID 7 (T): N 115.400 115.400 117.711 -2.311 RESID 7 (T): HA 4.970 4.970 4.742 0.228 RESID 7 (T): C 176.910 176.910 175.175 1.735 RESID 7 (T): CA 60.470 60.470 61.328 -0.857 RESID 7 (T): CB 70.630 70.630 70.982 -0.352 RESID 7 (T): H 8.730 8.730 9.036 -0.306 RESID 8 (L): N 121.330 121.330 120.645 0.685 RESID 8 (L): HA 4.310 4.310 4.478 -0.168 RESID 8 (L): C 178.800 178.800 178.091 0.709 RESID 8 (L): CA 57.580 57.580 57.088 0.492 RESID 8 (L): CB 41.970 41.970 42.048 -0.078 RESID 8 (L): H 9.100 9.100 8.592 0.508 RESID 9 (T): N 105.590 105.590 111.186 -5.596 RESID 9 (T): HA 4.428 4.428 4.346 0.082 RESID 9 (T): C 175.520 175.520 175.847 -0.327 RESID 9 (T): CA 61.400 61.400 62.212 -0.812 RESID 9 (T): CB 69.140 69.140 69.140 -0.000 RESID 9 (T): H 7.630 7.630 7.652 -0.022 RESID 10 (G): N 108.890 108.890 110.992 -2.102 RESID 10 (G): C 174.070 174.070 174.407 -0.337 RESID 10 (G): CA 45.460 45.460 45.693 -0.233 RESID 10 (G): H 7.810 7.810 7.895 -0.085 RESID 11 (K): N 121.600 121.600 121.340 0.260 RESID 11 (K): HA 4.361 4.361 4.210 0.151 RESID 11 (K): C 175.940 175.940 175.592 0.348 RESID 11 (K): CA 56.280 56.280 56.926 -0.646 RESID 11 (K): CB 33.200 33.200 33.071 0.129 RESID 11 (K): H 7.280 7.280 7.525 -0.245 RESID 12 (T): N 120.440 120.440 118.274 2.166 RESID 12 (T): HA 5.046 5.046 5.014 0.032 RESID 12 (T): C 174.320 174.320 174.553 -0.233 RESID 12 (T): CA 62.390 62.390 61.857 0.533 RESID 12 (T): CB 69.910 69.910 69.584 0.326 RESID 12 (T): H 8.650 8.650 8.272 0.378 RESID 13 (I): N 127.110 127.110 122.564 4.546 RESID 13 (I): HA 4.544 4.544 4.704 -0.160 RESID 13 (I): C 175.220 175.220 174.574 0.646 RESID 13 (I): CA 59.980 59.980 59.459 0.521 RESID 13 (I): CB 40.950 40.950 41.486 -0.536 RESID 13 (I): H 9.450 9.450 9.107 0.343 RESID 14 (T): N 121.520 121.520 122.430 -0.910 RESID 14 (T): HA 4.964 4.964 4.883 0.081 RESID 14 (T): C 173.790 173.790 173.546 0.244 RESID 14 (T): CA 61.940 61.940 62.043 -0.103 RESID 14 (T): CB 69.650 69.650 69.453 0.197 RESID 14 (T): H 8.710 8.710 8.680 0.030 RESID 15 (L): N 124.800 124.800 127.053 -2.253 RESID 15 (L): HA 4.780 4.780 4.738 0.042 RESID 15 (L): C 174.670 174.670 175.406 -0.736 RESID 15 (L): CA 52.830 52.830 53.797 -0.967 RESID 15 (L): CB 47.070 47.070 43.992 3.078 RESID 15 (L): H 8.710 8.710 8.152 0.558 RESID 16 (E): N 122.160 122.160 122.973 -0.813 RESID 16 (E): HA 4.917 4.917 4.792 0.126 RESID 16 (E): C 175.860 175.860 175.839 0.021 RESID 16 (E): CA 54.820 54.820 56.515 -1.695 RESID 16 (E): CB 29.450 29.450 30.073 -0.623 RESID 16 (E): H 8.140 8.140 8.728 -0.588 RESID 17 (V): N 117.210 117.210 119.480 -2.270 RESID 17 (V): HA 4.714 4.714 5.036 -0.322 RESID 17 (V): C 174.160 174.160 174.865 -0.705 RESID 17 (V): CA 58.430 58.430 59.157 -0.727 RESID 17 (V): CB 36.400 36.400 35.341 1.059 RESID 17 (V): H 8.900 8.900 8.861 0.039 RESID 18 (E): N 118.990 118.990 121.834 -2.844 RESID 18 (E): HA 5.079 5.079 4.870 0.209 RESID 18 (E): C 176.160 176.160 175.169 0.991 RESID 18 (E): CA 52.720 52.720 52.588 0.132 RESID 18 (E): CB 30.310 30.310 30.462 -0.152 RESID 18 (E): H 8.640 8.640 8.510 0.130 RESID 19 (P): HA 4.141 4.141 4.229 -0.088 RESID 19 (P): C 175.310 175.310 177.890 -2.580 RESID 19 (P): CA 65.470 65.470 65.656 -0.186 RESID 19 (P): CB 31.950 31.950 31.986 -0.036 RESID 20 (S): N 103.400 103.400 109.708 -6.308 RESID 20 (S): HA 4.370 4.370 4.282 0.088 RESID 20 (S): C 174.660 174.660 173.867 0.793 RESID 20 (S): CA 57.400 57.400 58.514 -1.114 RESID 20 (S): CB 63.370 63.370 63.071 0.299 RESID 20 (S): H 7.040 7.040 7.907 -0.867 RESID 21 (D): N 123.480 123.480 123.438 0.042 RESID 21 (D): HA 4.695 4.695 4.761 -0.066 RESID 21 (D): C 176.360 176.360 176.226 0.134 RESID 21 (D): CA 55.700 55.700 54.581 1.119 RESID 21 (D): CB 40.800 40.800 41.172 -0.372 RESID 21 (D): H 8.030 8.030 7.587 0.443 RESID 22 (T): N 108.800 108.800 113.905 -5.105 RESID 22 (T): HA 4.920 4.920 4.859 0.061 RESID 22 (T): C 176.750 176.750 176.128 0.622 RESID 22 (T): CA 59.690 59.690 60.948 -1.258 RESID 22 (T): CB 71.200 71.200 70.689 0.511 RESID 22 (T): H 7.900 7.900 8.422 -0.522 RESID 23 (I): N 121.190 121.190 121.283 -0.093 RESID 23 (I): HA 3.657 3.657 3.800 -0.143 RESID 23 (I): C 179.040 179.040 177.809 1.231 RESID 23 (I): CA 62.260 62.260 62.462 -0.202 RESID 23 (I): CB 34.350 34.350 36.703 -2.353 RESID 23 (I): H 8.560 8.560 8.726 -0.166 RESID 24 (E): N 120.830 120.830 120.958 -0.128 RESID 24 (E): HA 3.917 3.917 4.041 -0.124 RESID 24 (E): C 178.640 178.640 178.670 -0.030 RESID 24 (E): CA 60.220 60.220 60.154 0.066 RESID 24 (E): CB 28.280 28.280 29.430 -1.150 RESID 24 (E): H 9.760 9.760 8.312 1.448 RESID 25 (N): N 120.570 120.570 118.185 2.385 RESID 25 (N): HA 4.525 4.525 4.476 0.049 RESID 25 (N): C 178.380 178.380 178.117 0.263 RESID 25 (N): CA 56.060 56.060 55.883 0.178 RESID 25 (N): CB 38.450 38.450 38.498 -0.049 RESID 25 (N): H 7.920 7.920 7.877 0.043 RESID 26 (V): N 121.710 121.710 121.430 0.280 RESID 26 (V): HA 3.397 3.397 3.657 -0.260 RESID 26 (V): C 177.950 177.950 177.384 0.566 RESID 26 (V): CA 67.660 67.660 66.950 0.710 RESID 26 (V): CB 30.840 30.840 31.526 -0.686 RESID 26 (V): H 8.070 8.070 7.876 0.194 RESID 27 (K): N 118.860 118.860 120.447 -1.587 RESID 27 (K): HA 4.580 4.580 4.286 0.294 RESID 27 (K): C 180.550 180.550 179.049 1.501 RESID 27 (K): CA 59.250 59.250 59.468 -0.217 RESID 27 (K): CB 33.730 33.730 32.330 1.400 RESID 27 (K): H 8.560 8.560 8.103 0.457 RESID 28 (A): N 123.440 123.440 121.890 1.550 RESID 28 (A): HA 4.160 4.160 4.101 0.059 RESID 28 (A): C 180.300 180.300 179.030 1.270 RESID 28 (A): CA 55.370 55.370 54.994 0.376 RESID 28 (A): CB 17.710 17.710 18.557 -0.847 RESID 28 (A): H 8.060 8.060 8.323 -0.263 RESID 29 (K): N 119.940 119.940 118.397 1.543 RESID 29 (K): HA 4.207 4.207 4.127 0.080 RESID 29 (K): C 180.320 180.320 178.984 1.336 RESID 29 (K): CA 59.650 59.650 58.724 0.926 RESID 29 (K): CB 33.290 33.290 32.507 0.783 RESID 29 (K): H 7.850 7.850 7.638 0.212 RESID 30 (I): N 121.080 121.080 120.979 0.101 RESID 30 (I): HA 3.507 3.507 3.653 -0.146 RESID 30 (I): C 178.310 178.310 177.043 1.267 RESID 30 (I): CA 66.150 66.150 65.093 1.057 RESID 30 (I): CB 36.800 36.800 37.822 -1.022 RESID 30 (I): H 8.280 8.280 8.274 0.006 RESID 31 (Q): N 123.490 123.490 119.962 3.528 RESID 31 (Q): HA 3.829 3.829 3.921 -0.092 RESID 31 (Q): C 178.890 178.890 177.386 1.504 RESID 31 (Q): CA 60.000 60.000 59.182 0.818 RESID 31 (Q): CB 27.720 27.720 28.511 -0.791 RESID 31 (Q): H 8.580 8.580 7.755 0.825 RESID 32 (D): N 119.360 119.360 117.343 2.017 RESID 32 (D): HA 4.354 4.354 4.473 -0.119 RESID 32 (D): C 177.250 177.250 177.476 -0.226 RESID 32 (D): CA 57.190 57.190 56.091 1.099 RESID 32 (D): CB 40.580 40.580 40.581 -0.001 RESID 32 (D): H 8.010 8.010 8.224 -0.214 RESID 33 (K): N 115.130 115.130 118.864 -3.734 RESID 33 (K): HA 4.337 4.337 4.291 0.046 RESID 33 (K): C 177.870 177.870 178.270 -0.400 RESID 33 (K): CA 58.050 58.050 58.687 -0.637 RESID 33 (K): CB 34.170 34.170 33.172 0.998 RESID 33 (K): H 7.430 7.430 7.548 -0.118 RESID 34 (E): N 113.870 113.870 116.627 -2.757 RESID 34 (E): HA 4.625 4.625 4.373 0.252 RESID 34 (E): C 177.840 177.840 177.424 0.416 RESID 34 (E): CA 55.170 55.170 56.989 -1.819 RESID 34 (E): CB 32.660 32.660 31.214 1.446 RESID 34 (E): H 8.740 8.740 8.304 0.436 RESID 35 (G): N 108.650 108.650 107.661 0.989 RESID 35 (G): C 173.960 173.960 174.318 -0.358 RESID 35 (G): CA 46.080 46.080 45.312 0.768 RESID 35 (G): H 8.530 8.530 7.842 0.688 RESID 36 (I): N 119.880 119.880 121.959 -2.079 RESID 36 (I): HA 4.445 4.445 4.231 0.214 RESID 36 (I): C 173.590 173.590 174.188 -0.598 RESID 36 (I): CA 57.750 57.750 58.305 -0.555 RESID 36 (I): CB 40.580 40.580 38.056 2.524 RESID 36 (I): H 6.150 6.150 7.607 -1.457 RESID 37 (P): HA 4.634 4.634 4.461 0.173 RESID 37 (P): C 176.940 176.940 175.975 0.965 RESID 37 (P): CA 61.660 61.660 62.351 -0.691 RESID 37 (P): CB 31.850 31.850 31.239 0.611 RESID 38 (P): HA 4.117 4.117 4.223 -0.106 RESID 38 (P): C 178.320 178.320 178.576 -0.256 RESID 38 (P): CA 66.260 66.260 65.258 1.002 RESID 38 (P): CB 32.890 32.890 31.868 1.022 RESID 39 (D): N 113.380 113.380 116.907 -3.527 RESID 39 (D): HA 4.430 4.430 4.424 0.006 RESID 39 (D): C 177.090 177.090 177.089 0.001 RESID 39 (D): CA 55.640 55.640 56.491 -0.851 RESID 39 (D): CB 39.540 39.540 40.577 -1.037 RESID 39 (D): H 8.550 8.550 8.652 -0.102 RESID 40 (Q): N 116.780 116.780 115.397 1.383 RESID 40 (Q): HA 4.464 4.464 4.331 0.133 RESID 40 (Q): C 175.380 175.380 175.733 -0.353 RESID 40 (Q): CA 55.640 55.640 56.162 -0.522 RESID 40 (Q): CB 30.140 30.140 29.945 0.195 RESID 40 (Q): H 7.820 7.820 7.585 0.235 RESID 41 (Q): N 117.720 117.720 118.803 -1.083 RESID 41 (Q): HA 4.244 4.244 4.426 -0.182 RESID 41 (Q): C 176.300 176.300 175.474 0.826 RESID 41 (Q): CA 56.470 56.470 55.773 0.697 RESID 41 (Q): CB 31.650 31.650 29.657 1.993 RESID 41 (Q): H 7.480 7.480 7.199 0.281 RESID 42 (R): N 122.680 122.680 124.087 -1.407 RESID 42 (R): HA 4.500 4.500 4.614 -0.114 RESID 42 (R): C 174.050 174.050 174.400 -0.350 RESID 42 (R): CA 55.050 55.050 54.586 0.464 RESID 42 (R): CB 31.750 31.750 34.219 -2.469 RESID 42 (R): H 8.530 8.530 8.672 -0.142 RESID 43 (L): N 124.040 124.040 122.115 1.925 RESID 43 (L): C 175.290 175.290 175.614 -0.324 RESID 43 (L): CA 52.980 52.980 53.635 -0.655 RESID 43 (L): CB 45.790 45.790 44.975 0.815 RESID 43 (L): H 8.820 8.820 8.644 0.176 RESID 44 (I): N 121.920 121.920 120.019 1.901 RESID 44 (I): HA 4.992 4.992 5.214 -0.222 RESID 44 (I): C 176.060 176.060 174.393 1.667 RESID 44 (I): CA 58.980 58.980 59.801 -0.821 RESID 44 (I): CB 41.420 41.420 42.207 -0.787 RESID 44 (I): H 9.030 9.030 8.923 0.107 RESID 45 (F): N 125.390 125.390 126.066 -0.676 RESID 45 (F): HA 5.045 5.045 5.011 0.034 RESID 45 (F): C 174.470 174.470 174.580 -0.110 RESID 45 (F): CA 57.020 57.020 56.950 0.070 RESID 45 (F): CB 43.760 43.760 42.668 1.092 RESID 45 (F): H 8.830 8.830 8.966 -0.136 RESID 46 (A): N 132.200 132.200 130.970 1.230 RESID 46 (A): HA 3.690 3.690 3.760 -0.070 RESID 46 (A): C 177.290 177.290 177.553 -0.263 RESID 46 (A): CA 52.540 52.540 52.235 0.305 RESID 46 (A): CB 16.570 16.570 16.513 0.057 RESID 46 (A): H 8.810 8.810 8.697 0.113 RESID 47 (G): N 102.340 102.340 103.559 -1.219 RESID 47 (G): C 173.810 173.810 174.290 -0.480 RESID 47 (G): CA 45.350 45.350 45.222 0.128 RESID 47 (G): H 8.130 8.130 8.592 -0.462 RESID 48 (K): N 121.570 121.570 121.082 0.488 RESID 48 (K): HA 4.622 4.622 4.548 0.074 RESID 48 (K): C 174.700 174.700 175.461 -0.761 RESID 48 (K): CA 54.550 54.550 55.075 -0.525 RESID 48 (K): CB 34.530 34.530 33.932 0.598 RESID 48 (K): H 7.980 7.980 7.543 0.437 RESID 49 (Q): N 122.410 122.410 124.056 -1.646 RESID 49 (Q): HA 4.560 4.560 4.529 0.031 RESID 49 (Q): C 175.670 175.670 175.437 0.233 RESID 49 (Q): CA 55.740 55.740 55.822 -0.082 RESID 49 (Q): CB 29.000 29.000 29.580 -0.580 RESID 49 (Q): H 8.600 8.600 8.580 0.020 RESID 50 (L): N 125.520 125.520 128.989 -3.469 RESID 50 (L): HA 4.090 4.090 4.252 -0.162 RESID 50 (L): C 176.660 176.660 175.322 1.338 RESID 50 (L): CA 54.240 54.240 53.746 0.494 RESID 50 (L): CB 41.570 41.570 42.411 -0.841 RESID 50 (L): H 8.530 8.530 8.402 0.128 RESID 51 (E): N 122.940 122.940 123.616 -0.676 RESID 51 (E): HA 4.488 4.488 4.472 0.016 RESID 51 (E): C 175.870 175.870 177.160 -1.290 RESID 51 (E): CA 55.960 55.960 54.911 1.049 RESID 51 (E): CB 31.570 31.570 32.066 -0.496 RESID 51 (E): H 8.400 8.400 8.214 0.186 RESID 52 (D): N 120.030 120.030 124.389 -4.359 RESID 52 (D): HA 4.359 4.359 4.430 -0.071 RESID 52 (D): C 177.330 177.330 177.900 -0.570 RESID 52 (D): CA 56.960 56.960 57.820 -0.860 RESID 52 (D): CB 40.850 40.850 40.578 0.272 RESID 52 (D): H 8.160 8.160 8.774 -0.614 RESID 53 (G): N 106.660 106.660 104.665 1.995 RESID 53 (G): C 174.870 174.870 174.874 -0.004 RESID 53 (G): CA 45.170 45.170 45.133 0.036 RESID 53 (G): H 9.390 9.390 8.336 1.054 RESID 54 (R): N 119.050 119.050 119.746 -0.696 RESID 54 (R): HA 4.695 4.695 4.639 0.056 RESID 54 (R): C 175.350 175.350 175.646 -0.296 RESID 54 (R): CA 54.390 54.390 53.969 0.421 RESID 54 (R): CB 32.650 32.650 32.475 0.175 RESID 54 (R): H 7.460 7.460 7.321 0.139 RESID 55 (T): N 108.400 108.400 110.540 -2.140 RESID 55 (T): HA 5.240 5.240 4.981 0.259 RESID 55 (T): C 176.560 176.560 176.199 0.361 RESID 55 (T): CA 59.690 59.690 59.763 -0.073 RESID 55 (T): CB 72.260 72.260 71.456 0.804 RESID 55 (T): H 8.730 8.730 8.336 0.393 RESID 56 (L): N 117.920 117.920 121.405 -3.485 RESID 56 (L): HA 4.060 4.060 3.872 0.188 RESID 56 (L): C 180.810 180.810 178.925 1.885 RESID 56 (L): CA 58.710 58.710 58.698 0.012 RESID 56 (L): CB 40.370 40.370 41.383 -1.013 RESID 56 (L): H 8.140 8.140 8.734 -0.594 RESID 57 (S): N 113.330 113.330 113.548 -0.218 RESID 57 (S): HA 4.370 4.370 4.285 0.085 RESID 57 (S): C 178.310 178.310 177.264 1.046 RESID 57 (S): CA 61.080 61.080 61.177 -0.097 RESID 57 (S): CB 62.530 62.530 62.557 -0.027 RESID 57 (S): H 8.470 8.470 7.811 0.659 RESID 58 (D): N 124.190 124.190 124.432 -0.242 RESID 58 (D): HA 4.296 4.296 4.336 -0.040 RESID 58 (D): C 177.400 177.400 177.659 -0.259 RESID 58 (D): CA 57.180 57.180 56.788 0.392 RESID 58 (D): CB 40.100 40.100 40.395 -0.295 RESID 58 (D): H 7.930 7.930 7.925 0.005 RESID 59 (Y): N 115.510 115.510 115.718 -0.208 RESID 59 (Y): HA 4.670 4.670 4.552 0.118 RESID 59 (Y): C 174.700 174.700 174.997 -0.297 RESID 59 (Y): CA 58.250 58.250 57.683 0.567 RESID 59 (Y): CB 40.070 40.070 37.759 2.311 RESID 59 (Y): H 7.250 7.250 7.692 -0.442 RESID 60 (N): N 115.900 115.900 117.929 -2.029 RESID 60 (N): HA 4.355 4.355 4.408 -0.053 RESID 60 (N): C 174.340 174.340 174.472 -0.132 RESID 60 (N): CA 54.120 54.120 54.067 0.053 RESID 60 (N): CB 37.410 37.410 37.488 -0.078 RESID 60 (N): H 8.150 8.150 7.658 0.492 RESID 61 (I): N 118.600 118.600 120.320 -1.720 RESID 61 (I): HA 3.393 3.393 4.095 -0.702 RESID 61 (I): C 174.610 174.610 175.162 -0.552 RESID 61 (I): CA 62.420 62.420 61.224 1.196 RESID 61 (I): CB 36.740 36.740 38.486 -1.746 RESID 61 (I): H 7.250 7.250 8.554 -1.304 RESID 62 (Q): N 124.740 124.740 125.652 -0.912 RESID 62 (Q): HA 4.506 4.506 4.773 -0.267 RESID 62 (Q): C 175.970 175.970 176.120 -0.150 RESID 62 (Q): CA 53.660 53.660 53.441 0.219 RESID 62 (Q): CB 31.650 31.650 31.263 0.387 RESID 62 (Q): H 7.610 7.610 8.358 -0.748 RESID 63 (K): N 120.300 120.300 120.124 0.176 RESID 63 (K): HA 4.001 4.001 4.217 -0.216 RESID 63 (K): C 175.810 175.810 177.410 -1.600 RESID 63 (K): CA 57.790 57.790 57.325 0.465 RESID 63 (K): CB 32.650 32.650 32.577 0.074 RESID 63 (K): H 8.490 8.490 8.605 -0.115 RESID 64 (E): N 113.950 113.950 115.801 -1.851 RESID 64 (E): HA 3.465 3.465 3.934 -0.469 RESID 64 (E): C 175.250 175.250 175.971 -0.721 RESID 64 (E): CA 57.890 57.890 57.719 0.171 RESID 64 (E): CB 25.900 25.900 28.243 -2.343 RESID 64 (E): H 9.280 9.280 8.506 0.774 RESID 65 (S): N 114.730 114.730 116.983 -2.253 RESID 65 (S): HA 4.640 4.640 4.482 0.158 RESID 65 (S): C 172.160 172.160 174.315 -2.155 RESID 65 (S): CA 60.890 60.890 60.680 0.210 RESID 65 (S): CB 64.910 64.910 64.345 0.565 RESID 65 (S): H 7.670 7.670 7.374 0.296 RESID 66 (T): N 117.110 117.110 120.063 -2.953 RESID 66 (T): HA 5.270 5.270 5.455 -0.185 RESID 66 (T): C 173.950 173.950 174.223 -0.273 RESID 66 (T): CA 62.340 62.340 61.500 0.840 RESID 66 (T): CB 70.080 70.080 71.050 -0.970 RESID 66 (T): H 8.730 8.730 8.531 0.199 RESID 67 (L): N 127.110 127.110 126.658 0.452 RESID 67 (L): HA 5.060 5.060 4.971 0.089 RESID 67 (L): C 175.770 175.770 175.388 0.382 RESID 67 (L): CA 53.900 53.900 53.796 0.104 RESID 67 (L): CB 44.260 44.260 44.977 -0.717 RESID 67 (L): H 9.410 9.410 9.250 0.160 RESID 68 (H): N 118.380 118.380 120.963 -2.583 RESID 68 (H): HA 5.240 5.240 5.428 -0.188 RESID 68 (H): C 173.150 173.150 173.898 -0.748 RESID 68 (H): CA 55.000 55.000 53.997 1.003 RESID 68 (H): CB 30.530 30.530 31.857 -1.327 RESID 68 (H): H 9.230 9.230 8.711 0.519 RESID 69 (L): N 124.460 124.460 130.172 -5.712 RESID 69 (L): HA 5.190 5.190 5.218 -0.028 RESID 69 (L): C 175.270 175.270 174.032 1.238 RESID 69 (L): CA 53.890 53.890 53.080 0.810 RESID 69 (L): CB 44.380 44.380 44.622 -0.242 RESID 69 (L): H 8.340 8.340 8.667 -0.327 RESID 70 (V): N 126.940 126.940 122.144 4.796 RESID 70 (V): HA 4.350 4.350 4.442 -0.093 RESID 70 (V): C 174.000 174.000 173.790 0.210 RESID 70 (V): CA 60.800 60.800 59.708 1.092 RESID 70 (V): CB 34.910 34.910 35.392 -0.482 RESID 70 (V): H 9.200 9.200 8.573 0.627 RESID 71 (L): N 123.130 123.130 123.213 -0.083 RESID 71 (L): HA 5.060 5.060 5.199 -0.139 RESID 71 (L): C 177.830 177.830 176.958 0.872 RESID 71 (L): CA 53.940 53.940 52.981 0.959 RESID 71 (L): CB 42.850 42.850 42.790 0.060 RESID 71 (L): H 8.120 8.120 8.262 -0.142 RESID 72 (R): N 123.490 123.490 124.942 -1.452 RESID 72 (R): HA 4.301 4.301 4.227 0.074 RESID 72 (R): C 175.350 175.350 175.662 -0.312 RESID 72 (R): CA 55.610 55.610 56.719 -1.109 RESID 72 (R): CB 31.350 31.350 30.174 1.176 RESID 72 (R): H 8.580 8.580 8.304 0.276 N HA C CA CB H RESID 3 (I): 1.584 -0.118 -1.107 0.056 0.070 0.027 RESID 4 (F): 0.018 0.082 0.215 -0.655 -1.107 0.033 RESID 5 (V): -0.078 0.099 0.308 -0.792 0.007 0.063 RESID 6 (K): -1.823 -0.103 0.757 0.151 -0.628 -0.298 RESID 7 (T): -2.311 0.228 1.735 -0.857 -0.352 -0.306 RESID 8 (L): 0.685 -0.168 0.709 0.492 -0.078 0.508 RESID 9 (T): -5.596 0.082 -0.327 -0.812 -0.000 -0.022 RESID 10 (G): -2.102 ----- -0.337 -0.233 ----- -0.085 RESID 11 (K): 0.260 0.151 0.348 -0.646 0.129 -0.245 RESID 12 (T): 2.166 0.032 -0.233 0.533 0.326 0.378 RESID 13 (I): 4.546 -0.160 0.646 0.521 -0.536 0.343 RESID 14 (T): -0.910 0.081 0.244 -0.103 0.197 0.030 RESID 15 (L): -2.253 0.042 -0.736 -0.967 3.078 0.558 RESID 16 (E): -0.813 0.126 0.021 -1.695 -0.623 -0.588 RESID 17 (V): -2.270 -0.322 -0.705 -0.727 1.059 0.039 RESID 18 (E): -2.844 0.209 0.991 0.132 -0.152 0.130 RESID 19 (P): ----- -0.088 -2.580 -0.186 -0.036 ----- RESID 20 (S): -6.308 0.088 0.793 -1.114 0.299 -0.867 RESID 21 (D): 0.042 -0.066 0.134 1.119 -0.372 0.443 RESID 22 (T): -5.105 0.061 0.622 -1.258 0.511 -0.522 RESID 23 (I): -0.093 -0.143 1.231 -0.202 -2.353 -0.166 RESID 24 (E): -0.128 -0.124 -0.030 0.066 -1.150 1.448 RESID 25 (N): 2.385 0.049 0.263 0.178 -0.049 0.043 RESID 26 (V): 0.280 -0.260 0.566 0.710 -0.686 0.194 RESID 27 (K): -1.587 0.294 1.501 -0.217 1.400 0.457 RESID 28 (A): 1.550 0.059 1.270 0.376 -0.847 -0.263 RESID 29 (K): 1.543 0.080 1.336 0.926 0.783 0.212 RESID 30 (I): 0.101 -0.146 1.267 1.057 -1.022 0.006 RESID 31 (Q): 3.528 -0.092 1.504 0.818 -0.791 0.825 RESID 32 (D): 2.017 -0.119 -0.226 1.099 -0.001 -0.214 RESID 33 (K): -3.734 0.046 -0.400 -0.637 0.998 -0.118 RESID 34 (E): -2.757 0.252 0.416 -1.819 1.446 0.436 RESID 35 (G): 0.989 ----- -0.358 0.768 ----- 0.688 RESID 36 (I): -2.079 0.214 -0.598 -0.555 2.524 -1.457 RESID 37 (P): ----- 0.173 0.965 -0.691 0.611 ----- RESID 38 (P): ----- -0.106 -0.256 1.002 1.022 ----- RESID 39 (D): -3.527 0.006 0.001 -0.851 -1.037 -0.102 RESID 40 (Q): 1.383 0.133 -0.353 -0.522 0.195 0.235 RESID 41 (Q): -1.083 -0.182 0.826 0.697 1.993 0.281 RESID 42 (R): -1.407 -0.114 -0.350 0.464 -2.469 -0.142 RESID 43 (L): 1.925 ----- -0.324 -0.655 0.815 0.176 RESID 44 (I): 1.901 -0.222 1.667 -0.821 -0.787 0.107 RESID 45 (F): -0.676 0.034 -0.110 0.070 1.092 -0.136 RESID 46 (A): 1.230 -0.070 -0.263 0.305 0.057 0.113 RESID 47 (G): -1.219 ----- -0.480 0.128 ----- -0.462 RESID 48 (K): 0.488 0.074 -0.761 -0.525 0.598 0.437 RESID 49 (Q): -1.646 0.031 0.233 -0.082 -0.580 0.020 RESID 50 (L): -3.469 -0.162 1.338 0.494 -0.841 0.128 RESID 51 (E): -0.676 0.016 -1.290 1.049 -0.496 0.186 RESID 52 (D): -4.359 -0.071 -0.570 -0.860 0.272 -0.614 RESID 53 (G): 1.995 ----- -0.004 0.036 ----- 1.054 RESID 54 (R): -0.696 0.056 -0.296 0.421 0.175 0.139 RESID 55 (T): -2.140 0.259 0.361 -0.073 0.804 0.393 RESID 56 (L): -3.485 0.188 1.885 0.012 -1.013 -0.594 RESID 57 (S): -0.218 0.085 1.046 -0.097 -0.027 0.659 RESID 58 (D): -0.242 -0.040 -0.259 0.392 -0.295 0.005 RESID 59 (Y): -0.208 0.118 -0.297 0.567 2.311 -0.442 RESID 60 (N): -2.029 -0.053 -0.132 0.053 -0.078 0.492 RESID 61 (I): -1.720 -0.702 -0.552 1.196 -1.746 -1.304 RESID 62 (Q): -0.912 -0.267 -0.150 0.219 0.387 -0.748 RESID 63 (K): 0.176 -0.216 -1.600 0.465 0.074 -0.115 RESID 64 (E): -1.851 -0.469 -0.721 0.171 -2.343 0.774 RESID 65 (S): -2.253 0.158 -2.155 0.210 0.565 0.296 RESID 66 (T): -2.953 -0.185 -0.273 0.840 -0.970 0.199 RESID 67 (L): 0.452 0.089 0.382 0.104 -0.717 0.160 RESID 68 (H): -2.583 -0.188 -0.748 1.003 -1.327 0.519 RESID 69 (L): -5.712 -0.028 1.238 0.810 -0.242 -0.327 RESID 70 (V): 4.796 -0.093 0.210 1.092 -0.482 0.627 RESID 71 (L): -0.083 -0.139 0.872 0.959 0.060 -0.142 RESID 72 (R): -1.452 0.074 -0.312 -1.109 1.176 0.276 DATA CS_STAT_INFO N RMS: 2.408 ppm Count: 68 Average Difference: 0.750 +/- 2.305 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 74 Average Difference: -0.010 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 71 Average Difference: -0.112 +/- 0.872 ppm DATA CS_STAT_INFO CA RMS: 0.720 ppm Count: 71 Average Difference: -0.038 +/- 0.724 ppm DATA CS_STAT_INFO CB RMS: 1.047 ppm Count: 67 Average Difference: 0.011 +/- 1.055 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 68 Average Difference: -0.064 +/- 0.491 ppm ############################################################################ For conformer 212: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.743 1.477 RESID 2 (Q): HA 5.249 5.249 5.448 -0.199 RESID 2 (Q): C 175.920 175.920 174.756 1.164 RESID 2 (Q): CA 55.080 55.080 54.428 0.652 RESID 2 (Q): CB 30.760 30.760 31.461 -0.701 RESID 2 (Q): H 8.900 8.900 8.411 0.489 RESID 3 (I): N 115.340 115.340 117.154 -1.814 RESID 3 (I): HA 4.213 4.213 4.424 -0.211 RESID 3 (I): C 172.450 172.450 173.146 -0.696 RESID 3 (I): CA 59.570 59.570 59.175 0.395 RESID 3 (I): CB 42.210 42.210 41.998 0.212 RESID 3 (I): H 8.320 8.320 8.439 -0.119 RESID 4 (F): N 118.110 118.110 119.451 -1.341 RESID 4 (F): HA 5.630 5.630 5.328 0.302 RESID 4 (F): C 175.320 175.320 174.928 0.392 RESID 4 (F): CA 55.210 55.210 55.860 -0.650 RESID 4 (F): CB 41.480 41.480 42.047 -0.567 RESID 4 (F): H 8.610 8.610 8.597 0.013 RESID 5 (V): N 121.000 121.000 115.086 5.914 RESID 5 (V): HA 4.725 4.725 5.241 -0.516 RESID 5 (V): C 174.870 174.870 174.218 0.652 RESID 5 (V): CA 60.620 60.620 59.791 0.829 RESID 5 (V): CB 34.230 34.230 34.937 -0.707 RESID 5 (V): H 9.300 9.300 9.153 0.147 RESID 6 (K): N 127.520 127.520 127.649 -0.129 RESID 6 (K): HA 5.367 5.367 5.462 -0.095 RESID 6 (K): C 177.140 177.140 175.844 1.296 RESID 6 (K): CA 54.520 54.520 54.481 0.039 RESID 6 (K): CB 35.050 35.050 36.591 -1.541 RESID 6 (K): H 8.820 8.820 9.120 -0.300 RESID 7 (T): N 115.400 115.400 117.579 -2.179 RESID 7 (T): HA 4.970 4.970 4.859 0.111 RESID 7 (T): C 176.910 176.910 175.521 1.389 RESID 7 (T): CA 60.470 60.470 60.401 0.069 RESID 7 (T): CB 70.630 70.630 71.493 -0.863 RESID 7 (T): H 8.730 8.730 9.026 -0.296 RESID 8 (L): N 121.330 121.330 124.286 -2.956 RESID 8 (L): HA 4.310 4.310 4.403 -0.093 RESID 8 (L): C 178.800 178.800 176.876 1.924 RESID 8 (L): CA 57.580 57.580 56.149 1.431 RESID 8 (L): CB 41.970 41.970 41.801 0.169 RESID 8 (L): H 9.100 9.100 9.047 0.053 RESID 9 (T): N 105.590 105.590 109.279 -3.689 RESID 9 (T): HA 4.428 4.428 4.442 -0.014 RESID 9 (T): C 175.520 175.520 175.356 0.164 RESID 9 (T): CA 61.400 61.400 61.439 -0.039 RESID 9 (T): CB 69.140 69.140 69.543 -0.403 RESID 9 (T): H 7.630 7.630 7.528 0.102 RESID 10 (G): N 108.890 108.890 110.242 -1.352 RESID 10 (G): C 174.070 174.070 173.729 0.341 RESID 10 (G): CA 45.460 45.460 44.734 0.726 RESID 10 (G): H 7.810 7.810 7.825 -0.015 RESID 11 (K): N 121.600 121.600 122.086 -0.486 RESID 11 (K): HA 4.361 4.361 4.602 -0.241 RESID 11 (K): C 175.940 175.940 175.361 0.579 RESID 11 (K): CA 56.280 56.280 55.365 0.915 RESID 11 (K): CB 33.200 33.200 34.383 -1.183 RESID 11 (K): H 7.280 7.280 8.100 -0.820 RESID 12 (T): N 120.440 120.440 119.858 0.582 RESID 12 (T): HA 5.046 5.046 5.095 -0.049 RESID 12 (T): C 174.320 174.320 174.025 0.295 RESID 12 (T): CA 62.390 62.390 61.528 0.862 RESID 12 (T): CB 69.910 69.910 70.186 -0.276 RESID 12 (T): H 8.650 8.650 8.383 0.267 RESID 13 (I): N 127.110 127.110 128.545 -1.435 RESID 13 (I): HA 4.544 4.544 4.512 0.032 RESID 13 (I): C 175.220 175.220 174.950 0.270 RESID 13 (I): CA 59.980 59.980 60.527 -0.547 RESID 13 (I): CB 40.950 40.950 41.431 -0.481 RESID 13 (I): H 9.450 9.450 9.278 0.172 RESID 14 (T): N 121.520 121.520 122.573 -1.053 RESID 14 (T): HA 4.964 4.964 4.872 0.092 RESID 14 (T): C 173.790 173.790 173.842 -0.052 RESID 14 (T): CA 61.940 61.940 62.197 -0.257 RESID 14 (T): CB 69.650 69.650 69.803 -0.153 RESID 14 (T): H 8.710 8.710 8.466 0.244 RESID 15 (L): N 124.800 124.800 125.907 -1.107 RESID 15 (L): HA 4.780 4.780 4.844 -0.064 RESID 15 (L): C 174.670 174.670 175.052 -0.382 RESID 15 (L): CA 52.830 52.830 53.650 -0.820 RESID 15 (L): CB 47.070 47.070 45.223 1.847 RESID 15 (L): H 8.710 8.710 8.815 -0.105 RESID 16 (E): N 122.160 122.160 121.952 0.208 RESID 16 (E): HA 4.917 4.917 5.291 -0.374 RESID 16 (E): C 175.860 175.860 176.031 -0.171 RESID 16 (E): CA 54.820 54.820 55.040 -0.220 RESID 16 (E): CB 29.450 29.450 31.783 -2.333 RESID 16 (E): H 8.140 8.140 8.597 -0.457 RESID 17 (V): N 117.210 117.210 120.643 -3.433 RESID 17 (V): HA 4.714 4.714 4.913 -0.199 RESID 17 (V): C 174.160 174.160 174.824 -0.664 RESID 17 (V): CA 58.430 58.430 59.011 -0.581 RESID 17 (V): CB 36.400 36.400 35.964 0.437 RESID 17 (V): H 8.900 8.900 9.013 -0.113 RESID 18 (E): N 118.990 118.990 121.401 -2.411 RESID 18 (E): HA 5.079 5.079 4.798 0.281 RESID 18 (E): C 176.160 176.160 175.494 0.666 RESID 18 (E): CA 52.720 52.720 52.403 0.317 RESID 18 (E): CB 30.310 30.310 30.152 0.158 RESID 18 (E): H 8.640 8.640 8.851 -0.211 RESID 19 (P): HA 4.141 4.141 4.415 -0.274 RESID 19 (P): C 175.310 175.310 177.694 -2.384 RESID 19 (P): CA 65.470 65.470 64.911 0.559 RESID 19 (P): CB 31.950 31.950 31.855 0.095 RESID 20 (S): N 103.400 103.400 112.911 -9.511 RESID 20 (S): HA 4.370 4.370 4.294 0.076 RESID 20 (S): C 174.660 174.660 174.508 0.152 RESID 20 (S): CA 57.400 57.400 58.956 -1.556 RESID 20 (S): CB 63.370 63.370 62.848 0.522 RESID 20 (S): H 7.040 7.040 8.071 -1.031 RESID 21 (D): N 123.480 123.480 124.444 -0.964 RESID 21 (D): HA 4.695 4.695 4.692 0.003 RESID 21 (D): C 176.360 176.360 176.323 0.037 RESID 21 (D): CA 55.700 55.700 55.455 0.245 RESID 21 (D): CB 40.800 40.800 41.300 -0.500 RESID 21 (D): H 8.030 8.030 7.991 0.039 RESID 22 (T): N 108.800 108.800 112.358 -3.558 RESID 22 (T): HA 4.920 4.920 4.705 0.215 RESID 22 (T): C 176.750 176.750 176.280 0.470 RESID 22 (T): CA 59.690 59.690 61.771 -2.081 RESID 22 (T): CB 71.200 71.200 70.081 1.119 RESID 22 (T): H 7.900 7.900 8.210 -0.310 RESID 23 (I): N 121.190 121.190 123.076 -1.886 RESID 23 (I): HA 3.657 3.657 3.730 -0.073 RESID 23 (I): C 179.040 179.040 177.749 1.291 RESID 23 (I): CA 62.260 62.260 63.209 -0.950 RESID 23 (I): CB 34.350 34.350 36.251 -1.901 RESID 23 (I): H 8.560 8.560 9.020 -0.460 RESID 24 (E): N 120.830 120.830 120.934 -0.104 RESID 24 (E): HA 3.917 3.917 3.795 0.122 RESID 24 (E): C 178.640 178.640 178.599 0.041 RESID 24 (E): CA 60.220 60.220 60.264 -0.044 RESID 24 (E): CB 28.280 28.280 29.366 -1.085 RESID 24 (E): H 9.760 9.760 8.541 1.219 RESID 25 (N): N 120.570 120.570 116.929 3.641 RESID 25 (N): HA 4.525 4.525 4.580 -0.055 RESID 25 (N): C 178.380 178.380 177.917 0.463 RESID 25 (N): CA 56.060 56.060 55.720 0.340 RESID 25 (N): CB 38.450 38.450 38.716 -0.266 RESID 25 (N): H 7.920 7.920 7.543 0.377 RESID 26 (V): N 121.710 121.710 121.784 -0.074 RESID 26 (V): HA 3.397 3.397 3.585 -0.188 RESID 26 (V): C 177.950 177.950 177.691 0.259 RESID 26 (V): CA 67.660 67.660 66.917 0.743 RESID 26 (V): CB 30.840 30.840 31.477 -0.637 RESID 26 (V): H 8.070 8.070 8.523 -0.453 RESID 27 (K): N 118.860 118.860 120.443 -1.583 RESID 27 (K): HA 4.580 4.580 4.158 0.422 RESID 27 (K): C 180.550 180.550 179.175 1.375 RESID 27 (K): CA 59.250 59.250 59.767 -0.517 RESID 27 (K): CB 33.730 33.730 32.321 1.409 RESID 27 (K): H 8.560 8.560 8.538 0.022 RESID 28 (A): N 123.440 123.440 122.298 1.142 RESID 28 (A): HA 4.160 4.160 4.148 0.012 RESID 28 (A): C 180.300 180.300 179.372 0.928 RESID 28 (A): CA 55.370 55.370 54.944 0.426 RESID 28 (A): CB 17.710 17.710 18.392 -0.682 RESID 28 (A): H 8.060 8.060 8.517 -0.457 RESID 29 (K): N 119.940 119.940 119.017 0.923 RESID 29 (K): HA 4.207 4.207 4.002 0.205 RESID 29 (K): C 180.320 180.320 178.666 1.654 RESID 29 (K): CA 59.650 59.650 59.383 0.267 RESID 29 (K): CB 33.290 33.290 32.398 0.892 RESID 29 (K): H 7.850 7.850 7.878 -0.028 RESID 30 (I): N 121.080 121.080 118.838 2.242 RESID 30 (I): HA 3.507 3.507 3.740 -0.233 RESID 30 (I): C 178.310 178.310 177.223 1.087 RESID 30 (I): CA 66.150 66.150 64.513 1.637 RESID 30 (I): CB 36.800 36.800 38.270 -1.470 RESID 30 (I): H 8.280 8.280 8.063 0.217 RESID 31 (Q): N 123.490 123.490 120.901 2.589 RESID 31 (Q): HA 3.829 3.829 3.950 -0.121 RESID 31 (Q): C 178.890 178.890 178.268 0.622 RESID 31 (Q): CA 60.000 60.000 59.455 0.545 RESID 31 (Q): CB 27.720 27.720 28.564 -0.844 RESID 31 (Q): H 8.580 8.580 8.399 0.181 RESID 32 (D): N 119.360 119.360 119.278 0.082 RESID 32 (D): HA 4.354 4.354 4.404 -0.050 RESID 32 (D): C 177.250 177.250 177.465 -0.215 RESID 32 (D): CA 57.190 57.190 56.721 0.469 RESID 32 (D): CB 40.580 40.580 40.719 -0.139 RESID 32 (D): H 8.010 8.010 8.078 -0.068 RESID 33 (K): N 115.130 115.130 117.252 -2.122 RESID 33 (K): HA 4.337 4.337 4.480 -0.143 RESID 33 (K): C 177.870 177.870 177.920 -0.050 RESID 33 (K): CA 58.050 58.050 57.429 0.621 RESID 33 (K): CB 34.170 34.170 34.245 -0.076 RESID 33 (K): H 7.430 7.430 7.477 -0.047 RESID 34 (E): N 113.870 113.870 115.266 -1.396 RESID 34 (E): HA 4.625 4.625 4.465 0.160 RESID 34 (E): C 177.840 177.840 177.495 0.345 RESID 34 (E): CA 55.170 55.170 55.757 -0.587 RESID 34 (E): CB 32.660 32.660 31.905 0.755 RESID 34 (E): H 8.740 8.740 8.287 0.453 RESID 35 (G): N 108.650 108.650 108.780 -0.130 RESID 35 (G): C 173.960 173.960 174.036 -0.076 RESID 35 (G): CA 46.080 46.080 45.583 0.497 RESID 35 (G): H 8.530 8.530 8.393 0.137 RESID 36 (I): N 119.880 119.880 120.546 -0.666 RESID 36 (I): HA 4.445 4.445 4.381 0.064 RESID 36 (I): C 173.590 173.590 174.463 -0.873 RESID 36 (I): CA 57.750 57.750 56.309 1.441 RESID 36 (I): CB 40.580 40.580 36.854 3.726 RESID 36 (I): H 6.150 6.150 7.829 -1.679 RESID 37 (P): HA 4.634 4.634 4.702 -0.068 RESID 37 (P): C 176.940 176.940 175.969 0.971 RESID 37 (P): CA 61.660 61.660 61.946 -0.286 RESID 37 (P): CB 31.850 31.850 31.613 0.237 RESID 38 (P): HA 4.117 4.117 4.221 -0.104 RESID 38 (P): C 178.320 178.320 178.750 -0.430 RESID 38 (P): CA 66.260 66.260 65.548 0.712 RESID 38 (P): CB 32.890 32.890 31.866 1.024 RESID 39 (D): N 113.380 113.380 117.057 -3.677 RESID 39 (D): HA 4.430 4.430 4.331 0.099 RESID 39 (D): C 177.090 177.090 177.829 -0.739 RESID 39 (D): CA 55.640 55.640 57.284 -1.644 RESID 39 (D): CB 39.540 39.540 40.377 -0.837 RESID 39 (D): H 8.550 8.550 8.841 -0.291 RESID 40 (Q): N 116.780 116.780 117.169 -0.389 RESID 40 (Q): HA 4.464 4.464 4.191 0.273 RESID 40 (Q): C 175.380 175.380 175.733 -0.353 RESID 40 (Q): CA 55.640 55.640 57.026 -1.386 RESID 40 (Q): CB 30.140 30.140 29.463 0.676 RESID 40 (Q): H 7.820 7.820 7.873 -0.053 RESID 41 (Q): N 117.720 117.720 119.225 -1.505 RESID 41 (Q): HA 4.244 4.244 4.676 -0.432 RESID 41 (Q): C 176.300 176.300 175.175 1.125 RESID 41 (Q): CA 56.470 56.470 55.448 1.022 RESID 41 (Q): CB 31.650 31.650 29.510 2.140 RESID 41 (Q): H 7.480 7.480 7.352 0.128 RESID 42 (R): N 122.680 122.680 126.822 -4.142 RESID 42 (R): HA 4.500 4.500 4.525 -0.025 RESID 42 (R): C 174.050 174.050 174.191 -0.141 RESID 42 (R): CA 55.050 55.050 55.079 -0.029 RESID 42 (R): CB 31.750 31.750 31.775 -0.025 RESID 42 (R): H 8.530 8.530 8.766 -0.236 RESID 43 (L): N 124.040 124.040 128.401 -4.361 RESID 43 (L): C 175.290 175.290 175.767 -0.477 RESID 43 (L): CA 52.980 52.980 54.327 -1.347 RESID 43 (L): CB 45.790 45.790 42.898 2.892 RESID 43 (L): H 8.820 8.820 8.644 0.176 RESID 44 (I): N 121.920 121.920 122.786 -0.866 RESID 44 (I): HA 4.992 4.992 4.579 0.413 RESID 44 (I): C 176.060 176.060 174.276 1.784 RESID 44 (I): CA 58.980 58.980 60.468 -1.488 RESID 44 (I): CB 41.420 41.420 40.161 1.259 RESID 44 (I): H 9.030 9.030 8.957 0.073 RESID 45 (F): N 125.390 125.390 127.680 -2.290 RESID 45 (F): HA 5.045 5.045 5.044 0.001 RESID 45 (F): C 174.470 174.470 174.458 0.012 RESID 45 (F): CA 57.020 57.020 56.260 0.760 RESID 45 (F): CB 43.760 43.760 43.483 0.277 RESID 45 (F): H 8.830 8.830 8.622 0.208 RESID 46 (A): N 132.200 132.200 127.927 4.273 RESID 46 (A): HA 3.690 3.690 3.538 0.152 RESID 46 (A): C 177.290 177.290 177.683 -0.393 RESID 46 (A): CA 52.540 52.540 52.426 0.114 RESID 46 (A): CB 16.570 16.570 16.233 0.338 RESID 46 (A): H 8.810 8.810 8.462 0.348 RESID 47 (G): N 102.340 102.340 103.879 -1.539 RESID 47 (G): C 173.810 173.810 174.155 -0.345 RESID 47 (G): CA 45.350 45.350 44.932 0.418 RESID 47 (G): H 8.130 8.130 8.509 -0.379 RESID 48 (K): N 121.570 121.570 121.123 0.447 RESID 48 (K): HA 4.622 4.622 4.676 -0.054 RESID 48 (K): C 174.700 174.700 175.241 -0.541 RESID 48 (K): CA 54.550 54.550 54.509 0.041 RESID 48 (K): CB 34.530 34.530 34.294 0.235 RESID 48 (K): H 7.980 7.980 8.002 -0.022 RESID 49 (Q): N 122.410 122.410 125.668 -3.258 RESID 49 (Q): HA 4.560 4.560 4.555 0.005 RESID 49 (Q): C 175.670 175.670 175.478 0.192 RESID 49 (Q): CA 55.740 55.740 56.177 -0.437 RESID 49 (Q): CB 29.000 29.000 29.358 -0.358 RESID 49 (Q): H 8.600 8.600 8.560 0.040 RESID 50 (L): N 125.520 125.520 128.321 -2.801 RESID 50 (L): HA 4.090 4.090 4.132 -0.042 RESID 50 (L): C 176.660 176.660 175.178 1.482 RESID 50 (L): CA 54.240 54.240 53.538 0.702 RESID 50 (L): CB 41.570 41.570 42.416 -0.846 RESID 50 (L): H 8.530 8.530 8.434 0.096 RESID 51 (E): N 122.940 122.940 122.517 0.423 RESID 51 (E): HA 4.488 4.488 4.544 -0.056 RESID 51 (E): C 175.870 175.870 177.419 -1.549 RESID 51 (E): CA 55.960 55.960 54.479 1.481 RESID 51 (E): CB 31.570 31.570 33.125 -1.555 RESID 51 (E): H 8.400 8.400 7.708 0.692 RESID 52 (D): N 120.030 120.030 124.300 -4.270 RESID 52 (D): HA 4.359 4.359 4.376 -0.017 RESID 52 (D): C 177.330 177.330 177.110 0.220 RESID 52 (D): CA 56.960 56.960 57.941 -0.981 RESID 52 (D): CB 40.850 40.850 40.777 0.073 RESID 52 (D): H 8.160 8.160 8.844 -0.684 RESID 53 (G): N 106.660 106.660 105.166 1.494 RESID 53 (G): C 174.870 174.870 174.303 0.567 RESID 53 (G): CA 45.170 45.170 44.796 0.374 RESID 53 (G): H 9.390 9.390 8.467 0.923 RESID 54 (R): N 119.050 119.050 121.629 -2.579 RESID 54 (R): HA 4.695 4.695 4.543 0.152 RESID 54 (R): C 175.350 175.350 175.840 -0.490 RESID 54 (R): CA 54.390 54.390 54.747 -0.357 RESID 54 (R): CB 32.650 32.650 31.645 1.005 RESID 54 (R): H 7.460 7.460 7.514 -0.054 RESID 55 (T): N 108.400 108.400 111.548 -3.148 RESID 55 (T): HA 5.240 5.240 4.998 0.242 RESID 55 (T): C 176.560 176.560 176.303 0.257 RESID 55 (T): CA 59.690 59.690 60.304 -0.614 RESID 55 (T): CB 72.260 72.260 70.744 1.516 RESID 55 (T): H 8.730 8.730 9.000 -0.270 RESID 56 (L): N 117.920 117.920 120.843 -2.923 RESID 56 (L): HA 4.060 4.060 4.031 0.029 RESID 56 (L): C 180.810 180.810 178.900 1.910 RESID 56 (L): CA 58.710 58.710 58.227 0.483 RESID 56 (L): CB 40.370 40.370 41.420 -1.050 RESID 56 (L): H 8.140 8.140 8.716 -0.576 RESID 57 (S): N 113.330 113.330 115.353 -2.023 RESID 57 (S): HA 4.370 4.370 4.219 0.151 RESID 57 (S): C 178.310 178.310 176.873 1.437 RESID 57 (S): CA 61.080 61.080 62.208 -1.128 RESID 57 (S): CB 62.530 62.530 62.782 -0.252 RESID 57 (S): H 8.470 8.470 8.262 0.208 RESID 58 (D): N 124.190 124.190 122.296 1.894 RESID 58 (D): HA 4.296 4.296 4.346 -0.050 RESID 58 (D): C 177.400 177.400 177.363 0.037 RESID 58 (D): CA 57.180 57.180 56.855 0.325 RESID 58 (D): CB 40.100 40.100 40.453 -0.353 RESID 58 (D): H 7.930 7.930 7.617 0.313 RESID 59 (Y): N 115.510 115.510 115.958 -0.448 RESID 59 (Y): HA 4.670 4.670 4.578 0.092 RESID 59 (Y): C 174.700 174.700 174.378 0.322 RESID 59 (Y): CA 58.250 58.250 57.753 0.497 RESID 59 (Y): CB 40.070 40.070 37.770 2.300 RESID 59 (Y): H 7.250 7.250 7.450 -0.200 RESID 60 (N): N 115.900 115.900 115.155 0.745 RESID 60 (N): HA 4.355 4.355 4.357 -0.002 RESID 60 (N): C 174.340 174.340 174.594 -0.254 RESID 60 (N): CA 54.120 54.120 54.114 0.006 RESID 60 (N): CB 37.410 37.410 36.325 1.085 RESID 60 (N): H 8.150 8.150 7.693 0.457 RESID 61 (I): N 118.600 118.600 119.663 -1.063 RESID 61 (I): HA 3.393 3.393 3.894 -0.501 RESID 61 (I): C 174.610 174.610 175.389 -0.779 RESID 61 (I): CA 62.420 62.420 61.785 0.635 RESID 61 (I): CB 36.740 36.740 37.910 -1.170 RESID 61 (I): H 7.250 7.250 8.167 -0.917 RESID 62 (Q): N 124.740 124.740 126.581 -1.841 RESID 62 (Q): HA 4.506 4.506 4.718 -0.212 RESID 62 (Q): C 175.970 175.970 174.906 1.064 RESID 62 (Q): CA 53.660 53.660 52.949 0.711 RESID 62 (Q): CB 31.650 31.650 31.344 0.306 RESID 62 (Q): H 7.610 7.610 7.950 -0.340 RESID 63 (K): N 120.300 120.300 120.652 -0.352 RESID 63 (K): HA 4.001 4.001 4.142 -0.141 RESID 63 (K): C 175.810 175.810 177.360 -1.550 RESID 63 (K): CA 57.790 57.790 57.892 -0.102 RESID 63 (K): CB 32.650 32.650 32.159 0.491 RESID 63 (K): H 8.490 8.490 8.398 0.092 RESID 64 (E): N 113.950 113.950 119.353 -5.403 RESID 64 (E): HA 3.465 3.465 3.753 -0.288 RESID 64 (E): C 175.250 175.250 176.011 -0.761 RESID 64 (E): CA 57.890 57.890 57.921 -0.031 RESID 64 (E): CB 25.900 25.900 29.314 -3.414 RESID 64 (E): H 9.280 9.280 9.078 0.202 RESID 65 (S): N 114.730 114.730 116.297 -1.567 RESID 65 (S): HA 4.640 4.640 4.295 0.345 RESID 65 (S): C 172.160 172.160 173.709 -1.549 RESID 65 (S): CA 60.890 60.890 60.827 0.063 RESID 65 (S): CB 64.910 64.910 63.904 1.006 RESID 65 (S): H 7.670 7.670 7.258 0.412 RESID 66 (T): N 117.110 117.110 119.572 -2.462 RESID 66 (T): HA 5.270 5.270 5.272 -0.002 RESID 66 (T): C 173.950 173.950 174.279 -0.329 RESID 66 (T): CA 62.340 62.340 61.671 0.669 RESID 66 (T): CB 70.080 70.080 69.691 0.389 RESID 66 (T): H 8.730 8.730 8.410 0.320 RESID 67 (L): N 127.110 127.110 127.549 -0.439 RESID 67 (L): HA 5.060 5.060 4.746 0.314 RESID 67 (L): C 175.770 175.770 175.561 0.209 RESID 67 (L): CA 53.900 53.900 53.618 0.282 RESID 67 (L): CB 44.260 44.260 43.832 0.428 RESID 67 (L): H 9.410 9.410 9.233 0.177 RESID 68 (H): N 118.380 118.380 121.019 -2.639 RESID 68 (H): HA 5.240 5.240 5.416 -0.176 RESID 68 (H): C 173.150 173.150 173.737 -0.587 RESID 68 (H): CA 55.000 55.000 54.077 0.923 RESID 68 (H): CB 30.530 30.530 31.928 -1.398 RESID 68 (H): H 9.230 9.230 8.643 0.587 RESID 69 (L): N 124.460 124.460 130.180 -5.720 RESID 69 (L): HA 5.190 5.190 4.544 0.646 RESID 69 (L): C 175.270 175.270 174.049 1.221 RESID 69 (L): CA 53.890 53.890 53.969 -0.079 RESID 69 (L): CB 44.380 44.380 43.799 0.581 RESID 69 (L): H 8.340 8.340 8.299 0.041 RESID 70 (V): N 126.940 126.940 126.490 0.450 RESID 70 (V): HA 4.350 4.350 4.320 0.030 RESID 70 (V): C 174.000 174.000 174.433 -0.433 RESID 70 (V): CA 60.800 60.800 60.741 0.059 RESID 70 (V): CB 34.910 34.910 34.913 -0.002 RESID 70 (V): H 9.200 9.200 8.440 0.760 RESID 71 (L): N 123.130 123.130 124.169 -1.039 RESID 71 (L): HA 5.060 5.060 5.024 0.036 RESID 71 (L): C 177.830 177.830 177.362 0.468 RESID 71 (L): CA 53.940 53.940 53.880 0.060 RESID 71 (L): CB 42.850 42.850 44.102 -1.252 RESID 71 (L): H 8.120 8.120 8.539 -0.419 RESID 72 (R): N 123.490 123.490 124.767 -1.277 RESID 72 (R): HA 4.301 4.301 4.377 -0.076 RESID 72 (R): C 175.350 175.350 175.886 -0.536 RESID 72 (R): CA 55.610 55.610 56.173 -0.563 RESID 72 (R): CB 31.350 31.350 28.428 2.922 RESID 72 (R): H 8.580 8.580 8.681 -0.101 N HA C CA CB H RESID 3 (I): -1.814 -0.211 -0.696 0.395 0.212 -0.119 RESID 4 (F): -1.341 0.302 0.392 -0.650 -0.567 0.013 RESID 5 (V): 5.914 -0.516 0.652 0.829 -0.707 0.147 RESID 6 (K): -0.129 -0.095 1.296 0.039 -1.541 -0.300 RESID 7 (T): -2.179 0.111 1.389 0.069 -0.863 -0.296 RESID 8 (L): -2.956 -0.093 1.924 1.431 0.169 0.053 RESID 9 (T): -3.689 -0.014 0.164 -0.039 -0.403 0.102 RESID 10 (G): -1.352 ----- 0.341 0.726 ----- -0.015 RESID 11 (K): -0.486 -0.241 0.579 0.915 -1.183 -0.820 RESID 12 (T): 0.582 -0.049 0.295 0.862 -0.276 0.267 RESID 13 (I): -1.435 0.032 0.270 -0.547 -0.481 0.172 RESID 14 (T): -1.053 0.092 -0.052 -0.257 -0.153 0.244 RESID 15 (L): -1.107 -0.064 -0.382 -0.820 1.847 -0.105 RESID 16 (E): 0.208 -0.374 -0.171 -0.220 -2.333 -0.457 RESID 17 (V): -3.433 -0.199 -0.664 -0.581 0.437 -0.113 RESID 18 (E): -2.411 0.281 0.666 0.317 0.158 -0.211 RESID 19 (P): ----- -0.274 -2.384 0.559 0.095 ----- RESID 20 (S): -9.511 0.076 0.152 -1.556 0.522 -1.031 RESID 21 (D): -0.964 0.003 0.037 0.245 -0.500 0.039 RESID 22 (T): -3.558 0.215 0.470 -2.081 1.119 -0.310 RESID 23 (I): -1.886 -0.073 1.291 -0.950 -1.901 -0.460 RESID 24 (E): -0.104 0.122 0.041 -0.044 -1.085 1.219 RESID 25 (N): 3.641 -0.055 0.463 0.340 -0.266 0.377 RESID 26 (V): -0.074 -0.188 0.259 0.743 -0.637 -0.453 RESID 27 (K): -1.583 0.422 1.375 -0.517 1.409 0.022 RESID 28 (A): 1.142 0.012 0.928 0.426 -0.682 -0.457 RESID 29 (K): 0.923 0.205 1.654 0.267 0.892 -0.028 RESID 30 (I): 2.242 -0.233 1.087 1.637 -1.470 0.217 RESID 31 (Q): 2.589 -0.121 0.622 0.545 -0.844 0.181 RESID 32 (D): 0.082 -0.050 -0.215 0.469 -0.139 -0.068 RESID 33 (K): -2.122 -0.143 -0.050 0.621 -0.076 -0.047 RESID 34 (E): -1.396 0.160 0.345 -0.587 0.755 0.453 RESID 35 (G): -0.130 ----- -0.076 0.497 ----- 0.137 RESID 36 (I): -0.666 0.064 -0.873 1.441 3.726 -1.679 RESID 37 (P): ----- -0.068 0.971 -0.286 0.237 ----- RESID 38 (P): ----- -0.104 -0.430 0.712 1.024 ----- RESID 39 (D): -3.677 0.099 -0.739 -1.644 -0.837 -0.291 RESID 40 (Q): -0.389 0.273 -0.353 -1.386 0.676 -0.053 RESID 41 (Q): -1.505 -0.432 1.125 1.022 2.140 0.128 RESID 42 (R): -4.142 -0.025 -0.141 -0.029 -0.025 -0.236 RESID 43 (L): -4.361 ----- -0.477 -1.347 2.892 0.176 RESID 44 (I): -0.866 0.413 1.784 -1.488 1.259 0.073 RESID 45 (F): -2.290 0.001 0.012 0.760 0.277 0.208 RESID 46 (A): 4.273 0.152 -0.393 0.114 0.338 0.348 RESID 47 (G): -1.539 ----- -0.345 0.418 ----- -0.379 RESID 48 (K): 0.447 -0.054 -0.541 0.041 0.235 -0.022 RESID 49 (Q): -3.258 0.005 0.192 -0.437 -0.358 0.040 RESID 50 (L): -2.801 -0.042 1.482 0.702 -0.846 0.096 RESID 51 (E): 0.423 -0.056 -1.549 1.481 -1.555 0.692 RESID 52 (D): -4.270 -0.017 0.220 -0.981 0.073 -0.684 RESID 53 (G): 1.494 ----- 0.567 0.374 ----- 0.923 RESID 54 (R): -2.579 0.152 -0.490 -0.357 1.005 -0.054 RESID 55 (T): -3.148 0.242 0.257 -0.614 1.516 -0.270 RESID 56 (L): -2.923 0.029 1.910 0.483 -1.050 -0.576 RESID 57 (S): -2.023 0.151 1.437 -1.128 -0.252 0.208 RESID 58 (D): 1.894 -0.050 0.037 0.325 -0.353 0.313 RESID 59 (Y): -0.448 0.092 0.322 0.497 2.300 -0.200 RESID 60 (N): 0.745 -0.002 -0.254 0.006 1.085 0.457 RESID 61 (I): -1.063 -0.501 -0.779 0.635 -1.170 -0.917 RESID 62 (Q): -1.841 -0.212 1.064 0.711 0.306 -0.340 RESID 63 (K): -0.352 -0.141 -1.550 -0.102 0.491 0.092 RESID 64 (E): -5.403 -0.288 -0.761 -0.031 -3.414 0.202 RESID 65 (S): -1.567 0.345 -1.549 0.063 1.006 0.412 RESID 66 (T): -2.462 -0.002 -0.329 0.669 0.389 0.320 RESID 67 (L): -0.439 0.314 0.209 0.282 0.428 0.177 RESID 68 (H): -2.639 -0.176 -0.587 0.923 -1.398 0.587 RESID 69 (L): -5.720 0.646 1.221 -0.079 0.581 0.041 RESID 70 (V): 0.450 0.030 -0.433 0.059 -0.002 0.760 RESID 71 (L): -1.039 0.036 0.468 0.060 -1.252 -0.419 RESID 72 (R): -1.277 -0.076 -0.536 -0.563 2.922 -0.101 DATA CS_STAT_INFO N RMS: 2.642 ppm Count: 68 Average Difference: 1.189 +/- 2.377 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 74 Average Difference: -0.022 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.883 ppm Count: 71 Average Difference: -0.188 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 0.777 ppm Count: 71 Average Difference: -0.071 +/- 0.779 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 67 Average Difference: -0.048 +/- 1.240 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 68 Average Difference: 0.017 +/- 0.451 ppm ############################################################################ For conformer 213: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 124.164 -0.944 RESID 2 (Q): HA 5.249 5.249 5.428 -0.179 RESID 2 (Q): C 175.920 175.920 175.611 0.309 RESID 2 (Q): CA 55.080 55.080 54.509 0.571 RESID 2 (Q): CB 30.760 30.760 30.759 0.001 RESID 2 (Q): H 8.900 8.900 8.420 0.480 RESID 3 (I): N 115.340 115.340 115.478 -0.138 RESID 3 (I): HA 4.213 4.213 4.417 -0.204 RESID 3 (I): C 172.450 172.450 173.610 -1.160 RESID 3 (I): CA 59.570 59.570 58.984 0.586 RESID 3 (I): CB 42.210 42.210 41.886 0.324 RESID 3 (I): H 8.320 8.320 8.313 0.007 RESID 4 (F): N 118.110 118.110 119.189 -1.079 RESID 4 (F): HA 5.630 5.630 5.389 0.241 RESID 4 (F): C 175.320 175.320 174.930 0.390 RESID 4 (F): CA 55.210 55.210 55.493 -0.284 RESID 4 (F): CB 41.480 41.480 41.467 0.013 RESID 4 (F): H 8.610 8.610 8.495 0.115 RESID 5 (V): N 121.000 121.000 123.696 -2.696 RESID 5 (V): HA 4.725 4.725 4.513 0.212 RESID 5 (V): C 174.870 174.870 175.168 -0.298 RESID 5 (V): CA 60.620 60.620 61.521 -0.901 RESID 5 (V): CB 34.230 34.230 32.742 1.488 RESID 5 (V): H 9.300 9.300 9.345 -0.045 RESID 6 (K): N 127.520 127.520 128.361 -0.841 RESID 6 (K): HA 5.367 5.367 5.012 0.355 RESID 6 (K): C 177.140 177.140 176.583 0.557 RESID 6 (K): CA 54.520 54.520 54.914 -0.394 RESID 6 (K): CB 35.050 35.050 34.533 0.517 RESID 6 (K): H 8.820 8.820 8.699 0.121 RESID 7 (T): N 115.400 115.400 115.015 0.385 RESID 7 (T): HA 4.970 4.970 5.381 -0.411 RESID 7 (T): C 176.910 176.910 176.424 0.486 RESID 7 (T): CA 60.470 60.470 59.789 0.681 RESID 7 (T): CB 70.630 70.630 71.306 -0.676 RESID 7 (T): H 8.730 8.730 8.724 0.006 RESID 8 (L): N 121.330 121.330 121.117 0.213 RESID 8 (L): HA 4.310 4.310 4.339 -0.029 RESID 8 (L): C 178.800 178.800 177.352 1.448 RESID 8 (L): CA 57.580 57.580 56.472 1.108 RESID 8 (L): CB 41.970 41.970 42.286 -0.316 RESID 8 (L): H 9.100 9.100 8.967 0.133 RESID 9 (T): N 105.590 105.590 109.481 -3.891 RESID 9 (T): HA 4.428 4.428 4.405 0.023 RESID 9 (T): C 175.520 175.520 175.362 0.158 RESID 9 (T): CA 61.400 61.400 61.536 -0.136 RESID 9 (T): CB 69.140 69.140 69.229 -0.089 RESID 9 (T): H 7.630 7.630 7.394 0.236 RESID 10 (G): N 108.890 108.890 110.405 -1.515 RESID 10 (G): C 174.070 174.070 173.914 0.156 RESID 10 (G): CA 45.460 45.460 44.894 0.566 RESID 10 (G): H 7.810 7.810 7.593 0.217 RESID 11 (K): N 121.600 121.600 122.392 -0.792 RESID 11 (K): HA 4.361 4.361 4.504 -0.143 RESID 11 (K): C 175.940 175.940 175.327 0.613 RESID 11 (K): CA 56.280 56.280 56.127 0.153 RESID 11 (K): CB 33.200 33.200 33.748 -0.548 RESID 11 (K): H 7.280 7.280 7.697 -0.417 RESID 12 (T): N 120.440 120.440 120.737 -0.297 RESID 12 (T): HA 5.046 5.046 5.189 -0.143 RESID 12 (T): C 174.320 174.320 174.191 0.129 RESID 12 (T): CA 62.390 62.390 61.761 0.629 RESID 12 (T): CB 69.910 69.910 70.736 -0.826 RESID 12 (T): H 8.650 8.650 8.305 0.345 RESID 13 (I): N 127.110 127.110 126.778 0.332 RESID 13 (I): HA 4.544 4.544 4.427 0.117 RESID 13 (I): C 175.220 175.220 174.742 0.478 RESID 13 (I): CA 59.980 59.980 60.246 -0.266 RESID 13 (I): CB 40.950 40.950 42.240 -1.290 RESID 13 (I): H 9.450 9.450 9.265 0.185 RESID 14 (T): N 121.520 121.520 121.392 0.128 RESID 14 (T): HA 4.964 4.964 5.135 -0.171 RESID 14 (T): C 173.790 173.790 173.795 -0.005 RESID 14 (T): CA 61.940 61.940 61.815 0.125 RESID 14 (T): CB 69.650 69.650 70.016 -0.366 RESID 14 (T): H 8.710 8.710 8.467 0.243 RESID 15 (L): N 124.800 124.800 125.286 -0.486 RESID 15 (L): HA 4.780 4.780 4.727 0.053 RESID 15 (L): C 174.670 174.670 175.033 -0.363 RESID 15 (L): CA 52.830 52.830 53.848 -1.018 RESID 15 (L): CB 47.070 47.070 45.606 1.464 RESID 15 (L): H 8.710 8.710 8.716 -0.006 RESID 16 (E): N 122.160 122.160 124.864 -2.704 RESID 16 (E): HA 4.917 4.917 4.710 0.207 RESID 16 (E): C 175.860 175.860 175.835 0.025 RESID 16 (E): CA 54.820 54.820 55.870 -1.050 RESID 16 (E): CB 29.450 29.450 30.353 -0.903 RESID 16 (E): H 8.140 8.140 8.737 -0.597 RESID 17 (V): N 117.210 117.210 120.552 -3.342 RESID 17 (V): HA 4.714 4.714 4.787 -0.073 RESID 17 (V): C 174.160 174.160 174.447 -0.287 RESID 17 (V): CA 58.430 58.430 58.469 -0.039 RESID 17 (V): CB 36.400 36.400 35.056 1.343 RESID 17 (V): H 8.900 8.900 8.917 -0.017 RESID 18 (E): N 118.990 118.990 120.130 -1.140 RESID 18 (E): HA 5.079 5.079 4.740 0.339 RESID 18 (E): C 176.160 176.160 175.456 0.704 RESID 18 (E): CA 52.720 52.720 52.880 -0.160 RESID 18 (E): CB 30.310 30.310 30.342 -0.032 RESID 18 (E): H 8.640 8.640 8.577 0.063 RESID 19 (P): HA 4.141 4.141 4.219 -0.078 RESID 19 (P): C 175.310 175.310 177.388 -2.078 RESID 19 (P): CA 65.470 65.470 65.647 -0.177 RESID 19 (P): CB 31.950 31.950 31.975 -0.025 RESID 20 (S): N 103.400 103.400 108.676 -5.276 RESID 20 (S): HA 4.370 4.370 4.331 0.039 RESID 20 (S): C 174.660 174.660 174.313 0.347 RESID 20 (S): CA 57.400 57.400 58.166 -0.766 RESID 20 (S): CB 63.370 63.370 63.361 0.009 RESID 20 (S): H 7.040 7.040 7.865 -0.825 RESID 21 (D): N 123.480 123.480 125.304 -1.824 RESID 21 (D): HA 4.695 4.695 4.606 0.089 RESID 21 (D): C 176.360 176.360 176.114 0.246 RESID 21 (D): CA 55.700 55.700 55.623 0.076 RESID 21 (D): CB 40.800 40.800 41.241 -0.441 RESID 21 (D): H 8.030 8.030 7.614 0.416 RESID 22 (T): N 108.800 108.800 112.387 -3.587 RESID 22 (T): HA 4.920 4.920 4.847 0.073 RESID 22 (T): C 176.750 176.750 176.174 0.576 RESID 22 (T): CA 59.690 59.690 60.931 -1.240 RESID 22 (T): CB 71.200 71.200 70.985 0.215 RESID 22 (T): H 7.900 7.900 7.981 -0.081 RESID 23 (I): N 121.190 121.190 122.603 -1.413 RESID 23 (I): HA 3.657 3.657 3.763 -0.106 RESID 23 (I): C 179.040 179.040 177.787 1.253 RESID 23 (I): CA 62.260 62.260 63.185 -0.925 RESID 23 (I): CB 34.350 34.350 36.383 -2.033 RESID 23 (I): H 8.560 8.560 8.803 -0.243 RESID 24 (E): N 120.830 120.830 118.898 1.932 RESID 24 (E): HA 3.917 3.917 3.988 -0.071 RESID 24 (E): C 178.640 178.640 178.454 0.186 RESID 24 (E): CA 60.220 60.220 59.240 0.980 RESID 24 (E): CB 28.280 28.280 28.777 -0.497 RESID 24 (E): H 9.760 9.760 8.495 1.265 RESID 25 (N): N 120.570 120.570 118.689 1.881 RESID 25 (N): HA 4.525 4.525 4.561 -0.036 RESID 25 (N): C 178.380 178.380 177.420 0.960 RESID 25 (N): CA 56.060 56.060 55.927 0.133 RESID 25 (N): CB 38.450 38.450 39.115 -0.665 RESID 25 (N): H 7.920 7.920 7.538 0.382 RESID 26 (V): N 121.710 121.710 120.695 1.015 RESID 26 (V): HA 3.397 3.397 3.712 -0.315 RESID 26 (V): C 177.950 177.950 178.109 -0.159 RESID 26 (V): CA 67.660 67.660 66.410 1.250 RESID 26 (V): CB 30.840 30.840 31.228 -0.388 RESID 26 (V): H 8.070 8.070 8.277 -0.207 RESID 27 (K): N 118.860 118.860 120.264 -1.404 RESID 27 (K): HA 4.580 4.580 4.179 0.401 RESID 27 (K): C 180.550 180.550 179.135 1.415 RESID 27 (K): CA 59.250 59.250 59.874 -0.624 RESID 27 (K): CB 33.730 33.730 32.145 1.585 RESID 27 (K): H 8.560 8.560 8.479 0.081 RESID 28 (A): N 123.440 123.440 121.231 2.209 RESID 28 (A): HA 4.160 4.160 4.220 -0.060 RESID 28 (A): C 180.300 180.300 179.240 1.060 RESID 28 (A): CA 55.370 55.370 54.583 0.787 RESID 28 (A): CB 17.710 17.710 18.544 -0.834 RESID 28 (A): H 8.060 8.060 7.822 0.238 RESID 29 (K): N 119.940 119.940 119.297 0.643 RESID 29 (K): HA 4.207 4.207 4.047 0.160 RESID 29 (K): C 180.320 180.320 179.028 1.292 RESID 29 (K): CA 59.650 59.650 59.426 0.224 RESID 29 (K): CB 33.290 33.290 32.346 0.944 RESID 29 (K): H 7.850 7.850 8.083 -0.233 RESID 30 (I): N 121.080 121.080 120.267 0.813 RESID 30 (I): HA 3.507 3.507 3.656 -0.149 RESID 30 (I): C 178.310 178.310 177.218 1.092 RESID 30 (I): CA 66.150 66.150 65.363 0.787 RESID 30 (I): CB 36.800 36.800 37.806 -1.006 RESID 30 (I): H 8.280 8.280 7.663 0.617 RESID 31 (Q): N 123.490 123.490 120.397 3.093 RESID 31 (Q): HA 3.829 3.829 3.913 -0.084 RESID 31 (Q): C 178.890 178.890 178.151 0.739 RESID 31 (Q): CA 60.000 60.000 59.486 0.513 RESID 31 (Q): CB 27.720 27.720 28.487 -0.767 RESID 31 (Q): H 8.580 8.580 7.870 0.710 RESID 32 (D): N 119.360 119.360 120.351 -0.991 RESID 32 (D): HA 4.354 4.354 4.375 -0.021 RESID 32 (D): C 177.250 177.250 178.012 -0.762 RESID 32 (D): CA 57.190 57.190 57.052 0.138 RESID 32 (D): CB 40.580 40.580 40.776 -0.196 RESID 32 (D): H 8.010 8.010 8.082 -0.072 RESID 33 (K): N 115.130 115.130 116.954 -1.824 RESID 33 (K): HA 4.337 4.337 4.255 0.082 RESID 33 (K): C 177.870 177.870 177.888 -0.018 RESID 33 (K): CA 58.050 58.050 58.631 -0.581 RESID 33 (K): CB 34.170 34.170 33.292 0.877 RESID 33 (K): H 7.430 7.430 7.481 -0.051 RESID 34 (E): N 113.870 113.870 113.994 -0.124 RESID 34 (E): HA 4.625 4.625 4.485 0.140 RESID 34 (E): C 177.840 177.840 176.996 0.844 RESID 34 (E): CA 55.170 55.170 55.658 -0.488 RESID 34 (E): CB 32.660 32.660 31.713 0.947 RESID 34 (E): H 8.740 8.740 8.069 0.671 RESID 35 (G): N 108.650 108.650 109.555 -0.905 RESID 35 (G): C 173.960 173.960 174.354 -0.394 RESID 35 (G): CA 46.080 46.080 46.021 0.059 RESID 35 (G): H 8.530 8.530 8.167 0.363 RESID 36 (I): N 119.880 119.880 120.855 -0.975 RESID 36 (I): HA 4.445 4.445 4.346 0.099 RESID 36 (I): C 173.590 173.590 174.179 -0.589 RESID 36 (I): CA 57.750 57.750 56.295 1.455 RESID 36 (I): CB 40.580 40.580 37.401 3.179 RESID 36 (I): H 6.150 6.150 7.564 -1.414 RESID 37 (P): HA 4.634 4.634 4.616 0.018 RESID 37 (P): C 176.940 176.940 176.564 0.376 RESID 37 (P): CA 61.660 61.660 62.042 -0.382 RESID 37 (P): CB 31.850 31.850 31.600 0.250 RESID 38 (P): HA 4.117 4.117 4.279 -0.162 RESID 38 (P): C 178.320 178.320 178.434 -0.114 RESID 38 (P): CA 66.260 66.260 65.452 0.808 RESID 38 (P): CB 32.890 32.890 32.067 0.823 RESID 39 (D): N 113.380 113.380 118.065 -4.685 RESID 39 (D): HA 4.430 4.430 4.383 0.047 RESID 39 (D): C 177.090 177.090 177.750 -0.660 RESID 39 (D): CA 55.640 55.640 57.009 -1.369 RESID 39 (D): CB 39.540 39.540 40.661 -1.121 RESID 39 (D): H 8.550 8.550 8.682 -0.132 RESID 40 (Q): N 116.780 116.780 116.524 0.256 RESID 40 (Q): HA 4.464 4.464 4.445 0.019 RESID 40 (Q): C 175.380 175.380 175.971 -0.591 RESID 40 (Q): CA 55.640 55.640 56.029 -0.389 RESID 40 (Q): CB 30.140 30.140 29.669 0.470 RESID 40 (Q): H 7.820 7.820 8.090 -0.270 RESID 41 (Q): N 117.720 117.720 119.367 -1.647 RESID 41 (Q): HA 4.244 4.244 4.401 -0.157 RESID 41 (Q): C 176.300 176.300 175.690 0.610 RESID 41 (Q): CA 56.470 56.470 55.900 0.570 RESID 41 (Q): CB 31.650 31.650 29.428 2.222 RESID 41 (Q): H 7.480 7.480 7.296 0.184 RESID 42 (R): N 122.680 122.680 125.372 -2.692 RESID 42 (R): HA 4.500 4.500 4.576 -0.076 RESID 42 (R): C 174.050 174.050 174.801 -0.751 RESID 42 (R): CA 55.050 55.050 54.983 0.067 RESID 42 (R): CB 31.750 31.750 31.446 0.304 RESID 42 (R): H 8.530 8.530 9.109 -0.579 RESID 43 (L): N 124.040 124.040 126.554 -2.514 RESID 43 (L): C 175.290 175.290 175.952 -0.662 RESID 43 (L): CA 52.980 52.980 53.945 -0.965 RESID 43 (L): CB 45.790 45.790 43.252 2.538 RESID 43 (L): H 8.820 8.820 8.830 -0.010 RESID 44 (I): N 121.920 121.920 123.014 -1.094 RESID 44 (I): HA 4.992 4.992 5.198 -0.206 RESID 44 (I): C 176.060 176.060 174.773 1.287 RESID 44 (I): CA 58.980 58.980 58.419 0.562 RESID 44 (I): CB 41.420 41.420 38.703 2.717 RESID 44 (I): H 9.030 9.030 8.869 0.161 RESID 45 (F): N 125.390 125.390 128.174 -2.784 RESID 45 (F): HA 5.045 5.045 4.964 0.081 RESID 45 (F): C 174.470 174.470 174.578 -0.108 RESID 45 (F): CA 57.020 57.020 55.555 1.465 RESID 45 (F): CB 43.760 43.760 42.444 1.316 RESID 45 (F): H 8.830 8.830 8.691 0.139 RESID 46 (A): N 132.200 132.200 130.706 1.494 RESID 46 (A): HA 3.690 3.690 3.714 -0.024 RESID 46 (A): C 177.290 177.290 177.334 -0.044 RESID 46 (A): CA 52.540 52.540 52.663 -0.123 RESID 46 (A): CB 16.570 16.570 16.131 0.438 RESID 46 (A): H 8.810 8.810 9.381 -0.571 RESID 47 (G): N 102.340 102.340 104.182 -1.842 RESID 47 (G): C 173.810 173.810 174.292 -0.482 RESID 47 (G): CA 45.350 45.350 45.420 -0.070 RESID 47 (G): H 8.130 8.130 8.535 -0.405 RESID 48 (K): N 121.570 121.570 120.616 0.954 RESID 48 (K): HA 4.622 4.622 4.563 0.059 RESID 48 (K): C 174.700 174.700 175.147 -0.447 RESID 48 (K): CA 54.550 54.550 54.890 -0.340 RESID 48 (K): CB 34.530 34.530 34.938 -0.408 RESID 48 (K): H 7.980 7.980 7.951 0.029 RESID 49 (Q): N 122.410 122.410 122.865 -0.455 RESID 49 (Q): HA 4.560 4.560 4.574 -0.014 RESID 49 (Q): C 175.670 175.670 175.998 -0.328 RESID 49 (Q): CA 55.740 55.740 55.872 -0.132 RESID 49 (Q): CB 29.000 29.000 29.311 -0.310 RESID 49 (Q): H 8.600 8.600 8.555 0.045 RESID 50 (L): N 125.520 125.520 128.315 -2.795 RESID 50 (L): HA 4.090 4.090 4.255 -0.165 RESID 50 (L): C 176.660 176.660 175.681 0.979 RESID 50 (L): CA 54.240 54.240 54.506 -0.266 RESID 50 (L): CB 41.570 41.570 42.658 -1.088 RESID 50 (L): H 8.530 8.530 8.279 0.251 RESID 51 (E): N 122.940 122.940 121.838 1.102 RESID 51 (E): HA 4.488 4.488 4.590 -0.102 RESID 51 (E): C 175.870 175.870 176.790 -0.920 RESID 51 (E): CA 55.960 55.960 54.955 1.005 RESID 51 (E): CB 31.570 31.570 32.276 -0.706 RESID 51 (E): H 8.400 8.400 8.725 -0.325 RESID 52 (D): N 120.030 120.030 127.129 -7.099 RESID 52 (D): HA 4.359 4.359 4.496 -0.137 RESID 52 (D): C 177.330 177.330 177.392 -0.062 RESID 52 (D): CA 56.960 56.960 57.595 -0.635 RESID 52 (D): CB 40.850 40.850 41.039 -0.189 RESID 52 (D): H 8.160 8.160 8.854 -0.694 RESID 53 (G): N 106.660 106.660 106.780 -0.120 RESID 53 (G): C 174.870 174.870 173.944 0.926 RESID 53 (G): CA 45.170 45.170 44.829 0.341 RESID 53 (G): H 9.390 9.390 8.489 0.901 RESID 54 (R): N 119.050 119.050 119.176 -0.126 RESID 54 (R): HA 4.695 4.695 4.678 0.017 RESID 54 (R): C 175.350 175.350 175.058 0.292 RESID 54 (R): CA 54.390 54.390 53.834 0.556 RESID 54 (R): CB 32.650 32.650 32.472 0.178 RESID 54 (R): H 7.460 7.460 7.571 -0.111 RESID 55 (T): N 108.400 108.400 110.634 -2.234 RESID 55 (T): HA 5.240 5.240 5.258 -0.018 RESID 55 (T): C 176.560 176.560 176.193 0.367 RESID 55 (T): CA 59.690 59.690 59.558 0.132 RESID 55 (T): CB 72.260 72.260 71.382 0.879 RESID 55 (T): H 8.730 8.730 7.904 0.826 RESID 56 (L): N 117.920 117.920 121.299 -3.379 RESID 56 (L): HA 4.060 4.060 3.947 0.113 RESID 56 (L): C 180.810 180.810 178.849 1.961 RESID 56 (L): CA 58.710 58.710 58.198 0.512 RESID 56 (L): CB 40.370 40.370 41.553 -1.183 RESID 56 (L): H 8.140 8.140 8.630 -0.490 RESID 57 (S): N 113.330 113.330 114.014 -0.684 RESID 57 (S): HA 4.370 4.370 4.205 0.165 RESID 57 (S): C 178.310 178.310 176.827 1.483 RESID 57 (S): CA 61.080 61.080 61.158 -0.078 RESID 57 (S): CB 62.530 62.530 62.715 -0.186 RESID 57 (S): H 8.470 8.470 8.571 -0.101 RESID 58 (D): N 124.190 124.190 122.710 1.480 RESID 58 (D): HA 4.296 4.296 4.373 -0.077 RESID 58 (D): C 177.400 177.400 177.450 -0.050 RESID 58 (D): CA 57.180 57.180 56.451 0.729 RESID 58 (D): CB 40.100 40.100 40.746 -0.646 RESID 58 (D): H 7.930 7.930 7.575 0.355 RESID 59 (Y): N 115.510 115.510 115.864 -0.354 RESID 59 (Y): HA 4.670 4.670 4.625 0.045 RESID 59 (Y): C 174.700 174.700 174.867 -0.167 RESID 59 (Y): CA 58.250 58.250 57.747 0.503 RESID 59 (Y): CB 40.070 40.070 37.636 2.434 RESID 59 (Y): H 7.250 7.250 7.288 -0.038 RESID 60 (N): N 115.900 115.900 116.704 -0.804 RESID 60 (N): HA 4.355 4.355 4.346 0.009 RESID 60 (N): C 174.340 174.340 174.437 -0.097 RESID 60 (N): CA 54.120 54.120 54.149 -0.029 RESID 60 (N): CB 37.410 37.410 37.522 -0.112 RESID 60 (N): H 8.150 8.150 7.600 0.550 RESID 61 (I): N 118.600 118.600 119.418 -0.818 RESID 61 (I): HA 3.393 3.393 4.055 -0.662 RESID 61 (I): C 174.610 174.610 175.011 -0.401 RESID 61 (I): CA 62.420 62.420 61.456 0.963 RESID 61 (I): CB 36.740 36.740 38.093 -1.353 RESID 61 (I): H 7.250 7.250 8.255 -1.005 RESID 62 (Q): N 124.740 124.740 125.654 -0.914 RESID 62 (Q): HA 4.506 4.506 4.878 -0.372 RESID 62 (Q): C 175.970 175.970 175.606 0.364 RESID 62 (Q): CA 53.660 53.660 53.250 0.410 RESID 62 (Q): CB 31.650 31.650 32.284 -0.634 RESID 62 (Q): H 7.610 7.610 8.110 -0.500 RESID 63 (K): N 120.300 120.300 120.926 -0.626 RESID 63 (K): HA 4.001 4.001 3.972 0.029 RESID 63 (K): C 175.810 175.810 176.787 -0.977 RESID 63 (K): CA 57.790 57.790 57.792 -0.002 RESID 63 (K): CB 32.650 32.650 31.910 0.740 RESID 63 (K): H 8.490 8.490 8.592 -0.102 RESID 64 (E): N 113.950 113.950 119.537 -5.587 RESID 64 (E): HA 3.465 3.465 3.481 -0.016 RESID 64 (E): C 175.250 175.250 176.189 -0.939 RESID 64 (E): CA 57.890 57.890 57.707 0.183 RESID 64 (E): CB 25.900 25.900 28.390 -2.490 RESID 64 (E): H 9.280 9.280 8.706 0.574 RESID 65 (S): N 114.730 114.730 115.167 -0.437 RESID 65 (S): HA 4.640 4.640 4.544 0.096 RESID 65 (S): C 172.160 172.160 173.788 -1.628 RESID 65 (S): CA 60.890 60.890 60.114 0.776 RESID 65 (S): CB 64.910 64.910 64.596 0.314 RESID 65 (S): H 7.670 7.670 7.198 0.472 RESID 66 (T): N 117.110 117.110 120.105 -2.995 RESID 66 (T): HA 5.270 5.270 5.274 -0.004 RESID 66 (T): C 173.950 173.950 174.186 -0.236 RESID 66 (T): CA 62.340 62.340 61.852 0.488 RESID 66 (T): CB 70.080 70.080 70.112 -0.032 RESID 66 (T): H 8.730 8.730 8.483 0.247 RESID 67 (L): N 127.110 127.110 126.937 0.173 RESID 67 (L): HA 5.060 5.060 5.175 -0.115 RESID 67 (L): C 175.770 175.770 176.061 -0.291 RESID 67 (L): CA 53.900 53.900 53.796 0.104 RESID 67 (L): CB 44.260 44.260 44.887 -0.627 RESID 67 (L): H 9.410 9.410 9.199 0.211 RESID 68 (H): N 118.380 118.380 114.629 3.751 RESID 68 (H): HA 5.240 5.240 5.223 0.017 RESID 68 (H): C 173.150 173.150 173.667 -0.517 RESID 68 (H): CA 55.000 55.000 55.765 -0.765 RESID 68 (H): CB 30.530 30.530 33.225 -2.696 RESID 68 (H): H 9.230 9.230 8.406 0.824 RESID 69 (L): N 124.460 124.460 126.064 -1.604 RESID 69 (L): HA 5.190 5.190 5.197 -0.007 RESID 69 (L): C 175.270 175.270 174.700 0.570 RESID 69 (L): CA 53.890 53.890 53.947 -0.056 RESID 69 (L): CB 44.380 44.380 44.078 0.302 RESID 69 (L): H 8.340 8.340 8.484 -0.144 RESID 70 (V): N 126.940 126.940 127.073 -0.133 RESID 70 (V): HA 4.350 4.350 4.393 -0.043 RESID 70 (V): C 174.000 174.000 174.490 -0.490 RESID 70 (V): CA 60.800 60.800 60.769 0.031 RESID 70 (V): CB 34.910 34.910 35.424 -0.514 RESID 70 (V): H 9.200 9.200 8.655 0.545 RESID 71 (L): N 123.130 123.130 124.832 -1.702 RESID 71 (L): HA 5.060 5.060 5.248 -0.188 RESID 71 (L): C 177.830 177.830 177.037 0.793 RESID 71 (L): CA 53.940 53.940 54.062 -0.122 RESID 71 (L): CB 42.850 42.850 42.850 -0.000 RESID 71 (L): H 8.120 8.120 8.427 -0.307 RESID 72 (R): N 123.490 123.490 124.300 -0.810 RESID 72 (R): HA 4.301 4.301 4.553 -0.252 RESID 72 (R): C 175.350 175.350 175.646 -0.296 RESID 72 (R): CA 55.610 55.610 55.613 -0.003 RESID 72 (R): CB 31.350 31.350 30.975 0.375 RESID 72 (R): H 8.580 8.580 8.630 -0.050 N HA C CA CB H RESID 3 (I): -0.138 -0.204 -1.160 0.586 0.324 0.007 RESID 4 (F): -1.079 0.241 0.390 -0.284 0.013 0.115 RESID 5 (V): -2.696 0.212 -0.298 -0.901 1.488 -0.045 RESID 6 (K): -0.841 0.355 0.557 -0.394 0.517 0.121 RESID 7 (T): 0.385 -0.411 0.486 0.681 -0.676 0.006 RESID 8 (L): 0.213 -0.029 1.448 1.108 -0.316 0.133 RESID 9 (T): -3.891 0.023 0.158 -0.136 -0.089 0.236 RESID 10 (G): -1.515 ----- 0.156 0.566 ----- 0.217 RESID 11 (K): -0.792 -0.143 0.613 0.153 -0.548 -0.417 RESID 12 (T): -0.297 -0.143 0.129 0.629 -0.826 0.345 RESID 13 (I): 0.332 0.117 0.478 -0.266 -1.290 0.185 RESID 14 (T): 0.128 -0.171 -0.005 0.125 -0.366 0.243 RESID 15 (L): -0.486 0.053 -0.363 -1.018 1.464 -0.006 RESID 16 (E): -2.704 0.207 0.025 -1.050 -0.903 -0.597 RESID 17 (V): -3.342 -0.073 -0.287 -0.039 1.343 -0.017 RESID 18 (E): -1.140 0.339 0.704 -0.160 -0.032 0.063 RESID 19 (P): ----- -0.078 -2.078 -0.177 -0.025 ----- RESID 20 (S): -5.276 0.039 0.347 -0.766 0.009 -0.825 RESID 21 (D): -1.824 0.089 0.246 0.076 -0.441 0.416 RESID 22 (T): -3.587 0.073 0.576 -1.240 0.215 -0.081 RESID 23 (I): -1.413 -0.106 1.253 -0.925 -2.033 -0.243 RESID 24 (E): 1.932 -0.071 0.186 0.980 -0.497 1.265 RESID 25 (N): 1.881 -0.036 0.960 0.133 -0.665 0.382 RESID 26 (V): 1.015 -0.315 -0.159 1.250 -0.388 -0.207 RESID 27 (K): -1.404 0.401 1.415 -0.624 1.585 0.081 RESID 28 (A): 2.209 -0.060 1.060 0.787 -0.834 0.238 RESID 29 (K): 0.643 0.160 1.292 0.224 0.944 -0.233 RESID 30 (I): 0.813 -0.149 1.092 0.787 -1.006 0.617 RESID 31 (Q): 3.093 -0.084 0.739 0.513 -0.767 0.710 RESID 32 (D): -0.991 -0.021 -0.762 0.138 -0.196 -0.072 RESID 33 (K): -1.824 0.082 -0.018 -0.581 0.877 -0.051 RESID 34 (E): -0.124 0.140 0.844 -0.488 0.947 0.671 RESID 35 (G): -0.905 ----- -0.394 0.059 ----- 0.363 RESID 36 (I): -0.975 0.099 -0.589 1.455 3.179 -1.414 RESID 37 (P): ----- 0.018 0.376 -0.382 0.250 ----- RESID 38 (P): ----- -0.162 -0.114 0.808 0.823 ----- RESID 39 (D): -4.685 0.047 -0.660 -1.369 -1.121 -0.132 RESID 40 (Q): 0.256 0.019 -0.591 -0.389 0.470 -0.270 RESID 41 (Q): -1.647 -0.157 0.610 0.570 2.222 0.184 RESID 42 (R): -2.692 -0.076 -0.751 0.067 0.304 -0.579 RESID 43 (L): -2.514 ----- -0.662 -0.965 2.538 -0.010 RESID 44 (I): -1.094 -0.206 1.287 0.562 2.717 0.161 RESID 45 (F): -2.784 0.081 -0.108 1.465 1.316 0.139 RESID 46 (A): 1.494 -0.024 -0.044 -0.123 0.438 -0.571 RESID 47 (G): -1.842 ----- -0.482 -0.070 ----- -0.405 RESID 48 (K): 0.954 0.059 -0.447 -0.340 -0.408 0.029 RESID 49 (Q): -0.455 -0.014 -0.328 -0.132 -0.310 0.045 RESID 50 (L): -2.795 -0.165 0.979 -0.266 -1.088 0.251 RESID 51 (E): 1.102 -0.102 -0.920 1.005 -0.706 -0.325 RESID 52 (D): -7.099 -0.137 -0.062 -0.635 -0.189 -0.694 RESID 53 (G): -0.120 ----- 0.926 0.341 ----- 0.901 RESID 54 (R): -0.126 0.017 0.292 0.556 0.178 -0.111 RESID 55 (T): -2.234 -0.018 0.367 0.132 0.879 0.826 RESID 56 (L): -3.379 0.113 1.961 0.512 -1.183 -0.490 RESID 57 (S): -0.684 0.165 1.483 -0.078 -0.186 -0.101 RESID 58 (D): 1.480 -0.077 -0.050 0.729 -0.646 0.355 RESID 59 (Y): -0.354 0.045 -0.167 0.503 2.434 -0.038 RESID 60 (N): -0.804 0.009 -0.097 -0.029 -0.112 0.550 RESID 61 (I): -0.818 -0.662 -0.401 0.963 -1.353 -1.005 RESID 62 (Q): -0.914 -0.372 0.364 0.410 -0.634 -0.500 RESID 63 (K): -0.626 0.029 -0.977 -0.002 0.740 -0.102 RESID 64 (E): -5.587 -0.016 -0.939 0.183 -2.490 0.574 RESID 65 (S): -0.437 0.096 -1.628 0.776 0.314 0.472 RESID 66 (T): -2.995 -0.004 -0.236 0.488 -0.032 0.247 RESID 67 (L): 0.173 -0.115 -0.291 0.104 -0.627 0.211 RESID 68 (H): 3.751 0.017 -0.517 -0.765 -2.696 0.824 RESID 69 (L): -1.604 -0.007 0.570 -0.056 0.302 -0.144 RESID 70 (V): -0.133 -0.043 -0.490 0.031 -0.514 0.545 RESID 71 (L): -1.702 -0.188 0.793 -0.122 -0.000 -0.307 RESID 72 (R): -0.810 -0.252 -0.296 -0.003 0.375 -0.050 DATA CS_STAT_INFO N RMS: 2.177 ppm Count: 68 Average Difference: 0.989 +/- 1.954 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 74 Average Difference: -0.015 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.763 ppm Count: 71 Average Difference: -0.114 +/- 0.760 ppm DATA CS_STAT_INFO CA RMS: 0.638 ppm Count: 71 Average Difference: -0.088 +/- 0.636 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 67 Average Difference: -0.045 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 68 Average Difference: -0.047 +/- 0.459 ppm ############################################################################ For conformer 214: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.961 2.259 RESID 2 (Q): HA 5.249 5.249 5.337 -0.088 RESID 2 (Q): C 175.920 175.920 175.296 0.624 RESID 2 (Q): CA 55.080 55.080 54.849 0.231 RESID 2 (Q): CB 30.760 30.760 29.421 1.339 RESID 2 (Q): H 8.900 8.900 8.443 0.457 RESID 3 (I): N 115.340 115.340 116.975 -1.635 RESID 3 (I): HA 4.213 4.213 4.330 -0.117 RESID 3 (I): C 172.450 172.450 173.414 -0.964 RESID 3 (I): CA 59.570 59.570 58.721 0.849 RESID 3 (I): CB 42.210 42.210 41.843 0.367 RESID 3 (I): H 8.320 8.320 8.433 -0.113 RESID 4 (F): N 118.110 118.110 118.834 -0.724 RESID 4 (F): HA 5.630 5.630 5.641 -0.011 RESID 4 (F): C 175.320 175.320 175.141 0.179 RESID 4 (F): CA 55.210 55.210 55.211 -0.001 RESID 4 (F): CB 41.480 41.480 41.493 -0.013 RESID 4 (F): H 8.610 8.610 8.138 0.472 RESID 5 (V): N 121.000 121.000 121.742 -0.742 RESID 5 (V): HA 4.725 4.725 4.529 0.196 RESID 5 (V): C 174.870 174.870 174.309 0.561 RESID 5 (V): CA 60.620 60.620 60.998 -0.378 RESID 5 (V): CB 34.230 34.230 33.985 0.245 RESID 5 (V): H 9.300 9.300 9.141 0.159 RESID 6 (K): N 127.520 127.520 130.232 -2.712 RESID 6 (K): HA 5.367 5.367 5.246 0.121 RESID 6 (K): C 177.140 177.140 175.994 1.146 RESID 6 (K): CA 54.520 54.520 54.544 -0.024 RESID 6 (K): CB 35.050 35.050 35.630 -0.580 RESID 6 (K): H 8.820 8.820 9.355 -0.535 RESID 7 (T): N 115.400 115.400 118.705 -3.305 RESID 7 (T): HA 4.970 4.970 5.078 -0.108 RESID 7 (T): C 176.910 176.910 176.219 0.691 RESID 7 (T): CA 60.470 60.470 60.280 0.190 RESID 7 (T): CB 70.630 70.630 70.942 -0.312 RESID 7 (T): H 8.730 8.730 8.825 -0.095 RESID 8 (L): N 121.330 121.330 122.675 -1.345 RESID 8 (L): HA 4.310 4.310 4.412 -0.102 RESID 8 (L): C 178.800 178.800 177.390 1.410 RESID 8 (L): CA 57.580 57.580 56.996 0.584 RESID 8 (L): CB 41.970 41.970 42.334 -0.364 RESID 8 (L): H 9.100 9.100 8.515 0.585 RESID 9 (T): N 105.590 105.590 109.240 -3.650 RESID 9 (T): HA 4.428 4.428 4.366 0.062 RESID 9 (T): C 175.520 175.520 175.505 0.015 RESID 9 (T): CA 61.400 61.400 61.788 -0.388 RESID 9 (T): CB 69.140 69.140 69.643 -0.503 RESID 9 (T): H 7.630 7.630 7.619 0.011 RESID 10 (G): N 108.890 108.890 110.698 -1.808 RESID 10 (G): C 174.070 174.070 173.614 0.456 RESID 10 (G): CA 45.460 45.460 44.750 0.710 RESID 10 (G): H 7.810 7.810 7.876 -0.066 RESID 11 (K): N 121.600 121.600 122.333 -0.733 RESID 11 (K): HA 4.361 4.361 4.489 -0.128 RESID 11 (K): C 175.940 175.940 175.349 0.591 RESID 11 (K): CA 56.280 56.280 55.840 0.440 RESID 11 (K): CB 33.200 33.200 33.659 -0.459 RESID 11 (K): H 7.280 7.280 7.681 -0.401 RESID 12 (T): N 120.440 120.440 119.794 0.646 RESID 12 (T): HA 5.046 5.046 5.001 0.045 RESID 12 (T): C 174.320 174.320 174.399 -0.079 RESID 12 (T): CA 62.390 62.390 62.084 0.306 RESID 12 (T): CB 69.910 69.910 70.056 -0.146 RESID 12 (T): H 8.650 8.650 8.239 0.411 RESID 13 (I): N 127.110 127.110 125.812 1.298 RESID 13 (I): HA 4.544 4.544 4.460 0.085 RESID 13 (I): C 175.220 175.220 175.036 0.184 RESID 13 (I): CA 59.980 59.980 60.059 -0.078 RESID 13 (I): CB 40.950 40.950 41.601 -0.651 RESID 13 (I): H 9.450 9.450 8.672 0.778 RESID 14 (T): N 121.520 121.520 120.959 0.561 RESID 14 (T): HA 4.964 4.964 5.240 -0.276 RESID 14 (T): C 173.790 173.790 173.978 -0.188 RESID 14 (T): CA 61.940 61.940 62.082 -0.142 RESID 14 (T): CB 69.650 69.650 69.885 -0.235 RESID 14 (T): H 8.710 8.710 8.500 0.210 RESID 15 (L): N 124.800 124.800 126.732 -1.932 RESID 15 (L): HA 4.780 4.780 4.760 0.020 RESID 15 (L): C 174.670 174.670 175.187 -0.517 RESID 15 (L): CA 52.830 52.830 53.610 -0.780 RESID 15 (L): CB 47.070 47.070 46.259 0.811 RESID 15 (L): H 8.710 8.710 8.731 -0.021 RESID 16 (E): N 122.160 122.160 123.007 -0.847 RESID 16 (E): HA 4.917 4.917 5.020 -0.103 RESID 16 (E): C 175.860 175.860 175.832 0.028 RESID 16 (E): CA 54.820 54.820 55.437 -0.617 RESID 16 (E): CB 29.450 29.450 30.828 -1.377 RESID 16 (E): H 8.140 8.140 8.629 -0.489 RESID 17 (V): N 117.210 117.210 120.920 -3.710 RESID 17 (V): HA 4.714 4.714 5.018 -0.304 RESID 17 (V): C 174.160 174.160 175.171 -1.011 RESID 17 (V): CA 58.430 58.430 58.809 -0.379 RESID 17 (V): CB 36.400 36.400 35.849 0.551 RESID 17 (V): H 8.900 8.900 9.057 -0.157 RESID 18 (E): N 118.990 118.990 121.507 -2.517 RESID 18 (E): HA 5.079 5.079 4.887 0.192 RESID 18 (E): C 176.160 176.160 175.658 0.502 RESID 18 (E): CA 52.720 52.720 52.880 -0.160 RESID 18 (E): CB 30.310 30.310 30.973 -0.663 RESID 18 (E): H 8.640 8.640 8.572 0.068 RESID 19 (P): HA 4.141 4.141 4.384 -0.243 RESID 19 (P): C 175.310 175.310 177.675 -2.365 RESID 19 (P): CA 65.470 65.470 65.136 0.334 RESID 19 (P): CB 31.950 31.950 32.007 -0.057 RESID 20 (S): N 103.400 103.400 110.256 -6.856 RESID 20 (S): HA 4.370 4.370 4.327 0.043 RESID 20 (S): C 174.660 174.660 174.471 0.189 RESID 20 (S): CA 57.400 57.400 58.546 -1.146 RESID 20 (S): CB 63.370 63.370 62.842 0.528 RESID 20 (S): H 7.040 7.040 7.988 -0.948 RESID 21 (D): N 123.480 123.480 124.620 -1.140 RESID 21 (D): HA 4.695 4.695 4.604 0.091 RESID 21 (D): C 176.360 176.360 176.405 -0.045 RESID 21 (D): CA 55.700 55.700 55.283 0.417 RESID 21 (D): CB 40.800 40.800 41.377 -0.577 RESID 21 (D): H 8.030 8.030 7.709 0.321 RESID 22 (T): N 108.800 108.800 113.668 -4.868 RESID 22 (T): HA 4.920 4.920 4.881 0.039 RESID 22 (T): C 176.750 176.750 176.361 0.389 RESID 22 (T): CA 59.690 59.690 60.846 -1.155 RESID 22 (T): CB 71.200 71.200 70.996 0.204 RESID 22 (T): H 7.900 7.900 8.391 -0.491 RESID 23 (I): N 121.190 121.190 122.547 -1.357 RESID 23 (I): HA 3.657 3.657 3.775 -0.118 RESID 23 (I): C 179.040 179.040 178.012 1.028 RESID 23 (I): CA 62.260 62.260 63.383 -1.123 RESID 23 (I): CB 34.350 34.350 36.276 -1.925 RESID 23 (I): H 8.560 8.560 8.556 0.004 RESID 24 (E): N 120.830 120.830 120.853 -0.023 RESID 24 (E): HA 3.917 3.917 3.975 -0.058 RESID 24 (E): C 178.640 178.640 178.598 0.042 RESID 24 (E): CA 60.220 60.220 59.915 0.305 RESID 24 (E): CB 28.280 28.280 29.164 -0.884 RESID 24 (E): H 9.760 9.760 8.301 1.459 RESID 25 (N): N 120.570 120.570 118.357 2.213 RESID 25 (N): HA 4.525 4.525 4.492 0.033 RESID 25 (N): C 178.380 178.380 177.959 0.421 RESID 25 (N): CA 56.060 56.060 56.286 -0.226 RESID 25 (N): CB 38.450 38.450 38.438 0.012 RESID 25 (N): H 7.920 7.920 7.769 0.151 RESID 26 (V): N 121.710 121.710 121.351 0.359 RESID 26 (V): HA 3.397 3.397 3.621 -0.224 RESID 26 (V): C 177.950 177.950 177.627 0.323 RESID 26 (V): CA 67.660 67.660 66.546 1.114 RESID 26 (V): CB 30.840 30.840 31.199 -0.359 RESID 26 (V): H 8.070 8.070 8.162 -0.092 RESID 27 (K): N 118.860 118.860 120.368 -1.508 RESID 27 (K): HA 4.580 4.580 4.147 0.433 RESID 27 (K): C 180.550 180.550 179.319 1.231 RESID 27 (K): CA 59.250 59.250 59.866 -0.616 RESID 27 (K): CB 33.730 33.730 32.129 1.601 RESID 27 (K): H 8.560 8.560 8.376 0.184 RESID 28 (A): N 123.440 123.440 121.711 1.729 RESID 28 (A): HA 4.160 4.160 4.004 0.156 RESID 28 (A): C 180.300 180.300 179.106 1.194 RESID 28 (A): CA 55.370 55.370 55.211 0.159 RESID 28 (A): CB 17.710 17.710 18.425 -0.715 RESID 28 (A): H 8.060 8.060 8.461 -0.401 RESID 29 (K): N 119.940 119.940 119.668 0.272 RESID 29 (K): HA 4.207 4.207 3.973 0.234 RESID 29 (K): C 180.320 180.320 179.157 1.163 RESID 29 (K): CA 59.650 59.650 59.490 0.160 RESID 29 (K): CB 33.290 33.290 32.329 0.961 RESID 29 (K): H 7.850 7.850 7.776 0.074 RESID 30 (I): N 121.080 121.080 120.355 0.725 RESID 30 (I): HA 3.507 3.507 3.590 -0.083 RESID 30 (I): C 178.310 178.310 177.572 0.738 RESID 30 (I): CA 66.150 66.150 65.174 0.976 RESID 30 (I): CB 36.800 36.800 37.589 -0.789 RESID 30 (I): H 8.280 8.280 8.479 -0.199 RESID 31 (Q): N 123.490 123.490 120.648 2.842 RESID 31 (Q): HA 3.829 3.829 3.997 -0.168 RESID 31 (Q): C 178.890 178.890 178.541 0.349 RESID 31 (Q): CA 60.000 60.000 59.191 0.809 RESID 31 (Q): CB 27.720 27.720 28.543 -0.823 RESID 31 (Q): H 8.580 8.580 8.372 0.208 RESID 32 (D): N 119.360 119.360 117.955 1.405 RESID 32 (D): HA 4.354 4.354 4.490 -0.136 RESID 32 (D): C 177.250 177.250 177.783 -0.533 RESID 32 (D): CA 57.190 57.190 56.225 0.965 RESID 32 (D): CB 40.580 40.580 40.885 -0.305 RESID 32 (D): H 8.010 8.010 7.985 0.025 RESID 33 (K): N 115.130 115.130 118.637 -3.507 RESID 33 (K): HA 4.337 4.337 4.323 0.014 RESID 33 (K): C 177.870 177.870 177.730 0.140 RESID 33 (K): CA 58.050 58.050 57.637 0.413 RESID 33 (K): CB 34.170 34.170 33.472 0.697 RESID 33 (K): H 7.430 7.430 7.517 -0.087 RESID 34 (E): N 113.870 113.870 115.855 -1.985 RESID 34 (E): HA 4.625 4.625 4.549 0.076 RESID 34 (E): C 177.840 177.840 176.637 1.203 RESID 34 (E): CA 55.170 55.170 54.905 0.265 RESID 34 (E): CB 32.660 32.660 30.962 1.698 RESID 34 (E): H 8.740 8.740 8.017 0.723 RESID 35 (G): N 108.650 108.650 109.162 -0.512 RESID 35 (G): C 173.960 173.960 174.887 -0.927 RESID 35 (G): CA 46.080 46.080 46.075 0.005 RESID 35 (G): H 8.530 8.530 7.948 0.582 RESID 36 (I): N 119.880 119.880 121.170 -1.290 RESID 36 (I): HA 4.445 4.445 4.366 0.079 RESID 36 (I): C 173.590 173.590 174.183 -0.593 RESID 36 (I): CA 57.750 57.750 56.890 0.860 RESID 36 (I): CB 40.580 40.580 36.898 3.682 RESID 36 (I): H 6.150 6.150 7.599 -1.449 RESID 37 (P): HA 4.634 4.634 4.733 -0.099 RESID 37 (P): C 176.940 176.940 176.592 0.348 RESID 37 (P): CA 61.660 61.660 61.719 -0.059 RESID 37 (P): CB 31.850 31.850 31.590 0.260 RESID 38 (P): HA 4.117 4.117 4.214 -0.097 RESID 38 (P): C 178.320 178.320 177.708 0.612 RESID 38 (P): CA 66.260 66.260 65.136 1.124 RESID 38 (P): CB 32.890 32.890 31.866 1.024 RESID 39 (D): N 113.380 113.380 116.309 -2.929 RESID 39 (D): HA 4.430 4.430 4.315 0.115 RESID 39 (D): C 177.090 177.090 177.189 -0.099 RESID 39 (D): CA 55.640 55.640 56.354 -0.714 RESID 39 (D): CB 39.540 39.540 39.696 -0.156 RESID 39 (D): H 8.550 8.550 8.655 -0.105 RESID 40 (Q): N 116.780 116.780 116.638 0.142 RESID 40 (Q): HA 4.464 4.464 4.298 0.166 RESID 40 (Q): C 175.380 175.380 176.963 -1.583 RESID 40 (Q): CA 55.640 55.640 57.073 -1.433 RESID 40 (Q): CB 30.140 30.140 30.134 0.006 RESID 40 (Q): H 7.820 7.820 7.695 0.125 RESID 41 (Q): N 117.720 117.720 120.112 -2.392 RESID 41 (Q): HA 4.244 4.244 4.058 0.186 RESID 41 (Q): C 176.300 176.300 174.988 1.312 RESID 41 (Q): CA 56.470 56.470 57.468 -0.998 RESID 41 (Q): CB 31.650 31.650 29.073 2.577 RESID 41 (Q): H 7.480 7.480 7.661 -0.181 RESID 42 (R): N 122.680 122.680 125.129 -2.449 RESID 42 (R): HA 4.500 4.500 4.700 -0.200 RESID 42 (R): C 174.050 174.050 173.761 0.289 RESID 42 (R): CA 55.050 55.050 54.947 0.103 RESID 42 (R): CB 31.750 31.750 33.182 -1.432 RESID 42 (R): H 8.530 8.530 8.728 -0.198 RESID 43 (L): N 124.040 124.040 127.318 -3.278 RESID 43 (L): C 175.290 175.290 175.823 -0.533 RESID 43 (L): CA 52.980 52.980 53.754 -0.774 RESID 43 (L): CB 45.790 45.790 44.062 1.728 RESID 43 (L): H 8.820 8.820 8.739 0.081 RESID 44 (I): N 121.920 121.920 122.050 -0.130 RESID 44 (I): HA 4.992 4.992 4.920 0.072 RESID 44 (I): C 176.060 176.060 174.080 1.980 RESID 44 (I): CA 58.980 58.980 60.701 -1.721 RESID 44 (I): CB 41.420 41.420 41.913 -0.493 RESID 44 (I): H 9.030 9.030 8.298 0.732 RESID 45 (F): N 125.390 125.390 126.720 -1.330 RESID 45 (F): HA 5.045 5.045 4.996 0.049 RESID 45 (F): C 174.470 174.470 174.620 -0.150 RESID 45 (F): CA 57.020 57.020 56.927 0.093 RESID 45 (F): CB 43.760 43.760 43.506 0.254 RESID 45 (F): H 8.830 8.830 9.210 -0.380 RESID 46 (A): N 132.200 132.200 128.802 3.398 RESID 46 (A): HA 3.690 3.690 3.591 0.099 RESID 46 (A): C 177.290 177.290 177.749 -0.459 RESID 46 (A): CA 52.540 52.540 52.506 0.034 RESID 46 (A): CB 16.570 16.570 16.547 0.022 RESID 46 (A): H 8.810 8.810 8.561 0.249 RESID 47 (G): N 102.340 102.340 103.467 -1.127 RESID 47 (G): C 173.810 173.810 174.115 -0.305 RESID 47 (G): CA 45.350 45.350 44.752 0.598 RESID 47 (G): H 8.130 8.130 8.440 -0.310 RESID 48 (K): N 121.570 121.570 121.704 -0.134 RESID 48 (K): HA 4.622 4.622 4.601 0.021 RESID 48 (K): C 174.700 174.700 175.246 -0.546 RESID 48 (K): CA 54.550 54.550 55.130 -0.580 RESID 48 (K): CB 34.530 34.530 34.570 -0.040 RESID 48 (K): H 7.980 7.980 7.826 0.154 RESID 49 (Q): N 122.410 122.410 125.118 -2.708 RESID 49 (Q): HA 4.560 4.560 4.243 0.317 RESID 49 (Q): C 175.670 175.670 175.320 0.350 RESID 49 (Q): CA 55.740 55.740 56.260 -0.520 RESID 49 (Q): CB 29.000 29.000 29.512 -0.512 RESID 49 (Q): H 8.600 8.600 8.590 0.010 RESID 50 (L): N 125.520 125.520 127.683 -2.163 RESID 50 (L): HA 4.090 4.090 4.320 -0.230 RESID 50 (L): C 176.660 176.660 176.721 -0.061 RESID 50 (L): CA 54.240 54.240 54.351 -0.111 RESID 50 (L): CB 41.570 41.570 42.169 -0.599 RESID 50 (L): H 8.530 8.530 8.117 0.413 RESID 51 (E): N 122.940 122.940 122.792 0.148 RESID 51 (E): HA 4.488 4.488 4.619 -0.131 RESID 51 (E): C 175.870 175.870 177.067 -1.197 RESID 51 (E): CA 55.960 55.960 55.348 0.612 RESID 51 (E): CB 31.570 31.570 31.850 -0.280 RESID 51 (E): H 8.400 8.400 8.641 -0.241 RESID 52 (D): N 120.030 120.030 123.871 -3.841 RESID 52 (D): HA 4.359 4.359 4.439 -0.080 RESID 52 (D): C 177.330 177.330 177.424 -0.094 RESID 52 (D): CA 56.960 56.960 57.320 -0.360 RESID 52 (D): CB 40.850 40.850 40.895 -0.045 RESID 52 (D): H 8.160 8.160 8.832 -0.672 RESID 53 (G): N 106.660 106.660 105.609 1.051 RESID 53 (G): C 174.870 174.870 173.987 0.883 RESID 53 (G): CA 45.170 45.170 44.608 0.562 RESID 53 (G): H 9.390 9.390 8.459 0.931 RESID 54 (R): N 119.050 119.050 119.238 -0.188 RESID 54 (R): HA 4.695 4.695 4.662 0.033 RESID 54 (R): C 175.350 175.350 176.043 -0.693 RESID 54 (R): CA 54.390 54.390 53.894 0.496 RESID 54 (R): CB 32.650 32.650 32.059 0.591 RESID 54 (R): H 7.460 7.460 7.559 -0.099 RESID 55 (T): N 108.400 108.400 111.568 -3.168 RESID 55 (T): HA 5.240 5.240 5.090 0.150 RESID 55 (T): C 176.560 176.560 176.200 0.360 RESID 55 (T): CA 59.690 59.690 60.149 -0.459 RESID 55 (T): CB 72.260 72.260 71.227 1.033 RESID 55 (T): H 8.730 8.730 8.873 -0.143 RESID 56 (L): N 117.920 117.920 121.363 -3.443 RESID 56 (L): HA 4.060 4.060 4.036 0.024 RESID 56 (L): C 180.810 180.810 178.947 1.863 RESID 56 (L): CA 58.710 58.710 58.447 0.263 RESID 56 (L): CB 40.370 40.370 41.459 -1.089 RESID 56 (L): H 8.140 8.140 8.564 -0.424 RESID 57 (S): N 113.330 113.330 115.409 -2.079 RESID 57 (S): HA 4.370 4.370 4.137 0.233 RESID 57 (S): C 178.310 178.310 176.937 1.373 RESID 57 (S): CA 61.080 61.080 61.949 -0.869 RESID 57 (S): CB 62.530 62.530 62.472 0.058 RESID 57 (S): H 8.470 8.470 8.490 -0.020 RESID 58 (D): N 124.190 124.190 122.257 1.933 RESID 58 (D): HA 4.296 4.296 4.323 -0.027 RESID 58 (D): C 177.400 177.400 177.553 -0.153 RESID 58 (D): CA 57.180 57.180 56.758 0.422 RESID 58 (D): CB 40.100 40.100 40.301 -0.201 RESID 58 (D): H 7.930 7.930 7.863 0.067 RESID 59 (Y): N 115.510 115.510 115.321 0.189 RESID 59 (Y): HA 4.670 4.670 4.586 0.084 RESID 59 (Y): C 174.700 174.700 175.039 -0.339 RESID 59 (Y): CA 58.250 58.250 57.508 0.742 RESID 59 (Y): CB 40.070 40.070 38.418 1.652 RESID 59 (Y): H 7.250 7.250 7.478 -0.228 RESID 60 (N): N 115.900 115.900 116.988 -1.088 RESID 60 (N): HA 4.355 4.355 4.389 -0.034 RESID 60 (N): C 174.340 174.340 174.913 -0.573 RESID 60 (N): CA 54.120 54.120 54.032 0.088 RESID 60 (N): CB 37.410 37.410 37.446 -0.036 RESID 60 (N): H 8.150 8.150 7.576 0.574 RESID 61 (I): N 118.600 118.600 118.891 -0.291 RESID 61 (I): HA 3.393 3.393 3.797 -0.404 RESID 61 (I): C 174.610 174.610 176.090 -1.480 RESID 61 (I): CA 62.420 62.420 62.099 0.321 RESID 61 (I): CB 36.740 36.740 37.686 -0.946 RESID 61 (I): H 7.250 7.250 8.090 -0.840 RESID 62 (Q): N 124.740 124.740 126.487 -1.747 RESID 62 (Q): HA 4.506 4.506 4.568 -0.062 RESID 62 (Q): C 175.970 175.970 175.702 0.268 RESID 62 (Q): CA 53.660 53.660 53.913 -0.253 RESID 62 (Q): CB 31.650 31.650 32.266 -0.616 RESID 62 (Q): H 7.610 7.610 8.021 -0.411 RESID 63 (K): N 120.300 120.300 120.362 -0.062 RESID 63 (K): HA 4.001 4.001 4.160 -0.159 RESID 63 (K): C 175.810 175.810 177.318 -1.508 RESID 63 (K): CA 57.790 57.790 57.304 0.485 RESID 63 (K): CB 32.650 32.650 31.974 0.677 RESID 63 (K): H 8.490 8.490 8.626 -0.136 RESID 64 (E): N 113.950 113.950 118.766 -4.816 RESID 64 (E): HA 3.465 3.465 3.637 -0.172 RESID 64 (E): C 175.250 175.250 175.805 -0.555 RESID 64 (E): CA 57.890 57.890 58.117 -0.227 RESID 64 (E): CB 25.900 25.900 28.857 -2.957 RESID 64 (E): H 9.280 9.280 8.931 0.349 RESID 65 (S): N 114.730 114.730 115.866 -1.136 RESID 65 (S): HA 4.640 4.640 4.435 0.205 RESID 65 (S): C 172.160 172.160 173.870 -1.710 RESID 65 (S): CA 60.890 60.890 60.532 0.357 RESID 65 (S): CB 64.910 64.910 63.902 1.008 RESID 65 (S): H 7.670 7.670 7.655 0.015 RESID 66 (T): N 117.110 117.110 118.821 -1.711 RESID 66 (T): HA 5.270 5.270 5.111 0.159 RESID 66 (T): C 173.950 173.950 174.276 -0.326 RESID 66 (T): CA 62.340 62.340 61.782 0.558 RESID 66 (T): CB 70.080 70.080 70.340 -0.260 RESID 66 (T): H 8.730 8.730 8.548 0.182 RESID 67 (L): N 127.110 127.110 126.232 0.878 RESID 67 (L): HA 5.060 5.060 4.710 0.350 RESID 67 (L): C 175.770 175.770 175.476 0.294 RESID 67 (L): CA 53.900 53.900 53.945 -0.045 RESID 67 (L): CB 44.260 44.260 44.229 0.031 RESID 67 (L): H 9.410 9.410 8.688 0.722 RESID 68 (H): N 118.380 118.380 122.883 -4.503 RESID 68 (H): HA 5.240 5.240 5.432 -0.192 RESID 68 (H): C 173.150 173.150 173.740 -0.590 RESID 68 (H): CA 55.000 55.000 54.269 0.731 RESID 68 (H): CB 30.530 30.530 31.411 -0.881 RESID 68 (H): H 9.230 9.230 8.658 0.572 RESID 69 (L): N 124.460 124.460 130.184 -5.724 RESID 69 (L): HA 5.190 5.190 5.100 0.090 RESID 69 (L): C 175.270 175.270 174.163 1.107 RESID 69 (L): CA 53.890 53.890 53.139 0.751 RESID 69 (L): CB 44.380 44.380 45.361 -0.981 RESID 69 (L): H 8.340 8.340 8.977 -0.637 RESID 70 (V): N 126.940 126.940 122.686 4.254 RESID 70 (V): HA 4.350 4.350 4.545 -0.195 RESID 70 (V): C 174.000 174.000 173.527 0.473 RESID 70 (V): CA 60.800 60.800 59.418 1.382 RESID 70 (V): CB 34.910 34.910 35.438 -0.527 RESID 70 (V): H 9.200 9.200 8.782 0.418 RESID 71 (L): N 123.130 123.130 122.917 0.213 RESID 71 (L): HA 5.060 5.060 4.833 0.227 RESID 71 (L): C 177.830 177.830 177.790 0.040 RESID 71 (L): CA 53.940 53.940 54.341 -0.401 RESID 71 (L): CB 42.850 42.850 43.449 -0.599 RESID 71 (L): H 8.120 8.120 8.472 -0.352 RESID 72 (R): N 123.490 123.490 123.034 0.456 RESID 72 (R): HA 4.301 4.301 4.446 -0.145 RESID 72 (R): C 175.350 175.350 175.758 -0.408 RESID 72 (R): CA 55.610 55.610 55.294 0.316 RESID 72 (R): CB 31.350 31.350 28.443 2.907 RESID 72 (R): H 8.580 8.580 8.172 0.408 N HA C CA CB H RESID 3 (I): -1.635 -0.117 -0.964 0.849 0.367 -0.113 RESID 4 (F): -0.724 -0.011 0.179 -0.001 -0.013 0.472 RESID 5 (V): -0.742 0.196 0.561 -0.378 0.245 0.159 RESID 6 (K): -2.712 0.121 1.146 -0.024 -0.580 -0.535 RESID 7 (T): -3.305 -0.108 0.691 0.190 -0.312 -0.095 RESID 8 (L): -1.345 -0.102 1.410 0.584 -0.364 0.585 RESID 9 (T): -3.650 0.062 0.015 -0.388 -0.503 0.011 RESID 10 (G): -1.808 ----- 0.456 0.710 ----- -0.066 RESID 11 (K): -0.733 -0.128 0.591 0.440 -0.459 -0.401 RESID 12 (T): 0.646 0.045 -0.079 0.306 -0.146 0.411 RESID 13 (I): 1.298 0.085 0.184 -0.078 -0.651 0.778 RESID 14 (T): 0.561 -0.276 -0.188 -0.142 -0.235 0.210 RESID 15 (L): -1.932 0.020 -0.517 -0.780 0.811 -0.021 RESID 16 (E): -0.847 -0.103 0.028 -0.617 -1.377 -0.489 RESID 17 (V): -3.710 -0.304 -1.011 -0.379 0.551 -0.157 RESID 18 (E): -2.517 0.192 0.502 -0.160 -0.663 0.068 RESID 19 (P): ----- -0.243 -2.365 0.334 -0.057 ----- RESID 20 (S): -6.856 0.043 0.189 -1.146 0.528 -0.948 RESID 21 (D): -1.140 0.091 -0.045 0.417 -0.577 0.321 RESID 22 (T): -4.868 0.039 0.389 -1.155 0.204 -0.491 RESID 23 (I): -1.357 -0.118 1.028 -1.123 -1.925 0.004 RESID 24 (E): -0.023 -0.058 0.042 0.305 -0.884 1.459 RESID 25 (N): 2.213 0.033 0.421 -0.226 0.012 0.151 RESID 26 (V): 0.359 -0.224 0.323 1.114 -0.359 -0.092 RESID 27 (K): -1.508 0.433 1.231 -0.616 1.601 0.184 RESID 28 (A): 1.729 0.156 1.194 0.159 -0.715 -0.401 RESID 29 (K): 0.272 0.234 1.163 0.160 0.961 0.074 RESID 30 (I): 0.725 -0.083 0.738 0.976 -0.789 -0.199 RESID 31 (Q): 2.842 -0.168 0.349 0.809 -0.823 0.208 RESID 32 (D): 1.405 -0.136 -0.533 0.965 -0.305 0.025 RESID 33 (K): -3.507 0.014 0.140 0.413 0.697 -0.087 RESID 34 (E): -1.985 0.076 1.203 0.265 1.698 0.723 RESID 35 (G): -0.512 ----- -0.927 0.005 ----- 0.582 RESID 36 (I): -1.290 0.079 -0.593 0.860 3.682 -1.449 RESID 37 (P): ----- -0.099 0.348 -0.059 0.260 ----- RESID 38 (P): ----- -0.097 0.612 1.124 1.024 ----- RESID 39 (D): -2.929 0.115 -0.099 -0.714 -0.156 -0.105 RESID 40 (Q): 0.142 0.166 -1.583 -1.433 0.006 0.125 RESID 41 (Q): -2.392 0.186 1.312 -0.998 2.577 -0.181 RESID 42 (R): -2.449 -0.200 0.289 0.103 -1.432 -0.198 RESID 43 (L): -3.278 ----- -0.533 -0.774 1.728 0.081 RESID 44 (I): -0.130 0.072 1.980 -1.721 -0.493 0.732 RESID 45 (F): -1.330 0.049 -0.150 0.093 0.254 -0.380 RESID 46 (A): 3.398 0.099 -0.459 0.034 0.022 0.249 RESID 47 (G): -1.127 ----- -0.305 0.598 ----- -0.310 RESID 48 (K): -0.134 0.021 -0.546 -0.580 -0.040 0.154 RESID 49 (Q): -2.708 0.317 0.350 -0.520 -0.512 0.010 RESID 50 (L): -2.163 -0.230 -0.061 -0.111 -0.599 0.413 RESID 51 (E): 0.148 -0.131 -1.197 0.612 -0.280 -0.241 RESID 52 (D): -3.841 -0.080 -0.094 -0.360 -0.045 -0.672 RESID 53 (G): 1.051 ----- 0.883 0.562 ----- 0.931 RESID 54 (R): -0.188 0.033 -0.693 0.496 0.591 -0.099 RESID 55 (T): -3.168 0.150 0.360 -0.459 1.033 -0.143 RESID 56 (L): -3.443 0.024 1.863 0.263 -1.089 -0.424 RESID 57 (S): -2.079 0.233 1.373 -0.869 0.058 -0.020 RESID 58 (D): 1.933 -0.027 -0.153 0.422 -0.201 0.067 RESID 59 (Y): 0.189 0.084 -0.339 0.742 1.652 -0.228 RESID 60 (N): -1.088 -0.034 -0.573 0.088 -0.036 0.574 RESID 61 (I): -0.291 -0.404 -1.480 0.321 -0.946 -0.840 RESID 62 (Q): -1.747 -0.062 0.268 -0.253 -0.616 -0.411 RESID 63 (K): -0.062 -0.159 -1.508 0.485 0.677 -0.136 RESID 64 (E): -4.816 -0.172 -0.555 -0.227 -2.957 0.349 RESID 65 (S): -1.136 0.205 -1.710 0.357 1.008 0.015 RESID 66 (T): -1.711 0.159 -0.326 0.558 -0.260 0.182 RESID 67 (L): 0.878 0.350 0.294 -0.045 0.031 0.722 RESID 68 (H): -4.503 -0.192 -0.590 0.731 -0.881 0.572 RESID 69 (L): -5.724 0.090 1.107 0.751 -0.981 -0.637 RESID 70 (V): 4.254 -0.195 0.473 1.382 -0.527 0.418 RESID 71 (L): 0.213 0.227 0.040 -0.401 -0.599 -0.352 RESID 72 (R): 0.456 -0.145 -0.408 0.316 2.907 0.408 DATA CS_STAT_INFO N RMS: 2.405 ppm Count: 68 Average Difference: 1.091 +/- 2.160 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 74 Average Difference: -0.029 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 0.848 ppm Count: 71 Average Difference: -0.081 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 0.643 ppm Count: 71 Average Difference: -0.048 +/- 0.646 ppm DATA CS_STAT_INFO CB RMS: 1.065 ppm Count: 67 Average Difference: -0.032 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 68 Average Difference: -0.029 +/- 0.471 ppm ############################################################################ For conformer 215: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.519 2.701 RESID 2 (Q): HA 5.249 5.249 5.357 -0.108 RESID 2 (Q): C 175.920 175.920 174.659 1.261 RESID 2 (Q): CA 55.080 55.080 54.603 0.477 RESID 2 (Q): CB 30.760 30.760 31.583 -0.823 RESID 2 (Q): H 8.900 8.900 8.360 0.540 RESID 3 (I): N 115.340 115.340 117.569 -2.229 RESID 3 (I): HA 4.213 4.213 4.555 -0.342 RESID 3 (I): C 172.450 172.450 173.294 -0.844 RESID 3 (I): CA 59.570 59.570 59.297 0.273 RESID 3 (I): CB 42.210 42.210 42.176 0.034 RESID 3 (I): H 8.320 8.320 8.709 -0.389 RESID 4 (F): N 118.110 118.110 118.957 -0.847 RESID 4 (F): HA 5.630 5.630 5.645 -0.015 RESID 4 (F): C 175.320 175.320 175.101 0.219 RESID 4 (F): CA 55.210 55.210 56.024 -0.814 RESID 4 (F): CB 41.480 41.480 42.384 -0.904 RESID 4 (F): H 8.610 8.610 8.410 0.200 RESID 5 (V): N 121.000 121.000 116.913 4.087 RESID 5 (V): HA 4.725 4.725 5.261 -0.536 RESID 5 (V): C 174.870 174.870 174.188 0.682 RESID 5 (V): CA 60.620 60.620 59.974 0.645 RESID 5 (V): CB 34.230 34.230 34.589 -0.359 RESID 5 (V): H 9.300 9.300 9.340 -0.040 RESID 6 (K): N 127.520 127.520 128.395 -0.875 RESID 6 (K): HA 5.367 5.367 5.526 -0.159 RESID 6 (K): C 177.140 177.140 176.368 0.772 RESID 6 (K): CA 54.520 54.520 54.070 0.450 RESID 6 (K): CB 35.050 35.050 36.555 -1.505 RESID 6 (K): H 8.820 8.820 9.351 -0.531 RESID 7 (T): N 115.400 115.400 117.802 -2.402 RESID 7 (T): HA 4.970 4.970 5.128 -0.158 RESID 7 (T): C 176.910 176.910 176.508 0.402 RESID 7 (T): CA 60.470 60.470 60.847 -0.377 RESID 7 (T): CB 70.630 70.630 70.609 0.021 RESID 7 (T): H 8.730 8.730 8.945 -0.215 RESID 8 (L): N 121.330 121.330 124.123 -2.793 RESID 8 (L): HA 4.310 4.310 4.327 -0.017 RESID 8 (L): C 178.800 178.800 177.473 1.327 RESID 8 (L): CA 57.580 57.580 57.701 -0.121 RESID 8 (L): CB 41.970 41.970 42.042 -0.072 RESID 8 (L): H 9.100 9.100 8.826 0.274 RESID 9 (T): N 105.590 105.590 108.818 -3.228 RESID 9 (T): HA 4.428 4.428 4.406 0.022 RESID 9 (T): C 175.520 175.520 175.517 0.003 RESID 9 (T): CA 61.400 61.400 61.304 0.096 RESID 9 (T): CB 69.140 69.140 69.619 -0.479 RESID 9 (T): H 7.630 7.630 7.628 0.002 RESID 10 (G): N 108.890 108.890 111.467 -2.577 RESID 10 (G): C 174.070 174.070 173.400 0.670 RESID 10 (G): CA 45.460 45.460 45.014 0.445 RESID 10 (G): H 7.810 7.810 8.378 -0.568 RESID 11 (K): N 121.600 121.600 122.087 -0.487 RESID 11 (K): HA 4.361 4.361 4.414 -0.053 RESID 11 (K): C 175.940 175.940 175.428 0.512 RESID 11 (K): CA 56.280 56.280 56.386 -0.106 RESID 11 (K): CB 33.200 33.200 33.333 -0.133 RESID 11 (K): H 7.280 7.280 7.828 -0.548 RESID 12 (T): N 120.440 120.440 122.017 -1.577 RESID 12 (T): HA 5.046 5.046 5.185 -0.139 RESID 12 (T): C 174.320 174.320 174.610 -0.290 RESID 12 (T): CA 62.390 62.390 61.822 0.568 RESID 12 (T): CB 69.910 69.910 69.744 0.166 RESID 12 (T): H 8.650 8.650 8.380 0.270 RESID 13 (I): N 127.110 127.110 126.397 0.713 RESID 13 (I): HA 4.544 4.544 4.643 -0.099 RESID 13 (I): C 175.220 175.220 175.013 0.207 RESID 13 (I): CA 59.980 59.980 59.741 0.239 RESID 13 (I): CB 40.950 40.950 42.159 -1.209 RESID 13 (I): H 9.450 9.450 9.096 0.354 RESID 14 (T): N 121.520 121.520 118.446 3.074 RESID 14 (T): HA 4.964 4.964 5.014 -0.050 RESID 14 (T): C 173.790 173.790 174.255 -0.465 RESID 14 (T): CA 61.940 61.940 60.795 1.145 RESID 14 (T): CB 69.650 69.650 69.606 0.044 RESID 14 (T): H 8.710 8.710 8.322 0.388 RESID 15 (L): N 124.800 124.800 123.571 1.229 RESID 15 (L): HA 4.780 4.780 4.736 0.044 RESID 15 (L): C 174.670 174.670 175.127 -0.457 RESID 15 (L): CA 52.830 52.830 53.816 -0.986 RESID 15 (L): CB 47.070 47.070 45.101 1.969 RESID 15 (L): H 8.710 8.710 8.813 -0.103 RESID 16 (E): N 122.160 122.160 124.165 -2.005 RESID 16 (E): HA 4.917 4.917 5.162 -0.245 RESID 16 (E): C 175.860 175.860 176.078 -0.218 RESID 16 (E): CA 54.820 54.820 55.551 -0.731 RESID 16 (E): CB 29.450 29.450 30.399 -0.949 RESID 16 (E): H 8.140 8.140 8.705 -0.565 RESID 17 (V): N 117.210 117.210 119.184 -1.974 RESID 17 (V): HA 4.714 4.714 5.035 -0.321 RESID 17 (V): C 174.160 174.160 174.653 -0.493 RESID 17 (V): CA 58.430 58.430 58.733 -0.303 RESID 17 (V): CB 36.400 36.400 35.715 0.685 RESID 17 (V): H 8.900 8.900 8.762 0.138 RESID 18 (E): N 118.990 118.990 122.395 -3.405 RESID 18 (E): HA 5.079 5.079 4.814 0.266 RESID 18 (E): C 176.160 176.160 175.560 0.600 RESID 18 (E): CA 52.720 52.720 52.520 0.200 RESID 18 (E): CB 30.310 30.310 29.349 0.961 RESID 18 (E): H 8.640 8.640 8.668 -0.028 RESID 19 (P): HA 4.141 4.141 4.279 -0.138 RESID 19 (P): C 175.310 175.310 177.652 -2.342 RESID 19 (P): CA 65.470 65.470 65.674 -0.204 RESID 19 (P): CB 31.950 31.950 32.000 -0.050 RESID 20 (S): N 103.400 103.400 108.254 -4.854 RESID 20 (S): HA 4.370 4.370 4.311 0.059 RESID 20 (S): C 174.660 174.660 174.703 -0.043 RESID 20 (S): CA 57.400 57.400 58.937 -1.537 RESID 20 (S): CB 63.370 63.370 62.625 0.745 RESID 20 (S): H 7.040 7.040 8.079 -1.039 RESID 21 (D): N 123.480 123.480 125.572 -2.092 RESID 21 (D): HA 4.695 4.695 4.702 -0.007 RESID 21 (D): C 176.360 176.360 175.959 0.401 RESID 21 (D): CA 55.700 55.700 55.419 0.281 RESID 21 (D): CB 40.800 40.800 41.496 -0.696 RESID 21 (D): H 8.030 8.030 7.571 0.459 RESID 22 (T): N 108.800 108.800 113.562 -4.762 RESID 22 (T): HA 4.920 4.920 4.876 0.044 RESID 22 (T): C 176.750 176.750 176.508 0.242 RESID 22 (T): CA 59.690 59.690 60.447 -0.757 RESID 22 (T): CB 71.200 71.200 71.098 0.102 RESID 22 (T): H 7.900 7.900 8.146 -0.246 RESID 23 (I): N 121.190 121.190 122.984 -1.794 RESID 23 (I): HA 3.657 3.657 3.677 -0.020 RESID 23 (I): C 179.040 179.040 177.789 1.251 RESID 23 (I): CA 62.260 62.260 63.757 -1.496 RESID 23 (I): CB 34.350 34.350 36.154 -1.804 RESID 23 (I): H 8.560 8.560 8.814 -0.254 RESID 24 (E): N 120.830 120.830 120.665 0.165 RESID 24 (E): HA 3.917 3.917 3.908 0.009 RESID 24 (E): C 178.640 178.640 178.614 0.026 RESID 24 (E): CA 60.220 60.220 59.926 0.294 RESID 24 (E): CB 28.280 28.280 29.476 -1.196 RESID 24 (E): H 9.760 9.760 8.447 1.313 RESID 25 (N): N 120.570 120.570 118.224 2.346 RESID 25 (N): HA 4.525 4.525 4.513 0.012 RESID 25 (N): C 178.380 178.380 177.788 0.592 RESID 25 (N): CA 56.060 56.060 56.111 -0.051 RESID 25 (N): CB 38.450 38.450 38.801 -0.351 RESID 25 (N): H 7.920 7.920 7.489 0.431 RESID 26 (V): N 121.710 121.710 120.482 1.228 RESID 26 (V): HA 3.397 3.397 3.672 -0.275 RESID 26 (V): C 177.950 177.950 178.044 -0.094 RESID 26 (V): CA 67.660 67.660 66.356 1.304 RESID 26 (V): CB 30.840 30.840 31.026 -0.185 RESID 26 (V): H 8.070 8.070 8.647 -0.577 RESID 27 (K): N 118.860 118.860 119.973 -1.113 RESID 27 (K): HA 4.580 4.580 4.156 0.424 RESID 27 (K): C 180.550 180.550 179.094 1.456 RESID 27 (K): CA 59.250 59.250 59.880 -0.630 RESID 27 (K): CB 33.730 33.730 32.166 1.563 RESID 27 (K): H 8.560 8.560 8.353 0.207 RESID 28 (A): N 123.440 123.440 121.779 1.661 RESID 28 (A): HA 4.160 4.160 4.203 -0.043 RESID 28 (A): C 180.300 180.300 179.390 0.910 RESID 28 (A): CA 55.370 55.370 54.673 0.697 RESID 28 (A): CB 17.710 17.710 18.451 -0.741 RESID 28 (A): H 8.060 8.060 7.744 0.316 RESID 29 (K): N 119.940 119.940 119.728 0.212 RESID 29 (K): HA 4.207 4.207 4.022 0.185 RESID 29 (K): C 180.320 180.320 179.132 1.188 RESID 29 (K): CA 59.650 59.650 59.446 0.204 RESID 29 (K): CB 33.290 33.290 32.384 0.906 RESID 29 (K): H 7.850 7.850 8.039 -0.189 RESID 30 (I): N 121.080 121.080 120.598 0.482 RESID 30 (I): HA 3.507 3.507 3.546 -0.039 RESID 30 (I): C 178.310 178.310 177.515 0.795 RESID 30 (I): CA 66.150 66.150 65.131 1.019 RESID 30 (I): CB 36.800 36.800 37.507 -0.707 RESID 30 (I): H 8.280 8.280 8.198 0.082 RESID 31 (Q): N 123.490 123.490 120.018 3.472 RESID 31 (Q): HA 3.829 3.829 3.994 -0.165 RESID 31 (Q): C 178.890 178.890 178.563 0.327 RESID 31 (Q): CA 60.000 60.000 59.110 0.890 RESID 31 (Q): CB 27.720 27.720 28.453 -0.733 RESID 31 (Q): H 8.580 8.580 8.354 0.226 RESID 32 (D): N 119.360 119.360 119.526 -0.166 RESID 32 (D): HA 4.354 4.354 4.404 -0.050 RESID 32 (D): C 177.250 177.250 177.990 -0.740 RESID 32 (D): CA 57.190 57.190 56.810 0.380 RESID 32 (D): CB 40.580 40.580 40.873 -0.293 RESID 32 (D): H 8.010 8.010 8.034 -0.024 RESID 33 (K): N 115.130 115.130 117.488 -2.358 RESID 33 (K): HA 4.337 4.337 4.292 0.045 RESID 33 (K): C 177.870 177.870 177.994 -0.124 RESID 33 (K): CA 58.050 58.050 58.579 -0.529 RESID 33 (K): CB 34.170 34.170 33.189 0.981 RESID 33 (K): H 7.430 7.430 7.497 -0.067 RESID 34 (E): N 113.870 113.870 114.551 -0.681 RESID 34 (E): HA 4.625 4.625 4.459 0.166 RESID 34 (E): C 177.840 177.840 177.133 0.707 RESID 34 (E): CA 55.170 55.170 56.005 -0.835 RESID 34 (E): CB 32.660 32.660 32.022 0.638 RESID 34 (E): H 8.740 8.740 8.043 0.697 RESID 35 (G): N 108.650 108.650 108.297 0.353 RESID 35 (G): C 173.960 173.960 174.320 -0.360 RESID 35 (G): CA 46.080 46.080 45.436 0.644 RESID 35 (G): H 8.530 8.530 8.273 0.257 RESID 36 (I): N 119.880 119.880 121.393 -1.513 RESID 36 (I): HA 4.445 4.445 4.346 0.099 RESID 36 (I): C 173.590 173.590 174.161 -0.571 RESID 36 (I): CA 57.750 57.750 57.246 0.504 RESID 36 (I): CB 40.580 40.580 36.646 3.934 RESID 36 (I): H 6.150 6.150 7.780 -1.630 RESID 37 (P): HA 4.634 4.634 4.511 0.123 RESID 37 (P): C 176.940 176.940 176.101 0.839 RESID 37 (P): CA 61.660 61.660 62.624 -0.964 RESID 37 (P): CB 31.850 31.850 31.298 0.552 RESID 38 (P): HA 4.117 4.117 4.192 -0.075 RESID 38 (P): C 178.320 178.320 178.478 -0.158 RESID 38 (P): CA 66.260 66.260 65.706 0.554 RESID 38 (P): CB 32.890 32.890 31.847 1.043 RESID 39 (D): N 113.380 113.380 116.866 -3.486 RESID 39 (D): HA 4.430 4.430 4.389 0.041 RESID 39 (D): C 177.090 177.090 177.979 -0.889 RESID 39 (D): CA 55.640 55.640 56.876 -1.236 RESID 39 (D): CB 39.540 39.540 40.448 -0.908 RESID 39 (D): H 8.550 8.550 8.746 -0.196 RESID 40 (Q): N 116.780 116.780 117.429 -0.649 RESID 40 (Q): HA 4.464 4.464 4.190 0.274 RESID 40 (Q): C 175.380 175.380 175.740 -0.360 RESID 40 (Q): CA 55.640 55.640 57.051 -1.411 RESID 40 (Q): CB 30.140 30.140 29.441 0.699 RESID 40 (Q): H 7.820 7.820 8.224 -0.404 RESID 41 (Q): N 117.720 117.720 118.072 -0.352 RESID 41 (Q): HA 4.244 4.244 4.752 -0.508 RESID 41 (Q): C 176.300 176.300 175.553 0.747 RESID 41 (Q): CA 56.470 56.470 55.534 0.936 RESID 41 (Q): CB 31.650 31.650 29.891 1.759 RESID 41 (Q): H 7.480 7.480 7.198 0.282 RESID 42 (R): N 122.680 122.680 125.941 -3.261 RESID 42 (R): HA 4.500 4.500 4.609 -0.109 RESID 42 (R): C 174.050 174.050 173.768 0.282 RESID 42 (R): CA 55.050 55.050 54.953 0.097 RESID 42 (R): CB 31.750 31.750 32.141 -0.391 RESID 42 (R): H 8.530 8.530 8.389 0.141 RESID 43 (L): N 124.040 124.040 127.351 -3.311 RESID 43 (L): C 175.290 175.290 175.783 -0.493 RESID 43 (L): CA 52.980 52.980 54.496 -1.516 RESID 43 (L): CB 45.790 45.790 43.870 1.920 RESID 43 (L): H 8.820 8.820 8.687 0.133 RESID 44 (I): N 121.920 121.920 121.309 0.611 RESID 44 (I): HA 4.992 4.992 4.847 0.145 RESID 44 (I): C 176.060 176.060 174.207 1.853 RESID 44 (I): CA 58.980 58.980 60.345 -1.365 RESID 44 (I): CB 41.420 41.420 41.274 0.146 RESID 44 (I): H 9.030 9.030 9.016 0.014 RESID 45 (F): N 125.390 125.390 126.549 -1.159 RESID 45 (F): HA 5.045 5.045 4.996 0.049 RESID 45 (F): C 174.470 174.470 174.222 0.248 RESID 45 (F): CA 57.020 57.020 56.756 0.264 RESID 45 (F): CB 43.760 43.760 43.381 0.379 RESID 45 (F): H 8.830 8.830 8.990 -0.160 RESID 46 (A): N 132.200 132.200 128.030 4.170 RESID 46 (A): HA 3.690 3.690 3.601 0.089 RESID 46 (A): C 177.290 177.290 177.954 -0.664 RESID 46 (A): CA 52.540 52.540 52.650 -0.110 RESID 46 (A): CB 16.570 16.570 16.643 -0.073 RESID 46 (A): H 8.810 8.810 8.548 0.262 RESID 47 (G): N 102.340 102.340 104.702 -2.362 RESID 47 (G): C 173.810 173.810 174.238 -0.428 RESID 47 (G): CA 45.350 45.350 44.997 0.353 RESID 47 (G): H 8.130 8.130 8.664 -0.534 RESID 48 (K): N 121.570 121.570 120.409 1.161 RESID 48 (K): HA 4.622 4.622 4.719 -0.097 RESID 48 (K): C 174.700 174.700 175.061 -0.361 RESID 48 (K): CA 54.550 54.550 54.830 -0.280 RESID 48 (K): CB 34.530 34.530 34.283 0.247 RESID 48 (K): H 7.980 7.980 7.809 0.171 RESID 49 (Q): N 122.410 122.410 121.626 0.784 RESID 49 (Q): HA 4.560 4.560 4.930 -0.370 RESID 49 (Q): C 175.670 175.670 175.413 0.257 RESID 49 (Q): CA 55.740 55.740 55.158 0.582 RESID 49 (Q): CB 29.000 29.000 30.024 -1.024 RESID 49 (Q): H 8.600 8.600 8.340 0.260 RESID 50 (L): N 125.520 125.520 124.800 0.720 RESID 50 (L): HA 4.090 4.090 4.330 -0.240 RESID 50 (L): C 176.660 176.660 176.581 0.079 RESID 50 (L): CA 54.240 54.240 53.877 0.364 RESID 50 (L): CB 41.570 41.570 42.490 -0.920 RESID 50 (L): H 8.530 8.530 7.946 0.584 RESID 51 (E): N 122.940 122.940 123.630 -0.690 RESID 51 (E): HA 4.488 4.488 4.392 0.096 RESID 51 (E): C 175.870 175.870 176.605 -0.735 RESID 51 (E): CA 55.960 55.960 56.217 -0.257 RESID 51 (E): CB 31.570 31.570 30.834 0.736 RESID 51 (E): H 8.400 8.400 8.299 0.101 RESID 52 (D): N 120.030 120.030 123.810 -3.780 RESID 52 (D): HA 4.359 4.359 4.368 -0.009 RESID 52 (D): C 177.330 177.330 177.809 -0.479 RESID 52 (D): CA 56.960 56.960 58.096 -1.136 RESID 52 (D): CB 40.850 40.850 40.744 0.106 RESID 52 (D): H 8.160 8.160 8.841 -0.681 RESID 53 (G): N 106.660 106.660 104.558 2.102 RESID 53 (G): C 174.870 174.870 173.856 1.014 RESID 53 (G): CA 45.170 45.170 44.628 0.542 RESID 53 (G): H 9.390 9.390 8.412 0.978 RESID 54 (R): N 119.050 119.050 119.906 -0.856 RESID 54 (R): HA 4.695 4.695 4.685 0.010 RESID 54 (R): C 175.350 175.350 174.935 0.415 RESID 54 (R): CA 54.390 54.390 53.933 0.457 RESID 54 (R): CB 32.650 32.650 34.346 -1.696 RESID 54 (R): H 7.460 7.460 7.439 0.021 RESID 55 (T): N 108.400 108.400 112.262 -3.862 RESID 55 (T): HA 5.240 5.240 4.964 0.276 RESID 55 (T): C 176.560 176.560 176.032 0.528 RESID 55 (T): CA 59.690 59.690 60.276 -0.587 RESID 55 (T): CB 72.260 72.260 70.615 1.645 RESID 55 (T): H 8.730 8.730 8.692 0.038 RESID 56 (L): N 117.920 117.920 121.840 -3.920 RESID 56 (L): HA 4.060 4.060 4.154 -0.094 RESID 56 (L): C 180.810 180.810 178.647 2.163 RESID 56 (L): CA 58.710 58.710 57.936 0.774 RESID 56 (L): CB 40.370 40.370 41.398 -1.028 RESID 56 (L): H 8.140 8.140 8.550 -0.410 RESID 57 (S): N 113.330 113.330 115.341 -2.011 RESID 57 (S): HA 4.370 4.370 4.063 0.307 RESID 57 (S): C 178.310 178.310 176.681 1.629 RESID 57 (S): CA 61.080 61.080 61.993 -0.913 RESID 57 (S): CB 62.530 62.530 62.799 -0.269 RESID 57 (S): H 8.470 8.470 8.388 0.082 RESID 58 (D): N 124.190 124.190 120.279 3.911 RESID 58 (D): HA 4.296 4.296 4.291 0.005 RESID 58 (D): C 177.400 177.400 177.384 0.016 RESID 58 (D): CA 57.180 57.180 56.705 0.475 RESID 58 (D): CB 40.100 40.100 40.475 -0.375 RESID 58 (D): H 7.930 7.930 7.693 0.237 RESID 59 (Y): N 115.510 115.510 115.621 -0.111 RESID 59 (Y): HA 4.670 4.670 4.662 0.008 RESID 59 (Y): C 174.700 174.700 174.853 -0.153 RESID 59 (Y): CA 58.250 58.250 56.226 2.024 RESID 59 (Y): CB 40.070 40.070 38.487 1.583 RESID 59 (Y): H 7.250 7.250 7.212 0.038 RESID 60 (N): N 115.900 115.900 115.844 0.056 RESID 60 (N): HA 4.355 4.355 4.381 -0.026 RESID 60 (N): C 174.340 174.340 174.678 -0.338 RESID 60 (N): CA 54.120 54.120 54.357 -0.237 RESID 60 (N): CB 37.410 37.410 36.395 1.016 RESID 60 (N): H 8.150 8.150 8.179 -0.029 RESID 61 (I): N 118.600 118.600 119.468 -0.868 RESID 61 (I): HA 3.393 3.393 3.819 -0.426 RESID 61 (I): C 174.610 174.610 175.397 -0.787 RESID 61 (I): CA 62.420 62.420 62.689 -0.269 RESID 61 (I): CB 36.740 36.740 37.734 -0.994 RESID 61 (I): H 7.250 7.250 7.824 -0.574 RESID 62 (Q): N 124.740 124.740 125.223 -0.483 RESID 62 (Q): HA 4.506 4.506 4.823 -0.317 RESID 62 (Q): C 175.970 175.970 175.356 0.614 RESID 62 (Q): CA 53.660 53.660 53.156 0.504 RESID 62 (Q): CB 31.650 31.650 32.363 -0.713 RESID 62 (Q): H 7.610 7.610 7.990 -0.380 RESID 63 (K): N 120.300 120.300 121.117 -0.817 RESID 63 (K): HA 4.001 4.001 4.127 -0.126 RESID 63 (K): C 175.810 175.810 177.073 -1.263 RESID 63 (K): CA 57.790 57.790 57.866 -0.076 RESID 63 (K): CB 32.650 32.650 31.875 0.775 RESID 63 (K): H 8.490 8.490 8.638 -0.148 RESID 64 (E): N 113.950 113.950 118.835 -4.885 RESID 64 (E): HA 3.465 3.465 3.912 -0.447 RESID 64 (E): C 175.250 175.250 176.231 -0.981 RESID 64 (E): CA 57.890 57.890 57.868 0.022 RESID 64 (E): CB 25.900 25.900 28.717 -2.817 RESID 64 (E): H 9.280 9.280 9.037 0.243 RESID 65 (S): N 114.730 114.730 115.211 -0.481 RESID 65 (S): HA 4.640 4.640 4.386 0.254 RESID 65 (S): C 172.160 172.160 173.845 -1.685 RESID 65 (S): CA 60.890 60.890 61.009 -0.119 RESID 65 (S): CB 64.910 64.910 63.726 1.184 RESID 65 (S): H 7.670 7.670 7.660 0.010 RESID 66 (T): N 117.110 117.110 119.629 -2.519 RESID 66 (T): HA 5.270 5.270 5.209 0.061 RESID 66 (T): C 173.950 173.950 174.052 -0.102 RESID 66 (T): CA 62.340 62.340 61.569 0.771 RESID 66 (T): CB 70.080 70.080 70.001 0.078 RESID 66 (T): H 8.730 8.730 8.297 0.433 RESID 67 (L): N 127.110 127.110 127.241 -0.131 RESID 67 (L): HA 5.060 5.060 4.822 0.238 RESID 67 (L): C 175.770 175.770 175.462 0.308 RESID 67 (L): CA 53.900 53.900 53.704 0.196 RESID 67 (L): CB 44.260 44.260 43.801 0.459 RESID 67 (L): H 9.410 9.410 9.118 0.292 RESID 68 (H): N 118.380 118.380 123.187 -4.807 RESID 68 (H): HA 5.240 5.240 5.237 0.003 RESID 68 (H): C 173.150 173.150 173.340 -0.190 RESID 68 (H): CA 55.000 55.000 54.044 0.956 RESID 68 (H): CB 30.530 30.530 31.158 -0.628 RESID 68 (H): H 9.230 9.230 8.787 0.443 RESID 69 (L): N 124.460 124.460 130.324 -5.864 RESID 69 (L): HA 5.190 5.190 4.910 0.280 RESID 69 (L): C 175.270 175.270 173.967 1.303 RESID 69 (L): CA 53.890 53.890 53.473 0.417 RESID 69 (L): CB 44.380 44.380 45.299 -0.919 RESID 69 (L): H 8.340 8.340 9.321 -0.981 RESID 70 (V): N 126.940 126.940 126.962 -0.022 RESID 70 (V): HA 4.350 4.350 4.365 -0.015 RESID 70 (V): C 174.000 174.000 174.537 -0.537 RESID 70 (V): CA 60.800 60.800 60.587 0.213 RESID 70 (V): CB 34.910 34.910 34.069 0.841 RESID 70 (V): H 9.200 9.200 8.593 0.607 RESID 71 (L): N 123.130 123.130 127.218 -4.088 RESID 71 (L): HA 5.060 5.060 4.440 0.620 RESID 71 (L): C 177.830 177.830 176.219 1.611 RESID 71 (L): CA 53.940 53.940 54.561 -0.621 RESID 71 (L): CB 42.850 42.850 42.781 0.069 RESID 71 (L): H 8.120 8.120 8.582 -0.462 RESID 72 (R): N 123.490 123.490 125.624 -2.134 RESID 72 (R): HA 4.301 4.301 4.358 -0.057 RESID 72 (R): C 175.350 175.350 175.199 0.151 RESID 72 (R): CA 55.610 55.610 56.121 -0.511 RESID 72 (R): CB 31.350 31.350 30.843 0.507 RESID 72 (R): H 8.580 8.580 8.625 -0.045 N HA C CA CB H RESID 3 (I): -2.229 -0.342 -0.844 0.273 0.034 -0.389 RESID 4 (F): -0.847 -0.015 0.219 -0.814 -0.904 0.200 RESID 5 (V): 4.087 -0.536 0.682 0.645 -0.359 -0.040 RESID 6 (K): -0.875 -0.159 0.772 0.450 -1.505 -0.531 RESID 7 (T): -2.402 -0.158 0.402 -0.377 0.021 -0.215 RESID 8 (L): -2.793 -0.017 1.327 -0.121 -0.072 0.274 RESID 9 (T): -3.228 0.022 0.003 0.096 -0.479 0.002 RESID 10 (G): -2.577 ----- 0.670 0.445 ----- -0.568 RESID 11 (K): -0.487 -0.053 0.512 -0.106 -0.133 -0.548 RESID 12 (T): -1.577 -0.139 -0.290 0.568 0.166 0.270 RESID 13 (I): 0.713 -0.099 0.207 0.239 -1.209 0.354 RESID 14 (T): 3.074 -0.050 -0.465 1.145 0.044 0.388 RESID 15 (L): 1.229 0.044 -0.457 -0.986 1.969 -0.103 RESID 16 (E): -2.005 -0.245 -0.218 -0.731 -0.949 -0.565 RESID 17 (V): -1.974 -0.321 -0.493 -0.303 0.685 0.138 RESID 18 (E): -3.405 0.266 0.600 0.200 0.961 -0.028 RESID 19 (P): ----- -0.138 -2.342 -0.204 -0.050 ----- RESID 20 (S): -4.854 0.059 -0.043 -1.537 0.745 -1.039 RESID 21 (D): -2.092 -0.007 0.401 0.281 -0.696 0.459 RESID 22 (T): -4.762 0.044 0.242 -0.757 0.102 -0.246 RESID 23 (I): -1.794 -0.020 1.251 -1.496 -1.804 -0.254 RESID 24 (E): 0.165 0.009 0.026 0.294 -1.196 1.313 RESID 25 (N): 2.346 0.012 0.592 -0.051 -0.351 0.431 RESID 26 (V): 1.228 -0.275 -0.094 1.304 -0.185 -0.577 RESID 27 (K): -1.113 0.424 1.456 -0.630 1.563 0.207 RESID 28 (A): 1.661 -0.043 0.910 0.697 -0.741 0.316 RESID 29 (K): 0.212 0.185 1.188 0.204 0.906 -0.189 RESID 30 (I): 0.482 -0.039 0.795 1.019 -0.707 0.082 RESID 31 (Q): 3.472 -0.165 0.327 0.890 -0.733 0.226 RESID 32 (D): -0.166 -0.050 -0.740 0.380 -0.293 -0.024 RESID 33 (K): -2.358 0.045 -0.124 -0.529 0.981 -0.067 RESID 34 (E): -0.681 0.166 0.707 -0.835 0.638 0.697 RESID 35 (G): 0.353 ----- -0.360 0.644 ----- 0.257 RESID 36 (I): -1.513 0.099 -0.571 0.504 3.934 -1.630 RESID 37 (P): ----- 0.123 0.839 -0.964 0.552 ----- RESID 38 (P): ----- -0.075 -0.158 0.554 1.043 ----- RESID 39 (D): -3.486 0.041 -0.889 -1.236 -0.908 -0.196 RESID 40 (Q): -0.649 0.274 -0.360 -1.411 0.699 -0.404 RESID 41 (Q): -0.352 -0.508 0.747 0.936 1.759 0.282 RESID 42 (R): -3.261 -0.109 0.282 0.097 -0.391 0.141 RESID 43 (L): -3.311 ----- -0.493 -1.516 1.920 0.133 RESID 44 (I): 0.611 0.145 1.853 -1.365 0.146 0.014 RESID 45 (F): -1.159 0.049 0.248 0.264 0.379 -0.160 RESID 46 (A): 4.170 0.089 -0.664 -0.110 -0.073 0.262 RESID 47 (G): -2.362 ----- -0.428 0.353 ----- -0.534 RESID 48 (K): 1.161 -0.097 -0.361 -0.280 0.247 0.171 RESID 49 (Q): 0.784 -0.370 0.257 0.582 -1.024 0.260 RESID 50 (L): 0.720 -0.240 0.079 0.364 -0.920 0.584 RESID 51 (E): -0.690 0.096 -0.735 -0.257 0.736 0.101 RESID 52 (D): -3.780 -0.009 -0.479 -1.136 0.106 -0.681 RESID 53 (G): 2.102 ----- 1.014 0.542 ----- 0.978 RESID 54 (R): -0.856 0.010 0.415 0.457 -1.696 0.021 RESID 55 (T): -3.862 0.276 0.528 -0.587 1.645 0.038 RESID 56 (L): -3.920 -0.094 2.163 0.774 -1.028 -0.410 RESID 57 (S): -2.011 0.307 1.629 -0.913 -0.269 0.082 RESID 58 (D): 3.911 0.005 0.016 0.475 -0.375 0.237 RESID 59 (Y): -0.111 0.008 -0.153 2.024 1.583 0.038 RESID 60 (N): 0.056 -0.026 -0.338 -0.237 1.016 -0.029 RESID 61 (I): -0.868 -0.426 -0.787 -0.269 -0.994 -0.574 RESID 62 (Q): -0.483 -0.317 0.614 0.504 -0.713 -0.380 RESID 63 (K): -0.817 -0.126 -1.263 -0.076 0.775 -0.148 RESID 64 (E): -4.885 -0.447 -0.981 0.022 -2.817 0.243 RESID 65 (S): -0.481 0.254 -1.685 -0.119 1.184 0.010 RESID 66 (T): -2.519 0.061 -0.102 0.771 0.078 0.433 RESID 67 (L): -0.131 0.238 0.308 0.196 0.459 0.292 RESID 68 (H): -4.807 0.003 -0.190 0.956 -0.628 0.443 RESID 69 (L): -5.864 0.280 1.303 0.417 -0.919 -0.981 RESID 70 (V): -0.022 -0.015 -0.537 0.213 0.841 0.607 RESID 71 (L): -4.088 0.620 1.611 -0.621 0.069 -0.462 RESID 72 (R): -2.134 -0.057 0.151 -0.511 0.507 -0.045 DATA CS_STAT_INFO N RMS: 2.492 ppm Count: 68 Average Difference: 0.962 +/- 2.316 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 74 Average Difference: -0.008 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.832 ppm Count: 71 Average Difference: -0.154 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 0.734 ppm Count: 71 Average Difference: -0.002 +/- 0.739 ppm DATA CS_STAT_INFO CB RMS: 1.065 ppm Count: 67 Average Difference: -0.038 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 68 Average Difference: 0.007 +/- 0.468 ppm ############################################################################ For conformer 216: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.361 1.859 RESID 2 (Q): HA 5.249 5.249 5.454 -0.205 RESID 2 (Q): C 175.920 175.920 174.955 0.965 RESID 2 (Q): CA 55.080 55.080 54.660 0.420 RESID 2 (Q): CB 30.760 30.760 30.819 -0.059 RESID 2 (Q): H 8.900 8.900 8.435 0.465 RESID 3 (I): N 115.340 115.340 118.153 -2.813 RESID 3 (I): HA 4.213 4.213 4.467 -0.254 RESID 3 (I): C 172.450 172.450 173.236 -0.786 RESID 3 (I): CA 59.570 59.570 59.261 0.309 RESID 3 (I): CB 42.210 42.210 41.952 0.258 RESID 3 (I): H 8.320 8.320 8.670 -0.350 RESID 4 (F): N 118.110 118.110 119.923 -1.813 RESID 4 (F): HA 5.630 5.630 5.428 0.202 RESID 4 (F): C 175.320 175.320 175.459 -0.139 RESID 4 (F): CA 55.210 55.210 56.211 -1.001 RESID 4 (F): CB 41.480 41.480 41.725 -0.245 RESID 4 (F): H 8.610 8.610 8.601 0.009 RESID 5 (V): N 121.000 121.000 121.312 -0.312 RESID 5 (V): HA 4.725 4.725 4.807 -0.082 RESID 5 (V): C 174.870 174.870 175.027 -0.157 RESID 5 (V): CA 60.620 60.620 61.597 -0.977 RESID 5 (V): CB 34.230 34.230 34.561 -0.331 RESID 5 (V): H 9.300 9.300 9.327 -0.027 RESID 6 (K): N 127.520 127.520 126.687 0.833 RESID 6 (K): HA 5.367 5.367 5.606 -0.239 RESID 6 (K): C 177.140 177.140 176.820 0.320 RESID 6 (K): CA 54.520 54.520 54.319 0.201 RESID 6 (K): CB 35.050 35.050 36.303 -1.253 RESID 6 (K): H 8.820 8.820 9.412 -0.592 RESID 7 (T): N 115.400 115.400 116.460 -1.060 RESID 7 (T): HA 4.970 4.970 4.971 -0.001 RESID 7 (T): C 176.910 176.910 176.581 0.329 RESID 7 (T): CA 60.470 60.470 61.165 -0.695 RESID 7 (T): CB 70.630 70.630 70.491 0.139 RESID 7 (T): H 8.730 8.730 8.676 0.054 RESID 8 (L): N 121.330 121.330 122.755 -1.425 RESID 8 (L): HA 4.310 4.310 4.101 0.209 RESID 8 (L): C 178.800 178.800 178.081 0.719 RESID 8 (L): CA 57.580 57.580 57.858 -0.278 RESID 8 (L): CB 41.970 41.970 41.708 0.262 RESID 8 (L): H 9.100 9.100 8.708 0.392 RESID 9 (T): N 105.590 105.590 109.760 -4.170 RESID 9 (T): HA 4.428 4.428 4.225 0.203 RESID 9 (T): C 175.520 175.520 175.613 -0.093 RESID 9 (T): CA 61.400 61.400 62.249 -0.849 RESID 9 (T): CB 69.140 69.140 69.150 -0.010 RESID 9 (T): H 7.630 7.630 7.853 -0.223 RESID 10 (G): N 108.890 108.890 111.721 -2.831 RESID 10 (G): C 174.070 174.070 173.328 0.742 RESID 10 (G): CA 45.460 45.460 44.888 0.572 RESID 10 (G): H 7.810 7.810 8.089 -0.279 RESID 11 (K): N 121.600 121.600 120.903 0.697 RESID 11 (K): HA 4.361 4.361 4.378 -0.017 RESID 11 (K): C 175.940 175.940 175.403 0.537 RESID 11 (K): CA 56.280 56.280 56.590 -0.310 RESID 11 (K): CB 33.200 33.200 33.337 -0.137 RESID 11 (K): H 7.280 7.280 7.583 -0.303 RESID 12 (T): N 120.440 120.440 121.249 -0.809 RESID 12 (T): HA 5.046 5.046 5.047 -0.001 RESID 12 (T): C 174.320 174.320 174.583 -0.263 RESID 12 (T): CA 62.390 62.390 61.853 0.537 RESID 12 (T): CB 69.910 69.910 69.963 -0.053 RESID 12 (T): H 8.650 8.650 8.169 0.481 RESID 13 (I): N 127.110 127.110 127.268 -0.158 RESID 13 (I): HA 4.544 4.544 4.419 0.125 RESID 13 (I): C 175.220 175.220 174.964 0.256 RESID 13 (I): CA 59.980 59.980 61.055 -1.075 RESID 13 (I): CB 40.950 40.950 40.032 0.918 RESID 13 (I): H 9.450 9.450 9.165 0.285 RESID 14 (T): N 121.520 121.520 123.250 -1.730 RESID 14 (T): HA 4.964 4.964 4.924 0.040 RESID 14 (T): C 173.790 173.790 173.605 0.185 RESID 14 (T): CA 61.940 61.940 61.633 0.307 RESID 14 (T): CB 69.650 69.650 70.322 -0.672 RESID 14 (T): H 8.710 8.710 8.441 0.269 RESID 15 (L): N 124.800 124.800 127.679 -2.879 RESID 15 (L): HA 4.780 4.780 4.723 0.057 RESID 15 (L): C 174.670 174.670 175.055 -0.385 RESID 15 (L): CA 52.830 52.830 53.405 -0.575 RESID 15 (L): CB 47.070 47.070 45.303 1.767 RESID 15 (L): H 8.710 8.710 9.041 -0.331 RESID 16 (E): N 122.160 122.160 121.904 0.256 RESID 16 (E): HA 4.917 4.917 5.324 -0.407 RESID 16 (E): C 175.860 175.860 175.692 0.168 RESID 16 (E): CA 54.820 54.820 55.250 -0.430 RESID 16 (E): CB 29.450 29.450 31.206 -1.756 RESID 16 (E): H 8.140 8.140 8.548 -0.408 RESID 17 (V): N 117.210 117.210 120.212 -3.002 RESID 17 (V): HA 4.714 4.714 4.920 -0.206 RESID 17 (V): C 174.160 174.160 174.171 -0.011 RESID 17 (V): CA 58.430 58.430 59.707 -1.277 RESID 17 (V): CB 36.400 36.400 35.966 0.434 RESID 17 (V): H 8.900 8.900 8.629 0.271 RESID 18 (E): N 118.990 118.990 121.937 -2.947 RESID 18 (E): HA 5.079 5.079 4.877 0.202 RESID 18 (E): C 176.160 176.160 175.180 0.980 RESID 18 (E): CA 52.720 52.720 52.707 0.013 RESID 18 (E): CB 30.310 30.310 29.971 0.339 RESID 18 (E): H 8.640 8.640 8.254 0.386 RESID 19 (P): HA 4.141 4.141 4.338 -0.197 RESID 19 (P): C 175.310 175.310 177.526 -2.216 RESID 19 (P): CA 65.470 65.470 65.230 0.240 RESID 19 (P): CB 31.950 31.950 31.760 0.190 RESID 20 (S): N 103.400 103.400 110.316 -6.916 RESID 20 (S): HA 4.370 4.370 4.342 0.028 RESID 20 (S): C 174.660 174.660 174.716 -0.056 RESID 20 (S): CA 57.400 57.400 58.506 -1.106 RESID 20 (S): CB 63.370 63.370 62.743 0.627 RESID 20 (S): H 7.040 7.040 8.417 -1.377 RESID 21 (D): N 123.480 123.480 124.978 -1.498 RESID 21 (D): HA 4.695 4.695 4.844 -0.149 RESID 21 (D): C 176.360 176.360 175.884 0.476 RESID 21 (D): CA 55.700 55.700 54.674 1.026 RESID 21 (D): CB 40.800 40.800 41.944 -1.144 RESID 21 (D): H 8.030 8.030 7.558 0.472 RESID 22 (T): N 108.800 108.800 114.784 -5.984 RESID 22 (T): HA 4.920 4.920 4.814 0.106 RESID 22 (T): C 176.750 176.750 176.215 0.535 RESID 22 (T): CA 59.690 59.690 61.466 -1.776 RESID 22 (T): CB 71.200 71.200 70.261 0.939 RESID 22 (T): H 7.900 7.900 8.288 -0.388 RESID 23 (I): N 121.190 121.190 122.851 -1.661 RESID 23 (I): HA 3.657 3.657 3.789 -0.132 RESID 23 (I): C 179.040 179.040 177.709 1.331 RESID 23 (I): CA 62.260 62.260 63.548 -1.288 RESID 23 (I): CB 34.350 34.350 36.692 -2.342 RESID 23 (I): H 8.560 8.560 8.503 0.057 RESID 24 (E): N 120.830 120.830 119.700 1.130 RESID 24 (E): HA 3.917 3.917 3.978 -0.061 RESID 24 (E): C 178.640 178.640 178.573 0.067 RESID 24 (E): CA 60.220 60.220 59.388 0.832 RESID 24 (E): CB 28.280 28.280 28.834 -0.554 RESID 24 (E): H 9.760 9.760 8.730 1.030 RESID 25 (N): N 120.570 120.570 118.887 1.683 RESID 25 (N): HA 4.525 4.525 4.532 -0.007 RESID 25 (N): C 178.380 178.380 177.663 0.717 RESID 25 (N): CA 56.060 56.060 55.989 0.071 RESID 25 (N): CB 38.450 38.450 38.913 -0.462 RESID 25 (N): H 7.920 7.920 7.655 0.265 RESID 26 (V): N 121.710 121.710 121.445 0.265 RESID 26 (V): HA 3.397 3.397 3.657 -0.260 RESID 26 (V): C 177.950 177.950 177.635 0.315 RESID 26 (V): CA 67.660 67.660 66.183 1.477 RESID 26 (V): CB 30.840 30.840 31.545 -0.705 RESID 26 (V): H 8.070 8.070 8.490 -0.420 RESID 27 (K): N 118.860 118.860 120.417 -1.557 RESID 27 (K): HA 4.580 4.580 4.073 0.507 RESID 27 (K): C 180.550 180.550 179.011 1.539 RESID 27 (K): CA 59.250 59.250 60.015 -0.765 RESID 27 (K): CB 33.730 33.730 32.233 1.497 RESID 27 (K): H 8.560 8.560 8.482 0.078 RESID 28 (A): N 123.440 123.440 121.302 2.138 RESID 28 (A): HA 4.160 4.160 4.179 -0.019 RESID 28 (A): C 180.300 180.300 179.407 0.893 RESID 28 (A): CA 55.370 55.370 54.812 0.558 RESID 28 (A): CB 17.710 17.710 18.490 -0.780 RESID 28 (A): H 8.060 8.060 8.057 0.003 RESID 29 (K): N 119.940 119.940 119.156 0.784 RESID 29 (K): HA 4.207 4.207 4.077 0.130 RESID 29 (K): C 180.320 180.320 179.008 1.312 RESID 29 (K): CA 59.650 59.650 59.209 0.441 RESID 29 (K): CB 33.290 33.290 32.475 0.815 RESID 29 (K): H 7.850 7.850 7.729 0.121 RESID 30 (I): N 121.080 121.080 120.291 0.789 RESID 30 (I): HA 3.507 3.507 3.690 -0.183 RESID 30 (I): C 178.310 178.310 177.142 1.168 RESID 30 (I): CA 66.150 66.150 64.942 1.208 RESID 30 (I): CB 36.800 36.800 38.089 -1.289 RESID 30 (I): H 8.280 8.280 8.212 0.068 RESID 31 (Q): N 123.490 123.490 120.300 3.190 RESID 31 (Q): HA 3.829 3.829 3.922 -0.093 RESID 31 (Q): C 178.890 178.890 178.354 0.536 RESID 31 (Q): CA 60.000 60.000 59.214 0.786 RESID 31 (Q): CB 27.720 27.720 28.535 -0.815 RESID 31 (Q): H 8.580 8.580 8.417 0.163 RESID 32 (D): N 119.360 119.360 119.166 0.194 RESID 32 (D): HA 4.354 4.354 4.405 -0.051 RESID 32 (D): C 177.250 177.250 177.750 -0.500 RESID 32 (D): CA 57.190 57.190 56.773 0.417 RESID 32 (D): CB 40.580 40.580 40.810 -0.230 RESID 32 (D): H 8.010 8.010 7.950 0.060 RESID 33 (K): N 115.130 115.130 117.111 -1.981 RESID 33 (K): HA 4.337 4.337 4.460 -0.123 RESID 33 (K): C 177.870 177.870 177.502 0.368 RESID 33 (K): CA 58.050 58.050 57.208 0.842 RESID 33 (K): CB 34.170 34.170 33.568 0.602 RESID 33 (K): H 7.430 7.430 7.594 -0.164 RESID 34 (E): N 113.870 113.870 114.640 -0.770 RESID 34 (E): HA 4.625 4.625 4.505 0.120 RESID 34 (E): C 177.840 177.840 177.012 0.828 RESID 34 (E): CA 55.170 55.170 55.749 -0.579 RESID 34 (E): CB 32.660 32.660 31.836 0.824 RESID 34 (E): H 8.740 8.740 7.963 0.777 RESID 35 (G): N 108.650 108.650 109.274 -0.624 RESID 35 (G): C 173.960 173.960 174.667 -0.707 RESID 35 (G): CA 46.080 46.080 46.000 0.080 RESID 35 (G): H 8.530 8.530 7.994 0.536 RESID 36 (I): N 119.880 119.880 121.855 -1.975 RESID 36 (I): HA 4.445 4.445 4.399 0.046 RESID 36 (I): C 173.590 173.590 174.508 -0.918 RESID 36 (I): CA 57.750 57.750 56.408 1.342 RESID 36 (I): CB 40.580 40.580 36.932 3.648 RESID 36 (I): H 6.150 6.150 7.761 -1.611 RESID 37 (P): HA 4.634 4.634 4.628 0.006 RESID 37 (P): C 176.940 176.940 176.488 0.452 RESID 37 (P): CA 61.660 61.660 61.650 0.010 RESID 37 (P): CB 31.850 31.850 31.396 0.454 RESID 38 (P): HA 4.117 4.117 4.151 -0.034 RESID 38 (P): C 178.320 178.320 178.565 -0.245 RESID 38 (P): CA 66.260 66.260 66.012 0.248 RESID 38 (P): CB 32.890 32.890 31.834 1.056 RESID 39 (D): N 113.380 113.380 114.603 -1.223 RESID 39 (D): HA 4.430 4.430 4.416 0.014 RESID 39 (D): C 177.090 177.090 176.838 0.252 RESID 39 (D): CA 55.640 55.640 56.153 -0.513 RESID 39 (D): CB 39.540 39.540 40.538 -0.999 RESID 39 (D): H 8.550 8.550 8.586 -0.036 RESID 40 (Q): N 116.780 116.780 115.896 0.884 RESID 40 (Q): HA 4.464 4.464 4.290 0.174 RESID 40 (Q): C 175.380 175.380 175.487 -0.107 RESID 40 (Q): CA 55.640 55.640 55.449 0.191 RESID 40 (Q): CB 30.140 30.140 29.395 0.745 RESID 40 (Q): H 7.820 7.820 7.829 -0.009 RESID 41 (Q): N 117.720 117.720 120.015 -2.295 RESID 41 (Q): HA 4.244 4.244 4.443 -0.199 RESID 41 (Q): C 176.300 176.300 174.913 1.387 RESID 41 (Q): CA 56.470 56.470 55.635 0.835 RESID 41 (Q): CB 31.650 31.650 29.464 2.186 RESID 41 (Q): H 7.480 7.480 7.489 -0.009 RESID 42 (R): N 122.680 122.680 125.025 -2.345 RESID 42 (R): HA 4.500 4.500 4.551 -0.051 RESID 42 (R): C 174.050 174.050 174.698 -0.648 RESID 42 (R): CA 55.050 55.050 55.095 -0.045 RESID 42 (R): CB 31.750 31.750 31.610 0.140 RESID 42 (R): H 8.530 8.530 8.455 0.075 RESID 43 (L): N 124.040 124.040 127.280 -3.240 RESID 43 (L): C 175.290 175.290 175.585 -0.295 RESID 43 (L): CA 52.980 52.980 54.075 -1.095 RESID 43 (L): CB 45.790 45.790 43.532 2.258 RESID 43 (L): H 8.820 8.820 8.827 -0.007 RESID 44 (I): N 121.920 121.920 123.134 -1.214 RESID 44 (I): HA 4.992 4.992 4.972 0.020 RESID 44 (I): C 176.060 176.060 174.387 1.673 RESID 44 (I): CA 58.980 58.980 58.237 0.743 RESID 44 (I): CB 41.420 41.420 40.520 0.900 RESID 44 (I): H 9.030 9.030 8.970 0.060 RESID 45 (F): N 125.390 125.390 126.042 -0.652 RESID 45 (F): HA 5.045 5.045 4.823 0.222 RESID 45 (F): C 174.470 174.470 174.517 -0.047 RESID 45 (F): CA 57.020 57.020 55.321 1.700 RESID 45 (F): CB 43.760 43.760 42.848 0.912 RESID 45 (F): H 8.830 8.830 8.906 -0.076 RESID 46 (A): N 132.200 132.200 130.432 1.768 RESID 46 (A): HA 3.690 3.690 3.607 0.083 RESID 46 (A): C 177.290 177.290 177.615 -0.325 RESID 46 (A): CA 52.540 52.540 52.714 -0.174 RESID 46 (A): CB 16.570 16.570 16.193 0.377 RESID 46 (A): H 8.810 8.810 9.017 -0.207 RESID 47 (G): N 102.340 102.340 103.623 -1.283 RESID 47 (G): C 173.810 173.810 174.435 -0.625 RESID 47 (G): CA 45.350 45.350 45.287 0.063 RESID 47 (G): H 8.130 8.130 8.632 -0.502 RESID 48 (K): N 121.570 121.570 121.166 0.404 RESID 48 (K): HA 4.622 4.622 4.521 0.101 RESID 48 (K): C 174.700 174.700 175.441 -0.741 RESID 48 (K): CA 54.550 54.550 55.182 -0.632 RESID 48 (K): CB 34.530 34.530 33.930 0.600 RESID 48 (K): H 7.980 7.980 8.057 -0.077 RESID 49 (Q): N 122.410 122.410 124.148 -1.738 RESID 49 (Q): HA 4.560 4.560 4.517 0.043 RESID 49 (Q): C 175.670 175.670 175.508 0.162 RESID 49 (Q): CA 55.740 55.740 55.505 0.235 RESID 49 (Q): CB 29.000 29.000 29.375 -0.376 RESID 49 (Q): H 8.600 8.600 8.530 0.070 RESID 50 (L): N 125.520 125.520 128.884 -3.364 RESID 50 (L): HA 4.090 4.090 4.261 -0.171 RESID 50 (L): C 176.660 176.660 176.095 0.565 RESID 50 (L): CA 54.240 54.240 54.041 0.199 RESID 50 (L): CB 41.570 41.570 42.516 -0.945 RESID 50 (L): H 8.530 8.530 8.453 0.077 RESID 51 (E): N 122.940 122.940 120.448 2.492 RESID 51 (E): HA 4.488 4.488 4.598 -0.110 RESID 51 (E): C 175.870 175.870 176.882 -1.012 RESID 51 (E): CA 55.960 55.960 54.984 0.976 RESID 51 (E): CB 31.570 31.570 32.276 -0.706 RESID 51 (E): H 8.400 8.400 8.600 -0.200 RESID 52 (D): N 120.030 120.030 122.813 -2.783 RESID 52 (D): HA 4.359 4.359 4.462 -0.103 RESID 52 (D): C 177.330 177.330 177.835 -0.505 RESID 52 (D): CA 56.960 56.960 57.606 -0.646 RESID 52 (D): CB 40.850 40.850 40.861 -0.011 RESID 52 (D): H 8.160 8.160 8.833 -0.673 RESID 53 (G): N 106.660 106.660 104.875 1.785 RESID 53 (G): C 174.870 174.870 173.866 1.004 RESID 53 (G): CA 45.170 45.170 44.850 0.320 RESID 53 (G): H 9.390 9.390 8.407 0.983 RESID 54 (R): N 119.050 119.050 119.960 -0.910 RESID 54 (R): HA 4.695 4.695 4.578 0.117 RESID 54 (R): C 175.350 175.350 175.665 -0.315 RESID 54 (R): CA 54.390 54.390 53.272 1.118 RESID 54 (R): CB 32.650 32.650 32.761 -0.111 RESID 54 (R): H 7.460 7.460 7.222 0.238 RESID 55 (T): N 108.400 108.400 111.609 -3.209 RESID 55 (T): HA 5.240 5.240 4.951 0.289 RESID 55 (T): C 176.560 176.560 176.363 0.197 RESID 55 (T): CA 59.690 59.690 60.556 -0.866 RESID 55 (T): CB 72.260 72.260 70.771 1.489 RESID 55 (T): H 8.730 8.730 8.496 0.234 RESID 56 (L): N 117.920 117.920 121.729 -3.809 RESID 56 (L): HA 4.060 4.060 3.998 0.062 RESID 56 (L): C 180.810 180.810 178.922 1.888 RESID 56 (L): CA 58.710 58.710 57.951 0.759 RESID 56 (L): CB 40.370 40.370 41.492 -1.122 RESID 56 (L): H 8.140 8.140 8.969 -0.829 RESID 57 (S): N 113.330 113.330 115.685 -2.355 RESID 57 (S): HA 4.370 4.370 4.166 0.204 RESID 57 (S): C 178.310 178.310 176.817 1.493 RESID 57 (S): CA 61.080 61.080 62.094 -1.014 RESID 57 (S): CB 62.530 62.530 62.657 -0.127 RESID 57 (S): H 8.470 8.470 8.321 0.149 RESID 58 (D): N 124.190 124.190 121.829 2.361 RESID 58 (D): HA 4.296 4.296 4.329 -0.033 RESID 58 (D): C 177.400 177.400 177.625 -0.225 RESID 58 (D): CA 57.180 57.180 56.796 0.384 RESID 58 (D): CB 40.100 40.100 40.371 -0.271 RESID 58 (D): H 7.930 7.930 7.639 0.291 RESID 59 (Y): N 115.510 115.510 115.684 -0.174 RESID 59 (Y): HA 4.670 4.670 4.603 0.067 RESID 59 (Y): C 174.700 174.700 175.021 -0.321 RESID 59 (Y): CA 58.250 58.250 57.193 1.057 RESID 59 (Y): CB 40.070 40.070 38.266 1.804 RESID 59 (Y): H 7.250 7.250 7.312 -0.062 RESID 60 (N): N 115.900 115.900 117.598 -1.698 RESID 60 (N): HA 4.355 4.355 4.409 -0.054 RESID 60 (N): C 174.340 174.340 174.796 -0.456 RESID 60 (N): CA 54.120 54.120 54.177 -0.057 RESID 60 (N): CB 37.410 37.410 37.087 0.323 RESID 60 (N): H 8.150 8.150 7.876 0.274 RESID 61 (I): N 118.600 118.600 119.539 -0.939 RESID 61 (I): HA 3.393 3.393 3.981 -0.588 RESID 61 (I): C 174.610 174.610 175.099 -0.489 RESID 61 (I): CA 62.420 62.420 61.421 0.999 RESID 61 (I): CB 36.740 36.740 38.496 -1.756 RESID 61 (I): H 7.250 7.250 7.509 -0.259 RESID 62 (Q): N 124.740 124.740 124.666 0.074 RESID 62 (Q): HA 4.506 4.506 4.800 -0.294 RESID 62 (Q): C 175.970 175.970 175.631 0.339 RESID 62 (Q): CA 53.660 53.660 53.503 0.157 RESID 62 (Q): CB 31.650 31.650 31.882 -0.232 RESID 62 (Q): H 7.610 7.610 8.061 -0.451 RESID 63 (K): N 120.300 120.300 122.475 -2.175 RESID 63 (K): HA 4.001 4.001 4.014 -0.013 RESID 63 (K): C 175.810 175.810 176.641 -0.831 RESID 63 (K): CA 57.790 57.790 57.730 0.061 RESID 63 (K): CB 32.650 32.650 32.057 0.593 RESID 63 (K): H 8.490 8.490 8.676 -0.186 RESID 64 (E): N 113.950 113.950 116.347 -2.397 RESID 64 (E): HA 3.465 3.465 3.850 -0.385 RESID 64 (E): C 175.250 175.250 175.570 -0.320 RESID 64 (E): CA 57.890 57.890 58.076 -0.186 RESID 64 (E): CB 25.900 25.900 28.787 -2.887 RESID 64 (E): H 9.280 9.280 9.143 0.137 RESID 65 (S): N 114.730 114.730 116.195 -1.465 RESID 65 (S): HA 4.640 4.640 4.507 0.133 RESID 65 (S): C 172.160 172.160 173.839 -1.679 RESID 65 (S): CA 60.890 60.890 60.636 0.254 RESID 65 (S): CB 64.910 64.910 63.788 1.122 RESID 65 (S): H 7.670 7.670 7.699 -0.029 RESID 66 (T): N 117.110 117.110 120.570 -3.460 RESID 66 (T): HA 5.270 5.270 5.042 0.228 RESID 66 (T): C 173.950 173.950 174.074 -0.124 RESID 66 (T): CA 62.340 62.340 62.441 -0.101 RESID 66 (T): CB 70.080 70.080 69.909 0.171 RESID 66 (T): H 8.730 8.730 8.305 0.425 RESID 67 (L): N 127.110 127.110 126.179 0.931 RESID 67 (L): HA 5.060 5.060 4.645 0.415 RESID 67 (L): C 175.770 175.770 175.683 0.087 RESID 67 (L): CA 53.900 53.900 54.058 -0.158 RESID 67 (L): CB 44.260 44.260 43.737 0.523 RESID 67 (L): H 9.410 9.410 9.086 0.324 RESID 68 (H): N 118.380 118.380 119.077 -0.697 RESID 68 (H): HA 5.240 5.240 5.499 -0.259 RESID 68 (H): C 173.150 173.150 174.375 -1.225 RESID 68 (H): CA 55.000 55.000 54.187 0.813 RESID 68 (H): CB 30.530 30.530 31.613 -1.083 RESID 68 (H): H 9.230 9.230 9.111 0.119 RESID 69 (L): N 124.460 124.460 128.123 -3.663 RESID 69 (L): HA 5.190 5.190 5.116 0.074 RESID 69 (L): C 175.270 175.270 174.321 0.949 RESID 69 (L): CA 53.890 53.890 53.468 0.422 RESID 69 (L): CB 44.380 44.380 44.530 -0.150 RESID 69 (L): H 8.340 8.340 9.063 -0.723 RESID 70 (V): N 126.940 126.940 124.733 2.207 RESID 70 (V): HA 4.350 4.350 4.654 -0.304 RESID 70 (V): C 174.000 174.000 173.487 0.513 RESID 70 (V): CA 60.800 60.800 59.678 1.122 RESID 70 (V): CB 34.910 34.910 35.520 -0.610 RESID 70 (V): H 9.200 9.200 9.007 0.193 RESID 71 (L): N 123.130 123.130 125.302 -2.172 RESID 71 (L): HA 5.060 5.060 5.146 -0.086 RESID 71 (L): C 177.830 177.830 176.423 1.407 RESID 71 (L): CA 53.940 53.940 53.529 0.411 RESID 71 (L): CB 42.850 42.850 43.449 -0.599 RESID 71 (L): H 8.120 8.120 8.304 -0.184 RESID 72 (R): N 123.490 123.490 125.756 -2.266 RESID 72 (R): HA 4.301 4.301 4.434 -0.133 RESID 72 (R): C 175.350 175.350 175.061 0.289 RESID 72 (R): CA 55.610 55.610 56.055 -0.445 RESID 72 (R): CB 31.350 31.350 31.225 0.125 RESID 72 (R): H 8.580 8.580 8.348 0.232 N HA C CA CB H RESID 3 (I): -2.813 -0.254 -0.786 0.309 0.258 -0.350 RESID 4 (F): -1.813 0.202 -0.139 -1.001 -0.245 0.009 RESID 5 (V): -0.312 -0.082 -0.157 -0.977 -0.331 -0.027 RESID 6 (K): 0.833 -0.239 0.320 0.201 -1.253 -0.592 RESID 7 (T): -1.060 -0.001 0.329 -0.695 0.139 0.054 RESID 8 (L): -1.425 0.209 0.719 -0.278 0.262 0.392 RESID 9 (T): -4.170 0.203 -0.093 -0.849 -0.010 -0.223 RESID 10 (G): -2.831 ----- 0.742 0.572 ----- -0.279 RESID 11 (K): 0.697 -0.017 0.537 -0.310 -0.137 -0.303 RESID 12 (T): -0.809 -0.001 -0.263 0.537 -0.053 0.481 RESID 13 (I): -0.158 0.125 0.256 -1.075 0.918 0.285 RESID 14 (T): -1.730 0.040 0.185 0.307 -0.672 0.269 RESID 15 (L): -2.879 0.057 -0.385 -0.575 1.767 -0.331 RESID 16 (E): 0.256 -0.407 0.168 -0.430 -1.756 -0.408 RESID 17 (V): -3.002 -0.206 -0.011 -1.277 0.434 0.271 RESID 18 (E): -2.947 0.202 0.980 0.013 0.339 0.386 RESID 19 (P): ----- -0.197 -2.216 0.240 0.190 ----- RESID 20 (S): -6.916 0.028 -0.056 -1.106 0.627 -1.377 RESID 21 (D): -1.498 -0.149 0.476 1.026 -1.144 0.472 RESID 22 (T): -5.984 0.106 0.535 -1.776 0.939 -0.388 RESID 23 (I): -1.661 -0.132 1.331 -1.288 -2.342 0.057 RESID 24 (E): 1.130 -0.061 0.067 0.832 -0.554 1.030 RESID 25 (N): 1.683 -0.007 0.717 0.071 -0.462 0.265 RESID 26 (V): 0.265 -0.260 0.315 1.477 -0.705 -0.420 RESID 27 (K): -1.557 0.507 1.539 -0.765 1.497 0.078 RESID 28 (A): 2.138 -0.019 0.893 0.558 -0.780 0.003 RESID 29 (K): 0.784 0.130 1.312 0.441 0.815 0.121 RESID 30 (I): 0.789 -0.183 1.168 1.208 -1.289 0.068 RESID 31 (Q): 3.190 -0.093 0.536 0.786 -0.815 0.163 RESID 32 (D): 0.194 -0.051 -0.500 0.417 -0.230 0.060 RESID 33 (K): -1.981 -0.123 0.368 0.842 0.602 -0.164 RESID 34 (E): -0.770 0.120 0.828 -0.579 0.824 0.777 RESID 35 (G): -0.624 ----- -0.707 0.080 ----- 0.536 RESID 36 (I): -1.975 0.046 -0.918 1.342 3.648 -1.611 RESID 37 (P): ----- 0.006 0.452 0.010 0.454 ----- RESID 38 (P): ----- -0.034 -0.245 0.248 1.056 ----- RESID 39 (D): -1.223 0.014 0.252 -0.513 -0.999 -0.036 RESID 40 (Q): 0.884 0.174 -0.107 0.191 0.745 -0.009 RESID 41 (Q): -2.295 -0.199 1.387 0.835 2.186 -0.009 RESID 42 (R): -2.345 -0.051 -0.648 -0.045 0.140 0.075 RESID 43 (L): -3.240 ----- -0.295 -1.095 2.258 -0.007 RESID 44 (I): -1.214 0.020 1.673 0.743 0.900 0.060 RESID 45 (F): -0.652 0.222 -0.047 1.700 0.912 -0.076 RESID 46 (A): 1.768 0.083 -0.325 -0.174 0.377 -0.207 RESID 47 (G): -1.283 ----- -0.625 0.063 ----- -0.502 RESID 48 (K): 0.404 0.101 -0.741 -0.632 0.600 -0.077 RESID 49 (Q): -1.738 0.043 0.162 0.235 -0.376 0.070 RESID 50 (L): -3.364 -0.171 0.565 0.199 -0.945 0.077 RESID 51 (E): 2.492 -0.110 -1.012 0.976 -0.706 -0.200 RESID 52 (D): -2.783 -0.103 -0.505 -0.646 -0.011 -0.673 RESID 53 (G): 1.785 ----- 1.004 0.320 ----- 0.983 RESID 54 (R): -0.910 0.117 -0.315 1.118 -0.111 0.238 RESID 55 (T): -3.209 0.289 0.197 -0.866 1.489 0.234 RESID 56 (L): -3.809 0.062 1.888 0.759 -1.122 -0.829 RESID 57 (S): -2.355 0.204 1.493 -1.014 -0.127 0.149 RESID 58 (D): 2.361 -0.033 -0.225 0.384 -0.271 0.291 RESID 59 (Y): -0.174 0.067 -0.321 1.057 1.804 -0.062 RESID 60 (N): -1.698 -0.054 -0.456 -0.057 0.323 0.274 RESID 61 (I): -0.939 -0.588 -0.489 0.999 -1.756 -0.259 RESID 62 (Q): 0.074 -0.294 0.339 0.157 -0.232 -0.451 RESID 63 (K): -2.175 -0.013 -0.831 0.061 0.593 -0.186 RESID 64 (E): -2.397 -0.385 -0.320 -0.186 -2.887 0.137 RESID 65 (S): -1.465 0.133 -1.679 0.254 1.122 -0.029 RESID 66 (T): -3.460 0.228 -0.124 -0.101 0.171 0.425 RESID 67 (L): 0.931 0.415 0.087 -0.158 0.523 0.324 RESID 68 (H): -0.697 -0.259 -1.225 0.813 -1.083 0.119 RESID 69 (L): -3.663 0.074 0.949 0.422 -0.150 -0.723 RESID 70 (V): 2.207 -0.304 0.513 1.122 -0.610 0.193 RESID 71 (L): -2.172 -0.086 1.407 0.411 -0.599 -0.184 RESID 72 (R): -2.266 -0.133 0.289 -0.445 0.125 0.232 DATA CS_STAT_INFO N RMS: 2.271 ppm Count: 68 Average Difference: 1.084 +/- 2.011 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 74 Average Difference: -0.017 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.801 ppm Count: 71 Average Difference: -0.157 +/- 0.790 ppm DATA CS_STAT_INFO CA RMS: 0.751 ppm Count: 71 Average Difference: -0.082 +/- 0.752 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 67 Average Difference: -0.063 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 68 Average Difference: 0.013 +/- 0.443 ppm ############################################################################ For conformer 217: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 124.941 -1.721 RESID 2 (Q): HA 5.249 5.249 5.052 0.197 RESID 2 (Q): C 175.920 175.920 173.664 2.256 RESID 2 (Q): CA 55.080 55.080 54.465 0.615 RESID 2 (Q): CB 30.760 30.760 30.091 0.669 RESID 2 (Q): H 8.900 8.900 8.287 0.613 RESID 3 (I): N 115.340 115.340 116.333 -0.993 RESID 3 (I): HA 4.213 4.213 4.254 -0.041 RESID 3 (I): C 172.450 172.450 173.012 -0.562 RESID 3 (I): CA 59.570 59.570 59.850 -0.280 RESID 3 (I): CB 42.210 42.210 42.088 0.122 RESID 3 (I): H 8.320 8.320 8.688 -0.368 RESID 4 (F): N 118.110 118.110 119.174 -1.064 RESID 4 (F): HA 5.630 5.630 5.712 -0.082 RESID 4 (F): C 175.320 175.320 175.592 -0.272 RESID 4 (F): CA 55.210 55.210 55.209 0.001 RESID 4 (F): CB 41.480 41.480 42.260 -0.779 RESID 4 (F): H 8.610 8.610 8.530 0.080 RESID 5 (V): N 121.000 121.000 119.844 1.156 RESID 5 (V): HA 4.725 4.725 4.907 -0.182 RESID 5 (V): C 174.870 174.870 174.925 -0.055 RESID 5 (V): CA 60.620 60.620 61.113 -0.493 RESID 5 (V): CB 34.230 34.230 35.211 -0.980 RESID 5 (V): H 9.300 9.300 8.993 0.307 RESID 6 (K): N 127.520 127.520 127.578 -0.058 RESID 6 (K): HA 5.367 5.367 5.404 -0.037 RESID 6 (K): C 177.140 177.140 176.732 0.408 RESID 6 (K): CA 54.520 54.520 54.570 -0.050 RESID 6 (K): CB 35.050 35.050 34.781 0.269 RESID 6 (K): H 8.820 8.820 8.633 0.187 RESID 7 (T): N 115.400 115.400 115.958 -0.558 RESID 7 (T): HA 4.970 4.970 4.368 0.602 RESID 7 (T): C 176.910 176.910 176.385 0.525 RESID 7 (T): CA 60.470 60.470 60.825 -0.355 RESID 7 (T): CB 70.630 70.630 69.972 0.658 RESID 7 (T): H 8.730 8.730 8.549 0.181 RESID 8 (L): N 121.330 121.330 119.857 1.473 RESID 8 (L): HA 4.310 4.310 4.353 -0.043 RESID 8 (L): C 178.800 178.800 178.698 0.102 RESID 8 (L): CA 57.580 57.580 57.276 0.304 RESID 8 (L): CB 41.970 41.970 41.566 0.404 RESID 8 (L): H 9.100 9.100 8.569 0.531 RESID 9 (T): N 105.590 105.590 109.495 -3.905 RESID 9 (T): HA 4.428 4.428 4.241 0.187 RESID 9 (T): C 175.520 175.520 176.167 -0.647 RESID 9 (T): CA 61.400 61.400 62.366 -0.966 RESID 9 (T): CB 69.140 69.140 68.762 0.378 RESID 9 (T): H 7.630 7.630 7.878 -0.248 RESID 10 (G): N 108.890 108.890 110.908 -2.018 RESID 10 (G): C 174.070 174.070 173.602 0.468 RESID 10 (G): CA 45.460 45.460 45.418 0.042 RESID 10 (G): H 7.810 7.810 7.729 0.081 RESID 11 (K): N 121.600 121.600 120.390 1.210 RESID 11 (K): HA 4.361 4.361 4.362 -0.001 RESID 11 (K): C 175.940 175.940 175.237 0.703 RESID 11 (K): CA 56.280 56.280 56.577 -0.297 RESID 11 (K): CB 33.200 33.200 33.653 -0.453 RESID 11 (K): H 7.280 7.280 8.065 -0.785 RESID 12 (T): N 120.440 120.440 119.854 0.586 RESID 12 (T): HA 5.046 5.046 5.050 -0.004 RESID 12 (T): C 174.320 174.320 174.090 0.230 RESID 12 (T): CA 62.390 62.390 61.491 0.899 RESID 12 (T): CB 69.910 69.910 69.770 0.140 RESID 12 (T): H 8.650 8.650 8.249 0.401 RESID 13 (I): N 127.110 127.110 127.929 -0.819 RESID 13 (I): HA 4.544 4.544 4.446 0.098 RESID 13 (I): C 175.220 175.220 175.390 -0.170 RESID 13 (I): CA 59.980 59.980 60.517 -0.537 RESID 13 (I): CB 40.950 40.950 39.572 1.377 RESID 13 (I): H 9.450 9.450 9.128 0.322 RESID 14 (T): N 121.520 121.520 123.091 -1.571 RESID 14 (T): HA 4.964 4.964 4.848 0.116 RESID 14 (T): C 173.790 173.790 173.720 0.070 RESID 14 (T): CA 61.940 61.940 62.282 -0.342 RESID 14 (T): CB 69.650 69.650 69.957 -0.307 RESID 14 (T): H 8.710 8.710 8.475 0.235 RESID 15 (L): N 124.800 124.800 127.511 -2.711 RESID 15 (L): HA 4.780 4.780 4.638 0.142 RESID 15 (L): C 174.670 174.670 174.922 -0.252 RESID 15 (L): CA 52.830 52.830 54.008 -1.178 RESID 15 (L): CB 47.070 47.070 45.517 1.553 RESID 15 (L): H 8.710 8.710 9.082 -0.372 RESID 16 (E): N 122.160 122.160 126.122 -3.962 RESID 16 (E): HA 4.917 4.917 4.678 0.239 RESID 16 (E): C 175.860 175.860 175.641 0.219 RESID 16 (E): CA 54.820 54.820 55.435 -0.615 RESID 16 (E): CB 29.450 29.450 29.425 0.025 RESID 16 (E): H 8.140 8.140 8.733 -0.593 RESID 17 (V): N 117.210 117.210 120.656 -3.446 RESID 17 (V): HA 4.714 4.714 4.963 -0.249 RESID 17 (V): C 174.160 174.160 174.972 -0.812 RESID 17 (V): CA 58.430 58.430 58.553 -0.123 RESID 17 (V): CB 36.400 36.400 35.785 0.615 RESID 17 (V): H 8.900 8.900 9.057 -0.157 RESID 18 (E): N 118.990 118.990 122.480 -3.490 RESID 18 (E): HA 5.079 5.079 4.885 0.194 RESID 18 (E): C 176.160 176.160 175.743 0.417 RESID 18 (E): CA 52.720 52.720 52.862 -0.142 RESID 18 (E): CB 30.310 30.310 30.430 -0.120 RESID 18 (E): H 8.640 8.640 8.225 0.415 RESID 19 (P): HA 4.141 4.141 4.277 -0.136 RESID 19 (P): C 175.310 175.310 177.486 -2.176 RESID 19 (P): CA 65.470 65.470 65.207 0.263 RESID 19 (P): CB 31.950 31.950 31.774 0.176 RESID 20 (S): N 103.400 103.400 111.469 -8.069 RESID 20 (S): HA 4.370 4.370 4.302 0.068 RESID 20 (S): C 174.660 174.660 174.483 0.177 RESID 20 (S): CA 57.400 57.400 58.744 -1.344 RESID 20 (S): CB 63.370 63.370 62.672 0.698 RESID 20 (S): H 7.040 7.040 8.258 -1.218 RESID 21 (D): N 123.480 123.480 124.073 -0.593 RESID 21 (D): HA 4.695 4.695 4.737 -0.041 RESID 21 (D): C 176.360 176.360 175.643 0.717 RESID 21 (D): CA 55.700 55.700 54.889 0.811 RESID 21 (D): CB 40.800 40.800 41.864 -1.065 RESID 21 (D): H 8.030 8.030 7.672 0.358 RESID 22 (T): N 108.800 108.800 112.199 -3.399 RESID 22 (T): HA 4.920 4.920 5.031 -0.111 RESID 22 (T): C 176.750 176.750 176.379 0.371 RESID 22 (T): CA 59.690 59.690 60.324 -0.634 RESID 22 (T): CB 71.200 71.200 71.177 0.023 RESID 22 (T): H 7.900 7.900 8.823 -0.923 RESID 23 (I): N 121.190 121.190 122.626 -1.436 RESID 23 (I): HA 3.657 3.657 3.769 -0.112 RESID 23 (I): C 179.040 179.040 177.998 1.042 RESID 23 (I): CA 62.260 62.260 63.216 -0.956 RESID 23 (I): CB 34.350 34.350 36.259 -1.909 RESID 23 (I): H 8.560 8.560 8.495 0.065 RESID 24 (E): N 120.830 120.830 120.878 -0.048 RESID 24 (E): HA 3.917 3.917 3.967 -0.050 RESID 24 (E): C 178.640 178.640 178.649 -0.009 RESID 24 (E): CA 60.220 60.220 59.662 0.558 RESID 24 (E): CB 28.280 28.280 29.103 -0.823 RESID 24 (E): H 9.760 9.760 8.212 1.548 RESID 25 (N): N 120.570 120.570 118.007 2.563 RESID 25 (N): HA 4.525 4.525 4.458 0.067 RESID 25 (N): C 178.380 178.380 178.191 0.189 RESID 25 (N): CA 56.060 56.060 56.015 0.045 RESID 25 (N): CB 38.450 38.450 38.563 -0.113 RESID 25 (N): H 7.920 7.920 7.724 0.196 RESID 26 (V): N 121.710 121.710 120.631 1.079 RESID 26 (V): HA 3.397 3.397 3.609 -0.212 RESID 26 (V): C 177.950 177.950 177.360 0.590 RESID 26 (V): CA 67.660 67.660 66.526 1.134 RESID 26 (V): CB 30.840 30.840 31.438 -0.598 RESID 26 (V): H 8.070 8.070 7.867 0.203 RESID 27 (K): N 118.860 118.860 120.866 -2.006 RESID 27 (K): HA 4.580 4.580 4.140 0.440 RESID 27 (K): C 180.550 180.550 178.952 1.598 RESID 27 (K): CA 59.250 59.250 59.938 -0.688 RESID 27 (K): CB 33.730 33.730 32.215 1.515 RESID 27 (K): H 8.560 8.560 8.318 0.242 RESID 28 (A): N 123.440 123.440 120.280 3.160 RESID 28 (A): HA 4.160 4.160 4.067 0.093 RESID 28 (A): C 180.300 180.300 179.034 1.266 RESID 28 (A): CA 55.370 55.370 55.176 0.194 RESID 28 (A): CB 17.710 17.710 18.561 -0.851 RESID 28 (A): H 8.060 8.060 7.929 0.131 RESID 29 (K): N 119.940 119.940 119.800 0.140 RESID 29 (K): HA 4.207 4.207 4.002 0.205 RESID 29 (K): C 180.320 180.320 179.028 1.292 RESID 29 (K): CA 59.650 59.650 59.363 0.287 RESID 29 (K): CB 33.290 33.290 32.218 1.072 RESID 29 (K): H 7.850 7.850 7.373 0.477 RESID 30 (I): N 121.080 121.080 120.370 0.710 RESID 30 (I): HA 3.507 3.507 3.583 -0.076 RESID 30 (I): C 178.310 178.310 177.518 0.792 RESID 30 (I): CA 66.150 66.150 65.370 0.780 RESID 30 (I): CB 36.800 36.800 37.642 -0.842 RESID 30 (I): H 8.280 8.280 8.287 -0.007 RESID 31 (Q): N 123.490 123.490 120.816 2.674 RESID 31 (Q): HA 3.829 3.829 4.040 -0.211 RESID 31 (Q): C 178.890 178.890 177.970 0.920 RESID 31 (Q): CA 60.000 60.000 59.089 0.911 RESID 31 (Q): CB 27.720 27.720 28.523 -0.803 RESID 31 (Q): H 8.580 8.580 8.042 0.538 RESID 32 (D): N 119.360 119.360 118.247 1.113 RESID 32 (D): HA 4.354 4.354 4.444 -0.090 RESID 32 (D): C 177.250 177.250 178.319 -1.069 RESID 32 (D): CA 57.190 57.190 56.488 0.702 RESID 32 (D): CB 40.580 40.580 40.857 -0.277 RESID 32 (D): H 8.010 8.010 7.730 0.280 RESID 33 (K): N 115.130 115.130 118.588 -3.458 RESID 33 (K): HA 4.337 4.337 4.280 0.057 RESID 33 (K): C 177.870 177.870 178.109 -0.239 RESID 33 (K): CA 58.050 58.050 58.436 -0.386 RESID 33 (K): CB 34.170 34.170 33.438 0.732 RESID 33 (K): H 7.430 7.430 7.590 -0.160 RESID 34 (E): N 113.870 113.870 115.364 -1.494 RESID 34 (E): HA 4.625 4.625 4.404 0.221 RESID 34 (E): C 177.840 177.840 176.650 1.190 RESID 34 (E): CA 55.170 55.170 55.068 0.102 RESID 34 (E): CB 32.660 32.660 31.119 1.541 RESID 34 (E): H 8.740 8.740 8.183 0.557 RESID 35 (G): N 108.650 108.650 108.391 0.259 RESID 35 (G): C 173.960 173.960 174.879 -0.919 RESID 35 (G): CA 46.080 46.080 45.775 0.305 RESID 35 (G): H 8.530 8.530 7.681 0.849 RESID 36 (I): N 119.880 119.880 121.833 -1.953 RESID 36 (I): HA 4.445 4.445 4.388 0.057 RESID 36 (I): C 173.590 173.590 174.192 -0.602 RESID 36 (I): CA 57.750 57.750 56.654 1.096 RESID 36 (I): CB 40.580 40.580 36.967 3.613 RESID 36 (I): H 6.150 6.150 7.690 -1.540 RESID 37 (P): HA 4.634 4.634 4.775 -0.141 RESID 37 (P): C 176.940 176.940 176.257 0.683 RESID 37 (P): CA 61.660 61.660 61.797 -0.137 RESID 37 (P): CB 31.850 31.850 31.456 0.394 RESID 38 (P): HA 4.117 4.117 4.170 -0.053 RESID 38 (P): C 178.320 178.320 178.203 0.117 RESID 38 (P): CA 66.260 66.260 65.632 0.629 RESID 38 (P): CB 32.890 32.890 31.754 1.136 RESID 39 (D): N 113.380 113.380 115.506 -2.126 RESID 39 (D): HA 4.430 4.430 4.435 -0.005 RESID 39 (D): C 177.090 177.090 177.222 -0.132 RESID 39 (D): CA 55.640 55.640 56.558 -0.918 RESID 39 (D): CB 39.540 39.540 40.028 -0.488 RESID 39 (D): H 8.550 8.550 8.706 -0.156 RESID 40 (Q): N 116.780 116.780 117.527 -0.747 RESID 40 (Q): HA 4.464 4.464 4.242 0.222 RESID 40 (Q): C 175.380 175.380 175.351 0.029 RESID 40 (Q): CA 55.640 55.640 56.974 -1.335 RESID 40 (Q): CB 30.140 30.140 29.852 0.288 RESID 40 (Q): H 7.820 7.820 8.185 -0.365 RESID 41 (Q): N 117.720 117.720 118.646 -0.926 RESID 41 (Q): HA 4.244 4.244 4.513 -0.269 RESID 41 (Q): C 176.300 176.300 175.347 0.953 RESID 41 (Q): CA 56.470 56.470 55.544 0.927 RESID 41 (Q): CB 31.650 31.650 29.722 1.928 RESID 41 (Q): H 7.480 7.480 7.526 -0.046 RESID 42 (R): N 122.680 122.680 126.421 -3.741 RESID 42 (R): HA 4.500 4.500 4.664 -0.164 RESID 42 (R): C 174.050 174.050 173.879 0.171 RESID 42 (R): CA 55.050 55.050 54.694 0.356 RESID 42 (R): CB 31.750 31.750 33.046 -1.296 RESID 42 (R): H 8.530 8.530 8.519 0.011 RESID 43 (L): N 124.040 124.040 126.590 -2.550 RESID 43 (L): C 175.290 175.290 175.825 -0.535 RESID 43 (L): CA 52.980 52.980 53.290 -0.310 RESID 43 (L): CB 45.790 45.790 44.688 1.102 RESID 43 (L): H 8.820 8.820 8.810 0.010 RESID 44 (I): N 121.920 121.920 117.863 4.057 RESID 44 (I): HA 4.992 4.992 5.005 -0.013 RESID 44 (I): C 176.060 176.060 173.716 2.344 RESID 44 (I): CA 58.980 58.980 59.956 -0.976 RESID 44 (I): CB 41.420 41.420 40.899 0.521 RESID 44 (I): H 9.030 9.030 9.128 -0.098 RESID 45 (F): N 125.390 125.390 128.259 -2.869 RESID 45 (F): HA 5.045 5.045 5.034 0.011 RESID 45 (F): C 174.470 174.470 174.560 -0.090 RESID 45 (F): CA 57.020 57.020 57.203 -0.183 RESID 45 (F): CB 43.760 43.760 43.345 0.415 RESID 45 (F): H 8.830 8.830 8.937 -0.107 RESID 46 (A): N 132.200 132.200 129.175 3.025 RESID 46 (A): HA 3.690 3.690 3.586 0.104 RESID 46 (A): C 177.290 177.290 177.891 -0.601 RESID 46 (A): CA 52.540 52.540 52.656 -0.116 RESID 46 (A): CB 16.570 16.570 16.427 0.143 RESID 46 (A): H 8.810 8.810 8.593 0.217 RESID 47 (G): N 102.340 102.340 103.651 -1.311 RESID 47 (G): C 173.810 173.810 174.305 -0.495 RESID 47 (G): CA 45.350 45.350 44.775 0.575 RESID 47 (G): H 8.130 8.130 8.354 -0.224 RESID 48 (K): N 121.570 121.570 122.858 -1.288 RESID 48 (K): HA 4.622 4.622 4.523 0.099 RESID 48 (K): C 174.700 174.700 175.070 -0.370 RESID 48 (K): CA 54.550 54.550 54.992 -0.442 RESID 48 (K): CB 34.530 34.530 34.082 0.448 RESID 48 (K): H 7.980 7.980 7.887 0.093 RESID 49 (Q): N 122.410 122.410 126.096 -3.686 RESID 49 (Q): HA 4.560 4.560 4.556 0.004 RESID 49 (Q): C 175.670 175.670 175.515 0.155 RESID 49 (Q): CA 55.740 55.740 55.936 -0.196 RESID 49 (Q): CB 29.000 29.000 29.461 -0.461 RESID 49 (Q): H 8.600 8.600 8.614 -0.014 RESID 50 (L): N 125.520 125.520 128.304 -2.784 RESID 50 (L): HA 4.090 4.090 4.301 -0.211 RESID 50 (L): C 176.660 176.660 176.686 -0.026 RESID 50 (L): CA 54.240 54.240 54.193 0.047 RESID 50 (L): CB 41.570 41.570 42.466 -0.896 RESID 50 (L): H 8.530 8.530 8.123 0.407 RESID 51 (E): N 122.940 122.940 122.714 0.226 RESID 51 (E): HA 4.488 4.488 4.582 -0.094 RESID 51 (E): C 175.870 175.870 177.060 -1.190 RESID 51 (E): CA 55.960 55.960 55.381 0.579 RESID 51 (E): CB 31.570 31.570 31.557 0.013 RESID 51 (E): H 8.400 8.400 8.559 -0.159 RESID 52 (D): N 120.030 120.030 125.224 -5.194 RESID 52 (D): HA 4.359 4.359 4.411 -0.052 RESID 52 (D): C 177.330 177.330 177.669 -0.339 RESID 52 (D): CA 56.960 56.960 57.768 -0.808 RESID 52 (D): CB 40.850 40.850 40.899 -0.049 RESID 52 (D): H 8.160 8.160 8.942 -0.782 RESID 53 (G): N 106.660 106.660 106.197 0.463 RESID 53 (G): C 174.870 174.870 174.079 0.791 RESID 53 (G): CA 45.170 45.170 44.687 0.483 RESID 53 (G): H 9.390 9.390 8.447 0.943 RESID 54 (R): N 119.050 119.050 120.925 -1.875 RESID 54 (R): HA 4.695 4.695 4.622 0.073 RESID 54 (R): C 175.350 175.350 175.491 -0.141 RESID 54 (R): CA 54.390 54.390 54.395 -0.005 RESID 54 (R): CB 32.650 32.650 32.032 0.618 RESID 54 (R): H 7.460 7.460 7.647 -0.187 RESID 55 (T): N 108.400 108.400 112.385 -3.985 RESID 55 (T): HA 5.240 5.240 4.908 0.332 RESID 55 (T): C 176.560 176.560 175.799 0.761 RESID 55 (T): CA 59.690 59.690 60.459 -0.769 RESID 55 (T): CB 72.260 72.260 70.996 1.264 RESID 55 (T): H 8.730 8.730 8.928 -0.198 RESID 56 (L): N 117.920 117.920 122.638 -4.718 RESID 56 (L): HA 4.060 4.060 4.103 -0.043 RESID 56 (L): C 180.810 180.810 179.016 1.794 RESID 56 (L): CA 58.710 58.710 58.508 0.202 RESID 56 (L): CB 40.370 40.370 41.456 -1.086 RESID 56 (L): H 8.140 8.140 8.571 -0.431 RESID 57 (S): N 113.330 113.330 115.276 -1.946 RESID 57 (S): HA 4.370 4.370 4.080 0.290 RESID 57 (S): C 178.310 178.310 176.607 1.703 RESID 57 (S): CA 61.080 61.080 62.404 -1.324 RESID 57 (S): CB 62.530 62.530 62.874 -0.344 RESID 57 (S): H 8.470 8.470 8.245 0.225 RESID 58 (D): N 124.190 124.190 121.015 3.175 RESID 58 (D): HA 4.296 4.296 4.432 -0.136 RESID 58 (D): C 177.400 177.400 176.905 0.495 RESID 58 (D): CA 57.180 57.180 56.139 1.041 RESID 58 (D): CB 40.100 40.100 40.563 -0.464 RESID 58 (D): H 7.930 7.930 7.670 0.260 RESID 59 (Y): N 115.510 115.510 115.987 -0.477 RESID 59 (Y): HA 4.670 4.670 4.632 0.038 RESID 59 (Y): C 174.700 174.700 175.111 -0.411 RESID 59 (Y): CA 58.250 58.250 56.430 1.820 RESID 59 (Y): CB 40.070 40.070 38.463 1.607 RESID 59 (Y): H 7.250 7.250 7.342 -0.092 RESID 60 (N): N 115.900 115.900 116.497 -0.597 RESID 60 (N): HA 4.355 4.355 4.353 0.002 RESID 60 (N): C 174.340 174.340 174.517 -0.177 RESID 60 (N): CA 54.120 54.120 54.111 0.009 RESID 60 (N): CB 37.410 37.410 37.827 -0.417 RESID 60 (N): H 8.150 8.150 7.602 0.548 RESID 61 (I): N 118.600 118.600 119.317 -0.717 RESID 61 (I): HA 3.393 3.393 3.827 -0.434 RESID 61 (I): C 174.610 174.610 176.258 -1.648 RESID 61 (I): CA 62.420 62.420 62.034 0.386 RESID 61 (I): CB 36.740 36.740 36.667 0.073 RESID 61 (I): H 7.250 7.250 7.957 -0.707 RESID 62 (Q): N 124.740 124.740 126.565 -1.825 RESID 62 (Q): HA 4.506 4.506 4.644 -0.138 RESID 62 (Q): C 175.970 175.970 175.373 0.597 RESID 62 (Q): CA 53.660 53.660 53.314 0.346 RESID 62 (Q): CB 31.650 31.650 30.827 0.823 RESID 62 (Q): H 7.610 7.610 8.088 -0.478 RESID 63 (K): N 120.300 120.300 120.278 0.022 RESID 63 (K): HA 4.001 4.001 4.085 -0.084 RESID 63 (K): C 175.810 175.810 177.155 -1.345 RESID 63 (K): CA 57.790 57.790 57.713 0.077 RESID 63 (K): CB 32.650 32.650 32.056 0.594 RESID 63 (K): H 8.490 8.490 8.665 -0.175 RESID 64 (E): N 113.950 113.950 118.146 -4.196 RESID 64 (E): HA 3.465 3.465 3.636 -0.171 RESID 64 (E): C 175.250 175.250 175.987 -0.737 RESID 64 (E): CA 57.890 57.890 58.055 -0.165 RESID 64 (E): CB 25.900 25.900 28.746 -2.846 RESID 64 (E): H 9.280 9.280 8.818 0.462 RESID 65 (S): N 114.730 114.730 116.097 -1.367 RESID 65 (S): HA 4.640 4.640 4.435 0.205 RESID 65 (S): C 172.160 172.160 173.863 -1.703 RESID 65 (S): CA 60.890 60.890 60.415 0.475 RESID 65 (S): CB 64.910 64.910 63.928 0.982 RESID 65 (S): H 7.670 7.670 7.464 0.206 RESID 66 (T): N 117.110 117.110 120.197 -3.087 RESID 66 (T): HA 5.270 5.270 4.915 0.355 RESID 66 (T): C 173.950 173.950 174.021 -0.071 RESID 66 (T): CA 62.340 62.340 62.111 0.229 RESID 66 (T): CB 70.080 70.080 70.351 -0.271 RESID 66 (T): H 8.730 8.730 8.569 0.161 RESID 67 (L): N 127.110 127.110 126.410 0.700 RESID 67 (L): HA 5.060 5.060 4.716 0.344 RESID 67 (L): C 175.770 175.770 175.432 0.338 RESID 67 (L): CA 53.900 53.900 53.825 0.075 RESID 67 (L): CB 44.260 44.260 44.084 0.176 RESID 67 (L): H 9.410 9.410 8.968 0.442 RESID 68 (H): N 118.380 118.380 120.890 -2.510 RESID 68 (H): HA 5.240 5.240 5.251 -0.011 RESID 68 (H): C 173.150 173.150 173.884 -0.734 RESID 68 (H): CA 55.000 55.000 55.062 -0.062 RESID 68 (H): CB 30.530 30.530 33.002 -2.472 RESID 68 (H): H 9.230 9.230 8.542 0.688 RESID 69 (L): N 124.460 124.460 129.132 -4.672 RESID 69 (L): HA 5.190 5.190 5.137 0.053 RESID 69 (L): C 175.270 175.270 174.609 0.661 RESID 69 (L): CA 53.890 53.890 53.543 0.347 RESID 69 (L): CB 44.380 44.380 44.067 0.313 RESID 69 (L): H 8.340 8.340 8.079 0.261 RESID 70 (V): N 126.940 126.940 124.033 2.907 RESID 70 (V): HA 4.350 4.350 4.687 -0.337 RESID 70 (V): C 174.000 174.000 174.128 -0.128 RESID 70 (V): CA 60.800 60.800 59.869 0.931 RESID 70 (V): CB 34.910 34.910 35.790 -0.880 RESID 70 (V): H 9.200 9.200 8.953 0.247 RESID 71 (L): N 123.130 123.130 124.245 -1.115 RESID 71 (L): HA 5.060 5.060 4.990 0.070 RESID 71 (L): C 177.830 177.830 178.074 -0.244 RESID 71 (L): CA 53.940 53.940 53.682 0.258 RESID 71 (L): CB 42.850 42.850 43.331 -0.482 RESID 71 (L): H 8.120 8.120 8.399 -0.279 RESID 72 (R): N 123.490 123.490 121.459 2.031 RESID 72 (R): HA 4.301 4.301 4.300 0.001 RESID 72 (R): C 175.350 175.350 175.684 -0.334 RESID 72 (R): CA 55.610 55.610 56.179 -0.569 RESID 72 (R): CB 31.350 31.350 27.864 3.486 RESID 72 (R): H 8.580 8.580 8.451 0.129 N HA C CA CB H RESID 3 (I): -0.993 -0.041 -0.562 -0.280 0.122 -0.368 RESID 4 (F): -1.064 -0.082 -0.272 0.001 -0.779 0.080 RESID 5 (V): 1.156 -0.182 -0.055 -0.493 -0.980 0.307 RESID 6 (K): -0.058 -0.037 0.408 -0.050 0.269 0.187 RESID 7 (T): -0.558 0.602 0.525 -0.355 0.658 0.181 RESID 8 (L): 1.473 -0.043 0.102 0.304 0.404 0.531 RESID 9 (T): -3.905 0.187 -0.647 -0.966 0.378 -0.248 RESID 10 (G): -2.018 ----- 0.468 0.042 ----- 0.081 RESID 11 (K): 1.210 -0.001 0.703 -0.297 -0.453 -0.785 RESID 12 (T): 0.586 -0.004 0.230 0.899 0.140 0.401 RESID 13 (I): -0.819 0.098 -0.170 -0.537 1.377 0.322 RESID 14 (T): -1.571 0.116 0.070 -0.342 -0.307 0.235 RESID 15 (L): -2.711 0.142 -0.252 -1.178 1.553 -0.372 RESID 16 (E): -3.962 0.239 0.219 -0.615 0.025 -0.593 RESID 17 (V): -3.446 -0.249 -0.812 -0.123 0.615 -0.157 RESID 18 (E): -3.490 0.194 0.417 -0.142 -0.120 0.415 RESID 19 (P): ----- -0.136 -2.176 0.263 0.176 ----- RESID 20 (S): -8.069 0.068 0.177 -1.344 0.698 -1.218 RESID 21 (D): -0.593 -0.041 0.717 0.811 -1.065 0.358 RESID 22 (T): -3.399 -0.111 0.371 -0.634 0.023 -0.923 RESID 23 (I): -1.436 -0.112 1.042 -0.956 -1.909 0.065 RESID 24 (E): -0.048 -0.050 -0.009 0.558 -0.823 1.548 RESID 25 (N): 2.563 0.067 0.189 0.045 -0.113 0.196 RESID 26 (V): 1.079 -0.212 0.590 1.134 -0.598 0.203 RESID 27 (K): -2.006 0.440 1.598 -0.688 1.515 0.242 RESID 28 (A): 3.160 0.093 1.266 0.194 -0.851 0.131 RESID 29 (K): 0.140 0.205 1.292 0.287 1.072 0.477 RESID 30 (I): 0.710 -0.076 0.792 0.780 -0.842 -0.007 RESID 31 (Q): 2.674 -0.211 0.920 0.911 -0.803 0.538 RESID 32 (D): 1.113 -0.090 -1.069 0.702 -0.277 0.280 RESID 33 (K): -3.458 0.057 -0.239 -0.386 0.732 -0.160 RESID 34 (E): -1.494 0.221 1.190 0.102 1.541 0.557 RESID 35 (G): 0.259 ----- -0.919 0.305 ----- 0.849 RESID 36 (I): -1.953 0.057 -0.602 1.096 3.613 -1.540 RESID 37 (P): ----- -0.141 0.683 -0.137 0.394 ----- RESID 38 (P): ----- -0.053 0.117 0.629 1.136 ----- RESID 39 (D): -2.126 -0.005 -0.132 -0.918 -0.488 -0.156 RESID 40 (Q): -0.747 0.222 0.029 -1.335 0.288 -0.365 RESID 41 (Q): -0.926 -0.269 0.953 0.927 1.928 -0.046 RESID 42 (R): -3.741 -0.164 0.171 0.356 -1.296 0.011 RESID 43 (L): -2.550 ----- -0.535 -0.310 1.102 0.010 RESID 44 (I): 4.057 -0.013 2.344 -0.976 0.521 -0.098 RESID 45 (F): -2.869 0.011 -0.090 -0.183 0.415 -0.107 RESID 46 (A): 3.025 0.104 -0.601 -0.116 0.143 0.217 RESID 47 (G): -1.311 ----- -0.495 0.575 ----- -0.224 RESID 48 (K): -1.288 0.099 -0.370 -0.442 0.448 0.093 RESID 49 (Q): -3.686 0.004 0.155 -0.196 -0.461 -0.014 RESID 50 (L): -2.784 -0.211 -0.026 0.047 -0.896 0.407 RESID 51 (E): 0.226 -0.094 -1.190 0.579 0.013 -0.159 RESID 52 (D): -5.194 -0.052 -0.339 -0.808 -0.049 -0.782 RESID 53 (G): 0.463 ----- 0.791 0.483 ----- 0.943 RESID 54 (R): -1.875 0.073 -0.141 -0.005 0.618 -0.187 RESID 55 (T): -3.985 0.332 0.761 -0.769 1.264 -0.198 RESID 56 (L): -4.718 -0.043 1.794 0.202 -1.086 -0.431 RESID 57 (S): -1.946 0.290 1.703 -1.324 -0.344 0.225 RESID 58 (D): 3.175 -0.136 0.495 1.041 -0.464 0.260 RESID 59 (Y): -0.477 0.038 -0.411 1.820 1.607 -0.092 RESID 60 (N): -0.597 0.002 -0.177 0.009 -0.417 0.548 RESID 61 (I): -0.717 -0.434 -1.648 0.386 0.073 -0.707 RESID 62 (Q): -1.825 -0.138 0.597 0.346 0.823 -0.478 RESID 63 (K): 0.022 -0.084 -1.345 0.077 0.594 -0.175 RESID 64 (E): -4.196 -0.171 -0.737 -0.165 -2.846 0.462 RESID 65 (S): -1.367 0.205 -1.703 0.475 0.982 0.206 RESID 66 (T): -3.087 0.355 -0.071 0.229 -0.271 0.161 RESID 67 (L): 0.700 0.344 0.338 0.075 0.176 0.442 RESID 68 (H): -2.510 -0.011 -0.734 -0.062 -2.472 0.688 RESID 69 (L): -4.672 0.053 0.661 0.347 0.313 0.261 RESID 70 (V): 2.907 -0.337 -0.128 0.931 -0.880 0.247 RESID 71 (L): -1.115 0.070 -0.244 0.258 -0.482 -0.279 RESID 72 (R): 2.031 0.001 -0.334 -0.569 3.486 0.129 DATA CS_STAT_INFO N RMS: 2.577 ppm Count: 68 Average Difference: 1.123 +/- 2.337 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 74 Average Difference: -0.045 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 71 Average Difference: -0.111 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 0.650 ppm Count: 71 Average Difference: -0.016 +/- 0.655 ppm DATA CS_STAT_INFO CB RMS: 1.104 ppm Count: 67 Average Difference: -0.142 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 68 Average Difference: -0.048 +/- 0.491 ppm ############################################################################ For conformer 218: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.485 3.735 RESID 2 (Q): HA 5.249 5.249 5.198 0.051 RESID 2 (Q): C 175.920 175.920 175.734 0.186 RESID 2 (Q): CA 55.080 55.080 54.875 0.205 RESID 2 (Q): CB 30.760 30.760 29.972 0.788 RESID 2 (Q): H 8.900 8.900 8.341 0.559 RESID 3 (I): N 115.340 115.340 116.588 -1.248 RESID 3 (I): HA 4.213 4.213 4.500 -0.287 RESID 3 (I): C 172.450 172.450 173.455 -1.005 RESID 3 (I): CA 59.570 59.570 58.924 0.646 RESID 3 (I): CB 42.210 42.210 41.730 0.480 RESID 3 (I): H 8.320 8.320 8.752 -0.432 RESID 4 (F): N 118.110 118.110 119.071 -0.961 RESID 4 (F): HA 5.630 5.630 5.528 0.102 RESID 4 (F): C 175.320 175.320 175.230 0.090 RESID 4 (F): CA 55.210 55.210 55.982 -0.772 RESID 4 (F): CB 41.480 41.480 42.312 -0.832 RESID 4 (F): H 8.610 8.610 8.195 0.415 RESID 5 (V): N 121.000 121.000 121.489 -0.489 RESID 5 (V): HA 4.725 4.725 4.747 -0.022 RESID 5 (V): C 174.870 174.870 174.423 0.447 RESID 5 (V): CA 60.620 60.620 61.260 -0.640 RESID 5 (V): CB 34.230 34.230 35.110 -0.880 RESID 5 (V): H 9.300 9.300 9.323 -0.023 RESID 6 (K): N 127.520 127.520 129.098 -1.578 RESID 6 (K): HA 5.367 5.367 5.255 0.112 RESID 6 (K): C 177.140 177.140 176.471 0.669 RESID 6 (K): CA 54.520 54.520 54.404 0.116 RESID 6 (K): CB 35.050 35.050 35.704 -0.654 RESID 6 (K): H 8.820 8.820 9.178 -0.358 RESID 7 (T): N 115.400 115.400 118.294 -2.894 RESID 7 (T): HA 4.970 4.970 4.311 0.659 RESID 7 (T): C 176.910 176.910 175.985 0.925 RESID 7 (T): CA 60.470 60.470 62.128 -1.658 RESID 7 (T): CB 70.630 70.630 69.910 0.720 RESID 7 (T): H 8.730 8.730 8.981 -0.251 RESID 8 (L): N 121.330 121.330 123.068 -1.738 RESID 8 (L): HA 4.310 4.310 4.288 0.022 RESID 8 (L): C 178.800 178.800 178.115 0.685 RESID 8 (L): CA 57.580 57.580 57.834 -0.254 RESID 8 (L): CB 41.970 41.970 41.980 -0.010 RESID 8 (L): H 9.100 9.100 8.837 0.263 RESID 9 (T): N 105.590 105.590 106.972 -1.382 RESID 9 (T): HA 4.428 4.428 4.323 0.105 RESID 9 (T): C 175.520 175.520 175.633 -0.113 RESID 9 (T): CA 61.400 61.400 61.781 -0.380 RESID 9 (T): CB 69.140 69.140 68.893 0.247 RESID 9 (T): H 7.630 7.630 7.688 -0.058 RESID 10 (G): N 108.890 108.890 111.124 -2.234 RESID 10 (G): C 174.070 174.070 173.991 0.079 RESID 10 (G): CA 45.460 45.460 44.928 0.532 RESID 10 (G): H 7.810 7.810 8.107 -0.297 RESID 11 (K): N 121.600 121.600 122.884 -1.284 RESID 11 (K): HA 4.361 4.361 4.266 0.095 RESID 11 (K): C 175.940 175.940 175.873 0.067 RESID 11 (K): CA 56.280 56.280 56.562 -0.282 RESID 11 (K): CB 33.200 33.200 32.956 0.243 RESID 11 (K): H 7.280 7.280 7.721 -0.441 RESID 12 (T): N 120.440 120.440 122.030 -1.590 RESID 12 (T): HA 5.046 5.046 4.950 0.096 RESID 12 (T): C 174.320 174.320 174.824 -0.504 RESID 12 (T): CA 62.390 62.390 62.293 0.097 RESID 12 (T): CB 69.910 69.910 69.764 0.146 RESID 12 (T): H 8.650 8.650 8.477 0.173 RESID 13 (I): N 127.110 127.110 121.648 5.462 RESID 13 (I): HA 4.544 4.544 4.759 -0.215 RESID 13 (I): C 175.220 175.220 174.650 0.570 RESID 13 (I): CA 59.980 59.980 59.156 0.824 RESID 13 (I): CB 40.950 40.950 40.698 0.252 RESID 13 (I): H 9.450 9.450 9.046 0.404 RESID 14 (T): N 121.520 121.520 119.515 2.005 RESID 14 (T): HA 4.964 4.964 5.040 -0.076 RESID 14 (T): C 173.790 173.790 174.029 -0.239 RESID 14 (T): CA 61.940 61.940 61.809 0.131 RESID 14 (T): CB 69.650 69.650 69.719 -0.069 RESID 14 (T): H 8.710 8.710 8.366 0.344 RESID 15 (L): N 124.800 124.800 127.273 -2.473 RESID 15 (L): HA 4.780 4.780 4.687 0.093 RESID 15 (L): C 174.670 174.670 175.043 -0.373 RESID 15 (L): CA 52.830 52.830 53.588 -0.758 RESID 15 (L): CB 47.070 47.070 45.804 1.266 RESID 15 (L): H 8.710 8.710 8.826 -0.116 RESID 16 (E): N 122.160 122.160 124.004 -1.844 RESID 16 (E): HA 4.917 4.917 5.345 -0.428 RESID 16 (E): C 175.860 175.860 175.757 0.103 RESID 16 (E): CA 54.820 54.820 55.261 -0.441 RESID 16 (E): CB 29.450 29.450 30.696 -1.246 RESID 16 (E): H 8.140 8.140 8.652 -0.512 RESID 17 (V): N 117.210 117.210 122.713 -5.503 RESID 17 (V): HA 4.714 4.714 5.117 -0.403 RESID 17 (V): C 174.160 174.160 174.223 -0.063 RESID 17 (V): CA 58.430 58.430 59.311 -0.881 RESID 17 (V): CB 36.400 36.400 35.458 0.942 RESID 17 (V): H 8.900 8.900 8.405 0.495 RESID 18 (E): N 118.990 118.990 120.355 -1.365 RESID 18 (E): HA 5.079 5.079 4.878 0.201 RESID 18 (E): C 176.160 176.160 175.726 0.434 RESID 18 (E): CA 52.720 52.720 53.044 -0.324 RESID 18 (E): CB 30.310 30.310 30.980 -0.670 RESID 18 (E): H 8.640 8.640 8.945 -0.305 RESID 19 (P): HA 4.141 4.141 4.369 -0.228 RESID 19 (P): C 175.310 175.310 177.885 -2.575 RESID 19 (P): CA 65.470 65.470 65.224 0.246 RESID 19 (P): CB 31.950 31.950 32.070 -0.120 RESID 20 (S): N 103.400 103.400 110.658 -7.258 RESID 20 (S): HA 4.370 4.370 4.354 0.016 RESID 20 (S): C 174.660 174.660 174.372 0.288 RESID 20 (S): CA 57.400 57.400 58.733 -1.333 RESID 20 (S): CB 63.370 63.370 63.314 0.056 RESID 20 (S): H 7.040 7.040 8.003 -0.963 RESID 21 (D): N 123.480 123.480 122.934 0.546 RESID 21 (D): HA 4.695 4.695 4.721 -0.026 RESID 21 (D): C 176.360 176.360 175.863 0.497 RESID 21 (D): CA 55.700 55.700 55.248 0.452 RESID 21 (D): CB 40.800 40.800 41.567 -0.767 RESID 21 (D): H 8.030 8.030 7.647 0.383 RESID 22 (T): N 108.800 108.800 112.355 -3.555 RESID 22 (T): HA 4.920 4.920 4.654 0.266 RESID 22 (T): C 176.750 176.750 176.108 0.642 RESID 22 (T): CA 59.690 59.690 61.584 -1.894 RESID 22 (T): CB 71.200 71.200 70.690 0.510 RESID 22 (T): H 7.900 7.900 8.206 -0.306 RESID 23 (I): N 121.190 121.190 122.660 -1.470 RESID 23 (I): HA 3.657 3.657 3.775 -0.118 RESID 23 (I): C 179.040 179.040 177.657 1.383 RESID 23 (I): CA 62.260 62.260 62.822 -0.562 RESID 23 (I): CB 34.350 34.350 36.326 -1.976 RESID 23 (I): H 8.560 8.560 8.553 0.007 RESID 24 (E): N 120.830 120.830 121.360 -0.530 RESID 24 (E): HA 3.917 3.917 3.822 0.095 RESID 24 (E): C 178.640 178.640 178.412 0.228 RESID 24 (E): CA 60.220 60.220 60.264 -0.044 RESID 24 (E): CB 28.280 28.280 29.350 -1.070 RESID 24 (E): H 9.760 9.760 8.393 1.367 RESID 25 (N): N 120.570 120.570 117.556 3.014 RESID 25 (N): HA 4.525 4.525 4.455 0.070 RESID 25 (N): C 178.380 178.380 177.854 0.526 RESID 25 (N): CA 56.060 56.060 56.207 -0.147 RESID 25 (N): CB 38.450 38.450 38.631 -0.181 RESID 25 (N): H 7.920 7.920 7.640 0.280 RESID 26 (V): N 121.710 121.710 120.049 1.661 RESID 26 (V): HA 3.397 3.397 3.607 -0.210 RESID 26 (V): C 177.950 177.950 178.003 -0.053 RESID 26 (V): CA 67.660 67.660 66.141 1.519 RESID 26 (V): CB 30.840 30.840 31.030 -0.190 RESID 26 (V): H 8.070 8.070 7.488 0.582 RESID 27 (K): N 118.860 118.860 120.266 -1.406 RESID 27 (K): HA 4.580 4.580 4.135 0.445 RESID 27 (K): C 180.550 180.550 179.245 1.305 RESID 27 (K): CA 59.250 59.250 59.829 -0.579 RESID 27 (K): CB 33.730 33.730 32.209 1.521 RESID 27 (K): H 8.560 8.560 8.478 0.082 RESID 28 (A): N 123.440 123.440 121.286 2.154 RESID 28 (A): HA 4.160 4.160 4.063 0.097 RESID 28 (A): C 180.300 180.300 179.226 1.074 RESID 28 (A): CA 55.370 55.370 54.967 0.403 RESID 28 (A): CB 17.710 17.710 18.413 -0.703 RESID 28 (A): H 8.060 8.060 8.294 -0.234 RESID 29 (K): N 119.940 119.940 119.510 0.430 RESID 29 (K): HA 4.207 4.207 3.972 0.235 RESID 29 (K): C 180.320 180.320 178.787 1.533 RESID 29 (K): CA 59.650 59.650 59.306 0.344 RESID 29 (K): CB 33.290 33.290 32.321 0.969 RESID 29 (K): H 7.850 7.850 7.795 0.055 RESID 30 (I): N 121.080 121.080 119.529 1.551 RESID 30 (I): HA 3.507 3.507 3.683 -0.176 RESID 30 (I): C 178.310 178.310 177.340 0.970 RESID 30 (I): CA 66.150 66.150 64.869 1.281 RESID 30 (I): CB 36.800 36.800 38.049 -1.249 RESID 30 (I): H 8.280 8.280 7.933 0.347 RESID 31 (Q): N 123.490 123.490 121.346 2.144 RESID 31 (Q): HA 3.829 3.829 3.926 -0.097 RESID 31 (Q): C 178.890 178.890 178.204 0.686 RESID 31 (Q): CA 60.000 60.000 59.286 0.714 RESID 31 (Q): CB 27.720 27.720 28.513 -0.793 RESID 31 (Q): H 8.580 8.580 8.225 0.355 RESID 32 (D): N 119.360 119.360 118.652 0.708 RESID 32 (D): HA 4.354 4.354 4.400 -0.046 RESID 32 (D): C 177.250 177.250 177.678 -0.428 RESID 32 (D): CA 57.190 57.190 56.578 0.612 RESID 32 (D): CB 40.580 40.580 40.713 -0.133 RESID 32 (D): H 8.010 8.010 8.086 -0.076 RESID 33 (K): N 115.130 115.130 118.219 -3.089 RESID 33 (K): HA 4.337 4.337 4.412 -0.075 RESID 33 (K): C 177.870 177.870 177.594 0.276 RESID 33 (K): CA 58.050 58.050 57.573 0.477 RESID 33 (K): CB 34.170 34.170 33.738 0.432 RESID 33 (K): H 7.430 7.430 7.520 -0.090 RESID 34 (E): N 113.870 113.870 115.255 -1.385 RESID 34 (E): HA 4.625 4.625 4.516 0.109 RESID 34 (E): C 177.840 177.840 177.258 0.582 RESID 34 (E): CA 55.170 55.170 56.356 -1.186 RESID 34 (E): CB 32.660 32.660 31.636 1.024 RESID 34 (E): H 8.740 8.740 8.205 0.535 RESID 35 (G): N 108.650 108.650 109.534 -0.884 RESID 35 (G): C 173.960 173.960 174.240 -0.280 RESID 35 (G): CA 46.080 46.080 45.737 0.343 RESID 35 (G): H 8.530 8.530 8.314 0.216 RESID 36 (I): N 119.880 119.880 122.130 -2.250 RESID 36 (I): HA 4.445 4.445 4.256 0.189 RESID 36 (I): C 173.590 173.590 174.260 -0.670 RESID 36 (I): CA 57.750 57.750 58.040 -0.290 RESID 36 (I): CB 40.580 40.580 38.362 2.218 RESID 36 (I): H 6.150 6.150 7.637 -1.487 RESID 37 (P): HA 4.634 4.634 4.930 -0.296 RESID 37 (P): C 176.940 176.940 176.839 0.101 RESID 37 (P): CA 61.660 61.660 61.396 0.264 RESID 37 (P): CB 31.850 31.850 31.421 0.429 RESID 38 (P): HA 4.117 4.117 4.191 -0.074 RESID 38 (P): C 178.320 178.320 178.037 0.283 RESID 38 (P): CA 66.260 66.260 65.614 0.646 RESID 38 (P): CB 32.890 32.890 31.637 1.253 RESID 39 (D): N 113.380 113.380 115.992 -2.612 RESID 39 (D): HA 4.430 4.430 4.326 0.104 RESID 39 (D): C 177.090 177.090 177.127 -0.037 RESID 39 (D): CA 55.640 55.640 56.705 -1.065 RESID 39 (D): CB 39.540 39.540 39.099 0.441 RESID 39 (D): H 8.550 8.550 8.893 -0.343 RESID 40 (Q): N 116.780 116.780 116.849 -0.069 RESID 40 (Q): HA 4.464 4.464 4.457 0.007 RESID 40 (Q): C 175.380 175.380 175.984 -0.604 RESID 40 (Q): CA 55.640 55.640 55.177 0.463 RESID 40 (Q): CB 30.140 30.140 29.335 0.805 RESID 40 (Q): H 7.820 7.820 7.991 -0.171 RESID 41 (Q): N 117.720 117.720 119.757 -2.037 RESID 41 (Q): HA 4.244 4.244 4.353 -0.109 RESID 41 (Q): C 176.300 176.300 175.640 0.660 RESID 41 (Q): CA 56.470 56.470 56.114 0.356 RESID 41 (Q): CB 31.650 31.650 29.431 2.219 RESID 41 (Q): H 7.480 7.480 7.492 -0.012 RESID 42 (R): N 122.680 122.680 126.258 -3.578 RESID 42 (R): HA 4.500 4.500 4.591 -0.091 RESID 42 (R): C 174.050 174.050 174.268 -0.218 RESID 42 (R): CA 55.050 55.050 54.735 0.315 RESID 42 (R): CB 31.750 31.750 32.309 -0.559 RESID 42 (R): H 8.530 8.530 8.919 -0.389 RESID 43 (L): N 124.040 124.040 127.632 -3.592 RESID 43 (L): C 175.290 175.290 175.653 -0.363 RESID 43 (L): CA 52.980 52.980 53.919 -0.939 RESID 43 (L): CB 45.790 45.790 43.447 2.343 RESID 43 (L): H 8.820 8.820 8.858 -0.038 RESID 44 (I): N 121.920 121.920 122.865 -0.945 RESID 44 (I): HA 4.992 4.992 5.074 -0.082 RESID 44 (I): C 176.060 176.060 174.377 1.683 RESID 44 (I): CA 58.980 58.980 60.144 -1.164 RESID 44 (I): CB 41.420 41.420 41.097 0.323 RESID 44 (I): H 9.030 9.030 8.828 0.202 RESID 45 (F): N 125.390 125.390 127.868 -2.478 RESID 45 (F): HA 5.045 5.045 5.027 0.018 RESID 45 (F): C 174.470 174.470 174.461 0.009 RESID 45 (F): CA 57.020 57.020 56.778 0.242 RESID 45 (F): CB 43.760 43.760 42.923 0.837 RESID 45 (F): H 8.830 8.830 8.826 0.004 RESID 46 (A): N 132.200 132.200 130.039 2.161 RESID 46 (A): HA 3.690 3.690 3.730 -0.040 RESID 46 (A): C 177.290 177.290 177.592 -0.302 RESID 46 (A): CA 52.540 52.540 52.638 -0.098 RESID 46 (A): CB 16.570 16.570 16.527 0.043 RESID 46 (A): H 8.810 8.810 8.809 0.001 RESID 47 (G): N 102.340 102.340 102.904 -0.564 RESID 47 (G): C 173.810 173.810 174.307 -0.497 RESID 47 (G): CA 45.350 45.350 44.760 0.590 RESID 47 (G): H 8.130 8.130 8.384 -0.254 RESID 48 (K): N 121.570 121.570 121.818 -0.248 RESID 48 (K): HA 4.622 4.622 4.567 0.055 RESID 48 (K): C 174.700 174.700 175.353 -0.653 RESID 48 (K): CA 54.550 54.550 55.004 -0.454 RESID 48 (K): CB 34.530 34.530 33.910 0.620 RESID 48 (K): H 7.980 7.980 7.963 0.017 RESID 49 (Q): N 122.410 122.410 124.528 -2.118 RESID 49 (Q): HA 4.560 4.560 4.587 -0.027 RESID 49 (Q): C 175.670 175.670 175.654 0.016 RESID 49 (Q): CA 55.740 55.740 55.869 -0.129 RESID 49 (Q): CB 29.000 29.000 29.407 -0.407 RESID 49 (Q): H 8.600 8.600 8.551 0.049 RESID 50 (L): N 125.520 125.520 127.652 -2.132 RESID 50 (L): HA 4.090 4.090 4.270 -0.180 RESID 50 (L): C 176.660 176.660 176.121 0.539 RESID 50 (L): CA 54.240 54.240 54.051 0.189 RESID 50 (L): CB 41.570 41.570 42.454 -0.884 RESID 50 (L): H 8.530 8.530 8.374 0.156 RESID 51 (E): N 122.940 122.940 122.898 0.042 RESID 51 (E): HA 4.488 4.488 4.587 -0.099 RESID 51 (E): C 175.870 175.870 176.869 -0.999 RESID 51 (E): CA 55.960 55.960 54.983 0.976 RESID 51 (E): CB 31.570 31.570 32.206 -0.636 RESID 51 (E): H 8.400 8.400 8.906 -0.506 RESID 52 (D): N 120.030 120.030 128.014 -7.984 RESID 52 (D): HA 4.359 4.359 4.340 0.019 RESID 52 (D): C 177.330 177.330 177.633 -0.303 RESID 52 (D): CA 56.960 56.960 57.716 -0.756 RESID 52 (D): CB 40.850 40.850 40.616 0.234 RESID 52 (D): H 8.160 8.160 8.855 -0.695 RESID 53 (G): N 106.660 106.660 105.556 1.104 RESID 53 (G): C 174.870 174.870 174.320 0.550 RESID 53 (G): CA 45.170 45.170 44.973 0.197 RESID 53 (G): H 9.390 9.390 8.534 0.856 RESID 54 (R): N 119.050 119.050 120.805 -1.755 RESID 54 (R): HA 4.695 4.695 4.590 0.105 RESID 54 (R): C 175.350 175.350 175.578 -0.228 RESID 54 (R): CA 54.390 54.390 54.467 -0.077 RESID 54 (R): CB 32.650 32.650 31.670 0.980 RESID 54 (R): H 7.460 7.460 7.662 -0.202 RESID 55 (T): N 108.400 108.400 113.752 -5.352 RESID 55 (T): HA 5.240 5.240 4.833 0.407 RESID 55 (T): C 176.560 176.560 176.294 0.266 RESID 55 (T): CA 59.690 59.690 60.748 -1.058 RESID 55 (T): CB 72.260 72.260 70.111 2.149 RESID 55 (T): H 8.730 8.730 8.903 -0.173 RESID 56 (L): N 117.920 117.920 122.721 -4.801 RESID 56 (L): HA 4.060 4.060 3.941 0.119 RESID 56 (L): C 180.810 180.810 178.978 1.832 RESID 56 (L): CA 58.710 58.710 58.983 -0.273 RESID 56 (L): CB 40.370 40.370 41.280 -0.910 RESID 56 (L): H 8.140 8.140 8.782 -0.642 RESID 57 (S): N 113.330 113.330 115.016 -1.686 RESID 57 (S): HA 4.370 4.370 4.162 0.208 RESID 57 (S): C 178.310 178.310 176.825 1.485 RESID 57 (S): CA 61.080 61.080 62.332 -1.252 RESID 57 (S): CB 62.530 62.530 62.683 -0.153 RESID 57 (S): H 8.470 8.470 8.136 0.334 RESID 58 (D): N 124.190 124.190 121.395 2.795 RESID 58 (D): HA 4.296 4.296 4.325 -0.029 RESID 58 (D): C 177.400 177.400 177.076 0.324 RESID 58 (D): CA 57.180 57.180 56.644 0.536 RESID 58 (D): CB 40.100 40.100 40.382 -0.282 RESID 58 (D): H 7.930 7.930 7.764 0.166 RESID 59 (Y): N 115.510 115.510 115.684 -0.174 RESID 59 (Y): HA 4.670 4.670 4.556 0.114 RESID 59 (Y): C 174.700 174.700 174.845 -0.145 RESID 59 (Y): CA 58.250 58.250 57.445 0.805 RESID 59 (Y): CB 40.070 40.070 38.871 1.199 RESID 59 (Y): H 7.250 7.250 7.311 -0.061 RESID 60 (N): N 115.900 115.900 116.058 -0.158 RESID 60 (N): HA 4.355 4.355 4.362 -0.007 RESID 60 (N): C 174.340 174.340 174.303 0.037 RESID 60 (N): CA 54.120 54.120 54.184 -0.063 RESID 60 (N): CB 37.410 37.410 36.273 1.137 RESID 60 (N): H 8.150 8.150 8.342 -0.192 RESID 61 (I): N 118.600 118.600 119.857 -1.257 RESID 61 (I): HA 3.393 3.393 4.050 -0.657 RESID 61 (I): C 174.610 174.610 174.993 -0.383 RESID 61 (I): CA 62.420 62.420 61.124 1.296 RESID 61 (I): CB 36.740 36.740 37.858 -1.118 RESID 61 (I): H 7.250 7.250 7.728 -0.478 RESID 62 (Q): N 124.740 124.740 126.083 -1.343 RESID 62 (Q): HA 4.506 4.506 4.864 -0.358 RESID 62 (Q): C 175.970 175.970 175.461 0.509 RESID 62 (Q): CA 53.660 53.660 53.341 0.319 RESID 62 (Q): CB 31.650 31.650 31.922 -0.272 RESID 62 (Q): H 7.610 7.610 7.987 -0.377 RESID 63 (K): N 120.300 120.300 121.977 -1.677 RESID 63 (K): HA 4.001 4.001 4.067 -0.066 RESID 63 (K): C 175.810 175.810 176.655 -0.845 RESID 63 (K): CA 57.790 57.790 57.895 -0.105 RESID 63 (K): CB 32.650 32.650 31.948 0.702 RESID 63 (K): H 8.490 8.490 8.545 -0.055 RESID 64 (E): N 113.950 113.950 117.877 -3.927 RESID 64 (E): HA 3.465 3.465 4.119 -0.654 RESID 64 (E): C 175.250 175.250 176.216 -0.966 RESID 64 (E): CA 57.890 57.890 57.531 0.359 RESID 64 (E): CB 25.900 25.900 28.936 -3.036 RESID 64 (E): H 9.280 9.280 9.053 0.227 RESID 65 (S): N 114.730 114.730 117.093 -2.363 RESID 65 (S): HA 4.640 4.640 4.543 0.097 RESID 65 (S): C 172.160 172.160 173.697 -1.537 RESID 65 (S): CA 60.890 60.890 61.271 -0.381 RESID 65 (S): CB 64.910 64.910 63.894 1.016 RESID 65 (S): H 7.670 7.670 7.671 -0.001 RESID 66 (T): N 117.110 117.110 120.515 -3.405 RESID 66 (T): HA 5.270 5.270 5.114 0.156 RESID 66 (T): C 173.950 173.950 174.052 -0.102 RESID 66 (T): CA 62.340 62.340 61.692 0.648 RESID 66 (T): CB 70.080 70.080 70.136 -0.056 RESID 66 (T): H 8.730 8.730 8.288 0.442 RESID 67 (L): N 127.110 127.110 126.852 0.258 RESID 67 (L): HA 5.060 5.060 4.881 0.179 RESID 67 (L): C 175.770 175.770 174.998 0.772 RESID 67 (L): CA 53.900 53.900 53.767 0.133 RESID 67 (L): CB 44.260 44.260 44.783 -0.523 RESID 67 (L): H 9.410 9.410 8.882 0.528 RESID 68 (H): N 118.380 118.380 120.996 -2.616 RESID 68 (H): HA 5.240 5.240 5.274 -0.034 RESID 68 (H): C 173.150 173.150 173.510 -0.360 RESID 68 (H): CA 55.000 55.000 54.356 0.644 RESID 68 (H): CB 30.530 30.530 33.083 -2.553 RESID 68 (H): H 9.230 9.230 8.868 0.362 RESID 69 (L): N 124.460 124.460 129.041 -4.581 RESID 69 (L): HA 5.190 5.190 5.058 0.132 RESID 69 (L): C 175.270 175.270 174.183 1.087 RESID 69 (L): CA 53.890 53.890 53.275 0.615 RESID 69 (L): CB 44.380 44.380 43.982 0.398 RESID 69 (L): H 8.340 8.340 8.432 -0.092 RESID 70 (V): N 126.940 126.940 126.457 0.483 RESID 70 (V): HA 4.350 4.350 4.359 -0.009 RESID 70 (V): C 174.000 174.000 174.549 -0.549 RESID 70 (V): CA 60.800 60.800 60.372 0.428 RESID 70 (V): CB 34.910 34.910 35.012 -0.102 RESID 70 (V): H 9.200 9.200 9.000 0.200 RESID 71 (L): N 123.130 123.130 124.257 -1.127 RESID 71 (L): HA 5.060 5.060 4.914 0.146 RESID 71 (L): C 177.830 177.830 177.385 0.445 RESID 71 (L): CA 53.940 53.940 53.133 0.807 RESID 71 (L): CB 42.850 42.850 42.739 0.111 RESID 71 (L): H 8.120 8.120 8.457 -0.337 RESID 72 (R): N 123.490 123.490 122.108 1.382 RESID 72 (R): HA 4.301 4.301 4.437 -0.136 RESID 72 (R): C 175.350 175.350 176.039 -0.689 RESID 72 (R): CA 55.610 55.610 55.947 -0.337 RESID 72 (R): CB 31.350 31.350 31.184 0.166 RESID 72 (R): H 8.580 8.580 8.058 0.522 N HA C CA CB H RESID 3 (I): -1.248 -0.287 -1.005 0.646 0.480 -0.432 RESID 4 (F): -0.961 0.102 0.090 -0.772 -0.832 0.415 RESID 5 (V): -0.489 -0.022 0.447 -0.640 -0.880 -0.023 RESID 6 (K): -1.578 0.112 0.669 0.116 -0.654 -0.358 RESID 7 (T): -2.894 0.659 0.925 -1.658 0.720 -0.251 RESID 8 (L): -1.738 0.022 0.685 -0.254 -0.010 0.263 RESID 9 (T): -1.382 0.105 -0.113 -0.380 0.247 -0.058 RESID 10 (G): -2.234 ----- 0.079 0.532 ----- -0.297 RESID 11 (K): -1.284 0.095 0.067 -0.282 0.243 -0.441 RESID 12 (T): -1.590 0.096 -0.504 0.097 0.146 0.173 RESID 13 (I): 5.462 -0.215 0.570 0.824 0.252 0.404 RESID 14 (T): 2.005 -0.076 -0.239 0.131 -0.069 0.344 RESID 15 (L): -2.473 0.093 -0.373 -0.758 1.266 -0.116 RESID 16 (E): -1.844 -0.428 0.103 -0.441 -1.246 -0.512 RESID 17 (V): -5.503 -0.403 -0.063 -0.881 0.942 0.495 RESID 18 (E): -1.365 0.201 0.434 -0.324 -0.670 -0.305 RESID 19 (P): ----- -0.228 -2.575 0.246 -0.120 ----- RESID 20 (S): -7.258 0.016 0.288 -1.333 0.056 -0.963 RESID 21 (D): 0.546 -0.026 0.497 0.452 -0.767 0.383 RESID 22 (T): -3.555 0.266 0.642 -1.894 0.510 -0.306 RESID 23 (I): -1.470 -0.118 1.383 -0.562 -1.976 0.007 RESID 24 (E): -0.530 0.095 0.228 -0.044 -1.070 1.367 RESID 25 (N): 3.014 0.070 0.526 -0.147 -0.181 0.280 RESID 26 (V): 1.661 -0.210 -0.053 1.519 -0.190 0.582 RESID 27 (K): -1.406 0.445 1.305 -0.579 1.521 0.082 RESID 28 (A): 2.154 0.097 1.074 0.403 -0.703 -0.234 RESID 29 (K): 0.430 0.235 1.533 0.344 0.969 0.055 RESID 30 (I): 1.551 -0.176 0.970 1.281 -1.249 0.347 RESID 31 (Q): 2.144 -0.097 0.686 0.714 -0.793 0.355 RESID 32 (D): 0.708 -0.046 -0.428 0.612 -0.133 -0.076 RESID 33 (K): -3.089 -0.075 0.276 0.477 0.432 -0.090 RESID 34 (E): -1.385 0.109 0.582 -1.186 1.024 0.535 RESID 35 (G): -0.884 ----- -0.280 0.343 ----- 0.216 RESID 36 (I): -2.250 0.189 -0.670 -0.290 2.218 -1.487 RESID 37 (P): ----- -0.296 0.101 0.264 0.429 ----- RESID 38 (P): ----- -0.074 0.283 0.646 1.253 ----- RESID 39 (D): -2.612 0.104 -0.037 -1.065 0.441 -0.343 RESID 40 (Q): -0.069 0.007 -0.604 0.463 0.805 -0.171 RESID 41 (Q): -2.037 -0.109 0.660 0.356 2.219 -0.012 RESID 42 (R): -3.578 -0.091 -0.218 0.315 -0.559 -0.389 RESID 43 (L): -3.592 ----- -0.363 -0.939 2.343 -0.038 RESID 44 (I): -0.945 -0.082 1.683 -1.164 0.323 0.202 RESID 45 (F): -2.478 0.018 0.009 0.242 0.837 0.004 RESID 46 (A): 2.161 -0.040 -0.302 -0.098 0.043 0.001 RESID 47 (G): -0.564 ----- -0.497 0.590 ----- -0.254 RESID 48 (K): -0.248 0.055 -0.653 -0.454 0.620 0.017 RESID 49 (Q): -2.118 -0.027 0.016 -0.129 -0.407 0.049 RESID 50 (L): -2.132 -0.180 0.539 0.189 -0.884 0.156 RESID 51 (E): 0.042 -0.099 -0.999 0.976 -0.636 -0.506 RESID 52 (D): -7.984 0.019 -0.303 -0.756 0.234 -0.695 RESID 53 (G): 1.104 ----- 0.550 0.197 ----- 0.856 RESID 54 (R): -1.755 0.105 -0.228 -0.077 0.980 -0.202 RESID 55 (T): -5.352 0.407 0.266 -1.058 2.149 -0.173 RESID 56 (L): -4.801 0.119 1.832 -0.273 -0.910 -0.642 RESID 57 (S): -1.686 0.208 1.485 -1.252 -0.153 0.334 RESID 58 (D): 2.795 -0.029 0.324 0.536 -0.282 0.166 RESID 59 (Y): -0.174 0.114 -0.145 0.805 1.199 -0.061 RESID 60 (N): -0.158 -0.007 0.037 -0.063 1.137 -0.192 RESID 61 (I): -1.257 -0.657 -0.383 1.296 -1.118 -0.478 RESID 62 (Q): -1.343 -0.358 0.509 0.319 -0.272 -0.377 RESID 63 (K): -1.677 -0.066 -0.845 -0.105 0.702 -0.055 RESID 64 (E): -3.927 -0.654 -0.966 0.359 -3.036 0.227 RESID 65 (S): -2.363 0.097 -1.537 -0.381 1.016 -0.001 RESID 66 (T): -3.405 0.156 -0.102 0.648 -0.056 0.442 RESID 67 (L): 0.258 0.179 0.772 0.133 -0.523 0.528 RESID 68 (H): -2.616 -0.034 -0.360 0.644 -2.553 0.362 RESID 69 (L): -4.581 0.132 1.087 0.615 0.398 -0.092 RESID 70 (V): 0.483 -0.009 -0.549 0.428 -0.102 0.200 RESID 71 (L): -1.127 0.146 0.445 0.807 0.111 -0.337 RESID 72 (R): 1.382 -0.136 -0.689 -0.337 0.166 0.522 DATA CS_STAT_INFO N RMS: 2.676 ppm Count: 68 Average Difference: 1.196 +/- 2.412 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 74 Average Difference: -0.029 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.759 ppm Count: 71 Average Difference: -0.123 +/- 0.754 ppm DATA CS_STAT_INFO CA RMS: 0.701 ppm Count: 71 Average Difference: 0.011 +/- 0.706 ppm DATA CS_STAT_INFO CB RMS: 1.024 ppm Count: 67 Average Difference: -0.092 +/- 1.028 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 68 Average Difference: 0.001 +/- 0.432 ppm ############################################################################ For conformer 219: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.311 2.909 RESID 2 (Q): HA 5.249 5.249 5.084 0.165 RESID 2 (Q): C 175.920 175.920 176.162 -0.242 RESID 2 (Q): CA 55.080 55.080 55.836 -0.756 RESID 2 (Q): CB 30.760 30.760 28.776 1.984 RESID 2 (Q): H 8.900 8.900 8.213 0.687 RESID 3 (I): N 115.340 115.340 116.236 -0.896 RESID 3 (I): HA 4.213 4.213 4.665 -0.452 RESID 3 (I): C 172.450 172.450 173.967 -1.517 RESID 3 (I): CA 59.570 59.570 58.930 0.640 RESID 3 (I): CB 42.210 42.210 41.756 0.454 RESID 3 (I): H 8.320 8.320 8.171 0.149 RESID 4 (F): N 118.110 118.110 118.942 -0.832 RESID 4 (F): HA 5.630 5.630 5.272 0.358 RESID 4 (F): C 175.320 175.320 174.962 0.358 RESID 4 (F): CA 55.210 55.210 55.663 -0.453 RESID 4 (F): CB 41.480 41.480 41.724 -0.244 RESID 4 (F): H 8.610 8.610 8.222 0.388 RESID 5 (V): N 121.000 121.000 122.736 -1.736 RESID 5 (V): HA 4.725 4.725 4.977 -0.252 RESID 5 (V): C 174.870 174.870 175.261 -0.391 RESID 5 (V): CA 60.620 60.620 60.875 -0.255 RESID 5 (V): CB 34.230 34.230 34.911 -0.681 RESID 5 (V): H 9.300 9.300 9.283 0.017 RESID 6 (K): N 127.520 127.520 128.189 -0.669 RESID 6 (K): HA 5.367 5.367 5.301 0.066 RESID 6 (K): C 177.140 177.140 177.027 0.113 RESID 6 (K): CA 54.520 54.520 53.722 0.798 RESID 6 (K): CB 35.050 35.050 33.487 1.563 RESID 6 (K): H 8.820 8.820 9.085 -0.265 RESID 7 (T): N 115.400 115.400 116.817 -1.417 RESID 7 (T): HA 4.970 4.970 4.617 0.353 RESID 7 (T): C 176.910 176.910 176.711 0.199 RESID 7 (T): CA 60.470 60.470 60.220 0.250 RESID 7 (T): CB 70.630 70.630 70.210 0.420 RESID 7 (T): H 8.730 8.730 8.473 0.257 RESID 8 (L): N 121.330 121.330 120.836 0.494 RESID 8 (L): HA 4.310 4.310 4.172 0.138 RESID 8 (L): C 178.800 178.800 177.761 1.039 RESID 8 (L): CA 57.580 57.580 57.659 -0.079 RESID 8 (L): CB 41.970 41.970 41.474 0.496 RESID 8 (L): H 9.100 9.100 8.888 0.212 RESID 9 (T): N 105.590 105.590 106.059 -0.469 RESID 9 (T): HA 4.428 4.428 4.289 0.139 RESID 9 (T): C 175.520 175.520 175.818 -0.298 RESID 9 (T): CA 61.400 61.400 61.962 -0.562 RESID 9 (T): CB 69.140 69.140 69.046 0.094 RESID 9 (T): H 7.630 7.630 7.627 0.003 RESID 10 (G): N 108.890 108.890 111.587 -2.697 RESID 10 (G): C 174.070 174.070 173.910 0.160 RESID 10 (G): CA 45.460 45.460 45.333 0.127 RESID 10 (G): H 7.810 7.810 7.761 0.049 RESID 11 (K): N 121.600 121.600 120.852 0.748 RESID 11 (K): HA 4.361 4.361 4.312 0.049 RESID 11 (K): C 175.940 175.940 175.931 0.009 RESID 11 (K): CA 56.280 56.280 56.308 -0.028 RESID 11 (K): CB 33.200 33.200 33.420 -0.220 RESID 11 (K): H 7.280 7.280 7.582 -0.302 RESID 12 (T): N 120.440 120.440 122.173 -1.733 RESID 12 (T): HA 5.046 5.046 4.686 0.360 RESID 12 (T): C 174.320 174.320 174.202 0.118 RESID 12 (T): CA 62.390 62.390 62.806 -0.416 RESID 12 (T): CB 69.910 69.910 69.197 0.713 RESID 12 (T): H 8.650 8.650 8.284 0.366 RESID 13 (I): N 127.110 127.110 129.683 -2.573 RESID 13 (I): HA 4.544 4.544 4.352 0.192 RESID 13 (I): C 175.220 175.220 175.121 0.099 RESID 13 (I): CA 59.980 59.980 58.807 1.173 RESID 13 (I): CB 40.950 40.950 38.394 2.556 RESID 13 (I): H 9.450 9.450 9.182 0.268 RESID 14 (T): N 121.520 121.520 124.054 -2.534 RESID 14 (T): HA 4.964 4.964 4.766 0.198 RESID 14 (T): C 173.790 173.790 173.383 0.407 RESID 14 (T): CA 61.940 61.940 62.118 -0.178 RESID 14 (T): CB 69.650 69.650 69.566 0.084 RESID 14 (T): H 8.710 8.710 8.721 -0.011 RESID 15 (L): N 124.800 124.800 127.175 -2.375 RESID 15 (L): HA 4.780 4.780 4.783 -0.003 RESID 15 (L): C 174.670 174.670 175.336 -0.666 RESID 15 (L): CA 52.830 52.830 53.744 -0.914 RESID 15 (L): CB 47.070 47.070 43.916 3.154 RESID 15 (L): H 8.710 8.710 8.067 0.643 RESID 16 (E): N 122.160 122.160 123.010 -0.850 RESID 16 (E): HA 4.917 4.917 5.491 -0.574 RESID 16 (E): C 175.860 175.860 175.844 0.016 RESID 16 (E): CA 54.820 54.820 55.563 -0.744 RESID 16 (E): CB 29.450 29.450 30.904 -1.454 RESID 16 (E): H 8.140 8.140 8.707 -0.567 RESID 17 (V): N 117.210 117.210 119.634 -2.424 RESID 17 (V): HA 4.714 4.714 4.793 -0.079 RESID 17 (V): C 174.160 174.160 173.828 0.332 RESID 17 (V): CA 58.430 58.430 60.089 -1.659 RESID 17 (V): CB 36.400 36.400 35.214 1.186 RESID 17 (V): H 8.900 8.900 8.434 0.466 RESID 18 (E): N 118.990 118.990 121.926 -2.936 RESID 18 (E): HA 5.079 5.079 4.740 0.339 RESID 18 (E): C 176.160 176.160 175.937 0.223 RESID 18 (E): CA 52.720 52.720 53.775 -1.055 RESID 18 (E): CB 30.310 30.310 30.387 -0.077 RESID 18 (E): H 8.640 8.640 8.828 -0.188 RESID 19 (P): HA 4.141 4.141 4.386 -0.245 RESID 19 (P): C 175.310 175.310 176.826 -1.516 RESID 19 (P): CA 65.470 65.470 65.018 0.452 RESID 19 (P): CB 31.950 31.950 31.875 0.075 RESID 20 (S): N 103.400 103.400 110.810 -7.410 RESID 20 (S): HA 4.370 4.370 4.416 -0.046 RESID 20 (S): C 174.660 174.660 174.362 0.298 RESID 20 (S): CA 57.400 57.400 58.904 -1.504 RESID 20 (S): CB 63.370 63.370 63.565 -0.195 RESID 20 (S): H 7.040 7.040 8.209 -1.169 RESID 21 (D): N 123.480 123.480 124.755 -1.275 RESID 21 (D): HA 4.695 4.695 4.738 -0.043 RESID 21 (D): C 176.360 176.360 175.918 0.442 RESID 21 (D): CA 55.700 55.700 55.262 0.438 RESID 21 (D): CB 40.800 40.800 41.462 -0.662 RESID 21 (D): H 8.030 8.030 7.555 0.475 RESID 22 (T): N 108.800 108.800 114.420 -5.620 RESID 22 (T): HA 4.920 4.920 4.727 0.193 RESID 22 (T): C 176.750 176.750 176.270 0.480 RESID 22 (T): CA 59.690 59.690 61.932 -2.242 RESID 22 (T): CB 71.200 71.200 69.926 1.274 RESID 22 (T): H 7.900 7.900 8.257 -0.357 RESID 23 (I): N 121.190 121.190 122.353 -1.163 RESID 23 (I): HA 3.657 3.657 3.773 -0.116 RESID 23 (I): C 179.040 179.040 177.720 1.320 RESID 23 (I): CA 62.260 62.260 63.140 -0.880 RESID 23 (I): CB 34.350 34.350 36.591 -2.241 RESID 23 (I): H 8.560 8.560 8.580 -0.020 RESID 24 (E): N 120.830 120.830 120.730 0.100 RESID 24 (E): HA 3.917 3.917 3.913 0.004 RESID 24 (E): C 178.640 178.640 178.742 -0.102 RESID 24 (E): CA 60.220 60.220 59.771 0.449 RESID 24 (E): CB 28.280 28.280 29.516 -1.236 RESID 24 (E): H 9.760 9.760 7.962 1.798 RESID 25 (N): N 120.570 120.570 118.263 2.307 RESID 25 (N): HA 4.525 4.525 4.478 0.047 RESID 25 (N): C 178.380 178.380 177.902 0.478 RESID 25 (N): CA 56.060 56.060 56.163 -0.102 RESID 25 (N): CB 38.450 38.450 38.391 0.059 RESID 25 (N): H 7.920 7.920 7.993 -0.073 RESID 26 (V): N 121.710 121.710 119.861 1.849 RESID 26 (V): HA 3.397 3.397 3.667 -0.270 RESID 26 (V): C 177.950 177.950 177.807 0.143 RESID 26 (V): CA 67.660 67.660 66.245 1.415 RESID 26 (V): CB 30.840 30.840 31.431 -0.591 RESID 26 (V): H 8.070 8.070 7.674 0.396 RESID 27 (K): N 118.860 118.860 119.565 -0.705 RESID 27 (K): HA 4.580 4.580 4.274 0.306 RESID 27 (K): C 180.550 180.550 179.149 1.401 RESID 27 (K): CA 59.250 59.250 59.182 0.068 RESID 27 (K): CB 33.730 33.730 32.265 1.465 RESID 27 (K): H 8.560 8.560 8.175 0.385 RESID 28 (A): N 123.440 123.440 122.261 1.179 RESID 28 (A): HA 4.160 4.160 4.149 0.011 RESID 28 (A): C 180.300 180.300 178.720 1.580 RESID 28 (A): CA 55.370 55.370 55.205 0.165 RESID 28 (A): CB 17.710 17.710 18.713 -1.003 RESID 28 (A): H 8.060 8.060 8.359 -0.299 RESID 29 (K): N 119.940 119.940 117.944 1.996 RESID 29 (K): HA 4.207 4.207 4.156 0.051 RESID 29 (K): C 180.320 180.320 178.909 1.411 RESID 29 (K): CA 59.650 59.650 59.018 0.632 RESID 29 (K): CB 33.290 33.290 32.281 1.009 RESID 29 (K): H 7.850 7.850 7.372 0.478 RESID 30 (I): N 121.080 121.080 120.073 1.007 RESID 30 (I): HA 3.507 3.507 3.830 -0.323 RESID 30 (I): C 178.310 178.310 177.465 0.845 RESID 30 (I): CA 66.150 66.150 63.038 3.112 RESID 30 (I): CB 36.800 36.800 36.966 -0.166 RESID 30 (I): H 8.280 8.280 7.586 0.694 RESID 31 (Q): N 123.490 123.490 121.101 2.389 RESID 31 (Q): HA 3.829 3.829 4.009 -0.180 RESID 31 (Q): C 178.890 178.890 178.386 0.504 RESID 31 (Q): CA 60.000 60.000 59.414 0.586 RESID 31 (Q): CB 27.720 27.720 28.460 -0.740 RESID 31 (Q): H 8.580 8.580 7.889 0.691 RESID 32 (D): N 119.360 119.360 119.850 -0.490 RESID 32 (D): HA 4.354 4.354 4.392 -0.038 RESID 32 (D): C 177.250 177.250 177.923 -0.673 RESID 32 (D): CA 57.190 57.190 56.914 0.276 RESID 32 (D): CB 40.580 40.580 40.821 -0.241 RESID 32 (D): H 8.010 8.010 8.052 -0.042 RESID 33 (K): N 115.130 115.130 116.018 -0.888 RESID 33 (K): HA 4.337 4.337 4.360 -0.023 RESID 33 (K): C 177.870 177.870 177.412 0.458 RESID 33 (K): CA 58.050 58.050 58.051 -0.001 RESID 33 (K): CB 34.170 34.170 33.775 0.395 RESID 33 (K): H 7.430 7.430 7.408 0.022 RESID 34 (E): N 113.870 113.870 114.146 -0.276 RESID 34 (E): HA 4.625 4.625 4.493 0.132 RESID 34 (E): C 177.840 177.840 176.951 0.889 RESID 34 (E): CA 55.170 55.170 55.525 -0.355 RESID 34 (E): CB 32.660 32.660 31.550 1.110 RESID 34 (E): H 8.740 8.740 8.019 0.721 RESID 35 (G): N 108.650 108.650 109.348 -0.698 RESID 35 (G): C 173.960 173.960 174.487 -0.527 RESID 35 (G): CA 46.080 46.080 45.963 0.117 RESID 35 (G): H 8.530 8.530 8.132 0.398 RESID 36 (I): N 119.880 119.880 120.898 -1.018 RESID 36 (I): HA 4.445 4.445 4.336 0.109 RESID 36 (I): C 173.590 173.590 173.964 -0.374 RESID 36 (I): CA 57.750 57.750 57.826 -0.076 RESID 36 (I): CB 40.580 40.580 38.340 2.240 RESID 36 (I): H 6.150 6.150 7.639 -1.489 RESID 37 (P): HA 4.634 4.634 4.676 -0.042 RESID 37 (P): C 176.940 176.940 176.226 0.714 RESID 37 (P): CA 61.660 61.660 61.857 -0.197 RESID 37 (P): CB 31.850 31.850 31.516 0.334 RESID 38 (P): HA 4.117 4.117 4.130 -0.013 RESID 38 (P): C 178.320 178.320 178.430 -0.110 RESID 38 (P): CA 66.260 66.260 65.802 0.458 RESID 38 (P): CB 32.890 32.890 31.872 1.018 RESID 39 (D): N 113.380 113.380 114.348 -0.968 RESID 39 (D): HA 4.430 4.430 4.439 -0.009 RESID 39 (D): C 177.090 177.090 177.255 -0.165 RESID 39 (D): CA 55.640 55.640 56.363 -0.723 RESID 39 (D): CB 39.540 39.540 40.321 -0.781 RESID 39 (D): H 8.550 8.550 8.701 -0.151 RESID 40 (Q): N 116.780 116.780 116.631 0.149 RESID 40 (Q): HA 4.464 4.464 4.685 -0.221 RESID 40 (Q): C 175.380 175.380 175.680 -0.300 RESID 40 (Q): CA 55.640 55.640 55.263 0.377 RESID 40 (Q): CB 30.140 30.140 29.841 0.299 RESID 40 (Q): H 7.820 7.820 8.016 -0.196 RESID 41 (Q): N 117.720 117.720 119.743 -2.023 RESID 41 (Q): HA 4.244 4.244 4.463 -0.219 RESID 41 (Q): C 176.300 176.300 175.512 0.788 RESID 41 (Q): CA 56.470 56.470 56.696 -0.226 RESID 41 (Q): CB 31.650 31.650 29.575 2.075 RESID 41 (Q): H 7.480 7.480 7.158 0.322 RESID 42 (R): N 122.680 122.680 122.022 0.658 RESID 42 (R): HA 4.500 4.500 4.643 -0.143 RESID 42 (R): C 174.050 174.050 174.555 -0.505 RESID 42 (R): CA 55.050 55.050 54.819 0.231 RESID 42 (R): CB 31.750 31.750 33.993 -2.243 RESID 42 (R): H 8.530 8.530 9.044 -0.514 RESID 43 (L): N 124.040 124.040 123.386 0.654 RESID 43 (L): C 175.290 175.290 175.774 -0.484 RESID 43 (L): CA 52.980 52.980 53.691 -0.711 RESID 43 (L): CB 45.790 45.790 44.689 1.101 RESID 43 (L): H 8.820 8.820 8.726 0.094 RESID 44 (I): N 121.920 121.920 117.400 4.520 RESID 44 (I): HA 4.992 4.992 5.055 -0.063 RESID 44 (I): C 176.060 176.060 173.829 2.231 RESID 44 (I): CA 58.980 58.980 60.285 -1.305 RESID 44 (I): CB 41.420 41.420 41.016 0.404 RESID 44 (I): H 9.030 9.030 8.805 0.225 RESID 45 (F): N 125.390 125.390 128.438 -3.048 RESID 45 (F): HA 5.045 5.045 5.237 -0.192 RESID 45 (F): C 174.470 174.470 174.759 -0.289 RESID 45 (F): CA 57.020 57.020 56.754 0.266 RESID 45 (F): CB 43.760 43.760 43.324 0.436 RESID 45 (F): H 8.830 8.830 8.486 0.344 RESID 46 (A): N 132.200 132.200 128.593 3.607 RESID 46 (A): HA 3.690 3.690 3.410 0.280 RESID 46 (A): C 177.290 177.290 177.444 -0.154 RESID 46 (A): CA 52.540 52.540 53.120 -0.580 RESID 46 (A): CB 16.570 16.570 17.059 -0.489 RESID 46 (A): H 8.810 8.810 8.286 0.524 RESID 47 (G): N 102.340 102.340 102.355 -0.015 RESID 47 (G): C 173.810 173.810 174.573 -0.763 RESID 47 (G): CA 45.350 45.350 45.433 -0.083 RESID 47 (G): H 8.130 8.130 8.390 -0.260 RESID 48 (K): N 121.570 121.570 120.376 1.194 RESID 48 (K): HA 4.622 4.622 4.638 -0.016 RESID 48 (K): C 174.700 174.700 175.364 -0.664 RESID 48 (K): CA 54.550 54.550 54.583 -0.033 RESID 48 (K): CB 34.530 34.530 34.617 -0.087 RESID 48 (K): H 7.980 7.980 7.942 0.038 RESID 49 (Q): N 122.410 122.410 122.883 -0.473 RESID 49 (Q): HA 4.560 4.560 4.508 0.052 RESID 49 (Q): C 175.670 175.670 175.669 0.001 RESID 49 (Q): CA 55.740 55.740 55.822 -0.082 RESID 49 (Q): CB 29.000 29.000 29.397 -0.397 RESID 49 (Q): H 8.600 8.600 8.395 0.205 RESID 50 (L): N 125.520 125.520 125.332 0.188 RESID 50 (L): HA 4.090 4.090 4.473 -0.383 RESID 50 (L): C 176.660 176.660 176.409 0.251 RESID 50 (L): CA 54.240 54.240 54.099 0.142 RESID 50 (L): CB 41.570 41.570 41.874 -0.304 RESID 50 (L): H 8.530 8.530 8.812 -0.282 RESID 51 (E): N 122.940 122.940 125.022 -2.082 RESID 51 (E): HA 4.488 4.488 4.588 -0.100 RESID 51 (E): C 175.870 175.870 176.802 -0.932 RESID 51 (E): CA 55.960 55.960 54.904 1.056 RESID 51 (E): CB 31.570 31.570 31.339 0.231 RESID 51 (E): H 8.400 8.400 8.665 -0.265 RESID 52 (D): N 120.030 120.030 122.744 -2.714 RESID 52 (D): HA 4.359 4.359 4.415 -0.056 RESID 52 (D): C 177.330 177.330 178.043 -0.713 RESID 52 (D): CA 56.960 56.960 57.753 -0.793 RESID 52 (D): CB 40.850 40.850 40.705 0.145 RESID 52 (D): H 8.160 8.160 8.852 -0.692 RESID 53 (G): N 106.660 106.660 106.263 0.397 RESID 53 (G): C 174.870 174.870 174.711 0.159 RESID 53 (G): CA 45.170 45.170 45.154 0.016 RESID 53 (G): H 9.390 9.390 8.599 0.791 RESID 54 (R): N 119.050 119.050 120.048 -0.998 RESID 54 (R): HA 4.695 4.695 4.413 0.282 RESID 54 (R): C 175.350 175.350 175.677 -0.327 RESID 54 (R): CA 54.390 54.390 55.645 -1.255 RESID 54 (R): CB 32.650 32.650 31.614 1.036 RESID 54 (R): H 7.460 7.460 7.483 -0.023 RESID 55 (T): N 108.400 108.400 110.575 -2.175 RESID 55 (T): HA 5.240 5.240 4.961 0.279 RESID 55 (T): C 176.560 176.560 175.914 0.646 RESID 55 (T): CA 59.690 59.690 59.987 -0.297 RESID 55 (T): CB 72.260 72.260 72.094 0.166 RESID 55 (T): H 8.730 8.730 8.133 0.597 RESID 56 (L): N 117.920 117.920 121.839 -3.919 RESID 56 (L): HA 4.060 4.060 4.042 0.018 RESID 56 (L): C 180.810 180.810 179.047 1.763 RESID 56 (L): CA 58.710 58.710 58.695 0.015 RESID 56 (L): CB 40.370 40.370 41.436 -1.066 RESID 56 (L): H 8.140 8.140 8.878 -0.738 RESID 57 (S): N 113.330 113.330 113.424 -0.094 RESID 57 (S): HA 4.370 4.370 4.121 0.249 RESID 57 (S): C 178.310 178.310 176.812 1.498 RESID 57 (S): CA 61.080 61.080 61.175 -0.095 RESID 57 (S): CB 62.530 62.530 62.589 -0.059 RESID 57 (S): H 8.470 8.470 8.267 0.203 RESID 58 (D): N 124.190 124.190 123.176 1.014 RESID 58 (D): HA 4.296 4.296 4.296 -0.000 RESID 58 (D): C 177.400 177.400 177.106 0.294 RESID 58 (D): CA 57.180 57.180 56.627 0.553 RESID 58 (D): CB 40.100 40.100 40.521 -0.421 RESID 58 (D): H 7.930 7.930 7.842 0.088 RESID 59 (Y): N 115.510 115.510 114.550 0.960 RESID 59 (Y): HA 4.670 4.670 4.549 0.121 RESID 59 (Y): C 174.700 174.700 174.983 -0.283 RESID 59 (Y): CA 58.250 58.250 57.976 0.274 RESID 59 (Y): CB 40.070 40.070 38.642 1.428 RESID 59 (Y): H 7.250 7.250 7.295 -0.045 RESID 60 (N): N 115.900 115.900 115.841 0.059 RESID 60 (N): HA 4.355 4.355 4.450 -0.095 RESID 60 (N): C 174.340 174.340 174.632 -0.292 RESID 60 (N): CA 54.120 54.120 54.403 -0.283 RESID 60 (N): CB 37.410 37.410 36.574 0.836 RESID 60 (N): H 8.150 8.150 8.027 0.123 RESID 61 (I): N 118.600 118.600 120.175 -1.575 RESID 61 (I): HA 3.393 3.393 3.969 -0.576 RESID 61 (I): C 174.610 174.610 175.846 -1.236 RESID 61 (I): CA 62.420 62.420 61.796 0.624 RESID 61 (I): CB 36.740 36.740 38.332 -1.592 RESID 61 (I): H 7.250 7.250 7.550 -0.300 RESID 62 (Q): N 124.740 124.740 126.756 -2.016 RESID 62 (Q): HA 4.506 4.506 4.647 -0.141 RESID 62 (Q): C 175.970 175.970 174.910 1.060 RESID 62 (Q): CA 53.660 53.660 53.860 -0.200 RESID 62 (Q): CB 31.650 31.650 30.740 0.910 RESID 62 (Q): H 7.610 7.610 8.321 -0.711 RESID 63 (K): N 120.300 120.300 118.782 1.518 RESID 63 (K): HA 4.001 4.001 4.071 -0.070 RESID 63 (K): C 175.810 175.810 176.888 -1.078 RESID 63 (K): CA 57.790 57.790 57.869 -0.079 RESID 63 (K): CB 32.650 32.650 32.431 0.219 RESID 63 (K): H 8.490 8.490 8.407 0.083 RESID 64 (E): N 113.950 113.950 116.725 -2.775 RESID 64 (E): HA 3.465 3.465 3.642 -0.177 RESID 64 (E): C 175.250 175.250 175.923 -0.673 RESID 64 (E): CA 57.890 57.890 57.706 0.184 RESID 64 (E): CB 25.900 25.900 28.431 -2.531 RESID 64 (E): H 9.280 9.280 8.788 0.492 RESID 65 (S): N 114.730 114.730 115.659 -0.929 RESID 65 (S): HA 4.640 4.640 4.412 0.228 RESID 65 (S): C 172.160 172.160 173.467 -1.307 RESID 65 (S): CA 60.890 60.890 59.981 0.909 RESID 65 (S): CB 64.910 64.910 63.905 1.005 RESID 65 (S): H 7.670 7.670 7.518 0.152 RESID 66 (T): N 117.110 117.110 118.736 -1.626 RESID 66 (T): HA 5.270 5.270 4.920 0.350 RESID 66 (T): C 173.950 173.950 173.144 0.806 RESID 66 (T): CA 62.340 62.340 61.697 0.643 RESID 66 (T): CB 70.080 70.080 70.092 -0.012 RESID 66 (T): H 8.730 8.730 8.021 0.709 RESID 67 (L): N 127.110 127.110 125.232 1.878 RESID 67 (L): HA 5.060 5.060 4.688 0.372 RESID 67 (L): C 175.770 175.770 175.424 0.346 RESID 67 (L): CA 53.900 53.900 52.495 1.405 RESID 67 (L): CB 44.260 44.260 43.199 1.061 RESID 67 (L): H 9.410 9.410 9.017 0.393 RESID 68 (H): N 118.380 118.380 118.572 -0.192 RESID 68 (H): HA 5.240 5.240 5.207 0.033 RESID 68 (H): C 173.150 173.150 174.459 -1.309 RESID 68 (H): CA 55.000 55.000 54.897 0.103 RESID 68 (H): CB 30.530 30.530 31.989 -1.459 RESID 68 (H): H 9.230 9.230 8.428 0.802 RESID 69 (L): N 124.460 124.460 126.871 -2.411 RESID 69 (L): HA 5.190 5.190 5.023 0.167 RESID 69 (L): C 175.270 175.270 174.877 0.393 RESID 69 (L): CA 53.890 53.890 55.119 -1.229 RESID 69 (L): CB 44.380 44.380 43.599 0.781 RESID 69 (L): H 8.340 8.340 8.809 -0.469 RESID 70 (V): N 126.940 126.940 123.638 3.302 RESID 70 (V): HA 4.350 4.350 4.453 -0.103 RESID 70 (V): C 174.000 174.000 173.665 0.335 RESID 70 (V): CA 60.800 60.800 59.941 0.859 RESID 70 (V): CB 34.910 34.910 36.857 -1.947 RESID 70 (V): H 9.200 9.200 8.697 0.503 RESID 71 (L): N 123.130 123.130 126.356 -3.226 RESID 71 (L): HA 5.060 5.060 5.056 0.004 RESID 71 (L): C 177.830 177.830 175.891 1.939 RESID 71 (L): CA 53.940 53.940 54.418 -0.478 RESID 71 (L): CB 42.850 42.850 42.268 0.582 RESID 71 (L): H 8.120 8.120 8.420 -0.300 RESID 72 (R): N 123.490 123.490 128.947 -5.457 RESID 72 (R): HA 4.301 4.301 4.470 -0.169 RESID 72 (R): C 175.350 175.350 175.664 -0.314 RESID 72 (R): CA 55.610 55.610 54.995 0.615 RESID 72 (R): CB 31.350 31.350 29.807 1.543 RESID 72 (R): H 8.580 8.580 8.812 -0.232 N HA C CA CB H RESID 3 (I): -0.896 -0.452 -1.517 0.640 0.454 0.149 RESID 4 (F): -0.832 0.358 0.358 -0.453 -0.244 0.388 RESID 5 (V): -1.736 -0.252 -0.391 -0.255 -0.681 0.017 RESID 6 (K): -0.669 0.066 0.113 0.798 1.563 -0.265 RESID 7 (T): -1.417 0.353 0.199 0.250 0.420 0.257 RESID 8 (L): 0.494 0.138 1.039 -0.079 0.496 0.212 RESID 9 (T): -0.469 0.139 -0.298 -0.562 0.094 0.003 RESID 10 (G): -2.697 ----- 0.160 0.127 ----- 0.049 RESID 11 (K): 0.748 0.049 0.009 -0.028 -0.220 -0.302 RESID 12 (T): -1.733 0.360 0.118 -0.416 0.713 0.366 RESID 13 (I): -2.573 0.192 0.099 1.173 2.556 0.268 RESID 14 (T): -2.534 0.198 0.407 -0.178 0.084 -0.011 RESID 15 (L): -2.375 -0.003 -0.666 -0.914 3.154 0.643 RESID 16 (E): -0.850 -0.574 0.016 -0.744 -1.454 -0.567 RESID 17 (V): -2.424 -0.079 0.332 -1.659 1.186 0.466 RESID 18 (E): -2.936 0.339 0.223 -1.055 -0.077 -0.188 RESID 19 (P): ----- -0.245 -1.516 0.452 0.075 ----- RESID 20 (S): -7.410 -0.046 0.298 -1.504 -0.195 -1.169 RESID 21 (D): -1.275 -0.043 0.442 0.438 -0.662 0.475 RESID 22 (T): -5.620 0.193 0.480 -2.242 1.274 -0.357 RESID 23 (I): -1.163 -0.116 1.320 -0.880 -2.241 -0.020 RESID 24 (E): 0.100 0.004 -0.102 0.449 -1.236 1.798 RESID 25 (N): 2.307 0.047 0.478 -0.102 0.059 -0.073 RESID 26 (V): 1.849 -0.270 0.143 1.415 -0.591 0.396 RESID 27 (K): -0.705 0.306 1.401 0.068 1.465 0.385 RESID 28 (A): 1.179 0.011 1.580 0.165 -1.003 -0.299 RESID 29 (K): 1.996 0.051 1.411 0.632 1.009 0.478 RESID 30 (I): 1.007 -0.323 0.845 3.112 -0.166 0.694 RESID 31 (Q): 2.389 -0.180 0.504 0.586 -0.740 0.691 RESID 32 (D): -0.490 -0.038 -0.673 0.276 -0.241 -0.042 RESID 33 (K): -0.888 -0.023 0.458 -0.001 0.395 0.022 RESID 34 (E): -0.276 0.132 0.889 -0.355 1.110 0.721 RESID 35 (G): -0.698 ----- -0.527 0.117 ----- 0.398 RESID 36 (I): -1.018 0.109 -0.374 -0.076 2.240 -1.489 RESID 37 (P): ----- -0.042 0.714 -0.197 0.334 ----- RESID 38 (P): ----- -0.013 -0.110 0.458 1.018 ----- RESID 39 (D): -0.968 -0.009 -0.165 -0.723 -0.781 -0.151 RESID 40 (Q): 0.149 -0.221 -0.300 0.377 0.299 -0.196 RESID 41 (Q): -2.023 -0.219 0.788 -0.226 2.075 0.322 RESID 42 (R): 0.658 -0.143 -0.505 0.231 -2.243 -0.514 RESID 43 (L): 0.654 ----- -0.484 -0.711 1.101 0.094 RESID 44 (I): 4.520 -0.063 2.231 -1.305 0.404 0.225 RESID 45 (F): -3.048 -0.192 -0.289 0.266 0.436 0.344 RESID 46 (A): 3.607 0.280 -0.154 -0.580 -0.489 0.524 RESID 47 (G): -0.015 ----- -0.763 -0.083 ----- -0.260 RESID 48 (K): 1.194 -0.016 -0.664 -0.033 -0.087 0.038 RESID 49 (Q): -0.473 0.052 0.001 -0.082 -0.397 0.205 RESID 50 (L): 0.188 -0.383 0.251 0.142 -0.304 -0.282 RESID 51 (E): -2.082 -0.100 -0.932 1.056 0.231 -0.265 RESID 52 (D): -2.714 -0.056 -0.713 -0.793 0.145 -0.692 RESID 53 (G): 0.397 ----- 0.159 0.016 ----- 0.791 RESID 54 (R): -0.998 0.282 -0.327 -1.255 1.036 -0.023 RESID 55 (T): -2.175 0.279 0.646 -0.297 0.166 0.597 RESID 56 (L): -3.919 0.018 1.763 0.015 -1.066 -0.738 RESID 57 (S): -0.094 0.249 1.498 -0.095 -0.059 0.203 RESID 58 (D): 1.014 -0.000 0.294 0.553 -0.421 0.088 RESID 59 (Y): 0.960 0.121 -0.283 0.274 1.428 -0.045 RESID 60 (N): 0.059 -0.095 -0.292 -0.283 0.836 0.123 RESID 61 (I): -1.575 -0.576 -1.236 0.624 -1.592 -0.300 RESID 62 (Q): -2.016 -0.141 1.060 -0.200 0.910 -0.711 RESID 63 (K): 1.518 -0.070 -1.078 -0.079 0.219 0.083 RESID 64 (E): -2.775 -0.177 -0.673 0.184 -2.531 0.492 RESID 65 (S): -0.929 0.228 -1.307 0.909 1.005 0.152 RESID 66 (T): -1.626 0.350 0.806 0.643 -0.012 0.709 RESID 67 (L): 1.878 0.372 0.346 1.405 1.061 0.393 RESID 68 (H): -0.192 0.033 -1.309 0.103 -1.459 0.802 RESID 69 (L): -2.411 0.167 0.393 -1.229 0.781 -0.469 RESID 70 (V): 3.302 -0.103 0.335 0.859 -1.947 0.503 RESID 71 (L): -3.226 0.004 1.939 -0.478 0.582 -0.300 RESID 72 (R): -5.457 -0.169 -0.314 0.615 1.543 -0.232 DATA CS_STAT_INFO N RMS: 2.235 ppm Count: 68 Average Difference: 0.696 +/- 2.140 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 74 Average Difference: -0.043 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.812 ppm Count: 71 Average Difference: -0.117 +/- 0.809 ppm DATA CS_STAT_INFO CA RMS: 0.792 ppm Count: 71 Average Difference: 0.021 +/- 0.798 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 67 Average Difference: -0.191 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 68 Average Difference: -0.092 +/- 0.503 ppm ############################################################################ For conformer 220: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.808 3.412 RESID 2 (Q): HA 5.249 5.249 5.233 0.016 RESID 2 (Q): C 175.920 175.920 174.669 1.251 RESID 2 (Q): CA 55.080 55.080 54.505 0.575 RESID 2 (Q): CB 30.760 30.760 32.251 -1.491 RESID 2 (Q): H 8.900 8.900 8.289 0.611 RESID 3 (I): N 115.340 115.340 116.361 -1.021 RESID 3 (I): HA 4.213 4.213 4.543 -0.330 RESID 3 (I): C 172.450 172.450 173.205 -0.755 RESID 3 (I): CA 59.570 59.570 59.605 -0.035 RESID 3 (I): CB 42.210 42.210 42.028 0.182 RESID 3 (I): H 8.320 8.320 8.637 -0.317 RESID 4 (F): N 118.110 118.110 120.264 -2.154 RESID 4 (F): HA 5.630 5.630 5.447 0.183 RESID 4 (F): C 175.320 175.320 175.179 0.141 RESID 4 (F): CA 55.210 55.210 55.725 -0.515 RESID 4 (F): CB 41.480 41.480 41.403 0.077 RESID 4 (F): H 8.610 8.610 8.867 -0.257 RESID 5 (V): N 121.000 121.000 124.786 -3.786 RESID 5 (V): HA 4.725 4.725 4.795 -0.070 RESID 5 (V): C 174.870 174.870 175.884 -1.014 RESID 5 (V): CA 60.620 60.620 61.072 -0.452 RESID 5 (V): CB 34.230 34.230 32.003 2.227 RESID 5 (V): H 9.300 9.300 9.261 0.039 RESID 6 (K): N 127.520 127.520 128.923 -1.403 RESID 6 (K): HA 5.367 5.367 5.025 0.342 RESID 6 (K): C 177.140 177.140 176.583 0.557 RESID 6 (K): CA 54.520 54.520 55.885 -1.365 RESID 6 (K): CB 35.050 35.050 33.923 1.127 RESID 6 (K): H 8.820 8.820 9.335 -0.515 RESID 7 (T): N 115.400 115.400 114.263 1.137 RESID 7 (T): HA 4.970 4.970 4.895 0.075 RESID 7 (T): C 176.910 176.910 175.706 1.204 RESID 7 (T): CA 60.470 60.470 59.291 1.179 RESID 7 (T): CB 70.630 70.630 71.643 -1.013 RESID 7 (T): H 8.730 8.730 8.562 0.168 RESID 8 (L): N 121.330 121.330 120.010 1.320 RESID 8 (L): HA 4.310 4.310 4.325 -0.015 RESID 8 (L): C 178.800 178.800 177.928 0.872 RESID 8 (L): CA 57.580 57.580 57.114 0.466 RESID 8 (L): CB 41.970 41.970 41.636 0.334 RESID 8 (L): H 9.100 9.100 8.964 0.136 RESID 9 (T): N 105.590 105.590 107.251 -1.661 RESID 9 (T): HA 4.428 4.428 4.321 0.107 RESID 9 (T): C 175.520 175.520 175.567 -0.047 RESID 9 (T): CA 61.400 61.400 61.895 -0.495 RESID 9 (T): CB 69.140 69.140 69.221 -0.080 RESID 9 (T): H 7.630 7.630 7.601 0.029 RESID 10 (G): N 108.890 108.890 111.308 -2.418 RESID 10 (G): C 174.070 174.070 173.733 0.337 RESID 10 (G): CA 45.460 45.460 44.795 0.665 RESID 10 (G): H 7.810 7.810 7.971 -0.161 RESID 11 (K): N 121.600 121.600 119.167 2.433 RESID 11 (K): HA 4.361 4.361 4.804 -0.443 RESID 11 (K): C 175.940 175.940 175.250 0.690 RESID 11 (K): CA 56.280 56.280 53.862 2.418 RESID 11 (K): CB 33.200 33.200 34.749 -1.549 RESID 11 (K): H 7.280 7.280 7.810 -0.530 RESID 12 (T): N 120.440 120.440 119.965 0.475 RESID 12 (T): HA 5.046 5.046 4.767 0.279 RESID 12 (T): C 174.320 174.320 175.188 -0.868 RESID 12 (T): CA 62.390 62.390 62.694 -0.305 RESID 12 (T): CB 69.910 69.910 69.342 0.568 RESID 12 (T): H 8.650 8.650 8.448 0.202 RESID 13 (I): N 127.110 127.110 122.768 4.342 RESID 13 (I): HA 4.544 4.544 4.714 -0.170 RESID 13 (I): C 175.220 175.220 175.602 -0.382 RESID 13 (I): CA 59.980 59.980 59.340 0.640 RESID 13 (I): CB 40.950 40.950 40.228 0.722 RESID 13 (I): H 9.450 9.450 9.134 0.316 RESID 14 (T): N 121.520 121.520 117.867 3.653 RESID 14 (T): HA 4.964 4.964 4.707 0.257 RESID 14 (T): C 173.790 173.790 173.735 0.055 RESID 14 (T): CA 61.940 61.940 61.176 0.764 RESID 14 (T): CB 69.650 69.650 69.004 0.646 RESID 14 (T): H 8.710 8.710 8.560 0.150 RESID 15 (L): N 124.800 124.800 125.277 -0.477 RESID 15 (L): HA 4.780 4.780 4.792 -0.012 RESID 15 (L): C 174.670 174.670 174.101 0.569 RESID 15 (L): CA 52.830 52.830 53.929 -1.099 RESID 15 (L): CB 47.070 47.070 46.546 0.524 RESID 15 (L): H 8.710 8.710 8.339 0.371 RESID 16 (E): N 122.160 122.160 122.395 -0.235 RESID 16 (E): HA 4.917 4.917 5.097 -0.180 RESID 16 (E): C 175.860 175.860 175.519 0.341 RESID 16 (E): CA 54.820 54.820 55.180 -0.360 RESID 16 (E): CB 29.450 29.450 31.400 -1.950 RESID 16 (E): H 8.140 8.140 8.567 -0.427 RESID 17 (V): N 117.210 117.210 119.463 -2.253 RESID 17 (V): HA 4.714 4.714 4.450 0.264 RESID 17 (V): C 174.160 174.160 174.919 -0.759 RESID 17 (V): CA 58.430 58.430 58.876 -0.446 RESID 17 (V): CB 36.400 36.400 34.849 1.551 RESID 17 (V): H 8.900 8.900 8.253 0.647 RESID 18 (E): N 118.990 118.990 119.218 -0.228 RESID 18 (E): HA 5.079 5.079 4.846 0.233 RESID 18 (E): C 176.160 176.160 175.204 0.956 RESID 18 (E): CA 52.720 52.720 52.457 0.263 RESID 18 (E): CB 30.310 30.310 30.807 -0.497 RESID 18 (E): H 8.640 8.640 8.335 0.305 RESID 19 (P): HA 4.141 4.141 4.371 -0.230 RESID 19 (P): C 175.310 175.310 177.427 -2.117 RESID 19 (P): CA 65.470 65.470 64.978 0.492 RESID 19 (P): CB 31.950 31.950 32.134 -0.184 RESID 20 (S): N 103.400 103.400 111.393 -7.993 RESID 20 (S): HA 4.370 4.370 4.460 -0.090 RESID 20 (S): C 174.660 174.660 173.748 0.912 RESID 20 (S): CA 57.400 57.400 57.959 -0.559 RESID 20 (S): CB 63.370 63.370 63.231 0.139 RESID 20 (S): H 7.040 7.040 8.206 -1.166 RESID 21 (D): N 123.480 123.480 122.869 0.611 RESID 21 (D): HA 4.695 4.695 4.944 -0.249 RESID 21 (D): C 176.360 176.360 175.231 1.129 RESID 21 (D): CA 55.700 55.700 53.823 1.877 RESID 21 (D): CB 40.800 40.800 42.183 -1.383 RESID 21 (D): H 8.030 8.030 7.717 0.313 RESID 22 (T): N 108.800 108.800 110.784 -1.984 RESID 22 (T): HA 4.920 4.920 5.012 -0.092 RESID 22 (T): C 176.750 176.750 176.183 0.567 RESID 22 (T): CA 59.690 59.690 60.784 -1.094 RESID 22 (T): CB 71.200 71.200 70.730 0.470 RESID 22 (T): H 7.900 7.900 8.201 -0.301 RESID 23 (I): N 121.190 121.190 120.491 0.699 RESID 23 (I): HA 3.657 3.657 3.840 -0.183 RESID 23 (I): C 179.040 179.040 177.605 1.435 RESID 23 (I): CA 62.260 62.260 62.163 0.097 RESID 23 (I): CB 34.350 34.350 36.425 -2.075 RESID 23 (I): H 8.560 8.560 8.348 0.212 RESID 24 (E): N 120.830 120.830 120.857 -0.027 RESID 24 (E): HA 3.917 3.917 3.872 0.045 RESID 24 (E): C 178.640 178.640 178.305 0.335 RESID 24 (E): CA 60.220 60.220 59.945 0.275 RESID 24 (E): CB 28.280 28.280 29.381 -1.101 RESID 24 (E): H 9.760 9.760 8.019 1.741 RESID 25 (N): N 120.570 120.570 117.718 2.852 RESID 25 (N): HA 4.525 4.525 4.568 -0.043 RESID 25 (N): C 178.380 178.380 177.712 0.668 RESID 25 (N): CA 56.060 56.060 55.884 0.176 RESID 25 (N): CB 38.450 38.450 38.417 0.033 RESID 25 (N): H 7.920 7.920 7.677 0.243 RESID 26 (V): N 121.710 121.710 120.702 1.008 RESID 26 (V): HA 3.397 3.397 3.629 -0.232 RESID 26 (V): C 177.950 177.950 178.032 -0.082 RESID 26 (V): CA 67.660 67.660 66.488 1.172 RESID 26 (V): CB 30.840 30.840 31.000 -0.160 RESID 26 (V): H 8.070 8.070 7.579 0.491 RESID 27 (K): N 118.860 118.860 119.752 -0.892 RESID 27 (K): HA 4.580 4.580 4.154 0.426 RESID 27 (K): C 180.550 180.550 179.127 1.423 RESID 27 (K): CA 59.250 59.250 59.552 -0.302 RESID 27 (K): CB 33.730 33.730 32.179 1.551 RESID 27 (K): H 8.560 8.560 7.957 0.603 RESID 28 (A): N 123.440 123.440 122.402 1.038 RESID 28 (A): HA 4.160 4.160 4.133 0.027 RESID 28 (A): C 180.300 180.300 179.224 1.076 RESID 28 (A): CA 55.370 55.370 54.914 0.456 RESID 28 (A): CB 17.710 17.710 18.372 -0.662 RESID 28 (A): H 8.060 8.060 8.279 -0.219 RESID 29 (K): N 119.940 119.940 118.999 0.941 RESID 29 (K): HA 4.207 4.207 4.038 0.169 RESID 29 (K): C 180.320 180.320 179.137 1.183 RESID 29 (K): CA 59.650 59.650 59.553 0.097 RESID 29 (K): CB 33.290 33.290 32.294 0.996 RESID 29 (K): H 7.850 7.850 8.037 -0.187 RESID 30 (I): N 121.080 121.080 120.905 0.175 RESID 30 (I): HA 3.507 3.507 3.552 -0.045 RESID 30 (I): C 178.310 178.310 177.304 1.006 RESID 30 (I): CA 66.150 66.150 65.863 0.287 RESID 30 (I): CB 36.800 36.800 37.713 -0.913 RESID 30 (I): H 8.280 8.280 7.900 0.380 RESID 31 (Q): N 123.490 123.490 120.078 3.412 RESID 31 (Q): HA 3.829 3.829 3.988 -0.159 RESID 31 (Q): C 178.890 178.890 178.609 0.281 RESID 31 (Q): CA 60.000 60.000 59.419 0.581 RESID 31 (Q): CB 27.720 27.720 28.352 -0.632 RESID 31 (Q): H 8.580 8.580 8.025 0.555 RESID 32 (D): N 119.360 119.360 119.433 -0.073 RESID 32 (D): HA 4.354 4.354 4.420 -0.066 RESID 32 (D): C 177.250 177.250 177.789 -0.539 RESID 32 (D): CA 57.190 57.190 56.577 0.613 RESID 32 (D): CB 40.580 40.580 40.736 -0.156 RESID 32 (D): H 8.010 8.010 8.367 -0.357 RESID 33 (K): N 115.130 115.130 118.411 -3.281 RESID 33 (K): HA 4.337 4.337 4.241 0.096 RESID 33 (K): C 177.870 177.870 178.189 -0.319 RESID 33 (K): CA 58.050 58.050 58.373 -0.323 RESID 33 (K): CB 34.170 34.170 33.825 0.345 RESID 33 (K): H 7.430 7.430 7.478 -0.048 RESID 34 (E): N 113.870 113.870 114.276 -0.406 RESID 34 (E): HA 4.625 4.625 4.504 0.121 RESID 34 (E): C 177.840 177.840 176.027 1.813 RESID 34 (E): CA 55.170 55.170 55.729 -0.559 RESID 34 (E): CB 32.660 32.660 30.963 1.697 RESID 34 (E): H 8.740 8.740 8.154 0.586 RESID 35 (G): N 108.650 108.650 109.376 -0.726 RESID 35 (G): C 173.960 173.960 174.549 -0.589 RESID 35 (G): CA 46.080 46.080 46.090 -0.010 RESID 35 (G): H 8.530 8.530 8.378 0.152 RESID 36 (I): N 119.880 119.880 121.256 -1.376 RESID 36 (I): HA 4.445 4.445 4.323 0.122 RESID 36 (I): C 173.590 173.590 174.044 -0.454 RESID 36 (I): CA 57.750 57.750 56.567 1.183 RESID 36 (I): CB 40.580 40.580 37.125 3.455 RESID 36 (I): H 6.150 6.150 7.636 -1.486 RESID 37 (P): HA 4.634 4.634 4.603 0.031 RESID 37 (P): C 176.940 176.940 176.196 0.744 RESID 37 (P): CA 61.660 61.660 61.893 -0.233 RESID 37 (P): CB 31.850 31.850 31.409 0.441 RESID 38 (P): HA 4.117 4.117 4.089 0.028 RESID 38 (P): C 178.320 178.320 178.741 -0.421 RESID 38 (P): CA 66.260 66.260 65.828 0.432 RESID 38 (P): CB 32.890 32.890 31.909 0.981 RESID 39 (D): N 113.380 113.380 115.192 -1.812 RESID 39 (D): HA 4.430 4.430 4.315 0.115 RESID 39 (D): C 177.090 177.090 177.422 -0.332 RESID 39 (D): CA 55.640 55.640 56.964 -1.324 RESID 39 (D): CB 39.540 39.540 40.458 -0.918 RESID 39 (D): H 8.550 8.550 8.598 -0.048 RESID 40 (Q): N 116.780 116.780 115.714 1.066 RESID 40 (Q): HA 4.464 4.464 4.208 0.256 RESID 40 (Q): C 175.380 175.380 176.652 -1.272 RESID 40 (Q): CA 55.640 55.640 56.312 -0.672 RESID 40 (Q): CB 30.140 30.140 29.121 1.019 RESID 40 (Q): H 7.820 7.820 7.572 0.248 RESID 41 (Q): N 117.720 117.720 119.353 -1.633 RESID 41 (Q): HA 4.244 4.244 4.501 -0.257 RESID 41 (Q): C 176.300 176.300 174.885 1.415 RESID 41 (Q): CA 56.470 56.470 55.638 0.832 RESID 41 (Q): CB 31.650 31.650 29.906 1.744 RESID 41 (Q): H 7.480 7.480 7.983 -0.503 RESID 42 (R): N 122.680 122.680 124.296 -1.616 RESID 42 (R): HA 4.500 4.500 4.613 -0.113 RESID 42 (R): C 174.050 174.050 174.581 -0.531 RESID 42 (R): CA 55.050 55.050 55.000 0.050 RESID 42 (R): CB 31.750 31.750 32.369 -0.619 RESID 42 (R): H 8.530 8.530 8.688 -0.158 RESID 43 (L): N 124.040 124.040 126.101 -2.061 RESID 43 (L): C 175.290 175.290 175.563 -0.273 RESID 43 (L): CA 52.980 52.980 53.665 -0.685 RESID 43 (L): CB 45.790 45.790 44.188 1.602 RESID 43 (L): H 8.820 8.820 8.846 -0.026 RESID 44 (I): N 121.920 121.920 122.356 -0.436 RESID 44 (I): HA 4.992 4.992 5.195 -0.203 RESID 44 (I): C 176.060 176.060 174.298 1.762 RESID 44 (I): CA 58.980 58.980 59.975 -0.995 RESID 44 (I): CB 41.420 41.420 41.929 -0.510 RESID 44 (I): H 9.030 9.030 8.846 0.184 RESID 45 (F): N 125.390 125.390 127.189 -1.799 RESID 45 (F): HA 5.045 5.045 5.024 0.021 RESID 45 (F): C 174.470 174.470 174.169 0.301 RESID 45 (F): CA 57.020 57.020 56.686 0.334 RESID 45 (F): CB 43.760 43.760 42.851 0.909 RESID 45 (F): H 8.830 8.830 8.806 0.024 RESID 46 (A): N 132.200 132.200 130.303 1.897 RESID 46 (A): HA 3.690 3.690 3.661 0.029 RESID 46 (A): C 177.290 177.290 177.499 -0.209 RESID 46 (A): CA 52.540 52.540 52.387 0.153 RESID 46 (A): CB 16.570 16.570 16.288 0.282 RESID 46 (A): H 8.810 8.810 9.071 -0.261 RESID 47 (G): N 102.340 102.340 105.931 -3.591 RESID 47 (G): C 173.810 173.810 174.429 -0.619 RESID 47 (G): CA 45.350 45.350 44.926 0.423 RESID 47 (G): H 8.130 8.130 8.505 -0.375 RESID 48 (K): N 121.570 121.570 122.511 -0.941 RESID 48 (K): HA 4.622 4.622 4.462 0.160 RESID 48 (K): C 174.700 174.700 175.576 -0.876 RESID 48 (K): CA 54.550 54.550 55.727 -1.177 RESID 48 (K): CB 34.530 34.530 33.908 0.622 RESID 48 (K): H 7.980 7.980 7.643 0.337 RESID 49 (Q): N 122.410 122.410 124.199 -1.789 RESID 49 (Q): HA 4.560 4.560 4.589 -0.029 RESID 49 (Q): C 175.670 175.670 175.855 -0.185 RESID 49 (Q): CA 55.740 55.740 55.980 -0.240 RESID 49 (Q): CB 29.000 29.000 29.572 -0.572 RESID 49 (Q): H 8.600 8.600 8.519 0.081 RESID 50 (L): N 125.520 125.520 127.839 -2.319 RESID 50 (L): HA 4.090 4.090 4.298 -0.208 RESID 50 (L): C 176.660 176.660 176.552 0.108 RESID 50 (L): CA 54.240 54.240 54.711 -0.471 RESID 50 (L): CB 41.570 41.570 42.399 -0.829 RESID 50 (L): H 8.530 8.530 8.914 -0.384 RESID 51 (E): N 122.940 122.940 121.531 1.409 RESID 51 (E): HA 4.488 4.488 4.696 -0.208 RESID 51 (E): C 175.870 175.870 176.591 -0.721 RESID 51 (E): CA 55.960 55.960 54.803 1.157 RESID 51 (E): CB 31.570 31.570 32.181 -0.611 RESID 51 (E): H 8.400 8.400 8.894 -0.494 RESID 52 (D): N 120.030 120.030 126.214 -6.184 RESID 52 (D): HA 4.359 4.359 4.320 0.039 RESID 52 (D): C 177.330 177.330 177.499 -0.169 RESID 52 (D): CA 56.960 56.960 57.464 -0.504 RESID 52 (D): CB 40.850 40.850 40.774 0.076 RESID 52 (D): H 8.160 8.160 8.836 -0.676 RESID 53 (G): N 106.660 106.660 105.301 1.359 RESID 53 (G): C 174.870 174.870 174.419 0.451 RESID 53 (G): CA 45.170 45.170 44.630 0.540 RESID 53 (G): H 9.390 9.390 8.420 0.970 RESID 54 (R): N 119.050 119.050 122.000 -2.950 RESID 54 (R): HA 4.695 4.695 4.479 0.216 RESID 54 (R): C 175.350 175.350 175.933 -0.583 RESID 54 (R): CA 54.390 54.390 54.995 -0.605 RESID 54 (R): CB 32.650 32.650 31.061 1.589 RESID 54 (R): H 7.460 7.460 7.912 -0.452 RESID 55 (T): N 108.400 108.400 113.791 -5.391 RESID 55 (T): HA 5.240 5.240 4.791 0.449 RESID 55 (T): C 176.560 176.560 175.681 0.879 RESID 55 (T): CA 59.690 59.690 61.758 -2.068 RESID 55 (T): CB 72.260 72.260 70.109 2.151 RESID 55 (T): H 8.730 8.730 8.083 0.647 RESID 56 (L): N 117.920 117.920 120.535 -2.615 RESID 56 (L): HA 4.060 4.060 4.248 -0.188 RESID 56 (L): C 180.810 180.810 178.922 1.888 RESID 56 (L): CA 58.710 58.710 57.949 0.761 RESID 56 (L): CB 40.370 40.370 41.586 -1.216 RESID 56 (L): H 8.140 8.140 8.271 -0.131 RESID 57 (S): N 113.330 113.330 114.959 -1.629 RESID 57 (S): HA 4.370 4.370 4.124 0.246 RESID 57 (S): C 178.310 178.310 176.934 1.376 RESID 57 (S): CA 61.080 61.080 61.595 -0.515 RESID 57 (S): CB 62.530 62.530 62.573 -0.043 RESID 57 (S): H 8.470 8.470 8.585 -0.115 RESID 58 (D): N 124.190 124.190 121.292 2.898 RESID 58 (D): HA 4.296 4.296 4.423 -0.127 RESID 58 (D): C 177.400 177.400 176.391 1.009 RESID 58 (D): CA 57.180 57.180 55.797 1.383 RESID 58 (D): CB 40.100 40.100 40.612 -0.512 RESID 58 (D): H 7.930 7.930 7.864 0.066 RESID 59 (Y): N 115.510 115.510 116.068 -0.558 RESID 59 (Y): HA 4.670 4.670 4.568 0.102 RESID 59 (Y): C 174.700 174.700 175.276 -0.576 RESID 59 (Y): CA 58.250 58.250 58.070 0.180 RESID 59 (Y): CB 40.070 40.070 38.392 1.678 RESID 59 (Y): H 7.250 7.250 7.244 0.006 RESID 60 (N): N 115.900 115.900 117.111 -1.211 RESID 60 (N): HA 4.355 4.355 4.365 -0.010 RESID 60 (N): C 174.340 174.340 174.556 -0.216 RESID 60 (N): CA 54.120 54.120 54.677 -0.557 RESID 60 (N): CB 37.410 37.410 36.962 0.448 RESID 60 (N): H 8.150 8.150 7.992 0.158 RESID 61 (I): N 118.600 118.600 119.594 -0.994 RESID 61 (I): HA 3.393 3.393 3.775 -0.382 RESID 61 (I): C 174.610 174.610 175.380 -0.770 RESID 61 (I): CA 62.420 62.420 61.835 0.585 RESID 61 (I): CB 36.740 36.740 37.796 -1.056 RESID 61 (I): H 7.250 7.250 7.768 -0.518 RESID 62 (Q): N 124.740 124.740 124.991 -0.251 RESID 62 (Q): HA 4.506 4.506 4.798 -0.292 RESID 62 (Q): C 175.970 175.970 175.679 0.291 RESID 62 (Q): CA 53.660 53.660 53.689 -0.029 RESID 62 (Q): CB 31.650 31.650 32.870 -1.220 RESID 62 (Q): H 7.610 7.610 7.929 -0.319 RESID 63 (K): N 120.300 120.300 120.664 -0.364 RESID 63 (K): HA 4.001 4.001 4.245 -0.244 RESID 63 (K): C 175.810 175.810 177.039 -1.229 RESID 63 (K): CA 57.790 57.790 57.593 0.197 RESID 63 (K): CB 32.650 32.650 32.392 0.258 RESID 63 (K): H 8.490 8.490 8.656 -0.166 RESID 64 (E): N 113.950 113.950 119.490 -5.540 RESID 64 (E): HA 3.465 3.465 3.852 -0.387 RESID 64 (E): C 175.250 175.250 176.408 -1.158 RESID 64 (E): CA 57.890 57.890 57.913 -0.023 RESID 64 (E): CB 25.900 25.900 28.717 -2.817 RESID 64 (E): H 9.280 9.280 8.942 0.338 RESID 65 (S): N 114.730 114.730 115.737 -1.007 RESID 65 (S): HA 4.640 4.640 4.474 0.166 RESID 65 (S): C 172.160 172.160 174.118 -1.958 RESID 65 (S): CA 60.890 60.890 60.589 0.301 RESID 65 (S): CB 64.910 64.910 64.373 0.537 RESID 65 (S): H 7.670 7.670 7.392 0.278 RESID 66 (T): N 117.110 117.110 119.160 -2.050 RESID 66 (T): HA 5.270 5.270 5.419 -0.149 RESID 66 (T): C 173.950 173.950 174.019 -0.069 RESID 66 (T): CA 62.340 62.340 62.054 0.286 RESID 66 (T): CB 70.080 70.080 70.879 -0.799 RESID 66 (T): H 8.730 8.730 8.501 0.229 RESID 67 (L): N 127.110 127.110 127.318 -0.208 RESID 67 (L): HA 5.060 5.060 5.074 -0.014 RESID 67 (L): C 175.770 175.770 175.068 0.702 RESID 67 (L): CA 53.900 53.900 53.700 0.200 RESID 67 (L): CB 44.260 44.260 44.805 -0.545 RESID 67 (L): H 9.410 9.410 9.278 0.132 RESID 68 (H): N 118.380 118.380 122.277 -3.897 RESID 68 (H): HA 5.240 5.240 5.407 -0.167 RESID 68 (H): C 173.150 173.150 174.121 -0.971 RESID 68 (H): CA 55.000 55.000 54.510 0.490 RESID 68 (H): CB 30.530 30.530 32.335 -1.805 RESID 68 (H): H 9.230 9.230 9.250 -0.020 RESID 69 (L): N 124.460 124.460 128.935 -4.475 RESID 69 (L): HA 5.190 5.190 5.289 -0.099 RESID 69 (L): C 175.270 175.270 174.740 0.530 RESID 69 (L): CA 53.890 53.890 53.467 0.423 RESID 69 (L): CB 44.380 44.380 44.420 -0.040 RESID 69 (L): H 8.340 8.340 8.645 -0.305 RESID 70 (V): N 126.940 126.940 125.343 1.597 RESID 70 (V): HA 4.350 4.350 4.340 0.010 RESID 70 (V): C 174.000 174.000 174.303 -0.303 RESID 70 (V): CA 60.800 60.800 61.287 -0.487 RESID 70 (V): CB 34.910 34.910 36.052 -1.142 RESID 70 (V): H 9.200 9.200 8.821 0.379 RESID 71 (L): N 123.130 123.130 124.127 -0.997 RESID 71 (L): HA 5.060 5.060 5.205 -0.145 RESID 71 (L): C 177.830 177.830 177.207 0.623 RESID 71 (L): CA 53.940 53.940 53.128 0.812 RESID 71 (L): CB 42.850 42.850 43.379 -0.529 RESID 71 (L): H 8.120 8.120 8.355 -0.235 RESID 72 (R): N 123.490 123.490 122.195 1.295 RESID 72 (R): HA 4.301 4.301 4.490 -0.189 RESID 72 (R): C 175.350 175.350 174.815 0.535 RESID 72 (R): CA 55.610 55.610 56.250 -0.640 RESID 72 (R): CB 31.350 31.350 30.294 1.056 RESID 72 (R): H 8.580 8.580 8.181 0.399 N HA C CA CB H RESID 3 (I): -1.021 -0.330 -0.755 -0.035 0.182 -0.317 RESID 4 (F): -2.154 0.183 0.141 -0.515 0.077 -0.257 RESID 5 (V): -3.786 -0.070 -1.014 -0.452 2.227 0.039 RESID 6 (K): -1.403 0.342 0.557 -1.365 1.127 -0.515 RESID 7 (T): 1.137 0.075 1.204 1.179 -1.013 0.168 RESID 8 (L): 1.320 -0.015 0.872 0.466 0.334 0.136 RESID 9 (T): -1.661 0.107 -0.047 -0.495 -0.080 0.029 RESID 10 (G): -2.418 ----- 0.337 0.665 ----- -0.161 RESID 11 (K): 2.433 -0.443 0.690 2.418 -1.549 -0.530 RESID 12 (T): 0.475 0.279 -0.868 -0.305 0.568 0.202 RESID 13 (I): 4.342 -0.170 -0.382 0.640 0.722 0.316 RESID 14 (T): 3.653 0.257 0.055 0.764 0.646 0.150 RESID 15 (L): -0.477 -0.012 0.569 -1.099 0.524 0.371 RESID 16 (E): -0.235 -0.180 0.341 -0.360 -1.950 -0.427 RESID 17 (V): -2.253 0.264 -0.759 -0.446 1.551 0.647 RESID 18 (E): -0.228 0.233 0.956 0.263 -0.497 0.305 RESID 19 (P): ----- -0.230 -2.117 0.492 -0.184 ----- RESID 20 (S): -7.993 -0.090 0.912 -0.559 0.139 -1.166 RESID 21 (D): 0.611 -0.249 1.129 1.877 -1.383 0.313 RESID 22 (T): -1.984 -0.092 0.567 -1.094 0.470 -0.301 RESID 23 (I): 0.699 -0.183 1.435 0.097 -2.075 0.212 RESID 24 (E): -0.027 0.045 0.335 0.275 -1.101 1.741 RESID 25 (N): 2.852 -0.043 0.668 0.176 0.033 0.243 RESID 26 (V): 1.008 -0.232 -0.082 1.172 -0.160 0.491 RESID 27 (K): -0.892 0.426 1.423 -0.302 1.551 0.603 RESID 28 (A): 1.038 0.027 1.076 0.456 -0.662 -0.219 RESID 29 (K): 0.941 0.169 1.183 0.097 0.996 -0.187 RESID 30 (I): 0.175 -0.045 1.006 0.287 -0.913 0.380 RESID 31 (Q): 3.412 -0.159 0.281 0.581 -0.632 0.555 RESID 32 (D): -0.073 -0.066 -0.539 0.613 -0.156 -0.357 RESID 33 (K): -3.281 0.096 -0.319 -0.323 0.345 -0.048 RESID 34 (E): -0.406 0.121 1.813 -0.559 1.697 0.586 RESID 35 (G): -0.726 ----- -0.589 -0.010 ----- 0.152 RESID 36 (I): -1.376 0.122 -0.454 1.183 3.455 -1.486 RESID 37 (P): ----- 0.031 0.744 -0.233 0.441 ----- RESID 38 (P): ----- 0.028 -0.421 0.432 0.981 ----- RESID 39 (D): -1.812 0.115 -0.332 -1.324 -0.918 -0.048 RESID 40 (Q): 1.066 0.256 -1.272 -0.672 1.019 0.248 RESID 41 (Q): -1.633 -0.257 1.415 0.832 1.744 -0.503 RESID 42 (R): -1.616 -0.113 -0.531 0.050 -0.619 -0.158 RESID 43 (L): -2.061 ----- -0.273 -0.685 1.602 -0.026 RESID 44 (I): -0.436 -0.203 1.762 -0.995 -0.510 0.184 RESID 45 (F): -1.799 0.021 0.301 0.334 0.909 0.024 RESID 46 (A): 1.897 0.029 -0.209 0.153 0.282 -0.261 RESID 47 (G): -3.591 ----- -0.619 0.423 ----- -0.375 RESID 48 (K): -0.941 0.160 -0.876 -1.177 0.622 0.337 RESID 49 (Q): -1.789 -0.029 -0.185 -0.240 -0.572 0.081 RESID 50 (L): -2.319 -0.208 0.108 -0.471 -0.829 -0.384 RESID 51 (E): 1.409 -0.208 -0.721 1.157 -0.611 -0.494 RESID 52 (D): -6.184 0.039 -0.169 -0.504 0.076 -0.676 RESID 53 (G): 1.359 ----- 0.451 0.540 ----- 0.970 RESID 54 (R): -2.950 0.216 -0.583 -0.605 1.589 -0.452 RESID 55 (T): -5.391 0.449 0.879 -2.068 2.151 0.647 RESID 56 (L): -2.615 -0.188 1.888 0.761 -1.216 -0.131 RESID 57 (S): -1.629 0.246 1.376 -0.515 -0.043 -0.115 RESID 58 (D): 2.898 -0.127 1.009 1.383 -0.512 0.066 RESID 59 (Y): -0.558 0.102 -0.576 0.180 1.678 0.006 RESID 60 (N): -1.211 -0.010 -0.216 -0.557 0.448 0.158 RESID 61 (I): -0.994 -0.382 -0.770 0.585 -1.056 -0.518 RESID 62 (Q): -0.251 -0.292 0.291 -0.029 -1.220 -0.319 RESID 63 (K): -0.364 -0.244 -1.229 0.197 0.258 -0.166 RESID 64 (E): -5.540 -0.387 -1.158 -0.023 -2.817 0.338 RESID 65 (S): -1.007 0.166 -1.958 0.301 0.537 0.278 RESID 66 (T): -2.050 -0.149 -0.069 0.286 -0.799 0.229 RESID 67 (L): -0.208 -0.014 0.702 0.200 -0.545 0.132 RESID 68 (H): -3.897 -0.167 -0.971 0.490 -1.805 -0.020 RESID 69 (L): -4.475 -0.099 0.530 0.423 -0.040 -0.305 RESID 70 (V): 1.597 0.010 -0.303 -0.487 -1.142 0.379 RESID 71 (L): -0.997 -0.145 0.623 0.812 -0.529 -0.235 RESID 72 (R): 1.295 -0.189 0.535 -0.640 1.056 0.399 DATA CS_STAT_INFO N RMS: 2.471 ppm Count: 68 Average Difference: 0.760 +/- 2.368 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 74 Average Difference: -0.011 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 71 Average Difference: -0.142 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 0.766 ppm Count: 71 Average Difference: -0.066 +/- 0.769 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 67 Average Difference: -0.036 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 68 Average Difference: -0.023 +/- 0.472 ppm ############################################################################ For conformer 221: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.358 2.862 RESID 2 (Q): HA 5.249 5.249 5.036 0.213 RESID 2 (Q): C 175.920 175.920 176.048 -0.128 RESID 2 (Q): CA 55.080 55.080 55.815 -0.735 RESID 2 (Q): CB 30.760 30.760 29.630 1.130 RESID 2 (Q): H 8.900 8.900 8.390 0.510 RESID 3 (I): N 115.340 115.340 115.880 -0.540 RESID 3 (I): HA 4.213 4.213 4.196 0.017 RESID 3 (I): C 172.450 172.450 173.856 -1.406 RESID 3 (I): CA 59.570 59.570 59.662 -0.092 RESID 3 (I): CB 42.210 42.210 41.712 0.498 RESID 3 (I): H 8.320 8.320 8.610 -0.289 RESID 4 (F): N 118.110 118.110 119.163 -1.053 RESID 4 (F): HA 5.630 5.630 5.529 0.101 RESID 4 (F): C 175.320 175.320 175.542 -0.222 RESID 4 (F): CA 55.210 55.210 55.453 -0.243 RESID 4 (F): CB 41.480 41.480 41.196 0.284 RESID 4 (F): H 8.610 8.610 8.455 0.155 RESID 5 (V): N 121.000 121.000 121.851 -0.851 RESID 5 (V): HA 4.725 4.725 4.844 -0.119 RESID 5 (V): C 174.870 174.870 174.188 0.682 RESID 5 (V): CA 60.620 60.620 61.391 -0.771 RESID 5 (V): CB 34.230 34.230 34.840 -0.610 RESID 5 (V): H 9.300 9.300 9.400 -0.100 RESID 6 (K): N 127.520 127.520 128.531 -1.011 RESID 6 (K): HA 5.367 5.367 5.252 0.115 RESID 6 (K): C 177.140 177.140 175.548 1.592 RESID 6 (K): CA 54.520 54.520 54.091 0.429 RESID 6 (K): CB 35.050 35.050 35.889 -0.840 RESID 6 (K): H 8.820 8.820 9.233 -0.413 RESID 7 (T): N 115.400 115.400 117.400 -2.000 RESID 7 (T): HA 4.970 4.970 4.936 0.034 RESID 7 (T): C 176.910 176.910 175.974 0.936 RESID 7 (T): CA 60.470 60.470 60.165 0.305 RESID 7 (T): CB 70.630 70.630 70.792 -0.162 RESID 7 (T): H 8.730 8.730 8.870 -0.140 RESID 8 (L): N 121.330 121.330 121.913 -0.583 RESID 8 (L): HA 4.310 4.310 4.404 -0.094 RESID 8 (L): C 178.800 178.800 177.324 1.476 RESID 8 (L): CA 57.580 57.580 57.019 0.561 RESID 8 (L): CB 41.970 41.970 42.384 -0.414 RESID 8 (L): H 9.100 9.100 8.591 0.509 RESID 9 (T): N 105.590 105.590 109.305 -3.715 RESID 9 (T): HA 4.428 4.428 4.389 0.039 RESID 9 (T): C 175.520 175.520 175.337 0.183 RESID 9 (T): CA 61.400 61.400 61.502 -0.102 RESID 9 (T): CB 69.140 69.140 69.317 -0.177 RESID 9 (T): H 7.630 7.630 7.451 0.179 RESID 10 (G): N 108.890 108.890 110.887 -1.997 RESID 10 (G): C 174.070 174.070 174.079 -0.009 RESID 10 (G): CA 45.460 45.460 45.186 0.274 RESID 10 (G): H 7.810 7.810 7.752 0.058 RESID 11 (K): N 121.600 121.600 121.739 -0.139 RESID 11 (K): HA 4.361 4.361 4.499 -0.138 RESID 11 (K): C 175.940 175.940 175.207 0.733 RESID 11 (K): CA 56.280 56.280 55.709 0.571 RESID 11 (K): CB 33.200 33.200 33.998 -0.798 RESID 11 (K): H 7.280 7.280 7.847 -0.567 RESID 12 (T): N 120.440 120.440 118.465 1.975 RESID 12 (T): HA 5.046 5.046 5.298 -0.252 RESID 12 (T): C 174.320 174.320 174.354 -0.034 RESID 12 (T): CA 62.390 62.390 61.316 1.074 RESID 12 (T): CB 69.910 69.910 70.268 -0.358 RESID 12 (T): H 8.650 8.650 8.329 0.321 RESID 13 (I): N 127.110 127.110 123.475 3.635 RESID 13 (I): HA 4.544 4.544 4.685 -0.141 RESID 13 (I): C 175.220 175.220 174.818 0.402 RESID 13 (I): CA 59.980 59.980 59.145 0.835 RESID 13 (I): CB 40.950 40.950 41.122 -0.172 RESID 13 (I): H 9.450 9.450 9.189 0.261 RESID 14 (T): N 121.520 121.520 121.161 0.359 RESID 14 (T): HA 4.964 4.964 5.268 -0.304 RESID 14 (T): C 173.790 173.790 173.986 -0.196 RESID 14 (T): CA 61.940 61.940 62.269 -0.329 RESID 14 (T): CB 69.650 69.650 69.960 -0.310 RESID 14 (T): H 8.710 8.710 8.483 0.227 RESID 15 (L): N 124.800 124.800 127.831 -3.031 RESID 15 (L): HA 4.780 4.780 4.731 0.049 RESID 15 (L): C 174.670 174.670 174.983 -0.313 RESID 15 (L): CA 52.830 52.830 54.065 -1.235 RESID 15 (L): CB 47.070 47.070 46.003 1.067 RESID 15 (L): H 8.710 8.710 9.047 -0.337 RESID 16 (E): N 122.160 122.160 123.078 -0.918 RESID 16 (E): HA 4.917 4.917 5.433 -0.516 RESID 16 (E): C 175.860 175.860 176.261 -0.401 RESID 16 (E): CA 54.820 54.820 55.480 -0.660 RESID 16 (E): CB 29.450 29.450 30.423 -0.973 RESID 16 (E): H 8.140 8.140 8.659 -0.519 RESID 17 (V): N 117.210 117.210 118.616 -1.406 RESID 17 (V): HA 4.714 4.714 4.993 -0.279 RESID 17 (V): C 174.160 174.160 174.677 -0.517 RESID 17 (V): CA 58.430 58.430 58.938 -0.508 RESID 17 (V): CB 36.400 36.400 36.034 0.366 RESID 17 (V): H 8.900 8.900 8.898 0.002 RESID 18 (E): N 118.990 118.990 119.345 -0.355 RESID 18 (E): HA 5.079 5.079 4.797 0.282 RESID 18 (E): C 176.160 176.160 174.901 1.259 RESID 18 (E): CA 52.720 52.720 52.729 -0.009 RESID 18 (E): CB 30.310 30.310 31.281 -0.971 RESID 18 (E): H 8.640 8.640 9.031 -0.391 RESID 19 (P): HA 4.141 4.141 4.251 -0.110 RESID 19 (P): C 175.310 175.310 177.494 -2.184 RESID 19 (P): CA 65.470 65.470 65.168 0.302 RESID 19 (P): CB 31.950 31.950 31.871 0.079 RESID 20 (S): N 103.400 103.400 109.386 -5.986 RESID 20 (S): HA 4.370 4.370 4.370 0.000 RESID 20 (S): C 174.660 174.660 174.405 0.255 RESID 20 (S): CA 57.400 57.400 57.865 -0.465 RESID 20 (S): CB 63.370 63.370 63.479 -0.109 RESID 20 (S): H 7.040 7.040 7.961 -0.921 RESID 21 (D): N 123.480 123.480 125.024 -1.544 RESID 21 (D): HA 4.695 4.695 4.799 -0.104 RESID 21 (D): C 176.360 176.360 175.949 0.411 RESID 21 (D): CA 55.700 55.700 55.256 0.444 RESID 21 (D): CB 40.800 40.800 41.662 -0.862 RESID 21 (D): H 8.030 8.030 7.755 0.275 RESID 22 (T): N 108.800 108.800 112.555 -3.755 RESID 22 (T): HA 4.920 4.920 4.835 0.085 RESID 22 (T): C 176.750 176.750 176.240 0.510 RESID 22 (T): CA 59.690 59.690 61.093 -1.403 RESID 22 (T): CB 71.200 71.200 70.541 0.659 RESID 22 (T): H 7.900 7.900 8.221 -0.321 RESID 23 (I): N 121.190 121.190 122.545 -1.355 RESID 23 (I): HA 3.657 3.657 3.765 -0.108 RESID 23 (I): C 179.040 179.040 177.613 1.427 RESID 23 (I): CA 62.260 62.260 63.034 -0.774 RESID 23 (I): CB 34.350 34.350 36.258 -1.908 RESID 23 (I): H 8.560 8.560 8.892 -0.332 RESID 24 (E): N 120.830 120.830 120.873 -0.043 RESID 24 (E): HA 3.917 3.917 3.858 0.059 RESID 24 (E): C 178.640 178.640 178.395 0.245 RESID 24 (E): CA 60.220 60.220 60.152 0.068 RESID 24 (E): CB 28.280 28.280 29.523 -1.243 RESID 24 (E): H 9.760 9.760 8.722 1.038 RESID 25 (N): N 120.570 120.570 118.032 2.538 RESID 25 (N): HA 4.525 4.525 4.478 0.047 RESID 25 (N): C 178.380 178.380 177.887 0.493 RESID 25 (N): CA 56.060 56.060 56.204 -0.144 RESID 25 (N): CB 38.450 38.450 38.594 -0.144 RESID 25 (N): H 7.920 7.920 7.537 0.383 RESID 26 (V): N 121.710 121.710 120.538 1.172 RESID 26 (V): HA 3.397 3.397 3.574 -0.177 RESID 26 (V): C 177.950 177.950 177.938 0.012 RESID 26 (V): CA 67.660 67.660 66.978 0.682 RESID 26 (V): CB 30.840 30.840 31.622 -0.782 RESID 26 (V): H 8.070 8.070 8.076 -0.006 RESID 27 (K): N 118.860 118.860 119.377 -0.517 RESID 27 (K): HA 4.580 4.580 4.289 0.291 RESID 27 (K): C 180.550 180.550 179.000 1.550 RESID 27 (K): CA 59.250 59.250 59.243 0.007 RESID 27 (K): CB 33.730 33.730 32.476 1.254 RESID 27 (K): H 8.560 8.560 8.308 0.252 RESID 28 (A): N 123.440 123.440 122.802 0.638 RESID 28 (A): HA 4.160 4.160 4.149 0.011 RESID 28 (A): C 180.300 180.300 179.181 1.119 RESID 28 (A): CA 55.370 55.370 54.954 0.416 RESID 28 (A): CB 17.710 17.710 18.386 -0.676 RESID 28 (A): H 8.060 8.060 7.848 0.212 RESID 29 (K): N 119.940 119.940 118.960 0.980 RESID 29 (K): HA 4.207 4.207 4.034 0.173 RESID 29 (K): C 180.320 180.320 179.102 1.218 RESID 29 (K): CA 59.650 59.650 59.385 0.265 RESID 29 (K): CB 33.290 33.290 32.351 0.939 RESID 29 (K): H 7.850 7.850 7.786 0.064 RESID 30 (I): N 121.080 121.080 120.235 0.845 RESID 30 (I): HA 3.507 3.507 3.627 -0.120 RESID 30 (I): C 178.310 178.310 177.252 1.058 RESID 30 (I): CA 66.150 66.150 65.508 0.642 RESID 30 (I): CB 36.800 36.800 37.874 -1.074 RESID 30 (I): H 8.280 8.280 7.713 0.567 RESID 31 (Q): N 123.490 123.490 120.607 2.883 RESID 31 (Q): HA 3.829 3.829 4.145 -0.316 RESID 31 (Q): C 178.890 178.890 178.408 0.482 RESID 31 (Q): CA 60.000 60.000 59.153 0.847 RESID 31 (Q): CB 27.720 27.720 28.521 -0.801 RESID 31 (Q): H 8.580 8.580 8.083 0.497 RESID 32 (D): N 119.360 119.360 119.779 -0.419 RESID 32 (D): HA 4.354 4.354 4.380 -0.026 RESID 32 (D): C 177.250 177.250 177.536 -0.286 RESID 32 (D): CA 57.190 57.190 57.048 0.142 RESID 32 (D): CB 40.580 40.580 40.880 -0.300 RESID 32 (D): H 8.010 8.010 8.064 -0.054 RESID 33 (K): N 115.130 115.130 117.577 -2.447 RESID 33 (K): HA 4.337 4.337 4.238 0.099 RESID 33 (K): C 177.870 177.870 177.782 0.088 RESID 33 (K): CA 58.050 58.050 57.864 0.186 RESID 33 (K): CB 34.170 34.170 32.503 1.667 RESID 33 (K): H 7.430 7.430 7.725 -0.295 RESID 34 (E): N 113.870 113.870 115.323 -1.453 RESID 34 (E): HA 4.625 4.625 4.476 0.149 RESID 34 (E): C 177.840 177.840 177.519 0.321 RESID 34 (E): CA 55.170 55.170 55.967 -0.797 RESID 34 (E): CB 32.660 32.660 30.430 2.230 RESID 34 (E): H 8.740 8.740 7.983 0.757 RESID 35 (G): N 108.650 108.650 108.364 0.286 RESID 35 (G): C 173.960 173.960 174.136 -0.176 RESID 35 (G): CA 46.080 46.080 45.784 0.296 RESID 35 (G): H 8.530 8.530 8.395 0.135 RESID 36 (I): N 119.880 119.880 121.442 -1.562 RESID 36 (I): HA 4.445 4.445 4.487 -0.042 RESID 36 (I): C 173.590 173.590 174.173 -0.583 RESID 36 (I): CA 57.750 57.750 56.292 1.458 RESID 36 (I): CB 40.580 40.580 37.433 3.147 RESID 36 (I): H 6.150 6.150 7.709 -1.559 RESID 37 (P): HA 4.634 4.634 4.638 -0.004 RESID 37 (P): C 176.940 176.940 176.600 0.340 RESID 37 (P): CA 61.660 61.660 62.188 -0.528 RESID 37 (P): CB 31.850 31.850 31.272 0.578 RESID 38 (P): HA 4.117 4.117 4.261 -0.144 RESID 38 (P): C 178.320 178.320 178.325 -0.005 RESID 38 (P): CA 66.260 66.260 65.562 0.698 RESID 38 (P): CB 32.890 32.890 31.933 0.957 RESID 39 (D): N 113.380 113.380 118.284 -4.904 RESID 39 (D): HA 4.430 4.430 4.411 0.019 RESID 39 (D): C 177.090 177.090 178.035 -0.945 RESID 39 (D): CA 55.640 55.640 56.840 -1.200 RESID 39 (D): CB 39.540 39.540 40.554 -1.014 RESID 39 (D): H 8.550 8.550 8.677 -0.127 RESID 40 (Q): N 116.780 116.780 117.718 -0.938 RESID 40 (Q): HA 4.464 4.464 4.156 0.308 RESID 40 (Q): C 175.380 175.380 176.968 -1.588 RESID 40 (Q): CA 55.640 55.640 57.475 -1.835 RESID 40 (Q): CB 30.140 30.140 29.485 0.655 RESID 40 (Q): H 7.820 7.820 7.956 -0.136 RESID 41 (Q): N 117.720 117.720 118.705 -0.985 RESID 41 (Q): HA 4.244 4.244 4.584 -0.340 RESID 41 (Q): C 176.300 176.300 175.498 0.802 RESID 41 (Q): CA 56.470 56.470 55.890 0.580 RESID 41 (Q): CB 31.650 31.650 28.924 2.726 RESID 41 (Q): H 7.480 7.480 7.305 0.175 RESID 42 (R): N 122.680 122.680 125.519 -2.839 RESID 42 (R): HA 4.500 4.500 4.574 -0.074 RESID 42 (R): C 174.050 174.050 174.528 -0.478 RESID 42 (R): CA 55.050 55.050 53.891 1.159 RESID 42 (R): CB 31.750 31.750 30.904 0.846 RESID 42 (R): H 8.530 8.530 8.324 0.206 RESID 43 (L): N 124.040 124.040 126.632 -2.592 RESID 43 (L): C 175.290 175.290 175.993 -0.703 RESID 43 (L): CA 52.980 52.980 53.837 -0.858 RESID 43 (L): CB 45.790 45.790 43.655 2.135 RESID 43 (L): H 8.820 8.820 8.792 0.028 RESID 44 (I): N 121.920 121.920 122.211 -0.291 RESID 44 (I): HA 4.992 4.992 5.000 -0.008 RESID 44 (I): C 176.060 176.060 174.720 1.340 RESID 44 (I): CA 58.980 58.980 57.836 1.145 RESID 44 (I): CB 41.420 41.420 39.570 1.850 RESID 44 (I): H 9.030 9.030 9.118 -0.088 RESID 45 (F): N 125.390 125.390 127.178 -1.788 RESID 45 (F): HA 5.045 5.045 4.910 0.135 RESID 45 (F): C 174.470 174.470 175.422 -0.952 RESID 45 (F): CA 57.020 57.020 55.420 1.599 RESID 45 (F): CB 43.760 43.760 41.627 2.133 RESID 45 (F): H 8.830 8.830 8.843 -0.013 RESID 46 (A): N 132.200 132.200 130.779 1.421 RESID 46 (A): HA 3.690 3.690 3.680 0.010 RESID 46 (A): C 177.290 177.290 177.351 -0.061 RESID 46 (A): CA 52.540 52.540 52.761 -0.221 RESID 46 (A): CB 16.570 16.570 16.211 0.359 RESID 46 (A): H 8.810 8.810 9.124 -0.314 RESID 47 (G): N 102.340 102.340 103.174 -0.834 RESID 47 (G): C 173.810 173.810 173.963 -0.153 RESID 47 (G): CA 45.350 45.350 44.630 0.720 RESID 47 (G): H 8.130 8.130 8.328 -0.198 RESID 48 (K): N 121.570 121.570 121.927 -0.357 RESID 48 (K): HA 4.622 4.622 4.624 -0.002 RESID 48 (K): C 174.700 174.700 175.286 -0.586 RESID 48 (K): CA 54.550 54.550 54.930 -0.380 RESID 48 (K): CB 34.530 34.530 34.301 0.229 RESID 48 (K): H 7.980 7.980 8.017 -0.037 RESID 49 (Q): N 122.410 122.410 124.474 -2.064 RESID 49 (Q): HA 4.560 4.560 4.636 -0.076 RESID 49 (Q): C 175.670 175.670 175.769 -0.099 RESID 49 (Q): CA 55.740 55.740 55.801 -0.061 RESID 49 (Q): CB 29.000 29.000 29.556 -0.556 RESID 49 (Q): H 8.600 8.600 8.572 0.028 RESID 50 (L): N 125.520 125.520 127.089 -1.569 RESID 50 (L): HA 4.090 4.090 4.190 -0.100 RESID 50 (L): C 176.660 176.660 176.612 0.048 RESID 50 (L): CA 54.240 54.240 54.209 0.031 RESID 50 (L): CB 41.570 41.570 42.147 -0.577 RESID 50 (L): H 8.530 8.530 8.050 0.480 RESID 51 (E): N 122.940 122.940 123.674 -0.734 RESID 51 (E): HA 4.488 4.488 4.514 -0.026 RESID 51 (E): C 175.870 175.870 176.997 -1.127 RESID 51 (E): CA 55.960 55.960 55.636 0.324 RESID 51 (E): CB 31.570 31.570 31.038 0.532 RESID 51 (E): H 8.400 8.400 8.630 -0.230 RESID 52 (D): N 120.030 120.030 123.965 -3.935 RESID 52 (D): HA 4.359 4.359 4.433 -0.074 RESID 52 (D): C 177.330 177.330 177.363 -0.033 RESID 52 (D): CA 56.960 56.960 57.235 -0.275 RESID 52 (D): CB 40.850 40.850 41.098 -0.248 RESID 52 (D): H 8.160 8.160 8.822 -0.662 RESID 53 (G): N 106.660 106.660 105.397 1.263 RESID 53 (G): C 174.870 174.870 173.971 0.899 RESID 53 (G): CA 45.170 45.170 44.643 0.527 RESID 53 (G): H 9.390 9.390 8.473 0.917 RESID 54 (R): N 119.050 119.050 120.916 -1.866 RESID 54 (R): HA 4.695 4.695 4.735 -0.040 RESID 54 (R): C 175.350 175.350 175.571 -0.221 RESID 54 (R): CA 54.390 54.390 54.448 -0.058 RESID 54 (R): CB 32.650 32.650 33.278 -0.628 RESID 54 (R): H 7.460 7.460 7.484 -0.024 RESID 55 (T): N 108.400 108.400 111.629 -3.229 RESID 55 (T): HA 5.240 5.240 5.045 0.195 RESID 55 (T): C 176.560 176.560 176.144 0.416 RESID 55 (T): CA 59.690 59.690 60.480 -0.790 RESID 55 (T): CB 72.260 72.260 71.046 1.214 RESID 55 (T): H 8.730 8.730 9.071 -0.341 RESID 56 (L): N 117.920 117.920 122.338 -4.418 RESID 56 (L): HA 4.060 4.060 3.883 0.177 RESID 56 (L): C 180.810 180.810 178.809 2.001 RESID 56 (L): CA 58.710 58.710 58.937 -0.227 RESID 56 (L): CB 40.370 40.370 41.601 -1.231 RESID 56 (L): H 8.140 8.140 8.940 -0.800 RESID 57 (S): N 113.330 113.330 114.736 -1.406 RESID 57 (S): HA 4.370 4.370 4.144 0.226 RESID 57 (S): C 178.310 178.310 176.790 1.520 RESID 57 (S): CA 61.080 61.080 62.239 -1.159 RESID 57 (S): CB 62.530 62.530 62.772 -0.242 RESID 57 (S): H 8.470 8.470 8.319 0.151 RESID 58 (D): N 124.190 124.190 120.544 3.646 RESID 58 (D): HA 4.296 4.296 4.396 -0.100 RESID 58 (D): C 177.400 177.400 176.853 0.547 RESID 58 (D): CA 57.180 57.180 56.443 0.737 RESID 58 (D): CB 40.100 40.100 40.176 -0.076 RESID 58 (D): H 7.930 7.930 7.797 0.133 RESID 59 (Y): N 115.510 115.510 115.854 -0.344 RESID 59 (Y): HA 4.670 4.670 4.626 0.044 RESID 59 (Y): C 174.700 174.700 174.900 -0.200 RESID 59 (Y): CA 58.250 58.250 57.690 0.560 RESID 59 (Y): CB 40.070 40.070 38.935 1.135 RESID 59 (Y): H 7.250 7.250 7.319 -0.069 RESID 60 (N): N 115.900 115.900 114.427 1.473 RESID 60 (N): HA 4.355 4.355 4.359 -0.004 RESID 60 (N): C 174.340 174.340 174.281 0.059 RESID 60 (N): CA 54.120 54.120 54.344 -0.224 RESID 60 (N): CB 37.410 37.410 36.631 0.779 RESID 60 (N): H 8.150 8.150 7.993 0.157 RESID 61 (I): N 118.600 118.600 120.859 -2.259 RESID 61 (I): HA 3.393 3.393 3.802 -0.409 RESID 61 (I): C 174.610 174.610 175.292 -0.682 RESID 61 (I): CA 62.420 62.420 61.262 1.158 RESID 61 (I): CB 36.740 36.740 36.958 -0.217 RESID 61 (I): H 7.250 7.250 7.809 -0.559 RESID 62 (Q): N 124.740 124.740 126.122 -1.382 RESID 62 (Q): HA 4.506 4.506 4.597 -0.091 RESID 62 (Q): C 175.970 175.970 176.000 -0.030 RESID 62 (Q): CA 53.660 53.660 54.214 -0.554 RESID 62 (Q): CB 31.650 31.650 31.637 0.013 RESID 62 (Q): H 7.610 7.610 8.066 -0.456 RESID 63 (K): N 120.300 120.300 122.236 -1.936 RESID 63 (K): HA 4.001 4.001 4.024 -0.023 RESID 63 (K): C 175.810 175.810 176.788 -0.978 RESID 63 (K): CA 57.790 57.790 57.221 0.569 RESID 63 (K): CB 32.650 32.650 31.779 0.871 RESID 63 (K): H 8.490 8.490 8.565 -0.075 RESID 64 (E): N 113.950 113.950 119.119 -5.169 RESID 64 (E): HA 3.465 3.465 3.233 0.232 RESID 64 (E): C 175.250 175.250 176.082 -0.832 RESID 64 (E): CA 57.890 57.890 57.780 0.110 RESID 64 (E): CB 25.900 25.900 28.449 -2.549 RESID 64 (E): H 9.280 9.280 8.967 0.313 RESID 65 (S): N 114.730 114.730 115.834 -1.104 RESID 65 (S): HA 4.640 4.640 4.486 0.154 RESID 65 (S): C 172.160 172.160 174.143 -1.983 RESID 65 (S): CA 60.890 60.890 59.850 1.040 RESID 65 (S): CB 64.910 64.910 64.006 0.904 RESID 65 (S): H 7.670 7.670 7.526 0.144 RESID 66 (T): N 117.110 117.110 119.985 -2.875 RESID 66 (T): HA 5.270 5.270 4.942 0.328 RESID 66 (T): C 173.950 173.950 173.683 0.267 RESID 66 (T): CA 62.340 62.340 62.216 0.124 RESID 66 (T): CB 70.080 70.080 69.777 0.303 RESID 66 (T): H 8.730 8.730 8.525 0.205 RESID 67 (L): N 127.110 127.110 127.432 -0.322 RESID 67 (L): HA 5.060 5.060 5.043 0.017 RESID 67 (L): C 175.770 175.770 175.354 0.416 RESID 67 (L): CA 53.900 53.900 53.841 0.059 RESID 67 (L): CB 44.260 44.260 44.175 0.085 RESID 67 (L): H 9.410 9.410 9.058 0.352 RESID 68 (H): N 118.380 118.380 123.104 -4.724 RESID 68 (H): HA 5.240 5.240 5.395 -0.155 RESID 68 (H): C 173.150 173.150 173.806 -0.656 RESID 68 (H): CA 55.000 55.000 55.131 -0.131 RESID 68 (H): CB 30.530 30.530 32.321 -1.791 RESID 68 (H): H 9.230 9.230 9.154 0.076 RESID 69 (L): N 124.460 124.460 129.955 -5.495 RESID 69 (L): HA 5.190 5.190 5.151 0.039 RESID 69 (L): C 175.270 175.270 174.328 0.942 RESID 69 (L): CA 53.890 53.890 53.556 0.334 RESID 69 (L): CB 44.380 44.380 44.465 -0.085 RESID 69 (L): H 8.340 8.340 8.479 -0.139 RESID 70 (V): N 126.940 126.940 127.084 -0.144 RESID 70 (V): HA 4.350 4.350 4.515 -0.165 RESID 70 (V): C 174.000 174.000 174.971 -0.971 RESID 70 (V): CA 60.800 60.800 60.550 0.250 RESID 70 (V): CB 34.910 34.910 34.416 0.494 RESID 70 (V): H 9.200 9.200 8.919 0.281 RESID 71 (L): N 123.130 123.130 123.530 -0.400 RESID 71 (L): HA 5.060 5.060 4.907 0.153 RESID 71 (L): C 177.830 177.830 177.000 0.830 RESID 71 (L): CA 53.940 53.940 53.589 0.351 RESID 71 (L): CB 42.850 42.850 43.449 -0.599 RESID 71 (L): H 8.120 8.120 8.394 -0.274 RESID 72 (R): N 123.490 123.490 121.423 2.067 RESID 72 (R): HA 4.301 4.301 4.352 -0.051 RESID 72 (R): C 175.350 175.350 175.893 -0.543 RESID 72 (R): CA 55.610 55.610 55.786 -0.176 RESID 72 (R): CB 31.350 31.350 30.828 0.523 RESID 72 (R): H 8.580 8.580 8.074 0.506 N HA C CA CB H RESID 3 (I): -0.540 0.017 -1.406 -0.092 0.498 -0.289 RESID 4 (F): -1.053 0.101 -0.222 -0.243 0.284 0.155 RESID 5 (V): -0.851 -0.119 0.682 -0.771 -0.610 -0.100 RESID 6 (K): -1.011 0.115 1.592 0.429 -0.840 -0.413 RESID 7 (T): -2.000 0.034 0.936 0.305 -0.162 -0.140 RESID 8 (L): -0.583 -0.094 1.476 0.561 -0.414 0.509 RESID 9 (T): -3.715 0.039 0.183 -0.102 -0.177 0.179 RESID 10 (G): -1.997 ----- -0.009 0.274 ----- 0.058 RESID 11 (K): -0.139 -0.138 0.733 0.571 -0.798 -0.567 RESID 12 (T): 1.975 -0.252 -0.034 1.074 -0.358 0.321 RESID 13 (I): 3.635 -0.141 0.402 0.835 -0.172 0.261 RESID 14 (T): 0.359 -0.304 -0.196 -0.329 -0.310 0.227 RESID 15 (L): -3.031 0.049 -0.313 -1.235 1.067 -0.337 RESID 16 (E): -0.918 -0.516 -0.401 -0.660 -0.973 -0.519 RESID 17 (V): -1.406 -0.279 -0.517 -0.508 0.366 0.002 RESID 18 (E): -0.355 0.282 1.259 -0.009 -0.971 -0.391 RESID 19 (P): ----- -0.110 -2.184 0.302 0.079 ----- RESID 20 (S): -5.986 0.000 0.255 -0.465 -0.109 -0.921 RESID 21 (D): -1.544 -0.104 0.411 0.444 -0.862 0.275 RESID 22 (T): -3.755 0.085 0.510 -1.403 0.659 -0.321 RESID 23 (I): -1.355 -0.108 1.427 -0.774 -1.908 -0.332 RESID 24 (E): -0.043 0.059 0.245 0.068 -1.243 1.038 RESID 25 (N): 2.538 0.047 0.493 -0.144 -0.144 0.383 RESID 26 (V): 1.172 -0.177 0.012 0.682 -0.782 -0.006 RESID 27 (K): -0.517 0.291 1.550 0.007 1.254 0.252 RESID 28 (A): 0.638 0.011 1.119 0.416 -0.676 0.212 RESID 29 (K): 0.980 0.173 1.218 0.265 0.939 0.064 RESID 30 (I): 0.845 -0.120 1.058 0.642 -1.074 0.567 RESID 31 (Q): 2.883 -0.316 0.482 0.847 -0.801 0.497 RESID 32 (D): -0.419 -0.026 -0.286 0.142 -0.300 -0.054 RESID 33 (K): -2.447 0.099 0.088 0.186 1.667 -0.295 RESID 34 (E): -1.453 0.149 0.321 -0.797 2.230 0.757 RESID 35 (G): 0.286 ----- -0.176 0.296 ----- 0.135 RESID 36 (I): -1.562 -0.042 -0.583 1.458 3.147 -1.559 RESID 37 (P): ----- -0.004 0.340 -0.528 0.578 ----- RESID 38 (P): ----- -0.144 -0.005 0.698 0.957 ----- RESID 39 (D): -4.904 0.019 -0.945 -1.200 -1.014 -0.127 RESID 40 (Q): -0.938 0.308 -1.588 -1.835 0.655 -0.136 RESID 41 (Q): -0.985 -0.340 0.802 0.580 2.726 0.175 RESID 42 (R): -2.839 -0.074 -0.478 1.159 0.846 0.206 RESID 43 (L): -2.592 ----- -0.703 -0.858 2.135 0.028 RESID 44 (I): -0.291 -0.008 1.340 1.145 1.850 -0.088 RESID 45 (F): -1.788 0.135 -0.952 1.599 2.133 -0.013 RESID 46 (A): 1.421 0.010 -0.061 -0.221 0.359 -0.314 RESID 47 (G): -0.834 ----- -0.153 0.720 ----- -0.198 RESID 48 (K): -0.357 -0.002 -0.586 -0.380 0.229 -0.037 RESID 49 (Q): -2.064 -0.076 -0.099 -0.061 -0.556 0.028 RESID 50 (L): -1.569 -0.100 0.048 0.031 -0.577 0.480 RESID 51 (E): -0.734 -0.026 -1.127 0.324 0.532 -0.230 RESID 52 (D): -3.935 -0.074 -0.033 -0.275 -0.248 -0.662 RESID 53 (G): 1.263 ----- 0.899 0.527 ----- 0.917 RESID 54 (R): -1.866 -0.040 -0.221 -0.058 -0.628 -0.024 RESID 55 (T): -3.229 0.195 0.416 -0.790 1.214 -0.341 RESID 56 (L): -4.418 0.177 2.001 -0.227 -1.231 -0.800 RESID 57 (S): -1.406 0.226 1.520 -1.159 -0.242 0.151 RESID 58 (D): 3.646 -0.100 0.547 0.737 -0.076 0.133 RESID 59 (Y): -0.344 0.044 -0.200 0.560 1.135 -0.069 RESID 60 (N): 1.473 -0.004 0.059 -0.224 0.779 0.157 RESID 61 (I): -2.259 -0.409 -0.682 1.158 -0.217 -0.559 RESID 62 (Q): -1.382 -0.091 -0.030 -0.554 0.013 -0.456 RESID 63 (K): -1.936 -0.023 -0.978 0.569 0.871 -0.075 RESID 64 (E): -5.169 0.232 -0.832 0.110 -2.549 0.313 RESID 65 (S): -1.104 0.154 -1.983 1.040 0.904 0.144 RESID 66 (T): -2.875 0.328 0.267 0.124 0.303 0.205 RESID 67 (L): -0.322 0.017 0.416 0.059 0.085 0.352 RESID 68 (H): -4.724 -0.155 -0.656 -0.131 -1.791 0.076 RESID 69 (L): -5.495 0.039 0.942 0.334 -0.085 -0.139 RESID 70 (V): -0.144 -0.165 -0.971 0.250 0.494 0.281 RESID 71 (L): -0.400 0.153 0.830 0.351 -0.599 -0.274 RESID 72 (R): 2.067 -0.051 -0.543 -0.176 0.523 0.506 DATA CS_STAT_INFO N RMS: 2.340 ppm Count: 68 Average Difference: 1.023 +/- 2.121 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 74 Average Difference: -0.019 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 71 Average Difference: -0.093 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 0.688 ppm Count: 71 Average Difference: -0.069 +/- 0.689 ppm DATA CS_STAT_INFO CB RMS: 1.083 ppm Count: 67 Average Difference: -0.136 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 68 Average Difference: 0.003 +/- 0.423 ppm ############################################################################ For conformer 222: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 125.900 -2.680 RESID 2 (Q): HA 5.249 5.249 5.371 -0.122 RESID 2 (Q): C 175.920 175.920 174.406 1.514 RESID 2 (Q): CA 55.080 55.080 54.417 0.663 RESID 2 (Q): CB 30.760 30.760 30.748 0.012 RESID 2 (Q): H 8.900 8.900 8.602 0.298 RESID 3 (I): N 115.340 115.340 118.699 -3.359 RESID 3 (I): HA 4.213 4.213 4.722 -0.509 RESID 3 (I): C 172.450 172.450 173.344 -0.894 RESID 3 (I): CA 59.570 59.570 59.448 0.122 RESID 3 (I): CB 42.210 42.210 41.869 0.341 RESID 3 (I): H 8.320 8.320 8.110 0.210 RESID 4 (F): N 118.110 118.110 121.030 -2.920 RESID 4 (F): HA 5.630 5.630 5.478 0.152 RESID 4 (F): C 175.320 175.320 175.299 0.021 RESID 4 (F): CA 55.210 55.210 56.308 -1.098 RESID 4 (F): CB 41.480 41.480 42.289 -0.809 RESID 4 (F): H 8.610 8.610 8.461 0.149 RESID 5 (V): N 121.000 121.000 117.347 3.653 RESID 5 (V): HA 4.725 4.725 5.086 -0.361 RESID 5 (V): C 174.870 174.870 174.500 0.370 RESID 5 (V): CA 60.620 60.620 60.121 0.499 RESID 5 (V): CB 34.230 34.230 34.643 -0.413 RESID 5 (V): H 9.300 9.300 9.205 0.095 RESID 6 (K): N 127.520 127.520 128.310 -0.790 RESID 6 (K): HA 5.367 5.367 4.642 0.725 RESID 6 (K): C 177.140 177.140 176.063 1.077 RESID 6 (K): CA 54.520 54.520 54.540 -0.020 RESID 6 (K): CB 35.050 35.050 34.570 0.480 RESID 6 (K): H 8.820 8.820 9.081 -0.261 RESID 7 (T): N 115.400 115.400 119.431 -4.031 RESID 7 (T): HA 4.970 4.970 4.469 0.501 RESID 7 (T): C 176.910 176.910 176.285 0.625 RESID 7 (T): CA 60.470 60.470 62.205 -1.735 RESID 7 (T): CB 70.630 70.630 70.179 0.451 RESID 7 (T): H 8.730 8.730 8.210 0.520 RESID 8 (L): N 121.330 121.330 124.358 -3.028 RESID 8 (L): HA 4.310 4.310 3.984 0.326 RESID 8 (L): C 178.800 178.800 177.275 1.525 RESID 8 (L): CA 57.580 57.580 58.083 -0.502 RESID 8 (L): CB 41.970 41.970 42.020 -0.050 RESID 8 (L): H 9.100 9.100 8.465 0.635 RESID 9 (T): N 105.590 105.590 106.694 -1.104 RESID 9 (T): HA 4.428 4.428 4.287 0.141 RESID 9 (T): C 175.520 175.520 175.347 0.173 RESID 9 (T): CA 61.400 61.400 62.208 -0.808 RESID 9 (T): CB 69.140 69.140 68.729 0.411 RESID 9 (T): H 7.630 7.630 7.670 -0.040 RESID 10 (G): N 108.890 108.890 111.492 -2.602 RESID 10 (G): C 174.070 174.070 173.244 0.826 RESID 10 (G): CA 45.460 45.460 44.904 0.556 RESID 10 (G): H 7.810 7.810 7.879 -0.069 RESID 11 (K): N 121.600 121.600 120.195 1.405 RESID 11 (K): HA 4.361 4.361 4.587 -0.226 RESID 11 (K): C 175.940 175.940 175.423 0.517 RESID 11 (K): CA 56.280 56.280 55.247 1.033 RESID 11 (K): CB 33.200 33.200 35.599 -2.399 RESID 11 (K): H 7.280 7.280 8.087 -0.807 RESID 12 (T): N 120.440 120.440 118.264 2.176 RESID 12 (T): HA 5.046 5.046 4.828 0.218 RESID 12 (T): C 174.320 174.320 175.100 -0.780 RESID 12 (T): CA 62.390 62.390 63.014 -0.624 RESID 12 (T): CB 69.910 69.910 69.203 0.707 RESID 12 (T): H 8.650 8.650 8.536 0.114 RESID 13 (I): N 127.110 127.110 127.591 -0.481 RESID 13 (I): HA 4.544 4.544 4.408 0.136 RESID 13 (I): C 175.220 175.220 175.463 -0.243 RESID 13 (I): CA 59.980 59.980 61.045 -1.065 RESID 13 (I): CB 40.950 40.950 39.893 1.057 RESID 13 (I): H 9.450 9.450 8.781 0.669 RESID 14 (T): N 121.520 121.520 122.744 -1.224 RESID 14 (T): HA 4.964 4.964 4.920 0.044 RESID 14 (T): C 173.790 173.790 173.919 -0.129 RESID 14 (T): CA 61.940 61.940 61.634 0.306 RESID 14 (T): CB 69.650 69.650 69.656 -0.006 RESID 14 (T): H 8.710 8.710 8.308 0.402 RESID 15 (L): N 124.800 124.800 127.619 -2.819 RESID 15 (L): HA 4.780 4.780 4.682 0.098 RESID 15 (L): C 174.670 174.670 175.463 -0.793 RESID 15 (L): CA 52.830 52.830 53.586 -0.756 RESID 15 (L): CB 47.070 47.070 44.717 2.353 RESID 15 (L): H 8.710 8.710 8.862 -0.152 RESID 16 (E): N 122.160 122.160 121.943 0.217 RESID 16 (E): HA 4.917 4.917 5.424 -0.507 RESID 16 (E): C 175.860 175.860 176.033 -0.173 RESID 16 (E): CA 54.820 54.820 55.172 -0.352 RESID 16 (E): CB 29.450 29.450 30.911 -1.461 RESID 16 (E): H 8.140 8.140 8.587 -0.447 RESID 17 (V): N 117.210 117.210 118.400 -1.190 RESID 17 (V): HA 4.714 4.714 5.095 -0.381 RESID 17 (V): C 174.160 174.160 174.299 -0.139 RESID 17 (V): CA 58.430 58.430 59.113 -0.683 RESID 17 (V): CB 36.400 36.400 36.054 0.346 RESID 17 (V): H 8.900 8.900 8.640 0.260 RESID 18 (E): N 118.990 118.990 121.081 -2.091 RESID 18 (E): HA 5.079 5.079 4.876 0.203 RESID 18 (E): C 176.160 176.160 175.137 1.023 RESID 18 (E): CA 52.720 52.720 53.039 -0.319 RESID 18 (E): CB 30.310 30.310 30.125 0.185 RESID 18 (E): H 8.640 8.640 9.300 -0.660 RESID 19 (P): HA 4.141 4.141 4.333 -0.192 RESID 19 (P): C 175.310 175.310 177.307 -1.997 RESID 19 (P): CA 65.470 65.470 65.115 0.355 RESID 19 (P): CB 31.950 31.950 31.728 0.222 RESID 20 (S): N 103.400 103.400 110.774 -7.374 RESID 20 (S): HA 4.370 4.370 4.321 0.049 RESID 20 (S): C 174.660 174.660 173.745 0.915 RESID 20 (S): CA 57.400 57.400 59.371 -1.971 RESID 20 (S): CB 63.370 63.370 63.197 0.173 RESID 20 (S): H 7.040 7.040 8.095 -1.055 RESID 21 (D): N 123.480 123.480 122.786 0.694 RESID 21 (D): HA 4.695 4.695 4.688 0.007 RESID 21 (D): C 176.360 176.360 175.983 0.377 RESID 21 (D): CA 55.700 55.700 55.402 0.298 RESID 21 (D): CB 40.800 40.800 41.544 -0.744 RESID 21 (D): H 8.030 8.030 7.746 0.284 RESID 22 (T): N 108.800 108.800 113.421 -4.621 RESID 22 (T): HA 4.920 4.920 4.967 -0.047 RESID 22 (T): C 176.750 176.750 176.227 0.523 RESID 22 (T): CA 59.690 59.690 61.230 -1.540 RESID 22 (T): CB 71.200 71.200 70.853 0.347 RESID 22 (T): H 7.900 7.900 8.249 -0.349 RESID 23 (I): N 121.190 121.190 122.364 -1.174 RESID 23 (I): HA 3.657 3.657 3.774 -0.117 RESID 23 (I): C 179.040 179.040 177.745 1.295 RESID 23 (I): CA 62.260 62.260 63.767 -1.507 RESID 23 (I): CB 34.350 34.350 36.634 -2.284 RESID 23 (I): H 8.560 8.560 8.403 0.157 RESID 24 (E): N 120.830 120.830 121.229 -0.399 RESID 24 (E): HA 3.917 3.917 3.842 0.075 RESID 24 (E): C 178.640 178.640 178.348 0.292 RESID 24 (E): CA 60.220 60.220 60.235 -0.015 RESID 24 (E): CB 28.280 28.280 29.375 -1.095 RESID 24 (E): H 9.760 9.760 8.152 1.608 RESID 25 (N): N 120.570 120.570 117.490 3.080 RESID 25 (N): HA 4.525 4.525 4.512 0.013 RESID 25 (N): C 178.380 178.380 178.071 0.309 RESID 25 (N): CA 56.060 56.060 56.069 -0.009 RESID 25 (N): CB 38.450 38.450 38.723 -0.273 RESID 25 (N): H 7.920 7.920 7.991 -0.071 RESID 26 (V): N 121.710 121.710 120.899 0.811 RESID 26 (V): HA 3.397 3.397 3.680 -0.283 RESID 26 (V): C 177.950 177.950 177.772 0.178 RESID 26 (V): CA 67.660 67.660 66.211 1.449 RESID 26 (V): CB 30.840 30.840 31.290 -0.450 RESID 26 (V): H 8.070 8.070 7.924 0.146 RESID 27 (K): N 118.860 118.860 120.182 -1.322 RESID 27 (K): HA 4.580 4.580 4.293 0.287 RESID 27 (K): C 180.550 180.550 179.176 1.374 RESID 27 (K): CA 59.250 59.250 59.644 -0.394 RESID 27 (K): CB 33.730 33.730 32.347 1.383 RESID 27 (K): H 8.560 8.560 8.429 0.131 RESID 28 (A): N 123.440 123.440 121.877 1.563 RESID 28 (A): HA 4.160 4.160 4.263 -0.103 RESID 28 (A): C 180.300 180.300 179.212 1.088 RESID 28 (A): CA 55.370 55.370 54.531 0.839 RESID 28 (A): CB 17.710 17.710 18.585 -0.875 RESID 28 (A): H 8.060 8.060 8.554 -0.494 RESID 29 (K): N 119.940 119.940 119.950 -0.010 RESID 29 (K): HA 4.207 4.207 4.005 0.202 RESID 29 (K): C 180.320 180.320 179.145 1.175 RESID 29 (K): CA 59.650 59.650 59.333 0.317 RESID 29 (K): CB 33.290 33.290 32.435 0.855 RESID 29 (K): H 7.850 7.850 7.756 0.094 RESID 30 (I): N 121.080 121.080 119.911 1.169 RESID 30 (I): HA 3.507 3.507 3.677 -0.170 RESID 30 (I): C 178.310 178.310 177.339 0.971 RESID 30 (I): CA 66.150 66.150 64.832 1.318 RESID 30 (I): CB 36.800 36.800 37.857 -1.057 RESID 30 (I): H 8.280 8.280 8.197 0.083 RESID 31 (Q): N 123.490 123.490 120.506 2.984 RESID 31 (Q): HA 3.829 3.829 4.051 -0.222 RESID 31 (Q): C 178.890 178.890 177.626 1.264 RESID 31 (Q): CA 60.000 60.000 58.809 1.192 RESID 31 (Q): CB 27.720 27.720 28.633 -0.912 RESID 31 (Q): H 8.580 8.580 8.169 0.411 RESID 32 (D): N 119.360 119.360 117.799 1.561 RESID 32 (D): HA 4.354 4.354 4.489 -0.135 RESID 32 (D): C 177.250 177.250 177.759 -0.509 RESID 32 (D): CA 57.190 57.190 56.246 0.944 RESID 32 (D): CB 40.580 40.580 40.941 -0.361 RESID 32 (D): H 8.010 8.010 7.791 0.219 RESID 33 (K): N 115.130 115.130 119.033 -3.903 RESID 33 (K): HA 4.337 4.337 4.334 0.003 RESID 33 (K): C 177.870 177.870 177.864 0.006 RESID 33 (K): CA 58.050 58.050 57.715 0.335 RESID 33 (K): CB 34.170 34.170 33.499 0.671 RESID 33 (K): H 7.430 7.430 7.544 -0.114 RESID 34 (E): N 113.870 113.870 114.200 -0.330 RESID 34 (E): HA 4.625 4.625 4.582 0.043 RESID 34 (E): C 177.840 177.840 176.421 1.419 RESID 34 (E): CA 55.170 55.170 55.867 -0.697 RESID 34 (E): CB 32.660 32.660 31.209 1.451 RESID 34 (E): H 8.740 8.740 8.135 0.605 RESID 35 (G): N 108.650 108.650 108.288 0.362 RESID 35 (G): C 173.960 173.960 174.607 -0.647 RESID 35 (G): CA 46.080 46.080 45.651 0.429 RESID 35 (G): H 8.530 8.530 7.790 0.740 RESID 36 (I): N 119.880 119.880 122.060 -2.180 RESID 36 (I): HA 4.445 4.445 4.282 0.163 RESID 36 (I): C 173.590 173.590 174.009 -0.419 RESID 36 (I): CA 57.750 57.750 58.473 -0.723 RESID 36 (I): CB 40.580 40.580 38.178 2.402 RESID 36 (I): H 6.150 6.150 7.748 -1.598 RESID 37 (P): HA 4.634 4.634 4.578 0.056 RESID 37 (P): C 176.940 176.940 175.880 1.060 RESID 37 (P): CA 61.660 61.660 62.423 -0.763 RESID 37 (P): CB 31.850 31.850 31.246 0.604 RESID 38 (P): HA 4.117 4.117 4.122 -0.005 RESID 38 (P): C 178.320 178.320 178.550 -0.230 RESID 38 (P): CA 66.260 66.260 66.000 0.260 RESID 38 (P): CB 32.890 32.890 31.889 1.001 RESID 39 (D): N 113.380 113.380 115.047 -1.667 RESID 39 (D): HA 4.430 4.430 4.391 0.039 RESID 39 (D): C 177.090 177.090 177.800 -0.710 RESID 39 (D): CA 55.640 55.640 56.779 -1.139 RESID 39 (D): CB 39.540 39.540 40.370 -0.830 RESID 39 (D): H 8.550 8.550 8.873 -0.323 RESID 40 (Q): N 116.780 116.780 117.344 -0.564 RESID 40 (Q): HA 4.464 4.464 4.330 0.134 RESID 40 (Q): C 175.380 175.380 176.066 -0.686 RESID 40 (Q): CA 55.640 55.640 56.281 -0.641 RESID 40 (Q): CB 30.140 30.140 29.809 0.331 RESID 40 (Q): H 7.820 7.820 7.910 -0.090 RESID 41 (Q): N 117.720 117.720 119.740 -2.020 RESID 41 (Q): HA 4.244 4.244 4.233 0.011 RESID 41 (Q): C 176.300 176.300 174.512 1.788 RESID 41 (Q): CA 56.470 56.470 56.642 -0.172 RESID 41 (Q): CB 31.650 31.650 29.488 2.162 RESID 41 (Q): H 7.480 7.480 7.569 -0.089 RESID 42 (R): N 122.680 122.680 123.818 -1.138 RESID 42 (R): HA 4.500 4.500 4.560 -0.060 RESID 42 (R): C 174.050 174.050 173.985 0.065 RESID 42 (R): CA 55.050 55.050 55.141 -0.091 RESID 42 (R): CB 31.750 31.750 32.657 -0.907 RESID 42 (R): H 8.530 8.530 8.715 -0.185 RESID 43 (L): N 124.040 124.040 125.781 -1.741 RESID 43 (L): C 175.290 175.290 175.750 -0.460 RESID 43 (L): CA 52.980 52.980 53.306 -0.326 RESID 43 (L): CB 45.790 45.790 43.837 1.953 RESID 43 (L): H 8.820 8.820 8.770 0.050 RESID 44 (I): N 121.920 121.920 121.065 0.855 RESID 44 (I): HA 4.992 4.992 5.026 -0.034 RESID 44 (I): C 176.060 176.060 174.286 1.774 RESID 44 (I): CA 58.980 58.980 59.509 -0.529 RESID 44 (I): CB 41.420 41.420 41.857 -0.437 RESID 44 (I): H 9.030 9.030 8.695 0.335 RESID 45 (F): N 125.390 125.390 125.049 0.341 RESID 45 (F): HA 5.045 5.045 4.890 0.155 RESID 45 (F): C 174.470 174.470 174.201 0.269 RESID 45 (F): CA 57.020 57.020 57.740 -0.720 RESID 45 (F): CB 43.760 43.760 42.680 1.080 RESID 45 (F): H 8.830 8.830 8.920 -0.090 RESID 46 (A): N 132.200 132.200 130.078 2.122 RESID 46 (A): HA 3.690 3.690 3.604 0.086 RESID 46 (A): C 177.290 177.290 177.567 -0.277 RESID 46 (A): CA 52.540 52.540 52.956 -0.416 RESID 46 (A): CB 16.570 16.570 16.835 -0.265 RESID 46 (A): H 8.810 8.810 8.386 0.424 RESID 47 (G): N 102.340 102.340 103.333 -0.993 RESID 47 (G): C 173.810 173.810 174.326 -0.516 RESID 47 (G): CA 45.350 45.350 45.064 0.286 RESID 47 (G): H 8.130 8.130 8.453 -0.323 RESID 48 (K): N 121.570 121.570 121.790 -0.220 RESID 48 (K): HA 4.622 4.622 4.537 0.085 RESID 48 (K): C 174.700 174.700 175.345 -0.645 RESID 48 (K): CA 54.550 54.550 55.133 -0.583 RESID 48 (K): CB 34.530 34.530 34.270 0.260 RESID 48 (K): H 7.980 7.980 7.556 0.424 RESID 49 (Q): N 122.410 122.410 125.380 -2.970 RESID 49 (Q): HA 4.560 4.560 4.389 0.171 RESID 49 (Q): C 175.670 175.670 175.322 0.348 RESID 49 (Q): CA 55.740 55.740 56.265 -0.525 RESID 49 (Q): CB 29.000 29.000 29.482 -0.482 RESID 49 (Q): H 8.600 8.600 8.631 -0.031 RESID 50 (L): N 125.520 125.520 128.651 -3.131 RESID 50 (L): HA 4.090 4.090 4.187 -0.097 RESID 50 (L): C 176.660 176.660 175.961 0.699 RESID 50 (L): CA 54.240 54.240 53.526 0.714 RESID 50 (L): CB 41.570 41.570 42.261 -0.691 RESID 50 (L): H 8.530 8.530 8.236 0.294 RESID 51 (E): N 122.940 122.940 123.268 -0.328 RESID 51 (E): HA 4.488 4.488 4.455 0.033 RESID 51 (E): C 175.870 175.870 177.036 -1.166 RESID 51 (E): CA 55.960 55.960 55.632 0.328 RESID 51 (E): CB 31.570 31.570 31.233 0.337 RESID 51 (E): H 8.400 8.400 8.234 0.166 RESID 52 (D): N 120.030 120.030 125.605 -5.575 RESID 52 (D): HA 4.359 4.359 4.373 -0.014 RESID 52 (D): C 177.330 177.330 177.785 -0.455 RESID 52 (D): CA 56.960 56.960 57.634 -0.674 RESID 52 (D): CB 40.850 40.850 40.643 0.207 RESID 52 (D): H 8.160 8.160 8.783 -0.623 RESID 53 (G): N 106.660 106.660 105.867 0.793 RESID 53 (G): C 174.870 174.870 174.556 0.314 RESID 53 (G): CA 45.170 45.170 45.137 0.033 RESID 53 (G): H 9.390 9.390 8.631 0.759 RESID 54 (R): N 119.050 119.050 120.781 -1.731 RESID 54 (R): HA 4.695 4.695 4.754 -0.059 RESID 54 (R): C 175.350 175.350 175.970 -0.620 RESID 54 (R): CA 54.390 54.390 52.558 1.832 RESID 54 (R): CB 32.650 32.650 32.718 -0.068 RESID 54 (R): H 7.460 7.460 7.477 -0.017 RESID 55 (T): N 108.400 108.400 112.231 -3.831 RESID 55 (T): HA 5.240 5.240 4.825 0.415 RESID 55 (T): C 176.560 176.560 176.392 0.168 RESID 55 (T): CA 59.690 59.690 61.289 -1.599 RESID 55 (T): CB 72.260 72.260 70.311 1.949 RESID 55 (T): H 8.730 8.730 9.065 -0.335 RESID 56 (L): N 117.920 117.920 121.856 -3.936 RESID 56 (L): HA 4.060 4.060 3.972 0.088 RESID 56 (L): C 180.810 180.810 178.885 1.925 RESID 56 (L): CA 58.710 58.710 58.095 0.615 RESID 56 (L): CB 40.370 40.370 41.416 -1.046 RESID 56 (L): H 8.140 8.140 9.169 -1.029 RESID 57 (S): N 113.330 113.330 114.099 -0.769 RESID 57 (S): HA 4.370 4.370 4.222 0.148 RESID 57 (S): C 178.310 178.310 176.982 1.328 RESID 57 (S): CA 61.080 61.080 61.601 -0.521 RESID 57 (S): CB 62.530 62.530 62.397 0.133 RESID 57 (S): H 8.470 8.470 8.615 -0.145 RESID 58 (D): N 124.190 124.190 122.827 1.363 RESID 58 (D): HA 4.296 4.296 4.292 0.004 RESID 58 (D): C 177.400 177.400 176.835 0.565 RESID 58 (D): CA 57.180 57.180 56.753 0.427 RESID 58 (D): CB 40.100 40.100 40.187 -0.087 RESID 58 (D): H 7.930 7.930 7.656 0.274 RESID 59 (Y): N 115.510 115.510 115.522 -0.012 RESID 59 (Y): HA 4.670 4.670 4.605 0.065 RESID 59 (Y): C 174.700 174.700 174.698 0.002 RESID 59 (Y): CA 58.250 58.250 56.839 1.411 RESID 59 (Y): CB 40.070 40.070 38.351 1.719 RESID 59 (Y): H 7.250 7.250 7.198 0.052 RESID 60 (N): N 115.900 115.900 115.577 0.323 RESID 60 (N): HA 4.355 4.355 4.371 -0.016 RESID 60 (N): C 174.340 174.340 174.733 -0.393 RESID 60 (N): CA 54.120 54.120 54.355 -0.235 RESID 60 (N): CB 37.410 37.410 36.898 0.512 RESID 60 (N): H 8.150 8.150 7.985 0.165 RESID 61 (I): N 118.600 118.600 119.466 -0.866 RESID 61 (I): HA 3.393 3.393 3.723 -0.330 RESID 61 (I): C 174.610 174.610 175.485 -0.875 RESID 61 (I): CA 62.420 62.420 62.236 0.184 RESID 61 (I): CB 36.740 36.740 37.706 -0.966 RESID 61 (I): H 7.250 7.250 7.527 -0.277 RESID 62 (Q): N 124.740 124.740 124.633 0.107 RESID 62 (Q): HA 4.506 4.506 4.773 -0.267 RESID 62 (Q): C 175.970 175.970 175.402 0.568 RESID 62 (Q): CA 53.660 53.660 53.528 0.132 RESID 62 (Q): CB 31.650 31.650 33.439 -1.789 RESID 62 (Q): H 7.610 7.610 7.906 -0.296 RESID 63 (K): N 120.300 120.300 121.509 -1.209 RESID 63 (K): HA 4.001 4.001 4.184 -0.183 RESID 63 (K): C 175.810 175.810 177.241 -1.431 RESID 63 (K): CA 57.790 57.790 58.047 -0.257 RESID 63 (K): CB 32.650 32.650 32.301 0.349 RESID 63 (K): H 8.490 8.490 8.789 -0.299 RESID 64 (E): N 113.950 113.950 117.877 -3.927 RESID 64 (E): HA 3.465 3.465 4.066 -0.601 RESID 64 (E): C 175.250 175.250 175.982 -0.732 RESID 64 (E): CA 57.890 57.890 57.622 0.268 RESID 64 (E): CB 25.900 25.900 27.624 -1.724 RESID 64 (E): H 9.280 9.280 9.135 0.145 RESID 65 (S): N 114.730 114.730 116.410 -1.680 RESID 65 (S): HA 4.640 4.640 4.619 0.021 RESID 65 (S): C 172.160 172.160 173.766 -1.606 RESID 65 (S): CA 60.890 60.890 59.988 0.902 RESID 65 (S): CB 64.910 64.910 64.352 0.558 RESID 65 (S): H 7.670 7.670 7.543 0.127 RESID 66 (T): N 117.110 117.110 120.377 -3.267 RESID 66 (T): HA 5.270 5.270 5.156 0.114 RESID 66 (T): C 173.950 173.950 174.006 -0.056 RESID 66 (T): CA 62.340 62.340 61.448 0.892 RESID 66 (T): CB 70.080 70.080 70.816 -0.736 RESID 66 (T): H 8.730 8.730 8.566 0.164 RESID 67 (L): N 127.110 127.110 127.222 -0.112 RESID 67 (L): HA 5.060 5.060 5.085 -0.025 RESID 67 (L): C 175.770 175.770 175.711 0.059 RESID 67 (L): CA 53.900 53.900 53.736 0.164 RESID 67 (L): CB 44.260 44.260 44.261 -0.001 RESID 67 (L): H 9.410 9.410 8.818 0.592 RESID 68 (H): N 118.380 118.380 119.412 -1.032 RESID 68 (H): HA 5.240 5.240 5.112 0.128 RESID 68 (H): C 173.150 173.150 173.943 -0.793 RESID 68 (H): CA 55.000 55.000 55.639 -0.639 RESID 68 (H): CB 30.530 30.530 31.946 -1.416 RESID 68 (H): H 9.230 9.230 8.706 0.524 RESID 69 (L): N 124.460 124.460 127.812 -3.352 RESID 69 (L): HA 5.190 5.190 5.096 0.094 RESID 69 (L): C 175.270 175.270 174.337 0.933 RESID 69 (L): CA 53.890 53.890 53.732 0.158 RESID 69 (L): CB 44.380 44.380 43.895 0.485 RESID 69 (L): H 8.340 8.340 9.020 -0.680 RESID 70 (V): N 126.940 126.940 122.314 4.626 RESID 70 (V): HA 4.350 4.350 4.654 -0.304 RESID 70 (V): C 174.000 174.000 173.513 0.487 RESID 70 (V): CA 60.800 60.800 59.800 1.000 RESID 70 (V): CB 34.910 34.910 35.882 -0.972 RESID 70 (V): H 9.200 9.200 9.053 0.147 RESID 71 (L): N 123.130 123.130 124.206 -1.076 RESID 71 (L): HA 5.060 5.060 5.050 0.010 RESID 71 (L): C 177.830 177.830 177.684 0.146 RESID 71 (L): CA 53.940 53.940 53.785 0.155 RESID 71 (L): CB 42.850 42.850 43.809 -0.959 RESID 71 (L): H 8.120 8.120 8.446 -0.326 RESID 72 (R): N 123.490 123.490 122.359 1.131 RESID 72 (R): HA 4.301 4.301 4.154 0.147 RESID 72 (R): C 175.350 175.350 178.224 -2.874 RESID 72 (R): CA 55.610 55.610 57.919 -2.309 RESID 72 (R): CB 31.350 31.350 29.609 1.741 RESID 72 (R): H 8.580 8.580 8.669 -0.089 N HA C CA CB H RESID 3 (I): -3.359 -0.509 -0.894 0.122 0.341 0.210 RESID 4 (F): -2.920 0.152 0.021 -1.098 -0.809 0.149 RESID 5 (V): 3.653 -0.361 0.370 0.499 -0.413 0.095 RESID 6 (K): -0.790 0.725 1.077 -0.020 0.480 -0.261 RESID 7 (T): -4.031 0.501 0.625 -1.735 0.451 0.520 RESID 8 (L): -3.028 0.326 1.525 -0.502 -0.050 0.635 RESID 9 (T): -1.104 0.141 0.173 -0.808 0.411 -0.040 RESID 10 (G): -2.602 ----- 0.826 0.556 ----- -0.069 RESID 11 (K): 1.405 -0.226 0.517 1.033 -2.399 -0.807 RESID 12 (T): 2.176 0.218 -0.780 -0.624 0.707 0.114 RESID 13 (I): -0.481 0.136 -0.243 -1.065 1.057 0.669 RESID 14 (T): -1.224 0.044 -0.129 0.306 -0.006 0.402 RESID 15 (L): -2.819 0.098 -0.793 -0.756 2.353 -0.152 RESID 16 (E): 0.217 -0.507 -0.173 -0.352 -1.461 -0.447 RESID 17 (V): -1.190 -0.381 -0.139 -0.683 0.346 0.260 RESID 18 (E): -2.091 0.203 1.023 -0.319 0.185 -0.660 RESID 19 (P): ----- -0.192 -1.997 0.355 0.222 ----- RESID 20 (S): -7.374 0.049 0.915 -1.971 0.173 -1.055 RESID 21 (D): 0.694 0.007 0.377 0.298 -0.744 0.284 RESID 22 (T): -4.621 -0.047 0.523 -1.540 0.347 -0.349 RESID 23 (I): -1.174 -0.117 1.295 -1.507 -2.284 0.157 RESID 24 (E): -0.399 0.075 0.292 -0.015 -1.095 1.608 RESID 25 (N): 3.080 0.013 0.309 -0.009 -0.273 -0.071 RESID 26 (V): 0.811 -0.283 0.178 1.449 -0.450 0.146 RESID 27 (K): -1.322 0.287 1.374 -0.394 1.383 0.131 RESID 28 (A): 1.563 -0.103 1.088 0.839 -0.875 -0.494 RESID 29 (K): -0.010 0.202 1.175 0.317 0.855 0.094 RESID 30 (I): 1.169 -0.170 0.971 1.318 -1.057 0.083 RESID 31 (Q): 2.984 -0.222 1.264 1.192 -0.912 0.411 RESID 32 (D): 1.561 -0.135 -0.509 0.944 -0.361 0.219 RESID 33 (K): -3.903 0.003 0.006 0.335 0.671 -0.114 RESID 34 (E): -0.330 0.043 1.419 -0.697 1.451 0.605 RESID 35 (G): 0.362 ----- -0.647 0.429 ----- 0.740 RESID 36 (I): -2.180 0.163 -0.419 -0.723 2.402 -1.598 RESID 37 (P): ----- 0.056 1.060 -0.763 0.604 ----- RESID 38 (P): ----- -0.005 -0.230 0.260 1.001 ----- RESID 39 (D): -1.667 0.039 -0.710 -1.139 -0.830 -0.323 RESID 40 (Q): -0.564 0.134 -0.686 -0.641 0.331 -0.090 RESID 41 (Q): -2.020 0.011 1.788 -0.172 2.162 -0.089 RESID 42 (R): -1.138 -0.060 0.065 -0.091 -0.907 -0.185 RESID 43 (L): -1.741 ----- -0.460 -0.326 1.953 0.050 RESID 44 (I): 0.855 -0.034 1.774 -0.529 -0.437 0.335 RESID 45 (F): 0.341 0.155 0.269 -0.720 1.080 -0.090 RESID 46 (A): 2.122 0.086 -0.277 -0.416 -0.265 0.424 RESID 47 (G): -0.993 ----- -0.516 0.286 ----- -0.323 RESID 48 (K): -0.220 0.085 -0.645 -0.583 0.260 0.424 RESID 49 (Q): -2.970 0.171 0.348 -0.525 -0.482 -0.031 RESID 50 (L): -3.131 -0.097 0.699 0.714 -0.691 0.294 RESID 51 (E): -0.328 0.033 -1.166 0.328 0.337 0.166 RESID 52 (D): -5.575 -0.014 -0.455 -0.674 0.207 -0.623 RESID 53 (G): 0.793 ----- 0.314 0.033 ----- 0.759 RESID 54 (R): -1.731 -0.059 -0.620 1.832 -0.068 -0.017 RESID 55 (T): -3.831 0.415 0.168 -1.599 1.949 -0.335 RESID 56 (L): -3.936 0.088 1.925 0.615 -1.046 -1.029 RESID 57 (S): -0.769 0.148 1.328 -0.521 0.133 -0.145 RESID 58 (D): 1.363 0.004 0.565 0.427 -0.087 0.274 RESID 59 (Y): -0.012 0.065 0.002 1.411 1.719 0.052 RESID 60 (N): 0.323 -0.016 -0.393 -0.235 0.512 0.165 RESID 61 (I): -0.866 -0.330 -0.875 0.184 -0.966 -0.277 RESID 62 (Q): 0.107 -0.267 0.568 0.132 -1.789 -0.296 RESID 63 (K): -1.209 -0.183 -1.431 -0.257 0.349 -0.299 RESID 64 (E): -3.927 -0.601 -0.732 0.268 -1.724 0.145 RESID 65 (S): -1.680 0.021 -1.606 0.902 0.558 0.127 RESID 66 (T): -3.267 0.114 -0.056 0.892 -0.736 0.164 RESID 67 (L): -0.112 -0.025 0.059 0.164 -0.001 0.592 RESID 68 (H): -1.032 0.128 -0.793 -0.639 -1.416 0.524 RESID 69 (L): -3.352 0.094 0.933 0.158 0.485 -0.680 RESID 70 (V): 4.626 -0.304 0.487 1.000 -0.972 0.147 RESID 71 (L): -1.076 0.010 0.146 0.155 -0.959 -0.326 RESID 72 (R): 1.131 0.147 -2.874 -2.309 1.741 -0.089 DATA CS_STAT_INFO N RMS: 2.404 ppm Count: 68 Average Difference: 0.962 +/- 2.219 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 74 Average Difference: -0.035 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 71 Average Difference: -0.142 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 0.838 ppm Count: 71 Average Difference: 0.092 +/- 0.839 ppm DATA CS_STAT_INFO CB RMS: 1.059 ppm Count: 67 Average Difference: -0.040 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 68 Average Difference: -0.016 +/- 0.481 ppm ############################################################################ For conformer 223: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.206 3.014 RESID 2 (Q): HA 5.249 5.249 5.472 -0.223 RESID 2 (Q): C 175.920 175.920 175.652 0.268 RESID 2 (Q): CA 55.080 55.080 54.595 0.485 RESID 2 (Q): CB 30.760 30.760 31.011 -0.251 RESID 2 (Q): H 8.900 8.900 8.370 0.530 RESID 3 (I): N 115.340 115.340 114.577 0.763 RESID 3 (I): HA 4.213 4.213 4.090 0.123 RESID 3 (I): C 172.450 172.450 173.416 -0.966 RESID 3 (I): CA 59.570 59.570 59.176 0.394 RESID 3 (I): CB 42.210 42.210 41.974 0.236 RESID 3 (I): H 8.320 8.320 8.609 -0.289 RESID 4 (F): N 118.110 118.110 118.542 -0.432 RESID 4 (F): HA 5.630 5.630 5.327 0.303 RESID 4 (F): C 175.320 175.320 174.881 0.439 RESID 4 (F): CA 55.210 55.210 55.252 -0.042 RESID 4 (F): CB 41.480 41.480 41.603 -0.123 RESID 4 (F): H 8.610 8.610 8.137 0.473 RESID 5 (V): N 121.000 121.000 122.323 -1.323 RESID 5 (V): HA 4.725 4.725 4.688 0.037 RESID 5 (V): C 174.870 174.870 174.445 0.425 RESID 5 (V): CA 60.620 60.620 61.517 -0.896 RESID 5 (V): CB 34.230 34.230 34.055 0.175 RESID 5 (V): H 9.300 9.300 9.154 0.146 RESID 6 (K): N 127.520 127.520 128.004 -0.484 RESID 6 (K): HA 5.367 5.367 5.646 -0.279 RESID 6 (K): C 177.140 177.140 175.833 1.307 RESID 6 (K): CA 54.520 54.520 54.021 0.499 RESID 6 (K): CB 35.050 35.050 36.918 -1.868 RESID 6 (K): H 8.820 8.820 9.273 -0.453 RESID 7 (T): N 115.400 115.400 115.604 -0.204 RESID 7 (T): HA 4.970 4.970 4.790 0.180 RESID 7 (T): C 176.910 176.910 176.552 0.358 RESID 7 (T): CA 60.470 60.470 59.577 0.893 RESID 7 (T): CB 70.630 70.630 70.990 -0.360 RESID 7 (T): H 8.730 8.730 8.100 0.630 RESID 8 (L): N 121.330 121.330 120.503 0.827 RESID 8 (L): HA 4.310 4.310 4.462 -0.152 RESID 8 (L): C 178.800 178.800 178.279 0.521 RESID 8 (L): CA 57.580 57.580 57.402 0.178 RESID 8 (L): CB 41.970 41.970 41.802 0.168 RESID 8 (L): H 9.100 9.100 8.875 0.225 RESID 9 (T): N 105.590 105.590 109.995 -4.405 RESID 9 (T): HA 4.428 4.428 4.289 0.139 RESID 9 (T): C 175.520 175.520 175.815 -0.295 RESID 9 (T): CA 61.400 61.400 62.316 -0.916 RESID 9 (T): CB 69.140 69.140 69.323 -0.183 RESID 9 (T): H 7.630 7.630 7.749 -0.119 RESID 10 (G): N 108.890 108.890 111.359 -2.469 RESID 10 (G): C 174.070 174.070 173.321 0.749 RESID 10 (G): CA 45.460 45.460 45.065 0.395 RESID 10 (G): H 7.810 7.810 7.656 0.154 RESID 11 (K): N 121.600 121.600 121.112 0.488 RESID 11 (K): HA 4.361 4.361 4.416 -0.055 RESID 11 (K): C 175.940 175.940 175.504 0.436 RESID 11 (K): CA 56.280 56.280 55.971 0.309 RESID 11 (K): CB 33.200 33.200 33.626 -0.426 RESID 11 (K): H 7.280 7.280 7.751 -0.471 RESID 12 (T): N 120.440 120.440 121.206 -0.766 RESID 12 (T): HA 5.046 5.046 5.316 -0.270 RESID 12 (T): C 174.320 174.320 174.492 -0.172 RESID 12 (T): CA 62.390 62.390 61.634 0.756 RESID 12 (T): CB 69.910 69.910 69.651 0.259 RESID 12 (T): H 8.650 8.650 8.106 0.544 RESID 13 (I): N 127.110 127.110 125.220 1.890 RESID 13 (I): HA 4.544 4.544 4.604 -0.060 RESID 13 (I): C 175.220 175.220 174.690 0.530 RESID 13 (I): CA 59.980 59.980 59.254 0.726 RESID 13 (I): CB 40.950 40.950 39.924 1.026 RESID 13 (I): H 9.450 9.450 9.107 0.343 RESID 14 (T): N 121.520 121.520 121.498 0.022 RESID 14 (T): HA 4.964 4.964 5.012 -0.048 RESID 14 (T): C 173.790 173.790 173.907 -0.117 RESID 14 (T): CA 61.940 61.940 62.341 -0.401 RESID 14 (T): CB 69.650 69.650 69.800 -0.150 RESID 14 (T): H 8.710 8.710 8.609 0.101 RESID 15 (L): N 124.800 124.800 125.550 -0.750 RESID 15 (L): HA 4.780 4.780 4.829 -0.049 RESID 15 (L): C 174.670 174.670 175.320 -0.650 RESID 15 (L): CA 52.830 52.830 53.676 -0.846 RESID 15 (L): CB 47.070 47.070 44.968 2.102 RESID 15 (L): H 8.710 8.710 8.691 0.019 RESID 16 (E): N 122.160 122.160 125.589 -3.429 RESID 16 (E): HA 4.917 4.917 5.027 -0.110 RESID 16 (E): C 175.860 175.860 176.012 -0.152 RESID 16 (E): CA 54.820 54.820 55.986 -1.166 RESID 16 (E): CB 29.450 29.450 30.422 -0.972 RESID 16 (E): H 8.140 8.140 8.743 -0.603 RESID 17 (V): N 117.210 117.210 120.835 -3.625 RESID 17 (V): HA 4.714 4.714 5.000 -0.286 RESID 17 (V): C 174.160 174.160 174.532 -0.372 RESID 17 (V): CA 58.430 58.430 58.797 -0.367 RESID 17 (V): CB 36.400 36.400 35.440 0.961 RESID 17 (V): H 8.900 8.900 9.025 -0.125 RESID 18 (E): N 118.990 118.990 122.987 -3.997 RESID 18 (E): HA 5.079 5.079 4.903 0.176 RESID 18 (E): C 176.160 176.160 175.280 0.880 RESID 18 (E): CA 52.720 52.720 52.732 -0.012 RESID 18 (E): CB 30.310 30.310 30.899 -0.589 RESID 18 (E): H 8.640 8.640 8.607 0.033 RESID 19 (P): HA 4.141 4.141 4.430 -0.289 RESID 19 (P): C 175.310 175.310 177.131 -1.821 RESID 19 (P): CA 65.470 65.470 64.956 0.514 RESID 19 (P): CB 31.950 31.950 32.222 -0.272 RESID 20 (S): N 103.400 103.400 111.066 -7.666 RESID 20 (S): HA 4.370 4.370 4.348 0.022 RESID 20 (S): C 174.660 174.660 174.130 0.530 RESID 20 (S): CA 57.400 57.400 58.262 -0.862 RESID 20 (S): CB 63.370 63.370 62.879 0.491 RESID 20 (S): H 7.040 7.040 8.037 -0.997 RESID 21 (D): N 123.480 123.480 124.082 -0.602 RESID 21 (D): HA 4.695 4.695 4.712 -0.017 RESID 21 (D): C 176.360 176.360 175.818 0.542 RESID 21 (D): CA 55.700 55.700 55.064 0.636 RESID 21 (D): CB 40.800 40.800 41.282 -0.482 RESID 21 (D): H 8.030 8.030 7.649 0.381 RESID 22 (T): N 108.800 108.800 113.745 -4.945 RESID 22 (T): HA 4.920 4.920 4.765 0.155 RESID 22 (T): C 176.750 176.750 176.371 0.379 RESID 22 (T): CA 59.690 59.690 60.976 -1.286 RESID 22 (T): CB 71.200 71.200 70.362 0.838 RESID 22 (T): H 7.900 7.900 8.399 -0.499 RESID 23 (I): N 121.190 121.190 122.913 -1.723 RESID 23 (I): HA 3.657 3.657 3.703 -0.046 RESID 23 (I): C 179.040 179.040 177.848 1.192 RESID 23 (I): CA 62.260 62.260 63.226 -0.966 RESID 23 (I): CB 34.350 34.350 35.994 -1.644 RESID 23 (I): H 8.560 8.560 8.669 -0.109 RESID 24 (E): N 120.830 120.830 120.563 0.267 RESID 24 (E): HA 3.917 3.917 3.896 0.021 RESID 24 (E): C 178.640 178.640 178.942 -0.302 RESID 24 (E): CA 60.220 60.220 59.886 0.334 RESID 24 (E): CB 28.280 28.280 29.516 -1.236 RESID 24 (E): H 9.760 9.760 7.960 1.800 RESID 25 (N): N 120.570 120.570 118.139 2.431 RESID 25 (N): HA 4.525 4.525 4.467 0.058 RESID 25 (N): C 178.380 178.380 177.791 0.589 RESID 25 (N): CA 56.060 56.060 56.291 -0.231 RESID 25 (N): CB 38.450 38.450 38.622 -0.172 RESID 25 (N): H 7.920 7.920 7.764 0.156 RESID 26 (V): N 121.710 121.710 120.673 1.037 RESID 26 (V): HA 3.397 3.397 3.593 -0.196 RESID 26 (V): C 177.950 177.950 177.947 0.003 RESID 26 (V): CA 67.660 67.660 67.075 0.585 RESID 26 (V): CB 30.840 30.840 31.520 -0.680 RESID 26 (V): H 8.070 8.070 8.433 -0.363 RESID 27 (K): N 118.860 118.860 119.934 -1.074 RESID 27 (K): HA 4.580 4.580 4.161 0.419 RESID 27 (K): C 180.550 180.550 178.970 1.580 RESID 27 (K): CA 59.250 59.250 59.551 -0.301 RESID 27 (K): CB 33.730 33.730 32.277 1.453 RESID 27 (K): H 8.560 8.560 8.124 0.436 RESID 28 (A): N 123.440 123.440 122.701 0.739 RESID 28 (A): HA 4.160 4.160 3.976 0.184 RESID 28 (A): C 180.300 180.300 179.125 1.175 RESID 28 (A): CA 55.370 55.370 55.308 0.062 RESID 28 (A): CB 17.710 17.710 18.325 -0.615 RESID 28 (A): H 8.060 8.060 8.414 -0.354 RESID 29 (K): N 119.940 119.940 118.827 1.113 RESID 29 (K): HA 4.207 4.207 4.052 0.155 RESID 29 (K): C 180.320 180.320 178.925 1.395 RESID 29 (K): CA 59.650 59.650 59.261 0.389 RESID 29 (K): CB 33.290 33.290 32.486 0.804 RESID 29 (K): H 7.850 7.850 7.993 -0.143 RESID 30 (I): N 121.080 121.080 118.975 2.105 RESID 30 (I): HA 3.507 3.507 3.646 -0.139 RESID 30 (I): C 178.310 178.310 177.822 0.488 RESID 30 (I): CA 66.150 66.150 64.597 1.553 RESID 30 (I): CB 36.800 36.800 38.131 -1.331 RESID 30 (I): H 8.280 8.280 8.268 0.012 RESID 31 (Q): N 123.490 123.490 119.640 3.850 RESID 31 (Q): HA 3.829 3.829 4.017 -0.188 RESID 31 (Q): C 178.890 178.890 178.032 0.858 RESID 31 (Q): CA 60.000 60.000 58.394 1.606 RESID 31 (Q): CB 27.720 27.720 27.592 0.128 RESID 31 (Q): H 8.580 8.580 8.304 0.276 RESID 32 (D): N 119.360 119.360 119.574 -0.214 RESID 32 (D): HA 4.354 4.354 4.468 -0.114 RESID 32 (D): C 177.250 177.250 177.480 -0.230 RESID 32 (D): CA 57.190 57.190 56.321 0.869 RESID 32 (D): CB 40.580 40.580 40.718 -0.138 RESID 32 (D): H 8.010 8.010 7.862 0.148 RESID 33 (K): N 115.130 115.130 118.078 -2.948 RESID 33 (K): HA 4.337 4.337 4.344 -0.007 RESID 33 (K): C 177.870 177.870 177.990 -0.120 RESID 33 (K): CA 58.050 58.050 57.930 0.120 RESID 33 (K): CB 34.170 34.170 34.241 -0.071 RESID 33 (K): H 7.430 7.430 7.422 0.008 RESID 34 (E): N 113.870 113.870 115.798 -1.928 RESID 34 (E): HA 4.625 4.625 4.455 0.170 RESID 34 (E): C 177.840 177.840 177.360 0.480 RESID 34 (E): CA 55.170 55.170 56.387 -1.217 RESID 34 (E): CB 32.660 32.660 31.319 1.341 RESID 34 (E): H 8.740 8.740 7.968 0.772 RESID 35 (G): N 108.650 108.650 109.559 -0.909 RESID 35 (G): C 173.960 173.960 174.079 -0.119 RESID 35 (G): CA 46.080 46.080 45.836 0.244 RESID 35 (G): H 8.530 8.530 8.485 0.045 RESID 36 (I): N 119.880 119.880 122.200 -2.320 RESID 36 (I): HA 4.445 4.445 4.397 0.048 RESID 36 (I): C 173.590 173.590 174.125 -0.535 RESID 36 (I): CA 57.750 57.750 57.765 -0.015 RESID 36 (I): CB 40.580 40.580 39.566 1.014 RESID 36 (I): H 6.150 6.150 7.599 -1.449 RESID 37 (P): HA 4.634 4.634 4.754 -0.120 RESID 37 (P): C 176.940 176.940 175.928 1.012 RESID 37 (P): CA 61.660 61.660 61.242 0.418 RESID 37 (P): CB 31.850 31.850 31.455 0.395 RESID 38 (P): HA 4.117 4.117 4.269 -0.152 RESID 38 (P): C 178.320 178.320 178.203 0.117 RESID 38 (P): CA 66.260 66.260 65.249 1.011 RESID 38 (P): CB 32.890 32.890 31.783 1.107 RESID 39 (D): N 113.380 113.380 117.313 -3.933 RESID 39 (D): HA 4.430 4.430 4.442 -0.012 RESID 39 (D): C 177.090 177.090 177.806 -0.716 RESID 39 (D): CA 55.640 55.640 56.796 -1.156 RESID 39 (D): CB 39.540 39.540 40.617 -1.077 RESID 39 (D): H 8.550 8.550 8.530 0.020 RESID 40 (Q): N 116.780 116.780 117.040 -0.260 RESID 40 (Q): HA 4.464 4.464 4.381 0.083 RESID 40 (Q): C 175.380 175.380 175.411 -0.031 RESID 40 (Q): CA 55.640 55.640 55.734 -0.094 RESID 40 (Q): CB 30.140 30.140 29.262 0.878 RESID 40 (Q): H 7.820 7.820 7.892 -0.072 RESID 41 (Q): N 117.720 117.720 119.272 -1.552 RESID 41 (Q): HA 4.244 4.244 4.525 -0.281 RESID 41 (Q): C 176.300 176.300 174.728 1.572 RESID 41 (Q): CA 56.470 56.470 55.703 0.767 RESID 41 (Q): CB 31.650 31.650 30.695 0.955 RESID 41 (Q): H 7.480 7.480 7.440 0.040 RESID 42 (R): N 122.680 122.680 125.090 -2.410 RESID 42 (R): HA 4.500 4.500 4.656 -0.156 RESID 42 (R): C 174.050 174.050 173.983 0.067 RESID 42 (R): CA 55.050 55.050 55.082 -0.032 RESID 42 (R): CB 31.750 31.750 32.883 -1.133 RESID 42 (R): H 8.530 8.530 8.634 -0.104 RESID 43 (L): N 124.040 124.040 127.210 -3.170 RESID 43 (L): C 175.290 175.290 175.841 -0.551 RESID 43 (L): CA 52.980 52.980 53.552 -0.572 RESID 43 (L): CB 45.790 45.790 44.509 1.281 RESID 43 (L): H 8.820 8.820 8.811 0.009 RESID 44 (I): N 121.920 121.920 117.409 4.511 RESID 44 (I): HA 4.992 4.992 4.976 0.016 RESID 44 (I): C 176.060 176.060 173.479 2.581 RESID 44 (I): CA 58.980 58.980 60.147 -1.167 RESID 44 (I): CB 41.420 41.420 41.794 -0.374 RESID 44 (I): H 9.030 9.030 8.453 0.577 RESID 45 (F): N 125.390 125.390 128.258 -2.868 RESID 45 (F): HA 5.045 5.045 5.123 -0.078 RESID 45 (F): C 174.470 174.470 175.042 -0.572 RESID 45 (F): CA 57.020 57.020 55.631 1.389 RESID 45 (F): CB 43.760 43.760 43.045 0.715 RESID 45 (F): H 8.830 8.830 8.745 0.085 RESID 46 (A): N 132.200 132.200 130.554 1.646 RESID 46 (A): HA 3.690 3.690 3.745 -0.055 RESID 46 (A): C 177.290 177.290 178.358 -1.068 RESID 46 (A): CA 52.540 52.540 52.567 -0.027 RESID 46 (A): CB 16.570 16.570 16.664 -0.094 RESID 46 (A): H 8.810 8.810 8.688 0.122 RESID 47 (G): N 102.340 102.340 105.465 -3.125 RESID 47 (G): C 173.810 173.810 174.061 -0.251 RESID 47 (G): CA 45.350 45.350 45.754 -0.404 RESID 47 (G): H 8.130 8.130 8.720 -0.590 RESID 48 (K): N 121.570 121.570 119.739 1.831 RESID 48 (K): HA 4.622 4.622 4.553 0.069 RESID 48 (K): C 174.700 174.700 175.148 -0.448 RESID 48 (K): CA 54.550 54.550 55.085 -0.535 RESID 48 (K): CB 34.530 34.530 35.469 -0.939 RESID 48 (K): H 7.980 7.980 7.652 0.328 RESID 49 (Q): N 122.410 122.410 124.435 -2.025 RESID 49 (Q): HA 4.560 4.560 4.049 0.511 RESID 49 (Q): C 175.670 175.670 175.562 0.108 RESID 49 (Q): CA 55.740 55.740 56.952 -1.212 RESID 49 (Q): CB 29.000 29.000 28.179 0.821 RESID 49 (Q): H 8.600 8.600 8.643 -0.043 RESID 50 (L): N 125.520 125.520 130.762 -5.242 RESID 50 (L): HA 4.090 4.090 4.117 -0.027 RESID 50 (L): C 176.660 176.660 175.715 0.945 RESID 50 (L): CA 54.240 54.240 53.818 0.422 RESID 50 (L): CB 41.570 41.570 42.050 -0.480 RESID 50 (L): H 8.530 8.530 8.474 0.056 RESID 51 (E): N 122.940 122.940 122.741 0.199 RESID 51 (E): HA 4.488 4.488 4.565 -0.077 RESID 51 (E): C 175.870 175.870 177.009 -1.139 RESID 51 (E): CA 55.960 55.960 55.151 0.809 RESID 51 (E): CB 31.570 31.570 31.766 -0.196 RESID 51 (E): H 8.400 8.400 8.190 0.210 RESID 52 (D): N 120.030 120.030 123.629 -3.599 RESID 52 (D): HA 4.359 4.359 4.440 -0.081 RESID 52 (D): C 177.330 177.330 178.069 -0.739 RESID 52 (D): CA 56.960 56.960 58.548 -1.588 RESID 52 (D): CB 40.850 40.850 40.766 0.084 RESID 52 (D): H 8.160 8.160 8.907 -0.747 RESID 53 (G): N 106.660 106.660 104.499 2.161 RESID 53 (G): C 174.870 174.870 174.979 -0.109 RESID 53 (G): CA 45.170 45.170 44.846 0.324 RESID 53 (G): H 9.390 9.390 8.275 1.115 RESID 54 (R): N 119.050 119.050 119.813 -0.763 RESID 54 (R): HA 4.695 4.695 4.769 -0.074 RESID 54 (R): C 175.350 175.350 175.744 -0.394 RESID 54 (R): CA 54.390 54.390 53.157 1.233 RESID 54 (R): CB 32.650 32.650 31.404 1.246 RESID 54 (R): H 7.460 7.460 7.438 0.022 RESID 55 (T): N 108.400 108.400 110.722 -2.322 RESID 55 (T): HA 5.240 5.240 5.027 0.213 RESID 55 (T): C 176.560 176.560 176.130 0.430 RESID 55 (T): CA 59.690 59.690 59.844 -0.154 RESID 55 (T): CB 72.260 72.260 71.602 0.658 RESID 55 (T): H 8.730 8.730 9.022 -0.292 RESID 56 (L): N 117.920 117.920 122.195 -4.275 RESID 56 (L): HA 4.060 4.060 3.994 0.066 RESID 56 (L): C 180.810 180.810 178.780 2.030 RESID 56 (L): CA 58.710 58.710 58.789 -0.080 RESID 56 (L): CB 40.370 40.370 41.489 -1.119 RESID 56 (L): H 8.140 8.140 9.201 -1.061 RESID 57 (S): N 113.330 113.330 114.245 -0.915 RESID 57 (S): HA 4.370 4.370 4.127 0.243 RESID 57 (S): C 178.310 178.310 177.053 1.257 RESID 57 (S): CA 61.080 61.080 61.553 -0.473 RESID 57 (S): CB 62.530 62.530 63.013 -0.483 RESID 57 (S): H 8.470 8.470 8.338 0.132 RESID 58 (D): N 124.190 124.190 122.689 1.501 RESID 58 (D): HA 4.296 4.296 4.314 -0.018 RESID 58 (D): C 177.400 177.400 177.675 -0.275 RESID 58 (D): CA 57.180 57.180 56.851 0.329 RESID 58 (D): CB 40.100 40.100 40.530 -0.430 RESID 58 (D): H 7.930 7.930 7.639 0.291 RESID 59 (Y): N 115.510 115.510 115.781 -0.271 RESID 59 (Y): HA 4.670 4.670 4.584 0.086 RESID 59 (Y): C 174.700 174.700 174.920 -0.220 RESID 59 (Y): CA 58.250 58.250 57.396 0.854 RESID 59 (Y): CB 40.070 40.070 37.715 2.355 RESID 59 (Y): H 7.250 7.250 7.667 -0.417 RESID 60 (N): N 115.900 115.900 117.842 -1.942 RESID 60 (N): HA 4.355 4.355 4.374 -0.019 RESID 60 (N): C 174.340 174.340 174.522 -0.182 RESID 60 (N): CA 54.120 54.120 54.203 -0.083 RESID 60 (N): CB 37.410 37.410 37.337 0.073 RESID 60 (N): H 8.150 8.150 7.704 0.446 RESID 61 (I): N 118.600 118.600 119.237 -0.637 RESID 61 (I): HA 3.393 3.393 3.962 -0.569 RESID 61 (I): C 174.610 174.610 174.541 0.069 RESID 61 (I): CA 62.420 62.420 61.304 1.116 RESID 61 (I): CB 36.740 36.740 38.370 -1.630 RESID 61 (I): H 7.250 7.250 8.229 -0.979 RESID 62 (Q): N 124.740 124.740 125.171 -0.431 RESID 62 (Q): HA 4.506 4.506 4.788 -0.282 RESID 62 (Q): C 175.970 175.970 175.205 0.765 RESID 62 (Q): CA 53.660 53.660 53.280 0.380 RESID 62 (Q): CB 31.650 31.650 32.457 -0.807 RESID 62 (Q): H 7.610 7.610 7.894 -0.284 RESID 63 (K): N 120.300 120.300 120.570 -0.270 RESID 63 (K): HA 4.001 4.001 4.076 -0.075 RESID 63 (K): C 175.810 175.810 177.368 -1.558 RESID 63 (K): CA 57.790 57.790 57.697 0.093 RESID 63 (K): CB 32.650 32.650 31.982 0.668 RESID 63 (K): H 8.490 8.490 8.583 -0.093 RESID 64 (E): N 113.950 113.950 118.951 -5.001 RESID 64 (E): HA 3.465 3.465 3.503 -0.038 RESID 64 (E): C 175.250 175.250 176.048 -0.798 RESID 64 (E): CA 57.890 57.890 57.405 0.485 RESID 64 (E): CB 25.900 25.900 28.788 -2.888 RESID 64 (E): H 9.280 9.280 8.786 0.494 RESID 65 (S): N 114.730 114.730 115.013 -0.283 RESID 65 (S): HA 4.640 4.640 4.452 0.188 RESID 65 (S): C 172.160 172.160 173.713 -1.553 RESID 65 (S): CA 60.890 60.890 60.699 0.191 RESID 65 (S): CB 64.910 64.910 64.159 0.751 RESID 65 (S): H 7.670 7.670 7.155 0.515 RESID 66 (T): N 117.110 117.110 118.913 -1.803 RESID 66 (T): HA 5.270 5.270 5.286 -0.016 RESID 66 (T): C 173.950 173.950 174.481 -0.531 RESID 66 (T): CA 62.340 62.340 61.773 0.567 RESID 66 (T): CB 70.080 70.080 70.213 -0.133 RESID 66 (T): H 8.730 8.730 8.547 0.183 RESID 67 (L): N 127.110 127.110 126.842 0.268 RESID 67 (L): HA 5.060 5.060 4.686 0.374 RESID 67 (L): C 175.770 175.770 175.448 0.322 RESID 67 (L): CA 53.900 53.900 54.278 -0.378 RESID 67 (L): CB 44.260 44.260 43.346 0.914 RESID 67 (L): H 9.410 9.410 9.250 0.160 RESID 68 (H): N 118.380 118.380 122.834 -4.454 RESID 68 (H): HA 5.240 5.240 5.568 -0.328 RESID 68 (H): C 173.150 173.150 173.640 -0.490 RESID 68 (H): CA 55.000 55.000 54.666 0.334 RESID 68 (H): CB 30.530 30.530 32.621 -2.091 RESID 68 (H): H 9.230 9.230 8.391 0.839 RESID 69 (L): N 124.460 124.460 128.562 -4.102 RESID 69 (L): HA 5.190 5.190 5.191 -0.001 RESID 69 (L): C 175.270 175.270 174.560 0.710 RESID 69 (L): CA 53.890 53.890 53.456 0.434 RESID 69 (L): CB 44.380 44.380 44.862 -0.482 RESID 69 (L): H 8.340 8.340 8.239 0.101 RESID 70 (V): N 126.940 126.940 126.428 0.512 RESID 70 (V): HA 4.350 4.350 4.426 -0.076 RESID 70 (V): C 174.000 174.000 174.164 -0.164 RESID 70 (V): CA 60.800 60.800 61.260 -0.460 RESID 70 (V): CB 34.910 34.910 36.331 -1.421 RESID 70 (V): H 9.200 9.200 8.993 0.207 RESID 71 (L): N 123.130 123.130 123.704 -0.574 RESID 71 (L): HA 5.060 5.060 5.076 -0.016 RESID 71 (L): C 177.830 177.830 177.516 0.314 RESID 71 (L): CA 53.940 53.940 52.856 1.083 RESID 71 (L): CB 42.850 42.850 42.681 0.169 RESID 71 (L): H 8.120 8.120 8.476 -0.356 RESID 72 (R): N 123.490 123.490 123.216 0.274 RESID 72 (R): HA 4.301 4.301 4.529 -0.228 RESID 72 (R): C 175.350 175.350 175.701 -0.351 RESID 72 (R): CA 55.610 55.610 56.111 -0.501 RESID 72 (R): CB 31.350 31.350 31.445 -0.095 RESID 72 (R): H 8.580 8.580 8.327 0.253 N HA C CA CB H RESID 3 (I): 0.763 0.123 -0.966 0.394 0.236 -0.289 RESID 4 (F): -0.432 0.303 0.439 -0.042 -0.123 0.473 RESID 5 (V): -1.323 0.037 0.425 -0.896 0.175 0.146 RESID 6 (K): -0.484 -0.279 1.307 0.499 -1.868 -0.453 RESID 7 (T): -0.204 0.180 0.358 0.893 -0.360 0.630 RESID 8 (L): 0.827 -0.152 0.521 0.178 0.168 0.225 RESID 9 (T): -4.405 0.139 -0.295 -0.916 -0.183 -0.119 RESID 10 (G): -2.469 ----- 0.749 0.395 ----- 0.154 RESID 11 (K): 0.488 -0.055 0.436 0.309 -0.426 -0.471 RESID 12 (T): -0.766 -0.270 -0.172 0.756 0.259 0.544 RESID 13 (I): 1.890 -0.060 0.530 0.726 1.026 0.343 RESID 14 (T): 0.022 -0.048 -0.117 -0.401 -0.150 0.101 RESID 15 (L): -0.750 -0.049 -0.650 -0.846 2.102 0.019 RESID 16 (E): -3.429 -0.110 -0.152 -1.166 -0.972 -0.603 RESID 17 (V): -3.625 -0.286 -0.372 -0.367 0.961 -0.125 RESID 18 (E): -3.997 0.176 0.880 -0.012 -0.589 0.033 RESID 19 (P): ----- -0.289 -1.821 0.514 -0.272 ----- RESID 20 (S): -7.666 0.022 0.530 -0.862 0.491 -0.997 RESID 21 (D): -0.602 -0.017 0.542 0.636 -0.482 0.381 RESID 22 (T): -4.945 0.155 0.379 -1.286 0.838 -0.499 RESID 23 (I): -1.723 -0.046 1.192 -0.966 -1.644 -0.109 RESID 24 (E): 0.267 0.021 -0.302 0.334 -1.236 1.800 RESID 25 (N): 2.431 0.058 0.589 -0.231 -0.172 0.156 RESID 26 (V): 1.037 -0.196 0.003 0.585 -0.680 -0.363 RESID 27 (K): -1.074 0.419 1.580 -0.301 1.453 0.436 RESID 28 (A): 0.739 0.184 1.175 0.062 -0.615 -0.354 RESID 29 (K): 1.113 0.155 1.395 0.389 0.804 -0.143 RESID 30 (I): 2.105 -0.139 0.488 1.553 -1.331 0.012 RESID 31 (Q): 3.850 -0.188 0.858 1.606 0.128 0.276 RESID 32 (D): -0.214 -0.114 -0.230 0.869 -0.138 0.148 RESID 33 (K): -2.948 -0.007 -0.120 0.120 -0.071 0.008 RESID 34 (E): -1.928 0.170 0.480 -1.217 1.341 0.772 RESID 35 (G): -0.909 ----- -0.119 0.244 ----- 0.045 RESID 36 (I): -2.320 0.048 -0.535 -0.015 1.014 -1.449 RESID 37 (P): ----- -0.120 1.012 0.418 0.395 ----- RESID 38 (P): ----- -0.152 0.117 1.011 1.107 ----- RESID 39 (D): -3.933 -0.012 -0.716 -1.156 -1.077 0.020 RESID 40 (Q): -0.260 0.083 -0.031 -0.094 0.878 -0.072 RESID 41 (Q): -1.552 -0.281 1.572 0.767 0.955 0.040 RESID 42 (R): -2.410 -0.156 0.067 -0.032 -1.133 -0.104 RESID 43 (L): -3.170 ----- -0.551 -0.572 1.281 0.009 RESID 44 (I): 4.511 0.016 2.581 -1.167 -0.374 0.577 RESID 45 (F): -2.868 -0.078 -0.572 1.389 0.715 0.085 RESID 46 (A): 1.646 -0.055 -1.068 -0.027 -0.094 0.122 RESID 47 (G): -3.125 ----- -0.251 -0.404 ----- -0.590 RESID 48 (K): 1.831 0.069 -0.448 -0.535 -0.939 0.328 RESID 49 (Q): -2.025 0.511 0.108 -1.212 0.821 -0.043 RESID 50 (L): -5.242 -0.027 0.945 0.422 -0.480 0.056 RESID 51 (E): 0.199 -0.077 -1.139 0.809 -0.196 0.210 RESID 52 (D): -3.599 -0.081 -0.739 -1.588 0.084 -0.747 RESID 53 (G): 2.161 ----- -0.109 0.324 ----- 1.115 RESID 54 (R): -0.763 -0.074 -0.394 1.233 1.246 0.022 RESID 55 (T): -2.322 0.213 0.430 -0.154 0.658 -0.292 RESID 56 (L): -4.275 0.066 2.030 -0.080 -1.119 -1.061 RESID 57 (S): -0.915 0.243 1.257 -0.473 -0.483 0.132 RESID 58 (D): 1.501 -0.018 -0.275 0.329 -0.430 0.291 RESID 59 (Y): -0.271 0.086 -0.220 0.854 2.355 -0.417 RESID 60 (N): -1.942 -0.019 -0.182 -0.083 0.073 0.446 RESID 61 (I): -0.637 -0.569 0.069 1.116 -1.630 -0.979 RESID 62 (Q): -0.431 -0.282 0.765 0.380 -0.807 -0.284 RESID 63 (K): -0.270 -0.075 -1.558 0.093 0.668 -0.093 RESID 64 (E): -5.001 -0.038 -0.798 0.485 -2.888 0.494 RESID 65 (S): -0.283 0.188 -1.553 0.191 0.751 0.515 RESID 66 (T): -1.803 -0.016 -0.531 0.567 -0.133 0.183 RESID 67 (L): 0.268 0.374 0.322 -0.378 0.914 0.160 RESID 68 (H): -4.454 -0.328 -0.490 0.334 -2.091 0.839 RESID 69 (L): -4.102 -0.001 0.710 0.434 -0.482 0.101 RESID 70 (V): 0.512 -0.076 -0.164 -0.460 -1.421 0.207 RESID 71 (L): -0.574 -0.016 0.314 1.083 0.169 -0.356 RESID 72 (R): 0.274 -0.228 -0.351 -0.501 -0.095 0.253 DATA CS_STAT_INFO N RMS: 2.554 ppm Count: 68 Average Difference: 1.044 +/- 2.348 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 74 Average Difference: -0.019 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.826 ppm Count: 71 Average Difference: -0.133 +/- 0.821 ppm DATA CS_STAT_INFO CA RMS: 0.729 ppm Count: 71 Average Difference: -0.075 +/- 0.730 ppm DATA CS_STAT_INFO CB RMS: 0.982 ppm Count: 67 Average Difference: 0.050 +/- 0.988 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 68 Average Difference: -0.036 +/- 0.505 ppm ############################################################################ For conformer 224: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.667 2.553 RESID 2 (Q): HA 5.249 5.249 5.524 -0.275 RESID 2 (Q): C 175.920 175.920 175.149 0.771 RESID 2 (Q): CA 55.080 55.080 54.581 0.499 RESID 2 (Q): CB 30.760 30.760 31.162 -0.402 RESID 2 (Q): H 8.900 8.900 8.401 0.499 RESID 3 (I): N 115.340 115.340 114.416 0.924 RESID 3 (I): HA 4.213 4.213 4.142 0.071 RESID 3 (I): C 172.450 172.450 173.665 -1.215 RESID 3 (I): CA 59.570 59.570 59.311 0.259 RESID 3 (I): CB 42.210 42.210 42.148 0.062 RESID 3 (I): H 8.320 8.320 8.863 -0.543 RESID 4 (F): N 118.110 118.110 119.889 -1.779 RESID 4 (F): HA 5.630 5.630 5.319 0.311 RESID 4 (F): C 175.320 175.320 175.065 0.255 RESID 4 (F): CA 55.210 55.210 54.700 0.510 RESID 4 (F): CB 41.480 41.480 40.350 1.130 RESID 4 (F): H 8.610 8.610 8.607 0.003 RESID 5 (V): N 121.000 121.000 123.441 -2.441 RESID 5 (V): HA 4.725 4.725 4.612 0.113 RESID 5 (V): C 174.870 174.870 174.564 0.306 RESID 5 (V): CA 60.620 60.620 61.509 -0.889 RESID 5 (V): CB 34.230 34.230 33.817 0.413 RESID 5 (V): H 9.300 9.300 9.402 -0.102 RESID 6 (K): N 127.520 127.520 129.620 -2.100 RESID 6 (K): HA 5.367 5.367 5.020 0.347 RESID 6 (K): C 177.140 177.140 176.118 1.022 RESID 6 (K): CA 54.520 54.520 54.718 -0.198 RESID 6 (K): CB 35.050 35.050 34.623 0.427 RESID 6 (K): H 8.820 8.820 9.258 -0.438 RESID 7 (T): N 115.400 115.400 119.338 -3.938 RESID 7 (T): HA 4.970 4.970 4.455 0.515 RESID 7 (T): C 176.910 176.910 176.142 0.768 RESID 7 (T): CA 60.470 60.470 61.075 -0.605 RESID 7 (T): CB 70.630 70.630 70.562 0.068 RESID 7 (T): H 8.730 8.730 8.165 0.565 RESID 8 (L): N 121.330 121.330 121.735 -0.405 RESID 8 (L): HA 4.310 4.310 4.100 0.210 RESID 8 (L): C 178.800 178.800 178.563 0.237 RESID 8 (L): CA 57.580 57.580 57.495 0.085 RESID 8 (L): CB 41.970 41.970 41.834 0.136 RESID 8 (L): H 9.100 9.100 8.880 0.220 RESID 9 (T): N 105.590 105.590 107.624 -2.034 RESID 9 (T): HA 4.428 4.428 4.327 0.101 RESID 9 (T): C 175.520 175.520 175.985 -0.465 RESID 9 (T): CA 61.400 61.400 61.737 -0.337 RESID 9 (T): CB 69.140 69.140 68.614 0.526 RESID 9 (T): H 7.630 7.630 7.855 -0.225 RESID 10 (G): N 108.890 108.890 110.317 -1.427 RESID 10 (G): C 174.070 174.070 174.771 -0.701 RESID 10 (G): CA 45.460 45.460 45.630 -0.170 RESID 10 (G): H 7.810 7.810 7.918 -0.108 RESID 11 (K): N 121.600 121.600 120.157 1.443 RESID 11 (K): HA 4.361 4.361 4.432 -0.071 RESID 11 (K): C 175.940 175.940 175.654 0.286 RESID 11 (K): CA 56.280 56.280 55.794 0.486 RESID 11 (K): CB 33.200 33.200 33.549 -0.349 RESID 11 (K): H 7.280 7.280 7.526 -0.246 RESID 12 (T): N 120.440 120.440 116.072 4.368 RESID 12 (T): HA 5.046 5.046 4.941 0.105 RESID 12 (T): C 174.320 174.320 174.500 -0.180 RESID 12 (T): CA 62.390 62.390 61.690 0.700 RESID 12 (T): CB 69.910 69.910 70.312 -0.402 RESID 12 (T): H 8.650 8.650 8.308 0.342 RESID 13 (I): N 127.110 127.110 122.438 4.672 RESID 13 (I): HA 4.544 4.544 4.825 -0.281 RESID 13 (I): C 175.220 175.220 174.645 0.575 RESID 13 (I): CA 59.980 59.980 59.464 0.516 RESID 13 (I): CB 40.950 40.950 40.926 0.024 RESID 13 (I): H 9.450 9.450 8.870 0.580 RESID 14 (T): N 121.520 121.520 122.909 -1.389 RESID 14 (T): HA 4.964 4.964 5.295 -0.331 RESID 14 (T): C 173.790 173.790 174.183 -0.393 RESID 14 (T): CA 61.940 61.940 61.914 0.026 RESID 14 (T): CB 69.650 69.650 69.971 -0.321 RESID 14 (T): H 8.710 8.710 8.340 0.370 RESID 15 (L): N 124.800 124.800 126.985 -2.185 RESID 15 (L): HA 4.780 4.780 4.769 0.011 RESID 15 (L): C 174.670 174.670 175.351 -0.681 RESID 15 (L): CA 52.830 52.830 53.478 -0.648 RESID 15 (L): CB 47.070 47.070 45.693 1.377 RESID 15 (L): H 8.710 8.710 9.048 -0.338 RESID 16 (E): N 122.160 122.160 121.540 0.620 RESID 16 (E): HA 4.917 4.917 5.419 -0.502 RESID 16 (E): C 175.860 175.860 175.965 -0.105 RESID 16 (E): CA 54.820 54.820 55.610 -0.790 RESID 16 (E): CB 29.450 29.450 31.246 -1.796 RESID 16 (E): H 8.140 8.140 8.689 -0.549 RESID 17 (V): N 117.210 117.210 120.356 -3.146 RESID 17 (V): HA 4.714 4.714 4.825 -0.111 RESID 17 (V): C 174.160 174.160 174.382 -0.222 RESID 17 (V): CA 58.430 58.430 59.599 -1.169 RESID 17 (V): CB 36.400 36.400 35.617 0.783 RESID 17 (V): H 8.900 8.900 8.809 0.091 RESID 18 (E): N 118.990 118.990 120.919 -1.929 RESID 18 (E): HA 5.079 5.079 4.834 0.245 RESID 18 (E): C 176.160 176.160 175.796 0.364 RESID 18 (E): CA 52.720 52.720 53.275 -0.555 RESID 18 (E): CB 30.310 30.310 30.612 -0.302 RESID 18 (E): H 8.640 8.640 9.200 -0.560 RESID 19 (P): HA 4.141 4.141 4.258 -0.117 RESID 19 (P): C 175.310 175.310 177.450 -2.140 RESID 19 (P): CA 65.470 65.470 65.193 0.277 RESID 19 (P): CB 31.950 31.950 31.762 0.188 RESID 20 (S): N 103.400 103.400 112.061 -8.661 RESID 20 (S): HA 4.370 4.370 4.396 -0.026 RESID 20 (S): C 174.660 174.660 174.202 0.458 RESID 20 (S): CA 57.400 57.400 58.865 -1.465 RESID 20 (S): CB 63.370 63.370 63.149 0.221 RESID 20 (S): H 7.040 7.040 8.303 -1.263 RESID 21 (D): N 123.480 123.480 123.545 -0.065 RESID 21 (D): HA 4.695 4.695 4.600 0.095 RESID 21 (D): C 176.360 176.360 176.454 -0.094 RESID 21 (D): CA 55.700 55.700 55.351 0.349 RESID 21 (D): CB 40.800 40.800 41.205 -0.405 RESID 21 (D): H 8.030 8.030 7.497 0.533 RESID 22 (T): N 108.800 108.800 114.088 -5.288 RESID 22 (T): HA 4.920 4.920 4.959 -0.039 RESID 22 (T): C 176.750 176.750 176.481 0.269 RESID 22 (T): CA 59.690 59.690 60.771 -1.081 RESID 22 (T): CB 71.200 71.200 70.360 0.840 RESID 22 (T): H 7.900 7.900 8.921 -1.021 RESID 23 (I): N 121.190 121.190 122.161 -0.971 RESID 23 (I): HA 3.657 3.657 3.745 -0.088 RESID 23 (I): C 179.040 179.040 177.622 1.418 RESID 23 (I): CA 62.260 62.260 63.176 -0.916 RESID 23 (I): CB 34.350 34.350 36.141 -1.791 RESID 23 (I): H 8.560 8.560 8.799 -0.239 RESID 24 (E): N 120.830 120.830 122.104 -1.274 RESID 24 (E): HA 3.917 3.917 3.924 -0.007 RESID 24 (E): C 178.640 178.640 178.340 0.300 RESID 24 (E): CA 60.220 60.220 60.209 0.011 RESID 24 (E): CB 28.280 28.280 29.371 -1.091 RESID 24 (E): H 9.760 9.760 8.322 1.438 RESID 25 (N): N 120.570 120.570 118.879 1.691 RESID 25 (N): HA 4.525 4.525 4.384 0.141 RESID 25 (N): C 178.380 178.380 178.016 0.364 RESID 25 (N): CA 56.060 56.060 56.237 -0.177 RESID 25 (N): CB 38.450 38.450 38.386 0.064 RESID 25 (N): H 7.920 7.920 7.812 0.108 RESID 26 (V): N 121.710 121.710 120.227 1.483 RESID 26 (V): HA 3.397 3.397 3.581 -0.184 RESID 26 (V): C 177.950 177.950 177.792 0.158 RESID 26 (V): CA 67.660 67.660 66.317 1.343 RESID 26 (V): CB 30.840 30.840 30.795 0.045 RESID 26 (V): H 8.070 8.070 8.086 -0.016 RESID 27 (K): N 118.860 118.860 119.864 -1.004 RESID 27 (K): HA 4.580 4.580 4.159 0.421 RESID 27 (K): C 180.550 180.550 179.136 1.414 RESID 27 (K): CA 59.250 59.250 59.685 -0.435 RESID 27 (K): CB 33.730 33.730 32.271 1.459 RESID 27 (K): H 8.560 8.560 8.300 0.260 RESID 28 (A): N 123.440 123.440 121.573 1.867 RESID 28 (A): HA 4.160 4.160 4.210 -0.050 RESID 28 (A): C 180.300 180.300 179.189 1.111 RESID 28 (A): CA 55.370 55.370 54.463 0.907 RESID 28 (A): CB 17.710 17.710 18.578 -0.868 RESID 28 (A): H 8.060 8.060 8.441 -0.381 RESID 29 (K): N 119.940 119.940 119.397 0.543 RESID 29 (K): HA 4.207 4.207 4.092 0.115 RESID 29 (K): C 180.320 180.320 178.870 1.450 RESID 29 (K): CA 59.650 59.650 59.005 0.645 RESID 29 (K): CB 33.290 33.290 32.598 0.692 RESID 29 (K): H 7.850 7.850 7.955 -0.105 RESID 30 (I): N 121.080 121.080 119.748 1.332 RESID 30 (I): HA 3.507 3.507 3.737 -0.230 RESID 30 (I): C 178.310 178.310 177.059 1.251 RESID 30 (I): CA 66.150 66.150 64.312 1.838 RESID 30 (I): CB 36.800 36.800 38.093 -1.293 RESID 30 (I): H 8.280 8.280 8.001 0.279 RESID 31 (Q): N 123.490 123.490 120.883 2.607 RESID 31 (Q): HA 3.829 3.829 4.004 -0.175 RESID 31 (Q): C 178.890 178.890 177.988 0.902 RESID 31 (Q): CA 60.000 60.000 59.238 0.762 RESID 31 (Q): CB 27.720 27.720 28.478 -0.758 RESID 31 (Q): H 8.580 8.580 7.992 0.588 RESID 32 (D): N 119.360 119.360 118.400 0.960 RESID 32 (D): HA 4.354 4.354 4.452 -0.098 RESID 32 (D): C 177.250 177.250 177.736 -0.486 RESID 32 (D): CA 57.190 57.190 56.446 0.744 RESID 32 (D): CB 40.580 40.580 40.742 -0.162 RESID 32 (D): H 8.010 8.010 7.822 0.188 RESID 33 (K): N 115.130 115.130 118.187 -3.057 RESID 33 (K): HA 4.337 4.337 4.396 -0.059 RESID 33 (K): C 177.870 177.870 178.062 -0.192 RESID 33 (K): CA 58.050 58.050 57.556 0.494 RESID 33 (K): CB 34.170 34.170 33.488 0.682 RESID 33 (K): H 7.430 7.430 7.722 -0.292 RESID 34 (E): N 113.870 113.870 115.203 -1.333 RESID 34 (E): HA 4.625 4.625 4.482 0.143 RESID 34 (E): C 177.840 177.840 177.447 0.393 RESID 34 (E): CA 55.170 55.170 56.387 -1.217 RESID 34 (E): CB 32.660 32.660 32.265 0.395 RESID 34 (E): H 8.740 8.740 7.987 0.753 RESID 35 (G): N 108.650 108.650 109.005 -0.355 RESID 35 (G): C 173.960 173.960 174.257 -0.297 RESID 35 (G): CA 46.080 46.080 45.580 0.500 RESID 35 (G): H 8.530 8.530 8.266 0.264 RESID 36 (I): N 119.880 119.880 122.501 -2.621 RESID 36 (I): HA 4.445 4.445 4.287 0.158 RESID 36 (I): C 173.590 173.590 174.166 -0.576 RESID 36 (I): CA 57.750 57.750 57.894 -0.144 RESID 36 (I): CB 40.580 40.580 38.411 2.169 RESID 36 (I): H 6.150 6.150 7.599 -1.449 RESID 37 (P): HA 4.634 4.634 4.494 0.140 RESID 37 (P): C 176.940 176.940 176.096 0.844 RESID 37 (P): CA 61.660 61.660 62.150 -0.490 RESID 37 (P): CB 31.850 31.850 31.143 0.707 RESID 38 (P): HA 4.117 4.117 4.122 -0.005 RESID 38 (P): C 178.320 178.320 178.037 0.283 RESID 38 (P): CA 66.260 66.260 65.807 0.453 RESID 38 (P): CB 32.890 32.890 31.943 0.947 RESID 39 (D): N 113.380 113.380 113.536 -0.156 RESID 39 (D): HA 4.430 4.430 4.445 -0.015 RESID 39 (D): C 177.090 177.090 177.132 -0.042 RESID 39 (D): CA 55.640 55.640 56.088 -0.448 RESID 39 (D): CB 39.540 39.540 40.665 -1.125 RESID 39 (D): H 8.550 8.550 8.406 0.144 RESID 40 (Q): N 116.780 116.780 116.928 -0.148 RESID 40 (Q): HA 4.464 4.464 4.396 0.068 RESID 40 (Q): C 175.380 175.380 175.666 -0.286 RESID 40 (Q): CA 55.640 55.640 55.722 -0.082 RESID 40 (Q): CB 30.140 30.140 29.621 0.519 RESID 40 (Q): H 7.820 7.820 8.056 -0.236 RESID 41 (Q): N 117.720 117.720 119.967 -2.247 RESID 41 (Q): HA 4.244 4.244 4.505 -0.261 RESID 41 (Q): C 176.300 176.300 175.028 1.272 RESID 41 (Q): CA 56.470 56.470 56.265 0.205 RESID 41 (Q): CB 31.650 31.650 29.375 2.275 RESID 41 (Q): H 7.480 7.480 7.200 0.280 RESID 42 (R): N 122.680 122.680 123.462 -0.782 RESID 42 (R): HA 4.500 4.500 4.656 -0.156 RESID 42 (R): C 174.050 174.050 174.619 -0.569 RESID 42 (R): CA 55.050 55.050 54.919 0.131 RESID 42 (R): CB 31.750 31.750 33.155 -1.405 RESID 42 (R): H 8.530 8.530 8.842 -0.312 RESID 43 (L): N 124.040 124.040 125.445 -1.405 RESID 43 (L): C 175.290 175.290 175.870 -0.580 RESID 43 (L): CA 52.980 52.980 53.577 -0.597 RESID 43 (L): CB 45.790 45.790 44.471 1.319 RESID 43 (L): H 8.820 8.820 8.797 0.023 RESID 44 (I): N 121.920 121.920 121.448 0.472 RESID 44 (I): HA 4.992 4.992 5.202 -0.210 RESID 44 (I): C 176.060 176.060 174.700 1.360 RESID 44 (I): CA 58.980 58.980 58.951 0.029 RESID 44 (I): CB 41.420 41.420 39.439 1.981 RESID 44 (I): H 9.030 9.030 8.955 0.075 RESID 45 (F): N 125.390 125.390 127.683 -2.293 RESID 45 (F): HA 5.045 5.045 4.906 0.139 RESID 45 (F): C 174.470 174.470 174.181 0.289 RESID 45 (F): CA 57.020 57.020 56.579 0.441 RESID 45 (F): CB 43.760 43.760 43.217 0.543 RESID 45 (F): H 8.830 8.830 8.909 -0.079 RESID 46 (A): N 132.200 132.200 128.520 3.680 RESID 46 (A): HA 3.690 3.690 3.667 0.023 RESID 46 (A): C 177.290 177.290 177.802 -0.512 RESID 46 (A): CA 52.540 52.540 52.670 -0.130 RESID 46 (A): CB 16.570 16.570 16.600 -0.030 RESID 46 (A): H 8.810 8.810 8.750 0.060 RESID 47 (G): N 102.340 102.340 106.150 -3.810 RESID 47 (G): C 173.810 173.810 174.370 -0.560 RESID 47 (G): CA 45.350 45.350 44.810 0.540 RESID 47 (G): H 8.130 8.130 8.428 -0.298 RESID 48 (K): N 121.570 121.570 123.284 -1.714 RESID 48 (K): HA 4.622 4.622 4.588 0.034 RESID 48 (K): C 174.700 174.700 175.326 -0.626 RESID 48 (K): CA 54.550 54.550 55.481 -0.931 RESID 48 (K): CB 34.530 34.530 34.161 0.369 RESID 48 (K): H 7.980 7.980 7.752 0.228 RESID 49 (Q): N 122.410 122.410 124.485 -2.075 RESID 49 (Q): HA 4.560 4.560 4.844 -0.284 RESID 49 (Q): C 175.670 175.670 175.566 0.104 RESID 49 (Q): CA 55.740 55.740 56.106 -0.366 RESID 49 (Q): CB 29.000 29.000 29.953 -0.953 RESID 49 (Q): H 8.600 8.600 8.638 -0.038 RESID 50 (L): N 125.520 125.520 127.022 -1.502 RESID 50 (L): HA 4.090 4.090 4.335 -0.245 RESID 50 (L): C 176.660 176.660 176.331 0.329 RESID 50 (L): CA 54.240 54.240 54.162 0.078 RESID 50 (L): CB 41.570 41.570 42.238 -0.668 RESID 50 (L): H 8.530 8.530 8.430 0.100 RESID 51 (E): N 122.940 122.940 124.056 -1.116 RESID 51 (E): HA 4.488 4.488 4.378 0.110 RESID 51 (E): C 175.870 175.870 177.139 -1.269 RESID 51 (E): CA 55.960 55.960 55.361 0.599 RESID 51 (E): CB 31.570 31.570 31.969 -0.399 RESID 51 (E): H 8.400 8.400 8.411 -0.011 RESID 52 (D): N 120.030 120.030 124.773 -4.743 RESID 52 (D): HA 4.359 4.359 4.453 -0.094 RESID 52 (D): C 177.330 177.330 177.695 -0.365 RESID 52 (D): CA 56.960 56.960 57.489 -0.529 RESID 52 (D): CB 40.850 40.850 40.759 0.091 RESID 52 (D): H 8.160 8.160 8.795 -0.635 RESID 53 (G): N 106.660 106.660 104.817 1.843 RESID 53 (G): C 174.870 174.870 174.121 0.749 RESID 53 (G): CA 45.170 45.170 44.749 0.421 RESID 53 (G): H 9.390 9.390 8.463 0.926 RESID 54 (R): N 119.050 119.050 120.123 -1.073 RESID 54 (R): HA 4.695 4.695 4.636 0.059 RESID 54 (R): C 175.350 175.350 175.664 -0.314 RESID 54 (R): CA 54.390 54.390 54.771 -0.381 RESID 54 (R): CB 32.650 32.650 32.307 0.343 RESID 54 (R): H 7.460 7.460 7.404 0.056 RESID 55 (T): N 108.400 108.400 110.781 -2.381 RESID 55 (T): HA 5.240 5.240 5.074 0.166 RESID 55 (T): C 176.560 176.560 176.251 0.309 RESID 55 (T): CA 59.690 59.690 59.882 -0.192 RESID 55 (T): CB 72.260 72.260 71.301 0.959 RESID 55 (T): H 8.730 8.730 9.001 -0.271 RESID 56 (L): N 117.920 117.920 121.082 -3.162 RESID 56 (L): HA 4.060 4.060 3.915 0.145 RESID 56 (L): C 180.810 180.810 178.718 2.092 RESID 56 (L): CA 58.710 58.710 58.299 0.411 RESID 56 (L): CB 40.370 40.370 41.542 -1.172 RESID 56 (L): H 8.140 8.140 8.477 -0.337 RESID 57 (S): N 113.330 113.330 114.889 -1.559 RESID 57 (S): HA 4.370 4.370 4.204 0.166 RESID 57 (S): C 178.310 178.310 176.522 1.788 RESID 57 (S): CA 61.080 61.080 62.286 -1.206 RESID 57 (S): CB 62.530 62.530 62.925 -0.395 RESID 57 (S): H 8.470 8.470 8.023 0.447 RESID 58 (D): N 124.190 124.190 121.256 2.934 RESID 58 (D): HA 4.296 4.296 4.426 -0.130 RESID 58 (D): C 177.400 177.400 176.970 0.430 RESID 58 (D): CA 57.180 57.180 56.083 1.097 RESID 58 (D): CB 40.100 40.100 40.298 -0.198 RESID 58 (D): H 7.930 7.930 7.833 0.097 RESID 59 (Y): N 115.510 115.510 117.292 -1.782 RESID 59 (Y): HA 4.670 4.670 4.608 0.062 RESID 59 (Y): C 174.700 174.700 175.853 -1.153 RESID 59 (Y): CA 58.250 58.250 57.569 0.681 RESID 59 (Y): CB 40.070 40.070 39.328 0.742 RESID 59 (Y): H 7.250 7.250 7.495 -0.245 RESID 60 (N): N 115.900 115.900 117.508 -1.608 RESID 60 (N): HA 4.355 4.355 4.359 -0.004 RESID 60 (N): C 174.340 174.340 174.590 -0.250 RESID 60 (N): CA 54.120 54.120 54.598 -0.478 RESID 60 (N): CB 37.410 37.410 37.406 0.004 RESID 60 (N): H 8.150 8.150 8.021 0.129 RESID 61 (I): N 118.600 118.600 119.624 -1.024 RESID 61 (I): HA 3.393 3.393 3.913 -0.520 RESID 61 (I): C 174.610 174.610 175.784 -1.174 RESID 61 (I): CA 62.420 62.420 61.669 0.751 RESID 61 (I): CB 36.740 36.740 37.700 -0.960 RESID 61 (I): H 7.250 7.250 7.463 -0.213 RESID 62 (Q): N 124.740 124.740 126.708 -1.968 RESID 62 (Q): HA 4.506 4.506 4.583 -0.077 RESID 62 (Q): C 175.970 175.970 176.196 -0.226 RESID 62 (Q): CA 53.660 53.660 54.284 -0.624 RESID 62 (Q): CB 31.650 31.650 30.640 1.010 RESID 62 (Q): H 7.610 7.610 8.048 -0.438 RESID 63 (K): N 120.300 120.300 120.597 -0.297 RESID 63 (K): HA 4.001 4.001 3.999 0.002 RESID 63 (K): C 175.810 175.810 176.935 -1.125 RESID 63 (K): CA 57.790 57.790 57.744 0.046 RESID 63 (K): CB 32.650 32.650 31.901 0.750 RESID 63 (K): H 8.490 8.490 8.651 -0.161 RESID 64 (E): N 113.950 113.950 119.435 -5.485 RESID 64 (E): HA 3.465 3.465 2.984 0.481 RESID 64 (E): C 175.250 175.250 175.834 -0.584 RESID 64 (E): CA 57.890 57.890 57.197 0.693 RESID 64 (E): CB 25.900 25.900 27.739 -1.839 RESID 64 (E): H 9.280 9.280 8.762 0.518 RESID 65 (S): N 114.730 114.730 114.725 0.005 RESID 65 (S): HA 4.640 4.640 4.486 0.154 RESID 65 (S): C 172.160 172.160 173.933 -1.773 RESID 65 (S): CA 60.890 60.890 60.227 0.663 RESID 65 (S): CB 64.910 64.910 63.994 0.916 RESID 65 (S): H 7.670 7.670 7.527 0.143 RESID 66 (T): N 117.110 117.110 120.651 -3.541 RESID 66 (T): HA 5.270 5.270 5.149 0.121 RESID 66 (T): C 173.950 173.950 174.003 -0.053 RESID 66 (T): CA 62.340 62.340 62.116 0.224 RESID 66 (T): CB 70.080 70.080 69.734 0.346 RESID 66 (T): H 8.730 8.730 8.377 0.353 RESID 67 (L): N 127.110 127.110 127.705 -0.595 RESID 67 (L): HA 5.060 5.060 4.818 0.242 RESID 67 (L): C 175.770 175.770 175.618 0.152 RESID 67 (L): CA 53.900 53.900 53.631 0.269 RESID 67 (L): CB 44.260 44.260 43.923 0.337 RESID 67 (L): H 9.410 9.410 9.161 0.249 RESID 68 (H): N 118.380 118.380 121.157 -2.777 RESID 68 (H): HA 5.240 5.240 5.393 -0.153 RESID 68 (H): C 173.150 173.150 173.791 -0.641 RESID 68 (H): CA 55.000 55.000 54.299 0.701 RESID 68 (H): CB 30.530 30.530 32.659 -2.129 RESID 68 (H): H 9.230 9.230 8.622 0.608 RESID 69 (L): N 124.460 124.460 129.636 -5.176 RESID 69 (L): HA 5.190 5.190 5.109 0.081 RESID 69 (L): C 175.270 175.270 174.566 0.704 RESID 69 (L): CA 53.890 53.890 53.574 0.316 RESID 69 (L): CB 44.380 44.380 44.219 0.161 RESID 69 (L): H 8.340 8.340 8.223 0.117 RESID 70 (V): N 126.940 126.940 123.190 3.750 RESID 70 (V): HA 4.350 4.350 4.481 -0.131 RESID 70 (V): C 174.000 174.000 174.215 -0.215 RESID 70 (V): CA 60.800 60.800 59.522 1.278 RESID 70 (V): CB 34.910 34.910 35.261 -0.351 RESID 70 (V): H 9.200 9.200 9.031 0.169 RESID 71 (L): N 123.130 123.130 121.641 1.489 RESID 71 (L): HA 5.060 5.060 4.990 0.070 RESID 71 (L): C 177.830 177.830 177.606 0.224 RESID 71 (L): CA 53.940 53.940 53.245 0.695 RESID 71 (L): CB 42.850 42.850 42.609 0.241 RESID 71 (L): H 8.120 8.120 8.424 -0.304 RESID 72 (R): N 123.490 123.490 124.488 -0.998 RESID 72 (R): HA 4.301 4.301 4.101 0.200 RESID 72 (R): C 175.350 175.350 175.641 -0.291 RESID 72 (R): CA 55.610 55.610 56.858 -1.248 RESID 72 (R): CB 31.350 31.350 30.809 0.541 RESID 72 (R): H 8.580 8.580 8.177 0.403 N HA C CA CB H RESID 3 (I): 0.924 0.071 -1.215 0.259 0.062 -0.543 RESID 4 (F): -1.779 0.311 0.255 0.510 1.130 0.003 RESID 5 (V): -2.441 0.113 0.306 -0.889 0.413 -0.102 RESID 6 (K): -2.100 0.347 1.022 -0.198 0.427 -0.438 RESID 7 (T): -3.938 0.515 0.768 -0.605 0.068 0.565 RESID 8 (L): -0.405 0.210 0.237 0.085 0.136 0.220 RESID 9 (T): -2.034 0.101 -0.465 -0.337 0.526 -0.225 RESID 10 (G): -1.427 ----- -0.701 -0.170 ----- -0.108 RESID 11 (K): 1.443 -0.071 0.286 0.486 -0.349 -0.246 RESID 12 (T): 4.368 0.105 -0.180 0.700 -0.402 0.342 RESID 13 (I): 4.672 -0.281 0.575 0.516 0.024 0.580 RESID 14 (T): -1.389 -0.331 -0.393 0.026 -0.321 0.370 RESID 15 (L): -2.185 0.011 -0.681 -0.648 1.377 -0.338 RESID 16 (E): 0.620 -0.502 -0.105 -0.790 -1.796 -0.549 RESID 17 (V): -3.146 -0.111 -0.222 -1.169 0.783 0.091 RESID 18 (E): -1.929 0.245 0.364 -0.555 -0.302 -0.560 RESID 19 (P): ----- -0.117 -2.140 0.277 0.188 ----- RESID 20 (S): -8.661 -0.026 0.458 -1.465 0.221 -1.263 RESID 21 (D): -0.065 0.095 -0.094 0.349 -0.405 0.533 RESID 22 (T): -5.288 -0.039 0.269 -1.081 0.840 -1.021 RESID 23 (I): -0.971 -0.088 1.418 -0.916 -1.791 -0.239 RESID 24 (E): -1.274 -0.007 0.300 0.011 -1.091 1.438 RESID 25 (N): 1.691 0.141 0.364 -0.177 0.064 0.108 RESID 26 (V): 1.483 -0.184 0.158 1.343 0.045 -0.016 RESID 27 (K): -1.004 0.421 1.414 -0.435 1.459 0.260 RESID 28 (A): 1.867 -0.050 1.111 0.907 -0.868 -0.381 RESID 29 (K): 0.543 0.115 1.450 0.645 0.692 -0.105 RESID 30 (I): 1.332 -0.230 1.251 1.838 -1.293 0.279 RESID 31 (Q): 2.607 -0.175 0.902 0.762 -0.758 0.588 RESID 32 (D): 0.960 -0.098 -0.486 0.744 -0.162 0.188 RESID 33 (K): -3.057 -0.059 -0.192 0.494 0.682 -0.292 RESID 34 (E): -1.333 0.143 0.393 -1.217 0.395 0.753 RESID 35 (G): -0.355 ----- -0.297 0.500 ----- 0.264 RESID 36 (I): -2.621 0.158 -0.576 -0.144 2.169 -1.449 RESID 37 (P): ----- 0.140 0.844 -0.490 0.707 ----- RESID 38 (P): ----- -0.005 0.283 0.453 0.947 ----- RESID 39 (D): -0.156 -0.015 -0.042 -0.448 -1.125 0.144 RESID 40 (Q): -0.148 0.068 -0.286 -0.082 0.519 -0.236 RESID 41 (Q): -2.247 -0.261 1.272 0.205 2.275 0.280 RESID 42 (R): -0.782 -0.156 -0.569 0.131 -1.405 -0.312 RESID 43 (L): -1.405 ----- -0.580 -0.597 1.319 0.023 RESID 44 (I): 0.472 -0.210 1.360 0.029 1.981 0.075 RESID 45 (F): -2.293 0.139 0.289 0.441 0.543 -0.079 RESID 46 (A): 3.680 0.023 -0.512 -0.130 -0.030 0.060 RESID 47 (G): -3.810 ----- -0.560 0.540 ----- -0.298 RESID 48 (K): -1.714 0.034 -0.626 -0.931 0.369 0.228 RESID 49 (Q): -2.075 -0.284 0.104 -0.366 -0.953 -0.038 RESID 50 (L): -1.502 -0.245 0.329 0.078 -0.668 0.100 RESID 51 (E): -1.116 0.110 -1.269 0.599 -0.399 -0.011 RESID 52 (D): -4.743 -0.094 -0.365 -0.529 0.091 -0.635 RESID 53 (G): 1.843 ----- 0.749 0.421 ----- 0.926 RESID 54 (R): -1.073 0.059 -0.314 -0.381 0.343 0.056 RESID 55 (T): -2.381 0.166 0.309 -0.192 0.959 -0.271 RESID 56 (L): -3.162 0.145 2.092 0.411 -1.172 -0.337 RESID 57 (S): -1.559 0.166 1.788 -1.206 -0.395 0.447 RESID 58 (D): 2.934 -0.130 0.430 1.097 -0.198 0.097 RESID 59 (Y): -1.782 0.062 -1.153 0.681 0.742 -0.245 RESID 60 (N): -1.608 -0.004 -0.250 -0.478 0.004 0.129 RESID 61 (I): -1.024 -0.520 -1.174 0.751 -0.960 -0.213 RESID 62 (Q): -1.968 -0.077 -0.226 -0.624 1.010 -0.438 RESID 63 (K): -0.297 0.002 -1.125 0.046 0.750 -0.161 RESID 64 (E): -5.485 0.481 -0.584 0.693 -1.839 0.518 RESID 65 (S): 0.005 0.154 -1.773 0.663 0.916 0.143 RESID 66 (T): -3.541 0.121 -0.053 0.224 0.346 0.353 RESID 67 (L): -0.595 0.242 0.152 0.269 0.337 0.249 RESID 68 (H): -2.777 -0.153 -0.641 0.701 -2.129 0.608 RESID 69 (L): -5.176 0.081 0.704 0.316 0.161 0.117 RESID 70 (V): 3.750 -0.131 -0.215 1.278 -0.351 0.169 RESID 71 (L): 1.489 0.070 0.224 0.695 0.241 -0.304 RESID 72 (R): -0.998 0.200 -0.291 -1.248 0.541 0.403 DATA CS_STAT_INFO N RMS: 2.603 ppm Count: 68 Average Difference: 0.935 +/- 2.447 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 74 Average Difference: -0.039 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.811 ppm Count: 71 Average Difference: -0.065 +/- 0.814 ppm DATA CS_STAT_INFO CA RMS: 0.683 ppm Count: 71 Average Difference: -0.045 +/- 0.686 ppm DATA CS_STAT_INFO CB RMS: 0.926 ppm Count: 67 Average Difference: -0.078 +/- 0.930 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 68 Average Difference: -0.011 +/- 0.468 ppm ############################################################################ For conformer 225: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.484 1.736 RESID 2 (Q): HA 5.249 5.249 5.316 -0.067 RESID 2 (Q): C 175.920 175.920 174.762 1.158 RESID 2 (Q): CA 55.080 55.080 54.787 0.293 RESID 2 (Q): CB 30.760 30.760 31.024 -0.264 RESID 2 (Q): H 8.900 8.900 8.433 0.467 RESID 3 (I): N 115.340 115.340 118.019 -2.679 RESID 3 (I): HA 4.213 4.213 4.823 -0.610 RESID 3 (I): C 172.450 172.450 173.479 -1.029 RESID 3 (I): CA 59.570 59.570 58.902 0.668 RESID 3 (I): CB 42.210 42.210 42.232 -0.022 RESID 3 (I): H 8.320 8.320 8.626 -0.306 RESID 4 (F): N 118.110 118.110 120.039 -1.929 RESID 4 (F): HA 5.630 5.630 5.559 0.071 RESID 4 (F): C 175.320 175.320 175.223 0.097 RESID 4 (F): CA 55.210 55.210 55.633 -0.423 RESID 4 (F): CB 41.480 41.480 41.460 0.020 RESID 4 (F): H 8.610 8.610 8.574 0.036 RESID 5 (V): N 121.000 121.000 122.831 -1.831 RESID 5 (V): HA 4.725 4.725 4.997 -0.272 RESID 5 (V): C 174.870 174.870 174.720 0.150 RESID 5 (V): CA 60.620 60.620 61.014 -0.394 RESID 5 (V): CB 34.230 34.230 33.633 0.597 RESID 5 (V): H 9.300 9.300 9.273 0.027 RESID 6 (K): N 127.520 127.520 128.455 -0.935 RESID 6 (K): HA 5.367 5.367 5.429 -0.062 RESID 6 (K): C 177.140 177.140 176.613 0.527 RESID 6 (K): CA 54.520 54.520 53.976 0.544 RESID 6 (K): CB 35.050 35.050 35.460 -0.410 RESID 6 (K): H 8.820 8.820 9.157 -0.337 RESID 7 (T): N 115.400 115.400 118.843 -3.443 RESID 7 (T): HA 4.970 4.970 4.375 0.595 RESID 7 (T): C 176.910 176.910 176.957 -0.047 RESID 7 (T): CA 60.470 60.470 61.173 -0.703 RESID 7 (T): CB 70.630 70.630 70.123 0.507 RESID 7 (T): H 8.730 8.730 8.622 0.108 RESID 8 (L): N 121.330 121.330 121.106 0.224 RESID 8 (L): HA 4.310 4.310 4.452 -0.142 RESID 8 (L): C 178.800 178.800 177.255 1.545 RESID 8 (L): CA 57.580 57.580 57.731 -0.151 RESID 8 (L): CB 41.970 41.970 41.443 0.527 RESID 8 (L): H 9.100 9.100 8.334 0.766 RESID 9 (T): N 105.590 105.590 107.988 -2.398 RESID 9 (T): HA 4.428 4.428 4.400 0.028 RESID 9 (T): C 175.520 175.520 175.621 -0.101 RESID 9 (T): CA 61.400 61.400 61.578 -0.178 RESID 9 (T): CB 69.140 69.140 69.397 -0.257 RESID 9 (T): H 7.630 7.630 7.517 0.113 RESID 10 (G): N 108.890 108.890 111.018 -2.128 RESID 10 (G): C 174.070 174.070 173.778 0.292 RESID 10 (G): CA 45.460 45.460 45.058 0.402 RESID 10 (G): H 7.810 7.810 8.400 -0.590 RESID 11 (K): N 121.600 121.600 120.819 0.781 RESID 11 (K): HA 4.361 4.361 4.479 -0.118 RESID 11 (K): C 175.940 175.940 175.291 0.649 RESID 11 (K): CA 56.280 56.280 55.887 0.393 RESID 11 (K): CB 33.200 33.200 33.379 -0.179 RESID 11 (K): H 7.280 7.280 7.629 -0.349 RESID 12 (T): N 120.440 120.440 118.997 1.443 RESID 12 (T): HA 5.046 5.046 4.982 0.064 RESID 12 (T): C 174.320 174.320 174.302 0.018 RESID 12 (T): CA 62.390 62.390 62.658 -0.268 RESID 12 (T): CB 69.910 69.910 69.731 0.179 RESID 12 (T): H 8.650 8.650 8.310 0.340 RESID 13 (I): N 127.110 127.110 128.936 -1.826 RESID 13 (I): HA 4.544 4.544 4.502 0.042 RESID 13 (I): C 175.220 175.220 175.503 -0.283 RESID 13 (I): CA 59.980 59.980 60.120 -0.140 RESID 13 (I): CB 40.950 40.950 41.113 -0.163 RESID 13 (I): H 9.450 9.450 9.256 0.194 RESID 14 (T): N 121.520 121.520 121.140 0.380 RESID 14 (T): HA 4.964 4.964 4.734 0.230 RESID 14 (T): C 173.790 173.790 174.220 -0.430 RESID 14 (T): CA 61.940 61.940 62.053 -0.113 RESID 14 (T): CB 69.650 69.650 69.312 0.338 RESID 14 (T): H 8.710 8.710 8.503 0.207 RESID 15 (L): N 124.800 124.800 126.703 -1.903 RESID 15 (L): HA 4.780 4.780 4.679 0.101 RESID 15 (L): C 174.670 174.670 175.460 -0.790 RESID 15 (L): CA 52.830 52.830 53.702 -0.872 RESID 15 (L): CB 47.070 47.070 45.472 1.598 RESID 15 (L): H 8.710 8.710 8.302 0.408 RESID 16 (E): N 122.160 122.160 124.574 -2.414 RESID 16 (E): HA 4.917 4.917 4.865 0.052 RESID 16 (E): C 175.860 175.860 176.012 -0.152 RESID 16 (E): CA 54.820 54.820 55.715 -0.895 RESID 16 (E): CB 29.450 29.450 29.824 -0.374 RESID 16 (E): H 8.140 8.140 8.691 -0.551 RESID 17 (V): N 117.210 117.210 121.232 -4.022 RESID 17 (V): HA 4.714 4.714 4.963 -0.249 RESID 17 (V): C 174.160 174.160 175.320 -1.160 RESID 17 (V): CA 58.430 58.430 58.776 -0.346 RESID 17 (V): CB 36.400 36.400 35.803 0.597 RESID 17 (V): H 8.900 8.900 9.043 -0.143 RESID 18 (E): N 118.990 118.990 121.708 -2.718 RESID 18 (E): HA 5.079 5.079 4.673 0.406 RESID 18 (E): C 176.160 176.160 175.872 0.288 RESID 18 (E): CA 52.720 52.720 53.382 -0.662 RESID 18 (E): CB 30.310 30.310 29.636 0.674 RESID 18 (E): H 8.640 8.640 8.499 0.141 RESID 19 (P): HA 4.141 4.141 4.397 -0.256 RESID 19 (P): C 175.310 175.310 177.047 -1.737 RESID 19 (P): CA 65.470 65.470 65.128 0.342 RESID 19 (P): CB 31.950 31.950 32.077 -0.127 RESID 20 (S): N 103.400 103.400 112.090 -8.690 RESID 20 (S): HA 4.370 4.370 4.427 -0.057 RESID 20 (S): C 174.660 174.660 173.978 0.682 RESID 20 (S): CA 57.400 57.400 58.022 -0.622 RESID 20 (S): CB 63.370 63.370 63.223 0.147 RESID 20 (S): H 7.040 7.040 8.312 -1.272 RESID 21 (D): N 123.480 123.480 123.430 0.050 RESID 21 (D): HA 4.695 4.695 4.729 -0.034 RESID 21 (D): C 176.360 176.360 176.017 0.343 RESID 21 (D): CA 55.700 55.700 55.156 0.545 RESID 21 (D): CB 40.800 40.800 41.742 -0.942 RESID 21 (D): H 8.030 8.030 7.365 0.665 RESID 22 (T): N 108.800 108.800 113.024 -4.224 RESID 22 (T): HA 4.920 4.920 4.809 0.111 RESID 22 (T): C 176.750 176.750 176.470 0.280 RESID 22 (T): CA 59.690 59.690 61.581 -1.891 RESID 22 (T): CB 71.200 71.200 71.167 0.033 RESID 22 (T): H 7.900 7.900 8.175 -0.275 RESID 23 (I): N 121.190 121.190 122.614 -1.424 RESID 23 (I): HA 3.657 3.657 3.797 -0.140 RESID 23 (I): C 179.040 179.040 178.041 0.999 RESID 23 (I): CA 62.260 62.260 63.688 -1.428 RESID 23 (I): CB 34.350 34.350 36.374 -2.024 RESID 23 (I): H 8.560 8.560 8.748 -0.188 RESID 24 (E): N 120.830 120.830 120.413 0.417 RESID 24 (E): HA 3.917 3.917 4.007 -0.090 RESID 24 (E): C 178.640 178.640 178.444 0.196 RESID 24 (E): CA 60.220 60.220 59.257 0.963 RESID 24 (E): CB 28.280 28.280 29.198 -0.918 RESID 24 (E): H 9.760 9.760 8.070 1.690 RESID 25 (N): N 120.570 120.570 118.520 2.050 RESID 25 (N): HA 4.525 4.525 4.473 0.052 RESID 25 (N): C 178.380 178.380 177.723 0.657 RESID 25 (N): CA 56.060 56.060 56.443 -0.383 RESID 25 (N): CB 38.450 38.450 38.621 -0.171 RESID 25 (N): H 7.920 7.920 7.770 0.150 RESID 26 (V): N 121.710 121.710 119.924 1.786 RESID 26 (V): HA 3.397 3.397 3.612 -0.215 RESID 26 (V): C 177.950 177.950 178.125 -0.175 RESID 26 (V): CA 67.660 67.660 66.308 1.353 RESID 26 (V): CB 30.840 30.840 30.913 -0.073 RESID 26 (V): H 8.070 8.070 8.251 -0.181 RESID 27 (K): N 118.860 118.860 120.194 -1.334 RESID 27 (K): HA 4.580 4.580 4.146 0.434 RESID 27 (K): C 180.550 180.550 179.324 1.226 RESID 27 (K): CA 59.250 59.250 59.695 -0.445 RESID 27 (K): CB 33.730 33.730 32.118 1.612 RESID 27 (K): H 8.560 8.560 8.375 0.185 RESID 28 (A): N 123.440 123.440 121.353 2.087 RESID 28 (A): HA 4.160 4.160 4.111 0.049 RESID 28 (A): C 180.300 180.300 179.311 0.989 RESID 28 (A): CA 55.370 55.370 54.912 0.458 RESID 28 (A): CB 17.710 17.710 18.384 -0.674 RESID 28 (A): H 8.060 8.060 8.438 -0.378 RESID 29 (K): N 119.940 119.940 118.356 1.584 RESID 29 (K): HA 4.207 4.207 4.127 0.080 RESID 29 (K): C 180.320 180.320 178.595 1.725 RESID 29 (K): CA 59.650 59.650 59.137 0.513 RESID 29 (K): CB 33.290 33.290 32.457 0.833 RESID 29 (K): H 7.850 7.850 7.695 0.155 RESID 30 (I): N 121.080 121.080 119.453 1.627 RESID 30 (I): HA 3.507 3.507 3.900 -0.393 RESID 30 (I): C 178.310 178.310 177.277 1.033 RESID 30 (I): CA 66.150 66.150 63.664 2.486 RESID 30 (I): CB 36.800 36.800 37.698 -0.898 RESID 30 (I): H 8.280 8.280 7.703 0.577 RESID 31 (Q): N 123.490 123.490 121.940 1.550 RESID 31 (Q): HA 3.829 3.829 4.010 -0.181 RESID 31 (Q): C 178.890 178.890 178.093 0.797 RESID 31 (Q): CA 60.000 60.000 59.700 0.300 RESID 31 (Q): CB 27.720 27.720 28.485 -0.765 RESID 31 (Q): H 8.580 8.580 8.564 0.016 RESID 32 (D): N 119.360 119.360 119.096 0.264 RESID 32 (D): HA 4.354 4.354 4.438 -0.084 RESID 32 (D): C 177.250 177.250 177.877 -0.627 RESID 32 (D): CA 57.190 57.190 56.605 0.585 RESID 32 (D): CB 40.580 40.580 40.708 -0.128 RESID 32 (D): H 8.010 8.010 7.924 0.086 RESID 33 (K): N 115.130 115.130 117.585 -2.455 RESID 33 (K): HA 4.337 4.337 4.317 0.020 RESID 33 (K): C 177.870 177.870 177.761 0.109 RESID 33 (K): CA 58.050 58.050 57.659 0.391 RESID 33 (K): CB 34.170 34.170 33.395 0.775 RESID 33 (K): H 7.430 7.430 7.315 0.115 RESID 34 (E): N 113.870 113.870 114.788 -0.918 RESID 34 (E): HA 4.625 4.625 4.485 0.140 RESID 34 (E): C 177.840 177.840 177.099 0.741 RESID 34 (E): CA 55.170 55.170 56.288 -1.118 RESID 34 (E): CB 32.660 32.660 32.626 0.034 RESID 34 (E): H 8.740 8.740 8.301 0.439 RESID 35 (G): N 108.650 108.650 109.142 -0.492 RESID 35 (G): C 173.960 173.960 174.276 -0.316 RESID 35 (G): CA 46.080 46.080 45.791 0.289 RESID 35 (G): H 8.530 8.530 8.440 0.090 RESID 36 (I): N 119.880 119.880 122.595 -2.715 RESID 36 (I): HA 4.445 4.445 4.309 0.136 RESID 36 (I): C 173.590 173.590 174.446 -0.856 RESID 36 (I): CA 57.750 57.750 57.844 -0.094 RESID 36 (I): CB 40.580 40.580 38.124 2.456 RESID 36 (I): H 6.150 6.150 7.596 -1.446 RESID 37 (P): HA 4.634 4.634 4.534 0.100 RESID 37 (P): C 176.940 176.940 175.874 1.066 RESID 37 (P): CA 61.660 61.660 61.776 -0.116 RESID 37 (P): CB 31.850 31.850 31.016 0.834 RESID 38 (P): HA 4.117 4.117 4.341 -0.224 RESID 38 (P): C 178.320 178.320 177.615 0.705 RESID 38 (P): CA 66.260 66.260 64.971 1.289 RESID 38 (P): CB 32.890 32.890 31.879 1.011 RESID 39 (D): N 113.380 113.380 115.617 -2.237 RESID 39 (D): HA 4.430 4.430 4.419 0.011 RESID 39 (D): C 177.090 177.090 177.601 -0.511 RESID 39 (D): CA 55.640 55.640 56.517 -0.877 RESID 39 (D): CB 39.540 39.540 39.600 -0.060 RESID 39 (D): H 8.550 8.550 8.895 -0.345 RESID 40 (Q): N 116.780 116.780 119.035 -2.255 RESID 40 (Q): HA 4.464 4.464 4.706 -0.242 RESID 40 (Q): C 175.380 175.380 175.472 -0.092 RESID 40 (Q): CA 55.640 55.640 55.787 -0.147 RESID 40 (Q): CB 30.140 30.140 30.490 -0.350 RESID 40 (Q): H 7.820 7.820 7.580 0.240 RESID 41 (Q): N 117.720 117.720 118.751 -1.031 RESID 41 (Q): HA 4.244 4.244 4.428 -0.184 RESID 41 (Q): C 176.300 176.300 175.369 0.931 RESID 41 (Q): CA 56.470 56.470 55.865 0.605 RESID 41 (Q): CB 31.650 31.650 29.881 1.769 RESID 41 (Q): H 7.480 7.480 7.383 0.097 RESID 42 (R): N 122.680 122.680 124.795 -2.115 RESID 42 (R): HA 4.500 4.500 4.630 -0.130 RESID 42 (R): C 174.050 174.050 174.054 -0.004 RESID 42 (R): CA 55.050 55.050 54.559 0.491 RESID 42 (R): CB 31.750 31.750 33.737 -1.988 RESID 42 (R): H 8.530 8.530 8.763 -0.233 RESID 43 (L): N 124.040 124.040 124.438 -0.398 RESID 43 (L): C 175.290 175.290 175.655 -0.365 RESID 43 (L): CA 52.980 52.980 53.763 -0.783 RESID 43 (L): CB 45.790 45.790 44.859 0.931 RESID 43 (L): H 8.820 8.820 8.785 0.035 RESID 44 (I): N 121.920 121.920 120.481 1.439 RESID 44 (I): HA 4.992 4.992 4.872 0.120 RESID 44 (I): C 176.060 176.060 174.727 1.333 RESID 44 (I): CA 58.980 58.980 60.782 -1.802 RESID 44 (I): CB 41.420 41.420 41.010 0.410 RESID 44 (I): H 9.030 9.030 9.149 -0.119 RESID 45 (F): N 125.390 125.390 129.919 -4.529 RESID 45 (F): HA 5.045 5.045 4.844 0.201 RESID 45 (F): C 174.470 174.470 175.159 -0.689 RESID 45 (F): CA 57.020 57.020 58.132 -1.112 RESID 45 (F): CB 43.760 43.760 41.099 2.661 RESID 45 (F): H 8.830 8.830 8.446 0.384 RESID 46 (A): N 132.200 132.200 122.242 9.958 RESID 46 (A): HA 3.690 3.690 4.353 -0.663 RESID 46 (A): C 177.290 177.290 177.167 0.123 RESID 46 (A): CA 52.540 52.540 50.840 1.700 RESID 46 (A): CB 16.570 16.570 17.030 -0.460 RESID 46 (A): H 8.810 8.810 8.278 0.532 RESID 47 (G): N 102.340 102.340 107.155 -4.815 RESID 47 (G): C 173.810 173.810 173.879 -0.069 RESID 47 (G): CA 45.350 45.350 45.500 -0.150 RESID 47 (G): H 8.130 8.130 8.249 -0.119 RESID 48 (K): N 121.570 121.570 120.463 1.107 RESID 48 (K): HA 4.622 4.622 4.618 0.004 RESID 48 (K): C 174.700 174.700 174.997 -0.297 RESID 48 (K): CA 54.550 54.550 54.923 -0.373 RESID 48 (K): CB 34.530 34.530 34.689 -0.159 RESID 48 (K): H 7.980 7.980 7.790 0.190 RESID 49 (Q): N 122.410 122.410 121.709 0.701 RESID 49 (Q): HA 4.560 4.560 4.604 -0.044 RESID 49 (Q): C 175.670 175.670 175.449 0.221 RESID 49 (Q): CA 55.740 55.740 55.825 -0.085 RESID 49 (Q): CB 29.000 29.000 29.284 -0.284 RESID 49 (Q): H 8.600 8.600 8.466 0.134 RESID 50 (L): N 125.520 125.520 125.753 -0.233 RESID 50 (L): HA 4.090 4.090 4.234 -0.144 RESID 50 (L): C 176.660 176.660 176.294 0.366 RESID 50 (L): CA 54.240 54.240 54.446 -0.206 RESID 50 (L): CB 41.570 41.570 42.337 -0.766 RESID 50 (L): H 8.530 8.530 8.600 -0.070 RESID 51 (E): N 122.940 122.940 121.296 1.644 RESID 51 (E): HA 4.488 4.488 4.644 -0.156 RESID 51 (E): C 175.870 175.870 176.988 -1.118 RESID 51 (E): CA 55.960 55.960 54.966 0.994 RESID 51 (E): CB 31.570 31.570 32.367 -0.797 RESID 51 (E): H 8.400 8.400 8.426 -0.026 RESID 52 (D): N 120.030 120.030 124.024 -3.994 RESID 52 (D): HA 4.359 4.359 4.447 -0.088 RESID 52 (D): C 177.330 177.330 177.718 -0.388 RESID 52 (D): CA 56.960 56.960 57.300 -0.340 RESID 52 (D): CB 40.850 40.850 41.169 -0.319 RESID 52 (D): H 8.160 8.160 8.885 -0.725 RESID 53 (G): N 106.660 106.660 107.211 -0.551 RESID 53 (G): C 174.870 174.870 174.877 -0.007 RESID 53 (G): CA 45.170 45.170 44.995 0.175 RESID 53 (G): H 9.390 9.390 8.424 0.966 RESID 54 (R): N 119.050 119.050 121.259 -2.209 RESID 54 (R): HA 4.695 4.695 4.230 0.465 RESID 54 (R): C 175.350 175.350 176.051 -0.701 RESID 54 (R): CA 54.390 54.390 56.347 -1.957 RESID 54 (R): CB 32.650 32.650 31.041 1.609 RESID 54 (R): H 7.460 7.460 7.531 -0.071 RESID 55 (T): N 108.400 108.400 111.859 -3.459 RESID 55 (T): HA 5.240 5.240 4.845 0.395 RESID 55 (T): C 176.560 176.560 176.306 0.254 RESID 55 (T): CA 59.690 59.690 61.040 -1.350 RESID 55 (T): CB 72.260 72.260 70.338 1.922 RESID 55 (T): H 8.730 8.730 8.341 0.389 RESID 56 (L): N 117.920 117.920 121.558 -3.638 RESID 56 (L): HA 4.060 4.060 4.075 -0.015 RESID 56 (L): C 180.810 180.810 178.952 1.858 RESID 56 (L): CA 58.710 58.710 57.998 0.712 RESID 56 (L): CB 40.370 40.370 41.399 -1.029 RESID 56 (L): H 8.140 8.140 8.861 -0.721 RESID 57 (S): N 113.330 113.330 115.625 -2.295 RESID 57 (S): HA 4.370 4.370 4.213 0.157 RESID 57 (S): C 178.310 178.310 176.789 1.521 RESID 57 (S): CA 61.080 61.080 62.522 -1.442 RESID 57 (S): CB 62.530 62.530 63.100 -0.570 RESID 57 (S): H 8.470 8.470 8.370 0.100 RESID 58 (D): N 124.190 124.190 123.047 1.143 RESID 58 (D): HA 4.296 4.296 4.358 -0.062 RESID 58 (D): C 177.400 177.400 177.527 -0.127 RESID 58 (D): CA 57.180 57.180 56.808 0.372 RESID 58 (D): CB 40.100 40.100 40.355 -0.255 RESID 58 (D): H 7.930 7.930 7.728 0.202 RESID 59 (Y): N 115.510 115.510 115.985 -0.475 RESID 59 (Y): HA 4.670 4.670 4.499 0.171 RESID 59 (Y): C 174.700 174.700 174.624 0.076 RESID 59 (Y): CA 58.250 58.250 57.829 0.421 RESID 59 (Y): CB 40.070 40.070 38.487 1.583 RESID 59 (Y): H 7.250 7.250 7.534 -0.284 RESID 60 (N): N 115.900 115.900 116.277 -0.377 RESID 60 (N): HA 4.355 4.355 4.346 0.009 RESID 60 (N): C 174.340 174.340 174.467 -0.127 RESID 60 (N): CA 54.120 54.120 54.232 -0.112 RESID 60 (N): CB 37.410 37.410 36.882 0.528 RESID 60 (N): H 8.150 8.150 7.709 0.441 RESID 61 (I): N 118.600 118.600 118.437 0.163 RESID 61 (I): HA 3.393 3.393 3.949 -0.556 RESID 61 (I): C 174.610 174.610 175.557 -0.947 RESID 61 (I): CA 62.420 62.420 61.174 1.246 RESID 61 (I): CB 36.740 36.740 38.555 -1.815 RESID 61 (I): H 7.250 7.250 7.793 -0.543 RESID 62 (Q): N 124.740 124.740 125.244 -0.504 RESID 62 (Q): HA 4.506 4.506 4.722 -0.216 RESID 62 (Q): C 175.970 175.970 175.763 0.207 RESID 62 (Q): CA 53.660 53.660 53.844 -0.184 RESID 62 (Q): CB 31.650 31.650 31.346 0.304 RESID 62 (Q): H 7.610 7.610 8.090 -0.480 RESID 63 (K): N 120.300 120.300 121.805 -1.505 RESID 63 (K): HA 4.001 4.001 4.045 -0.044 RESID 63 (K): C 175.810 175.810 176.645 -0.835 RESID 63 (K): CA 57.790 57.790 57.720 0.070 RESID 63 (K): CB 32.650 32.650 32.041 0.609 RESID 63 (K): H 8.490 8.490 8.650 -0.160 RESID 64 (E): N 113.950 113.950 117.663 -3.713 RESID 64 (E): HA 3.465 3.465 3.824 -0.359 RESID 64 (E): C 175.250 175.250 175.808 -0.558 RESID 64 (E): CA 57.890 57.890 58.191 -0.301 RESID 64 (E): CB 25.900 25.900 28.818 -2.918 RESID 64 (E): H 9.280 9.280 9.198 0.082 RESID 65 (S): N 114.730 114.730 116.057 -1.327 RESID 65 (S): HA 4.640 4.640 4.410 0.230 RESID 65 (S): C 172.160 172.160 174.025 -1.865 RESID 65 (S): CA 60.890 60.890 60.775 0.115 RESID 65 (S): CB 64.910 64.910 63.846 1.064 RESID 65 (S): H 7.670 7.670 7.710 -0.040 RESID 66 (T): N 117.110 117.110 119.396 -2.286 RESID 66 (T): HA 5.270 5.270 5.141 0.129 RESID 66 (T): C 173.950 173.950 174.363 -0.413 RESID 66 (T): CA 62.340 62.340 62.283 0.057 RESID 66 (T): CB 70.080 70.080 69.734 0.346 RESID 66 (T): H 8.730 8.730 8.289 0.441 RESID 67 (L): N 127.110 127.110 126.980 0.130 RESID 67 (L): HA 5.060 5.060 4.841 0.219 RESID 67 (L): C 175.770 175.770 174.961 0.809 RESID 67 (L): CA 53.900 53.900 53.992 -0.092 RESID 67 (L): CB 44.260 44.260 44.665 -0.405 RESID 67 (L): H 9.410 9.410 9.217 0.193 RESID 68 (H): N 118.380 118.380 121.921 -3.541 RESID 68 (H): HA 5.240 5.240 5.347 -0.107 RESID 68 (H): C 173.150 173.150 173.617 -0.467 RESID 68 (H): CA 55.000 55.000 54.287 0.713 RESID 68 (H): CB 30.530 30.530 32.497 -1.967 RESID 68 (H): H 9.230 9.230 9.105 0.125 RESID 69 (L): N 124.460 124.460 129.150 -4.690 RESID 69 (L): HA 5.190 5.190 5.249 -0.059 RESID 69 (L): C 175.270 175.270 174.511 0.759 RESID 69 (L): CA 53.890 53.890 53.438 0.452 RESID 69 (L): CB 44.380 44.380 44.378 0.002 RESID 69 (L): H 8.340 8.340 7.853 0.487 RESID 70 (V): N 126.940 126.940 121.805 5.135 RESID 70 (V): HA 4.350 4.350 4.548 -0.199 RESID 70 (V): C 174.000 174.000 173.972 0.028 RESID 70 (V): CA 60.800 60.800 60.001 0.799 RESID 70 (V): CB 34.910 34.910 35.553 -0.643 RESID 70 (V): H 9.200 9.200 8.919 0.281 RESID 71 (L): N 123.130 123.130 124.905 -1.775 RESID 71 (L): HA 5.060 5.060 4.793 0.267 RESID 71 (L): C 177.830 177.830 177.128 0.702 RESID 71 (L): CA 53.940 53.940 53.862 0.078 RESID 71 (L): CB 42.850 42.850 40.708 2.142 RESID 71 (L): H 8.120 8.120 8.449 -0.329 RESID 72 (R): N 123.490 123.490 127.485 -3.995 RESID 72 (R): HA 4.301 4.301 4.420 -0.119 RESID 72 (R): C 175.350 175.350 174.676 0.674 RESID 72 (R): CA 55.610 55.610 56.181 -0.571 RESID 72 (R): CB 31.350 31.350 30.233 1.117 RESID 72 (R): H 8.580 8.580 8.463 0.117 N HA C CA CB H RESID 3 (I): -2.679 -0.610 -1.029 0.668 -0.022 -0.306 RESID 4 (F): -1.929 0.071 0.097 -0.423 0.020 0.036 RESID 5 (V): -1.831 -0.272 0.150 -0.394 0.597 0.027 RESID 6 (K): -0.935 -0.062 0.527 0.544 -0.410 -0.337 RESID 7 (T): -3.443 0.595 -0.047 -0.703 0.507 0.108 RESID 8 (L): 0.224 -0.142 1.545 -0.151 0.527 0.766 RESID 9 (T): -2.398 0.028 -0.101 -0.178 -0.257 0.113 RESID 10 (G): -2.128 ----- 0.292 0.402 ----- -0.590 RESID 11 (K): 0.781 -0.118 0.649 0.393 -0.179 -0.349 RESID 12 (T): 1.443 0.064 0.018 -0.268 0.179 0.340 RESID 13 (I): -1.826 0.042 -0.283 -0.140 -0.163 0.194 RESID 14 (T): 0.380 0.230 -0.430 -0.113 0.338 0.207 RESID 15 (L): -1.903 0.101 -0.790 -0.872 1.598 0.408 RESID 16 (E): -2.414 0.052 -0.152 -0.895 -0.374 -0.551 RESID 17 (V): -4.022 -0.249 -1.160 -0.346 0.597 -0.143 RESID 18 (E): -2.718 0.406 0.288 -0.662 0.674 0.141 RESID 19 (P): ----- -0.256 -1.737 0.342 -0.127 ----- RESID 20 (S): -8.690 -0.057 0.682 -0.622 0.147 -1.272 RESID 21 (D): 0.050 -0.034 0.343 0.545 -0.942 0.665 RESID 22 (T): -4.224 0.111 0.280 -1.891 0.033 -0.275 RESID 23 (I): -1.424 -0.140 0.999 -1.428 -2.024 -0.188 RESID 24 (E): 0.417 -0.090 0.196 0.963 -0.918 1.690 RESID 25 (N): 2.050 0.052 0.657 -0.383 -0.171 0.150 RESID 26 (V): 1.786 -0.215 -0.175 1.353 -0.073 -0.181 RESID 27 (K): -1.334 0.434 1.226 -0.445 1.612 0.185 RESID 28 (A): 2.087 0.049 0.989 0.458 -0.674 -0.378 RESID 29 (K): 1.584 0.080 1.725 0.513 0.833 0.155 RESID 30 (I): 1.627 -0.393 1.033 2.486 -0.898 0.577 RESID 31 (Q): 1.550 -0.181 0.797 0.300 -0.765 0.016 RESID 32 (D): 0.264 -0.084 -0.627 0.585 -0.128 0.086 RESID 33 (K): -2.455 0.020 0.109 0.391 0.775 0.115 RESID 34 (E): -0.918 0.140 0.741 -1.118 0.034 0.439 RESID 35 (G): -0.492 ----- -0.316 0.289 ----- 0.090 RESID 36 (I): -2.715 0.136 -0.856 -0.094 2.456 -1.446 RESID 37 (P): ----- 0.100 1.066 -0.116 0.834 ----- RESID 38 (P): ----- -0.224 0.705 1.289 1.011 ----- RESID 39 (D): -2.237 0.011 -0.511 -0.877 -0.060 -0.345 RESID 40 (Q): -2.255 -0.242 -0.092 -0.147 -0.350 0.240 RESID 41 (Q): -1.031 -0.184 0.931 0.605 1.769 0.097 RESID 42 (R): -2.115 -0.130 -0.004 0.491 -1.988 -0.233 RESID 43 (L): -0.398 ----- -0.365 -0.783 0.931 0.035 RESID 44 (I): 1.439 0.120 1.333 -1.802 0.410 -0.119 RESID 45 (F): -4.529 0.201 -0.689 -1.112 2.661 0.384 RESID 46 (A): 9.958 -0.663 0.123 1.700 -0.460 0.532 RESID 47 (G): -4.815 ----- -0.069 -0.150 ----- -0.119 RESID 48 (K): 1.107 0.004 -0.297 -0.373 -0.159 0.190 RESID 49 (Q): 0.701 -0.044 0.221 -0.085 -0.284 0.134 RESID 50 (L): -0.233 -0.144 0.366 -0.206 -0.766 -0.070 RESID 51 (E): 1.644 -0.156 -1.118 0.994 -0.797 -0.026 RESID 52 (D): -3.994 -0.088 -0.388 -0.340 -0.319 -0.725 RESID 53 (G): -0.551 ----- -0.007 0.175 ----- 0.966 RESID 54 (R): -2.209 0.465 -0.701 -1.957 1.609 -0.071 RESID 55 (T): -3.459 0.395 0.254 -1.350 1.922 0.389 RESID 56 (L): -3.638 -0.015 1.858 0.712 -1.029 -0.721 RESID 57 (S): -2.295 0.157 1.521 -1.442 -0.570 0.100 RESID 58 (D): 1.143 -0.062 -0.127 0.372 -0.255 0.202 RESID 59 (Y): -0.475 0.171 0.076 0.421 1.583 -0.284 RESID 60 (N): -0.377 0.009 -0.127 -0.112 0.528 0.441 RESID 61 (I): 0.163 -0.556 -0.947 1.246 -1.815 -0.543 RESID 62 (Q): -0.504 -0.216 0.207 -0.184 0.304 -0.480 RESID 63 (K): -1.505 -0.044 -0.835 0.070 0.609 -0.160 RESID 64 (E): -3.713 -0.359 -0.558 -0.301 -2.918 0.082 RESID 65 (S): -1.327 0.230 -1.865 0.115 1.064 -0.040 RESID 66 (T): -2.286 0.129 -0.413 0.057 0.346 0.441 RESID 67 (L): 0.130 0.219 0.809 -0.092 -0.405 0.193 RESID 68 (H): -3.541 -0.107 -0.467 0.713 -1.967 0.125 RESID 69 (L): -4.690 -0.059 0.759 0.452 0.002 0.487 RESID 70 (V): 5.135 -0.199 0.028 0.799 -0.643 0.281 RESID 71 (L): -1.775 0.267 0.702 0.078 2.142 -0.329 RESID 72 (R): -3.995 -0.119 0.674 -0.571 1.117 0.117 DATA CS_STAT_INFO N RMS: 2.798 ppm Count: 68 Average Difference: 1.045 +/- 2.615 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 74 Average Difference: -0.015 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.781 ppm Count: 71 Average Difference: -0.125 +/- 0.776 ppm DATA CS_STAT_INFO CA RMS: 0.811 ppm Count: 71 Average Difference: 0.033 +/- 0.816 ppm DATA CS_STAT_INFO CB RMS: 1.062 ppm Count: 67 Average Difference: -0.098 +/- 1.066 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 68 Average Difference: -0.031 +/- 0.466 ppm ############################################################################ For conformer 226: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.143 3.077 RESID 2 (Q): HA 5.249 5.249 5.280 -0.031 RESID 2 (Q): C 175.920 175.920 175.978 -0.058 RESID 2 (Q): CA 55.080 55.080 55.199 -0.119 RESID 2 (Q): CB 30.760 30.760 30.114 0.646 RESID 2 (Q): H 8.900 8.900 8.606 0.294 RESID 3 (I): N 115.340 115.340 114.497 0.843 RESID 3 (I): HA 4.213 4.213 4.597 -0.384 RESID 3 (I): C 172.450 172.450 173.509 -1.059 RESID 3 (I): CA 59.570 59.570 59.207 0.363 RESID 3 (I): CB 42.210 42.210 42.077 0.133 RESID 3 (I): H 8.320 8.320 8.516 -0.196 RESID 4 (F): N 118.110 118.110 119.897 -1.787 RESID 4 (F): HA 5.630 5.630 5.606 0.024 RESID 4 (F): C 175.320 175.320 175.725 -0.405 RESID 4 (F): CA 55.210 55.210 55.542 -0.332 RESID 4 (F): CB 41.480 41.480 41.461 0.019 RESID 4 (F): H 8.610 8.610 8.805 -0.195 RESID 5 (V): N 121.000 121.000 120.102 0.898 RESID 5 (V): HA 4.725 4.725 4.918 -0.193 RESID 5 (V): C 174.870 174.870 174.469 0.401 RESID 5 (V): CA 60.620 60.620 61.169 -0.549 RESID 5 (V): CB 34.230 34.230 34.655 -0.425 RESID 5 (V): H 9.300 9.300 9.241 0.059 RESID 6 (K): N 127.520 127.520 126.984 0.536 RESID 6 (K): HA 5.367 5.367 5.282 0.085 RESID 6 (K): C 177.140 177.140 175.915 1.225 RESID 6 (K): CA 54.520 54.520 54.547 -0.028 RESID 6 (K): CB 35.050 35.050 36.466 -1.416 RESID 6 (K): H 8.820 8.820 9.166 -0.346 RESID 7 (T): N 115.400 115.400 116.345 -0.945 RESID 7 (T): HA 4.970 4.970 4.796 0.174 RESID 7 (T): C 176.910 176.910 175.939 0.971 RESID 7 (T): CA 60.470 60.470 60.155 0.315 RESID 7 (T): CB 70.630 70.630 71.321 -0.691 RESID 7 (T): H 8.730 8.730 8.827 -0.097 RESID 8 (L): N 121.330 121.330 122.013 -0.683 RESID 8 (L): HA 4.310 4.310 4.298 0.011 RESID 8 (L): C 178.800 178.800 177.527 1.273 RESID 8 (L): CA 57.580 57.580 57.298 0.282 RESID 8 (L): CB 41.970 41.970 42.257 -0.287 RESID 8 (L): H 9.100 9.100 8.970 0.130 RESID 9 (T): N 105.590 105.590 109.266 -3.676 RESID 9 (T): HA 4.428 4.428 4.413 0.015 RESID 9 (T): C 175.520 175.520 175.668 -0.148 RESID 9 (T): CA 61.400 61.400 61.287 0.113 RESID 9 (T): CB 69.140 69.140 69.330 -0.190 RESID 9 (T): H 7.630 7.630 7.593 0.037 RESID 10 (G): N 108.890 108.890 110.724 -1.834 RESID 10 (G): C 174.070 174.070 174.797 -0.727 RESID 10 (G): CA 45.460 45.460 45.225 0.235 RESID 10 (G): H 7.810 7.810 8.005 -0.195 RESID 11 (K): N 121.600 121.600 121.864 -0.264 RESID 11 (K): HA 4.361 4.361 4.574 -0.213 RESID 11 (K): C 175.940 175.940 175.454 0.486 RESID 11 (K): CA 56.280 56.280 55.686 0.594 RESID 11 (K): CB 33.200 33.200 33.850 -0.650 RESID 11 (K): H 7.280 7.280 7.715 -0.435 RESID 12 (T): N 120.440 120.440 117.713 2.727 RESID 12 (T): HA 5.046 5.046 5.351 -0.305 RESID 12 (T): C 174.320 174.320 174.562 -0.242 RESID 12 (T): CA 62.390 62.390 61.055 1.335 RESID 12 (T): CB 69.910 69.910 70.252 -0.342 RESID 12 (T): H 8.650 8.650 8.226 0.424 RESID 13 (I): N 127.110 127.110 122.106 5.004 RESID 13 (I): HA 4.544 4.544 4.691 -0.147 RESID 13 (I): C 175.220 175.220 174.645 0.575 RESID 13 (I): CA 59.980 59.980 59.641 0.339 RESID 13 (I): CB 40.950 40.950 40.009 0.941 RESID 13 (I): H 9.450 9.450 9.327 0.123 RESID 14 (T): N 121.520 121.520 120.470 1.050 RESID 14 (T): HA 4.964 4.964 5.048 -0.084 RESID 14 (T): C 173.790 173.790 173.534 0.256 RESID 14 (T): CA 61.940 61.940 61.839 0.101 RESID 14 (T): CB 69.650 69.650 70.326 -0.676 RESID 14 (T): H 8.710 8.710 8.466 0.244 RESID 15 (L): N 124.800 124.800 123.556 1.244 RESID 15 (L): HA 4.780 4.780 4.821 -0.041 RESID 15 (L): C 174.670 174.670 175.403 -0.733 RESID 15 (L): CA 52.830 52.830 53.100 -0.270 RESID 15 (L): CB 47.070 47.070 45.977 1.093 RESID 15 (L): H 8.710 8.710 8.912 -0.202 RESID 16 (E): N 122.160 122.160 121.896 0.264 RESID 16 (E): HA 4.917 4.917 5.229 -0.312 RESID 16 (E): C 175.860 175.860 175.567 0.293 RESID 16 (E): CA 54.820 54.820 55.377 -0.557 RESID 16 (E): CB 29.450 29.450 31.107 -1.657 RESID 16 (E): H 8.140 8.140 8.576 -0.436 RESID 17 (V): N 117.210 117.210 118.710 -1.500 RESID 17 (V): HA 4.714 4.714 4.827 -0.113 RESID 17 (V): C 174.160 174.160 174.644 -0.484 RESID 17 (V): CA 58.430 58.430 58.435 -0.005 RESID 17 (V): CB 36.400 36.400 35.210 1.190 RESID 17 (V): H 8.900 8.900 8.524 0.376 RESID 18 (E): N 118.990 118.990 120.922 -1.932 RESID 18 (E): HA 5.079 5.079 4.859 0.220 RESID 18 (E): C 176.160 176.160 175.623 0.537 RESID 18 (E): CA 52.720 52.720 52.083 0.637 RESID 18 (E): CB 30.310 30.310 30.015 0.294 RESID 18 (E): H 8.640 8.640 8.346 0.294 RESID 19 (P): HA 4.141 4.141 4.334 -0.193 RESID 19 (P): C 175.310 175.310 177.557 -2.247 RESID 19 (P): CA 65.470 65.470 65.178 0.292 RESID 19 (P): CB 31.950 31.950 32.044 -0.094 RESID 20 (S): N 103.400 103.400 111.409 -8.009 RESID 20 (S): HA 4.370 4.370 4.338 0.032 RESID 20 (S): C 174.660 174.660 174.845 -0.185 RESID 20 (S): CA 57.400 57.400 59.264 -1.864 RESID 20 (S): CB 63.370 63.370 62.622 0.748 RESID 20 (S): H 7.040 7.040 8.131 -1.091 RESID 21 (D): N 123.480 123.480 125.078 -1.598 RESID 21 (D): HA 4.695 4.695 4.699 -0.004 RESID 21 (D): C 176.360 176.360 175.785 0.575 RESID 21 (D): CA 55.700 55.700 55.571 0.130 RESID 21 (D): CB 40.800 40.800 41.410 -0.610 RESID 21 (D): H 8.030 8.030 7.976 0.054 RESID 22 (T): N 108.800 108.800 110.726 -1.926 RESID 22 (T): HA 4.920 4.920 4.734 0.186 RESID 22 (T): C 176.750 176.750 176.070 0.680 RESID 22 (T): CA 59.690 59.690 61.154 -1.464 RESID 22 (T): CB 71.200 71.200 70.343 0.857 RESID 22 (T): H 7.900 7.900 8.233 -0.333 RESID 23 (I): N 121.190 121.190 121.534 -0.344 RESID 23 (I): HA 3.657 3.657 3.782 -0.125 RESID 23 (I): C 179.040 179.040 177.537 1.503 RESID 23 (I): CA 62.260 62.260 63.009 -0.749 RESID 23 (I): CB 34.350 34.350 36.430 -2.080 RESID 23 (I): H 8.560 8.560 8.643 -0.083 RESID 24 (E): N 120.830 120.830 121.196 -0.366 RESID 24 (E): HA 3.917 3.917 4.031 -0.114 RESID 24 (E): C 178.640 178.640 178.633 0.007 RESID 24 (E): CA 60.220 60.220 59.928 0.292 RESID 24 (E): CB 28.280 28.280 29.566 -1.286 RESID 24 (E): H 9.760 9.760 8.143 1.617 RESID 25 (N): N 120.570 120.570 117.187 3.383 RESID 25 (N): HA 4.525 4.525 4.581 -0.056 RESID 25 (N): C 178.380 178.380 177.995 0.385 RESID 25 (N): CA 56.060 56.060 55.565 0.496 RESID 25 (N): CB 38.450 38.450 38.640 -0.190 RESID 25 (N): H 7.920 7.920 7.733 0.187 RESID 26 (V): N 121.710 121.710 121.614 0.096 RESID 26 (V): HA 3.397 3.397 3.656 -0.259 RESID 26 (V): C 177.950 177.950 177.541 0.409 RESID 26 (V): CA 67.660 67.660 66.553 1.107 RESID 26 (V): CB 30.840 30.840 31.668 -0.828 RESID 26 (V): H 8.070 8.070 7.846 0.224 RESID 27 (K): N 118.860 118.860 121.006 -2.146 RESID 27 (K): HA 4.580 4.580 4.184 0.396 RESID 27 (K): C 180.550 180.550 179.063 1.487 RESID 27 (K): CA 59.250 59.250 59.887 -0.637 RESID 27 (K): CB 33.730 33.730 32.347 1.383 RESID 27 (K): H 8.560 8.560 8.171 0.389 RESID 28 (A): N 123.440 123.440 121.375 2.065 RESID 28 (A): HA 4.160 4.160 4.140 0.020 RESID 28 (A): C 180.300 180.300 179.351 0.949 RESID 28 (A): CA 55.370 55.370 54.944 0.426 RESID 28 (A): CB 17.710 17.710 18.426 -0.716 RESID 28 (A): H 8.060 8.060 8.206 -0.146 RESID 29 (K): N 119.940 119.940 119.075 0.865 RESID 29 (K): HA 4.207 4.207 4.057 0.150 RESID 29 (K): C 180.320 180.320 178.777 1.543 RESID 29 (K): CA 59.650 59.650 59.028 0.622 RESID 29 (K): CB 33.290 33.290 32.396 0.894 RESID 29 (K): H 7.850 7.850 7.555 0.295 RESID 30 (I): N 121.080 121.080 119.862 1.218 RESID 30 (I): HA 3.507 3.507 3.698 -0.191 RESID 30 (I): C 178.310 178.310 177.280 1.030 RESID 30 (I): CA 66.150 66.150 64.664 1.486 RESID 30 (I): CB 36.800 36.800 37.917 -1.117 RESID 30 (I): H 8.280 8.280 8.281 -0.001 RESID 31 (Q): N 123.490 123.490 121.311 2.179 RESID 31 (Q): HA 3.829 3.829 3.990 -0.161 RESID 31 (Q): C 178.890 178.890 178.269 0.621 RESID 31 (Q): CA 60.000 60.000 59.263 0.737 RESID 31 (Q): CB 27.720 27.720 28.604 -0.884 RESID 31 (Q): H 8.580 8.580 8.247 0.333 RESID 32 (D): N 119.360 119.360 118.127 1.233 RESID 32 (D): HA 4.354 4.354 4.487 -0.133 RESID 32 (D): C 177.250 177.250 177.076 0.174 RESID 32 (D): CA 57.190 57.190 56.170 1.020 RESID 32 (D): CB 40.580 40.580 40.722 -0.142 RESID 32 (D): H 8.010 8.010 7.951 0.059 RESID 33 (K): N 115.130 115.130 118.361 -3.231 RESID 33 (K): HA 4.337 4.337 4.354 -0.017 RESID 33 (K): C 177.870 177.870 178.023 -0.153 RESID 33 (K): CA 58.050 58.050 57.829 0.221 RESID 33 (K): CB 34.170 34.170 34.373 -0.203 RESID 33 (K): H 7.430 7.430 7.408 0.022 RESID 34 (E): N 113.870 113.870 115.980 -2.110 RESID 34 (E): HA 4.625 4.625 4.447 0.178 RESID 34 (E): C 177.840 177.840 177.473 0.367 RESID 34 (E): CA 55.170 55.170 56.632 -1.462 RESID 34 (E): CB 32.660 32.660 30.984 1.676 RESID 34 (E): H 8.740 8.740 8.502 0.238 RESID 35 (G): N 108.650 108.650 108.764 -0.114 RESID 35 (G): C 173.960 173.960 174.199 -0.239 RESID 35 (G): CA 46.080 46.080 45.176 0.904 RESID 35 (G): H 8.530 8.530 8.289 0.241 RESID 36 (I): N 119.880 119.880 118.285 1.595 RESID 36 (I): HA 4.445 4.445 4.612 -0.167 RESID 36 (I): C 173.590 173.590 173.660 -0.070 RESID 36 (I): CA 57.750 57.750 57.566 0.185 RESID 36 (I): CB 40.580 40.580 37.939 2.641 RESID 36 (I): H 6.150 6.150 7.679 -1.529 RESID 37 (P): HA 4.634 4.634 4.586 0.048 RESID 37 (P): C 176.940 176.940 176.125 0.815 RESID 37 (P): CA 61.660 61.660 62.129 -0.469 RESID 37 (P): CB 31.850 31.850 30.888 0.962 RESID 38 (P): HA 4.117 4.117 4.084 0.033 RESID 38 (P): C 178.320 178.320 178.530 -0.210 RESID 38 (P): CA 66.260 66.260 66.010 0.250 RESID 38 (P): CB 32.890 32.890 31.619 1.271 RESID 39 (D): N 113.380 113.380 114.948 -1.568 RESID 39 (D): HA 4.430 4.430 4.364 0.066 RESID 39 (D): C 177.090 177.090 177.553 -0.463 RESID 39 (D): CA 55.640 55.640 56.638 -0.998 RESID 39 (D): CB 39.540 39.540 39.651 -0.111 RESID 39 (D): H 8.550 8.550 8.661 -0.111 RESID 40 (Q): N 116.780 116.780 115.532 1.248 RESID 40 (Q): HA 4.464 4.464 4.163 0.301 RESID 40 (Q): C 175.380 175.380 176.504 -1.124 RESID 40 (Q): CA 55.640 55.640 56.279 -0.639 RESID 40 (Q): CB 30.140 30.140 29.009 1.131 RESID 40 (Q): H 7.820 7.820 7.764 0.056 RESID 41 (Q): N 117.720 117.720 118.820 -1.100 RESID 41 (Q): HA 4.244 4.244 4.679 -0.435 RESID 41 (Q): C 176.300 176.300 175.742 0.558 RESID 41 (Q): CA 56.470 56.470 55.563 0.907 RESID 41 (Q): CB 31.650 31.650 29.839 1.811 RESID 41 (Q): H 7.480 7.480 7.755 -0.275 RESID 42 (R): N 122.680 122.680 125.720 -3.040 RESID 42 (R): HA 4.500 4.500 4.590 -0.090 RESID 42 (R): C 174.050 174.050 173.968 0.082 RESID 42 (R): CA 55.050 55.050 54.952 0.098 RESID 42 (R): CB 31.750 31.750 33.031 -1.281 RESID 42 (R): H 8.530 8.530 8.769 -0.239 RESID 43 (L): N 124.040 124.040 127.985 -3.945 RESID 43 (L): C 175.290 175.290 175.381 -0.091 RESID 43 (L): CA 52.980 52.980 53.996 -1.016 RESID 43 (L): CB 45.790 45.790 43.705 2.085 RESID 43 (L): H 8.820 8.820 8.874 -0.054 RESID 44 (I): N 121.920 121.920 121.882 0.038 RESID 44 (I): HA 4.992 4.992 4.788 0.204 RESID 44 (I): C 176.060 176.060 174.344 1.716 RESID 44 (I): CA 58.980 58.980 60.144 -1.164 RESID 44 (I): CB 41.420 41.420 41.285 0.135 RESID 44 (I): H 9.030 9.030 8.387 0.643 RESID 45 (F): N 125.390 125.390 127.330 -1.940 RESID 45 (F): HA 5.045 5.045 5.068 -0.023 RESID 45 (F): C 174.470 174.470 174.574 -0.104 RESID 45 (F): CA 57.020 57.020 55.841 1.179 RESID 45 (F): CB 43.760 43.760 43.270 0.490 RESID 45 (F): H 8.830 8.830 8.910 -0.080 RESID 46 (A): N 132.200 132.200 129.121 3.079 RESID 46 (A): HA 3.690 3.690 3.675 0.015 RESID 46 (A): C 177.290 177.290 177.906 -0.616 RESID 46 (A): CA 52.540 52.540 52.280 0.260 RESID 46 (A): CB 16.570 16.570 16.492 0.078 RESID 46 (A): H 8.810 8.810 8.560 0.250 RESID 47 (G): N 102.340 102.340 105.602 -3.262 RESID 47 (G): C 173.810 173.810 174.173 -0.363 RESID 47 (G): CA 45.350 45.350 45.169 0.180 RESID 47 (G): H 8.130 8.130 8.552 -0.422 RESID 48 (K): N 121.570 121.570 120.925 0.645 RESID 48 (K): HA 4.622 4.622 4.613 0.009 RESID 48 (K): C 174.700 174.700 175.322 -0.622 RESID 48 (K): CA 54.550 54.550 55.022 -0.471 RESID 48 (K): CB 34.530 34.530 34.775 -0.245 RESID 48 (K): H 7.980 7.980 8.040 -0.060 RESID 49 (Q): N 122.410 122.410 123.540 -1.130 RESID 49 (Q): HA 4.560 4.560 4.495 0.065 RESID 49 (Q): C 175.670 175.670 175.865 -0.195 RESID 49 (Q): CA 55.740 55.740 56.193 -0.453 RESID 49 (Q): CB 29.000 29.000 29.264 -0.264 RESID 49 (Q): H 8.600 8.600 8.562 0.038 RESID 50 (L): N 125.520 125.520 128.165 -2.645 RESID 50 (L): HA 4.090 4.090 4.258 -0.168 RESID 50 (L): C 176.660 176.660 175.793 0.867 RESID 50 (L): CA 54.240 54.240 53.780 0.460 RESID 50 (L): CB 41.570 41.570 41.791 -0.221 RESID 50 (L): H 8.530 8.530 8.723 -0.193 RESID 51 (E): N 122.940 122.940 124.860 -1.920 RESID 51 (E): HA 4.488 4.488 4.397 0.091 RESID 51 (E): C 175.870 175.870 177.127 -1.257 RESID 51 (E): CA 55.960 55.960 55.466 0.494 RESID 51 (E): CB 31.570 31.570 31.583 -0.013 RESID 51 (E): H 8.400 8.400 8.302 0.098 RESID 52 (D): N 120.030 120.030 127.790 -7.760 RESID 52 (D): HA 4.359 4.359 4.346 0.013 RESID 52 (D): C 177.330 177.330 177.835 -0.505 RESID 52 (D): CA 56.960 56.960 58.498 -1.538 RESID 52 (D): CB 40.850 40.850 40.820 0.030 RESID 52 (D): H 8.160 8.160 8.772 -0.612 RESID 53 (G): N 106.660 106.660 104.881 1.779 RESID 53 (G): C 174.870 174.870 174.180 0.690 RESID 53 (G): CA 45.170 45.170 44.998 0.172 RESID 53 (G): H 9.390 9.390 8.726 0.664 RESID 54 (R): N 119.050 119.050 119.568 -0.518 RESID 54 (R): HA 4.695 4.695 4.651 0.044 RESID 54 (R): C 175.350 175.350 174.796 0.554 RESID 54 (R): CA 54.390 54.390 54.122 0.268 RESID 54 (R): CB 32.650 32.650 32.233 0.417 RESID 54 (R): H 7.460 7.460 7.384 0.076 RESID 55 (T): N 108.400 108.400 110.293 -1.893 RESID 55 (T): HA 5.240 5.240 5.166 0.074 RESID 55 (T): C 176.560 176.560 175.798 0.762 RESID 55 (T): CA 59.690 59.690 59.807 -0.117 RESID 55 (T): CB 72.260 72.260 72.104 0.156 RESID 55 (T): H 8.730 8.730 8.867 -0.137 RESID 56 (L): N 117.920 117.920 120.805 -2.885 RESID 56 (L): HA 4.060 4.060 4.103 -0.043 RESID 56 (L): C 180.810 180.810 179.205 1.605 RESID 56 (L): CA 58.710 58.710 58.327 0.383 RESID 56 (L): CB 40.370 40.370 41.694 -1.324 RESID 56 (L): H 8.140 8.140 8.383 -0.243 RESID 57 (S): N 113.330 113.330 115.078 -1.748 RESID 57 (S): HA 4.370 4.370 4.261 0.109 RESID 57 (S): C 178.310 178.310 176.726 1.584 RESID 57 (S): CA 61.080 61.080 61.778 -0.698 RESID 57 (S): CB 62.530 62.530 62.839 -0.309 RESID 57 (S): H 8.470 8.470 8.047 0.423 RESID 58 (D): N 124.190 124.190 121.887 2.303 RESID 58 (D): HA 4.296 4.296 4.315 -0.019 RESID 58 (D): C 177.400 177.400 177.110 0.290 RESID 58 (D): CA 57.180 57.180 56.810 0.370 RESID 58 (D): CB 40.100 40.100 40.523 -0.423 RESID 58 (D): H 7.930 7.930 7.665 0.265 RESID 59 (Y): N 115.510 115.510 114.788 0.722 RESID 59 (Y): HA 4.670 4.670 4.732 -0.062 RESID 59 (Y): C 174.700 174.700 174.659 0.041 RESID 59 (Y): CA 58.250 58.250 57.326 0.924 RESID 59 (Y): CB 40.070 40.070 38.477 1.593 RESID 59 (Y): H 7.250 7.250 7.393 -0.143 RESID 60 (N): N 115.900 115.900 116.556 -0.656 RESID 60 (N): HA 4.355 4.355 4.323 0.032 RESID 60 (N): C 174.340 174.340 174.117 0.223 RESID 60 (N): CA 54.120 54.120 54.334 -0.214 RESID 60 (N): CB 37.410 37.410 36.675 0.735 RESID 60 (N): H 8.150 8.150 7.712 0.438 RESID 61 (I): N 118.600 118.600 120.317 -1.717 RESID 61 (I): HA 3.393 3.393 3.788 -0.395 RESID 61 (I): C 174.610 174.610 174.897 -0.287 RESID 61 (I): CA 62.420 62.420 61.867 0.553 RESID 61 (I): CB 36.740 36.740 37.684 -0.944 RESID 61 (I): H 7.250 7.250 7.881 -0.631 RESID 62 (Q): N 124.740 124.740 125.498 -0.758 RESID 62 (Q): HA 4.506 4.506 4.794 -0.288 RESID 62 (Q): C 175.970 175.970 175.831 0.139 RESID 62 (Q): CA 53.660 53.660 52.796 0.864 RESID 62 (Q): CB 31.650 31.650 31.889 -0.239 RESID 62 (Q): H 7.610 7.610 7.977 -0.367 RESID 63 (K): N 120.300 120.300 119.883 0.417 RESID 63 (K): HA 4.001 4.001 4.245 -0.244 RESID 63 (K): C 175.810 175.810 177.512 -1.702 RESID 63 (K): CA 57.790 57.790 57.675 0.115 RESID 63 (K): CB 32.650 32.650 32.369 0.281 RESID 63 (K): H 8.490 8.490 8.627 -0.137 RESID 64 (E): N 113.950 113.950 119.498 -5.548 RESID 64 (E): HA 3.465 3.465 3.585 -0.120 RESID 64 (E): C 175.250 175.250 176.266 -1.016 RESID 64 (E): CA 57.890 57.890 58.415 -0.525 RESID 64 (E): CB 25.900 25.900 28.840 -2.940 RESID 64 (E): H 9.280 9.280 9.014 0.266 RESID 65 (S): N 114.730 114.730 115.847 -1.117 RESID 65 (S): HA 4.640 4.640 4.537 0.103 RESID 65 (S): C 172.160 172.160 174.046 -1.886 RESID 65 (S): CA 60.890 60.890 60.568 0.322 RESID 65 (S): CB 64.910 64.910 63.859 1.050 RESID 65 (S): H 7.670 7.670 7.662 0.008 RESID 66 (T): N 117.110 117.110 119.256 -2.146 RESID 66 (T): HA 5.270 5.270 5.023 0.247 RESID 66 (T): C 173.950 173.950 174.380 -0.430 RESID 66 (T): CA 62.340 62.340 62.249 0.091 RESID 66 (T): CB 70.080 70.080 70.133 -0.053 RESID 66 (T): H 8.730 8.730 8.423 0.307 RESID 67 (L): N 127.110 127.110 125.232 1.878 RESID 67 (L): HA 5.060 5.060 4.822 0.238 RESID 67 (L): C 175.770 175.770 175.591 0.179 RESID 67 (L): CA 53.900 53.900 53.903 -0.003 RESID 67 (L): CB 44.260 44.260 43.564 0.696 RESID 67 (L): H 9.410 9.410 9.155 0.255 RESID 68 (H): N 118.380 118.380 121.292 -2.912 RESID 68 (H): HA 5.240 5.240 5.243 -0.003 RESID 68 (H): C 173.150 173.150 174.115 -0.965 RESID 68 (H): CA 55.000 55.000 53.908 1.092 RESID 68 (H): CB 30.530 30.530 30.928 -0.398 RESID 68 (H): H 9.230 9.230 9.126 0.104 RESID 69 (L): N 124.460 124.460 130.610 -6.150 RESID 69 (L): HA 5.190 5.190 4.606 0.584 RESID 69 (L): C 175.270 175.270 174.258 1.012 RESID 69 (L): CA 53.890 53.890 54.213 -0.323 RESID 69 (L): CB 44.380 44.380 43.095 1.285 RESID 69 (L): H 8.340 8.340 7.689 0.651 RESID 70 (V): N 126.940 126.940 127.083 -0.143 RESID 70 (V): HA 4.350 4.350 4.329 0.021 RESID 70 (V): C 174.000 174.000 174.649 -0.649 RESID 70 (V): CA 60.800 60.800 60.755 0.045 RESID 70 (V): CB 34.910 34.910 34.252 0.658 RESID 70 (V): H 9.200 9.200 8.855 0.345 RESID 71 (L): N 123.130 123.130 125.254 -2.124 RESID 71 (L): HA 5.060 5.060 5.189 -0.129 RESID 71 (L): C 177.830 177.830 177.223 0.607 RESID 71 (L): CA 53.940 53.940 53.026 0.914 RESID 71 (L): CB 42.850 42.850 43.960 -1.110 RESID 71 (L): H 8.120 8.120 8.345 -0.225 RESID 72 (R): N 123.490 123.490 124.381 -0.891 RESID 72 (R): HA 4.301 4.301 4.293 0.008 RESID 72 (R): C 175.350 175.350 175.477 -0.127 RESID 72 (R): CA 55.610 55.610 56.426 -0.816 RESID 72 (R): CB 31.350 31.350 31.003 0.347 RESID 72 (R): H 8.580 8.580 8.183 0.397 N HA C CA CB H RESID 3 (I): 0.843 -0.384 -1.059 0.363 0.133 -0.196 RESID 4 (F): -1.787 0.024 -0.405 -0.332 0.019 -0.195 RESID 5 (V): 0.898 -0.193 0.401 -0.549 -0.425 0.059 RESID 6 (K): 0.536 0.085 1.225 -0.028 -1.416 -0.346 RESID 7 (T): -0.945 0.174 0.971 0.315 -0.691 -0.097 RESID 8 (L): -0.683 0.011 1.273 0.282 -0.287 0.130 RESID 9 (T): -3.676 0.015 -0.148 0.113 -0.190 0.037 RESID 10 (G): -1.834 ----- -0.727 0.235 ----- -0.195 RESID 11 (K): -0.264 -0.213 0.486 0.594 -0.650 -0.435 RESID 12 (T): 2.727 -0.305 -0.242 1.335 -0.342 0.424 RESID 13 (I): 5.004 -0.147 0.575 0.339 0.941 0.123 RESID 14 (T): 1.050 -0.084 0.256 0.101 -0.676 0.244 RESID 15 (L): 1.244 -0.041 -0.733 -0.270 1.093 -0.202 RESID 16 (E): 0.264 -0.312 0.293 -0.557 -1.657 -0.436 RESID 17 (V): -1.500 -0.113 -0.484 -0.005 1.190 0.376 RESID 18 (E): -1.932 0.220 0.537 0.637 0.294 0.294 RESID 19 (P): ----- -0.193 -2.247 0.292 -0.094 ----- RESID 20 (S): -8.009 0.032 -0.185 -1.864 0.748 -1.091 RESID 21 (D): -1.598 -0.004 0.575 0.130 -0.610 0.054 RESID 22 (T): -1.926 0.186 0.680 -1.464 0.857 -0.333 RESID 23 (I): -0.344 -0.125 1.503 -0.749 -2.080 -0.083 RESID 24 (E): -0.366 -0.114 0.007 0.292 -1.286 1.617 RESID 25 (N): 3.383 -0.056 0.385 0.496 -0.190 0.187 RESID 26 (V): 0.096 -0.259 0.409 1.107 -0.828 0.224 RESID 27 (K): -2.146 0.396 1.487 -0.637 1.383 0.389 RESID 28 (A): 2.065 0.020 0.949 0.426 -0.716 -0.146 RESID 29 (K): 0.865 0.150 1.543 0.622 0.894 0.295 RESID 30 (I): 1.218 -0.191 1.030 1.486 -1.117 -0.001 RESID 31 (Q): 2.179 -0.161 0.621 0.737 -0.884 0.333 RESID 32 (D): 1.233 -0.133 0.174 1.020 -0.142 0.059 RESID 33 (K): -3.231 -0.017 -0.153 0.221 -0.203 0.022 RESID 34 (E): -2.110 0.178 0.367 -1.462 1.676 0.238 RESID 35 (G): -0.114 ----- -0.239 0.904 ----- 0.241 RESID 36 (I): 1.595 -0.167 -0.070 0.185 2.641 -1.529 RESID 37 (P): ----- 0.048 0.815 -0.469 0.962 ----- RESID 38 (P): ----- 0.033 -0.210 0.250 1.271 ----- RESID 39 (D): -1.568 0.066 -0.463 -0.998 -0.111 -0.111 RESID 40 (Q): 1.248 0.301 -1.124 -0.639 1.131 0.056 RESID 41 (Q): -1.100 -0.435 0.558 0.907 1.811 -0.275 RESID 42 (R): -3.040 -0.090 0.082 0.098 -1.281 -0.239 RESID 43 (L): -3.945 ----- -0.091 -1.016 2.085 -0.054 RESID 44 (I): 0.038 0.204 1.716 -1.164 0.135 0.643 RESID 45 (F): -1.940 -0.023 -0.104 1.179 0.490 -0.080 RESID 46 (A): 3.079 0.015 -0.616 0.260 0.078 0.250 RESID 47 (G): -3.262 ----- -0.363 0.180 ----- -0.422 RESID 48 (K): 0.645 0.009 -0.622 -0.471 -0.245 -0.060 RESID 49 (Q): -1.130 0.065 -0.195 -0.453 -0.264 0.038 RESID 50 (L): -2.645 -0.168 0.867 0.460 -0.221 -0.193 RESID 51 (E): -1.920 0.091 -1.257 0.494 -0.013 0.098 RESID 52 (D): -7.760 0.013 -0.505 -1.538 0.030 -0.612 RESID 53 (G): 1.779 ----- 0.690 0.172 ----- 0.664 RESID 54 (R): -0.518 0.044 0.554 0.268 0.417 0.076 RESID 55 (T): -1.893 0.074 0.762 -0.117 0.156 -0.137 RESID 56 (L): -2.885 -0.043 1.605 0.383 -1.324 -0.243 RESID 57 (S): -1.748 0.109 1.584 -0.698 -0.309 0.423 RESID 58 (D): 2.303 -0.019 0.290 0.370 -0.423 0.265 RESID 59 (Y): 0.722 -0.062 0.041 0.924 1.593 -0.143 RESID 60 (N): -0.656 0.032 0.223 -0.214 0.735 0.438 RESID 61 (I): -1.717 -0.395 -0.287 0.553 -0.944 -0.631 RESID 62 (Q): -0.758 -0.288 0.139 0.864 -0.239 -0.367 RESID 63 (K): 0.417 -0.244 -1.702 0.115 0.281 -0.137 RESID 64 (E): -5.548 -0.120 -1.016 -0.525 -2.940 0.266 RESID 65 (S): -1.117 0.103 -1.886 0.322 1.050 0.008 RESID 66 (T): -2.146 0.247 -0.430 0.091 -0.053 0.307 RESID 67 (L): 1.878 0.238 0.179 -0.003 0.696 0.255 RESID 68 (H): -2.912 -0.003 -0.965 1.092 -0.398 0.104 RESID 69 (L): -6.150 0.584 1.012 -0.323 1.285 0.651 RESID 70 (V): -0.143 0.021 -0.649 0.045 0.658 0.345 RESID 71 (L): -2.124 -0.129 0.607 0.914 -1.110 -0.225 RESID 72 (R): -0.891 0.008 -0.127 -0.816 0.347 0.397 DATA CS_STAT_INFO N RMS: 2.537 ppm Count: 68 Average Difference: 0.759 +/- 2.438 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 74 Average Difference: -0.011 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 71 Average Difference: -0.114 +/- 0.835 ppm DATA CS_STAT_INFO CA RMS: 0.704 ppm Count: 71 Average Difference: -0.066 +/- 0.706 ppm DATA CS_STAT_INFO CB RMS: 1.005 ppm Count: 67 Average Difference: -0.050 +/- 1.012 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 68 Average Difference: -0.025 +/- 0.420 ppm ############################################################################ For conformer 227: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 124.843 -1.623 RESID 2 (Q): HA 5.249 5.249 5.576 -0.327 RESID 2 (Q): C 175.920 175.920 174.974 0.946 RESID 2 (Q): CA 55.080 55.080 54.127 0.953 RESID 2 (Q): CB 30.760 30.760 31.472 -0.712 RESID 2 (Q): H 8.900 8.900 8.400 0.500 RESID 3 (I): N 115.340 115.340 113.396 1.944 RESID 3 (I): HA 4.213 4.213 4.222 -0.009 RESID 3 (I): C 172.450 172.450 173.385 -0.935 RESID 3 (I): CA 59.570 59.570 59.581 -0.011 RESID 3 (I): CB 42.210 42.210 42.198 0.012 RESID 3 (I): H 8.320 8.320 8.717 -0.397 RESID 4 (F): N 118.110 118.110 118.062 0.048 RESID 4 (F): HA 5.630 5.630 5.538 0.092 RESID 4 (F): C 175.320 175.320 175.115 0.205 RESID 4 (F): CA 55.210 55.210 55.010 0.200 RESID 4 (F): CB 41.480 41.480 42.249 -0.769 RESID 4 (F): H 8.610 8.610 8.735 -0.125 RESID 5 (V): N 121.000 121.000 121.693 -0.693 RESID 5 (V): HA 4.725 4.725 4.998 -0.273 RESID 5 (V): C 174.870 174.870 174.872 -0.002 RESID 5 (V): CA 60.620 60.620 61.203 -0.583 RESID 5 (V): CB 34.230 34.230 33.986 0.244 RESID 5 (V): H 9.300 9.300 9.421 -0.121 RESID 6 (K): N 127.520 127.520 127.906 -0.386 RESID 6 (K): HA 5.367 5.367 5.270 0.097 RESID 6 (K): C 177.140 177.140 176.464 0.676 RESID 6 (K): CA 54.520 54.520 53.951 0.569 RESID 6 (K): CB 35.050 35.050 35.143 -0.093 RESID 6 (K): H 8.820 8.820 9.402 -0.582 RESID 7 (T): N 115.400 115.400 115.557 -0.157 RESID 7 (T): HA 4.970 4.970 4.599 0.371 RESID 7 (T): C 176.910 176.910 176.029 0.881 RESID 7 (T): CA 60.470 60.470 60.432 0.038 RESID 7 (T): CB 70.630 70.630 70.378 0.252 RESID 7 (T): H 8.730 8.730 8.730 0.000 RESID 8 (L): N 121.330 121.330 119.153 2.177 RESID 8 (L): HA 4.310 4.310 4.427 -0.117 RESID 8 (L): C 178.800 178.800 177.919 0.881 RESID 8 (L): CA 57.580 57.580 57.069 0.511 RESID 8 (L): CB 41.970 41.970 42.058 -0.088 RESID 8 (L): H 9.100 9.100 8.536 0.564 RESID 9 (T): N 105.590 105.590 107.172 -1.582 RESID 9 (T): HA 4.428 4.428 4.237 0.191 RESID 9 (T): C 175.520 175.520 175.629 -0.109 RESID 9 (T): CA 61.400 61.400 62.167 -0.767 RESID 9 (T): CB 69.140 69.140 68.894 0.245 RESID 9 (T): H 7.630 7.630 7.780 -0.150 RESID 10 (G): N 108.890 108.890 109.620 -0.730 RESID 10 (G): C 174.070 174.070 174.157 -0.087 RESID 10 (G): CA 45.460 45.460 45.251 0.209 RESID 10 (G): H 7.810 7.810 7.681 0.129 RESID 11 (K): N 121.600 121.600 120.846 0.754 RESID 11 (K): HA 4.361 4.361 4.769 -0.408 RESID 11 (K): C 175.940 175.940 175.795 0.145 RESID 11 (K): CA 56.280 56.280 53.773 2.507 RESID 11 (K): CB 33.200 33.200 34.321 -1.121 RESID 11 (K): H 7.280 7.280 8.262 -0.982 RESID 12 (T): N 120.440 120.440 116.102 4.338 RESID 12 (T): HA 5.046 5.046 5.086 -0.040 RESID 12 (T): C 174.320 174.320 175.589 -1.269 RESID 12 (T): CA 62.390 62.390 61.147 1.243 RESID 12 (T): CB 69.910 69.910 69.443 0.467 RESID 12 (T): H 8.650 8.650 8.421 0.229 RESID 13 (I): N 127.110 127.110 120.344 6.766 RESID 13 (I): HA 4.544 4.544 4.688 -0.144 RESID 13 (I): C 175.220 175.220 174.614 0.606 RESID 13 (I): CA 59.980 59.980 60.098 -0.118 RESID 13 (I): CB 40.950 40.950 39.617 1.333 RESID 13 (I): H 9.450 9.450 8.916 0.534 RESID 14 (T): N 121.520 121.520 121.048 0.472 RESID 14 (T): HA 4.964 4.964 5.488 -0.524 RESID 14 (T): C 173.790 173.790 174.159 -0.369 RESID 14 (T): CA 61.940 61.940 61.800 0.140 RESID 14 (T): CB 69.650 69.650 70.792 -1.142 RESID 14 (T): H 8.710 8.710 8.305 0.405 RESID 15 (L): N 124.800 124.800 124.484 0.316 RESID 15 (L): HA 4.780 4.780 4.778 0.002 RESID 15 (L): C 174.670 174.670 175.140 -0.470 RESID 15 (L): CA 52.830 52.830 53.672 -0.842 RESID 15 (L): CB 47.070 47.070 45.637 1.433 RESID 15 (L): H 8.710 8.710 9.115 -0.405 RESID 16 (E): N 122.160 122.160 122.802 -0.642 RESID 16 (E): HA 4.917 4.917 4.905 0.012 RESID 16 (E): C 175.860 175.860 176.111 -0.251 RESID 16 (E): CA 54.820 54.820 55.839 -1.019 RESID 16 (E): CB 29.450 29.450 30.325 -0.875 RESID 16 (E): H 8.140 8.140 8.689 -0.549 RESID 17 (V): N 117.210 117.210 118.310 -1.100 RESID 17 (V): HA 4.714 4.714 4.956 -0.242 RESID 17 (V): C 174.160 174.160 174.797 -0.637 RESID 17 (V): CA 58.430 58.430 58.888 -0.458 RESID 17 (V): CB 36.400 36.400 35.878 0.522 RESID 17 (V): H 8.900 8.900 8.896 0.004 RESID 18 (E): N 118.990 118.990 120.918 -1.928 RESID 18 (E): HA 5.079 5.079 4.863 0.216 RESID 18 (E): C 176.160 176.160 175.391 0.769 RESID 18 (E): CA 52.720 52.720 52.810 -0.090 RESID 18 (E): CB 30.310 30.310 31.029 -0.720 RESID 18 (E): H 8.640 8.640 8.760 -0.120 RESID 19 (P): HA 4.141 4.141 4.291 -0.150 RESID 19 (P): C 175.310 175.310 177.815 -2.505 RESID 19 (P): CA 65.470 65.470 65.321 0.149 RESID 19 (P): CB 31.950 31.950 32.027 -0.077 RESID 20 (S): N 103.400 103.400 109.855 -6.455 RESID 20 (S): HA 4.370 4.370 4.293 0.077 RESID 20 (S): C 174.660 174.660 174.775 -0.115 RESID 20 (S): CA 57.400 57.400 59.124 -1.724 RESID 20 (S): CB 63.370 63.370 62.554 0.816 RESID 20 (S): H 7.040 7.040 8.073 -1.033 RESID 21 (D): N 123.480 123.480 124.955 -1.475 RESID 21 (D): HA 4.695 4.695 4.830 -0.135 RESID 21 (D): C 176.360 176.360 176.009 0.351 RESID 21 (D): CA 55.700 55.700 54.786 0.914 RESID 21 (D): CB 40.800 40.800 41.791 -0.991 RESID 21 (D): H 8.030 8.030 7.831 0.199 RESID 22 (T): N 108.800 108.800 113.208 -4.408 RESID 22 (T): HA 4.920 4.920 4.727 0.193 RESID 22 (T): C 176.750 176.750 176.179 0.571 RESID 22 (T): CA 59.690 59.690 61.095 -1.405 RESID 22 (T): CB 71.200 71.200 70.663 0.537 RESID 22 (T): H 7.900 7.900 8.219 -0.319 RESID 23 (I): N 121.190 121.190 122.714 -1.524 RESID 23 (I): HA 3.657 3.657 3.717 -0.060 RESID 23 (I): C 179.040 179.040 177.773 1.267 RESID 23 (I): CA 62.260 62.260 62.851 -0.591 RESID 23 (I): CB 34.350 34.350 36.341 -1.991 RESID 23 (I): H 8.560 8.560 8.655 -0.095 RESID 24 (E): N 120.830 120.830 121.000 -0.170 RESID 24 (E): HA 3.917 3.917 3.833 0.084 RESID 24 (E): C 178.640 178.640 178.813 -0.173 RESID 24 (E): CA 60.220 60.220 60.026 0.194 RESID 24 (E): CB 28.280 28.280 29.349 -1.069 RESID 24 (E): H 9.760 9.760 8.093 1.667 RESID 25 (N): N 120.570 120.570 117.509 3.061 RESID 25 (N): HA 4.525 4.525 4.501 0.024 RESID 25 (N): C 178.380 178.380 177.845 0.535 RESID 25 (N): CA 56.060 56.060 56.084 -0.024 RESID 25 (N): CB 38.450 38.450 38.737 -0.287 RESID 25 (N): H 7.920 7.920 7.633 0.286 RESID 26 (V): N 121.710 121.710 120.489 1.221 RESID 26 (V): HA 3.397 3.397 3.604 -0.207 RESID 26 (V): C 177.950 177.950 177.674 0.276 RESID 26 (V): CA 67.660 67.660 66.627 1.033 RESID 26 (V): CB 30.840 30.840 31.622 -0.782 RESID 26 (V): H 8.070 8.070 7.867 0.203 RESID 27 (K): N 118.860 118.860 120.112 -1.252 RESID 27 (K): HA 4.580 4.580 4.193 0.387 RESID 27 (K): C 180.550 180.550 178.971 1.579 RESID 27 (K): CA 59.250 59.250 59.567 -0.317 RESID 27 (K): CB 33.730 33.730 32.184 1.546 RESID 27 (K): H 8.560 8.560 8.469 0.091 RESID 28 (A): N 123.440 123.440 122.719 0.721 RESID 28 (A): HA 4.160 4.160 4.110 0.050 RESID 28 (A): C 180.300 180.300 179.287 1.013 RESID 28 (A): CA 55.370 55.370 55.032 0.338 RESID 28 (A): CB 17.710 17.710 18.384 -0.673 RESID 28 (A): H 8.060 8.060 8.014 0.046 RESID 29 (K): N 119.940 119.940 118.920 1.020 RESID 29 (K): HA 4.207 4.207 4.044 0.163 RESID 29 (K): C 180.320 180.320 179.195 1.125 RESID 29 (K): CA 59.650 59.650 59.600 0.050 RESID 29 (K): CB 33.290 33.290 32.368 0.922 RESID 29 (K): H 7.850 7.850 7.704 0.146 RESID 30 (I): N 121.080 121.080 120.674 0.406 RESID 30 (I): HA 3.507 3.507 3.574 -0.067 RESID 30 (I): C 178.310 178.310 177.410 0.900 RESID 30 (I): CA 66.150 66.150 65.500 0.650 RESID 30 (I): CB 36.800 36.800 37.653 -0.853 RESID 30 (I): H 8.280 8.280 8.067 0.213 RESID 31 (Q): N 123.490 123.490 120.575 2.915 RESID 31 (Q): HA 3.829 3.829 3.869 -0.040 RESID 31 (Q): C 178.890 178.890 178.367 0.523 RESID 31 (Q): CA 60.000 60.000 59.354 0.646 RESID 31 (Q): CB 27.720 27.720 28.471 -0.751 RESID 31 (Q): H 8.580 8.580 8.202 0.378 RESID 32 (D): N 119.360 119.360 118.875 0.485 RESID 32 (D): HA 4.354 4.354 4.402 -0.048 RESID 32 (D): C 177.250 177.250 178.107 -0.857 RESID 32 (D): CA 57.190 57.190 56.676 0.514 RESID 32 (D): CB 40.580 40.580 40.789 -0.209 RESID 32 (D): H 8.010 8.010 7.855 0.155 RESID 33 (K): N 115.130 115.130 119.138 -4.008 RESID 33 (K): HA 4.337 4.337 4.209 0.128 RESID 33 (K): C 177.870 177.870 178.577 -0.707 RESID 33 (K): CA 58.050 58.050 58.065 -0.015 RESID 33 (K): CB 34.170 34.170 33.080 1.090 RESID 33 (K): H 7.430 7.430 7.542 -0.112 RESID 34 (E): N 113.870 113.870 115.214 -1.344 RESID 34 (E): HA 4.625 4.625 4.467 0.158 RESID 34 (E): C 177.840 177.840 177.286 0.554 RESID 34 (E): CA 55.170 55.170 56.084 -0.914 RESID 34 (E): CB 32.660 32.660 31.164 1.496 RESID 34 (E): H 8.740 8.740 8.094 0.646 RESID 35 (G): N 108.650 108.650 109.952 -1.302 RESID 35 (G): C 173.960 173.960 174.150 -0.190 RESID 35 (G): CA 46.080 46.080 45.684 0.396 RESID 35 (G): H 8.530 8.530 8.238 0.292 RESID 36 (I): N 119.880 119.880 116.975 2.905 RESID 36 (I): HA 4.445 4.445 4.622 -0.177 RESID 36 (I): C 173.590 173.590 173.868 -0.278 RESID 36 (I): CA 57.750 57.750 57.303 0.447 RESID 36 (I): CB 40.580 40.580 39.234 1.345 RESID 36 (I): H 6.150 6.150 7.502 -1.352 RESID 37 (P): HA 4.634 4.634 4.659 -0.025 RESID 37 (P): C 176.940 176.940 176.154 0.786 RESID 37 (P): CA 61.660 61.660 61.437 0.223 RESID 37 (P): CB 31.850 31.850 30.925 0.925 RESID 38 (P): HA 4.117 4.117 4.143 -0.026 RESID 38 (P): C 178.320 178.320 178.195 0.125 RESID 38 (P): CA 66.260 66.260 65.802 0.458 RESID 38 (P): CB 32.890 32.890 31.850 1.040 RESID 39 (D): N 113.380 113.380 115.554 -2.174 RESID 39 (D): HA 4.430 4.430 4.408 0.022 RESID 39 (D): C 177.090 177.090 178.017 -0.927 RESID 39 (D): CA 55.640 55.640 56.900 -1.260 RESID 39 (D): CB 39.540 39.540 40.611 -1.071 RESID 39 (D): H 8.550 8.550 8.597 -0.047 RESID 40 (Q): N 116.780 116.780 117.274 -0.494 RESID 40 (Q): HA 4.464 4.464 4.393 0.071 RESID 40 (Q): C 175.380 175.380 175.529 -0.149 RESID 40 (Q): CA 55.640 55.640 55.749 -0.109 RESID 40 (Q): CB 30.140 30.140 29.312 0.828 RESID 40 (Q): H 7.820 7.820 7.805 0.015 RESID 41 (Q): N 117.720 117.720 119.054 -1.334 RESID 41 (Q): HA 4.244 4.244 4.499 -0.255 RESID 41 (Q): C 176.300 176.300 174.836 1.464 RESID 41 (Q): CA 56.470 56.470 55.837 0.633 RESID 41 (Q): CB 31.650 31.650 30.278 1.372 RESID 41 (Q): H 7.480 7.480 7.204 0.276 RESID 42 (R): N 122.680 122.680 122.169 0.511 RESID 42 (R): HA 4.500 4.500 4.666 -0.166 RESID 42 (R): C 174.050 174.050 174.498 -0.448 RESID 42 (R): CA 55.050 55.050 53.542 1.508 RESID 42 (R): CB 31.750 31.750 32.896 -1.146 RESID 42 (R): H 8.530 8.530 8.806 -0.276 RESID 43 (L): N 124.040 124.040 124.342 -0.302 RESID 43 (L): C 175.290 175.290 175.581 -0.291 RESID 43 (L): CA 52.980 52.980 53.791 -0.811 RESID 43 (L): CB 45.790 45.790 44.644 1.147 RESID 43 (L): H 8.820 8.820 8.719 0.101 RESID 44 (I): N 121.920 121.920 121.191 0.729 RESID 44 (I): HA 4.992 4.992 5.168 -0.176 RESID 44 (I): C 176.060 176.060 174.187 1.873 RESID 44 (I): CA 58.980 58.980 60.138 -1.157 RESID 44 (I): CB 41.420 41.420 42.179 -0.759 RESID 44 (I): H 9.030 9.030 8.929 0.101 RESID 45 (F): N 125.390 125.390 126.888 -1.498 RESID 45 (F): HA 5.045 5.045 5.061 -0.016 RESID 45 (F): C 174.470 174.470 174.560 -0.090 RESID 45 (F): CA 57.020 57.020 56.595 0.425 RESID 45 (F): CB 43.760 43.760 42.827 0.933 RESID 45 (F): H 8.830 8.830 9.062 -0.232 RESID 46 (A): N 132.200 132.200 130.098 2.102 RESID 46 (A): HA 3.690 3.690 3.733 -0.043 RESID 46 (A): C 177.290 177.290 178.330 -1.040 RESID 46 (A): CA 52.540 52.540 52.074 0.466 RESID 46 (A): CB 16.570 16.570 16.614 -0.044 RESID 46 (A): H 8.810 8.810 9.074 -0.264 RESID 47 (G): N 102.340 102.340 103.395 -1.055 RESID 47 (G): C 173.810 173.810 174.567 -0.757 RESID 47 (G): CA 45.350 45.350 45.251 0.099 RESID 47 (G): H 8.130 8.130 8.695 -0.565 RESID 48 (K): N 121.570 121.570 121.461 0.109 RESID 48 (K): HA 4.622 4.622 4.563 0.059 RESID 48 (K): C 174.700 174.700 175.439 -0.739 RESID 48 (K): CA 54.550 54.550 54.978 -0.428 RESID 48 (K): CB 34.530 34.530 34.019 0.511 RESID 48 (K): H 7.980 7.980 7.441 0.539 RESID 49 (Q): N 122.410 122.410 123.496 -1.086 RESID 49 (Q): HA 4.560 4.560 4.500 0.060 RESID 49 (Q): C 175.670 175.670 175.918 -0.248 RESID 49 (Q): CA 55.740 55.740 56.106 -0.366 RESID 49 (Q): CB 29.000 29.000 29.379 -0.379 RESID 49 (Q): H 8.600 8.600 8.582 0.018 RESID 50 (L): N 125.520 125.520 129.348 -3.828 RESID 50 (L): HA 4.090 4.090 4.059 0.031 RESID 50 (L): C 176.660 176.660 176.060 0.600 RESID 50 (L): CA 54.240 54.240 54.249 -0.009 RESID 50 (L): CB 41.570 41.570 41.637 -0.067 RESID 50 (L): H 8.530 8.530 8.782 -0.252 RESID 51 (E): N 122.940 122.940 121.882 1.058 RESID 51 (E): HA 4.488 4.488 4.652 -0.164 RESID 51 (E): C 175.870 175.870 177.084 -1.214 RESID 51 (E): CA 55.960 55.960 54.378 1.582 RESID 51 (E): CB 31.570 31.570 32.777 -1.207 RESID 51 (E): H 8.400 8.400 8.194 0.206 RESID 52 (D): N 120.030 120.030 123.148 -3.118 RESID 52 (D): HA 4.359 4.359 4.405 -0.046 RESID 52 (D): C 177.330 177.330 177.594 -0.264 RESID 52 (D): CA 56.960 56.960 58.338 -1.378 RESID 52 (D): CB 40.850 40.850 41.066 -0.216 RESID 52 (D): H 8.160 8.160 8.883 -0.723 RESID 53 (G): N 106.660 106.660 106.039 0.621 RESID 53 (G): C 174.870 174.870 174.194 0.676 RESID 53 (G): CA 45.170 45.170 44.656 0.514 RESID 53 (G): H 9.390 9.390 8.338 1.052 RESID 54 (R): N 119.050 119.050 121.595 -2.545 RESID 54 (R): HA 4.695 4.695 4.648 0.047 RESID 54 (R): C 175.350 175.350 175.967 -0.617 RESID 54 (R): CA 54.390 54.390 54.953 -0.563 RESID 54 (R): CB 32.650 32.650 32.451 0.199 RESID 54 (R): H 7.460 7.460 7.599 -0.139 RESID 55 (T): N 108.400 108.400 111.960 -3.560 RESID 55 (T): HA 5.240 5.240 5.100 0.140 RESID 55 (T): C 176.560 176.560 176.504 0.056 RESID 55 (T): CA 59.690 59.690 60.270 -0.580 RESID 55 (T): CB 72.260 72.260 71.124 1.136 RESID 55 (T): H 8.730 8.730 9.145 -0.415 RESID 56 (L): N 117.920 117.920 122.551 -4.631 RESID 56 (L): HA 4.060 4.060 3.864 0.196 RESID 56 (L): C 180.810 180.810 179.146 1.664 RESID 56 (L): CA 58.710 58.710 58.531 0.179 RESID 56 (L): CB 40.370 40.370 41.467 -1.097 RESID 56 (L): H 8.140 8.140 8.919 -0.779 RESID 57 (S): N 113.330 113.330 114.448 -1.118 RESID 57 (S): HA 4.370 4.370 4.209 0.161 RESID 57 (S): C 178.310 178.310 176.881 1.429 RESID 57 (S): CA 61.080 61.080 61.889 -0.809 RESID 57 (S): CB 62.530 62.530 62.566 -0.036 RESID 57 (S): H 8.470 8.470 8.035 0.435 RESID 58 (D): N 124.190 124.190 123.609 0.581 RESID 58 (D): HA 4.296 4.296 4.336 -0.040 RESID 58 (D): C 177.400 177.400 177.828 -0.428 RESID 58 (D): CA 57.180 57.180 57.005 0.175 RESID 58 (D): CB 40.100 40.100 40.533 -0.433 RESID 58 (D): H 7.930 7.930 7.943 -0.013 RESID 59 (Y): N 115.510 115.510 115.889 -0.379 RESID 59 (Y): HA 4.670 4.670 4.531 0.139 RESID 59 (Y): C 174.700 174.700 174.999 -0.299 RESID 59 (Y): CA 58.250 58.250 57.668 0.582 RESID 59 (Y): CB 40.070 40.070 38.413 1.657 RESID 59 (Y): H 7.250 7.250 7.794 -0.544 RESID 60 (N): N 115.900 115.900 117.415 -1.515 RESID 60 (N): HA 4.355 4.355 4.466 -0.111 RESID 60 (N): C 174.340 174.340 174.950 -0.610 RESID 60 (N): CA 54.120 54.120 53.884 0.236 RESID 60 (N): CB 37.410 37.410 37.337 0.073 RESID 60 (N): H 8.150 8.150 7.728 0.422 RESID 61 (I): N 118.600 118.600 120.307 -1.707 RESID 61 (I): HA 3.393 3.393 3.812 -0.419 RESID 61 (I): C 174.610 174.610 175.671 -1.061 RESID 61 (I): CA 62.420 62.420 61.989 0.430 RESID 61 (I): CB 36.740 36.740 37.776 -1.036 RESID 61 (I): H 7.250 7.250 8.110 -0.860 RESID 62 (Q): N 124.740 124.740 127.126 -2.386 RESID 62 (Q): HA 4.506 4.506 4.663 -0.157 RESID 62 (Q): C 175.970 175.970 174.961 1.009 RESID 62 (Q): CA 53.660 53.660 53.384 0.276 RESID 62 (Q): CB 31.650 31.650 30.467 1.183 RESID 62 (Q): H 7.610 7.610 8.219 -0.609 RESID 63 (K): N 120.300 120.300 117.956 2.344 RESID 63 (K): HA 4.001 4.001 4.452 -0.451 RESID 63 (K): C 175.810 175.810 177.354 -1.544 RESID 63 (K): CA 57.790 57.790 57.050 0.741 RESID 63 (K): CB 32.650 32.650 32.957 -0.307 RESID 63 (K): H 8.490 8.490 8.243 0.247 RESID 64 (E): N 113.950 113.950 119.183 -5.233 RESID 64 (E): HA 3.465 3.465 3.010 0.455 RESID 64 (E): C 175.250 175.250 176.301 -1.051 RESID 64 (E): CA 57.890 57.890 57.495 0.395 RESID 64 (E): CB 25.900 25.900 28.425 -2.525 RESID 64 (E): H 9.280 9.280 8.670 0.610 RESID 65 (S): N 114.730 114.730 116.062 -1.332 RESID 65 (S): HA 4.640 4.640 4.360 0.280 RESID 65 (S): C 172.160 172.160 173.730 -1.570 RESID 65 (S): CA 60.890 60.890 60.845 0.045 RESID 65 (S): CB 64.910 64.910 63.669 1.241 RESID 65 (S): H 7.670 7.670 7.442 0.228 RESID 66 (T): N 117.110 117.110 119.273 -2.163 RESID 66 (T): HA 5.270 5.270 5.181 0.089 RESID 66 (T): C 173.950 173.950 174.229 -0.279 RESID 66 (T): CA 62.340 62.340 61.728 0.612 RESID 66 (T): CB 70.080 70.080 69.924 0.156 RESID 66 (T): H 8.730 8.730 8.326 0.404 RESID 67 (L): N 127.110 127.110 126.902 0.208 RESID 67 (L): HA 5.060 5.060 4.734 0.326 RESID 67 (L): C 175.770 175.770 175.671 0.099 RESID 67 (L): CA 53.900 53.900 54.124 -0.224 RESID 67 (L): CB 44.260 44.260 43.370 0.890 RESID 67 (L): H 9.410 9.410 9.179 0.231 RESID 68 (H): N 118.380 118.380 122.187 -3.807 RESID 68 (H): HA 5.240 5.240 5.187 0.053 RESID 68 (H): C 173.150 173.150 173.892 -0.742 RESID 68 (H): CA 55.000 55.000 54.118 0.882 RESID 68 (H): CB 30.530 30.530 31.205 -0.675 RESID 68 (H): H 9.230 9.230 9.284 -0.054 RESID 69 (L): N 124.460 124.460 130.259 -5.799 RESID 69 (L): HA 5.190 5.190 5.156 0.034 RESID 69 (L): C 175.270 175.270 174.450 0.820 RESID 69 (L): CA 53.890 53.890 53.458 0.432 RESID 69 (L): CB 44.380 44.380 44.601 -0.221 RESID 69 (L): H 8.340 8.340 8.023 0.317 RESID 70 (V): N 126.940 126.940 122.292 4.648 RESID 70 (V): HA 4.350 4.350 4.442 -0.092 RESID 70 (V): C 174.000 174.000 173.464 0.536 RESID 70 (V): CA 60.800 60.800 60.501 0.299 RESID 70 (V): CB 34.910 34.910 36.007 -1.097 RESID 70 (V): H 9.200 9.200 8.880 0.320 RESID 71 (L): N 123.130 123.130 123.079 0.051 RESID 71 (L): HA 5.060 5.060 5.034 0.026 RESID 71 (L): C 177.830 177.830 177.713 0.117 RESID 71 (L): CA 53.940 53.940 52.681 1.260 RESID 71 (L): CB 42.850 42.850 42.471 0.379 RESID 71 (L): H 8.120 8.120 8.347 -0.227 RESID 72 (R): N 123.490 123.490 123.856 -0.366 RESID 72 (R): HA 4.301 4.301 3.983 0.318 RESID 72 (R): C 175.350 175.350 175.423 -0.073 RESID 72 (R): CA 55.610 55.610 57.600 -1.990 RESID 72 (R): CB 31.350 31.350 30.894 0.456 RESID 72 (R): H 8.580 8.580 8.214 0.366 N HA C CA CB H RESID 3 (I): 1.944 -0.009 -0.935 -0.011 0.012 -0.397 RESID 4 (F): 0.048 0.092 0.205 0.200 -0.769 -0.125 RESID 5 (V): -0.693 -0.273 -0.002 -0.583 0.244 -0.121 RESID 6 (K): -0.386 0.097 0.676 0.569 -0.093 -0.582 RESID 7 (T): -0.157 0.371 0.881 0.038 0.252 0.000 RESID 8 (L): 2.177 -0.117 0.881 0.511 -0.088 0.564 RESID 9 (T): -1.582 0.191 -0.109 -0.767 0.245 -0.150 RESID 10 (G): -0.730 ----- -0.087 0.209 ----- 0.129 RESID 11 (K): 0.754 -0.408 0.145 2.507 -1.121 -0.982 RESID 12 (T): 4.338 -0.040 -1.269 1.243 0.467 0.229 RESID 13 (I): 6.766 -0.144 0.606 -0.118 1.333 0.534 RESID 14 (T): 0.472 -0.524 -0.369 0.140 -1.142 0.405 RESID 15 (L): 0.316 0.002 -0.470 -0.842 1.433 -0.405 RESID 16 (E): -0.642 0.012 -0.251 -1.019 -0.875 -0.549 RESID 17 (V): -1.100 -0.242 -0.637 -0.458 0.522 0.004 RESID 18 (E): -1.928 0.216 0.769 -0.090 -0.720 -0.120 RESID 19 (P): ----- -0.150 -2.505 0.149 -0.077 ----- RESID 20 (S): -6.455 0.077 -0.115 -1.724 0.816 -1.033 RESID 21 (D): -1.475 -0.135 0.351 0.914 -0.991 0.199 RESID 22 (T): -4.408 0.193 0.571 -1.405 0.537 -0.319 RESID 23 (I): -1.524 -0.060 1.267 -0.591 -1.991 -0.095 RESID 24 (E): -0.170 0.084 -0.173 0.194 -1.069 1.667 RESID 25 (N): 3.061 0.024 0.535 -0.024 -0.287 0.286 RESID 26 (V): 1.221 -0.207 0.276 1.033 -0.782 0.203 RESID 27 (K): -1.252 0.387 1.579 -0.317 1.546 0.091 RESID 28 (A): 0.721 0.050 1.013 0.338 -0.673 0.046 RESID 29 (K): 1.020 0.163 1.125 0.050 0.922 0.146 RESID 30 (I): 0.406 -0.067 0.900 0.650 -0.853 0.213 RESID 31 (Q): 2.915 -0.040 0.523 0.646 -0.751 0.378 RESID 32 (D): 0.485 -0.048 -0.857 0.514 -0.209 0.155 RESID 33 (K): -4.008 0.128 -0.707 -0.015 1.090 -0.112 RESID 34 (E): -1.344 0.158 0.554 -0.914 1.496 0.646 RESID 35 (G): -1.302 ----- -0.190 0.396 ----- 0.292 RESID 36 (I): 2.905 -0.177 -0.278 0.447 1.345 -1.352 RESID 37 (P): ----- -0.025 0.786 0.223 0.925 ----- RESID 38 (P): ----- -0.026 0.125 0.458 1.040 ----- RESID 39 (D): -2.174 0.022 -0.927 -1.260 -1.071 -0.047 RESID 40 (Q): -0.494 0.071 -0.149 -0.109 0.828 0.015 RESID 41 (Q): -1.334 -0.255 1.464 0.633 1.372 0.276 RESID 42 (R): 0.511 -0.166 -0.448 1.508 -1.146 -0.276 RESID 43 (L): -0.302 ----- -0.291 -0.811 1.147 0.101 RESID 44 (I): 0.729 -0.176 1.873 -1.157 -0.759 0.101 RESID 45 (F): -1.498 -0.016 -0.090 0.425 0.933 -0.232 RESID 46 (A): 2.102 -0.043 -1.040 0.466 -0.044 -0.264 RESID 47 (G): -1.055 ----- -0.757 0.099 ----- -0.565 RESID 48 (K): 0.109 0.059 -0.739 -0.428 0.511 0.539 RESID 49 (Q): -1.086 0.060 -0.248 -0.366 -0.379 0.018 RESID 50 (L): -3.828 0.031 0.600 -0.009 -0.067 -0.252 RESID 51 (E): 1.058 -0.164 -1.214 1.582 -1.207 0.206 RESID 52 (D): -3.118 -0.046 -0.264 -1.378 -0.216 -0.723 RESID 53 (G): 0.621 ----- 0.676 0.514 ----- 1.052 RESID 54 (R): -2.545 0.047 -0.617 -0.563 0.199 -0.139 RESID 55 (T): -3.560 0.140 0.056 -0.580 1.136 -0.415 RESID 56 (L): -4.631 0.196 1.664 0.179 -1.097 -0.779 RESID 57 (S): -1.118 0.161 1.429 -0.809 -0.036 0.435 RESID 58 (D): 0.581 -0.040 -0.428 0.175 -0.433 -0.013 RESID 59 (Y): -0.379 0.139 -0.299 0.582 1.657 -0.544 RESID 60 (N): -1.515 -0.111 -0.610 0.236 0.073 0.422 RESID 61 (I): -1.707 -0.419 -1.061 0.430 -1.036 -0.860 RESID 62 (Q): -2.386 -0.157 1.009 0.276 1.183 -0.609 RESID 63 (K): 2.344 -0.451 -1.544 0.741 -0.307 0.247 RESID 64 (E): -5.233 0.455 -1.051 0.395 -2.525 0.610 RESID 65 (S): -1.332 0.280 -1.570 0.045 1.241 0.228 RESID 66 (T): -2.163 0.089 -0.279 0.612 0.156 0.404 RESID 67 (L): 0.208 0.326 0.099 -0.224 0.890 0.231 RESID 68 (H): -3.807 0.053 -0.742 0.882 -0.675 -0.054 RESID 69 (L): -5.799 0.034 0.820 0.432 -0.221 0.317 RESID 70 (V): 4.648 -0.092 0.536 0.299 -1.097 0.320 RESID 71 (L): 0.051 0.026 0.117 1.260 0.379 -0.227 RESID 72 (R): -0.366 0.318 -0.073 -1.990 0.456 0.366 DATA CS_STAT_INFO N RMS: 2.447 ppm Count: 68 Average Difference: 0.584 +/- 2.394 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 74 Average Difference: -0.023 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.849 ppm Count: 71 Average Difference: -0.023 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 0.785 ppm Count: 71 Average Difference: -0.079 +/- 0.787 ppm DATA CS_STAT_INFO CB RMS: 0.930 ppm Count: 67 Average Difference: -0.013 +/- 0.937 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 68 Average Difference: -0.003 +/- 0.490 ppm ############################################################################ For conformer 228: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.398 2.822 RESID 2 (Q): HA 5.249 5.249 5.353 -0.104 RESID 2 (Q): C 175.920 175.920 174.905 1.015 RESID 2 (Q): CA 55.080 55.080 54.608 0.472 RESID 2 (Q): CB 30.760 30.760 30.690 0.070 RESID 2 (Q): H 8.900 8.900 8.379 0.521 RESID 3 (I): N 115.340 115.340 116.425 -1.085 RESID 3 (I): HA 4.213 4.213 4.430 -0.217 RESID 3 (I): C 172.450 172.450 173.162 -0.712 RESID 3 (I): CA 59.570 59.570 59.408 0.162 RESID 3 (I): CB 42.210 42.210 42.219 -0.009 RESID 3 (I): H 8.320 8.320 8.176 0.144 RESID 4 (F): N 118.110 118.110 120.299 -2.189 RESID 4 (F): HA 5.630 5.630 5.337 0.293 RESID 4 (F): C 175.320 175.320 175.142 0.178 RESID 4 (F): CA 55.210 55.210 55.553 -0.343 RESID 4 (F): CB 41.480 41.480 41.209 0.271 RESID 4 (F): H 8.610 8.610 8.210 0.400 RESID 5 (V): N 121.000 121.000 122.059 -1.059 RESID 5 (V): HA 4.725 4.725 4.787 -0.062 RESID 5 (V): C 174.870 174.870 174.687 0.183 RESID 5 (V): CA 60.620 60.620 61.370 -0.750 RESID 5 (V): CB 34.230 34.230 34.045 0.185 RESID 5 (V): H 9.300 9.300 8.904 0.396 RESID 6 (K): N 127.520 127.520 126.821 0.699 RESID 6 (K): HA 5.367 5.367 5.434 -0.067 RESID 6 (K): C 177.140 177.140 176.250 0.890 RESID 6 (K): CA 54.520 54.520 54.045 0.475 RESID 6 (K): CB 35.050 35.050 36.474 -1.424 RESID 6 (K): H 8.820 8.820 9.208 -0.388 RESID 7 (T): N 115.400 115.400 117.698 -2.298 RESID 7 (T): HA 4.970 4.970 4.633 0.337 RESID 7 (T): C 176.910 176.910 176.384 0.526 RESID 7 (T): CA 60.470 60.470 61.101 -0.631 RESID 7 (T): CB 70.630 70.630 70.035 0.595 RESID 7 (T): H 8.730 8.730 9.006 -0.276 RESID 8 (L): N 121.330 121.330 123.158 -1.828 RESID 8 (L): HA 4.310 4.310 4.368 -0.058 RESID 8 (L): C 178.800 178.800 177.257 1.543 RESID 8 (L): CA 57.580 57.580 57.704 -0.124 RESID 8 (L): CB 41.970 41.970 42.066 -0.096 RESID 8 (L): H 9.100 9.100 8.564 0.536 RESID 9 (T): N 105.590 105.590 109.262 -3.672 RESID 9 (T): HA 4.428 4.428 4.325 0.103 RESID 9 (T): C 175.520 175.520 175.598 -0.078 RESID 9 (T): CA 61.400 61.400 61.789 -0.389 RESID 9 (T): CB 69.140 69.140 69.255 -0.115 RESID 9 (T): H 7.630 7.630 7.508 0.122 RESID 10 (G): N 108.890 108.890 111.630 -2.740 RESID 10 (G): C 174.070 174.070 173.870 0.200 RESID 10 (G): CA 45.460 45.460 45.302 0.158 RESID 10 (G): H 7.810 7.810 8.362 -0.552 RESID 11 (K): N 121.600 121.600 120.344 1.256 RESID 11 (K): HA 4.361 4.361 4.496 -0.135 RESID 11 (K): C 175.940 175.940 175.397 0.543 RESID 11 (K): CA 56.280 56.280 55.798 0.482 RESID 11 (K): CB 33.200 33.200 33.416 -0.216 RESID 11 (K): H 7.280 7.280 7.571 -0.291 RESID 12 (T): N 120.440 120.440 117.517 2.923 RESID 12 (T): HA 5.046 5.046 5.349 -0.303 RESID 12 (T): C 174.320 174.320 174.492 -0.172 RESID 12 (T): CA 62.390 62.390 61.364 1.026 RESID 12 (T): CB 69.910 69.910 70.646 -0.736 RESID 12 (T): H 8.650 8.650 8.215 0.435 RESID 13 (I): N 127.110 127.110 125.565 1.545 RESID 13 (I): HA 4.544 4.544 4.597 -0.053 RESID 13 (I): C 175.220 175.220 175.398 -0.178 RESID 13 (I): CA 59.980 59.980 60.361 -0.381 RESID 13 (I): CB 40.950 40.950 40.480 0.470 RESID 13 (I): H 9.450 9.450 8.642 0.808 RESID 14 (T): N 121.520 121.520 122.345 -0.825 RESID 14 (T): HA 4.964 4.964 4.800 0.164 RESID 14 (T): C 173.790 173.790 173.689 0.101 RESID 14 (T): CA 61.940 61.940 62.471 -0.531 RESID 14 (T): CB 69.650 69.650 69.449 0.201 RESID 14 (T): H 8.710 8.710 8.410 0.300 RESID 15 (L): N 124.800 124.800 127.179 -2.379 RESID 15 (L): HA 4.780 4.780 4.775 0.005 RESID 15 (L): C 174.670 174.670 175.308 -0.638 RESID 15 (L): CA 52.830 52.830 53.896 -1.066 RESID 15 (L): CB 47.070 47.070 43.784 3.286 RESID 15 (L): H 8.710 8.710 8.802 -0.092 RESID 16 (E): N 122.160 122.160 124.292 -2.132 RESID 16 (E): HA 4.917 4.917 5.273 -0.356 RESID 16 (E): C 175.860 175.860 176.279 -0.419 RESID 16 (E): CA 54.820 54.820 56.124 -1.304 RESID 16 (E): CB 29.450 29.450 30.408 -0.958 RESID 16 (E): H 8.140 8.140 8.816 -0.676 RESID 17 (V): N 117.210 117.210 119.527 -2.317 RESID 17 (V): HA 4.714 4.714 4.683 0.031 RESID 17 (V): C 174.160 174.160 174.333 -0.173 RESID 17 (V): CA 58.430 58.430 59.119 -0.689 RESID 17 (V): CB 36.400 36.400 35.584 0.817 RESID 17 (V): H 8.900 8.900 8.664 0.236 RESID 18 (E): N 118.990 118.990 121.738 -2.748 RESID 18 (E): HA 5.079 5.079 4.800 0.279 RESID 18 (E): C 176.160 176.160 175.806 0.354 RESID 18 (E): CA 52.720 52.720 52.427 0.293 RESID 18 (E): CB 30.310 30.310 29.229 1.081 RESID 18 (E): H 8.640 8.640 8.601 0.039 RESID 19 (P): HA 4.141 4.141 4.304 -0.163 RESID 19 (P): C 175.310 175.310 177.751 -2.441 RESID 19 (P): CA 65.470 65.470 65.326 0.144 RESID 19 (P): CB 31.950 31.950 31.859 0.091 RESID 20 (S): N 103.400 103.400 110.353 -6.953 RESID 20 (S): HA 4.370 4.370 4.276 0.094 RESID 20 (S): C 174.660 174.660 174.788 -0.128 RESID 20 (S): CA 57.400 57.400 59.223 -1.823 RESID 20 (S): CB 63.370 63.370 62.756 0.614 RESID 20 (S): H 7.040 7.040 8.056 -1.016 RESID 21 (D): N 123.480 123.480 124.804 -1.324 RESID 21 (D): HA 4.695 4.695 4.677 0.018 RESID 21 (D): C 176.360 176.360 176.342 0.018 RESID 21 (D): CA 55.700 55.700 55.160 0.540 RESID 21 (D): CB 40.800 40.800 41.421 -0.621 RESID 21 (D): H 8.030 8.030 7.927 0.103 RESID 22 (T): N 108.800 108.800 113.909 -5.109 RESID 22 (T): HA 4.920 4.920 4.755 0.165 RESID 22 (T): C 176.750 176.750 176.195 0.555 RESID 22 (T): CA 59.690 59.690 61.675 -1.985 RESID 22 (T): CB 71.200 71.200 70.714 0.486 RESID 22 (T): H 7.900 7.900 8.065 -0.165 RESID 23 (I): N 121.190 121.190 123.284 -2.094 RESID 23 (I): HA 3.657 3.657 3.721 -0.064 RESID 23 (I): C 179.040 179.040 177.918 1.122 RESID 23 (I): CA 62.260 62.260 63.065 -0.805 RESID 23 (I): CB 34.350 34.350 36.093 -1.743 RESID 23 (I): H 8.560 8.560 9.205 -0.645 RESID 24 (E): N 120.830 120.830 120.206 0.624 RESID 24 (E): HA 3.917 3.917 3.908 0.009 RESID 24 (E): C 178.640 178.640 178.621 0.019 RESID 24 (E): CA 60.220 60.220 60.001 0.219 RESID 24 (E): CB 28.280 28.280 29.447 -1.167 RESID 24 (E): H 9.760 9.760 8.524 1.236 RESID 25 (N): N 120.570 120.570 118.231 2.339 RESID 25 (N): HA 4.525 4.525 4.491 0.034 RESID 25 (N): C 178.380 178.380 177.823 0.557 RESID 25 (N): CA 56.060 56.060 56.251 -0.191 RESID 25 (N): CB 38.450 38.450 38.781 -0.331 RESID 25 (N): H 7.920 7.920 7.758 0.162 RESID 26 (V): N 121.710 121.710 121.516 0.194 RESID 26 (V): HA 3.397 3.397 3.516 -0.119 RESID 26 (V): C 177.950 177.950 177.775 0.175 RESID 26 (V): CA 67.660 67.660 67.048 0.612 RESID 26 (V): CB 30.840 30.840 31.734 -0.894 RESID 26 (V): H 8.070 8.070 8.295 -0.225 RESID 27 (K): N 118.860 118.860 120.031 -1.171 RESID 27 (K): HA 4.580 4.580 4.170 0.410 RESID 27 (K): C 180.550 180.550 179.152 1.398 RESID 27 (K): CA 59.250 59.250 59.708 -0.458 RESID 27 (K): CB 33.730 33.730 32.326 1.404 RESID 27 (K): H 8.560 8.560 8.318 0.242 RESID 28 (A): N 123.440 123.440 120.851 2.589 RESID 28 (A): HA 4.160 4.160 4.196 -0.036 RESID 28 (A): C 180.300 180.300 179.076 1.224 RESID 28 (A): CA 55.370 55.370 54.555 0.815 RESID 28 (A): CB 17.710 17.710 18.468 -0.759 RESID 28 (A): H 8.060 8.060 8.545 -0.485 RESID 29 (K): N 119.940 119.940 120.384 -0.444 RESID 29 (K): HA 4.207 4.207 4.014 0.193 RESID 29 (K): C 180.320 180.320 178.885 1.435 RESID 29 (K): CA 59.650 59.650 59.618 0.032 RESID 29 (K): CB 33.290 33.290 32.375 0.915 RESID 29 (K): H 7.850 7.850 8.098 -0.248 RESID 30 (I): N 121.080 121.080 120.382 0.698 RESID 30 (I): HA 3.507 3.507 3.550 -0.043 RESID 30 (I): C 178.310 178.310 177.620 0.690 RESID 30 (I): CA 66.150 66.150 65.336 0.814 RESID 30 (I): CB 36.800 36.800 37.489 -0.689 RESID 30 (I): H 8.280 8.280 8.450 -0.170 RESID 31 (Q): N 123.490 123.490 120.449 3.041 RESID 31 (Q): HA 3.829 3.829 4.089 -0.260 RESID 31 (Q): C 178.890 178.890 178.107 0.783 RESID 31 (Q): CA 60.000 60.000 59.004 0.996 RESID 31 (Q): CB 27.720 27.720 28.573 -0.853 RESID 31 (Q): H 8.580 8.580 8.028 0.552 RESID 32 (D): N 119.360 119.360 118.886 0.474 RESID 32 (D): HA 4.354 4.354 4.411 -0.057 RESID 32 (D): C 177.250 177.250 178.525 -1.275 RESID 32 (D): CA 57.190 57.190 56.672 0.518 RESID 32 (D): CB 40.580 40.580 40.877 -0.297 RESID 32 (D): H 8.010 8.010 8.184 -0.174 RESID 33 (K): N 115.130 115.130 117.497 -2.367 RESID 33 (K): HA 4.337 4.337 4.254 0.083 RESID 33 (K): C 177.870 177.870 177.909 -0.039 RESID 33 (K): CA 58.050 58.050 58.669 -0.619 RESID 33 (K): CB 34.170 34.170 33.455 0.715 RESID 33 (K): H 7.430 7.430 7.704 -0.274 RESID 34 (E): N 113.870 113.870 116.497 -2.627 RESID 34 (E): HA 4.625 4.625 4.440 0.185 RESID 34 (E): C 177.840 177.840 176.958 0.882 RESID 34 (E): CA 55.170 55.170 55.544 -0.374 RESID 34 (E): CB 32.660 32.660 31.584 1.076 RESID 34 (E): H 8.740 8.740 7.995 0.745 RESID 35 (G): N 108.650 108.650 108.345 0.305 RESID 35 (G): C 173.960 173.960 174.650 -0.690 RESID 35 (G): CA 46.080 46.080 45.612 0.468 RESID 35 (G): H 8.530 8.530 7.987 0.543 RESID 36 (I): N 119.880 119.880 121.928 -2.048 RESID 36 (I): HA 4.445 4.445 4.464 -0.019 RESID 36 (I): C 173.590 173.590 174.157 -0.567 RESID 36 (I): CA 57.750 57.750 57.804 -0.054 RESID 36 (I): CB 40.580 40.580 38.625 1.955 RESID 36 (I): H 6.150 6.150 7.537 -1.387 RESID 37 (P): HA 4.634 4.634 4.697 -0.063 RESID 37 (P): C 176.940 176.940 176.056 0.884 RESID 37 (P): CA 61.660 61.660 61.258 0.402 RESID 37 (P): CB 31.850 31.850 30.927 0.923 RESID 38 (P): HA 4.117 4.117 4.133 -0.016 RESID 38 (P): C 178.320 178.320 178.695 -0.375 RESID 38 (P): CA 66.260 66.260 65.837 0.423 RESID 38 (P): CB 32.890 32.890 31.840 1.050 RESID 39 (D): N 113.380 113.380 115.093 -1.713 RESID 39 (D): HA 4.430 4.430 4.426 0.004 RESID 39 (D): C 177.090 177.090 177.121 -0.031 RESID 39 (D): CA 55.640 55.640 56.169 -0.529 RESID 39 (D): CB 39.540 39.540 40.597 -1.057 RESID 39 (D): H 8.550 8.550 8.507 0.043 RESID 40 (Q): N 116.780 116.780 115.697 1.083 RESID 40 (Q): HA 4.464 4.464 4.417 0.047 RESID 40 (Q): C 175.380 175.380 175.610 -0.230 RESID 40 (Q): CA 55.640 55.640 55.641 -0.001 RESID 40 (Q): CB 30.140 30.140 29.910 0.230 RESID 40 (Q): H 7.820 7.820 7.864 -0.044 RESID 41 (Q): N 117.720 117.720 118.804 -1.084 RESID 41 (Q): HA 4.244 4.244 4.319 -0.075 RESID 41 (Q): C 176.300 176.300 175.544 0.756 RESID 41 (Q): CA 56.470 56.470 55.920 0.550 RESID 41 (Q): CB 31.650 31.650 29.708 1.942 RESID 41 (Q): H 7.480 7.480 7.170 0.310 RESID 42 (R): N 122.680 122.680 125.152 -2.472 RESID 42 (R): HA 4.500 4.500 4.644 -0.144 RESID 42 (R): C 174.050 174.050 173.714 0.336 RESID 42 (R): CA 55.050 55.050 54.851 0.199 RESID 42 (R): CB 31.750 31.750 32.677 -0.927 RESID 42 (R): H 8.530 8.530 8.204 0.326 RESID 43 (L): N 124.040 124.040 128.478 -4.438 RESID 43 (L): C 175.290 175.290 175.084 0.206 RESID 43 (L): CA 52.980 52.980 53.632 -0.652 RESID 43 (L): CB 45.790 45.790 45.014 0.776 RESID 43 (L): H 8.820 8.820 8.760 0.060 RESID 44 (I): N 121.920 121.920 120.511 1.409 RESID 44 (I): HA 4.992 4.992 5.254 -0.262 RESID 44 (I): C 176.060 176.060 173.734 2.326 RESID 44 (I): CA 58.980 58.980 58.845 0.135 RESID 44 (I): CB 41.420 41.420 41.612 -0.192 RESID 44 (I): H 9.030 9.030 8.937 0.093 RESID 45 (F): N 125.390 125.390 126.550 -1.160 RESID 45 (F): HA 5.045 5.045 4.983 0.062 RESID 45 (F): C 174.470 174.470 175.482 -1.012 RESID 45 (F): CA 57.020 57.020 56.075 0.945 RESID 45 (F): CB 43.760 43.760 42.204 1.556 RESID 45 (F): H 8.830 8.830 8.071 0.759 RESID 46 (A): N 132.200 132.200 130.342 1.858 RESID 46 (A): HA 3.690 3.690 3.640 0.050 RESID 46 (A): C 177.290 177.290 177.408 -0.118 RESID 46 (A): CA 52.540 52.540 52.411 0.129 RESID 46 (A): CB 16.570 16.570 16.124 0.446 RESID 46 (A): H 8.810 8.810 8.622 0.188 RESID 47 (G): N 102.340 102.340 104.205 -1.865 RESID 47 (G): C 173.810 173.810 174.040 -0.230 RESID 47 (G): CA 45.350 45.350 45.249 0.101 RESID 47 (G): H 8.130 8.130 8.393 -0.263 RESID 48 (K): N 121.570 121.570 120.602 0.968 RESID 48 (K): HA 4.622 4.622 4.622 -0.000 RESID 48 (K): C 174.700 174.700 175.269 -0.569 RESID 48 (K): CA 54.550 54.550 54.820 -0.270 RESID 48 (K): CB 34.530 34.530 34.965 -0.436 RESID 48 (K): H 7.980 7.980 8.034 -0.054 RESID 49 (Q): N 122.410 122.410 124.422 -2.012 RESID 49 (Q): HA 4.560 4.560 4.213 0.347 RESID 49 (Q): C 175.670 175.670 176.131 -0.461 RESID 49 (Q): CA 55.740 55.740 56.123 -0.383 RESID 49 (Q): CB 29.000 29.000 28.928 0.072 RESID 49 (Q): H 8.600 8.600 8.613 -0.013 RESID 50 (L): N 125.520 125.520 127.631 -2.111 RESID 50 (L): HA 4.090 4.090 3.822 0.268 RESID 50 (L): C 176.660 176.660 176.506 0.154 RESID 50 (L): CA 54.240 54.240 54.550 -0.310 RESID 50 (L): CB 41.570 41.570 41.260 0.310 RESID 50 (L): H 8.530 8.530 7.752 0.778 RESID 51 (E): N 122.940 122.940 123.925 -0.985 RESID 51 (E): HA 4.488 4.488 4.535 -0.047 RESID 51 (E): C 175.870 175.870 176.489 -0.619 RESID 51 (E): CA 55.960 55.960 55.415 0.545 RESID 51 (E): CB 31.570 31.570 31.579 -0.010 RESID 51 (E): H 8.400 8.400 8.204 0.196 RESID 52 (D): N 120.030 120.030 124.076 -4.046 RESID 52 (D): HA 4.359 4.359 4.449 -0.090 RESID 52 (D): C 177.330 177.330 177.792 -0.462 RESID 52 (D): CA 56.960 56.960 57.246 -0.286 RESID 52 (D): CB 40.850 40.850 40.820 0.030 RESID 52 (D): H 8.160 8.160 8.817 -0.657 RESID 53 (G): N 106.660 106.660 106.166 0.494 RESID 53 (G): C 174.870 174.870 173.814 1.056 RESID 53 (G): CA 45.170 45.170 44.815 0.355 RESID 53 (G): H 9.390 9.390 8.517 0.873 RESID 54 (R): N 119.050 119.050 119.803 -0.753 RESID 54 (R): HA 4.695 4.695 4.700 -0.005 RESID 54 (R): C 175.350 175.350 175.834 -0.484 RESID 54 (R): CA 54.390 54.390 54.159 0.231 RESID 54 (R): CB 32.650 32.650 33.325 -0.675 RESID 54 (R): H 7.460 7.460 7.234 0.226 RESID 55 (T): N 108.400 108.400 111.477 -3.077 RESID 55 (T): HA 5.240 5.240 5.065 0.175 RESID 55 (T): C 176.560 176.560 176.269 0.291 RESID 55 (T): CA 59.690 59.690 60.140 -0.450 RESID 55 (T): CB 72.260 72.260 71.184 1.076 RESID 55 (T): H 8.730 8.730 9.194 -0.464 RESID 56 (L): N 117.920 117.920 120.972 -3.052 RESID 56 (L): HA 4.060 4.060 4.046 0.014 RESID 56 (L): C 180.810 180.810 178.673 2.137 RESID 56 (L): CA 58.710 58.710 57.727 0.983 RESID 56 (L): CB 40.370 40.370 41.555 -1.185 RESID 56 (L): H 8.140 8.140 8.608 -0.468 RESID 57 (S): N 113.330 113.330 115.509 -2.179 RESID 57 (S): HA 4.370 4.370 4.246 0.124 RESID 57 (S): C 178.310 178.310 176.748 1.562 RESID 57 (S): CA 61.080 61.080 62.296 -1.216 RESID 57 (S): CB 62.530 62.530 62.779 -0.249 RESID 57 (S): H 8.470 8.470 8.058 0.412 RESID 58 (D): N 124.190 124.190 122.736 1.454 RESID 58 (D): HA 4.296 4.296 4.307 -0.011 RESID 58 (D): C 177.400 177.400 176.995 0.405 RESID 58 (D): CA 57.180 57.180 56.923 0.257 RESID 58 (D): CB 40.100 40.100 40.620 -0.520 RESID 58 (D): H 7.930 7.930 7.848 0.082 RESID 59 (Y): N 115.510 115.510 115.842 -0.332 RESID 59 (Y): HA 4.670 4.670 4.583 0.087 RESID 59 (Y): C 174.700 174.700 174.473 0.227 RESID 59 (Y): CA 58.250 58.250 57.947 0.303 RESID 59 (Y): CB 40.070 40.070 38.541 1.529 RESID 59 (Y): H 7.250 7.250 7.396 -0.146 RESID 60 (N): N 115.900 115.900 114.509 1.391 RESID 60 (N): HA 4.355 4.355 4.295 0.060 RESID 60 (N): C 174.340 174.340 174.568 -0.228 RESID 60 (N): CA 54.120 54.120 54.329 -0.209 RESID 60 (N): CB 37.410 37.410 36.649 0.761 RESID 60 (N): H 8.150 8.150 8.051 0.099 RESID 61 (I): N 118.600 118.600 119.271 -0.671 RESID 61 (I): HA 3.393 3.393 3.664 -0.271 RESID 61 (I): C 174.610 174.610 175.204 -0.594 RESID 61 (I): CA 62.420 62.420 61.918 0.502 RESID 61 (I): CB 36.740 36.740 38.178 -1.438 RESID 61 (I): H 7.250 7.250 7.659 -0.409 RESID 62 (Q): N 124.740 124.740 124.190 0.550 RESID 62 (Q): HA 4.506 4.506 4.733 -0.227 RESID 62 (Q): C 175.970 175.970 175.349 0.621 RESID 62 (Q): CA 53.660 53.660 53.448 0.212 RESID 62 (Q): CB 31.650 31.650 31.697 -0.047 RESID 62 (Q): H 7.610 7.610 7.926 -0.316 RESID 63 (K): N 120.300 120.300 121.343 -1.043 RESID 63 (K): HA 4.001 4.001 4.033 -0.032 RESID 63 (K): C 175.810 175.810 176.984 -1.174 RESID 63 (K): CA 57.790 57.790 57.843 -0.053 RESID 63 (K): CB 32.650 32.650 31.862 0.788 RESID 63 (K): H 8.490 8.490 8.534 -0.044 RESID 64 (E): N 113.950 113.950 118.456 -4.506 RESID 64 (E): HA 3.465 3.465 3.721 -0.256 RESID 64 (E): C 175.250 175.250 175.817 -0.567 RESID 64 (E): CA 57.890 57.890 57.667 0.223 RESID 64 (E): CB 25.900 25.900 28.831 -2.931 RESID 64 (E): H 9.280 9.280 8.894 0.386 RESID 65 (S): N 114.730 114.730 115.790 -1.060 RESID 65 (S): HA 4.640 4.640 4.435 0.205 RESID 65 (S): C 172.160 172.160 173.676 -1.516 RESID 65 (S): CA 60.890 60.890 60.662 0.228 RESID 65 (S): CB 64.910 64.910 64.135 0.775 RESID 65 (S): H 7.670 7.670 7.404 0.266 RESID 66 (T): N 117.110 117.110 119.241 -2.131 RESID 66 (T): HA 5.270 5.270 5.261 0.009 RESID 66 (T): C 173.950 173.950 174.010 -0.060 RESID 66 (T): CA 62.340 62.340 62.062 0.278 RESID 66 (T): CB 70.080 70.080 70.912 -0.832 RESID 66 (T): H 8.730 8.730 8.523 0.207 RESID 67 (L): N 127.110 127.110 126.155 0.955 RESID 67 (L): HA 5.060 5.060 4.981 0.079 RESID 67 (L): C 175.770 175.770 175.029 0.741 RESID 67 (L): CA 53.900 53.900 53.756 0.144 RESID 67 (L): CB 44.260 44.260 45.366 -1.106 RESID 67 (L): H 9.410 9.410 9.006 0.404 RESID 68 (H): N 118.380 118.380 122.398 -4.018 RESID 68 (H): HA 5.240 5.240 5.254 -0.014 RESID 68 (H): C 173.150 173.150 173.476 -0.326 RESID 68 (H): CA 55.000 55.000 54.550 0.450 RESID 68 (H): CB 30.530 30.530 32.386 -1.856 RESID 68 (H): H 9.230 9.230 8.843 0.387 RESID 69 (L): N 124.460 124.460 129.459 -4.999 RESID 69 (L): HA 5.190 5.190 4.996 0.194 RESID 69 (L): C 175.270 175.270 174.196 1.074 RESID 69 (L): CA 53.890 53.890 53.228 0.662 RESID 69 (L): CB 44.380 44.380 44.425 -0.045 RESID 69 (L): H 8.340 8.340 8.400 -0.060 RESID 70 (V): N 126.940 126.940 126.637 0.303 RESID 70 (V): HA 4.350 4.350 4.332 0.018 RESID 70 (V): C 174.000 174.000 174.666 -0.666 RESID 70 (V): CA 60.800 60.800 61.092 -0.292 RESID 70 (V): CB 34.910 34.910 33.645 1.265 RESID 70 (V): H 9.200 9.200 9.137 0.063 RESID 71 (L): N 123.130 123.130 126.313 -3.183 RESID 71 (L): HA 5.060 5.060 4.534 0.526 RESID 71 (L): C 177.830 177.830 176.700 1.130 RESID 71 (L): CA 53.940 53.940 53.493 0.446 RESID 71 (L): CB 42.850 42.850 42.919 -0.069 RESID 71 (L): H 8.120 8.120 8.536 -0.416 RESID 72 (R): N 123.490 123.490 125.393 -1.903 RESID 72 (R): HA 4.301 4.301 4.211 0.090 RESID 72 (R): C 175.350 175.350 175.362 -0.012 RESID 72 (R): CA 55.610 55.610 56.908 -1.298 RESID 72 (R): CB 31.350 31.350 30.215 1.135 RESID 72 (R): H 8.580 8.580 8.428 0.152 N HA C CA CB H RESID 3 (I): -1.085 -0.217 -0.712 0.162 -0.009 0.144 RESID 4 (F): -2.189 0.293 0.178 -0.343 0.271 0.400 RESID 5 (V): -1.059 -0.062 0.183 -0.750 0.185 0.396 RESID 6 (K): 0.699 -0.067 0.890 0.475 -1.424 -0.388 RESID 7 (T): -2.298 0.337 0.526 -0.631 0.595 -0.276 RESID 8 (L): -1.828 -0.058 1.543 -0.124 -0.096 0.536 RESID 9 (T): -3.672 0.103 -0.078 -0.389 -0.115 0.122 RESID 10 (G): -2.740 ----- 0.200 0.158 ----- -0.552 RESID 11 (K): 1.256 -0.135 0.543 0.482 -0.216 -0.291 RESID 12 (T): 2.923 -0.303 -0.172 1.026 -0.736 0.435 RESID 13 (I): 1.545 -0.053 -0.178 -0.381 0.470 0.808 RESID 14 (T): -0.825 0.164 0.101 -0.531 0.201 0.300 RESID 15 (L): -2.379 0.005 -0.638 -1.066 3.286 -0.092 RESID 16 (E): -2.132 -0.356 -0.419 -1.304 -0.958 -0.676 RESID 17 (V): -2.317 0.031 -0.173 -0.689 0.817 0.236 RESID 18 (E): -2.748 0.279 0.354 0.293 1.081 0.039 RESID 19 (P): ----- -0.163 -2.441 0.144 0.091 ----- RESID 20 (S): -6.953 0.094 -0.128 -1.823 0.614 -1.016 RESID 21 (D): -1.324 0.018 0.018 0.540 -0.621 0.103 RESID 22 (T): -5.109 0.165 0.555 -1.985 0.486 -0.165 RESID 23 (I): -2.094 -0.064 1.122 -0.805 -1.743 -0.645 RESID 24 (E): 0.624 0.009 0.019 0.219 -1.167 1.236 RESID 25 (N): 2.339 0.034 0.557 -0.191 -0.331 0.162 RESID 26 (V): 0.194 -0.119 0.175 0.612 -0.894 -0.225 RESID 27 (K): -1.171 0.410 1.398 -0.458 1.404 0.242 RESID 28 (A): 2.589 -0.036 1.224 0.815 -0.759 -0.485 RESID 29 (K): -0.444 0.193 1.435 0.032 0.915 -0.248 RESID 30 (I): 0.698 -0.043 0.690 0.814 -0.689 -0.170 RESID 31 (Q): 3.041 -0.260 0.783 0.996 -0.853 0.552 RESID 32 (D): 0.474 -0.057 -1.275 0.518 -0.297 -0.174 RESID 33 (K): -2.367 0.083 -0.039 -0.619 0.715 -0.274 RESID 34 (E): -2.627 0.185 0.882 -0.374 1.076 0.745 RESID 35 (G): 0.305 ----- -0.690 0.468 ----- 0.543 RESID 36 (I): -2.048 -0.019 -0.567 -0.054 1.955 -1.387 RESID 37 (P): ----- -0.063 0.884 0.402 0.923 ----- RESID 38 (P): ----- -0.016 -0.375 0.423 1.050 ----- RESID 39 (D): -1.713 0.004 -0.031 -0.529 -1.057 0.043 RESID 40 (Q): 1.083 0.047 -0.230 -0.001 0.230 -0.044 RESID 41 (Q): -1.084 -0.075 0.756 0.550 1.942 0.310 RESID 42 (R): -2.472 -0.144 0.336 0.199 -0.927 0.326 RESID 43 (L): -4.438 ----- 0.206 -0.652 0.776 0.060 RESID 44 (I): 1.409 -0.262 2.326 0.135 -0.192 0.093 RESID 45 (F): -1.160 0.062 -1.012 0.945 1.556 0.759 RESID 46 (A): 1.858 0.050 -0.118 0.129 0.446 0.188 RESID 47 (G): -1.865 ----- -0.230 0.101 ----- -0.263 RESID 48 (K): 0.968 -0.000 -0.569 -0.270 -0.436 -0.054 RESID 49 (Q): -2.012 0.347 -0.461 -0.383 0.072 -0.013 RESID 50 (L): -2.111 0.268 0.154 -0.310 0.310 0.778 RESID 51 (E): -0.985 -0.047 -0.619 0.545 -0.010 0.196 RESID 52 (D): -4.046 -0.090 -0.462 -0.286 0.030 -0.657 RESID 53 (G): 0.494 ----- 1.056 0.355 ----- 0.873 RESID 54 (R): -0.753 -0.005 -0.484 0.231 -0.675 0.226 RESID 55 (T): -3.077 0.175 0.291 -0.450 1.076 -0.464 RESID 56 (L): -3.052 0.014 2.137 0.983 -1.185 -0.468 RESID 57 (S): -2.179 0.124 1.562 -1.216 -0.249 0.412 RESID 58 (D): 1.454 -0.011 0.405 0.257 -0.520 0.082 RESID 59 (Y): -0.332 0.087 0.227 0.303 1.529 -0.146 RESID 60 (N): 1.391 0.060 -0.228 -0.209 0.761 0.099 RESID 61 (I): -0.671 -0.271 -0.594 0.502 -1.438 -0.409 RESID 62 (Q): 0.550 -0.227 0.621 0.212 -0.047 -0.316 RESID 63 (K): -1.043 -0.032 -1.174 -0.053 0.788 -0.044 RESID 64 (E): -4.506 -0.256 -0.567 0.223 -2.931 0.386 RESID 65 (S): -1.060 0.205 -1.516 0.228 0.775 0.266 RESID 66 (T): -2.131 0.009 -0.060 0.278 -0.832 0.207 RESID 67 (L): 0.955 0.079 0.741 0.144 -1.106 0.404 RESID 68 (H): -4.018 -0.014 -0.326 0.450 -1.856 0.387 RESID 69 (L): -4.999 0.194 1.074 0.662 -0.045 -0.060 RESID 70 (V): 0.303 0.018 -0.666 -0.292 1.265 0.063 RESID 71 (L): -3.183 0.526 1.130 0.446 -0.069 -0.416 RESID 72 (R): -1.903 0.090 -0.012 -1.298 1.135 0.152 DATA CS_STAT_INFO N RMS: 2.374 ppm Count: 68 Average Difference: 1.092 +/- 2.124 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 74 Average Difference: -0.047 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 71 Average Difference: -0.156 +/- 0.832 ppm DATA CS_STAT_INFO CA RMS: 0.631 ppm Count: 71 Average Difference: 0.022 +/- 0.635 ppm DATA CS_STAT_INFO CB RMS: 1.030 ppm Count: 67 Average Difference: -0.066 +/- 1.036 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 68 Average Difference: -0.050 +/- 0.456 ppm ############################################################################ For conformer 229: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.633 2.587 RESID 2 (Q): HA 5.249 5.249 5.306 -0.057 RESID 2 (Q): C 175.920 175.920 175.965 -0.045 RESID 2 (Q): CA 55.080 55.080 54.988 0.092 RESID 2 (Q): CB 30.760 30.760 30.151 0.609 RESID 2 (Q): H 8.900 8.900 8.421 0.479 RESID 3 (I): N 115.340 115.340 114.867 0.473 RESID 3 (I): HA 4.213 4.213 4.228 -0.015 RESID 3 (I): C 172.450 172.450 173.696 -1.246 RESID 3 (I): CA 59.570 59.570 59.252 0.318 RESID 3 (I): CB 42.210 42.210 41.852 0.357 RESID 3 (I): H 8.320 8.320 8.698 -0.378 RESID 4 (F): N 118.110 118.110 119.425 -1.315 RESID 4 (F): HA 5.630 5.630 5.496 0.134 RESID 4 (F): C 175.320 175.320 175.031 0.289 RESID 4 (F): CA 55.210 55.210 54.845 0.365 RESID 4 (F): CB 41.480 41.480 41.489 -0.009 RESID 4 (F): H 8.610 8.610 8.546 0.064 RESID 5 (V): N 121.000 121.000 124.037 -3.037 RESID 5 (V): HA 4.725 4.725 4.708 0.017 RESID 5 (V): C 174.870 174.870 174.982 -0.112 RESID 5 (V): CA 60.620 60.620 61.138 -0.518 RESID 5 (V): CB 34.230 34.230 34.198 0.032 RESID 5 (V): H 9.300 9.300 9.190 0.110 RESID 6 (K): N 127.520 127.520 128.388 -0.868 RESID 6 (K): HA 5.367 5.367 5.236 0.131 RESID 6 (K): C 177.140 177.140 176.578 0.562 RESID 6 (K): CA 54.520 54.520 55.139 -0.619 RESID 6 (K): CB 35.050 35.050 34.377 0.673 RESID 6 (K): H 8.820 8.820 9.086 -0.266 RESID 7 (T): N 115.400 115.400 114.694 0.706 RESID 7 (T): HA 4.970 4.970 4.801 0.169 RESID 7 (T): C 176.910 176.910 176.173 0.737 RESID 7 (T): CA 60.470 60.470 60.296 0.174 RESID 7 (T): CB 70.630 70.630 71.238 -0.608 RESID 7 (T): H 8.730 8.730 8.747 -0.017 RESID 8 (L): N 121.330 121.330 124.857 -3.527 RESID 8 (L): HA 4.310 4.310 4.123 0.187 RESID 8 (L): C 178.800 178.800 177.197 1.603 RESID 8 (L): CA 57.580 57.580 57.559 0.021 RESID 8 (L): CB 41.970 41.970 42.119 -0.149 RESID 8 (L): H 9.100 9.100 8.916 0.184 RESID 9 (T): N 105.590 105.590 109.334 -3.744 RESID 9 (T): HA 4.428 4.428 4.356 0.072 RESID 9 (T): C 175.520 175.520 175.096 0.424 RESID 9 (T): CA 61.400 61.400 61.329 0.071 RESID 9 (T): CB 69.140 69.140 68.933 0.207 RESID 9 (T): H 7.630 7.630 7.409 0.221 RESID 10 (G): N 108.890 108.890 111.582 -2.692 RESID 10 (G): C 174.070 174.070 173.312 0.758 RESID 10 (G): CA 45.460 45.460 45.517 -0.056 RESID 10 (G): H 7.810 7.810 8.097 -0.287 RESID 11 (K): N 121.600 121.600 117.954 3.646 RESID 11 (K): HA 4.361 4.361 4.720 -0.359 RESID 11 (K): C 175.940 175.940 175.216 0.724 RESID 11 (K): CA 56.280 56.280 54.158 2.122 RESID 11 (K): CB 33.200 33.200 35.222 -2.022 RESID 11 (K): H 7.280 7.280 7.497 -0.217 RESID 12 (T): N 120.440 120.440 117.709 2.731 RESID 12 (T): HA 5.046 5.046 5.000 0.046 RESID 12 (T): C 174.320 174.320 174.307 0.013 RESID 12 (T): CA 62.390 62.390 61.695 0.695 RESID 12 (T): CB 69.910 69.910 69.535 0.375 RESID 12 (T): H 8.650 8.650 8.369 0.281 RESID 13 (I): N 127.110 127.110 129.470 -2.360 RESID 13 (I): HA 4.544 4.544 4.258 0.286 RESID 13 (I): C 175.220 175.220 175.394 -0.174 RESID 13 (I): CA 59.980 59.980 59.256 0.724 RESID 13 (I): CB 40.950 40.950 37.754 3.196 RESID 13 (I): H 9.450 9.450 9.178 0.273 RESID 14 (T): N 121.520 121.520 123.300 -1.780 RESID 14 (T): HA 4.964 4.964 5.196 -0.232 RESID 14 (T): C 173.790 173.790 173.862 -0.072 RESID 14 (T): CA 61.940 61.940 61.555 0.385 RESID 14 (T): CB 69.650 69.650 69.681 -0.031 RESID 14 (T): H 8.710 8.710 8.555 0.155 RESID 15 (L): N 124.800 124.800 127.831 -3.031 RESID 15 (L): HA 4.780 4.780 4.702 0.078 RESID 15 (L): C 174.670 174.670 175.393 -0.723 RESID 15 (L): CA 52.830 52.830 53.910 -1.080 RESID 15 (L): CB 47.070 47.070 45.046 2.024 RESID 15 (L): H 8.710 8.710 8.611 0.099 RESID 16 (E): N 122.160 122.160 124.510 -2.350 RESID 16 (E): HA 4.917 4.917 4.695 0.222 RESID 16 (E): C 175.860 175.860 175.924 -0.064 RESID 16 (E): CA 54.820 54.820 56.613 -1.793 RESID 16 (E): CB 29.450 29.450 29.751 -0.301 RESID 16 (E): H 8.140 8.140 8.860 -0.720 RESID 17 (V): N 117.210 117.210 120.885 -3.675 RESID 17 (V): HA 4.714 4.714 4.874 -0.160 RESID 17 (V): C 174.160 174.160 174.671 -0.511 RESID 17 (V): CA 58.430 58.430 59.406 -0.976 RESID 17 (V): CB 36.400 36.400 35.737 0.663 RESID 17 (V): H 8.900 8.900 8.761 0.139 RESID 18 (E): N 118.990 118.990 121.682 -2.692 RESID 18 (E): HA 5.079 5.079 4.807 0.272 RESID 18 (E): C 176.160 176.160 176.067 0.093 RESID 18 (E): CA 52.720 52.720 52.752 -0.032 RESID 18 (E): CB 30.310 30.310 29.943 0.367 RESID 18 (E): H 8.640 8.640 8.800 -0.160 RESID 19 (P): HA 4.141 4.141 4.315 -0.174 RESID 19 (P): C 175.310 175.310 177.100 -1.790 RESID 19 (P): CA 65.470 65.470 65.201 0.269 RESID 19 (P): CB 31.950 31.950 32.136 -0.186 RESID 20 (S): N 103.400 103.400 109.535 -6.135 RESID 20 (S): HA 4.370 4.370 4.422 -0.052 RESID 20 (S): C 174.660 174.660 174.144 0.516 RESID 20 (S): CA 57.400 57.400 58.869 -1.469 RESID 20 (S): CB 63.370 63.370 63.408 -0.038 RESID 20 (S): H 7.040 7.040 7.868 -0.828 RESID 21 (D): N 123.480 123.480 124.021 -0.541 RESID 21 (D): HA 4.695 4.695 4.529 0.166 RESID 21 (D): C 176.360 176.360 175.879 0.481 RESID 21 (D): CA 55.700 55.700 55.920 -0.220 RESID 21 (D): CB 40.800 40.800 41.127 -0.327 RESID 21 (D): H 8.030 8.030 7.634 0.396 RESID 22 (T): N 108.800 108.800 111.942 -3.142 RESID 22 (T): HA 4.920 4.920 5.086 -0.166 RESID 22 (T): C 176.750 176.750 176.075 0.675 RESID 22 (T): CA 59.690 59.690 60.145 -0.455 RESID 22 (T): CB 71.200 71.200 71.605 -0.405 RESID 22 (T): H 7.900 7.900 8.042 -0.142 RESID 23 (I): N 121.190 121.190 121.823 -0.633 RESID 23 (I): HA 3.657 3.657 3.833 -0.176 RESID 23 (I): C 179.040 179.040 177.866 1.174 RESID 23 (I): CA 62.260 62.260 62.325 -0.066 RESID 23 (I): CB 34.350 34.350 36.197 -1.847 RESID 23 (I): H 8.560 8.560 8.975 -0.415 RESID 24 (E): N 120.830 120.830 121.226 -0.396 RESID 24 (E): HA 3.917 3.917 3.853 0.064 RESID 24 (E): C 178.640 178.640 178.619 0.021 RESID 24 (E): CA 60.220 60.220 60.319 -0.099 RESID 24 (E): CB 28.280 28.280 29.421 -1.141 RESID 24 (E): H 9.760 9.760 8.828 0.932 RESID 25 (N): N 120.570 120.570 117.838 2.732 RESID 25 (N): HA 4.525 4.525 4.521 0.004 RESID 25 (N): C 178.380 178.380 178.088 0.292 RESID 25 (N): CA 56.060 56.060 55.917 0.143 RESID 25 (N): CB 38.450 38.450 38.663 -0.213 RESID 25 (N): H 7.920 7.920 7.670 0.250 RESID 26 (V): N 121.710 121.710 121.273 0.437 RESID 26 (V): HA 3.397 3.397 3.536 -0.139 RESID 26 (V): C 177.950 177.950 177.684 0.266 RESID 26 (V): CA 67.660 67.660 66.719 0.941 RESID 26 (V): CB 30.840 30.840 31.075 -0.235 RESID 26 (V): H 8.070 8.070 8.500 -0.430 RESID 27 (K): N 118.860 118.860 119.678 -0.818 RESID 27 (K): HA 4.580 4.580 4.096 0.484 RESID 27 (K): C 180.550 180.550 179.321 1.229 RESID 27 (K): CA 59.250 59.250 59.568 -0.318 RESID 27 (K): CB 33.730 33.730 32.178 1.552 RESID 27 (K): H 8.560 8.560 7.917 0.643 RESID 28 (A): N 123.440 123.440 120.605 2.835 RESID 28 (A): HA 4.160 4.160 3.989 0.171 RESID 28 (A): C 180.300 180.300 179.564 0.736 RESID 28 (A): CA 55.370 55.370 55.216 0.154 RESID 28 (A): CB 17.710 17.710 18.251 -0.541 RESID 28 (A): H 8.060 8.060 8.379 -0.319 RESID 29 (K): N 119.940 119.940 119.315 0.625 RESID 29 (K): HA 4.207 4.207 3.978 0.229 RESID 29 (K): C 180.320 180.320 179.249 1.071 RESID 29 (K): CA 59.650 59.650 59.502 0.148 RESID 29 (K): CB 33.290 33.290 32.254 1.036 RESID 29 (K): H 7.850 7.850 7.652 0.198 RESID 30 (I): N 121.080 121.080 119.508 1.572 RESID 30 (I): HA 3.507 3.507 3.727 -0.220 RESID 30 (I): C 178.310 178.310 177.908 0.402 RESID 30 (I): CA 66.150 66.150 64.564 1.585 RESID 30 (I): CB 36.800 36.800 36.952 -0.152 RESID 30 (I): H 8.280 8.280 8.255 0.025 RESID 31 (Q): N 123.490 123.490 120.735 2.755 RESID 31 (Q): HA 3.829 3.829 4.155 -0.326 RESID 31 (Q): C 178.890 178.890 178.538 0.352 RESID 31 (Q): CA 60.000 60.000 59.339 0.661 RESID 31 (Q): CB 27.720 27.720 28.417 -0.697 RESID 31 (Q): H 8.580 8.580 8.047 0.533 RESID 32 (D): N 119.360 119.360 120.132 -0.772 RESID 32 (D): HA 4.354 4.354 4.390 -0.036 RESID 32 (D): C 177.250 177.250 178.195 -0.945 RESID 32 (D): CA 57.190 57.190 56.894 0.296 RESID 32 (D): CB 40.580 40.580 40.828 -0.248 RESID 32 (D): H 8.010 8.010 8.390 -0.380 RESID 33 (K): N 115.130 115.130 118.557 -3.427 RESID 33 (K): HA 4.337 4.337 4.248 0.089 RESID 33 (K): C 177.870 177.870 178.306 -0.436 RESID 33 (K): CA 58.050 58.050 57.916 0.134 RESID 33 (K): CB 34.170 34.170 32.995 1.175 RESID 33 (K): H 7.430 7.430 7.744 -0.314 RESID 34 (E): N 113.870 113.870 114.079 -0.209 RESID 34 (E): HA 4.625 4.625 4.559 0.066 RESID 34 (E): C 177.840 177.840 176.549 1.291 RESID 34 (E): CA 55.170 55.170 55.707 -0.537 RESID 34 (E): CB 32.660 32.660 30.949 1.711 RESID 34 (E): H 8.740 8.740 8.087 0.653 RESID 35 (G): N 108.650 108.650 108.585 0.065 RESID 35 (G): C 173.960 173.960 174.628 -0.668 RESID 35 (G): CA 46.080 46.080 45.933 0.147 RESID 35 (G): H 8.530 8.530 8.064 0.466 RESID 36 (I): N 119.880 119.880 122.125 -2.245 RESID 36 (I): HA 4.445 4.445 4.309 0.136 RESID 36 (I): C 173.590 173.590 173.993 -0.403 RESID 36 (I): CA 57.750 57.750 58.443 -0.693 RESID 36 (I): CB 40.580 40.580 38.507 2.073 RESID 36 (I): H 6.150 6.150 7.361 -1.211 RESID 37 (P): HA 4.634 4.634 4.813 -0.179 RESID 37 (P): C 176.940 176.940 176.075 0.865 RESID 37 (P): CA 61.660 61.660 60.966 0.694 RESID 37 (P): CB 31.850 31.850 31.652 0.198 RESID 38 (P): HA 4.117 4.117 4.236 -0.119 RESID 38 (P): C 178.320 178.320 177.439 0.881 RESID 38 (P): CA 66.260 66.260 65.520 0.740 RESID 38 (P): CB 32.890 32.890 31.893 0.997 RESID 39 (D): N 113.380 113.380 113.756 -0.376 RESID 39 (D): HA 4.430 4.430 4.472 -0.042 RESID 39 (D): C 177.090 177.090 177.837 -0.747 RESID 39 (D): CA 55.640 55.640 56.013 -0.373 RESID 39 (D): CB 39.540 39.540 40.347 -0.807 RESID 39 (D): H 8.550 8.550 8.320 0.230 RESID 40 (Q): N 116.780 116.780 118.006 -1.226 RESID 40 (Q): HA 4.464 4.464 4.207 0.257 RESID 40 (Q): C 175.380 175.380 176.752 -1.372 RESID 40 (Q): CA 55.640 55.640 56.981 -1.341 RESID 40 (Q): CB 30.140 30.140 29.259 0.881 RESID 40 (Q): H 7.820 7.820 8.208 -0.388 RESID 41 (Q): N 117.720 117.720 118.793 -1.073 RESID 41 (Q): HA 4.244 4.244 4.347 -0.103 RESID 41 (Q): C 176.300 176.300 175.696 0.604 RESID 41 (Q): CA 56.470 56.470 56.270 0.200 RESID 41 (Q): CB 31.650 31.650 29.099 2.551 RESID 41 (Q): H 7.480 7.480 7.352 0.128 RESID 42 (R): N 122.680 122.680 125.489 -2.809 RESID 42 (R): HA 4.500 4.500 4.630 -0.130 RESID 42 (R): C 174.050 174.050 174.476 -0.426 RESID 42 (R): CA 55.050 55.050 55.029 0.021 RESID 42 (R): CB 31.750 31.750 32.634 -0.884 RESID 42 (R): H 8.530 8.530 8.983 -0.453 RESID 43 (L): N 124.040 124.040 124.977 -0.937 RESID 43 (L): C 175.290 175.290 176.105 -0.815 RESID 43 (L): CA 52.980 52.980 53.328 -0.348 RESID 43 (L): CB 45.790 45.790 44.185 1.605 RESID 43 (L): H 8.820 8.820 8.773 0.047 RESID 44 (I): N 121.920 121.920 117.071 4.849 RESID 44 (I): HA 4.992 4.992 5.343 -0.351 RESID 44 (I): C 176.060 176.060 173.874 2.186 RESID 44 (I): CA 58.980 58.980 58.447 0.533 RESID 44 (I): CB 41.420 41.420 42.163 -0.743 RESID 44 (I): H 9.030 9.030 8.807 0.223 RESID 45 (F): N 125.390 125.390 124.149 1.241 RESID 45 (F): HA 5.045 5.045 5.017 0.028 RESID 45 (F): C 174.470 174.470 174.752 -0.282 RESID 45 (F): CA 57.020 57.020 56.235 0.785 RESID 45 (F): CB 43.760 43.760 42.441 1.319 RESID 45 (F): H 8.830 8.830 8.451 0.379 RESID 46 (A): N 132.200 132.200 130.854 1.346 RESID 46 (A): HA 3.690 3.690 3.688 0.002 RESID 46 (A): C 177.290 177.290 176.499 0.791 RESID 46 (A): CA 52.540 52.540 52.743 -0.203 RESID 46 (A): CB 16.570 16.570 17.242 -0.672 RESID 46 (A): H 8.810 8.810 8.981 -0.171 RESID 47 (G): N 102.340 102.340 103.722 -1.382 RESID 47 (G): C 173.810 173.810 174.366 -0.556 RESID 47 (G): CA 45.350 45.350 45.297 0.052 RESID 47 (G): H 8.130 8.130 8.391 -0.261 RESID 48 (K): N 121.570 121.570 121.480 0.090 RESID 48 (K): HA 4.622 4.622 4.607 0.015 RESID 48 (K): C 174.700 174.700 175.755 -1.055 RESID 48 (K): CA 54.550 54.550 54.909 -0.359 RESID 48 (K): CB 34.530 34.530 33.923 0.607 RESID 48 (K): H 7.980 7.980 7.796 0.184 RESID 49 (Q): N 122.410 122.410 123.012 -0.602 RESID 49 (Q): HA 4.560 4.560 4.518 0.042 RESID 49 (Q): C 175.670 175.670 175.360 0.310 RESID 49 (Q): CA 55.740 55.740 55.423 0.317 RESID 49 (Q): CB 29.000 29.000 28.423 0.577 RESID 49 (Q): H 8.600 8.600 8.499 0.101 RESID 50 (L): N 125.520 125.520 127.722 -2.202 RESID 50 (L): HA 4.090 4.090 4.444 -0.354 RESID 50 (L): C 176.660 176.660 177.447 -0.787 RESID 50 (L): CA 54.240 54.240 54.612 -0.372 RESID 50 (L): CB 41.570 41.570 41.790 -0.220 RESID 50 (L): H 8.530 8.530 7.918 0.612 RESID 51 (E): N 122.940 122.940 123.931 -0.991 RESID 51 (E): HA 4.488 4.488 4.508 -0.020 RESID 51 (E): C 175.870 175.870 176.671 -0.801 RESID 51 (E): CA 55.960 55.960 55.744 0.216 RESID 51 (E): CB 31.570 31.570 31.200 0.370 RESID 51 (E): H 8.400 8.400 8.895 -0.495 RESID 52 (D): N 120.030 120.030 122.653 -2.623 RESID 52 (D): HA 4.359 4.359 4.630 -0.271 RESID 52 (D): C 177.330 177.330 176.829 0.501 RESID 52 (D): CA 56.960 56.960 55.907 1.053 RESID 52 (D): CB 40.850 40.850 41.006 -0.156 RESID 52 (D): H 8.160 8.160 8.765 -0.605 RESID 53 (G): N 106.660 106.660 105.138 1.522 RESID 53 (G): C 174.870 174.870 174.147 0.723 RESID 53 (G): CA 45.170 45.170 44.764 0.406 RESID 53 (G): H 9.390 9.390 8.415 0.975 RESID 54 (R): N 119.050 119.050 120.587 -1.537 RESID 54 (R): HA 4.695 4.695 4.688 0.007 RESID 54 (R): C 175.350 175.350 175.045 0.305 RESID 54 (R): CA 54.390 54.390 54.638 -0.248 RESID 54 (R): CB 32.650 32.650 32.549 0.101 RESID 54 (R): H 7.460 7.460 7.468 -0.008 RESID 55 (T): N 108.400 108.400 112.104 -3.704 RESID 55 (T): HA 5.240 5.240 4.865 0.375 RESID 55 (T): C 176.560 176.560 175.970 0.590 RESID 55 (T): CA 59.690 59.690 60.560 -0.870 RESID 55 (T): CB 72.260 72.260 70.551 1.709 RESID 55 (T): H 8.730 8.730 8.244 0.486 RESID 56 (L): N 117.920 117.920 120.568 -2.648 RESID 56 (L): HA 4.060 4.060 4.174 -0.114 RESID 56 (L): C 180.810 180.810 178.837 1.973 RESID 56 (L): CA 58.710 58.710 57.953 0.757 RESID 56 (L): CB 40.370 40.370 41.299 -0.929 RESID 56 (L): H 8.140 8.140 8.424 -0.284 RESID 57 (S): N 113.330 113.330 114.338 -1.008 RESID 57 (S): HA 4.370 4.370 4.068 0.302 RESID 57 (S): C 178.310 178.310 176.244 2.066 RESID 57 (S): CA 61.080 61.080 61.131 -0.051 RESID 57 (S): CB 62.530 62.530 62.648 -0.118 RESID 57 (S): H 8.470 8.470 8.187 0.283 RESID 58 (D): N 124.190 124.190 121.436 2.754 RESID 58 (D): HA 4.296 4.296 4.418 -0.122 RESID 58 (D): C 177.400 177.400 177.202 0.198 RESID 58 (D): CA 57.180 57.180 56.075 1.105 RESID 58 (D): CB 40.100 40.100 40.794 -0.694 RESID 58 (D): H 7.930 7.930 7.665 0.265 RESID 59 (Y): N 115.510 115.510 115.992 -0.482 RESID 59 (Y): HA 4.670 4.670 4.651 0.020 RESID 59 (Y): C 174.700 174.700 174.686 0.014 RESID 59 (Y): CA 58.250 58.250 58.138 0.112 RESID 59 (Y): CB 40.070 40.070 38.257 1.813 RESID 59 (Y): H 7.250 7.250 7.450 -0.200 RESID 60 (N): N 115.900 115.900 113.984 1.916 RESID 60 (N): HA 4.355 4.355 4.446 -0.091 RESID 60 (N): C 174.340 174.340 174.400 -0.060 RESID 60 (N): CA 54.120 54.120 53.989 0.131 RESID 60 (N): CB 37.410 37.410 36.616 0.794 RESID 60 (N): H 8.150 8.150 7.624 0.526 RESID 61 (I): N 118.600 118.600 120.433 -1.833 RESID 61 (I): HA 3.393 3.393 3.792 -0.399 RESID 61 (I): C 174.610 174.610 175.633 -1.023 RESID 61 (I): CA 62.420 62.420 62.126 0.294 RESID 61 (I): CB 36.740 36.740 37.117 -0.377 RESID 61 (I): H 7.250 7.250 7.828 -0.578 RESID 62 (Q): N 124.740 124.740 126.667 -1.927 RESID 62 (Q): HA 4.506 4.506 4.734 -0.228 RESID 62 (Q): C 175.970 175.970 175.865 0.105 RESID 62 (Q): CA 53.660 53.660 53.512 0.148 RESID 62 (Q): CB 31.650 31.650 30.947 0.703 RESID 62 (Q): H 7.610 7.610 8.060 -0.450 RESID 63 (K): N 120.300 120.300 120.906 -0.606 RESID 63 (K): HA 4.001 4.001 4.027 -0.026 RESID 63 (K): C 175.810 175.810 176.581 -0.771 RESID 63 (K): CA 57.790 57.790 57.587 0.202 RESID 63 (K): CB 32.650 32.650 31.430 1.220 RESID 63 (K): H 8.490 8.490 8.435 0.055 RESID 64 (E): N 113.950 113.950 120.519 -6.569 RESID 64 (E): HA 3.465 3.465 3.324 0.141 RESID 64 (E): C 175.250 175.250 175.696 -0.446 RESID 64 (E): CA 57.890 57.890 57.092 0.798 RESID 64 (E): CB 25.900 25.900 27.971 -2.071 RESID 64 (E): H 9.280 9.280 8.603 0.677 RESID 65 (S): N 114.730 114.730 114.852 -0.122 RESID 65 (S): HA 4.640 4.640 4.478 0.162 RESID 65 (S): C 172.160 172.160 174.027 -1.867 RESID 65 (S): CA 60.890 60.890 60.130 0.760 RESID 65 (S): CB 64.910 64.910 64.228 0.682 RESID 65 (S): H 7.670 7.670 7.432 0.238 RESID 66 (T): N 117.110 117.110 119.317 -2.207 RESID 66 (T): HA 5.270 5.270 5.152 0.118 RESID 66 (T): C 173.950 173.950 173.541 0.409 RESID 66 (T): CA 62.340 62.340 61.612 0.728 RESID 66 (T): CB 70.080 70.080 70.568 -0.488 RESID 66 (T): H 8.730 8.730 8.411 0.319 RESID 67 (L): N 127.110 127.110 127.933 -0.823 RESID 67 (L): HA 5.060 5.060 4.969 0.091 RESID 67 (L): C 175.770 175.770 175.351 0.419 RESID 67 (L): CA 53.900 53.900 53.936 -0.036 RESID 67 (L): CB 44.260 44.260 44.375 -0.115 RESID 67 (L): H 9.410 9.410 9.120 0.290 RESID 68 (H): N 118.380 118.380 120.778 -2.398 RESID 68 (H): HA 5.240 5.240 5.231 0.009 RESID 68 (H): C 173.150 173.150 173.895 -0.745 RESID 68 (H): CA 55.000 55.000 55.280 -0.280 RESID 68 (H): CB 30.530 30.530 31.989 -1.460 RESID 68 (H): H 9.230 9.230 8.758 0.472 RESID 69 (L): N 124.460 124.460 126.872 -2.412 RESID 69 (L): HA 5.190 5.190 5.209 -0.019 RESID 69 (L): C 175.270 175.270 174.511 0.759 RESID 69 (L): CA 53.890 53.890 53.539 0.351 RESID 69 (L): CB 44.380 44.380 44.721 -0.341 RESID 69 (L): H 8.340 8.340 9.116 -0.776 RESID 70 (V): N 126.940 126.940 125.402 1.538 RESID 70 (V): HA 4.350 4.350 4.487 -0.137 RESID 70 (V): C 174.000 174.000 174.099 -0.099 RESID 70 (V): CA 60.800 60.800 60.089 0.711 RESID 70 (V): CB 34.910 34.910 35.697 -0.787 RESID 70 (V): H 9.200 9.200 9.084 0.116 RESID 71 (L): N 123.130 123.130 127.611 -4.481 RESID 71 (L): HA 5.060 5.060 4.718 0.342 RESID 71 (L): C 177.830 177.830 177.125 0.705 RESID 71 (L): CA 53.940 53.940 55.067 -1.127 RESID 71 (L): CB 42.850 42.850 42.137 0.713 RESID 71 (L): H 8.120 8.120 8.563 -0.443 RESID 72 (R): N 123.490 123.490 125.348 -1.858 RESID 72 (R): HA 4.301 4.301 4.469 -0.168 RESID 72 (R): C 175.350 175.350 175.862 -0.512 RESID 72 (R): CA 55.610 55.610 54.973 0.637 RESID 72 (R): CB 31.350 31.350 30.171 1.179 RESID 72 (R): H 8.580 8.580 8.691 -0.111 N HA C CA CB H RESID 3 (I): 0.473 -0.015 -1.246 0.318 0.357 -0.378 RESID 4 (F): -1.315 0.134 0.289 0.365 -0.009 0.064 RESID 5 (V): -3.037 0.017 -0.112 -0.518 0.032 0.110 RESID 6 (K): -0.868 0.131 0.562 -0.619 0.673 -0.266 RESID 7 (T): 0.706 0.169 0.737 0.174 -0.608 -0.017 RESID 8 (L): -3.527 0.187 1.603 0.021 -0.149 0.184 RESID 9 (T): -3.744 0.072 0.424 0.071 0.207 0.221 RESID 10 (G): -2.692 ----- 0.758 -0.056 ----- -0.287 RESID 11 (K): 3.646 -0.359 0.724 2.122 -2.022 -0.217 RESID 12 (T): 2.731 0.046 0.013 0.695 0.375 0.281 RESID 13 (I): -2.360 0.286 -0.174 0.724 3.196 0.273 RESID 14 (T): -1.780 -0.232 -0.072 0.385 -0.031 0.155 RESID 15 (L): -3.031 0.078 -0.723 -1.080 2.024 0.099 RESID 16 (E): -2.350 0.222 -0.064 -1.793 -0.301 -0.720 RESID 17 (V): -3.675 -0.160 -0.511 -0.976 0.663 0.139 RESID 18 (E): -2.692 0.272 0.093 -0.032 0.367 -0.160 RESID 19 (P): ----- -0.174 -1.790 0.269 -0.186 ----- RESID 20 (S): -6.135 -0.052 0.516 -1.469 -0.038 -0.828 RESID 21 (D): -0.541 0.166 0.481 -0.220 -0.327 0.396 RESID 22 (T): -3.142 -0.166 0.675 -0.455 -0.405 -0.142 RESID 23 (I): -0.633 -0.176 1.174 -0.066 -1.847 -0.415 RESID 24 (E): -0.396 0.064 0.021 -0.099 -1.141 0.932 RESID 25 (N): 2.732 0.004 0.292 0.143 -0.213 0.250 RESID 26 (V): 0.437 -0.139 0.266 0.941 -0.235 -0.430 RESID 27 (K): -0.818 0.484 1.229 -0.318 1.552 0.643 RESID 28 (A): 2.835 0.171 0.736 0.154 -0.541 -0.319 RESID 29 (K): 0.625 0.229 1.071 0.148 1.036 0.198 RESID 30 (I): 1.572 -0.220 0.402 1.585 -0.152 0.025 RESID 31 (Q): 2.755 -0.326 0.352 0.661 -0.697 0.533 RESID 32 (D): -0.772 -0.036 -0.945 0.296 -0.248 -0.380 RESID 33 (K): -3.427 0.089 -0.436 0.134 1.175 -0.314 RESID 34 (E): -0.209 0.066 1.291 -0.537 1.711 0.653 RESID 35 (G): 0.065 ----- -0.668 0.147 ----- 0.466 RESID 36 (I): -2.245 0.136 -0.403 -0.693 2.073 -1.211 RESID 37 (P): ----- -0.179 0.865 0.694 0.198 ----- RESID 38 (P): ----- -0.119 0.881 0.740 0.997 ----- RESID 39 (D): -0.376 -0.042 -0.747 -0.373 -0.807 0.230 RESID 40 (Q): -1.226 0.257 -1.372 -1.341 0.881 -0.388 RESID 41 (Q): -1.073 -0.103 0.604 0.200 2.551 0.128 RESID 42 (R): -2.809 -0.130 -0.426 0.021 -0.884 -0.453 RESID 43 (L): -0.937 ----- -0.815 -0.348 1.605 0.047 RESID 44 (I): 4.849 -0.351 2.186 0.533 -0.743 0.223 RESID 45 (F): 1.241 0.028 -0.282 0.785 1.319 0.379 RESID 46 (A): 1.346 0.002 0.791 -0.203 -0.672 -0.171 RESID 47 (G): -1.382 ----- -0.556 0.052 ----- -0.261 RESID 48 (K): 0.090 0.015 -1.055 -0.359 0.607 0.184 RESID 49 (Q): -0.602 0.042 0.310 0.317 0.577 0.101 RESID 50 (L): -2.202 -0.354 -0.787 -0.372 -0.220 0.612 RESID 51 (E): -0.991 -0.020 -0.801 0.216 0.370 -0.495 RESID 52 (D): -2.623 -0.271 0.501 1.053 -0.156 -0.605 RESID 53 (G): 1.522 ----- 0.723 0.406 ----- 0.975 RESID 54 (R): -1.537 0.007 0.305 -0.248 0.101 -0.008 RESID 55 (T): -3.704 0.375 0.590 -0.870 1.709 0.486 RESID 56 (L): -2.648 -0.114 1.973 0.757 -0.929 -0.284 RESID 57 (S): -1.008 0.302 2.066 -0.051 -0.118 0.283 RESID 58 (D): 2.754 -0.122 0.198 1.105 -0.694 0.265 RESID 59 (Y): -0.482 0.020 0.014 0.112 1.813 -0.200 RESID 60 (N): 1.916 -0.091 -0.060 0.131 0.794 0.526 RESID 61 (I): -1.833 -0.399 -1.023 0.294 -0.377 -0.578 RESID 62 (Q): -1.927 -0.228 0.105 0.148 0.703 -0.450 RESID 63 (K): -0.606 -0.026 -0.771 0.202 1.220 0.055 RESID 64 (E): -6.569 0.141 -0.446 0.798 -2.071 0.677 RESID 65 (S): -0.122 0.162 -1.867 0.760 0.682 0.238 RESID 66 (T): -2.207 0.118 0.409 0.728 -0.488 0.319 RESID 67 (L): -0.823 0.091 0.419 -0.036 -0.115 0.290 RESID 68 (H): -2.398 0.009 -0.745 -0.280 -1.460 0.472 RESID 69 (L): -2.412 -0.019 0.759 0.351 -0.341 -0.776 RESID 70 (V): 1.538 -0.137 -0.099 0.711 -0.787 0.116 RESID 71 (L): -4.481 0.342 0.705 -1.127 0.713 -0.443 RESID 72 (R): -1.858 -0.168 -0.512 0.637 1.179 -0.111 DATA CS_STAT_INFO N RMS: 2.411 ppm Count: 68 Average Difference: 0.909 +/- 2.250 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 74 Average Difference: -0.027 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 71 Average Difference: -0.121 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 0.671 ppm Count: 71 Average Difference: -0.094 +/- 0.670 ppm DATA CS_STAT_INFO CB RMS: 1.056 ppm Count: 67 Average Difference: -0.210 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 68 Average Difference: -0.021 +/- 0.432 ppm ############################################################################ For conformer 230: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.270 1.950 RESID 2 (Q): HA 5.249 5.249 5.276 -0.027 RESID 2 (Q): C 175.920 175.920 174.707 1.213 RESID 2 (Q): CA 55.080 55.080 54.700 0.380 RESID 2 (Q): CB 30.760 30.760 30.812 -0.052 RESID 2 (Q): H 8.900 8.900 8.361 0.539 RESID 3 (I): N 115.340 115.340 118.507 -3.167 RESID 3 (I): HA 4.213 4.213 4.365 -0.152 RESID 3 (I): C 172.450 172.450 173.192 -0.742 RESID 3 (I): CA 59.570 59.570 59.300 0.270 RESID 3 (I): CB 42.210 42.210 41.800 0.410 RESID 3 (I): H 8.320 8.320 8.518 -0.198 RESID 4 (F): N 118.110 118.110 120.800 -2.690 RESID 4 (F): HA 5.630 5.630 5.490 0.140 RESID 4 (F): C 175.320 175.320 175.282 0.038 RESID 4 (F): CA 55.210 55.210 55.458 -0.248 RESID 4 (F): CB 41.480 41.480 41.800 -0.320 RESID 4 (F): H 8.610 8.610 8.252 0.358 RESID 5 (V): N 121.000 121.000 122.452 -1.452 RESID 5 (V): HA 4.725 4.725 4.511 0.214 RESID 5 (V): C 174.870 174.870 174.547 0.323 RESID 5 (V): CA 60.620 60.620 61.516 -0.896 RESID 5 (V): CB 34.230 34.230 33.985 0.245 RESID 5 (V): H 9.300 9.300 9.242 0.058 RESID 6 (K): N 127.520 127.520 129.873 -2.353 RESID 6 (K): HA 5.367 5.367 5.417 -0.050 RESID 6 (K): C 177.140 177.140 176.037 1.103 RESID 6 (K): CA 54.520 54.520 53.643 0.877 RESID 6 (K): CB 35.050 35.050 34.905 0.145 RESID 6 (K): H 8.820 8.820 9.092 -0.272 RESID 7 (T): N 115.400 115.400 117.254 -1.854 RESID 7 (T): HA 4.970 4.970 4.814 0.156 RESID 7 (T): C 176.910 176.910 176.669 0.241 RESID 7 (T): CA 60.470 60.470 60.156 0.314 RESID 7 (T): CB 70.630 70.630 70.973 -0.343 RESID 7 (T): H 8.730 8.730 9.009 -0.279 RESID 8 (L): N 121.330 121.330 118.764 2.566 RESID 8 (L): HA 4.310 4.310 4.465 -0.155 RESID 8 (L): C 178.800 178.800 177.374 1.426 RESID 8 (L): CA 57.580 57.580 57.495 0.085 RESID 8 (L): CB 41.970 41.970 41.603 0.367 RESID 8 (L): H 9.100 9.100 8.541 0.559 RESID 9 (T): N 105.590 105.590 110.094 -4.504 RESID 9 (T): HA 4.428 4.428 4.337 0.091 RESID 9 (T): C 175.520 175.520 175.786 -0.266 RESID 9 (T): CA 61.400 61.400 61.755 -0.355 RESID 9 (T): CB 69.140 69.140 69.185 -0.045 RESID 9 (T): H 7.630 7.630 7.539 0.091 RESID 10 (G): N 108.890 108.890 111.119 -2.229 RESID 10 (G): C 174.070 174.070 173.721 0.349 RESID 10 (G): CA 45.460 45.460 45.147 0.313 RESID 10 (G): H 7.810 7.810 8.058 -0.248 RESID 11 (K): N 121.600 121.600 121.281 0.319 RESID 11 (K): HA 4.361 4.361 4.385 -0.024 RESID 11 (K): C 175.940 175.940 175.173 0.767 RESID 11 (K): CA 56.280 56.280 56.449 -0.169 RESID 11 (K): CB 33.200 33.200 33.689 -0.489 RESID 11 (K): H 7.280 7.280 7.761 -0.481 RESID 12 (T): N 120.440 120.440 119.901 0.539 RESID 12 (T): HA 5.046 5.046 4.941 0.105 RESID 12 (T): C 174.320 174.320 174.025 0.295 RESID 12 (T): CA 62.390 62.390 62.247 0.143 RESID 12 (T): CB 69.910 69.910 69.822 0.088 RESID 12 (T): H 8.650 8.650 8.293 0.357 RESID 13 (I): N 127.110 127.110 128.913 -1.803 RESID 13 (I): HA 4.544 4.544 4.407 0.137 RESID 13 (I): C 175.220 175.220 174.958 0.262 RESID 13 (I): CA 59.980 59.980 60.526 -0.546 RESID 13 (I): CB 40.950 40.950 41.090 -0.140 RESID 13 (I): H 9.450 9.450 9.092 0.358 RESID 14 (T): N 121.520 121.520 123.519 -1.999 RESID 14 (T): HA 4.964 4.964 5.148 -0.184 RESID 14 (T): C 173.790 173.790 173.531 0.259 RESID 14 (T): CA 61.940 61.940 62.269 -0.329 RESID 14 (T): CB 69.650 69.650 69.830 -0.180 RESID 14 (T): H 8.710 8.710 8.725 -0.015 RESID 15 (L): N 124.800 124.800 125.688 -0.888 RESID 15 (L): HA 4.780 4.780 4.844 -0.064 RESID 15 (L): C 174.670 174.670 174.737 -0.067 RESID 15 (L): CA 52.830 52.830 53.852 -1.022 RESID 15 (L): CB 47.070 47.070 46.316 0.754 RESID 15 (L): H 8.710 8.710 8.746 -0.036 RESID 16 (E): N 122.160 122.160 120.402 1.758 RESID 16 (E): HA 4.917 4.917 5.449 -0.532 RESID 16 (E): C 175.860 175.860 176.209 -0.349 RESID 16 (E): CA 54.820 54.820 55.141 -0.321 RESID 16 (E): CB 29.450 29.450 32.112 -2.662 RESID 16 (E): H 8.140 8.140 8.470 -0.330 RESID 17 (V): N 117.210 117.210 116.803 0.407 RESID 17 (V): HA 4.714 4.714 4.679 0.035 RESID 17 (V): C 174.160 174.160 174.580 -0.420 RESID 17 (V): CA 58.430 58.430 59.565 -1.135 RESID 17 (V): CB 36.400 36.400 34.818 1.582 RESID 17 (V): H 8.900 8.900 8.380 0.520 RESID 18 (E): N 118.990 118.990 119.364 -0.374 RESID 18 (E): HA 5.079 5.079 4.811 0.268 RESID 18 (E): C 176.160 176.160 175.526 0.634 RESID 18 (E): CA 52.720 52.720 52.554 0.166 RESID 18 (E): CB 30.310 30.310 29.922 0.388 RESID 18 (E): H 8.640 8.640 8.429 0.211 RESID 19 (P): HA 4.141 4.141 4.333 -0.192 RESID 19 (P): C 175.310 175.310 177.721 -2.411 RESID 19 (P): CA 65.470 65.470 65.326 0.144 RESID 19 (P): CB 31.950 31.950 31.943 0.007 RESID 20 (S): N 103.400 103.400 112.639 -9.239 RESID 20 (S): HA 4.370 4.370 4.403 -0.033 RESID 20 (S): C 174.660 174.660 174.683 -0.023 RESID 20 (S): CA 57.400 57.400 59.589 -2.189 RESID 20 (S): CB 63.370 63.370 63.183 0.187 RESID 20 (S): H 7.040 7.040 8.390 -1.350 RESID 21 (D): N 123.480 123.480 122.274 1.206 RESID 21 (D): HA 4.695 4.695 4.786 -0.091 RESID 21 (D): C 176.360 176.360 176.048 0.312 RESID 21 (D): CA 55.700 55.700 54.292 1.408 RESID 21 (D): CB 40.800 40.800 41.704 -0.904 RESID 21 (D): H 8.030 8.030 7.626 0.404 RESID 22 (T): N 108.800 108.800 111.655 -2.855 RESID 22 (T): HA 4.920 4.920 4.952 -0.032 RESID 22 (T): C 176.750 176.750 176.238 0.512 RESID 22 (T): CA 59.690 59.690 60.361 -0.671 RESID 22 (T): CB 71.200 71.200 71.223 -0.023 RESID 22 (T): H 7.900 7.900 8.823 -0.923 RESID 23 (I): N 121.190 121.190 122.820 -1.630 RESID 23 (I): HA 3.657 3.657 3.747 -0.090 RESID 23 (I): C 179.040 179.040 177.673 1.367 RESID 23 (I): CA 62.260 62.260 63.383 -1.123 RESID 23 (I): CB 34.350 34.350 36.504 -2.154 RESID 23 (I): H 8.560 8.560 8.445 0.115 RESID 24 (E): N 120.830 120.830 120.870 -0.040 RESID 24 (E): HA 3.917 3.917 3.915 0.002 RESID 24 (E): C 178.640 178.640 178.529 0.111 RESID 24 (E): CA 60.220 60.220 60.211 0.009 RESID 24 (E): CB 28.280 28.280 29.407 -1.127 RESID 24 (E): H 9.760 9.760 8.216 1.544 RESID 25 (N): N 120.570 120.570 117.807 2.763 RESID 25 (N): HA 4.525 4.525 4.471 0.054 RESID 25 (N): C 178.380 178.380 178.075 0.305 RESID 25 (N): CA 56.060 56.060 55.976 0.084 RESID 25 (N): CB 38.450 38.450 38.518 -0.068 RESID 25 (N): H 7.920 7.920 7.744 0.176 RESID 26 (V): N 121.710 121.710 121.898 -0.188 RESID 26 (V): HA 3.397 3.397 3.508 -0.111 RESID 26 (V): C 177.950 177.950 177.470 0.480 RESID 26 (V): CA 67.660 67.660 67.109 0.551 RESID 26 (V): CB 30.840 30.840 31.634 -0.794 RESID 26 (V): H 8.070 8.070 8.057 0.013 RESID 27 (K): N 118.860 118.860 119.707 -0.847 RESID 27 (K): HA 4.580 4.580 4.025 0.555 RESID 27 (K): C 180.550 180.550 179.208 1.342 RESID 27 (K): CA 59.250 59.250 59.488 -0.238 RESID 27 (K): CB 33.730 33.730 32.316 1.414 RESID 27 (K): H 8.560 8.560 8.369 0.191 RESID 28 (A): N 123.440 123.440 122.313 1.127 RESID 28 (A): HA 4.160 4.160 3.968 0.192 RESID 28 (A): C 180.300 180.300 179.266 1.034 RESID 28 (A): CA 55.370 55.370 55.431 -0.061 RESID 28 (A): CB 17.710 17.710 18.277 -0.567 RESID 28 (A): H 8.060 8.060 8.440 -0.380 RESID 29 (K): N 119.940 119.940 118.640 1.300 RESID 29 (K): HA 4.207 4.207 4.063 0.144 RESID 29 (K): C 180.320 180.320 179.045 1.275 RESID 29 (K): CA 59.650 59.650 59.223 0.427 RESID 29 (K): CB 33.290 33.290 32.413 0.877 RESID 29 (K): H 7.850 7.850 7.530 0.320 RESID 30 (I): N 121.080 121.080 120.759 0.321 RESID 30 (I): HA 3.507 3.507 3.661 -0.154 RESID 30 (I): C 178.310 178.310 177.619 0.691 RESID 30 (I): CA 66.150 66.150 65.106 1.044 RESID 30 (I): CB 36.800 36.800 37.703 -0.903 RESID 30 (I): H 8.280 8.280 8.186 0.094 RESID 31 (Q): N 123.490 123.490 120.667 2.823 RESID 31 (Q): HA 3.829 3.829 4.083 -0.254 RESID 31 (Q): C 178.890 178.890 178.491 0.399 RESID 31 (Q): CA 60.000 60.000 59.326 0.674 RESID 31 (Q): CB 27.720 27.720 28.537 -0.817 RESID 31 (Q): H 8.580 8.580 7.985 0.595 RESID 32 (D): N 119.360 119.360 119.353 0.007 RESID 32 (D): HA 4.354 4.354 4.422 -0.068 RESID 32 (D): C 177.250 177.250 178.086 -0.836 RESID 32 (D): CA 57.190 57.190 56.677 0.513 RESID 32 (D): CB 40.580 40.580 40.947 -0.367 RESID 32 (D): H 8.010 8.010 7.923 0.087 RESID 33 (K): N 115.130 115.130 117.831 -2.701 RESID 33 (K): HA 4.337 4.337 4.299 0.038 RESID 33 (K): C 177.870 177.870 177.845 0.025 RESID 33 (K): CA 58.050 58.050 58.273 -0.223 RESID 33 (K): CB 34.170 34.170 33.652 0.518 RESID 33 (K): H 7.430 7.430 7.909 -0.479 RESID 34 (E): N 113.870 113.870 114.731 -0.861 RESID 34 (E): HA 4.625 4.625 4.520 0.105 RESID 34 (E): C 177.840 177.840 176.391 1.449 RESID 34 (E): CA 55.170 55.170 55.611 -0.441 RESID 34 (E): CB 32.660 32.660 31.509 1.151 RESID 34 (E): H 8.740 8.740 8.164 0.576 RESID 35 (G): N 108.650 108.650 108.599 0.051 RESID 35 (G): C 173.960 173.960 174.703 -0.743 RESID 35 (G): CA 46.080 46.080 46.087 -0.006 RESID 35 (G): H 8.530 8.530 7.904 0.626 RESID 36 (I): N 119.880 119.880 122.227 -2.347 RESID 36 (I): HA 4.445 4.445 4.260 0.185 RESID 36 (I): C 173.590 173.590 174.441 -0.851 RESID 36 (I): CA 57.750 57.750 58.524 -0.774 RESID 36 (I): CB 40.580 40.580 38.209 2.371 RESID 36 (I): H 6.150 6.150 7.407 -1.257 RESID 37 (P): HA 4.634 4.634 4.480 0.154 RESID 37 (P): C 176.940 176.940 175.758 1.182 RESID 37 (P): CA 61.660 61.660 61.435 0.225 RESID 37 (P): CB 31.850 31.850 31.342 0.508 RESID 38 (P): HA 4.117 4.117 4.213 -0.096 RESID 38 (P): C 178.320 178.320 177.925 0.395 RESID 38 (P): CA 66.260 66.260 65.187 1.073 RESID 38 (P): CB 32.890 32.890 32.120 0.770 RESID 39 (D): N 113.380 113.380 117.673 -4.293 RESID 39 (D): HA 4.430 4.430 4.341 0.089 RESID 39 (D): C 177.090 177.090 177.172 -0.082 RESID 39 (D): CA 55.640 55.640 56.674 -1.034 RESID 39 (D): CB 39.540 39.540 40.440 -0.900 RESID 39 (D): H 8.550 8.550 8.352 0.198 RESID 40 (Q): N 116.780 116.780 116.752 0.028 RESID 40 (Q): HA 4.464 4.464 4.356 0.108 RESID 40 (Q): C 175.380 175.380 175.691 -0.311 RESID 40 (Q): CA 55.640 55.640 55.016 0.624 RESID 40 (Q): CB 30.140 30.140 28.296 1.844 RESID 40 (Q): H 7.820 7.820 8.266 -0.446 RESID 41 (Q): N 117.720 117.720 120.583 -2.863 RESID 41 (Q): HA 4.244 4.244 4.559 -0.315 RESID 41 (Q): C 176.300 176.300 175.283 1.017 RESID 41 (Q): CA 56.470 56.470 56.236 0.234 RESID 41 (Q): CB 31.650 31.650 28.925 2.725 RESID 41 (Q): H 7.480 7.480 7.308 0.172 RESID 42 (R): N 122.680 122.680 124.179 -1.499 RESID 42 (R): HA 4.500 4.500 4.588 -0.088 RESID 42 (R): C 174.050 174.050 174.652 -0.602 RESID 42 (R): CA 55.050 55.050 55.308 -0.258 RESID 42 (R): CB 31.750 31.750 32.611 -0.861 RESID 42 (R): H 8.530 8.530 8.559 -0.029 RESID 43 (L): N 124.040 124.040 124.517 -0.477 RESID 43 (L): C 175.290 175.290 175.600 -0.310 RESID 43 (L): CA 52.980 52.980 53.652 -0.672 RESID 43 (L): CB 45.790 45.790 44.035 1.755 RESID 43 (L): H 8.820 8.820 8.764 0.056 RESID 44 (I): N 121.920 121.920 121.417 0.503 RESID 44 (I): HA 4.992 4.992 5.194 -0.202 RESID 44 (I): C 176.060 176.060 174.329 1.731 RESID 44 (I): CA 58.980 58.980 60.259 -1.279 RESID 44 (I): CB 41.420 41.420 42.028 -0.608 RESID 44 (I): H 9.030 9.030 9.178 -0.148 RESID 45 (F): N 125.390 125.390 125.496 -0.106 RESID 45 (F): HA 5.045 5.045 4.910 0.135 RESID 45 (F): C 174.470 174.470 174.223 0.247 RESID 45 (F): CA 57.020 57.020 57.374 -0.354 RESID 45 (F): CB 43.760 43.760 43.119 0.641 RESID 45 (F): H 8.830 8.830 9.194 -0.364 RESID 46 (A): N 132.200 132.200 129.903 2.297 RESID 46 (A): HA 3.690 3.690 3.660 0.030 RESID 46 (A): C 177.290 177.290 177.824 -0.534 RESID 46 (A): CA 52.540 52.540 52.646 -0.106 RESID 46 (A): CB 16.570 16.570 16.465 0.105 RESID 46 (A): H 8.810 8.810 8.852 -0.042 RESID 47 (G): N 102.340 102.340 105.600 -3.260 RESID 47 (G): C 173.810 173.810 174.307 -0.497 RESID 47 (G): CA 45.350 45.350 45.010 0.340 RESID 47 (G): H 8.130 8.130 8.706 -0.576 RESID 48 (K): N 121.570 121.570 121.486 0.084 RESID 48 (K): HA 4.622 4.622 4.494 0.128 RESID 48 (K): C 174.700 174.700 175.564 -0.864 RESID 48 (K): CA 54.550 54.550 55.416 -0.866 RESID 48 (K): CB 34.530 34.530 33.646 0.884 RESID 48 (K): H 7.980 7.980 7.618 0.362 RESID 49 (Q): N 122.410 122.410 123.305 -0.895 RESID 49 (Q): HA 4.560 4.560 4.549 0.011 RESID 49 (Q): C 175.670 175.670 175.645 0.025 RESID 49 (Q): CA 55.740 55.740 55.945 -0.205 RESID 49 (Q): CB 29.000 29.000 29.654 -0.653 RESID 49 (Q): H 8.600 8.600 8.573 0.027 RESID 50 (L): N 125.520 125.520 127.669 -2.149 RESID 50 (L): HA 4.090 4.090 4.287 -0.197 RESID 50 (L): C 176.660 176.660 175.875 0.785 RESID 50 (L): CA 54.240 54.240 53.635 0.605 RESID 50 (L): CB 41.570 41.570 42.492 -0.922 RESID 50 (L): H 8.530 8.530 8.831 -0.301 RESID 51 (E): N 122.940 122.940 124.457 -1.517 RESID 51 (E): HA 4.488 4.488 4.460 0.028 RESID 51 (E): C 175.870 175.870 177.292 -1.422 RESID 51 (E): CA 55.960 55.960 55.562 0.398 RESID 51 (E): CB 31.570 31.570 31.522 0.048 RESID 51 (E): H 8.400 8.400 8.372 0.028 RESID 52 (D): N 120.030 120.030 127.919 -7.889 RESID 52 (D): HA 4.359 4.359 4.325 0.034 RESID 52 (D): C 177.330 177.330 177.594 -0.264 RESID 52 (D): CA 56.960 56.960 57.781 -0.821 RESID 52 (D): CB 40.850 40.850 40.603 0.247 RESID 52 (D): H 8.160 8.160 8.860 -0.700 RESID 53 (G): N 106.660 106.660 105.454 1.206 RESID 53 (G): C 174.870 174.870 174.079 0.791 RESID 53 (G): CA 45.170 45.170 45.024 0.146 RESID 53 (G): H 9.390 9.390 8.622 0.768 RESID 54 (R): N 119.050 119.050 120.031 -0.981 RESID 54 (R): HA 4.695 4.695 4.638 0.057 RESID 54 (R): C 175.350 175.350 175.098 0.252 RESID 54 (R): CA 54.390 54.390 54.203 0.187 RESID 54 (R): CB 32.650 32.650 34.128 -1.478 RESID 54 (R): H 7.460 7.460 7.351 0.109 RESID 55 (T): N 108.400 108.400 113.006 -4.606 RESID 55 (T): HA 5.240 5.240 4.890 0.350 RESID 55 (T): C 176.560 176.560 176.031 0.529 RESID 55 (T): CA 59.690 59.690 60.961 -1.271 RESID 55 (T): CB 72.260 72.260 70.127 2.132 RESID 55 (T): H 8.730 8.730 9.114 -0.384 RESID 56 (L): N 117.920 117.920 122.890 -4.970 RESID 56 (L): HA 4.060 4.060 3.971 0.089 RESID 56 (L): C 180.810 180.810 178.828 1.982 RESID 56 (L): CA 58.710 58.710 59.352 -0.642 RESID 56 (L): CB 40.370 40.370 41.375 -1.005 RESID 56 (L): H 8.140 8.140 8.836 -0.696 RESID 57 (S): N 113.330 113.330 113.563 -0.233 RESID 57 (S): HA 4.370 4.370 4.126 0.244 RESID 57 (S): C 178.310 178.310 176.274 2.036 RESID 57 (S): CA 61.080 61.080 61.941 -0.861 RESID 57 (S): CB 62.530 62.530 62.677 -0.147 RESID 57 (S): H 8.470 8.470 8.086 0.384 RESID 58 (D): N 124.190 124.190 120.818 3.372 RESID 58 (D): HA 4.296 4.296 4.344 -0.048 RESID 58 (D): C 177.400 177.400 176.825 0.575 RESID 58 (D): CA 57.180 57.180 56.468 0.712 RESID 58 (D): CB 40.100 40.100 40.512 -0.412 RESID 58 (D): H 7.930 7.930 7.591 0.339 RESID 59 (Y): N 115.510 115.510 114.620 0.890 RESID 59 (Y): HA 4.670 4.670 4.623 0.047 RESID 59 (Y): C 174.700 174.700 175.410 -0.710 RESID 59 (Y): CA 58.250 58.250 56.822 1.428 RESID 59 (Y): CB 40.070 40.070 38.305 1.765 RESID 59 (Y): H 7.250 7.250 7.221 0.029 RESID 60 (N): N 115.900 115.900 117.140 -1.240 RESID 60 (N): HA 4.355 4.355 4.374 -0.019 RESID 60 (N): C 174.340 174.340 174.542 -0.202 RESID 60 (N): CA 54.120 54.120 53.946 0.174 RESID 60 (N): CB 37.410 37.410 37.161 0.249 RESID 60 (N): H 8.150 8.150 7.543 0.607 RESID 61 (I): N 118.600 118.600 120.932 -2.332 RESID 61 (I): HA 3.393 3.393 3.939 -0.546 RESID 61 (I): C 174.610 174.610 174.796 -0.186 RESID 61 (I): CA 62.420 62.420 61.790 0.630 RESID 61 (I): CB 36.740 36.740 37.399 -0.659 RESID 61 (I): H 7.250 7.250 8.216 -0.966 RESID 62 (Q): N 124.740 124.740 125.444 -0.704 RESID 62 (Q): HA 4.506 4.506 4.695 -0.189 RESID 62 (Q): C 175.970 175.970 176.087 -0.117 RESID 62 (Q): CA 53.660 53.660 53.811 -0.151 RESID 62 (Q): CB 31.650 31.650 31.517 0.133 RESID 62 (Q): H 7.610 7.610 7.873 -0.263 RESID 63 (K): N 120.300 120.300 120.435 -0.135 RESID 63 (K): HA 4.001 4.001 3.975 0.026 RESID 63 (K): C 175.810 175.810 177.342 -1.532 RESID 63 (K): CA 57.790 57.790 57.944 -0.154 RESID 63 (K): CB 32.650 32.650 31.990 0.660 RESID 63 (K): H 8.490 8.490 8.763 -0.273 RESID 64 (E): N 113.950 113.950 120.257 -6.307 RESID 64 (E): HA 3.465 3.465 3.625 -0.160 RESID 64 (E): C 175.250 175.250 175.410 -0.160 RESID 64 (E): CA 57.890 57.890 57.568 0.322 RESID 64 (E): CB 25.900 25.900 28.892 -2.992 RESID 64 (E): H 9.280 9.280 9.092 0.188 RESID 65 (S): N 114.730 114.730 114.526 0.204 RESID 65 (S): HA 4.640 4.640 4.753 -0.113 RESID 65 (S): C 172.160 172.160 173.873 -1.713 RESID 65 (S): CA 60.890 60.890 59.306 1.584 RESID 65 (S): CB 64.910 64.910 65.025 -0.115 RESID 65 (S): H 7.670 7.670 7.310 0.360 RESID 66 (T): N 117.110 117.110 122.000 -4.890 RESID 66 (T): HA 5.270 5.270 5.396 -0.126 RESID 66 (T): C 173.950 173.950 174.612 -0.662 RESID 66 (T): CA 62.340 62.340 61.724 0.616 RESID 66 (T): CB 70.080 70.080 69.804 0.276 RESID 66 (T): H 8.730 8.730 8.593 0.137 RESID 67 (L): N 127.110 127.110 126.535 0.575 RESID 67 (L): HA 5.060 5.060 4.809 0.251 RESID 67 (L): C 175.770 175.770 175.700 0.070 RESID 67 (L): CA 53.900 53.900 53.968 -0.068 RESID 67 (L): CB 44.260 44.260 43.991 0.269 RESID 67 (L): H 9.410 9.410 8.948 0.462 RESID 68 (H): N 118.380 118.380 120.243 -1.863 RESID 68 (H): HA 5.240 5.240 5.484 -0.244 RESID 68 (H): C 173.150 173.150 173.274 -0.124 RESID 68 (H): CA 55.000 55.000 54.367 0.633 RESID 68 (H): CB 30.530 30.530 33.199 -2.668 RESID 68 (H): H 9.230 9.230 9.135 0.095 RESID 69 (L): N 124.460 124.460 128.433 -3.973 RESID 69 (L): HA 5.190 5.190 4.980 0.210 RESID 69 (L): C 175.270 175.270 173.759 1.511 RESID 69 (L): CA 53.890 53.890 53.183 0.707 RESID 69 (L): CB 44.380 44.380 44.752 -0.372 RESID 69 (L): H 8.340 8.340 8.767 -0.427 RESID 70 (V): N 126.940 126.940 127.195 -0.255 RESID 70 (V): HA 4.350 4.350 4.405 -0.055 RESID 70 (V): C 174.000 174.000 174.101 -0.101 RESID 70 (V): CA 60.800 60.800 61.622 -0.822 RESID 70 (V): CB 34.910 34.910 33.791 1.119 RESID 70 (V): H 9.200 9.200 8.714 0.486 RESID 71 (L): N 123.130 123.130 125.683 -2.553 RESID 71 (L): HA 5.060 5.060 5.313 -0.253 RESID 71 (L): C 177.830 177.830 175.581 2.249 RESID 71 (L): CA 53.940 53.940 52.938 1.002 RESID 71 (L): CB 42.850 42.850 45.995 -3.145 RESID 71 (L): H 8.120 8.120 8.246 -0.126 RESID 72 (R): N 123.490 123.490 120.249 3.241 RESID 72 (R): HA 4.301 4.301 4.522 -0.221 RESID 72 (R): C 175.350 175.350 174.352 0.998 RESID 72 (R): CA 55.610 55.610 55.316 0.294 RESID 72 (R): CB 31.350 31.350 30.830 0.520 RESID 72 (R): H 8.580 8.580 8.051 0.529 N HA C CA CB H RESID 3 (I): -3.167 -0.152 -0.742 0.270 0.410 -0.198 RESID 4 (F): -2.690 0.140 0.038 -0.248 -0.320 0.358 RESID 5 (V): -1.452 0.214 0.323 -0.896 0.245 0.058 RESID 6 (K): -2.353 -0.050 1.103 0.877 0.145 -0.272 RESID 7 (T): -1.854 0.156 0.241 0.314 -0.343 -0.279 RESID 8 (L): 2.566 -0.155 1.426 0.085 0.367 0.559 RESID 9 (T): -4.504 0.091 -0.266 -0.355 -0.045 0.091 RESID 10 (G): -2.229 ----- 0.349 0.313 ----- -0.248 RESID 11 (K): 0.319 -0.024 0.767 -0.169 -0.489 -0.481 RESID 12 (T): 0.539 0.105 0.295 0.143 0.088 0.357 RESID 13 (I): -1.803 0.137 0.262 -0.546 -0.140 0.358 RESID 14 (T): -1.999 -0.184 0.259 -0.329 -0.180 -0.015 RESID 15 (L): -0.888 -0.064 -0.067 -1.022 0.754 -0.036 RESID 16 (E): 1.758 -0.532 -0.349 -0.321 -2.662 -0.330 RESID 17 (V): 0.407 0.035 -0.420 -1.135 1.582 0.520 RESID 18 (E): -0.374 0.268 0.634 0.166 0.388 0.211 RESID 19 (P): ----- -0.192 -2.411 0.144 0.007 ----- RESID 20 (S): -9.239 -0.033 -0.023 -2.189 0.187 -1.350 RESID 21 (D): 1.206 -0.091 0.312 1.408 -0.904 0.404 RESID 22 (T): -2.855 -0.032 0.512 -0.671 -0.023 -0.923 RESID 23 (I): -1.630 -0.090 1.367 -1.123 -2.154 0.115 RESID 24 (E): -0.040 0.002 0.111 0.009 -1.127 1.544 RESID 25 (N): 2.763 0.054 0.305 0.084 -0.068 0.176 RESID 26 (V): -0.188 -0.111 0.480 0.551 -0.794 0.013 RESID 27 (K): -0.847 0.555 1.342 -0.238 1.414 0.191 RESID 28 (A): 1.127 0.192 1.034 -0.061 -0.567 -0.380 RESID 29 (K): 1.300 0.144 1.275 0.427 0.877 0.320 RESID 30 (I): 0.321 -0.154 0.691 1.044 -0.903 0.094 RESID 31 (Q): 2.823 -0.254 0.399 0.674 -0.817 0.595 RESID 32 (D): 0.007 -0.068 -0.836 0.513 -0.367 0.087 RESID 33 (K): -2.701 0.038 0.025 -0.223 0.518 -0.479 RESID 34 (E): -0.861 0.105 1.449 -0.441 1.151 0.576 RESID 35 (G): 0.051 ----- -0.743 -0.006 ----- 0.626 RESID 36 (I): -2.347 0.185 -0.851 -0.774 2.371 -1.257 RESID 37 (P): ----- 0.154 1.182 0.225 0.508 ----- RESID 38 (P): ----- -0.096 0.395 1.073 0.770 ----- RESID 39 (D): -4.293 0.089 -0.082 -1.034 -0.900 0.198 RESID 40 (Q): 0.028 0.108 -0.311 0.624 1.844 -0.446 RESID 41 (Q): -2.863 -0.315 1.017 0.234 2.725 0.172 RESID 42 (R): -1.499 -0.088 -0.602 -0.258 -0.861 -0.029 RESID 43 (L): -0.477 ----- -0.310 -0.672 1.755 0.056 RESID 44 (I): 0.503 -0.202 1.731 -1.279 -0.608 -0.148 RESID 45 (F): -0.106 0.135 0.247 -0.354 0.641 -0.364 RESID 46 (A): 2.297 0.030 -0.534 -0.106 0.105 -0.042 RESID 47 (G): -3.260 ----- -0.497 0.340 ----- -0.576 RESID 48 (K): 0.084 0.128 -0.864 -0.866 0.884 0.362 RESID 49 (Q): -0.895 0.011 0.025 -0.205 -0.653 0.027 RESID 50 (L): -2.149 -0.197 0.785 0.605 -0.922 -0.301 RESID 51 (E): -1.517 0.028 -1.422 0.398 0.048 0.028 RESID 52 (D): -7.889 0.034 -0.264 -0.821 0.247 -0.700 RESID 53 (G): 1.206 ----- 0.791 0.146 ----- 0.768 RESID 54 (R): -0.981 0.057 0.252 0.187 -1.478 0.109 RESID 55 (T): -4.606 0.350 0.529 -1.271 2.132 -0.384 RESID 56 (L): -4.970 0.089 1.982 -0.642 -1.005 -0.696 RESID 57 (S): -0.233 0.244 2.036 -0.861 -0.147 0.384 RESID 58 (D): 3.372 -0.048 0.575 0.712 -0.412 0.339 RESID 59 (Y): 0.890 0.047 -0.710 1.428 1.765 0.029 RESID 60 (N): -1.240 -0.019 -0.202 0.174 0.249 0.607 RESID 61 (I): -2.332 -0.546 -0.186 0.630 -0.659 -0.966 RESID 62 (Q): -0.704 -0.189 -0.117 -0.151 0.133 -0.263 RESID 63 (K): -0.135 0.026 -1.532 -0.154 0.660 -0.273 RESID 64 (E): -6.307 -0.160 -0.160 0.322 -2.992 0.188 RESID 65 (S): 0.204 -0.113 -1.713 1.584 -0.115 0.360 RESID 66 (T): -4.890 -0.126 -0.662 0.616 0.276 0.137 RESID 67 (L): 0.575 0.251 0.070 -0.068 0.269 0.462 RESID 68 (H): -1.863 -0.244 -0.124 0.633 -2.668 0.095 RESID 69 (L): -3.973 0.210 1.511 0.707 -0.372 -0.427 RESID 70 (V): -0.255 -0.055 -0.101 -0.822 1.119 0.486 RESID 71 (L): -2.553 -0.253 2.249 1.002 -3.145 -0.126 RESID 72 (R): 3.241 -0.221 0.998 0.294 0.520 0.529 DATA CS_STAT_INFO N RMS: 2.685 ppm Count: 68 Average Difference: 1.095 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 74 Average Difference: -0.025 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 71 Average Difference: -0.218 +/- 0.891 ppm DATA CS_STAT_INFO CA RMS: 0.706 ppm Count: 71 Average Difference: 0.014 +/- 0.711 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 67 Average Difference: 0.026 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 68 Average Difference: -0.017 +/- 0.487 ppm ############################################################################ For conformer 231: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 124.728 -1.508 RESID 2 (Q): HA 5.249 5.249 5.386 -0.137 RESID 2 (Q): C 175.920 175.920 175.103 0.817 RESID 2 (Q): CA 55.080 55.080 54.965 0.115 RESID 2 (Q): CB 30.760 30.760 30.419 0.341 RESID 2 (Q): H 8.900 8.900 8.440 0.460 RESID 3 (I): N 115.340 115.340 118.919 -3.579 RESID 3 (I): HA 4.213 4.213 4.947 -0.734 RESID 3 (I): C 172.450 172.450 173.869 -1.419 RESID 3 (I): CA 59.570 59.570 58.768 0.802 RESID 3 (I): CB 42.210 42.210 41.908 0.302 RESID 3 (I): H 8.320 8.320 8.691 -0.371 RESID 4 (F): N 118.110 118.110 119.510 -1.400 RESID 4 (F): HA 5.630 5.630 5.440 0.190 RESID 4 (F): C 175.320 175.320 175.195 0.125 RESID 4 (F): CA 55.210 55.210 56.103 -0.893 RESID 4 (F): CB 41.480 41.480 42.233 -0.753 RESID 4 (F): H 8.610 8.610 8.865 -0.255 RESID 5 (V): N 121.000 121.000 122.803 -1.803 RESID 5 (V): HA 4.725 4.725 4.635 0.090 RESID 5 (V): C 174.870 174.870 174.400 0.470 RESID 5 (V): CA 60.620 60.620 61.444 -0.824 RESID 5 (V): CB 34.230 34.230 33.499 0.731 RESID 5 (V): H 9.300 9.300 9.330 -0.030 RESID 6 (K): N 127.520 127.520 129.726 -2.206 RESID 6 (K): HA 5.367 5.367 4.782 0.585 RESID 6 (K): C 177.140 177.140 175.863 1.277 RESID 6 (K): CA 54.520 54.520 54.708 -0.188 RESID 6 (K): CB 35.050 35.050 34.072 0.978 RESID 6 (K): H 8.820 8.820 9.232 -0.412 RESID 7 (T): N 115.400 115.400 122.763 -7.363 RESID 7 (T): HA 4.970 4.970 4.900 0.070 RESID 7 (T): C 176.910 176.910 174.712 2.198 RESID 7 (T): CA 60.470 60.470 62.052 -1.582 RESID 7 (T): CB 70.630 70.630 70.125 0.505 RESID 7 (T): H 8.730 8.730 9.251 -0.521 RESID 8 (L): N 121.330 121.330 124.851 -3.521 RESID 8 (L): HA 4.310 4.310 4.525 -0.215 RESID 8 (L): C 178.800 178.800 176.615 2.185 RESID 8 (L): CA 57.580 57.580 55.602 1.978 RESID 8 (L): CB 41.970 41.970 42.389 -0.419 RESID 8 (L): H 9.100 9.100 8.773 0.327 RESID 9 (T): N 105.590 105.590 109.676 -4.086 RESID 9 (T): HA 4.428 4.428 4.411 0.017 RESID 9 (T): C 175.520 175.520 175.715 -0.195 RESID 9 (T): CA 61.400 61.400 61.383 0.017 RESID 9 (T): CB 69.140 69.140 68.534 0.606 RESID 9 (T): H 7.630 7.630 7.735 -0.105 RESID 10 (G): N 108.890 108.890 111.278 -2.388 RESID 10 (G): C 174.070 174.070 173.683 0.387 RESID 10 (G): CA 45.460 45.460 45.165 0.295 RESID 10 (G): H 7.810 7.810 7.875 -0.065 RESID 11 (K): N 121.600 121.600 120.960 0.640 RESID 11 (K): HA 4.361 4.361 4.564 -0.203 RESID 11 (K): C 175.940 175.940 175.500 0.440 RESID 11 (K): CA 56.280 56.280 55.497 0.783 RESID 11 (K): CB 33.200 33.200 33.971 -0.770 RESID 11 (K): H 7.280 7.280 7.774 -0.494 RESID 12 (T): N 120.440 120.440 117.433 3.007 RESID 12 (T): HA 5.046 5.046 5.464 -0.418 RESID 12 (T): C 174.320 174.320 173.626 0.694 RESID 12 (T): CA 62.390 62.390 61.056 1.334 RESID 12 (T): CB 69.910 69.910 70.995 -1.085 RESID 12 (T): H 8.650 8.650 8.350 0.300 RESID 13 (I): N 127.110 127.110 124.057 3.053 RESID 13 (I): HA 4.544 4.544 4.670 -0.126 RESID 13 (I): C 175.220 175.220 174.942 0.278 RESID 13 (I): CA 59.980 59.980 59.514 0.466 RESID 13 (I): CB 40.950 40.950 42.332 -1.382 RESID 13 (I): H 9.450 9.450 9.199 0.251 RESID 14 (T): N 121.520 121.520 117.393 4.127 RESID 14 (T): HA 4.964 4.964 5.016 -0.052 RESID 14 (T): C 173.790 173.790 173.918 -0.128 RESID 14 (T): CA 61.940 61.940 60.130 1.810 RESID 14 (T): CB 69.650 69.650 70.117 -0.467 RESID 14 (T): H 8.710 8.710 8.226 0.484 RESID 15 (L): N 124.800 124.800 126.656 -1.856 RESID 15 (L): HA 4.780 4.780 4.659 0.121 RESID 15 (L): C 174.670 174.670 175.015 -0.345 RESID 15 (L): CA 52.830 52.830 53.927 -1.097 RESID 15 (L): CB 47.070 47.070 45.717 1.353 RESID 15 (L): H 8.710 8.710 8.933 -0.223 RESID 16 (E): N 122.160 122.160 122.777 -0.617 RESID 16 (E): HA 4.917 4.917 5.102 -0.185 RESID 16 (E): C 175.860 175.860 175.309 0.551 RESID 16 (E): CA 54.820 54.820 55.229 -0.409 RESID 16 (E): CB 29.450 29.450 30.875 -1.425 RESID 16 (E): H 8.140 8.140 8.516 -0.376 RESID 17 (V): N 117.210 117.210 120.440 -3.230 RESID 17 (V): HA 4.714 4.714 4.629 0.085 RESID 17 (V): C 174.160 174.160 174.222 -0.062 RESID 17 (V): CA 58.430 58.430 60.124 -1.694 RESID 17 (V): CB 36.400 36.400 35.630 0.770 RESID 17 (V): H 8.900 8.900 8.591 0.309 RESID 18 (E): N 118.990 118.990 120.018 -1.028 RESID 18 (E): HA 5.079 5.079 4.857 0.222 RESID 18 (E): C 176.160 176.160 175.440 0.720 RESID 18 (E): CA 52.720 52.720 52.648 0.072 RESID 18 (E): CB 30.310 30.310 31.240 -0.930 RESID 18 (E): H 8.640 8.640 9.259 -0.619 RESID 19 (P): HA 4.141 4.141 4.306 -0.165 RESID 19 (P): C 175.310 175.310 177.562 -2.252 RESID 19 (P): CA 65.470 65.470 65.199 0.271 RESID 19 (P): CB 31.950 31.950 31.837 0.113 RESID 20 (S): N 103.400 103.400 112.942 -9.542 RESID 20 (S): HA 4.370 4.370 4.313 0.057 RESID 20 (S): C 174.660 174.660 174.933 -0.273 RESID 20 (S): CA 57.400 57.400 58.853 -1.453 RESID 20 (S): CB 63.370 63.370 62.956 0.414 RESID 20 (S): H 7.040 7.040 8.264 -1.224 RESID 21 (D): N 123.480 123.480 124.992 -1.512 RESID 21 (D): HA 4.695 4.695 4.734 -0.039 RESID 21 (D): C 176.360 176.360 175.922 0.438 RESID 21 (D): CA 55.700 55.700 55.308 0.392 RESID 21 (D): CB 40.800 40.800 41.604 -0.804 RESID 21 (D): H 8.030 8.030 7.956 0.074 RESID 22 (T): N 108.800 108.800 111.455 -2.655 RESID 22 (T): HA 4.920 4.920 4.955 -0.035 RESID 22 (T): C 176.750 176.750 176.280 0.470 RESID 22 (T): CA 59.690 59.690 60.876 -1.186 RESID 22 (T): CB 71.200 71.200 70.675 0.525 RESID 22 (T): H 7.900 7.900 8.233 -0.333 RESID 23 (I): N 121.190 121.190 121.455 -0.265 RESID 23 (I): HA 3.657 3.657 3.803 -0.146 RESID 23 (I): C 179.040 179.040 177.569 1.471 RESID 23 (I): CA 62.260 62.260 62.665 -0.405 RESID 23 (I): CB 34.350 34.350 36.200 -1.850 RESID 23 (I): H 8.560 8.560 8.718 -0.158 RESID 24 (E): N 120.830 120.830 121.782 -0.952 RESID 24 (E): HA 3.917 3.917 3.849 0.068 RESID 24 (E): C 178.640 178.640 178.450 0.190 RESID 24 (E): CA 60.220 60.220 60.336 -0.116 RESID 24 (E): CB 28.280 28.280 29.426 -1.146 RESID 24 (E): H 9.760 9.760 8.248 1.512 RESID 25 (N): N 120.570 120.570 117.902 2.668 RESID 25 (N): HA 4.525 4.525 4.442 0.083 RESID 25 (N): C 178.380 178.380 178.131 0.249 RESID 25 (N): CA 56.060 56.060 56.084 -0.024 RESID 25 (N): CB 38.450 38.450 38.470 -0.020 RESID 25 (N): H 7.920 7.920 7.708 0.212 RESID 26 (V): N 121.710 121.710 120.876 0.834 RESID 26 (V): HA 3.397 3.397 3.562 -0.165 RESID 26 (V): C 177.950 177.950 177.438 0.512 RESID 26 (V): CA 67.660 67.660 66.999 0.661 RESID 26 (V): CB 30.840 30.840 31.785 -0.945 RESID 26 (V): H 8.070 8.070 7.880 0.190 RESID 27 (K): N 118.860 118.860 120.486 -1.626 RESID 27 (K): HA 4.580 4.580 4.020 0.560 RESID 27 (K): C 180.550 180.550 179.160 1.390 RESID 27 (K): CA 59.250 59.250 59.904 -0.654 RESID 27 (K): CB 33.730 33.730 32.123 1.607 RESID 27 (K): H 8.560 8.560 8.195 0.365 RESID 28 (A): N 123.440 123.440 120.459 2.981 RESID 28 (A): HA 4.160 4.160 4.059 0.101 RESID 28 (A): C 180.300 180.300 179.422 0.878 RESID 28 (A): CA 55.370 55.370 55.202 0.168 RESID 28 (A): CB 17.710 17.710 18.346 -0.636 RESID 28 (A): H 8.060 8.060 8.457 -0.397 RESID 29 (K): N 119.940 119.940 118.637 1.303 RESID 29 (K): HA 4.207 4.207 4.187 0.020 RESID 29 (K): C 180.320 180.320 179.127 1.193 RESID 29 (K): CA 59.650 59.650 57.743 1.907 RESID 29 (K): CB 33.290 33.290 32.207 1.083 RESID 29 (K): H 7.850 7.850 7.623 0.227 RESID 30 (I): N 121.080 121.080 121.872 -0.792 RESID 30 (I): HA 3.507 3.507 3.591 -0.084 RESID 30 (I): C 178.310 178.310 177.488 0.822 RESID 30 (I): CA 66.150 66.150 65.564 0.586 RESID 30 (I): CB 36.800 36.800 37.855 -1.056 RESID 30 (I): H 8.280 8.280 8.510 -0.230 RESID 31 (Q): N 123.490 123.490 120.700 2.790 RESID 31 (Q): HA 3.829 3.829 3.903 -0.074 RESID 31 (Q): C 178.890 178.890 178.242 0.648 RESID 31 (Q): CA 60.000 60.000 59.243 0.757 RESID 31 (Q): CB 27.720 27.720 28.570 -0.850 RESID 31 (Q): H 8.580 8.580 8.437 0.143 RESID 32 (D): N 119.360 119.360 119.933 -0.573 RESID 32 (D): HA 4.354 4.354 4.389 -0.035 RESID 32 (D): C 177.250 177.250 177.929 -0.679 RESID 32 (D): CA 57.190 57.190 57.105 0.085 RESID 32 (D): CB 40.580 40.580 40.734 -0.154 RESID 32 (D): H 8.010 8.010 8.347 -0.337 RESID 33 (K): N 115.130 115.130 117.981 -2.851 RESID 33 (K): HA 4.337 4.337 4.238 0.099 RESID 33 (K): C 177.870 177.870 178.017 -0.147 RESID 33 (K): CA 58.050 58.050 58.103 -0.053 RESID 33 (K): CB 34.170 34.170 32.896 1.274 RESID 33 (K): H 7.430 7.430 7.494 -0.064 RESID 34 (E): N 113.870 113.870 115.030 -1.160 RESID 34 (E): HA 4.625 4.625 4.452 0.173 RESID 34 (E): C 177.840 177.840 177.440 0.400 RESID 34 (E): CA 55.170 55.170 56.327 -1.157 RESID 34 (E): CB 32.660 32.660 32.014 0.646 RESID 34 (E): H 8.740 8.740 8.054 0.686 RESID 35 (G): N 108.650 108.650 109.341 -0.691 RESID 35 (G): C 173.960 173.960 174.090 -0.130 RESID 35 (G): CA 46.080 46.080 45.940 0.140 RESID 35 (G): H 8.530 8.530 8.380 0.150 RESID 36 (I): N 119.880 119.880 121.741 -1.861 RESID 36 (I): HA 4.445 4.445 4.362 0.083 RESID 36 (I): C 173.590 173.590 174.174 -0.584 RESID 36 (I): CA 57.750 57.750 57.561 0.189 RESID 36 (I): CB 40.580 40.580 38.878 1.702 RESID 36 (I): H 6.150 6.150 7.430 -1.280 RESID 37 (P): HA 4.634 4.634 4.621 0.013 RESID 37 (P): C 176.940 176.940 176.114 0.826 RESID 37 (P): CA 61.660 61.660 61.553 0.107 RESID 37 (P): CB 31.850 31.850 30.861 0.989 RESID 38 (P): HA 4.117 4.117 4.216 -0.099 RESID 38 (P): C 178.320 178.320 178.734 -0.414 RESID 38 (P): CA 66.260 66.260 65.616 0.644 RESID 38 (P): CB 32.890 32.890 31.812 1.078 RESID 39 (D): N 113.380 113.380 117.610 -4.230 RESID 39 (D): HA 4.430 4.430 4.350 0.080 RESID 39 (D): C 177.090 177.090 177.734 -0.644 RESID 39 (D): CA 55.640 55.640 57.039 -1.399 RESID 39 (D): CB 39.540 39.540 40.589 -1.049 RESID 39 (D): H 8.550 8.550 8.627 -0.077 RESID 40 (Q): N 116.780 116.780 115.895 0.885 RESID 40 (Q): HA 4.464 4.464 4.144 0.320 RESID 40 (Q): C 175.380 175.380 175.976 -0.596 RESID 40 (Q): CA 55.640 55.640 57.060 -1.420 RESID 40 (Q): CB 30.140 30.140 29.532 0.608 RESID 40 (Q): H 7.820 7.820 7.793 0.027 RESID 41 (Q): N 117.720 117.720 117.718 0.002 RESID 41 (Q): HA 4.244 4.244 4.760 -0.516 RESID 41 (Q): C 176.300 176.300 175.553 0.747 RESID 41 (Q): CA 56.470 56.470 55.309 1.161 RESID 41 (Q): CB 31.650 31.650 30.075 1.575 RESID 41 (Q): H 7.480 7.480 7.274 0.206 RESID 42 (R): N 122.680 122.680 125.608 -2.928 RESID 42 (R): HA 4.500 4.500 4.677 -0.177 RESID 42 (R): C 174.050 174.050 174.191 -0.141 RESID 42 (R): CA 55.050 55.050 53.891 1.159 RESID 42 (R): CB 31.750 31.750 31.981 -0.231 RESID 42 (R): H 8.530 8.530 9.014 -0.484 RESID 43 (L): N 124.040 124.040 127.339 -3.299 RESID 43 (L): C 175.290 175.290 176.074 -0.784 RESID 43 (L): CA 52.980 52.980 54.770 -1.790 RESID 43 (L): CB 45.790 45.790 42.927 2.863 RESID 43 (L): H 8.820 8.820 8.776 0.044 RESID 44 (I): N 121.920 121.920 122.562 -0.642 RESID 44 (I): HA 4.992 4.992 5.004 -0.012 RESID 44 (I): C 176.060 176.060 174.278 1.782 RESID 44 (I): CA 58.980 58.980 60.419 -1.439 RESID 44 (I): CB 41.420 41.420 41.879 -0.459 RESID 44 (I): H 9.030 9.030 9.193 -0.163 RESID 45 (F): N 125.390 125.390 125.071 0.319 RESID 45 (F): HA 5.045 5.045 5.072 -0.027 RESID 45 (F): C 174.470 174.470 174.367 0.103 RESID 45 (F): CA 57.020 57.020 56.932 0.088 RESID 45 (F): CB 43.760 43.760 43.162 0.598 RESID 45 (F): H 8.830 8.830 8.941 -0.111 RESID 46 (A): N 132.200 132.200 129.849 2.351 RESID 46 (A): HA 3.690 3.690 3.676 0.014 RESID 46 (A): C 177.290 177.290 177.628 -0.338 RESID 46 (A): CA 52.540 52.540 53.006 -0.466 RESID 46 (A): CB 16.570 16.570 16.649 -0.079 RESID 46 (A): H 8.810 8.810 8.932 -0.122 RESID 47 (G): N 102.340 102.340 103.348 -1.008 RESID 47 (G): C 173.810 173.810 174.847 -1.037 RESID 47 (G): CA 45.350 45.350 45.249 0.100 RESID 47 (G): H 8.130 8.130 8.514 -0.384 RESID 48 (K): N 121.570 121.570 121.877 -0.307 RESID 48 (K): HA 4.622 4.622 4.478 0.144 RESID 48 (K): C 174.700 174.700 175.990 -1.290 RESID 48 (K): CA 54.550 54.550 55.528 -0.978 RESID 48 (K): CB 34.530 34.530 33.539 0.991 RESID 48 (K): H 7.980 7.980 7.878 0.102 RESID 49 (Q): N 122.410 122.410 122.071 0.339 RESID 49 (Q): HA 4.560 4.560 4.473 0.087 RESID 49 (Q): C 175.670 175.670 175.976 -0.306 RESID 49 (Q): CA 55.740 55.740 56.212 -0.472 RESID 49 (Q): CB 29.000 29.000 29.337 -0.337 RESID 49 (Q): H 8.600 8.600 8.550 0.050 RESID 50 (L): N 125.520 125.520 126.350 -0.830 RESID 50 (L): HA 4.090 4.090 3.996 0.094 RESID 50 (L): C 176.660 176.660 175.778 0.882 RESID 50 (L): CA 54.240 54.240 53.940 0.300 RESID 50 (L): CB 41.570 41.570 42.221 -0.651 RESID 50 (L): H 8.530 8.530 8.591 -0.062 RESID 51 (E): N 122.940 122.940 123.742 -0.802 RESID 51 (E): HA 4.488 4.488 4.567 -0.079 RESID 51 (E): C 175.870 175.870 176.622 -0.752 RESID 51 (E): CA 55.960 55.960 54.839 1.121 RESID 51 (E): CB 31.570 31.570 32.724 -1.153 RESID 51 (E): H 8.400 8.400 8.040 0.360 RESID 52 (D): N 120.030 120.030 126.694 -6.664 RESID 52 (D): HA 4.359 4.359 4.406 -0.047 RESID 52 (D): C 177.330 177.330 177.548 -0.218 RESID 52 (D): CA 56.960 56.960 57.564 -0.604 RESID 52 (D): CB 40.850 40.850 40.708 0.142 RESID 52 (D): H 8.160 8.160 8.785 -0.625 RESID 53 (G): N 106.660 106.660 104.803 1.857 RESID 53 (G): C 174.870 174.870 173.984 0.886 RESID 53 (G): CA 45.170 45.170 45.243 -0.073 RESID 53 (G): H 9.390 9.390 8.540 0.850 RESID 54 (R): N 119.050 119.050 118.400 0.650 RESID 54 (R): HA 4.695 4.695 4.598 0.097 RESID 54 (R): C 175.350 175.350 175.538 -0.188 RESID 54 (R): CA 54.390 54.390 54.335 0.055 RESID 54 (R): CB 32.650 32.650 33.602 -0.952 RESID 54 (R): H 7.460 7.460 7.600 -0.140 RESID 55 (T): N 108.400 108.400 112.191 -3.791 RESID 55 (T): HA 5.240 5.240 5.099 0.141 RESID 55 (T): C 176.560 176.560 176.256 0.304 RESID 55 (T): CA 59.690 59.690 60.581 -0.891 RESID 55 (T): CB 72.260 72.260 70.424 1.836 RESID 55 (T): H 8.730 8.730 8.852 -0.122 RESID 56 (L): N 117.920 117.920 122.353 -4.433 RESID 56 (L): HA 4.060 4.060 3.967 0.093 RESID 56 (L): C 180.810 180.810 178.915 1.895 RESID 56 (L): CA 58.710 58.710 59.024 -0.314 RESID 56 (L): CB 40.370 40.370 41.535 -1.165 RESID 56 (L): H 8.140 8.140 8.591 -0.451 RESID 57 (S): N 113.330 113.330 113.948 -0.618 RESID 57 (S): HA 4.370 4.370 4.195 0.175 RESID 57 (S): C 178.310 178.310 175.602 2.708 RESID 57 (S): CA 61.080 61.080 61.817 -0.737 RESID 57 (S): CB 62.530 62.530 62.833 -0.303 RESID 57 (S): H 8.470 8.470 8.319 0.151 RESID 58 (D): N 124.190 124.190 119.738 4.452 RESID 58 (D): HA 4.296 4.296 4.424 -0.128 RESID 58 (D): C 177.400 177.400 177.331 0.069 RESID 58 (D): CA 57.180 57.180 56.359 0.821 RESID 58 (D): CB 40.100 40.100 40.968 -0.868 RESID 58 (D): H 7.930 7.930 7.524 0.406 RESID 59 (Y): N 115.510 115.510 116.363 -0.853 RESID 59 (Y): HA 4.670 4.670 4.608 0.062 RESID 59 (Y): C 174.700 174.700 175.407 -0.707 RESID 59 (Y): CA 58.250 58.250 57.638 0.612 RESID 59 (Y): CB 40.070 40.070 38.476 1.594 RESID 59 (Y): H 7.250 7.250 7.464 -0.214 RESID 60 (N): N 115.900 115.900 117.927 -2.027 RESID 60 (N): HA 4.355 4.355 4.376 -0.021 RESID 60 (N): C 174.340 174.340 174.811 -0.471 RESID 60 (N): CA 54.120 54.120 54.009 0.111 RESID 60 (N): CB 37.410 37.410 37.226 0.184 RESID 60 (N): H 8.150 8.150 7.852 0.298 RESID 61 (I): N 118.600 118.600 120.850 -2.250 RESID 61 (I): HA 3.393 3.393 3.546 -0.153 RESID 61 (I): C 174.610 174.610 174.962 -0.352 RESID 61 (I): CA 62.420 62.420 62.312 0.108 RESID 61 (I): CB 36.740 36.740 37.768 -1.028 RESID 61 (I): H 7.250 7.250 8.017 -0.767 RESID 62 (Q): N 124.740 124.740 123.952 0.788 RESID 62 (Q): HA 4.506 4.506 4.713 -0.207 RESID 62 (Q): C 175.970 175.970 175.415 0.555 RESID 62 (Q): CA 53.660 53.660 53.450 0.210 RESID 62 (Q): CB 31.650 31.650 32.753 -1.103 RESID 62 (Q): H 7.610 7.610 7.931 -0.321 RESID 63 (K): N 120.300 120.300 122.988 -2.688 RESID 63 (K): HA 4.001 4.001 4.115 -0.114 RESID 63 (K): C 175.810 175.810 177.195 -1.385 RESID 63 (K): CA 57.790 57.790 58.278 -0.487 RESID 63 (K): CB 32.650 32.650 32.297 0.353 RESID 63 (K): H 8.490 8.490 8.781 -0.291 RESID 64 (E): N 113.950 113.950 122.587 -8.637 RESID 64 (E): HA 3.465 3.465 4.094 -0.629 RESID 64 (E): C 175.250 175.250 176.275 -1.025 RESID 64 (E): CA 57.890 57.890 57.839 0.051 RESID 64 (E): CB 25.900 25.900 28.248 -2.348 RESID 64 (E): H 9.280 9.280 8.839 0.441 RESID 65 (S): N 114.730 114.730 115.257 -0.527 RESID 65 (S): HA 4.640 4.640 4.701 -0.061 RESID 65 (S): C 172.160 172.160 174.120 -1.960 RESID 65 (S): CA 60.890 60.890 59.265 1.625 RESID 65 (S): CB 64.910 64.910 64.932 -0.022 RESID 65 (S): H 7.670 7.670 7.688 -0.018 RESID 66 (T): N 117.110 117.110 120.576 -3.466 RESID 66 (T): HA 5.270 5.270 5.259 0.011 RESID 66 (T): C 173.950 173.950 174.438 -0.488 RESID 66 (T): CA 62.340 62.340 62.320 0.020 RESID 66 (T): CB 70.080 70.080 69.959 0.121 RESID 66 (T): H 8.730 8.730 8.597 0.133 RESID 67 (L): N 127.110 127.110 126.830 0.280 RESID 67 (L): HA 5.060 5.060 4.847 0.213 RESID 67 (L): C 175.770 175.770 175.468 0.302 RESID 67 (L): CA 53.900 53.900 54.182 -0.282 RESID 67 (L): CB 44.260 44.260 44.278 -0.018 RESID 67 (L): H 9.410 9.410 9.146 0.264 RESID 68 (H): N 118.380 118.380 120.779 -2.399 RESID 68 (H): HA 5.240 5.240 5.251 -0.011 RESID 68 (H): C 173.150 173.150 174.107 -0.957 RESID 68 (H): CA 55.000 55.000 55.421 -0.421 RESID 68 (H): CB 30.530 30.530 31.369 -0.839 RESID 68 (H): H 9.230 9.230 9.294 -0.064 RESID 69 (L): N 124.460 124.460 125.823 -1.363 RESID 69 (L): HA 5.190 5.190 5.155 0.035 RESID 69 (L): C 175.270 175.270 174.574 0.696 RESID 69 (L): CA 53.890 53.890 53.540 0.350 RESID 69 (L): CB 44.380 44.380 45.741 -1.361 RESID 69 (L): H 8.340 8.340 8.136 0.204 RESID 70 (V): N 126.940 126.940 124.689 2.251 RESID 70 (V): HA 4.350 4.350 4.548 -0.198 RESID 70 (V): C 174.000 174.000 174.483 -0.483 RESID 70 (V): CA 60.800 60.800 60.951 -0.151 RESID 70 (V): CB 34.910 34.910 35.061 -0.151 RESID 70 (V): H 9.200 9.200 9.068 0.132 RESID 71 (L): N 123.130 123.130 123.668 -0.538 RESID 71 (L): HA 5.060 5.060 5.168 -0.108 RESID 71 (L): C 177.830 177.830 176.250 1.580 RESID 71 (L): CA 53.940 53.940 53.297 0.643 RESID 71 (L): CB 42.850 42.850 45.051 -2.201 RESID 71 (L): H 8.120 8.120 8.512 -0.392 RESID 72 (R): N 123.490 123.490 121.276 2.214 RESID 72 (R): HA 4.301 4.301 4.631 -0.330 RESID 72 (R): C 175.350 175.350 174.971 0.379 RESID 72 (R): CA 55.610 55.610 54.901 0.709 RESID 72 (R): CB 31.350 31.350 32.564 -1.214 RESID 72 (R): H 8.580 8.580 8.091 0.489 N HA C CA CB H RESID 3 (I): -3.579 -0.734 -1.419 0.802 0.302 -0.371 RESID 4 (F): -1.400 0.190 0.125 -0.893 -0.753 -0.255 RESID 5 (V): -1.803 0.090 0.470 -0.824 0.731 -0.030 RESID 6 (K): -2.206 0.585 1.277 -0.188 0.978 -0.412 RESID 7 (T): -7.363 0.070 2.198 -1.582 0.505 -0.521 RESID 8 (L): -3.521 -0.215 2.185 1.978 -0.419 0.327 RESID 9 (T): -4.086 0.017 -0.195 0.017 0.606 -0.105 RESID 10 (G): -2.388 ----- 0.387 0.295 ----- -0.065 RESID 11 (K): 0.640 -0.203 0.440 0.783 -0.770 -0.494 RESID 12 (T): 3.007 -0.418 0.694 1.334 -1.085 0.300 RESID 13 (I): 3.053 -0.126 0.278 0.466 -1.382 0.251 RESID 14 (T): 4.127 -0.052 -0.128 1.810 -0.467 0.484 RESID 15 (L): -1.856 0.121 -0.345 -1.097 1.353 -0.223 RESID 16 (E): -0.617 -0.185 0.551 -0.409 -1.425 -0.376 RESID 17 (V): -3.230 0.085 -0.062 -1.694 0.770 0.309 RESID 18 (E): -1.028 0.222 0.720 0.072 -0.930 -0.619 RESID 19 (P): ----- -0.165 -2.252 0.271 0.113 ----- RESID 20 (S): -9.542 0.057 -0.273 -1.453 0.414 -1.224 RESID 21 (D): -1.512 -0.039 0.438 0.392 -0.804 0.074 RESID 22 (T): -2.655 -0.035 0.470 -1.186 0.525 -0.333 RESID 23 (I): -0.265 -0.146 1.471 -0.405 -1.850 -0.158 RESID 24 (E): -0.952 0.068 0.190 -0.116 -1.146 1.512 RESID 25 (N): 2.668 0.083 0.249 -0.024 -0.020 0.212 RESID 26 (V): 0.834 -0.165 0.512 0.661 -0.945 0.190 RESID 27 (K): -1.626 0.560 1.390 -0.654 1.607 0.365 RESID 28 (A): 2.981 0.101 0.878 0.168 -0.636 -0.397 RESID 29 (K): 1.303 0.020 1.193 1.907 1.083 0.227 RESID 30 (I): -0.792 -0.084 0.822 0.586 -1.056 -0.230 RESID 31 (Q): 2.790 -0.074 0.648 0.757 -0.850 0.143 RESID 32 (D): -0.573 -0.035 -0.679 0.085 -0.154 -0.337 RESID 33 (K): -2.851 0.099 -0.147 -0.053 1.274 -0.064 RESID 34 (E): -1.160 0.173 0.400 -1.157 0.646 0.686 RESID 35 (G): -0.691 ----- -0.130 0.140 ----- 0.150 RESID 36 (I): -1.861 0.083 -0.584 0.189 1.702 -1.280 RESID 37 (P): ----- 0.013 0.826 0.107 0.989 ----- RESID 38 (P): ----- -0.099 -0.414 0.644 1.078 ----- RESID 39 (D): -4.230 0.080 -0.644 -1.399 -1.049 -0.077 RESID 40 (Q): 0.885 0.320 -0.596 -1.420 0.608 0.027 RESID 41 (Q): 0.002 -0.516 0.747 1.161 1.575 0.206 RESID 42 (R): -2.928 -0.177 -0.141 1.159 -0.231 -0.484 RESID 43 (L): -3.299 ----- -0.784 -1.790 2.863 0.044 RESID 44 (I): -0.642 -0.012 1.782 -1.439 -0.459 -0.163 RESID 45 (F): 0.319 -0.027 0.103 0.088 0.598 -0.111 RESID 46 (A): 2.351 0.014 -0.338 -0.466 -0.079 -0.122 RESID 47 (G): -1.008 ----- -1.037 0.100 ----- -0.384 RESID 48 (K): -0.307 0.144 -1.290 -0.978 0.991 0.102 RESID 49 (Q): 0.339 0.087 -0.306 -0.472 -0.337 0.050 RESID 50 (L): -0.830 0.094 0.882 0.300 -0.651 -0.062 RESID 51 (E): -0.802 -0.079 -0.752 1.121 -1.153 0.360 RESID 52 (D): -6.664 -0.047 -0.218 -0.604 0.142 -0.625 RESID 53 (G): 1.857 ----- 0.886 -0.073 ----- 0.850 RESID 54 (R): 0.650 0.097 -0.188 0.055 -0.952 -0.140 RESID 55 (T): -3.791 0.141 0.304 -0.891 1.836 -0.122 RESID 56 (L): -4.433 0.093 1.895 -0.314 -1.165 -0.451 RESID 57 (S): -0.618 0.175 2.708 -0.737 -0.303 0.151 RESID 58 (D): 4.452 -0.128 0.069 0.821 -0.868 0.406 RESID 59 (Y): -0.853 0.062 -0.707 0.612 1.594 -0.214 RESID 60 (N): -2.027 -0.021 -0.471 0.111 0.184 0.298 RESID 61 (I): -2.250 -0.153 -0.352 0.108 -1.028 -0.767 RESID 62 (Q): 0.788 -0.207 0.555 0.210 -1.103 -0.321 RESID 63 (K): -2.688 -0.114 -1.385 -0.487 0.353 -0.291 RESID 64 (E): -8.637 -0.629 -1.025 0.051 -2.348 0.441 RESID 65 (S): -0.527 -0.061 -1.960 1.625 -0.022 -0.018 RESID 66 (T): -3.466 0.011 -0.488 0.020 0.121 0.133 RESID 67 (L): 0.280 0.213 0.302 -0.282 -0.018 0.264 RESID 68 (H): -2.399 -0.011 -0.957 -0.421 -0.839 -0.064 RESID 69 (L): -1.363 0.035 0.696 0.350 -1.361 0.204 RESID 70 (V): 2.251 -0.198 -0.483 -0.151 -0.151 0.132 RESID 71 (L): -0.538 -0.108 1.580 0.643 -2.201 -0.392 RESID 72 (R): 2.214 -0.330 0.379 0.709 -1.214 0.489 DATA CS_STAT_INFO N RMS: 2.925 ppm Count: 68 Average Difference: 1.111 +/- 2.725 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 74 Average Difference: -0.017 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 71 Average Difference: -0.166 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 0.854 ppm Count: 71 Average Difference: 0.012 +/- 0.860 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 67 Average Difference: 0.095 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 68 Average Difference: 0.036 +/- 0.435 ppm ############################################################################ For conformer 232: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.337 1.883 RESID 2 (Q): HA 5.249 5.249 5.292 -0.043 RESID 2 (Q): C 175.920 175.920 174.813 1.107 RESID 2 (Q): CA 55.080 55.080 54.637 0.443 RESID 2 (Q): CB 30.760 30.760 30.296 0.465 RESID 2 (Q): H 8.900 8.900 8.248 0.652 RESID 3 (I): N 115.340 115.340 118.035 -2.695 RESID 3 (I): HA 4.213 4.213 4.690 -0.477 RESID 3 (I): C 172.450 172.450 173.401 -0.951 RESID 3 (I): CA 59.570 59.570 58.841 0.729 RESID 3 (I): CB 42.210 42.210 42.080 0.130 RESID 3 (I): H 8.320 8.320 8.564 -0.244 RESID 4 (F): N 118.110 118.110 119.548 -1.438 RESID 4 (F): HA 5.630 5.630 5.374 0.256 RESID 4 (F): C 175.320 175.320 175.437 -0.117 RESID 4 (F): CA 55.210 55.210 55.230 -0.020 RESID 4 (F): CB 41.480 41.480 41.103 0.377 RESID 4 (F): H 8.610 8.610 8.388 0.222 RESID 5 (V): N 121.000 121.000 122.163 -1.163 RESID 5 (V): HA 4.725 4.725 4.601 0.124 RESID 5 (V): C 174.870 174.870 174.478 0.392 RESID 5 (V): CA 60.620 60.620 61.333 -0.713 RESID 5 (V): CB 34.230 34.230 34.393 -0.163 RESID 5 (V): H 9.300 9.300 9.400 -0.100 RESID 6 (K): N 127.520 127.520 129.119 -1.599 RESID 6 (K): HA 5.367 5.367 5.340 0.027 RESID 6 (K): C 177.140 177.140 176.615 0.525 RESID 6 (K): CA 54.520 54.520 54.479 0.041 RESID 6 (K): CB 35.050 35.050 35.453 -0.403 RESID 6 (K): H 8.820 8.820 9.110 -0.290 RESID 7 (T): N 115.400 115.400 119.094 -3.694 RESID 7 (T): HA 4.970 4.970 4.388 0.582 RESID 7 (T): C 176.910 176.910 176.104 0.806 RESID 7 (T): CA 60.470 60.470 60.748 -0.278 RESID 7 (T): CB 70.630 70.630 69.927 0.703 RESID 7 (T): H 8.730 8.730 8.978 -0.248 RESID 8 (L): N 121.330 121.330 120.830 0.500 RESID 8 (L): HA 4.310 4.310 4.392 -0.082 RESID 8 (L): C 178.800 178.800 177.409 1.391 RESID 8 (L): CA 57.580 57.580 57.108 0.472 RESID 8 (L): CB 41.970 41.970 41.912 0.058 RESID 8 (L): H 9.100 9.100 8.733 0.367 RESID 9 (T): N 105.590 105.590 108.517 -2.927 RESID 9 (T): HA 4.428 4.428 4.379 0.049 RESID 9 (T): C 175.520 175.520 176.019 -0.499 RESID 9 (T): CA 61.400 61.400 61.415 -0.015 RESID 9 (T): CB 69.140 69.140 68.655 0.485 RESID 9 (T): H 7.630 7.630 7.685 -0.055 RESID 10 (G): N 108.890 108.890 110.731 -1.841 RESID 10 (G): C 174.070 174.070 173.995 0.075 RESID 10 (G): CA 45.460 45.460 45.410 0.050 RESID 10 (G): H 7.810 7.810 7.850 -0.040 RESID 11 (K): N 121.600 121.600 122.100 -0.500 RESID 11 (K): HA 4.361 4.361 4.598 -0.237 RESID 11 (K): C 175.940 175.940 175.626 0.314 RESID 11 (K): CA 56.280 56.280 54.944 1.336 RESID 11 (K): CB 33.200 33.200 33.651 -0.451 RESID 11 (K): H 7.280 7.280 8.086 -0.806 RESID 12 (T): N 120.440 120.440 123.651 -3.211 RESID 12 (T): HA 5.046 5.046 4.782 0.264 RESID 12 (T): C 174.320 174.320 174.817 -0.497 RESID 12 (T): CA 62.390 62.390 62.990 -0.600 RESID 12 (T): CB 69.910 69.910 68.390 1.520 RESID 12 (T): H 8.650 8.650 8.567 0.083 RESID 13 (I): N 127.110 127.110 124.473 2.637 RESID 13 (I): HA 4.544 4.544 4.672 -0.128 RESID 13 (I): C 175.220 175.220 174.963 0.257 RESID 13 (I): CA 59.980 59.980 59.663 0.316 RESID 13 (I): CB 40.950 40.950 39.685 1.265 RESID 13 (I): H 9.450 9.450 9.178 0.272 RESID 14 (T): N 121.520 121.520 120.190 1.330 RESID 14 (T): HA 4.964 4.964 5.225 -0.261 RESID 14 (T): C 173.790 173.790 173.980 -0.190 RESID 14 (T): CA 61.940 61.940 61.764 0.176 RESID 14 (T): CB 69.650 69.650 70.101 -0.451 RESID 14 (T): H 8.710 8.710 8.392 0.318 RESID 15 (L): N 124.800 124.800 127.473 -2.673 RESID 15 (L): HA 4.780 4.780 4.759 0.021 RESID 15 (L): C 174.670 174.670 175.317 -0.647 RESID 15 (L): CA 52.830 52.830 53.701 -0.871 RESID 15 (L): CB 47.070 47.070 45.583 1.487 RESID 15 (L): H 8.710 8.710 9.006 -0.296 RESID 16 (E): N 122.160 122.160 122.201 -0.041 RESID 16 (E): HA 4.917 4.917 5.414 -0.497 RESID 16 (E): C 175.860 175.860 175.974 -0.114 RESID 16 (E): CA 54.820 54.820 55.485 -0.665 RESID 16 (E): CB 29.450 29.450 31.485 -2.034 RESID 16 (E): H 8.140 8.140 8.692 -0.552 RESID 17 (V): N 117.210 117.210 118.833 -1.623 RESID 17 (V): HA 4.714 4.714 4.860 -0.146 RESID 17 (V): C 174.160 174.160 174.591 -0.431 RESID 17 (V): CA 58.430 58.430 59.278 -0.848 RESID 17 (V): CB 36.400 36.400 35.592 0.809 RESID 17 (V): H 8.900 8.900 8.587 0.313 RESID 18 (E): N 118.990 118.990 123.176 -4.186 RESID 18 (E): HA 5.079 5.079 4.875 0.204 RESID 18 (E): C 176.160 176.160 175.452 0.708 RESID 18 (E): CA 52.720 52.720 52.268 0.452 RESID 18 (E): CB 30.310 30.310 30.987 -0.677 RESID 18 (E): H 8.640 8.640 8.841 -0.201 RESID 19 (P): HA 4.141 4.141 4.331 -0.190 RESID 19 (P): C 175.310 175.310 177.807 -2.497 RESID 19 (P): CA 65.470 65.470 64.922 0.548 RESID 19 (P): CB 31.950 31.950 31.916 0.034 RESID 20 (S): N 103.400 103.400 110.375 -6.975 RESID 20 (S): HA 4.370 4.370 4.212 0.158 RESID 20 (S): C 174.660 174.660 174.561 0.099 RESID 20 (S): CA 57.400 57.400 58.795 -1.395 RESID 20 (S): CB 63.370 63.370 62.769 0.601 RESID 20 (S): H 7.040 7.040 8.059 -1.019 RESID 21 (D): N 123.480 123.480 124.370 -0.890 RESID 21 (D): HA 4.695 4.695 4.745 -0.050 RESID 21 (D): C 176.360 176.360 175.969 0.391 RESID 21 (D): CA 55.700 55.700 55.342 0.358 RESID 21 (D): CB 40.800 40.800 41.758 -0.958 RESID 21 (D): H 8.030 8.030 7.897 0.133 RESID 22 (T): N 108.800 108.800 111.396 -2.596 RESID 22 (T): HA 4.920 4.920 4.623 0.297 RESID 22 (T): C 176.750 176.750 176.108 0.642 RESID 22 (T): CA 59.690 59.690 61.287 -1.597 RESID 22 (T): CB 71.200 71.200 70.419 0.781 RESID 22 (T): H 7.900 7.900 8.232 -0.332 RESID 23 (I): N 121.190 121.190 122.059 -0.869 RESID 23 (I): HA 3.657 3.657 3.801 -0.144 RESID 23 (I): C 179.040 179.040 177.654 1.386 RESID 23 (I): CA 62.260 62.260 62.801 -0.541 RESID 23 (I): CB 34.350 34.350 36.432 -2.082 RESID 23 (I): H 8.560 8.560 8.869 -0.309 RESID 24 (E): N 120.830 120.830 120.729 0.101 RESID 24 (E): HA 3.917 3.917 3.913 0.004 RESID 24 (E): C 178.640 178.640 178.425 0.215 RESID 24 (E): CA 60.220 60.220 59.910 0.311 RESID 24 (E): CB 28.280 28.280 29.471 -1.190 RESID 24 (E): H 9.760 9.760 8.408 1.352 RESID 25 (N): N 120.570 120.570 117.705 2.865 RESID 25 (N): HA 4.525 4.525 4.609 -0.084 RESID 25 (N): C 178.380 178.380 177.897 0.483 RESID 25 (N): CA 56.060 56.060 55.659 0.401 RESID 25 (N): CB 38.450 38.450 38.790 -0.340 RESID 25 (N): H 7.920 7.920 7.652 0.268 RESID 26 (V): N 121.710 121.710 121.677 0.033 RESID 26 (V): HA 3.397 3.397 3.517 -0.120 RESID 26 (V): C 177.950 177.950 177.678 0.272 RESID 26 (V): CA 67.660 67.660 67.191 0.469 RESID 26 (V): CB 30.840 30.840 31.639 -0.799 RESID 26 (V): H 8.070 8.070 7.818 0.252 RESID 27 (K): N 118.860 118.860 119.805 -0.945 RESID 27 (K): HA 4.580 4.580 4.116 0.464 RESID 27 (K): C 180.550 180.550 179.218 1.332 RESID 27 (K): CA 59.250 59.250 59.698 -0.448 RESID 27 (K): CB 33.730 33.730 32.247 1.483 RESID 27 (K): H 8.560 8.560 8.387 0.173 RESID 28 (A): N 123.440 123.440 121.425 2.015 RESID 28 (A): HA 4.160 4.160 4.023 0.137 RESID 28 (A): C 180.300 180.300 178.730 1.570 RESID 28 (A): CA 55.370 55.370 55.294 0.076 RESID 28 (A): CB 17.710 17.710 18.328 -0.618 RESID 28 (A): H 8.060 8.060 8.619 -0.559 RESID 29 (K): N 119.940 119.940 119.734 0.206 RESID 29 (K): HA 4.207 4.207 4.117 0.090 RESID 29 (K): C 180.320 180.320 178.889 1.431 RESID 29 (K): CA 59.650 59.650 59.117 0.533 RESID 29 (K): CB 33.290 33.290 32.453 0.837 RESID 29 (K): H 7.850 7.850 7.705 0.145 RESID 30 (I): N 121.080 121.080 120.091 0.989 RESID 30 (I): HA 3.507 3.507 3.655 -0.148 RESID 30 (I): C 178.310 178.310 177.530 0.780 RESID 30 (I): CA 66.150 66.150 64.992 1.159 RESID 30 (I): CB 36.800 36.800 37.903 -1.103 RESID 30 (I): H 8.280 8.280 8.540 -0.260 RESID 31 (Q): N 123.490 123.490 120.830 2.660 RESID 31 (Q): HA 3.829 3.829 3.977 -0.148 RESID 31 (Q): C 178.890 178.890 178.466 0.424 RESID 31 (Q): CA 60.000 60.000 58.743 1.256 RESID 31 (Q): CB 27.720 27.720 27.985 -0.265 RESID 31 (Q): H 8.580 8.580 7.963 0.617 RESID 32 (D): N 119.360 119.360 120.014 -0.654 RESID 32 (D): HA 4.354 4.354 4.436 -0.082 RESID 32 (D): C 177.250 177.250 178.053 -0.803 RESID 32 (D): CA 57.190 57.190 56.530 0.660 RESID 32 (D): CB 40.580 40.580 40.536 0.044 RESID 32 (D): H 8.010 8.010 8.399 -0.389 RESID 33 (K): N 115.130 115.130 119.077 -3.947 RESID 33 (K): HA 4.337 4.337 4.305 0.032 RESID 33 (K): C 177.870 177.870 177.985 -0.115 RESID 33 (K): CA 58.050 58.050 57.774 0.276 RESID 33 (K): CB 34.170 34.170 33.282 0.888 RESID 33 (K): H 7.430 7.430 7.637 -0.207 RESID 34 (E): N 113.870 113.870 114.147 -0.277 RESID 34 (E): HA 4.625 4.625 4.594 0.031 RESID 34 (E): C 177.840 177.840 176.759 1.081 RESID 34 (E): CA 55.170 55.170 55.451 -0.281 RESID 34 (E): CB 32.660 32.660 30.580 2.080 RESID 34 (E): H 8.740 8.740 7.890 0.850 RESID 35 (G): N 108.650 108.650 108.689 -0.039 RESID 35 (G): C 173.960 173.960 174.746 -0.786 RESID 35 (G): CA 46.080 46.080 45.934 0.146 RESID 35 (G): H 8.530 8.530 7.911 0.619 RESID 36 (I): N 119.880 119.880 122.044 -2.164 RESID 36 (I): HA 4.445 4.445 4.124 0.321 RESID 36 (I): C 173.590 173.590 174.164 -0.574 RESID 36 (I): CA 57.750 57.750 59.481 -1.731 RESID 36 (I): CB 40.580 40.580 37.784 2.796 RESID 36 (I): H 6.150 6.150 7.766 -1.616 RESID 37 (P): HA 4.634 4.634 4.974 -0.340 RESID 37 (P): C 176.940 176.940 176.214 0.726 RESID 37 (P): CA 61.660 61.660 61.175 0.485 RESID 37 (P): CB 31.850 31.850 31.392 0.458 RESID 38 (P): HA 4.117 4.117 4.154 -0.037 RESID 38 (P): C 178.320 178.320 178.632 -0.312 RESID 38 (P): CA 66.260 66.260 65.837 0.423 RESID 38 (P): CB 32.890 32.890 31.898 0.992 RESID 39 (D): N 113.380 113.380 114.630 -1.250 RESID 39 (D): HA 4.430 4.430 4.441 -0.011 RESID 39 (D): C 177.090 177.090 176.462 0.628 RESID 39 (D): CA 55.640 55.640 56.098 -0.458 RESID 39 (D): CB 39.540 39.540 40.270 -0.730 RESID 39 (D): H 8.550 8.550 8.804 -0.254 RESID 40 (Q): N 116.780 116.780 116.097 0.683 RESID 40 (Q): HA 4.464 4.464 4.727 -0.263 RESID 40 (Q): C 175.380 175.380 175.325 0.055 RESID 40 (Q): CA 55.640 55.640 54.566 1.074 RESID 40 (Q): CB 30.140 30.140 29.823 0.317 RESID 40 (Q): H 7.820 7.820 7.571 0.249 RESID 41 (Q): N 117.720 117.720 119.800 -2.080 RESID 41 (Q): HA 4.244 4.244 4.478 -0.234 RESID 41 (Q): C 176.300 176.300 174.920 1.380 RESID 41 (Q): CA 56.470 56.470 56.178 0.292 RESID 41 (Q): CB 31.650 31.650 30.134 1.516 RESID 41 (Q): H 7.480 7.480 7.878 -0.398 RESID 42 (R): N 122.680 122.680 122.585 0.095 RESID 42 (R): HA 4.500 4.500 4.697 -0.197 RESID 42 (R): C 174.050 174.050 173.899 0.151 RESID 42 (R): CA 55.050 55.050 54.240 0.810 RESID 42 (R): CB 31.750 31.750 34.094 -2.344 RESID 42 (R): H 8.530 8.530 8.887 -0.357 RESID 43 (L): N 124.040 124.040 120.542 3.498 RESID 43 (L): C 175.290 175.290 175.002 0.288 RESID 43 (L): CA 52.980 52.980 53.577 -0.597 RESID 43 (L): CB 45.790 45.790 46.288 -0.498 RESID 43 (L): H 8.820 8.820 8.541 0.279 RESID 44 (I): N 121.920 121.920 117.869 4.051 RESID 44 (I): HA 4.992 4.992 5.163 -0.171 RESID 44 (I): C 176.060 176.060 173.674 2.386 RESID 44 (I): CA 58.980 58.980 59.658 -0.678 RESID 44 (I): CB 41.420 41.420 41.428 -0.008 RESID 44 (I): H 9.030 9.030 8.588 0.442 RESID 45 (F): N 125.390 125.390 128.262 -2.872 RESID 45 (F): HA 5.045 5.045 5.033 0.012 RESID 45 (F): C 174.470 174.470 175.115 -0.645 RESID 45 (F): CA 57.020 57.020 56.901 0.119 RESID 45 (F): CB 43.760 43.760 43.009 0.751 RESID 45 (F): H 8.830 8.830 8.643 0.187 RESID 46 (A): N 132.200 132.200 130.133 2.067 RESID 46 (A): HA 3.690 3.690 3.727 -0.037 RESID 46 (A): C 177.290 177.290 177.715 -0.425 RESID 46 (A): CA 52.540 52.540 52.358 0.182 RESID 46 (A): CB 16.570 16.570 16.661 -0.091 RESID 46 (A): H 8.810 8.810 8.637 0.173 RESID 47 (G): N 102.340 102.340 104.525 -2.185 RESID 47 (G): C 173.810 173.810 174.222 -0.412 RESID 47 (G): CA 45.350 45.350 44.840 0.510 RESID 47 (G): H 8.130 8.130 8.495 -0.365 RESID 48 (K): N 121.570 121.570 121.825 -0.255 RESID 48 (K): HA 4.622 4.622 4.599 0.023 RESID 48 (K): C 174.700 174.700 175.531 -0.831 RESID 48 (K): CA 54.550 54.550 55.041 -0.491 RESID 48 (K): CB 34.530 34.530 34.231 0.299 RESID 48 (K): H 7.980 7.980 7.666 0.314 RESID 49 (Q): N 122.410 122.410 122.991 -0.581 RESID 49 (Q): HA 4.560 4.560 4.210 0.350 RESID 49 (Q): C 175.670 175.670 175.825 -0.155 RESID 49 (Q): CA 55.740 55.740 56.789 -1.049 RESID 49 (Q): CB 29.000 29.000 29.050 -0.050 RESID 49 (Q): H 8.600 8.600 8.572 0.028 RESID 50 (L): N 125.520 125.520 127.406 -1.886 RESID 50 (L): HA 4.090 4.090 4.048 0.042 RESID 50 (L): C 176.660 176.660 175.735 0.925 RESID 50 (L): CA 54.240 54.240 53.486 0.754 RESID 50 (L): CB 41.570 41.570 41.996 -0.426 RESID 50 (L): H 8.530 8.530 8.709 -0.179 RESID 51 (E): N 122.940 122.940 123.718 -0.778 RESID 51 (E): HA 4.488 4.488 4.543 -0.055 RESID 51 (E): C 175.870 175.870 177.139 -1.269 RESID 51 (E): CA 55.960 55.960 54.938 1.022 RESID 51 (E): CB 31.570 31.570 32.552 -0.982 RESID 51 (E): H 8.400 8.400 7.939 0.461 RESID 52 (D): N 120.030 120.030 126.314 -6.284 RESID 52 (D): HA 4.359 4.359 4.411 -0.052 RESID 52 (D): C 177.330 177.330 177.757 -0.427 RESID 52 (D): CA 56.960 56.960 58.289 -1.329 RESID 52 (D): CB 40.850 40.850 40.672 0.178 RESID 52 (D): H 8.160 8.160 8.820 -0.660 RESID 53 (G): N 106.660 106.660 103.931 2.729 RESID 53 (G): C 174.870 174.870 174.634 0.236 RESID 53 (G): CA 45.170 45.170 45.029 0.141 RESID 53 (G): H 9.390 9.390 8.660 0.730 RESID 54 (R): N 119.050 119.050 118.464 0.586 RESID 54 (R): HA 4.695 4.695 4.723 -0.028 RESID 54 (R): C 175.350 175.350 175.095 0.255 RESID 54 (R): CA 54.390 54.390 53.991 0.399 RESID 54 (R): CB 32.650 32.650 33.317 -0.667 RESID 54 (R): H 7.460 7.460 7.280 0.180 RESID 55 (T): N 108.400 108.400 111.047 -2.647 RESID 55 (T): HA 5.240 5.240 5.189 0.051 RESID 55 (T): C 176.560 176.560 176.216 0.344 RESID 55 (T): CA 59.690 59.690 59.574 0.116 RESID 55 (T): CB 72.260 72.260 71.729 0.531 RESID 55 (T): H 8.730 8.730 9.155 -0.425 RESID 56 (L): N 117.920 117.920 121.369 -3.449 RESID 56 (L): HA 4.060 4.060 4.035 0.025 RESID 56 (L): C 180.810 180.810 178.734 2.076 RESID 56 (L): CA 58.710 58.710 58.460 0.250 RESID 56 (L): CB 40.370 40.370 41.545 -1.175 RESID 56 (L): H 8.140 8.140 8.788 -0.648 RESID 57 (S): N 113.330 113.330 115.178 -1.848 RESID 57 (S): HA 4.370 4.370 4.216 0.154 RESID 57 (S): C 178.310 178.310 176.796 1.514 RESID 57 (S): CA 61.080 61.080 62.362 -1.282 RESID 57 (S): CB 62.530 62.530 62.865 -0.335 RESID 57 (S): H 8.470 8.470 8.324 0.146 RESID 58 (D): N 124.190 124.190 122.509 1.681 RESID 58 (D): HA 4.296 4.296 4.321 -0.025 RESID 58 (D): C 177.400 177.400 177.448 -0.048 RESID 58 (D): CA 57.180 57.180 56.737 0.443 RESID 58 (D): CB 40.100 40.100 40.300 -0.200 RESID 58 (D): H 7.930 7.930 7.759 0.171 RESID 59 (Y): N 115.510 115.510 115.916 -0.406 RESID 59 (Y): HA 4.670 4.670 4.597 0.073 RESID 59 (Y): C 174.700 174.700 174.840 -0.140 RESID 59 (Y): CA 58.250 58.250 57.344 0.906 RESID 59 (Y): CB 40.070 40.070 37.936 2.134 RESID 59 (Y): H 7.250 7.250 7.398 -0.148 RESID 60 (N): N 115.900 115.900 117.856 -1.956 RESID 60 (N): HA 4.355 4.355 4.354 0.001 RESID 60 (N): C 174.340 174.340 174.457 -0.117 RESID 60 (N): CA 54.120 54.120 54.069 0.051 RESID 60 (N): CB 37.410 37.410 37.124 0.286 RESID 60 (N): H 8.150 8.150 7.750 0.400 RESID 61 (I): N 118.600 118.600 119.194 -0.594 RESID 61 (I): HA 3.393 3.393 3.925 -0.532 RESID 61 (I): C 174.610 174.610 174.903 -0.293 RESID 61 (I): CA 62.420 62.420 60.911 1.509 RESID 61 (I): CB 36.740 36.740 38.549 -1.809 RESID 61 (I): H 7.250 7.250 8.067 -0.817 RESID 62 (Q): N 124.740 124.740 124.743 -0.003 RESID 62 (Q): HA 4.506 4.506 4.763 -0.257 RESID 62 (Q): C 175.970 175.970 175.374 0.596 RESID 62 (Q): CA 53.660 53.660 53.426 0.234 RESID 62 (Q): CB 31.650 31.650 31.589 0.061 RESID 62 (Q): H 7.610 7.610 7.903 -0.293 RESID 63 (K): N 120.300 120.300 120.962 -0.662 RESID 63 (K): HA 4.001 4.001 4.210 -0.209 RESID 63 (K): C 175.810 175.810 176.919 -1.109 RESID 63 (K): CA 57.790 57.790 57.141 0.649 RESID 63 (K): CB 32.650 32.650 32.308 0.342 RESID 63 (K): H 8.490 8.490 8.373 0.117 RESID 64 (E): N 113.950 113.950 118.552 -4.602 RESID 64 (E): HA 3.465 3.465 3.565 -0.100 RESID 64 (E): C 175.250 175.250 175.924 -0.674 RESID 64 (E): CA 57.890 57.890 57.811 0.079 RESID 64 (E): CB 25.900 25.900 28.825 -2.925 RESID 64 (E): H 9.280 9.280 8.561 0.719 RESID 65 (S): N 114.730 114.730 115.834 -1.104 RESID 65 (S): HA 4.640 4.640 4.577 0.063 RESID 65 (S): C 172.160 172.160 173.730 -1.570 RESID 65 (S): CA 60.890 60.890 59.952 0.938 RESID 65 (S): CB 64.910 64.910 64.373 0.537 RESID 65 (S): H 7.670 7.670 7.256 0.414 RESID 66 (T): N 117.110 117.110 120.046 -2.936 RESID 66 (T): HA 5.270 5.270 5.034 0.236 RESID 66 (T): C 173.950 173.950 174.090 -0.140 RESID 66 (T): CA 62.340 62.340 61.715 0.625 RESID 66 (T): CB 70.080 70.080 70.770 -0.690 RESID 66 (T): H 8.730 8.730 8.576 0.154 RESID 67 (L): N 127.110 127.110 127.156 -0.046 RESID 67 (L): HA 5.060 5.060 4.813 0.247 RESID 67 (L): C 175.770 175.770 175.260 0.510 RESID 67 (L): CA 53.900 53.900 53.840 0.060 RESID 67 (L): CB 44.260 44.260 44.717 -0.457 RESID 67 (L): H 9.410 9.410 8.873 0.537 RESID 68 (H): N 118.380 118.380 120.936 -2.556 RESID 68 (H): HA 5.240 5.240 5.328 -0.088 RESID 68 (H): C 173.150 173.150 174.444 -1.294 RESID 68 (H): CA 55.000 55.000 53.995 1.004 RESID 68 (H): CB 30.530 30.530 32.631 -2.101 RESID 68 (H): H 9.230 9.230 8.329 0.901 RESID 69 (L): N 124.460 124.460 129.554 -5.094 RESID 69 (L): HA 5.190 5.190 4.396 0.794 RESID 69 (L): C 175.270 175.270 175.226 0.044 RESID 69 (L): CA 53.890 53.890 55.490 -1.600 RESID 69 (L): CB 44.380 44.380 42.735 1.645 RESID 69 (L): H 8.340 8.340 7.494 0.846 RESID 70 (V): N 126.940 126.940 126.532 0.408 RESID 70 (V): HA 4.350 4.350 4.340 0.010 RESID 70 (V): C 174.000 174.000 174.511 -0.511 RESID 70 (V): CA 60.800 60.800 60.783 0.017 RESID 70 (V): CB 34.910 34.910 34.722 0.188 RESID 70 (V): H 9.200 9.200 8.355 0.845 RESID 71 (L): N 123.130 123.130 126.363 -3.233 RESID 71 (L): HA 5.060 5.060 5.395 -0.335 RESID 71 (L): C 177.830 177.830 177.010 0.820 RESID 71 (L): CA 53.940 53.940 53.718 0.222 RESID 71 (L): CB 42.850 42.850 43.795 -0.945 RESID 71 (L): H 8.120 8.120 8.438 -0.318 RESID 72 (R): N 123.490 123.490 121.077 2.413 RESID 72 (R): HA 4.301 4.301 4.615 -0.314 RESID 72 (R): C 175.350 175.350 176.677 -1.327 RESID 72 (R): CA 55.610 55.610 53.972 1.638 RESID 72 (R): CB 31.350 31.350 32.443 -1.093 RESID 72 (R): H 8.580 8.580 8.139 0.441 N HA C CA CB H RESID 3 (I): -2.695 -0.477 -0.951 0.729 0.130 -0.244 RESID 4 (F): -1.438 0.256 -0.117 -0.020 0.377 0.222 RESID 5 (V): -1.163 0.124 0.392 -0.713 -0.163 -0.100 RESID 6 (K): -1.599 0.027 0.525 0.041 -0.403 -0.290 RESID 7 (T): -3.694 0.582 0.806 -0.278 0.703 -0.248 RESID 8 (L): 0.500 -0.082 1.391 0.472 0.058 0.367 RESID 9 (T): -2.927 0.049 -0.499 -0.015 0.485 -0.055 RESID 10 (G): -1.841 ----- 0.075 0.050 ----- -0.040 RESID 11 (K): -0.500 -0.237 0.314 1.336 -0.451 -0.806 RESID 12 (T): -3.211 0.264 -0.497 -0.600 1.520 0.083 RESID 13 (I): 2.637 -0.128 0.257 0.316 1.265 0.272 RESID 14 (T): 1.330 -0.261 -0.190 0.176 -0.451 0.318 RESID 15 (L): -2.673 0.021 -0.647 -0.871 1.487 -0.296 RESID 16 (E): -0.041 -0.497 -0.114 -0.665 -2.034 -0.552 RESID 17 (V): -1.623 -0.146 -0.431 -0.848 0.809 0.313 RESID 18 (E): -4.186 0.204 0.708 0.452 -0.677 -0.201 RESID 19 (P): ----- -0.190 -2.497 0.548 0.034 ----- RESID 20 (S): -6.975 0.158 0.099 -1.395 0.601 -1.019 RESID 21 (D): -0.890 -0.050 0.391 0.358 -0.958 0.133 RESID 22 (T): -2.596 0.297 0.642 -1.597 0.781 -0.332 RESID 23 (I): -0.869 -0.144 1.386 -0.541 -2.082 -0.309 RESID 24 (E): 0.101 0.004 0.215 0.311 -1.190 1.352 RESID 25 (N): 2.865 -0.084 0.483 0.401 -0.340 0.268 RESID 26 (V): 0.033 -0.120 0.272 0.469 -0.799 0.252 RESID 27 (K): -0.945 0.464 1.332 -0.448 1.483 0.173 RESID 28 (A): 2.015 0.137 1.570 0.076 -0.618 -0.559 RESID 29 (K): 0.206 0.090 1.431 0.533 0.837 0.145 RESID 30 (I): 0.989 -0.148 0.780 1.159 -1.103 -0.260 RESID 31 (Q): 2.660 -0.148 0.424 1.256 -0.265 0.617 RESID 32 (D): -0.654 -0.082 -0.803 0.660 0.044 -0.389 RESID 33 (K): -3.947 0.032 -0.115 0.276 0.888 -0.207 RESID 34 (E): -0.277 0.031 1.081 -0.281 2.080 0.850 RESID 35 (G): -0.039 ----- -0.786 0.146 ----- 0.619 RESID 36 (I): -2.164 0.321 -0.574 -1.731 2.796 -1.616 RESID 37 (P): ----- -0.340 0.726 0.485 0.458 ----- RESID 38 (P): ----- -0.037 -0.312 0.423 0.992 ----- RESID 39 (D): -1.250 -0.011 0.628 -0.458 -0.730 -0.254 RESID 40 (Q): 0.683 -0.263 0.055 1.074 0.317 0.249 RESID 41 (Q): -2.080 -0.234 1.380 0.292 1.516 -0.398 RESID 42 (R): 0.095 -0.197 0.151 0.810 -2.344 -0.357 RESID 43 (L): 3.498 ----- 0.288 -0.597 -0.498 0.279 RESID 44 (I): 4.051 -0.171 2.386 -0.678 -0.008 0.442 RESID 45 (F): -2.872 0.012 -0.645 0.119 0.751 0.187 RESID 46 (A): 2.067 -0.037 -0.425 0.182 -0.091 0.173 RESID 47 (G): -2.185 ----- -0.412 0.510 ----- -0.365 RESID 48 (K): -0.255 0.023 -0.831 -0.491 0.299 0.314 RESID 49 (Q): -0.581 0.350 -0.155 -1.049 -0.050 0.028 RESID 50 (L): -1.886 0.042 0.925 0.754 -0.426 -0.179 RESID 51 (E): -0.778 -0.055 -1.269 1.022 -0.982 0.461 RESID 52 (D): -6.284 -0.052 -0.427 -1.329 0.178 -0.660 RESID 53 (G): 2.729 ----- 0.236 0.141 ----- 0.730 RESID 54 (R): 0.586 -0.028 0.255 0.399 -0.667 0.180 RESID 55 (T): -2.647 0.051 0.344 0.116 0.531 -0.425 RESID 56 (L): -3.449 0.025 2.076 0.250 -1.175 -0.648 RESID 57 (S): -1.848 0.154 1.514 -1.282 -0.335 0.146 RESID 58 (D): 1.681 -0.025 -0.048 0.443 -0.200 0.171 RESID 59 (Y): -0.406 0.073 -0.140 0.906 2.134 -0.148 RESID 60 (N): -1.956 0.001 -0.117 0.051 0.286 0.400 RESID 61 (I): -0.594 -0.532 -0.293 1.509 -1.809 -0.817 RESID 62 (Q): -0.003 -0.257 0.596 0.234 0.061 -0.293 RESID 63 (K): -0.662 -0.209 -1.109 0.649 0.342 0.117 RESID 64 (E): -4.602 -0.100 -0.674 0.079 -2.925 0.719 RESID 65 (S): -1.104 0.063 -1.570 0.938 0.537 0.414 RESID 66 (T): -2.936 0.236 -0.140 0.625 -0.690 0.154 RESID 67 (L): -0.046 0.247 0.510 0.060 -0.457 0.537 RESID 68 (H): -2.556 -0.088 -1.294 1.004 -2.101 0.901 RESID 69 (L): -5.094 0.794 0.044 -1.600 1.645 0.846 RESID 70 (V): 0.408 0.010 -0.511 0.017 0.188 0.845 RESID 71 (L): -3.233 -0.335 0.820 0.222 -0.945 -0.318 RESID 72 (R): 2.413 -0.314 -1.327 1.638 -1.093 0.441 DATA CS_STAT_INFO N RMS: 2.432 ppm Count: 68 Average Difference: 0.924 +/- 2.266 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 74 Average Difference: -0.015 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 71 Average Difference: -0.122 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 0.753 ppm Count: 71 Average Difference: -0.108 +/- 0.751 ppm DATA CS_STAT_INFO CB RMS: 1.091 ppm Count: 67 Average Difference: 0.030 +/- 1.099 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 68 Average Difference: -0.044 +/- 0.509 ppm ############################################################################ For conformer 233: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.335 3.885 RESID 2 (Q): HA 5.249 5.249 5.050 0.199 RESID 2 (Q): C 175.920 175.920 175.426 0.494 RESID 2 (Q): CA 55.080 55.080 54.557 0.523 RESID 2 (Q): CB 30.760 30.760 30.747 0.013 RESID 2 (Q): H 8.900 8.900 8.318 0.582 RESID 3 (I): N 115.340 115.340 115.208 0.132 RESID 3 (I): HA 4.213 4.213 4.538 -0.325 RESID 3 (I): C 172.450 172.450 173.450 -1.000 RESID 3 (I): CA 59.570 59.570 59.194 0.376 RESID 3 (I): CB 42.210 42.210 42.083 0.127 RESID 3 (I): H 8.320 8.320 7.688 0.632 RESID 4 (F): N 118.110 118.110 119.421 -1.311 RESID 4 (F): HA 5.630 5.630 5.616 0.014 RESID 4 (F): C 175.320 175.320 175.059 0.261 RESID 4 (F): CA 55.210 55.210 55.726 -0.516 RESID 4 (F): CB 41.480 41.480 42.466 -0.986 RESID 4 (F): H 8.610 8.610 8.631 -0.021 RESID 5 (V): N 121.000 121.000 122.156 -1.156 RESID 5 (V): HA 4.725 4.725 4.712 0.013 RESID 5 (V): C 174.870 174.870 174.381 0.489 RESID 5 (V): CA 60.620 60.620 61.373 -0.754 RESID 5 (V): CB 34.230 34.230 34.446 -0.216 RESID 5 (V): H 9.300 9.300 9.402 -0.102 RESID 6 (K): N 127.520 127.520 128.426 -0.906 RESID 6 (K): HA 5.367 5.367 5.447 -0.080 RESID 6 (K): C 177.140 177.140 175.996 1.144 RESID 6 (K): CA 54.520 54.520 54.229 0.291 RESID 6 (K): CB 35.050 35.050 36.370 -1.320 RESID 6 (K): H 8.820 8.820 9.385 -0.565 RESID 7 (T): N 115.400 115.400 116.977 -1.577 RESID 7 (T): HA 4.970 4.970 4.671 0.299 RESID 7 (T): C 176.910 176.910 176.015 0.895 RESID 7 (T): CA 60.470 60.470 60.664 -0.194 RESID 7 (T): CB 70.630 70.630 70.674 -0.044 RESID 7 (T): H 8.730 8.730 8.847 -0.117 RESID 8 (L): N 121.330 121.330 124.691 -3.361 RESID 8 (L): HA 4.310 4.310 4.296 0.014 RESID 8 (L): C 178.800 178.800 176.989 1.811 RESID 8 (L): CA 57.580 57.580 57.302 0.278 RESID 8 (L): CB 41.970 41.970 42.075 -0.105 RESID 8 (L): H 9.100 9.100 8.710 0.390 RESID 9 (T): N 105.590 105.590 106.917 -1.327 RESID 9 (T): HA 4.428 4.428 4.324 0.104 RESID 9 (T): C 175.520 175.520 175.585 -0.065 RESID 9 (T): CA 61.400 61.400 61.413 -0.014 RESID 9 (T): CB 69.140 69.140 68.707 0.433 RESID 9 (T): H 7.630 7.630 7.505 0.125 RESID 10 (G): N 108.890 108.890 111.026 -2.136 RESID 10 (G): C 174.070 174.070 173.942 0.128 RESID 10 (G): CA 45.460 45.460 45.170 0.290 RESID 10 (G): H 7.810 7.810 8.364 -0.554 RESID 11 (K): N 121.600 121.600 120.555 1.045 RESID 11 (K): HA 4.361 4.361 4.621 -0.260 RESID 11 (K): C 175.940 175.940 175.289 0.651 RESID 11 (K): CA 56.280 56.280 55.162 1.118 RESID 11 (K): CB 33.200 33.200 33.557 -0.357 RESID 11 (K): H 7.280 7.280 7.711 -0.431 RESID 12 (T): N 120.440 120.440 119.094 1.346 RESID 12 (T): HA 5.046 5.046 5.149 -0.103 RESID 12 (T): C 174.320 174.320 174.649 -0.329 RESID 12 (T): CA 62.390 62.390 61.537 0.853 RESID 12 (T): CB 69.910 69.910 70.016 -0.106 RESID 12 (T): H 8.650 8.650 8.301 0.349 RESID 13 (I): N 127.110 127.110 121.737 5.373 RESID 13 (I): HA 4.544 4.544 4.799 -0.255 RESID 13 (I): C 175.220 175.220 174.853 0.367 RESID 13 (I): CA 59.980 59.980 59.291 0.689 RESID 13 (I): CB 40.950 40.950 41.037 -0.087 RESID 13 (I): H 9.450 9.450 9.183 0.267 RESID 14 (T): N 121.520 121.520 121.054 0.466 RESID 14 (T): HA 4.964 4.964 4.925 0.039 RESID 14 (T): C 173.790 173.790 173.802 -0.012 RESID 14 (T): CA 61.940 61.940 62.350 -0.410 RESID 14 (T): CB 69.650 69.650 69.693 -0.043 RESID 14 (T): H 8.710 8.710 8.444 0.266 RESID 15 (L): N 124.800 124.800 124.137 0.663 RESID 15 (L): HA 4.780 4.780 4.791 -0.011 RESID 15 (L): C 174.670 174.670 176.126 -1.456 RESID 15 (L): CA 52.830 52.830 52.515 0.315 RESID 15 (L): CB 47.070 47.070 45.051 2.019 RESID 15 (L): H 8.710 8.710 8.651 0.059 RESID 16 (E): N 122.160 122.160 120.534 1.626 RESID 16 (E): HA 4.917 4.917 5.208 -0.291 RESID 16 (E): C 175.860 175.860 175.243 0.617 RESID 16 (E): CA 54.820 54.820 55.230 -0.410 RESID 16 (E): CB 29.450 29.450 31.336 -1.886 RESID 16 (E): H 8.140 8.140 8.450 -0.310 RESID 17 (V): N 117.210 117.210 117.351 -0.141 RESID 17 (V): HA 4.714 4.714 4.916 -0.202 RESID 17 (V): C 174.160 174.160 174.250 -0.090 RESID 17 (V): CA 58.430 58.430 59.043 -0.613 RESID 17 (V): CB 36.400 36.400 35.578 0.822 RESID 17 (V): H 8.900 8.900 8.730 0.170 RESID 18 (E): N 118.990 118.990 121.631 -2.641 RESID 18 (E): HA 5.079 5.079 4.834 0.245 RESID 18 (E): C 176.160 176.160 175.380 0.780 RESID 18 (E): CA 52.720 52.720 52.013 0.707 RESID 18 (E): CB 30.310 30.310 31.898 -1.588 RESID 18 (E): H 8.640 8.640 8.771 -0.131 RESID 19 (P): HA 4.141 4.141 4.244 -0.103 RESID 19 (P): C 175.310 175.310 177.486 -2.176 RESID 19 (P): CA 65.470 65.470 65.374 0.096 RESID 19 (P): CB 31.950 31.950 31.952 -0.002 RESID 20 (S): N 103.400 103.400 110.233 -6.833 RESID 20 (S): HA 4.370 4.370 4.374 -0.004 RESID 20 (S): C 174.660 174.660 174.526 0.134 RESID 20 (S): CA 57.400 57.400 58.340 -0.940 RESID 20 (S): CB 63.370 63.370 63.102 0.268 RESID 20 (S): H 7.040 7.040 8.014 -0.974 RESID 21 (D): N 123.480 123.480 123.327 0.153 RESID 21 (D): HA 4.695 4.695 4.677 0.018 RESID 21 (D): C 176.360 176.360 175.795 0.565 RESID 21 (D): CA 55.700 55.700 54.706 0.994 RESID 21 (D): CB 40.800 40.800 41.774 -0.974 RESID 21 (D): H 8.030 8.030 7.758 0.272 RESID 22 (T): N 108.800 108.800 112.683 -3.883 RESID 22 (T): HA 4.920 4.920 4.926 -0.006 RESID 22 (T): C 176.750 176.750 175.955 0.795 RESID 22 (T): CA 59.690 59.690 60.879 -1.189 RESID 22 (T): CB 71.200 71.200 70.531 0.669 RESID 22 (T): H 7.900 7.900 8.250 -0.350 RESID 23 (I): N 121.190 121.190 122.385 -1.195 RESID 23 (I): HA 3.657 3.657 3.803 -0.146 RESID 23 (I): C 179.040 179.040 177.519 1.521 RESID 23 (I): CA 62.260 62.260 62.639 -0.379 RESID 23 (I): CB 34.350 34.350 36.665 -2.315 RESID 23 (I): H 8.560 8.560 8.592 -0.032 RESID 24 (E): N 120.830 120.830 121.493 -0.663 RESID 24 (E): HA 3.917 3.917 4.092 -0.175 RESID 24 (E): C 178.640 178.640 179.023 -0.383 RESID 24 (E): CA 60.220 60.220 60.017 0.203 RESID 24 (E): CB 28.280 28.280 29.406 -1.126 RESID 24 (E): H 9.760 9.760 8.166 1.594 RESID 25 (N): N 120.570 120.570 116.578 3.992 RESID 25 (N): HA 4.525 4.525 4.627 -0.102 RESID 25 (N): C 178.380 178.380 177.765 0.615 RESID 25 (N): CA 56.060 56.060 55.610 0.450 RESID 25 (N): CB 38.450 38.450 38.429 0.021 RESID 25 (N): H 7.920 7.920 7.867 0.053 RESID 26 (V): N 121.710 121.710 121.112 0.598 RESID 26 (V): HA 3.397 3.397 3.659 -0.262 RESID 26 (V): C 177.950 177.950 177.574 0.376 RESID 26 (V): CA 67.660 67.660 66.269 1.391 RESID 26 (V): CB 30.840 30.840 31.144 -0.304 RESID 26 (V): H 8.070 8.070 7.325 0.745 RESID 27 (K): N 118.860 118.860 119.493 -0.633 RESID 27 (K): HA 4.580 4.580 4.212 0.368 RESID 27 (K): C 180.550 180.550 179.075 1.475 RESID 27 (K): CA 59.250 59.250 59.425 -0.175 RESID 27 (K): CB 33.730 33.730 32.125 1.605 RESID 27 (K): H 8.560 8.560 8.018 0.542 RESID 28 (A): N 123.440 123.440 122.507 0.933 RESID 28 (A): HA 4.160 4.160 4.064 0.096 RESID 28 (A): C 180.300 180.300 179.189 1.111 RESID 28 (A): CA 55.370 55.370 55.154 0.216 RESID 28 (A): CB 17.710 17.710 18.342 -0.632 RESID 28 (A): H 8.060 8.060 8.265 -0.205 RESID 29 (K): N 119.940 119.940 118.763 1.177 RESID 29 (K): HA 4.207 4.207 4.044 0.163 RESID 29 (K): C 180.320 180.320 179.033 1.287 RESID 29 (K): CA 59.650 59.650 59.141 0.509 RESID 29 (K): CB 33.290 33.290 32.406 0.884 RESID 29 (K): H 7.850 7.850 7.544 0.306 RESID 30 (I): N 121.080 121.080 120.611 0.469 RESID 30 (I): HA 3.507 3.507 3.618 -0.111 RESID 30 (I): C 178.310 178.310 177.195 1.115 RESID 30 (I): CA 66.150 66.150 65.591 0.559 RESID 30 (I): CB 36.800 36.800 37.861 -1.061 RESID 30 (I): H 8.280 8.280 8.073 0.207 RESID 31 (Q): N 123.490 123.490 121.251 2.239 RESID 31 (Q): HA 3.829 3.829 4.018 -0.189 RESID 31 (Q): C 178.890 178.890 177.993 0.897 RESID 31 (Q): CA 60.000 60.000 59.186 0.814 RESID 31 (Q): CB 27.720 27.720 28.556 -0.836 RESID 31 (Q): H 8.580 8.580 8.052 0.528 RESID 32 (D): N 119.360 119.360 117.990 1.370 RESID 32 (D): HA 4.354 4.354 4.416 -0.062 RESID 32 (D): C 177.250 177.250 178.028 -0.778 RESID 32 (D): CA 57.190 57.190 56.620 0.570 RESID 32 (D): CB 40.580 40.580 40.822 -0.242 RESID 32 (D): H 8.010 8.010 7.811 0.199 RESID 33 (K): N 115.130 115.130 117.454 -2.324 RESID 33 (K): HA 4.337 4.337 4.295 0.042 RESID 33 (K): C 177.870 177.870 177.530 0.340 RESID 33 (K): CA 58.050 58.050 57.595 0.455 RESID 33 (K): CB 34.170 34.170 33.596 0.574 RESID 33 (K): H 7.430 7.430 7.435 -0.005 RESID 34 (E): N 113.870 113.870 117.382 -3.512 RESID 34 (E): HA 4.625 4.625 4.417 0.208 RESID 34 (E): C 177.840 177.840 177.023 0.817 RESID 34 (E): CA 55.170 55.170 56.108 -0.938 RESID 34 (E): CB 32.660 32.660 30.999 1.661 RESID 34 (E): H 8.740 8.740 8.263 0.477 RESID 35 (G): N 108.650 108.650 107.965 0.685 RESID 35 (G): C 173.960 173.960 174.174 -0.214 RESID 35 (G): CA 46.080 46.080 45.317 0.763 RESID 35 (G): H 8.530 8.530 7.986 0.544 RESID 36 (I): N 119.880 119.880 117.582 2.298 RESID 36 (I): HA 4.445 4.445 4.565 -0.120 RESID 36 (I): C 173.590 173.590 173.665 -0.075 RESID 36 (I): CA 57.750 57.750 56.693 1.057 RESID 36 (I): CB 40.580 40.580 37.884 2.696 RESID 36 (I): H 6.150 6.150 7.466 -1.316 RESID 37 (P): HA 4.634 4.634 4.550 0.084 RESID 37 (P): C 176.940 176.940 176.424 0.516 RESID 37 (P): CA 61.660 61.660 62.148 -0.488 RESID 37 (P): CB 31.850 31.850 31.096 0.754 RESID 38 (P): HA 4.117 4.117 4.225 -0.108 RESID 38 (P): C 178.320 178.320 178.470 -0.150 RESID 38 (P): CA 66.260 66.260 65.571 0.689 RESID 38 (P): CB 32.890 32.890 31.924 0.966 RESID 39 (D): N 113.380 113.380 118.005 -4.625 RESID 39 (D): HA 4.430 4.430 4.422 0.008 RESID 39 (D): C 177.090 177.090 177.411 -0.321 RESID 39 (D): CA 55.640 55.640 56.496 -0.856 RESID 39 (D): CB 39.540 39.540 40.688 -1.148 RESID 39 (D): H 8.550 8.550 8.444 0.106 RESID 40 (Q): N 116.780 116.780 117.174 -0.394 RESID 40 (Q): HA 4.464 4.464 4.241 0.223 RESID 40 (Q): C 175.380 175.380 176.001 -0.621 RESID 40 (Q): CA 55.640 55.640 56.701 -1.061 RESID 40 (Q): CB 30.140 30.140 28.781 1.359 RESID 40 (Q): H 7.820 7.820 7.517 0.303 RESID 41 (Q): N 117.720 117.720 119.391 -1.671 RESID 41 (Q): HA 4.244 4.244 4.471 -0.227 RESID 41 (Q): C 176.300 176.300 174.500 1.800 RESID 41 (Q): CA 56.470 56.470 55.359 1.111 RESID 41 (Q): CB 31.650 31.650 29.548 2.102 RESID 41 (Q): H 7.480 7.480 7.511 -0.031 RESID 42 (R): N 122.680 122.680 126.235 -3.555 RESID 42 (R): HA 4.500 4.500 4.604 -0.104 RESID 42 (R): C 174.050 174.050 173.758 0.292 RESID 42 (R): CA 55.050 55.050 54.837 0.213 RESID 42 (R): CB 31.750 31.750 32.066 -0.317 RESID 42 (R): H 8.530 8.530 8.845 -0.315 RESID 43 (L): N 124.040 124.040 126.966 -2.926 RESID 43 (L): C 175.290 175.290 174.233 1.057 RESID 43 (L): CA 52.980 52.980 54.435 -1.455 RESID 43 (L): CB 45.790 45.790 44.852 0.938 RESID 43 (L): H 8.820 8.820 8.746 0.074 RESID 44 (I): N 121.920 121.920 125.821 -3.901 RESID 44 (I): HA 4.992 4.992 4.921 0.071 RESID 44 (I): C 176.060 176.060 174.104 1.956 RESID 44 (I): CA 58.980 58.980 60.332 -1.352 RESID 44 (I): CB 41.420 41.420 41.306 0.114 RESID 44 (I): H 9.030 9.030 8.153 0.877 RESID 45 (F): N 125.390 125.390 127.662 -2.272 RESID 45 (F): HA 5.045 5.045 5.030 0.015 RESID 45 (F): C 174.470 174.470 174.724 -0.254 RESID 45 (F): CA 57.020 57.020 56.247 0.773 RESID 45 (F): CB 43.760 43.760 42.973 0.787 RESID 45 (F): H 8.830 8.830 8.652 0.178 RESID 46 (A): N 132.200 132.200 130.912 1.288 RESID 46 (A): HA 3.690 3.690 3.726 -0.036 RESID 46 (A): C 177.290 177.290 177.416 -0.126 RESID 46 (A): CA 52.540 52.540 52.575 -0.035 RESID 46 (A): CB 16.570 16.570 16.417 0.153 RESID 46 (A): H 8.810 8.810 8.652 0.158 RESID 47 (G): N 102.340 102.340 104.685 -2.345 RESID 47 (G): C 173.810 173.810 174.501 -0.691 RESID 47 (G): CA 45.350 45.350 45.275 0.075 RESID 47 (G): H 8.130 8.130 8.461 -0.331 RESID 48 (K): N 121.570 121.570 121.859 -0.289 RESID 48 (K): HA 4.622 4.622 4.682 -0.060 RESID 48 (K): C 174.700 174.700 175.379 -0.679 RESID 48 (K): CA 54.550 54.550 54.313 0.237 RESID 48 (K): CB 34.530 34.530 34.319 0.211 RESID 48 (K): H 7.980 7.980 7.853 0.127 RESID 49 (Q): N 122.410 122.410 121.451 0.959 RESID 49 (Q): HA 4.560 4.560 4.516 0.044 RESID 49 (Q): C 175.670 175.670 175.788 -0.118 RESID 49 (Q): CA 55.740 55.740 55.987 -0.247 RESID 49 (Q): CB 29.000 29.000 29.482 -0.482 RESID 49 (Q): H 8.600 8.600 8.453 0.147 RESID 50 (L): N 125.520 125.520 126.892 -1.372 RESID 50 (L): HA 4.090 4.090 4.107 -0.017 RESID 50 (L): C 176.660 176.660 175.590 1.070 RESID 50 (L): CA 54.240 54.240 53.579 0.661 RESID 50 (L): CB 41.570 41.570 42.247 -0.677 RESID 50 (L): H 8.530 8.530 8.438 0.092 RESID 51 (E): N 122.940 122.940 123.787 -0.847 RESID 51 (E): HA 4.488 4.488 4.491 -0.003 RESID 51 (E): C 175.870 175.870 177.186 -1.316 RESID 51 (E): CA 55.960 55.960 55.094 0.866 RESID 51 (E): CB 31.570 31.570 32.482 -0.912 RESID 51 (E): H 8.400 8.400 8.286 0.114 RESID 52 (D): N 120.030 120.030 125.866 -5.836 RESID 52 (D): HA 4.359 4.359 4.474 -0.115 RESID 52 (D): C 177.330 177.330 177.545 -0.215 RESID 52 (D): CA 56.960 56.960 57.572 -0.612 RESID 52 (D): CB 40.850 40.850 40.682 0.168 RESID 52 (D): H 8.160 8.160 8.740 -0.580 RESID 53 (G): N 106.660 106.660 105.026 1.634 RESID 53 (G): C 174.870 174.870 174.230 0.640 RESID 53 (G): CA 45.170 45.170 44.934 0.236 RESID 53 (G): H 9.390 9.390 8.574 0.816 RESID 54 (R): N 119.050 119.050 121.027 -1.977 RESID 54 (R): HA 4.695 4.695 4.700 -0.005 RESID 54 (R): C 175.350 175.350 175.264 0.086 RESID 54 (R): CA 54.390 54.390 54.539 -0.149 RESID 54 (R): CB 32.650 32.650 33.435 -0.785 RESID 54 (R): H 7.460 7.460 7.550 -0.090 RESID 55 (T): N 108.400 108.400 111.162 -2.762 RESID 55 (T): HA 5.240 5.240 5.208 0.032 RESID 55 (T): C 176.560 176.560 176.147 0.413 RESID 55 (T): CA 59.690 59.690 59.910 -0.220 RESID 55 (T): CB 72.260 72.260 71.518 0.742 RESID 55 (T): H 8.730 8.730 8.926 -0.196 RESID 56 (L): N 117.920 117.920 121.236 -3.316 RESID 56 (L): HA 4.060 4.060 4.008 0.052 RESID 56 (L): C 180.810 180.810 178.954 1.856 RESID 56 (L): CA 58.710 58.710 58.232 0.478 RESID 56 (L): CB 40.370 40.370 41.679 -1.309 RESID 56 (L): H 8.140 8.140 8.824 -0.684 RESID 57 (S): N 113.330 113.330 114.762 -1.432 RESID 57 (S): HA 4.370 4.370 4.220 0.150 RESID 57 (S): C 178.310 178.310 176.882 1.428 RESID 57 (S): CA 61.080 61.080 62.116 -1.036 RESID 57 (S): CB 62.530 62.530 62.946 -0.416 RESID 57 (S): H 8.470 8.470 8.497 -0.027 RESID 58 (D): N 124.190 124.190 122.210 1.980 RESID 58 (D): HA 4.296 4.296 4.357 -0.061 RESID 58 (D): C 177.400 177.400 177.291 0.109 RESID 58 (D): CA 57.180 57.180 56.887 0.293 RESID 58 (D): CB 40.100 40.100 40.511 -0.411 RESID 58 (D): H 7.930 7.930 7.594 0.336 RESID 59 (Y): N 115.510 115.510 115.562 -0.052 RESID 59 (Y): HA 4.670 4.670 4.672 -0.002 RESID 59 (Y): C 174.700 174.700 174.577 0.123 RESID 59 (Y): CA 58.250 58.250 57.455 0.795 RESID 59 (Y): CB 40.070 40.070 38.105 1.966 RESID 59 (Y): H 7.250 7.250 7.432 -0.182 RESID 60 (N): N 115.900 115.900 115.158 0.742 RESID 60 (N): HA 4.355 4.355 4.395 -0.040 RESID 60 (N): C 174.340 174.340 174.633 -0.293 RESID 60 (N): CA 54.120 54.120 54.047 0.073 RESID 60 (N): CB 37.410 37.410 36.907 0.503 RESID 60 (N): H 8.150 8.150 7.801 0.349 RESID 61 (I): N 118.600 118.600 120.683 -2.083 RESID 61 (I): HA 3.393 3.393 3.537 -0.144 RESID 61 (I): C 174.610 174.610 175.546 -0.936 RESID 61 (I): CA 62.420 62.420 62.858 -0.438 RESID 61 (I): CB 36.740 36.740 37.122 -0.382 RESID 61 (I): H 7.250 7.250 7.907 -0.657 RESID 62 (Q): N 124.740 124.740 125.804 -1.064 RESID 62 (Q): HA 4.506 4.506 4.585 -0.079 RESID 62 (Q): C 175.970 175.970 176.140 -0.170 RESID 62 (Q): CA 53.660 53.660 53.794 -0.134 RESID 62 (Q): CB 31.650 31.650 30.727 0.923 RESID 62 (Q): H 7.610 7.610 8.308 -0.698 RESID 63 (K): N 120.300 120.300 120.059 0.241 RESID 63 (K): HA 4.001 4.001 4.220 -0.219 RESID 63 (K): C 175.810 175.810 177.827 -2.017 RESID 63 (K): CA 57.790 57.790 57.657 0.133 RESID 63 (K): CB 32.650 32.650 32.603 0.047 RESID 63 (K): H 8.490 8.490 8.503 -0.013 RESID 64 (E): N 113.950 113.950 115.800 -1.850 RESID 64 (E): HA 3.465 3.465 3.774 -0.309 RESID 64 (E): C 175.250 175.250 176.862 -1.612 RESID 64 (E): CA 57.890 57.890 58.103 -0.213 RESID 64 (E): CB 25.900 25.900 27.846 -1.946 RESID 64 (E): H 9.280 9.280 8.703 0.577 RESID 65 (S): N 114.730 114.730 118.074 -3.344 RESID 65 (S): HA 4.640 4.640 4.443 0.197 RESID 65 (S): C 172.160 172.160 173.997 -1.837 RESID 65 (S): CA 60.890 60.890 60.510 0.380 RESID 65 (S): CB 64.910 64.910 63.991 0.919 RESID 65 (S): H 7.670 7.670 7.369 0.301 RESID 66 (T): N 117.110 117.110 119.687 -2.577 RESID 66 (T): HA 5.270 5.270 5.248 0.022 RESID 66 (T): C 173.950 173.950 174.001 -0.051 RESID 66 (T): CA 62.340 62.340 61.663 0.676 RESID 66 (T): CB 70.080 70.080 70.883 -0.803 RESID 66 (T): H 8.730 8.730 8.551 0.179 RESID 67 (L): N 127.110 127.110 126.281 0.829 RESID 67 (L): HA 5.060 5.060 5.091 -0.031 RESID 67 (L): C 175.770 175.770 175.085 0.685 RESID 67 (L): CA 53.900 53.900 53.957 -0.057 RESID 67 (L): CB 44.260 44.260 44.918 -0.658 RESID 67 (L): H 9.410 9.410 9.130 0.280 RESID 68 (H): N 118.380 118.380 121.897 -3.517 RESID 68 (H): HA 5.240 5.240 5.370 -0.130 RESID 68 (H): C 173.150 173.150 174.169 -1.019 RESID 68 (H): CA 55.000 55.000 53.940 1.060 RESID 68 (H): CB 30.530 30.530 31.115 -0.585 RESID 68 (H): H 9.230 9.230 9.210 0.020 RESID 69 (L): N 124.460 124.460 130.759 -6.299 RESID 69 (L): HA 5.190 5.190 4.863 0.327 RESID 69 (L): C 175.270 175.270 174.278 0.992 RESID 69 (L): CA 53.890 53.890 53.812 0.078 RESID 69 (L): CB 44.380 44.380 43.944 0.436 RESID 69 (L): H 8.340 8.340 8.381 -0.041 RESID 70 (V): N 126.940 126.940 125.560 1.380 RESID 70 (V): HA 4.350 4.350 4.306 0.044 RESID 70 (V): C 174.000 174.000 174.549 -0.549 RESID 70 (V): CA 60.800 60.800 60.505 0.295 RESID 70 (V): CB 34.910 34.910 35.023 -0.113 RESID 70 (V): H 9.200 9.200 8.960 0.240 RESID 71 (L): N 123.130 123.130 125.180 -2.050 RESID 71 (L): HA 5.060 5.060 5.328 -0.268 RESID 71 (L): C 177.830 177.830 177.106 0.724 RESID 71 (L): CA 53.940 53.940 53.030 0.910 RESID 71 (L): CB 42.850 42.850 42.910 -0.060 RESID 71 (L): H 8.120 8.120 8.377 -0.257 RESID 72 (R): N 123.490 123.490 124.313 -0.823 RESID 72 (R): HA 4.301 4.301 4.425 -0.124 RESID 72 (R): C 175.350 175.350 175.952 -0.602 RESID 72 (R): CA 55.610 55.610 55.946 -0.336 RESID 72 (R): CB 31.350 31.350 30.436 0.914 RESID 72 (R): H 8.580 8.580 8.228 0.352 N HA C CA CB H RESID 3 (I): 0.132 -0.325 -1.000 0.376 0.127 0.632 RESID 4 (F): -1.311 0.014 0.261 -0.516 -0.986 -0.021 RESID 5 (V): -1.156 0.013 0.489 -0.754 -0.216 -0.102 RESID 6 (K): -0.906 -0.080 1.144 0.291 -1.320 -0.565 RESID 7 (T): -1.577 0.299 0.895 -0.194 -0.044 -0.117 RESID 8 (L): -3.361 0.014 1.811 0.278 -0.105 0.390 RESID 9 (T): -1.327 0.104 -0.065 -0.014 0.433 0.125 RESID 10 (G): -2.136 ----- 0.128 0.290 ----- -0.554 RESID 11 (K): 1.045 -0.260 0.651 1.118 -0.357 -0.431 RESID 12 (T): 1.346 -0.103 -0.329 0.853 -0.106 0.349 RESID 13 (I): 5.373 -0.255 0.367 0.689 -0.087 0.267 RESID 14 (T): 0.466 0.039 -0.012 -0.410 -0.043 0.266 RESID 15 (L): 0.663 -0.011 -1.456 0.315 2.019 0.059 RESID 16 (E): 1.626 -0.291 0.617 -0.410 -1.886 -0.310 RESID 17 (V): -0.141 -0.202 -0.090 -0.613 0.822 0.170 RESID 18 (E): -2.641 0.245 0.780 0.707 -1.588 -0.131 RESID 19 (P): ----- -0.103 -2.176 0.096 -0.002 ----- RESID 20 (S): -6.833 -0.004 0.134 -0.940 0.268 -0.974 RESID 21 (D): 0.153 0.018 0.565 0.994 -0.974 0.272 RESID 22 (T): -3.883 -0.006 0.795 -1.189 0.669 -0.350 RESID 23 (I): -1.195 -0.146 1.521 -0.379 -2.315 -0.032 RESID 24 (E): -0.663 -0.175 -0.383 0.203 -1.126 1.594 RESID 25 (N): 3.992 -0.102 0.615 0.450 0.021 0.053 RESID 26 (V): 0.598 -0.262 0.376 1.391 -0.304 0.745 RESID 27 (K): -0.633 0.368 1.475 -0.175 1.605 0.542 RESID 28 (A): 0.933 0.096 1.111 0.216 -0.632 -0.205 RESID 29 (K): 1.177 0.163 1.287 0.509 0.884 0.306 RESID 30 (I): 0.469 -0.111 1.115 0.559 -1.061 0.207 RESID 31 (Q): 2.239 -0.189 0.897 0.814 -0.836 0.528 RESID 32 (D): 1.370 -0.062 -0.778 0.570 -0.242 0.199 RESID 33 (K): -2.324 0.042 0.340 0.455 0.574 -0.005 RESID 34 (E): -3.512 0.208 0.817 -0.938 1.661 0.477 RESID 35 (G): 0.685 ----- -0.214 0.763 ----- 0.544 RESID 36 (I): 2.298 -0.120 -0.075 1.057 2.696 -1.316 RESID 37 (P): ----- 0.084 0.516 -0.488 0.754 ----- RESID 38 (P): ----- -0.108 -0.150 0.689 0.966 ----- RESID 39 (D): -4.625 0.008 -0.321 -0.856 -1.148 0.106 RESID 40 (Q): -0.394 0.223 -0.621 -1.061 1.359 0.303 RESID 41 (Q): -1.671 -0.227 1.800 1.111 2.102 -0.031 RESID 42 (R): -3.555 -0.104 0.292 0.213 -0.317 -0.315 RESID 43 (L): -2.926 ----- 1.057 -1.455 0.938 0.074 RESID 44 (I): -3.901 0.071 1.956 -1.352 0.114 0.877 RESID 45 (F): -2.272 0.015 -0.254 0.773 0.787 0.178 RESID 46 (A): 1.288 -0.036 -0.126 -0.035 0.153 0.158 RESID 47 (G): -2.345 ----- -0.691 0.075 ----- -0.331 RESID 48 (K): -0.289 -0.060 -0.679 0.237 0.211 0.127 RESID 49 (Q): 0.959 0.044 -0.118 -0.247 -0.482 0.147 RESID 50 (L): -1.372 -0.017 1.070 0.661 -0.677 0.092 RESID 51 (E): -0.847 -0.003 -1.316 0.866 -0.912 0.114 RESID 52 (D): -5.836 -0.115 -0.215 -0.612 0.168 -0.580 RESID 53 (G): 1.634 ----- 0.640 0.236 ----- 0.816 RESID 54 (R): -1.977 -0.005 0.086 -0.149 -0.785 -0.090 RESID 55 (T): -2.762 0.032 0.413 -0.220 0.742 -0.196 RESID 56 (L): -3.316 0.052 1.856 0.478 -1.309 -0.684 RESID 57 (S): -1.432 0.150 1.428 -1.036 -0.416 -0.027 RESID 58 (D): 1.980 -0.061 0.109 0.293 -0.411 0.336 RESID 59 (Y): -0.052 -0.002 0.123 0.795 1.966 -0.182 RESID 60 (N): 0.742 -0.040 -0.293 0.073 0.503 0.349 RESID 61 (I): -2.083 -0.144 -0.936 -0.438 -0.382 -0.657 RESID 62 (Q): -1.064 -0.079 -0.170 -0.134 0.923 -0.698 RESID 63 (K): 0.241 -0.219 -2.017 0.133 0.047 -0.013 RESID 64 (E): -1.850 -0.309 -1.612 -0.213 -1.946 0.577 RESID 65 (S): -3.344 0.197 -1.837 0.380 0.919 0.301 RESID 66 (T): -2.577 0.022 -0.051 0.676 -0.803 0.179 RESID 67 (L): 0.829 -0.031 0.685 -0.057 -0.658 0.280 RESID 68 (H): -3.517 -0.130 -1.019 1.060 -0.585 0.020 RESID 69 (L): -6.299 0.327 0.992 0.078 0.436 -0.041 RESID 70 (V): 1.380 0.044 -0.549 0.295 -0.113 0.240 RESID 71 (L): -2.050 -0.268 0.724 0.910 -0.060 -0.257 RESID 72 (R): -0.823 -0.124 -0.602 -0.336 0.914 0.352 DATA CS_STAT_INFO N RMS: 2.494 ppm Count: 68 Average Difference: 0.872 +/- 2.355 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 74 Average Difference: -0.006 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 71 Average Difference: -0.173 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 0.656 ppm Count: 71 Average Difference: -0.117 +/- 0.651 ppm DATA CS_STAT_INFO CB RMS: 0.992 ppm Count: 67 Average Difference: -0.008 +/- 0.999 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 68 Average Difference: -0.069 +/- 0.454 ppm ############################################################################ For conformer 234: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.351 1.869 RESID 2 (Q): HA 5.249 5.249 5.359 -0.110 RESID 2 (Q): C 175.920 175.920 174.787 1.133 RESID 2 (Q): CA 55.080 55.080 54.674 0.406 RESID 2 (Q): CB 30.760 30.760 31.012 -0.252 RESID 2 (Q): H 8.900 8.900 8.407 0.493 RESID 3 (I): N 115.340 115.340 118.228 -2.888 RESID 3 (I): HA 4.213 4.213 4.285 -0.072 RESID 3 (I): C 172.450 172.450 173.217 -0.767 RESID 3 (I): CA 59.570 59.570 58.766 0.805 RESID 3 (I): CB 42.210 42.210 41.840 0.370 RESID 3 (I): H 8.320 8.320 8.719 -0.399 RESID 4 (F): N 118.110 118.110 118.031 0.079 RESID 4 (F): HA 5.630 5.630 5.758 -0.128 RESID 4 (F): C 175.320 175.320 175.647 -0.327 RESID 4 (F): CA 55.210 55.210 55.358 -0.148 RESID 4 (F): CB 41.480 41.480 42.249 -0.769 RESID 4 (F): H 8.610 8.610 8.269 0.341 RESID 5 (V): N 121.000 121.000 116.263 4.737 RESID 5 (V): HA 4.725 4.725 5.212 -0.487 RESID 5 (V): C 174.870 174.870 174.190 0.680 RESID 5 (V): CA 60.620 60.620 60.202 0.418 RESID 5 (V): CB 34.230 34.230 34.600 -0.370 RESID 5 (V): H 9.300 9.300 8.987 0.313 RESID 6 (K): N 127.520 127.520 128.817 -1.297 RESID 6 (K): HA 5.367 5.367 5.528 -0.161 RESID 6 (K): C 177.140 177.140 176.339 0.801 RESID 6 (K): CA 54.520 54.520 53.945 0.575 RESID 6 (K): CB 35.050 35.050 36.312 -1.262 RESID 6 (K): H 8.820 8.820 9.269 -0.449 RESID 7 (T): N 115.400 115.400 118.245 -2.845 RESID 7 (T): HA 4.970 4.970 4.948 0.022 RESID 7 (T): C 176.910 176.910 176.131 0.779 RESID 7 (T): CA 60.470 60.470 60.668 -0.198 RESID 7 (T): CB 70.630 70.630 70.658 -0.028 RESID 7 (T): H 8.730 8.730 9.006 -0.276 RESID 8 (L): N 121.330 121.330 122.961 -1.631 RESID 8 (L): HA 4.310 4.310 4.136 0.174 RESID 8 (L): C 178.800 178.800 176.820 1.980 RESID 8 (L): CA 57.580 57.580 57.838 -0.258 RESID 8 (L): CB 41.970 41.970 42.238 -0.268 RESID 8 (L): H 9.100 9.100 8.740 0.360 RESID 9 (T): N 105.590 105.590 106.176 -0.586 RESID 9 (T): HA 4.428 4.428 4.273 0.155 RESID 9 (T): C 175.520 175.520 175.453 0.067 RESID 9 (T): CA 61.400 61.400 62.241 -0.841 RESID 9 (T): CB 69.140 69.140 68.295 0.845 RESID 9 (T): H 7.630 7.630 7.694 -0.064 RESID 10 (G): N 108.890 108.890 110.085 -1.195 RESID 10 (G): C 174.070 174.070 174.060 0.010 RESID 10 (G): CA 45.460 45.460 45.064 0.396 RESID 10 (G): H 7.810 7.810 8.004 -0.194 RESID 11 (K): N 121.600 121.600 121.500 0.100 RESID 11 (K): HA 4.361 4.361 4.532 -0.171 RESID 11 (K): C 175.940 175.940 175.603 0.337 RESID 11 (K): CA 56.280 56.280 55.367 0.913 RESID 11 (K): CB 33.200 33.200 34.041 -0.841 RESID 11 (K): H 7.280 7.280 7.843 -0.563 RESID 12 (T): N 120.440 120.440 119.712 0.728 RESID 12 (T): HA 5.046 5.046 4.952 0.094 RESID 12 (T): C 174.320 174.320 173.892 0.428 RESID 12 (T): CA 62.390 62.390 61.542 0.848 RESID 12 (T): CB 69.910 69.910 70.009 -0.099 RESID 12 (T): H 8.650 8.650 8.463 0.187 RESID 13 (I): N 127.110 127.110 128.311 -1.201 RESID 13 (I): HA 4.544 4.544 4.479 0.065 RESID 13 (I): C 175.220 175.220 175.667 -0.447 RESID 13 (I): CA 59.980 59.980 59.957 0.023 RESID 13 (I): CB 40.950 40.950 41.039 -0.089 RESID 13 (I): H 9.450 9.450 9.218 0.232 RESID 14 (T): N 121.520 121.520 119.597 1.923 RESID 14 (T): HA 4.964 4.964 4.812 0.152 RESID 14 (T): C 173.790 173.790 174.032 -0.242 RESID 14 (T): CA 61.940 61.940 61.886 0.054 RESID 14 (T): CB 69.650 69.650 69.338 0.312 RESID 14 (T): H 8.710 8.710 8.627 0.083 RESID 15 (L): N 124.800 124.800 125.532 -0.732 RESID 15 (L): HA 4.780 4.780 4.762 0.018 RESID 15 (L): C 174.670 174.670 175.005 -0.335 RESID 15 (L): CA 52.830 52.830 53.846 -1.016 RESID 15 (L): CB 47.070 47.070 45.114 1.956 RESID 15 (L): H 8.710 8.710 8.988 -0.278 RESID 16 (E): N 122.160 122.160 124.103 -1.943 RESID 16 (E): HA 4.917 4.917 5.159 -0.242 RESID 16 (E): C 175.860 175.860 176.120 -0.260 RESID 16 (E): CA 54.820 54.820 55.239 -0.419 RESID 16 (E): CB 29.450 29.450 30.714 -1.264 RESID 16 (E): H 8.140 8.140 8.674 -0.534 RESID 17 (V): N 117.210 117.210 122.380 -5.170 RESID 17 (V): HA 4.714 4.714 5.155 -0.441 RESID 17 (V): C 174.160 174.160 174.780 -0.620 RESID 17 (V): CA 58.430 58.430 59.036 -0.606 RESID 17 (V): CB 36.400 36.400 35.459 0.942 RESID 17 (V): H 8.900 8.900 8.751 0.149 RESID 18 (E): N 118.990 118.990 120.862 -1.872 RESID 18 (E): HA 5.079 5.079 4.869 0.210 RESID 18 (E): C 176.160 176.160 176.020 0.140 RESID 18 (E): CA 52.720 52.720 52.849 -0.129 RESID 18 (E): CB 30.310 30.310 30.433 -0.123 RESID 18 (E): H 8.640 8.640 9.424 -0.784 RESID 19 (P): HA 4.141 4.141 4.250 -0.108 RESID 19 (P): C 175.310 175.310 177.418 -2.108 RESID 19 (P): CA 65.470 65.470 65.645 -0.175 RESID 19 (P): CB 31.950 31.950 31.889 0.061 RESID 20 (S): N 103.400 103.400 109.578 -6.178 RESID 20 (S): HA 4.370 4.370 4.328 0.042 RESID 20 (S): C 174.660 174.660 174.626 0.034 RESID 20 (S): CA 57.400 57.400 58.323 -0.923 RESID 20 (S): CB 63.370 63.370 62.597 0.773 RESID 20 (S): H 7.040 7.040 8.346 -1.306 RESID 21 (D): N 123.480 123.480 125.079 -1.599 RESID 21 (D): HA 4.695 4.695 4.624 0.071 RESID 21 (D): C 176.360 176.360 176.108 0.252 RESID 21 (D): CA 55.700 55.700 55.648 0.052 RESID 21 (D): CB 40.800 40.800 41.265 -0.465 RESID 21 (D): H 8.030 8.030 8.139 -0.109 RESID 22 (T): N 108.800 108.800 112.303 -3.503 RESID 22 (T): HA 4.920 4.920 5.035 -0.115 RESID 22 (T): C 176.750 176.750 176.601 0.149 RESID 22 (T): CA 59.690 59.690 60.608 -0.918 RESID 22 (T): CB 71.200 71.200 70.993 0.207 RESID 22 (T): H 7.900 7.900 8.024 -0.124 RESID 23 (I): N 121.190 121.190 123.893 -2.703 RESID 23 (I): HA 3.657 3.657 3.596 0.061 RESID 23 (I): C 179.040 179.040 177.728 1.312 RESID 23 (I): CA 62.260 62.260 63.975 -1.715 RESID 23 (I): CB 34.350 34.350 36.060 -1.710 RESID 23 (I): H 8.560 8.560 9.091 -0.531 RESID 24 (E): N 120.830 120.830 120.144 0.686 RESID 24 (E): HA 3.917 3.917 3.835 0.082 RESID 24 (E): C 178.640 178.640 178.583 0.057 RESID 24 (E): CA 60.220 60.220 60.017 0.204 RESID 24 (E): CB 28.280 28.280 29.430 -1.150 RESID 24 (E): H 9.760 9.760 8.164 1.596 RESID 25 (N): N 120.570 120.570 117.878 2.692 RESID 25 (N): HA 4.525 4.525 4.482 0.043 RESID 25 (N): C 178.380 178.380 177.908 0.472 RESID 25 (N): CA 56.060 56.060 56.064 -0.004 RESID 25 (N): CB 38.450 38.450 38.578 -0.128 RESID 25 (N): H 7.920 7.920 7.854 0.066 RESID 26 (V): N 121.710 121.710 120.498 1.212 RESID 26 (V): HA 3.397 3.397 3.641 -0.244 RESID 26 (V): C 177.950 177.950 178.084 -0.134 RESID 26 (V): CA 67.660 67.660 66.412 1.248 RESID 26 (V): CB 30.840 30.840 30.918 -0.078 RESID 26 (V): H 8.070 8.070 8.498 -0.428 RESID 27 (K): N 118.860 118.860 119.842 -0.982 RESID 27 (K): HA 4.580 4.580 4.011 0.569 RESID 27 (K): C 180.550 180.550 179.127 1.423 RESID 27 (K): CA 59.250 59.250 59.718 -0.468 RESID 27 (K): CB 33.730 33.730 32.172 1.558 RESID 27 (K): H 8.560 8.560 8.605 -0.045 RESID 28 (A): N 123.440 123.440 122.160 1.280 RESID 28 (A): HA 4.160 4.160 4.130 0.030 RESID 28 (A): C 180.300 180.300 179.108 1.192 RESID 28 (A): CA 55.370 55.370 54.951 0.419 RESID 28 (A): CB 17.710 17.710 18.381 -0.671 RESID 28 (A): H 8.060 8.060 8.520 -0.460 RESID 29 (K): N 119.940 119.940 119.536 0.404 RESID 29 (K): HA 4.207 4.207 4.021 0.186 RESID 29 (K): C 180.320 180.320 179.034 1.286 RESID 29 (K): CA 59.650 59.650 59.468 0.182 RESID 29 (K): CB 33.290 33.290 32.374 0.916 RESID 29 (K): H 7.850 7.850 8.017 -0.167 RESID 30 (I): N 121.080 121.080 120.986 0.094 RESID 30 (I): HA 3.507 3.507 3.596 -0.089 RESID 30 (I): C 178.310 178.310 177.519 0.791 RESID 30 (I): CA 66.150 66.150 65.953 0.197 RESID 30 (I): CB 36.800 36.800 37.798 -0.998 RESID 30 (I): H 8.280 8.280 8.306 -0.026 RESID 31 (Q): N 123.490 123.490 120.058 3.432 RESID 31 (Q): HA 3.829 3.829 4.005 -0.176 RESID 31 (Q): C 178.890 178.890 178.741 0.149 RESID 31 (Q): CA 60.000 60.000 59.358 0.642 RESID 31 (Q): CB 27.720 27.720 28.430 -0.710 RESID 31 (Q): H 8.580 8.580 8.011 0.569 RESID 32 (D): N 119.360 119.360 119.329 0.031 RESID 32 (D): HA 4.354 4.354 4.457 -0.103 RESID 32 (D): C 177.250 177.250 177.933 -0.683 RESID 32 (D): CA 57.190 57.190 56.539 0.651 RESID 32 (D): CB 40.580 40.580 40.945 -0.365 RESID 32 (D): H 8.010 8.010 8.180 -0.170 RESID 33 (K): N 115.130 115.130 118.882 -3.752 RESID 33 (K): HA 4.337 4.337 4.234 0.103 RESID 33 (K): C 177.870 177.870 178.326 -0.456 RESID 33 (K): CA 58.050 58.050 58.317 -0.267 RESID 33 (K): CB 34.170 34.170 33.412 0.758 RESID 33 (K): H 7.430 7.430 7.848 -0.418 RESID 34 (E): N 113.870 113.870 114.303 -0.433 RESID 34 (E): HA 4.625 4.625 4.535 0.090 RESID 34 (E): C 177.840 177.840 176.097 1.743 RESID 34 (E): CA 55.170 55.170 55.789 -0.619 RESID 34 (E): CB 32.660 32.660 31.259 1.401 RESID 34 (E): H 8.740 8.740 8.152 0.588 RESID 35 (G): N 108.650 108.650 108.466 0.184 RESID 35 (G): C 173.960 173.960 174.756 -0.796 RESID 35 (G): CA 46.080 46.080 45.624 0.456 RESID 35 (G): H 8.530 8.530 7.917 0.613 RESID 36 (I): N 119.880 119.880 121.603 -1.723 RESID 36 (I): HA 4.445 4.445 4.176 0.269 RESID 36 (I): C 173.590 173.590 174.028 -0.438 RESID 36 (I): CA 57.750 57.750 58.081 -0.331 RESID 36 (I): CB 40.580 40.580 36.560 4.020 RESID 36 (I): H 6.150 6.150 7.479 -1.329 RESID 37 (P): HA 4.634 4.634 4.775 -0.141 RESID 37 (P): C 176.940 176.940 175.964 0.976 RESID 37 (P): CA 61.660 61.660 61.405 0.255 RESID 37 (P): CB 31.850 31.850 31.522 0.328 RESID 38 (P): HA 4.117 4.117 4.118 -0.001 RESID 38 (P): C 178.320 178.320 178.692 -0.372 RESID 38 (P): CA 66.260 66.260 65.932 0.328 RESID 38 (P): CB 32.890 32.890 31.904 0.986 RESID 39 (D): N 113.380 113.380 115.576 -2.196 RESID 39 (D): HA 4.430 4.430 4.390 0.040 RESID 39 (D): C 177.090 177.090 177.597 -0.507 RESID 39 (D): CA 55.640 55.640 56.938 -1.298 RESID 39 (D): CB 39.540 39.540 40.389 -0.849 RESID 39 (D): H 8.550 8.550 8.871 -0.321 RESID 40 (Q): N 116.780 116.780 116.514 0.266 RESID 40 (Q): HA 4.464 4.464 4.292 0.172 RESID 40 (Q): C 175.380 175.380 175.025 0.355 RESID 40 (Q): CA 55.640 55.640 55.934 -0.294 RESID 40 (Q): CB 30.140 30.140 29.370 0.770 RESID 40 (Q): H 7.820 7.820 7.588 0.232 RESID 41 (Q): N 117.720 117.720 116.926 0.794 RESID 41 (Q): HA 4.244 4.244 5.129 -0.885 RESID 41 (Q): C 176.300 176.300 174.698 1.602 RESID 41 (Q): CA 56.470 56.470 53.959 2.511 RESID 41 (Q): CB 31.650 31.650 32.102 -0.452 RESID 41 (Q): H 7.480 7.480 7.464 0.016 RESID 42 (R): N 122.680 122.680 120.283 2.397 RESID 42 (R): HA 4.500 4.500 4.756 -0.256 RESID 42 (R): C 174.050 174.050 174.373 -0.323 RESID 42 (R): CA 55.050 55.050 54.409 0.641 RESID 42 (R): CB 31.750 31.750 33.563 -1.813 RESID 42 (R): H 8.530 8.530 8.406 0.124 RESID 43 (L): N 124.040 124.040 121.885 2.155 RESID 43 (L): C 175.290 175.290 175.629 -0.339 RESID 43 (L): CA 52.980 52.980 53.627 -0.647 RESID 43 (L): CB 45.790 45.790 44.796 0.994 RESID 43 (L): H 8.820 8.820 8.680 0.140 RESID 44 (I): N 121.920 121.920 120.797 1.123 RESID 44 (I): HA 4.992 4.992 5.177 -0.185 RESID 44 (I): C 176.060 176.060 174.271 1.789 RESID 44 (I): CA 58.980 58.980 60.437 -1.457 RESID 44 (I): CB 41.420 41.420 42.265 -0.845 RESID 44 (I): H 9.030 9.030 8.501 0.529 RESID 45 (F): N 125.390 125.390 125.953 -0.563 RESID 45 (F): HA 5.045 5.045 5.004 0.041 RESID 45 (F): C 174.470 174.470 174.313 0.157 RESID 45 (F): CA 57.020 57.020 56.803 0.217 RESID 45 (F): CB 43.760 43.760 43.067 0.693 RESID 45 (F): H 8.830 8.830 8.828 0.002 RESID 46 (A): N 132.200 132.200 129.306 2.894 RESID 46 (A): HA 3.690 3.690 3.541 0.149 RESID 46 (A): C 177.290 177.290 177.333 -0.043 RESID 46 (A): CA 52.540 52.540 52.919 -0.379 RESID 46 (A): CB 16.570 16.570 16.820 -0.250 RESID 46 (A): H 8.810 8.810 8.465 0.345 RESID 47 (G): N 102.340 102.340 103.638 -1.298 RESID 47 (G): C 173.810 173.810 174.442 -0.632 RESID 47 (G): CA 45.350 45.350 45.305 0.045 RESID 47 (G): H 8.130 8.130 8.306 -0.176 RESID 48 (K): N 121.570 121.570 121.816 -0.246 RESID 48 (K): HA 4.622 4.622 4.640 -0.018 RESID 48 (K): C 174.700 174.700 175.313 -0.613 RESID 48 (K): CA 54.550 54.550 54.909 -0.359 RESID 48 (K): CB 34.530 34.530 34.394 0.136 RESID 48 (K): H 7.980 7.980 7.933 0.047 RESID 49 (Q): N 122.410 122.410 123.419 -1.009 RESID 49 (Q): HA 4.560 4.560 4.570 -0.010 RESID 49 (Q): C 175.670 175.670 175.362 0.308 RESID 49 (Q): CA 55.740 55.740 55.647 0.093 RESID 49 (Q): CB 29.000 29.000 29.478 -0.478 RESID 49 (Q): H 8.600 8.600 8.526 0.074 RESID 50 (L): N 125.520 125.520 124.995 0.525 RESID 50 (L): HA 4.090 4.090 4.406 -0.316 RESID 50 (L): C 176.660 176.660 176.163 0.497 RESID 50 (L): CA 54.240 54.240 53.945 0.295 RESID 50 (L): CB 41.570 41.570 42.329 -0.759 RESID 50 (L): H 8.530 8.530 8.684 -0.154 RESID 51 (E): N 122.940 122.940 123.106 -0.166 RESID 51 (E): HA 4.488 4.488 4.560 -0.072 RESID 51 (E): C 175.870 175.870 176.579 -0.709 RESID 51 (E): CA 55.960 55.960 55.394 0.566 RESID 51 (E): CB 31.570 31.570 31.957 -0.387 RESID 51 (E): H 8.400 8.400 8.516 -0.116 RESID 52 (D): N 120.030 120.030 125.024 -4.994 RESID 52 (D): HA 4.359 4.359 4.445 -0.086 RESID 52 (D): C 177.330 177.330 178.071 -0.741 RESID 52 (D): CA 56.960 56.960 57.616 -0.656 RESID 52 (D): CB 40.850 40.850 40.703 0.147 RESID 52 (D): H 8.160 8.160 8.828 -0.668 RESID 53 (G): N 106.660 106.660 105.744 0.916 RESID 53 (G): C 174.870 174.870 174.747 0.123 RESID 53 (G): CA 45.170 45.170 44.966 0.204 RESID 53 (G): H 9.390 9.390 8.515 0.875 RESID 54 (R): N 119.050 119.050 119.983 -0.933 RESID 54 (R): HA 4.695 4.695 4.634 0.061 RESID 54 (R): C 175.350 175.350 174.997 0.353 RESID 54 (R): CA 54.390 54.390 55.145 -0.755 RESID 54 (R): CB 32.650 32.650 33.222 -0.572 RESID 54 (R): H 7.460 7.460 7.580 -0.120 RESID 55 (T): N 108.400 108.400 112.352 -3.952 RESID 55 (T): HA 5.240 5.240 5.250 -0.010 RESID 55 (T): C 176.560 176.560 176.203 0.357 RESID 55 (T): CA 59.690 59.690 60.041 -0.351 RESID 55 (T): CB 72.260 72.260 70.916 1.344 RESID 55 (T): H 8.730 8.730 9.374 -0.644 RESID 56 (L): N 117.920 117.920 122.294 -4.374 RESID 56 (L): HA 4.060 4.060 3.960 0.100 RESID 56 (L): C 180.810 180.810 178.824 1.986 RESID 56 (L): CA 58.710 58.710 58.529 0.181 RESID 56 (L): CB 40.370 40.370 41.252 -0.882 RESID 56 (L): H 8.140 8.140 8.420 -0.280 RESID 57 (S): N 113.330 113.330 115.069 -1.739 RESID 57 (S): HA 4.370 4.370 4.106 0.264 RESID 57 (S): C 178.310 178.310 176.737 1.573 RESID 57 (S): CA 61.080 61.080 62.174 -1.094 RESID 57 (S): CB 62.530 62.530 62.412 0.118 RESID 57 (S): H 8.470 8.470 8.060 0.410 RESID 58 (D): N 124.190 124.190 121.793 2.397 RESID 58 (D): HA 4.296 4.296 4.308 -0.012 RESID 58 (D): C 177.400 177.400 177.048 0.352 RESID 58 (D): CA 57.180 57.180 56.707 0.473 RESID 58 (D): CB 40.100 40.100 40.384 -0.284 RESID 58 (D): H 7.930 7.930 7.872 0.058 RESID 59 (Y): N 115.510 115.510 115.663 -0.153 RESID 59 (Y): HA 4.670 4.670 4.612 0.058 RESID 59 (Y): C 174.700 174.700 174.743 -0.043 RESID 59 (Y): CA 58.250 58.250 57.414 0.836 RESID 59 (Y): CB 40.070 40.070 38.193 1.877 RESID 59 (Y): H 7.250 7.250 7.169 0.081 RESID 60 (N): N 115.900 115.900 116.240 -0.340 RESID 60 (N): HA 4.355 4.355 4.318 0.037 RESID 60 (N): C 174.340 174.340 174.451 -0.111 RESID 60 (N): CA 54.120 54.120 54.418 -0.298 RESID 60 (N): CB 37.410 37.410 36.589 0.821 RESID 60 (N): H 8.150 8.150 8.420 -0.270 RESID 61 (I): N 118.600 118.600 119.222 -0.622 RESID 61 (I): HA 3.393 3.393 3.880 -0.487 RESID 61 (I): C 174.610 174.610 175.168 -0.558 RESID 61 (I): CA 62.420 62.420 61.285 1.135 RESID 61 (I): CB 36.740 36.740 38.437 -1.697 RESID 61 (I): H 7.250 7.250 7.614 -0.364 RESID 62 (Q): N 124.740 124.740 125.460 -0.720 RESID 62 (Q): HA 4.506 4.506 4.845 -0.339 RESID 62 (Q): C 175.970 175.970 175.549 0.421 RESID 62 (Q): CA 53.660 53.660 53.245 0.415 RESID 62 (Q): CB 31.650 31.650 31.689 -0.039 RESID 62 (Q): H 7.610 7.610 8.042 -0.432 RESID 63 (K): N 120.300 120.300 121.105 -0.805 RESID 63 (K): HA 4.001 4.001 3.988 0.013 RESID 63 (K): C 175.810 175.810 176.941 -1.131 RESID 63 (K): CA 57.790 57.790 57.993 -0.203 RESID 63 (K): CB 32.650 32.650 31.852 0.798 RESID 63 (K): H 8.490 8.490 8.578 -0.088 RESID 64 (E): N 113.950 113.950 119.216 -5.266 RESID 64 (E): HA 3.465 3.465 3.645 -0.180 RESID 64 (E): C 175.250 175.250 175.996 -0.746 RESID 64 (E): CA 57.890 57.890 57.457 0.433 RESID 64 (E): CB 25.900 25.900 28.559 -2.659 RESID 64 (E): H 9.280 9.280 8.809 0.471 RESID 65 (S): N 114.730 114.730 115.089 -0.359 RESID 65 (S): HA 4.640 4.640 4.428 0.212 RESID 65 (S): C 172.160 172.160 173.836 -1.676 RESID 65 (S): CA 60.890 60.890 60.621 0.269 RESID 65 (S): CB 64.910 64.910 64.209 0.701 RESID 65 (S): H 7.670 7.670 7.256 0.414 RESID 66 (T): N 117.110 117.110 120.046 -2.936 RESID 66 (T): HA 5.270 5.270 5.013 0.257 RESID 66 (T): C 173.950 173.950 174.017 -0.067 RESID 66 (T): CA 62.340 62.340 61.370 0.970 RESID 66 (T): CB 70.080 70.080 70.555 -0.474 RESID 66 (T): H 8.730 8.730 8.568 0.162 RESID 67 (L): N 127.110 127.110 127.979 -0.869 RESID 67 (L): HA 5.060 5.060 4.976 0.084 RESID 67 (L): C 175.770 175.770 175.573 0.197 RESID 67 (L): CA 53.900 53.900 54.115 -0.215 RESID 67 (L): CB 44.260 44.260 43.796 0.464 RESID 67 (L): H 9.410 9.410 8.782 0.628 RESID 68 (H): N 118.380 118.380 121.721 -3.341 RESID 68 (H): HA 5.240 5.240 5.306 -0.066 RESID 68 (H): C 173.150 173.150 173.672 -0.522 RESID 68 (H): CA 55.000 55.000 53.841 1.159 RESID 68 (H): CB 30.530 30.530 32.074 -1.544 RESID 68 (H): H 9.230 9.230 8.451 0.779 RESID 69 (L): N 124.460 124.460 130.970 -6.510 RESID 69 (L): HA 5.190 5.190 5.233 -0.043 RESID 69 (L): C 175.270 175.270 174.488 0.782 RESID 69 (L): CA 53.890 53.890 53.648 0.242 RESID 69 (L): CB 44.380 44.380 43.848 0.532 RESID 69 (L): H 8.340 8.340 8.927 -0.587 RESID 70 (V): N 126.940 126.940 127.960 -1.020 RESID 70 (V): HA 4.350 4.350 4.416 -0.066 RESID 70 (V): C 174.000 174.000 174.488 -0.488 RESID 70 (V): CA 60.800 60.800 60.824 -0.024 RESID 70 (V): CB 34.910 34.910 35.114 -0.204 RESID 70 (V): H 9.200 9.200 8.267 0.933 RESID 71 (L): N 123.130 123.130 124.533 -1.403 RESID 71 (L): HA 5.060 5.060 5.156 -0.096 RESID 71 (L): C 177.830 177.830 177.166 0.664 RESID 71 (L): CA 53.940 53.940 53.743 0.197 RESID 71 (L): CB 42.850 42.850 43.585 -0.735 RESID 71 (L): H 8.120 8.120 8.473 -0.353 RESID 72 (R): N 123.490 123.490 122.475 1.015 RESID 72 (R): HA 4.301 4.301 4.424 -0.123 RESID 72 (R): C 175.350 175.350 176.819 -1.469 RESID 72 (R): CA 55.610 55.610 55.330 0.280 RESID 72 (R): CB 31.350 31.350 28.720 2.630 RESID 72 (R): H 8.580 8.580 8.600 -0.020 N HA C CA CB H RESID 3 (I): -2.888 -0.072 -0.767 0.805 0.370 -0.399 RESID 4 (F): 0.079 -0.128 -0.327 -0.148 -0.769 0.341 RESID 5 (V): 4.737 -0.487 0.680 0.418 -0.370 0.313 RESID 6 (K): -1.297 -0.161 0.801 0.575 -1.262 -0.449 RESID 7 (T): -2.845 0.022 0.779 -0.198 -0.028 -0.276 RESID 8 (L): -1.631 0.174 1.980 -0.258 -0.268 0.360 RESID 9 (T): -0.586 0.155 0.067 -0.841 0.845 -0.064 RESID 10 (G): -1.195 ----- 0.010 0.396 ----- -0.194 RESID 11 (K): 0.100 -0.171 0.337 0.913 -0.841 -0.563 RESID 12 (T): 0.728 0.094 0.428 0.848 -0.099 0.187 RESID 13 (I): -1.201 0.065 -0.447 0.023 -0.089 0.232 RESID 14 (T): 1.923 0.152 -0.242 0.054 0.312 0.083 RESID 15 (L): -0.732 0.018 -0.335 -1.016 1.956 -0.278 RESID 16 (E): -1.943 -0.242 -0.260 -0.419 -1.264 -0.534 RESID 17 (V): -5.170 -0.441 -0.620 -0.606 0.942 0.149 RESID 18 (E): -1.872 0.210 0.140 -0.129 -0.123 -0.784 RESID 19 (P): ----- -0.108 -2.108 -0.175 0.061 ----- RESID 20 (S): -6.178 0.042 0.034 -0.923 0.773 -1.306 RESID 21 (D): -1.599 0.071 0.252 0.052 -0.465 -0.109 RESID 22 (T): -3.503 -0.115 0.149 -0.918 0.207 -0.124 RESID 23 (I): -2.703 0.061 1.312 -1.715 -1.710 -0.531 RESID 24 (E): 0.686 0.082 0.057 0.204 -1.150 1.596 RESID 25 (N): 2.692 0.043 0.472 -0.004 -0.128 0.066 RESID 26 (V): 1.212 -0.244 -0.134 1.248 -0.078 -0.428 RESID 27 (K): -0.982 0.569 1.423 -0.468 1.558 -0.045 RESID 28 (A): 1.280 0.030 1.192 0.419 -0.671 -0.460 RESID 29 (K): 0.404 0.186 1.286 0.182 0.916 -0.167 RESID 30 (I): 0.094 -0.089 0.791 0.197 -0.998 -0.026 RESID 31 (Q): 3.432 -0.176 0.149 0.642 -0.710 0.569 RESID 32 (D): 0.031 -0.103 -0.683 0.651 -0.365 -0.170 RESID 33 (K): -3.752 0.103 -0.456 -0.267 0.758 -0.418 RESID 34 (E): -0.433 0.090 1.743 -0.619 1.401 0.588 RESID 35 (G): 0.184 ----- -0.796 0.456 ----- 0.613 RESID 36 (I): -1.723 0.269 -0.438 -0.331 4.020 -1.329 RESID 37 (P): ----- -0.141 0.976 0.255 0.328 ----- RESID 38 (P): ----- -0.001 -0.372 0.328 0.986 ----- RESID 39 (D): -2.196 0.040 -0.507 -1.298 -0.849 -0.321 RESID 40 (Q): 0.266 0.172 0.355 -0.294 0.770 0.232 RESID 41 (Q): 0.794 -0.885 1.602 2.511 -0.452 0.016 RESID 42 (R): 2.397 -0.256 -0.323 0.641 -1.813 0.124 RESID 43 (L): 2.155 ----- -0.339 -0.647 0.994 0.140 RESID 44 (I): 1.123 -0.185 1.789 -1.457 -0.845 0.529 RESID 45 (F): -0.563 0.041 0.157 0.217 0.693 0.002 RESID 46 (A): 2.894 0.149 -0.043 -0.379 -0.250 0.345 RESID 47 (G): -1.298 ----- -0.632 0.045 ----- -0.176 RESID 48 (K): -0.246 -0.018 -0.613 -0.359 0.136 0.047 RESID 49 (Q): -1.009 -0.010 0.308 0.093 -0.478 0.074 RESID 50 (L): 0.525 -0.316 0.497 0.295 -0.759 -0.154 RESID 51 (E): -0.166 -0.072 -0.709 0.566 -0.387 -0.116 RESID 52 (D): -4.994 -0.086 -0.741 -0.656 0.147 -0.668 RESID 53 (G): 0.916 ----- 0.123 0.204 ----- 0.875 RESID 54 (R): -0.933 0.061 0.353 -0.755 -0.572 -0.120 RESID 55 (T): -3.952 -0.010 0.357 -0.351 1.344 -0.644 RESID 56 (L): -4.374 0.100 1.986 0.181 -0.882 -0.280 RESID 57 (S): -1.739 0.264 1.573 -1.094 0.118 0.410 RESID 58 (D): 2.397 -0.012 0.352 0.473 -0.284 0.058 RESID 59 (Y): -0.153 0.058 -0.043 0.836 1.877 0.081 RESID 60 (N): -0.340 0.037 -0.111 -0.298 0.821 -0.270 RESID 61 (I): -0.622 -0.487 -0.558 1.135 -1.697 -0.364 RESID 62 (Q): -0.720 -0.339 0.421 0.415 -0.039 -0.432 RESID 63 (K): -0.805 0.013 -1.131 -0.203 0.798 -0.088 RESID 64 (E): -5.266 -0.180 -0.746 0.433 -2.659 0.471 RESID 65 (S): -0.359 0.212 -1.676 0.269 0.701 0.414 RESID 66 (T): -2.936 0.257 -0.067 0.970 -0.474 0.162 RESID 67 (L): -0.869 0.084 0.197 -0.215 0.464 0.628 RESID 68 (H): -3.341 -0.066 -0.522 1.159 -1.544 0.779 RESID 69 (L): -6.510 -0.043 0.782 0.242 0.532 -0.587 RESID 70 (V): -1.020 -0.066 -0.488 -0.024 -0.204 0.933 RESID 71 (L): -1.403 -0.096 0.664 0.197 -0.735 -0.353 RESID 72 (R): 1.015 -0.123 -1.469 0.280 2.630 -0.020 DATA CS_STAT_INFO N RMS: 2.381 ppm Count: 68 Average Difference: 0.796 +/- 2.261 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 74 Average Difference: -0.010 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 71 Average Difference: -0.127 +/- 0.843 ppm DATA CS_STAT_INFO CA RMS: 0.686 ppm Count: 71 Average Difference: -0.045 +/- 0.689 ppm DATA CS_STAT_INFO CB RMS: 1.077 ppm Count: 67 Average Difference: -0.013 +/- 1.085 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 68 Average Difference: 0.020 +/- 0.491 ppm ############################################################################ For conformer 235: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.883 1.337 RESID 2 (Q): HA 5.249 5.249 5.047 0.202 RESID 2 (Q): C 175.920 175.920 175.139 0.781 RESID 2 (Q): CA 55.080 55.080 54.870 0.210 RESID 2 (Q): CB 30.760 30.760 30.355 0.405 RESID 2 (Q): H 8.900 8.900 8.482 0.418 RESID 3 (I): N 115.340 115.340 116.256 -0.916 RESID 3 (I): HA 4.213 4.213 4.844 -0.631 RESID 3 (I): C 172.450 172.450 173.296 -0.846 RESID 3 (I): CA 59.570 59.570 59.453 0.117 RESID 3 (I): CB 42.210 42.210 41.958 0.252 RESID 3 (I): H 8.320 8.320 8.225 0.095 RESID 4 (F): N 118.110 118.110 120.568 -2.458 RESID 4 (F): HA 5.630 5.630 5.628 0.002 RESID 4 (F): C 175.320 175.320 175.079 0.241 RESID 4 (F): CA 55.210 55.210 55.703 -0.493 RESID 4 (F): CB 41.480 41.480 42.727 -1.247 RESID 4 (F): H 8.610 8.610 8.234 0.376 RESID 5 (V): N 121.000 121.000 120.438 0.562 RESID 5 (V): HA 4.725 4.725 4.879 -0.154 RESID 5 (V): C 174.870 174.870 174.804 0.066 RESID 5 (V): CA 60.620 60.620 61.442 -0.822 RESID 5 (V): CB 34.230 34.230 35.116 -0.886 RESID 5 (V): H 9.300 9.300 9.218 0.082 RESID 6 (K): N 127.520 127.520 128.160 -0.640 RESID 6 (K): HA 5.367 5.367 5.459 -0.092 RESID 6 (K): C 177.140 177.140 176.794 0.346 RESID 6 (K): CA 54.520 54.520 54.859 -0.339 RESID 6 (K): CB 35.050 35.050 34.742 0.308 RESID 6 (K): H 8.820 8.820 9.361 -0.541 RESID 7 (T): N 115.400 115.400 116.815 -1.415 RESID 7 (T): HA 4.970 4.970 4.487 0.483 RESID 7 (T): C 176.910 176.910 176.074 0.836 RESID 7 (T): CA 60.470 60.470 61.225 -0.755 RESID 7 (T): CB 70.630 70.630 70.124 0.506 RESID 7 (T): H 8.730 8.730 8.959 -0.229 RESID 8 (L): N 121.330 121.330 121.639 -0.309 RESID 8 (L): HA 4.310 4.310 4.546 -0.236 RESID 8 (L): C 178.800 178.800 177.296 1.504 RESID 8 (L): CA 57.580 57.580 56.332 1.248 RESID 8 (L): CB 41.970 41.970 42.277 -0.307 RESID 8 (L): H 9.100 9.100 8.762 0.338 RESID 9 (T): N 105.590 105.590 110.116 -4.526 RESID 9 (T): HA 4.428 4.428 4.350 0.078 RESID 9 (T): C 175.520 175.520 175.599 -0.079 RESID 9 (T): CA 61.400 61.400 61.646 -0.246 RESID 9 (T): CB 69.140 69.140 69.444 -0.304 RESID 9 (T): H 7.630 7.630 7.578 0.052 RESID 10 (G): N 108.890 108.890 111.631 -2.741 RESID 10 (G): C 174.070 174.070 173.619 0.451 RESID 10 (G): CA 45.460 45.460 45.265 0.195 RESID 10 (G): H 7.810 7.810 7.891 -0.081 RESID 11 (K): N 121.600 121.600 120.741 0.859 RESID 11 (K): HA 4.361 4.361 4.615 -0.254 RESID 11 (K): C 175.940 175.940 175.303 0.637 RESID 11 (K): CA 56.280 56.280 55.279 1.001 RESID 11 (K): CB 33.200 33.200 34.468 -1.268 RESID 11 (K): H 7.280 7.280 7.688 -0.408 RESID 12 (T): N 120.440 120.440 118.174 2.266 RESID 12 (T): HA 5.046 5.046 5.391 -0.345 RESID 12 (T): C 174.320 174.320 174.027 0.293 RESID 12 (T): CA 62.390 62.390 61.021 1.369 RESID 12 (T): CB 69.910 69.910 70.790 -0.880 RESID 12 (T): H 8.650 8.650 8.291 0.359 RESID 13 (I): N 127.110 127.110 121.618 5.492 RESID 13 (I): HA 4.544 4.544 4.746 -0.202 RESID 13 (I): C 175.220 175.220 174.434 0.786 RESID 13 (I): CA 59.980 59.980 59.161 0.819 RESID 13 (I): CB 40.950 40.950 41.515 -0.565 RESID 13 (I): H 9.450 9.450 9.273 0.177 RESID 14 (T): N 121.520 121.520 121.130 0.390 RESID 14 (T): HA 4.964 4.964 4.744 0.220 RESID 14 (T): C 173.790 173.790 173.866 -0.076 RESID 14 (T): CA 61.940 61.940 62.389 -0.449 RESID 14 (T): CB 69.650 69.650 69.544 0.106 RESID 14 (T): H 8.710 8.710 8.587 0.123 RESID 15 (L): N 124.800 124.800 125.291 -0.491 RESID 15 (L): HA 4.780 4.780 4.743 0.037 RESID 15 (L): C 174.670 174.670 175.160 -0.490 RESID 15 (L): CA 52.830 52.830 53.670 -0.840 RESID 15 (L): CB 47.070 47.070 45.266 1.804 RESID 15 (L): H 8.710 8.710 8.958 -0.248 RESID 16 (E): N 122.160 122.160 122.099 0.061 RESID 16 (E): HA 4.917 4.917 5.384 -0.467 RESID 16 (E): C 175.860 175.860 175.908 -0.048 RESID 16 (E): CA 54.820 54.820 55.186 -0.366 RESID 16 (E): CB 29.450 29.450 30.937 -1.487 RESID 16 (E): H 8.140 8.140 8.642 -0.502 RESID 17 (V): N 117.210 117.210 117.914 -0.704 RESID 17 (V): HA 4.714 4.714 4.908 -0.194 RESID 17 (V): C 174.160 174.160 174.633 -0.473 RESID 17 (V): CA 58.430 58.430 59.224 -0.794 RESID 17 (V): CB 36.400 36.400 35.794 0.607 RESID 17 (V): H 8.900 8.900 8.862 0.038 RESID 18 (E): N 118.990 118.990 121.920 -2.930 RESID 18 (E): HA 5.079 5.079 4.774 0.305 RESID 18 (E): C 176.160 176.160 175.086 1.074 RESID 18 (E): CA 52.720 52.720 52.893 -0.173 RESID 18 (E): CB 30.310 30.310 30.467 -0.157 RESID 18 (E): H 8.640 8.640 8.711 -0.071 RESID 19 (P): HA 4.141 4.141 4.271 -0.130 RESID 19 (P): C 175.310 175.310 178.072 -2.762 RESID 19 (P): CA 65.470 65.470 65.326 0.144 RESID 19 (P): CB 31.950 31.950 31.886 0.064 RESID 20 (S): N 103.400 103.400 109.724 -6.324 RESID 20 (S): HA 4.370 4.370 4.264 0.106 RESID 20 (S): C 174.660 174.660 174.321 0.339 RESID 20 (S): CA 57.400 57.400 58.733 -1.333 RESID 20 (S): CB 63.370 63.370 62.676 0.694 RESID 20 (S): H 7.040 7.040 8.104 -1.064 RESID 21 (D): N 123.480 123.480 124.156 -0.676 RESID 21 (D): HA 4.695 4.695 4.769 -0.074 RESID 21 (D): C 176.360 176.360 176.116 0.244 RESID 21 (D): CA 55.700 55.700 54.700 1.000 RESID 21 (D): CB 40.800 40.800 41.670 -0.870 RESID 21 (D): H 8.030 8.030 7.647 0.383 RESID 22 (T): N 108.800 108.800 113.562 -4.762 RESID 22 (T): HA 4.920 4.920 4.699 0.221 RESID 22 (T): C 176.750 176.750 176.125 0.625 RESID 22 (T): CA 59.690 59.690 62.163 -2.473 RESID 22 (T): CB 71.200 71.200 70.483 0.717 RESID 22 (T): H 7.900 7.900 8.312 -0.412 RESID 23 (I): N 121.190 121.190 123.394 -2.204 RESID 23 (I): HA 3.657 3.657 3.769 -0.112 RESID 23 (I): C 179.040 179.040 177.797 1.243 RESID 23 (I): CA 62.260 62.260 63.251 -0.991 RESID 23 (I): CB 34.350 34.350 36.472 -2.122 RESID 23 (I): H 8.560 8.560 9.029 -0.469 RESID 24 (E): N 120.830 120.830 120.875 -0.045 RESID 24 (E): HA 3.917 3.917 3.843 0.074 RESID 24 (E): C 178.640 178.640 178.715 -0.075 RESID 24 (E): CA 60.220 60.220 60.363 -0.143 RESID 24 (E): CB 28.280 28.280 29.321 -1.041 RESID 24 (E): H 9.760 9.760 8.422 1.338 RESID 25 (N): N 120.570 120.570 117.198 3.372 RESID 25 (N): HA 4.525 4.525 4.523 0.002 RESID 25 (N): C 178.380 178.380 178.083 0.297 RESID 25 (N): CA 56.060 56.060 55.996 0.064 RESID 25 (N): CB 38.450 38.450 38.560 -0.110 RESID 25 (N): H 7.920 7.920 7.574 0.346 RESID 26 (V): N 121.710 121.710 120.634 1.076 RESID 26 (V): HA 3.397 3.397 3.617 -0.220 RESID 26 (V): C 177.950 177.950 177.540 0.410 RESID 26 (V): CA 67.660 67.660 66.882 0.778 RESID 26 (V): CB 30.840 30.840 31.256 -0.416 RESID 26 (V): H 8.070 8.070 8.047 0.023 RESID 27 (K): N 118.860 118.860 120.063 -1.203 RESID 27 (K): HA 4.580 4.580 4.185 0.395 RESID 27 (K): C 180.550 180.550 178.958 1.592 RESID 27 (K): CA 59.250 59.250 59.274 -0.024 RESID 27 (K): CB 33.730 33.730 32.296 1.434 RESID 27 (K): H 8.560 8.560 8.057 0.503 RESID 28 (A): N 123.440 123.440 122.950 0.490 RESID 28 (A): HA 4.160 4.160 3.984 0.176 RESID 28 (A): C 180.300 180.300 178.928 1.372 RESID 28 (A): CA 55.370 55.370 55.513 -0.143 RESID 28 (A): CB 17.710 17.710 18.360 -0.650 RESID 28 (A): H 8.060 8.060 8.583 -0.523 RESID 29 (K): N 119.940 119.940 118.031 1.909 RESID 29 (K): HA 4.207 4.207 4.059 0.148 RESID 29 (K): C 180.320 180.320 178.982 1.338 RESID 29 (K): CA 59.650 59.650 59.228 0.422 RESID 29 (K): CB 33.290 33.290 32.419 0.871 RESID 29 (K): H 7.850 7.850 7.565 0.285 RESID 30 (I): N 121.080 121.080 121.190 -0.110 RESID 30 (I): HA 3.507 3.507 3.617 -0.110 RESID 30 (I): C 178.310 178.310 177.479 0.831 RESID 30 (I): CA 66.150 66.150 65.345 0.805 RESID 30 (I): CB 36.800 36.800 37.649 -0.849 RESID 30 (I): H 8.280 8.280 8.116 0.164 RESID 31 (Q): N 123.490 123.490 120.925 2.565 RESID 31 (Q): HA 3.829 3.829 3.915 -0.086 RESID 31 (Q): C 178.890 178.890 178.637 0.253 RESID 31 (Q): CA 60.000 60.000 59.333 0.667 RESID 31 (Q): CB 27.720 27.720 28.085 -0.365 RESID 31 (Q): H 8.580 8.580 8.046 0.534 RESID 32 (D): N 119.360 119.360 118.958 0.402 RESID 32 (D): HA 4.354 4.354 4.383 -0.029 RESID 32 (D): C 177.250 177.250 178.027 -0.777 RESID 32 (D): CA 57.190 57.190 56.916 0.274 RESID 32 (D): CB 40.580 40.580 40.841 -0.261 RESID 32 (D): H 8.010 8.010 8.190 -0.180 RESID 33 (K): N 115.130 115.130 116.569 -1.439 RESID 33 (K): HA 4.337 4.337 4.342 -0.005 RESID 33 (K): C 177.870 177.870 177.685 0.185 RESID 33 (K): CA 58.050 58.050 58.045 0.005 RESID 33 (K): CB 34.170 34.170 34.009 0.161 RESID 33 (K): H 7.430 7.430 7.436 -0.006 RESID 34 (E): N 113.870 113.870 113.856 0.014 RESID 34 (E): HA 4.625 4.625 4.522 0.103 RESID 34 (E): C 177.840 177.840 176.680 1.160 RESID 34 (E): CA 55.170 55.170 55.530 -0.360 RESID 34 (E): CB 32.660 32.660 31.864 0.796 RESID 34 (E): H 8.740 8.740 8.268 0.472 RESID 35 (G): N 108.650 108.650 109.078 -0.428 RESID 35 (G): C 173.960 173.960 174.259 -0.299 RESID 35 (G): CA 46.080 46.080 45.796 0.284 RESID 35 (G): H 8.530 8.530 8.263 0.267 RESID 36 (I): N 119.880 119.880 121.260 -1.380 RESID 36 (I): HA 4.445 4.445 4.300 0.145 RESID 36 (I): C 173.590 173.590 174.093 -0.503 RESID 36 (I): CA 57.750 57.750 58.184 -0.434 RESID 36 (I): CB 40.580 40.580 38.642 1.938 RESID 36 (I): H 6.150 6.150 7.677 -1.527 RESID 37 (P): HA 4.634 4.634 4.675 -0.041 RESID 37 (P): C 176.940 176.940 176.144 0.796 RESID 37 (P): CA 61.660 61.660 61.896 -0.236 RESID 37 (P): CB 31.850 31.850 31.297 0.553 RESID 38 (P): HA 4.117 4.117 4.139 -0.022 RESID 38 (P): C 178.320 178.320 178.594 -0.274 RESID 38 (P): CA 66.260 66.260 65.918 0.342 RESID 38 (P): CB 32.890 32.890 31.990 0.900 RESID 39 (D): N 113.380 113.380 116.661 -3.281 RESID 39 (D): HA 4.430 4.430 4.422 0.008 RESID 39 (D): C 177.090 177.090 178.035 -0.945 RESID 39 (D): CA 55.640 55.640 56.856 -1.216 RESID 39 (D): CB 39.540 39.540 40.368 -0.828 RESID 39 (D): H 8.550 8.550 8.740 -0.190 RESID 40 (Q): N 116.780 116.780 116.568 0.212 RESID 40 (Q): HA 4.464 4.464 4.416 0.048 RESID 40 (Q): C 175.380 175.380 175.782 -0.402 RESID 40 (Q): CA 55.640 55.640 55.103 0.537 RESID 40 (Q): CB 30.140 30.140 29.212 0.927 RESID 40 (Q): H 7.820 7.820 7.826 -0.006 RESID 41 (Q): N 117.720 117.720 120.206 -2.486 RESID 41 (Q): HA 4.244 4.244 4.315 -0.071 RESID 41 (Q): C 176.300 176.300 174.716 1.584 RESID 41 (Q): CA 56.470 56.470 56.354 0.116 RESID 41 (Q): CB 31.650 31.650 29.466 2.184 RESID 41 (Q): H 7.480 7.480 7.638 -0.158 RESID 42 (R): N 122.680 122.680 125.474 -2.794 RESID 42 (R): HA 4.500 4.500 4.641 -0.141 RESID 42 (R): C 174.050 174.050 174.046 0.004 RESID 42 (R): CA 55.050 55.050 54.540 0.510 RESID 42 (R): CB 31.750 31.750 32.891 -1.141 RESID 42 (R): H 8.530 8.530 8.743 -0.213 RESID 43 (L): N 124.040 124.040 127.454 -3.414 RESID 43 (L): C 175.290 175.290 175.581 -0.291 RESID 43 (L): CA 52.980 52.980 54.039 -1.059 RESID 43 (L): CB 45.790 45.790 43.895 1.895 RESID 43 (L): H 8.820 8.820 8.854 -0.034 RESID 44 (I): N 121.920 121.920 122.517 -0.597 RESID 44 (I): HA 4.992 4.992 5.002 -0.010 RESID 44 (I): C 176.060 176.060 174.425 1.635 RESID 44 (I): CA 58.980 58.980 60.294 -1.314 RESID 44 (I): CB 41.420 41.420 41.508 -0.088 RESID 44 (I): H 9.030 9.030 9.046 -0.016 RESID 45 (F): N 125.390 125.390 129.159 -3.769 RESID 45 (F): HA 5.045 5.045 4.985 0.060 RESID 45 (F): C 174.470 174.470 174.903 -0.433 RESID 45 (F): CA 57.020 57.020 54.973 2.047 RESID 45 (F): CB 43.760 43.760 40.805 2.955 RESID 45 (F): H 8.830 8.830 8.752 0.078 RESID 46 (A): N 132.200 132.200 131.382 0.818 RESID 46 (A): HA 3.690 3.690 3.915 -0.225 RESID 46 (A): C 177.290 177.290 177.404 -0.114 RESID 46 (A): CA 52.540 52.540 52.525 0.015 RESID 46 (A): CB 16.570 16.570 16.629 -0.059 RESID 46 (A): H 8.810 8.810 8.848 -0.038 RESID 47 (G): N 102.340 102.340 105.614 -3.274 RESID 47 (G): C 173.810 173.810 174.514 -0.704 RESID 47 (G): CA 45.350 45.350 45.567 -0.217 RESID 47 (G): H 8.130 8.130 8.569 -0.439 RESID 48 (K): N 121.570 121.570 120.324 1.246 RESID 48 (K): HA 4.622 4.622 4.553 0.069 RESID 48 (K): C 174.700 174.700 175.062 -0.362 RESID 48 (K): CA 54.550 54.550 54.796 -0.246 RESID 48 (K): CB 34.530 34.530 34.557 -0.027 RESID 48 (K): H 7.980 7.980 7.478 0.502 RESID 49 (Q): N 122.410 122.410 124.685 -2.275 RESID 49 (Q): HA 4.560 4.560 4.331 0.229 RESID 49 (Q): C 175.670 175.670 175.699 -0.029 RESID 49 (Q): CA 55.740 55.740 55.882 -0.142 RESID 49 (Q): CB 29.000 29.000 28.986 0.014 RESID 49 (Q): H 8.600 8.600 8.608 -0.008 RESID 50 (L): N 125.520 125.520 129.602 -4.082 RESID 50 (L): HA 4.090 4.090 4.070 0.020 RESID 50 (L): C 176.660 176.660 175.968 0.692 RESID 50 (L): CA 54.240 54.240 54.093 0.148 RESID 50 (L): CB 41.570 41.570 41.562 0.008 RESID 50 (L): H 8.530 8.530 8.202 0.328 RESID 51 (E): N 122.940 122.940 124.617 -1.677 RESID 51 (E): HA 4.488 4.488 4.355 0.133 RESID 51 (E): C 175.870 175.870 176.970 -1.100 RESID 51 (E): CA 55.960 55.960 55.674 0.286 RESID 51 (E): CB 31.570 31.570 31.812 -0.242 RESID 51 (E): H 8.400 8.400 8.411 -0.011 RESID 52 (D): N 120.030 120.030 126.519 -6.489 RESID 52 (D): HA 4.359 4.359 4.498 -0.139 RESID 52 (D): C 177.330 177.330 177.787 -0.457 RESID 52 (D): CA 56.960 56.960 57.118 -0.158 RESID 52 (D): CB 40.850 40.850 40.608 0.242 RESID 52 (D): H 8.160 8.160 8.800 -0.640 RESID 53 (G): N 106.660 106.660 106.087 0.573 RESID 53 (G): C 174.870 174.870 174.112 0.758 RESID 53 (G): CA 45.170 45.170 44.766 0.404 RESID 53 (G): H 9.390 9.390 8.508 0.882 RESID 54 (R): N 119.050 119.050 120.062 -1.012 RESID 54 (R): HA 4.695 4.695 4.701 -0.006 RESID 54 (R): C 175.350 175.350 175.497 -0.147 RESID 54 (R): CA 54.390 54.390 54.436 -0.046 RESID 54 (R): CB 32.650 32.650 32.887 -0.237 RESID 54 (R): H 7.460 7.460 7.450 0.010 RESID 55 (T): N 108.400 108.400 110.958 -2.558 RESID 55 (T): HA 5.240 5.240 5.212 0.028 RESID 55 (T): C 176.560 176.560 176.227 0.333 RESID 55 (T): CA 59.690 59.690 59.587 0.103 RESID 55 (T): CB 72.260 72.260 71.355 0.905 RESID 55 (T): H 8.730 8.730 8.867 -0.137 RESID 56 (L): N 117.920 117.920 120.619 -2.699 RESID 56 (L): HA 4.060 4.060 3.988 0.072 RESID 56 (L): C 180.810 180.810 178.933 1.877 RESID 56 (L): CA 58.710 58.710 58.300 0.410 RESID 56 (L): CB 40.370 40.370 41.426 -1.056 RESID 56 (L): H 8.140 8.140 8.659 -0.519 RESID 57 (S): N 113.330 113.330 115.363 -2.033 RESID 57 (S): HA 4.370 4.370 4.202 0.168 RESID 57 (S): C 178.310 178.310 176.775 1.535 RESID 57 (S): CA 61.080 61.080 62.339 -1.259 RESID 57 (S): CB 62.530 62.530 62.820 -0.290 RESID 57 (S): H 8.470 8.470 8.098 0.372 RESID 58 (D): N 124.190 124.190 121.517 2.673 RESID 58 (D): HA 4.296 4.296 4.373 -0.077 RESID 58 (D): C 177.400 177.400 176.858 0.542 RESID 58 (D): CA 57.180 57.180 56.279 0.901 RESID 58 (D): CB 40.100 40.100 40.409 -0.309 RESID 58 (D): H 7.930 7.930 7.818 0.112 RESID 59 (Y): N 115.510 115.510 116.410 -0.900 RESID 59 (Y): HA 4.670 4.670 4.623 0.047 RESID 59 (Y): C 174.700 174.700 175.036 -0.336 RESID 59 (Y): CA 58.250 58.250 57.464 0.786 RESID 59 (Y): CB 40.070 40.070 38.230 1.839 RESID 59 (Y): H 7.250 7.250 7.431 -0.181 RESID 60 (N): N 115.900 115.900 117.268 -1.368 RESID 60 (N): HA 4.355 4.355 4.378 -0.023 RESID 60 (N): C 174.340 174.340 174.593 -0.253 RESID 60 (N): CA 54.120 54.120 54.310 -0.190 RESID 60 (N): CB 37.410 37.410 37.435 -0.025 RESID 60 (N): H 8.150 8.150 7.904 0.246 RESID 61 (I): N 118.600 118.600 120.017 -1.417 RESID 61 (I): HA 3.393 3.393 3.621 -0.228 RESID 61 (I): C 174.610 174.610 175.271 -0.661 RESID 61 (I): CA 62.420 62.420 62.255 0.165 RESID 61 (I): CB 36.740 36.740 37.667 -0.927 RESID 61 (I): H 7.250 7.250 8.007 -0.757 RESID 62 (Q): N 124.740 124.740 125.318 -0.578 RESID 62 (Q): HA 4.506 4.506 4.721 -0.215 RESID 62 (Q): C 175.970 175.970 175.737 0.233 RESID 62 (Q): CA 53.660 53.660 52.951 0.709 RESID 62 (Q): CB 31.650 31.650 32.026 -0.376 RESID 62 (Q): H 7.610 7.610 7.979 -0.369 RESID 63 (K): N 120.300 120.300 121.599 -1.299 RESID 63 (K): HA 4.001 4.001 3.868 0.133 RESID 63 (K): C 175.810 175.810 177.793 -1.983 RESID 63 (K): CA 57.790 57.790 58.443 -0.653 RESID 63 (K): CB 32.650 32.650 32.627 0.023 RESID 63 (K): H 8.490 8.490 8.772 -0.282 RESID 64 (E): N 113.950 113.950 122.355 -8.405 RESID 64 (E): HA 3.465 3.465 4.051 -0.586 RESID 64 (E): C 175.250 175.250 176.108 -0.858 RESID 64 (E): CA 57.890 57.890 57.547 0.343 RESID 64 (E): CB 25.900 25.900 29.005 -3.105 RESID 64 (E): H 9.280 9.280 8.689 0.591 RESID 65 (S): N 114.730 114.730 116.058 -1.328 RESID 65 (S): HA 4.640 4.640 4.628 0.012 RESID 65 (S): C 172.160 172.160 173.587 -1.427 RESID 65 (S): CA 60.890 60.890 60.933 -0.043 RESID 65 (S): CB 64.910 64.910 64.137 0.773 RESID 65 (S): H 7.670 7.670 7.722 -0.052 RESID 66 (T): N 117.110 117.110 119.349 -2.239 RESID 66 (T): HA 5.270 5.270 5.072 0.198 RESID 66 (T): C 173.950 173.950 173.971 -0.021 RESID 66 (T): CA 62.340 62.340 61.488 0.852 RESID 66 (T): CB 70.080 70.080 70.254 -0.174 RESID 66 (T): H 8.730 8.730 8.231 0.499 RESID 67 (L): N 127.110 127.110 126.447 0.663 RESID 67 (L): HA 5.060 5.060 4.819 0.241 RESID 67 (L): C 175.770 175.770 175.744 0.026 RESID 67 (L): CA 53.900 53.900 54.156 -0.256 RESID 67 (L): CB 44.260 44.260 43.609 0.651 RESID 67 (L): H 9.410 9.410 9.102 0.308 RESID 68 (H): N 118.380 118.380 122.274 -3.894 RESID 68 (H): HA 5.240 5.240 5.346 -0.106 RESID 68 (H): C 173.150 173.150 173.817 -0.667 RESID 68 (H): CA 55.000 55.000 53.953 1.046 RESID 68 (H): CB 30.530 30.530 31.796 -1.266 RESID 68 (H): H 9.230 9.230 8.953 0.277 RESID 69 (L): N 124.460 124.460 130.049 -5.589 RESID 69 (L): HA 5.190 5.190 5.028 0.162 RESID 69 (L): C 175.270 175.270 174.182 1.088 RESID 69 (L): CA 53.890 53.890 53.712 0.178 RESID 69 (L): CB 44.380 44.380 43.991 0.389 RESID 69 (L): H 8.340 8.340 8.365 -0.025 RESID 70 (V): N 126.940 126.940 125.242 1.698 RESID 70 (V): HA 4.350 4.350 4.244 0.106 RESID 70 (V): C 174.000 174.000 174.239 -0.239 RESID 70 (V): CA 60.800 60.800 60.535 0.265 RESID 70 (V): CB 34.910 34.910 35.800 -0.889 RESID 70 (V): H 9.200 9.200 8.947 0.253 RESID 71 (L): N 123.130 123.130 123.287 -0.157 RESID 71 (L): HA 5.060 5.060 5.184 -0.124 RESID 71 (L): C 177.830 177.830 177.638 0.192 RESID 71 (L): CA 53.940 53.940 52.793 1.147 RESID 71 (L): CB 42.850 42.850 42.947 -0.097 RESID 71 (L): H 8.120 8.120 8.234 -0.114 RESID 72 (R): N 123.490 123.490 122.250 1.240 RESID 72 (R): HA 4.301 4.301 4.334 -0.033 RESID 72 (R): C 175.350 175.350 176.160 -0.810 RESID 72 (R): CA 55.610 55.610 56.490 -0.880 RESID 72 (R): CB 31.350 31.350 30.709 0.641 RESID 72 (R): H 8.580 8.580 8.343 0.237 N HA C CA CB H RESID 3 (I): -0.916 -0.631 -0.846 0.117 0.252 0.095 RESID 4 (F): -2.458 0.002 0.241 -0.493 -1.247 0.376 RESID 5 (V): 0.562 -0.154 0.066 -0.822 -0.886 0.082 RESID 6 (K): -0.640 -0.092 0.346 -0.339 0.308 -0.541 RESID 7 (T): -1.415 0.483 0.836 -0.755 0.506 -0.229 RESID 8 (L): -0.309 -0.236 1.504 1.248 -0.307 0.338 RESID 9 (T): -4.526 0.078 -0.079 -0.246 -0.304 0.052 RESID 10 (G): -2.741 ----- 0.451 0.195 ----- -0.081 RESID 11 (K): 0.859 -0.254 0.637 1.001 -1.268 -0.408 RESID 12 (T): 2.266 -0.345 0.293 1.369 -0.880 0.359 RESID 13 (I): 5.492 -0.202 0.786 0.819 -0.565 0.177 RESID 14 (T): 0.390 0.220 -0.076 -0.449 0.106 0.123 RESID 15 (L): -0.491 0.037 -0.490 -0.840 1.804 -0.248 RESID 16 (E): 0.061 -0.467 -0.048 -0.366 -1.487 -0.502 RESID 17 (V): -0.704 -0.194 -0.473 -0.794 0.607 0.038 RESID 18 (E): -2.930 0.305 1.074 -0.173 -0.157 -0.071 RESID 19 (P): ----- -0.130 -2.762 0.144 0.064 ----- RESID 20 (S): -6.324 0.106 0.339 -1.333 0.694 -1.064 RESID 21 (D): -0.676 -0.074 0.244 1.000 -0.870 0.383 RESID 22 (T): -4.762 0.221 0.625 -2.473 0.717 -0.412 RESID 23 (I): -2.204 -0.112 1.243 -0.991 -2.122 -0.469 RESID 24 (E): -0.045 0.074 -0.075 -0.143 -1.041 1.338 RESID 25 (N): 3.372 0.002 0.297 0.064 -0.110 0.346 RESID 26 (V): 1.076 -0.220 0.410 0.778 -0.416 0.023 RESID 27 (K): -1.203 0.395 1.592 -0.024 1.434 0.503 RESID 28 (A): 0.490 0.176 1.372 -0.143 -0.650 -0.523 RESID 29 (K): 1.909 0.148 1.338 0.422 0.871 0.285 RESID 30 (I): -0.110 -0.110 0.831 0.805 -0.849 0.164 RESID 31 (Q): 2.565 -0.086 0.253 0.667 -0.365 0.534 RESID 32 (D): 0.402 -0.029 -0.777 0.274 -0.261 -0.180 RESID 33 (K): -1.439 -0.005 0.185 0.005 0.161 -0.006 RESID 34 (E): 0.014 0.103 1.160 -0.360 0.796 0.472 RESID 35 (G): -0.428 ----- -0.299 0.284 ----- 0.267 RESID 36 (I): -1.380 0.145 -0.503 -0.434 1.938 -1.527 RESID 37 (P): ----- -0.041 0.796 -0.236 0.553 ----- RESID 38 (P): ----- -0.022 -0.274 0.342 0.900 ----- RESID 39 (D): -3.281 0.008 -0.945 -1.216 -0.828 -0.190 RESID 40 (Q): 0.212 0.048 -0.402 0.537 0.927 -0.006 RESID 41 (Q): -2.486 -0.071 1.584 0.116 2.184 -0.158 RESID 42 (R): -2.794 -0.141 0.004 0.510 -1.141 -0.213 RESID 43 (L): -3.414 ----- -0.291 -1.059 1.895 -0.034 RESID 44 (I): -0.597 -0.010 1.635 -1.314 -0.088 -0.016 RESID 45 (F): -3.769 0.060 -0.433 2.047 2.955 0.078 RESID 46 (A): 0.818 -0.225 -0.114 0.015 -0.059 -0.038 RESID 47 (G): -3.274 ----- -0.704 -0.217 ----- -0.439 RESID 48 (K): 1.246 0.069 -0.362 -0.246 -0.027 0.502 RESID 49 (Q): -2.275 0.229 -0.029 -0.142 0.014 -0.008 RESID 50 (L): -4.082 0.020 0.692 0.148 0.008 0.328 RESID 51 (E): -1.677 0.133 -1.100 0.286 -0.242 -0.011 RESID 52 (D): -6.489 -0.139 -0.457 -0.158 0.242 -0.640 RESID 53 (G): 0.573 ----- 0.758 0.404 ----- 0.882 RESID 54 (R): -1.012 -0.006 -0.147 -0.046 -0.237 0.010 RESID 55 (T): -2.558 0.028 0.333 0.103 0.905 -0.137 RESID 56 (L): -2.699 0.072 1.877 0.410 -1.056 -0.519 RESID 57 (S): -2.033 0.168 1.535 -1.259 -0.290 0.372 RESID 58 (D): 2.673 -0.077 0.542 0.901 -0.309 0.112 RESID 59 (Y): -0.900 0.047 -0.336 0.786 1.839 -0.181 RESID 60 (N): -1.368 -0.023 -0.253 -0.190 -0.025 0.246 RESID 61 (I): -1.417 -0.228 -0.661 0.165 -0.927 -0.757 RESID 62 (Q): -0.578 -0.215 0.233 0.709 -0.376 -0.369 RESID 63 (K): -1.299 0.133 -1.983 -0.653 0.023 -0.282 RESID 64 (E): -8.405 -0.586 -0.858 0.343 -3.105 0.591 RESID 65 (S): -1.328 0.012 -1.427 -0.043 0.773 -0.052 RESID 66 (T): -2.239 0.198 -0.021 0.852 -0.174 0.499 RESID 67 (L): 0.663 0.241 0.026 -0.256 0.651 0.308 RESID 68 (H): -3.894 -0.106 -0.667 1.046 -1.266 0.277 RESID 69 (L): -5.589 0.162 1.088 0.178 0.389 -0.025 RESID 70 (V): 1.698 0.106 -0.239 0.265 -0.889 0.253 RESID 71 (L): -0.157 -0.124 0.192 1.147 -0.097 -0.114 RESID 72 (R): 1.240 -0.033 -0.810 -0.880 0.641 0.237 DATA CS_STAT_INFO N RMS: 2.641 ppm Count: 68 Average Difference: 1.109 +/- 2.415 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 74 Average Difference: -0.020 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 71 Average Difference: -0.130 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 0.740 ppm Count: 71 Average Difference: -0.023 +/- 0.745 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 67 Average Difference: -0.010 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 68 Average Difference: -0.009 +/- 0.435 ppm ############################################################################ For conformer 236: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.005 4.215 RESID 2 (Q): HA 5.249 5.249 5.332 -0.083 RESID 2 (Q): C 175.920 175.920 176.007 -0.087 RESID 2 (Q): CA 55.080 55.080 54.821 0.259 RESID 2 (Q): CB 30.760 30.760 29.930 0.831 RESID 2 (Q): H 8.900 8.900 8.274 0.626 RESID 3 (I): N 115.340 115.340 115.383 -0.043 RESID 3 (I): HA 4.213 4.213 4.343 -0.130 RESID 3 (I): C 172.450 172.450 173.900 -1.450 RESID 3 (I): CA 59.570 59.570 58.729 0.841 RESID 3 (I): CB 42.210 42.210 41.651 0.559 RESID 3 (I): H 8.320 8.320 8.646 -0.326 RESID 4 (F): N 118.110 118.110 119.402 -1.292 RESID 4 (F): HA 5.630 5.630 5.539 0.091 RESID 4 (F): C 175.320 175.320 174.973 0.347 RESID 4 (F): CA 55.210 55.210 54.790 0.420 RESID 4 (F): CB 41.480 41.480 41.388 0.092 RESID 4 (F): H 8.610 8.610 8.184 0.426 RESID 5 (V): N 121.000 121.000 124.220 -3.220 RESID 5 (V): HA 4.725 4.725 4.606 0.119 RESID 5 (V): C 174.870 174.870 175.366 -0.496 RESID 5 (V): CA 60.620 60.620 61.428 -0.808 RESID 5 (V): CB 34.230 34.230 33.480 0.750 RESID 5 (V): H 9.300 9.300 9.310 -0.010 RESID 6 (K): N 127.520 127.520 128.328 -0.808 RESID 6 (K): HA 5.367 5.367 5.394 -0.027 RESID 6 (K): C 177.140 177.140 177.174 -0.034 RESID 6 (K): CA 54.520 54.520 54.889 -0.369 RESID 6 (K): CB 35.050 35.050 34.336 0.714 RESID 6 (K): H 8.820 8.820 9.158 -0.338 RESID 7 (T): N 115.400 115.400 115.753 -0.353 RESID 7 (T): HA 4.970 4.970 4.389 0.581 RESID 7 (T): C 176.910 176.910 176.575 0.335 RESID 7 (T): CA 60.470 60.470 61.374 -0.904 RESID 7 (T): CB 70.630 70.630 69.546 1.083 RESID 7 (T): H 8.730 8.730 8.381 0.349 RESID 8 (L): N 121.330 121.330 120.407 0.923 RESID 8 (L): HA 4.310 4.310 4.244 0.066 RESID 8 (L): C 178.800 178.800 177.676 1.124 RESID 8 (L): CA 57.580 57.580 57.376 0.204 RESID 8 (L): CB 41.970 41.970 41.324 0.646 RESID 8 (L): H 9.100 9.100 8.598 0.502 RESID 9 (T): N 105.590 105.590 108.824 -3.234 RESID 9 (T): HA 4.428 4.428 4.321 0.107 RESID 9 (T): C 175.520 175.520 174.831 0.689 RESID 9 (T): CA 61.400 61.400 62.050 -0.650 RESID 9 (T): CB 69.140 69.140 68.860 0.280 RESID 9 (T): H 7.630 7.630 7.939 -0.309 RESID 10 (G): N 108.890 108.890 110.346 -1.456 RESID 10 (G): C 174.070 174.070 173.660 0.410 RESID 10 (G): CA 45.460 45.460 45.128 0.332 RESID 10 (G): H 7.810 7.810 7.719 0.091 RESID 11 (K): N 121.600 121.600 120.499 1.101 RESID 11 (K): HA 4.361 4.361 4.643 -0.282 RESID 11 (K): C 175.940 175.940 175.253 0.687 RESID 11 (K): CA 56.280 56.280 54.980 1.300 RESID 11 (K): CB 33.200 33.200 34.050 -0.850 RESID 11 (K): H 7.280 7.280 8.099 -0.819 RESID 12 (T): N 120.440 120.440 121.032 -0.592 RESID 12 (T): HA 5.046 5.046 4.694 0.352 RESID 12 (T): C 174.320 174.320 174.517 -0.197 RESID 12 (T): CA 62.390 62.390 62.428 -0.038 RESID 12 (T): CB 69.910 69.910 69.552 0.358 RESID 12 (T): H 8.650 8.650 8.476 0.174 RESID 13 (I): N 127.110 127.110 126.995 0.115 RESID 13 (I): HA 4.544 4.544 4.472 0.072 RESID 13 (I): C 175.220 175.220 175.555 -0.335 RESID 13 (I): CA 59.980 59.980 60.200 -0.220 RESID 13 (I): CB 40.950 40.950 40.444 0.506 RESID 13 (I): H 9.450 9.450 8.468 0.982 RESID 14 (T): N 121.520 121.520 123.420 -1.900 RESID 14 (T): HA 4.964 4.964 5.359 -0.395 RESID 14 (T): C 173.790 173.790 174.073 -0.283 RESID 14 (T): CA 61.940 61.940 61.631 0.309 RESID 14 (T): CB 69.650 69.650 69.724 -0.074 RESID 14 (T): H 8.710 8.710 8.418 0.292 RESID 15 (L): N 124.800 124.800 127.284 -2.484 RESID 15 (L): HA 4.780 4.780 4.687 0.093 RESID 15 (L): C 174.670 174.670 175.049 -0.379 RESID 15 (L): CA 52.830 52.830 53.563 -0.733 RESID 15 (L): CB 47.070 47.070 45.417 1.653 RESID 15 (L): H 8.710 8.710 8.683 0.027 RESID 16 (E): N 122.160 122.160 124.202 -2.042 RESID 16 (E): HA 4.917 4.917 4.977 -0.060 RESID 16 (E): C 175.860 175.860 176.107 -0.247 RESID 16 (E): CA 54.820 54.820 55.368 -0.548 RESID 16 (E): CB 29.450 29.450 29.749 -0.299 RESID 16 (E): H 8.140 8.140 8.748 -0.608 RESID 17 (V): N 117.210 117.210 120.665 -3.455 RESID 17 (V): HA 4.714 4.714 5.007 -0.293 RESID 17 (V): C 174.160 174.160 174.620 -0.460 RESID 17 (V): CA 58.430 58.430 58.899 -0.469 RESID 17 (V): CB 36.400 36.400 36.127 0.273 RESID 17 (V): H 8.900 8.900 8.714 0.186 RESID 18 (E): N 118.990 118.990 120.549 -1.559 RESID 18 (E): HA 5.079 5.079 4.918 0.161 RESID 18 (E): C 176.160 176.160 175.426 0.734 RESID 18 (E): CA 52.720 52.720 52.405 0.315 RESID 18 (E): CB 30.310 30.310 32.238 -1.928 RESID 18 (E): H 8.640 8.640 9.113 -0.473 RESID 19 (P): HA 4.141 4.141 4.398 -0.257 RESID 19 (P): C 175.310 175.310 177.544 -2.234 RESID 19 (P): CA 65.470 65.470 64.825 0.645 RESID 19 (P): CB 31.950 31.950 31.933 0.017 RESID 20 (S): N 103.400 103.400 113.172 -9.772 RESID 20 (S): HA 4.370 4.370 4.417 -0.047 RESID 20 (S): C 174.660 174.660 174.088 0.572 RESID 20 (S): CA 57.400 57.400 59.316 -1.917 RESID 20 (S): CB 63.370 63.370 63.214 0.156 RESID 20 (S): H 7.040 7.040 8.252 -1.212 RESID 21 (D): N 123.480 123.480 122.572 0.908 RESID 21 (D): HA 4.695 4.695 4.708 -0.013 RESID 21 (D): C 176.360 176.360 175.282 1.078 RESID 21 (D): CA 55.700 55.700 54.993 0.707 RESID 21 (D): CB 40.800 40.800 41.361 -0.561 RESID 21 (D): H 8.030 8.030 7.605 0.425 RESID 22 (T): N 108.800 108.800 113.268 -4.468 RESID 22 (T): HA 4.920 4.920 4.791 0.129 RESID 22 (T): C 176.750 176.750 176.103 0.647 RESID 22 (T): CA 59.690 59.690 61.527 -1.837 RESID 22 (T): CB 71.200 71.200 70.144 1.056 RESID 22 (T): H 7.900 7.900 8.223 -0.323 RESID 23 (I): N 121.190 121.190 121.805 -0.615 RESID 23 (I): HA 3.657 3.657 3.795 -0.138 RESID 23 (I): C 179.040 179.040 177.564 1.476 RESID 23 (I): CA 62.260 62.260 62.249 0.011 RESID 23 (I): CB 34.350 34.350 36.049 -1.699 RESID 23 (I): H 8.560 8.560 8.827 -0.267 RESID 24 (E): N 120.830 120.830 121.274 -0.444 RESID 24 (E): HA 3.917 3.917 4.024 -0.107 RESID 24 (E): C 178.640 178.640 178.641 -0.001 RESID 24 (E): CA 60.220 60.220 60.065 0.155 RESID 24 (E): CB 28.280 28.280 29.367 -1.087 RESID 24 (E): H 9.760 9.760 7.924 1.836 RESID 25 (N): N 120.570 120.570 117.744 2.826 RESID 25 (N): HA 4.525 4.525 4.536 -0.011 RESID 25 (N): C 178.380 178.380 178.039 0.341 RESID 25 (N): CA 56.060 56.060 55.997 0.063 RESID 25 (N): CB 38.450 38.450 38.557 -0.107 RESID 25 (N): H 7.920 7.920 7.532 0.388 RESID 26 (V): N 121.710 121.710 120.515 1.195 RESID 26 (V): HA 3.397 3.397 3.688 -0.291 RESID 26 (V): C 177.950 177.950 177.803 0.147 RESID 26 (V): CA 67.660 67.660 65.804 1.856 RESID 26 (V): CB 30.840 30.840 31.069 -0.229 RESID 26 (V): H 8.070 8.070 7.628 0.442 RESID 27 (K): N 118.860 118.860 120.476 -1.616 RESID 27 (K): HA 4.580 4.580 4.164 0.416 RESID 27 (K): C 180.550 180.550 179.209 1.341 RESID 27 (K): CA 59.250 59.250 59.825 -0.575 RESID 27 (K): CB 33.730 33.730 32.174 1.556 RESID 27 (K): H 8.560 8.560 8.403 0.157 RESID 28 (A): N 123.440 123.440 120.563 2.877 RESID 28 (A): HA 4.160 4.160 4.103 0.057 RESID 28 (A): C 180.300 180.300 178.763 1.537 RESID 28 (A): CA 55.370 55.370 54.662 0.708 RESID 28 (A): CB 17.710 17.710 18.416 -0.706 RESID 28 (A): H 8.060 8.060 8.455 -0.395 RESID 29 (K): N 119.940 119.940 118.834 1.106 RESID 29 (K): HA 4.207 4.207 4.040 0.167 RESID 29 (K): C 180.320 180.320 178.540 1.780 RESID 29 (K): CA 59.650 59.650 59.340 0.311 RESID 29 (K): CB 33.290 33.290 32.435 0.855 RESID 29 (K): H 7.850 7.850 7.388 0.462 RESID 30 (I): N 121.080 121.080 118.690 2.390 RESID 30 (I): HA 3.507 3.507 3.710 -0.203 RESID 30 (I): C 178.310 178.310 177.769 0.541 RESID 30 (I): CA 66.150 66.150 64.402 1.748 RESID 30 (I): CB 36.800 36.800 37.851 -1.051 RESID 30 (I): H 8.280 8.280 7.813 0.467 RESID 31 (Q): N 123.490 123.490 121.187 2.303 RESID 31 (Q): HA 3.829 3.829 4.091 -0.262 RESID 31 (Q): C 178.890 178.890 178.356 0.534 RESID 31 (Q): CA 60.000 60.000 58.577 1.423 RESID 31 (Q): CB 27.720 27.720 28.042 -0.322 RESID 31 (Q): H 8.580 8.580 8.051 0.529 RESID 32 (D): N 119.360 119.360 118.537 0.823 RESID 32 (D): HA 4.354 4.354 4.520 -0.166 RESID 32 (D): C 177.250 177.250 177.305 -0.055 RESID 32 (D): CA 57.190 57.190 55.869 1.321 RESID 32 (D): CB 40.580 40.580 40.671 -0.091 RESID 32 (D): H 8.010 8.010 7.776 0.234 RESID 33 (K): N 115.130 115.130 118.013 -2.883 RESID 33 (K): HA 4.337 4.337 4.403 -0.066 RESID 33 (K): C 177.870 177.870 177.527 0.343 RESID 33 (K): CA 58.050 58.050 57.473 0.577 RESID 33 (K): CB 34.170 34.170 34.883 -0.713 RESID 33 (K): H 7.430 7.430 7.553 -0.123 RESID 34 (E): N 113.870 113.870 116.154 -2.284 RESID 34 (E): HA 4.625 4.625 4.492 0.133 RESID 34 (E): C 177.840 177.840 176.921 0.919 RESID 34 (E): CA 55.170 55.170 56.264 -1.094 RESID 34 (E): CB 32.660 32.660 31.359 1.301 RESID 34 (E): H 8.740 8.740 7.913 0.827 RESID 35 (G): N 108.650 108.650 109.658 -1.008 RESID 35 (G): C 173.960 173.960 174.360 -0.400 RESID 35 (G): CA 46.080 46.080 46.151 -0.071 RESID 35 (G): H 8.530 8.530 8.144 0.386 RESID 36 (I): N 119.880 119.880 121.199 -1.319 RESID 36 (I): HA 4.445 4.445 4.341 0.104 RESID 36 (I): C 173.590 173.590 174.138 -0.548 RESID 36 (I): CA 57.750 57.750 56.399 1.351 RESID 36 (I): CB 40.580 40.580 36.967 3.613 RESID 36 (I): H 6.150 6.150 7.479 -1.329 RESID 37 (P): HA 4.634 4.634 4.746 -0.112 RESID 37 (P): C 176.940 176.940 176.185 0.755 RESID 37 (P): CA 61.660 61.660 61.631 0.029 RESID 37 (P): CB 31.850 31.850 31.756 0.094 RESID 38 (P): HA 4.117 4.117 4.092 0.025 RESID 38 (P): C 178.320 178.320 178.318 0.002 RESID 38 (P): CA 66.260 66.260 65.886 0.374 RESID 38 (P): CB 32.890 32.890 31.894 0.996 RESID 39 (D): N 113.380 113.380 114.815 -1.435 RESID 39 (D): HA 4.430 4.430 4.456 -0.026 RESID 39 (D): C 177.090 177.090 177.690 -0.600 RESID 39 (D): CA 55.640 55.640 56.553 -0.913 RESID 39 (D): CB 39.540 39.540 40.572 -1.032 RESID 39 (D): H 8.550 8.550 8.688 -0.138 RESID 40 (Q): N 116.780 116.780 117.538 -0.758 RESID 40 (Q): HA 4.464 4.464 4.388 0.076 RESID 40 (Q): C 175.380 175.380 176.256 -0.876 RESID 40 (Q): CA 55.640 55.640 55.489 0.151 RESID 40 (Q): CB 30.140 30.140 29.830 0.310 RESID 40 (Q): H 7.820 7.820 8.144 -0.324 RESID 41 (Q): N 117.720 117.720 119.700 -1.980 RESID 41 (Q): HA 4.244 4.244 4.353 -0.109 RESID 41 (Q): C 176.300 176.300 175.524 0.776 RESID 41 (Q): CA 56.470 56.470 56.152 0.318 RESID 41 (Q): CB 31.650 31.650 29.401 2.249 RESID 41 (Q): H 7.480 7.480 7.430 0.050 RESID 42 (R): N 122.680 122.680 125.113 -2.433 RESID 42 (R): HA 4.500 4.500 4.514 -0.014 RESID 42 (R): C 174.050 174.050 174.355 -0.305 RESID 42 (R): CA 55.050 55.050 55.220 -0.170 RESID 42 (R): CB 31.750 31.750 31.573 0.177 RESID 42 (R): H 8.530 8.530 9.010 -0.480 RESID 43 (L): N 124.040 124.040 127.693 -3.653 RESID 43 (L): C 175.290 175.290 174.625 0.665 RESID 43 (L): CA 52.980 52.980 53.945 -0.965 RESID 43 (L): CB 45.790 45.790 45.384 0.406 RESID 43 (L): H 8.820 8.820 8.825 -0.005 RESID 44 (I): N 121.920 121.920 126.906 -4.986 RESID 44 (I): HA 4.992 4.992 5.129 -0.137 RESID 44 (I): C 176.060 176.060 174.196 1.864 RESID 44 (I): CA 58.980 58.980 58.734 0.246 RESID 44 (I): CB 41.420 41.420 39.933 1.487 RESID 44 (I): H 9.030 9.030 8.644 0.386 RESID 45 (F): N 125.390 125.390 127.205 -1.815 RESID 45 (F): HA 5.045 5.045 4.947 0.098 RESID 45 (F): C 174.470 174.470 174.626 -0.156 RESID 45 (F): CA 57.020 57.020 55.359 1.661 RESID 45 (F): CB 43.760 43.760 43.093 0.667 RESID 45 (F): H 8.830 8.830 8.887 -0.057 RESID 46 (A): N 132.200 132.200 129.452 2.748 RESID 46 (A): HA 3.690 3.690 3.602 0.088 RESID 46 (A): C 177.290 177.290 177.706 -0.416 RESID 46 (A): CA 52.540 52.540 52.821 -0.281 RESID 46 (A): CB 16.570 16.570 16.463 0.107 RESID 46 (A): H 8.810 8.810 9.165 -0.355 RESID 47 (G): N 102.340 102.340 103.877 -1.537 RESID 47 (G): C 173.810 173.810 174.717 -0.907 RESID 47 (G): CA 45.350 45.350 45.549 -0.199 RESID 47 (G): H 8.130 8.130 8.711 -0.581 RESID 48 (K): N 121.570 121.570 120.801 0.769 RESID 48 (K): HA 4.622 4.622 4.534 0.088 RESID 48 (K): C 174.700 174.700 175.490 -0.790 RESID 48 (K): CA 54.550 54.550 55.076 -0.526 RESID 48 (K): CB 34.530 34.530 34.199 0.331 RESID 48 (K): H 7.980 7.980 8.104 -0.124 RESID 49 (Q): N 122.410 122.410 123.128 -0.718 RESID 49 (Q): HA 4.560 4.560 4.567 -0.007 RESID 49 (Q): C 175.670 175.670 175.478 0.192 RESID 49 (Q): CA 55.740 55.740 55.860 -0.120 RESID 49 (Q): CB 29.000 29.000 29.756 -0.756 RESID 49 (Q): H 8.600 8.600 8.665 -0.065 RESID 50 (L): N 125.520 125.520 127.767 -2.247 RESID 50 (L): HA 4.090 4.090 4.146 -0.056 RESID 50 (L): C 176.660 176.660 176.181 0.479 RESID 50 (L): CA 54.240 54.240 54.254 -0.014 RESID 50 (L): CB 41.570 41.570 41.923 -0.353 RESID 50 (L): H 8.530 8.530 8.740 -0.210 RESID 51 (E): N 122.940 122.940 123.409 -0.469 RESID 51 (E): HA 4.488 4.488 4.648 -0.160 RESID 51 (E): C 175.870 175.870 176.498 -0.628 RESID 51 (E): CA 55.960 55.960 54.976 0.984 RESID 51 (E): CB 31.570 31.570 33.105 -1.535 RESID 51 (E): H 8.400 8.400 8.110 0.290 RESID 52 (D): N 120.030 120.030 124.537 -4.507 RESID 52 (D): HA 4.359 4.359 4.486 -0.127 RESID 52 (D): C 177.330 177.330 177.972 -0.642 RESID 52 (D): CA 56.960 56.960 58.099 -1.139 RESID 52 (D): CB 40.850 40.850 40.922 -0.072 RESID 52 (D): H 8.160 8.160 8.954 -0.794 RESID 53 (G): N 106.660 106.660 106.796 -0.136 RESID 53 (G): C 174.870 174.870 174.640 0.230 RESID 53 (G): CA 45.170 45.170 45.133 0.037 RESID 53 (G): H 9.390 9.390 8.264 1.126 RESID 54 (R): N 119.050 119.050 120.638 -1.588 RESID 54 (R): HA 4.695 4.695 4.594 0.101 RESID 54 (R): C 175.350 175.350 176.171 -0.821 RESID 54 (R): CA 54.390 54.390 54.257 0.133 RESID 54 (R): CB 32.650 32.650 31.177 1.473 RESID 54 (R): H 7.460 7.460 7.771 -0.311 RESID 55 (T): N 108.400 108.400 112.889 -4.489 RESID 55 (T): HA 5.240 5.240 5.003 0.237 RESID 55 (T): C 176.560 176.560 176.911 -0.351 RESID 55 (T): CA 59.690 59.690 60.857 -1.167 RESID 55 (T): CB 72.260 72.260 70.641 1.619 RESID 55 (T): H 8.730 8.730 9.033 -0.303 RESID 56 (L): N 117.920 117.920 123.982 -6.062 RESID 56 (L): HA 4.060 4.060 3.881 0.179 RESID 56 (L): C 180.810 180.810 179.002 1.808 RESID 56 (L): CA 58.710 58.710 58.450 0.260 RESID 56 (L): CB 40.370 40.370 41.449 -1.079 RESID 56 (L): H 8.140 8.140 8.530 -0.390 RESID 57 (S): N 113.330 113.330 115.120 -1.790 RESID 57 (S): HA 4.370 4.370 4.115 0.255 RESID 57 (S): C 178.310 178.310 176.554 1.756 RESID 57 (S): CA 61.080 61.080 62.507 -1.427 RESID 57 (S): CB 62.530 62.530 62.810 -0.280 RESID 57 (S): H 8.470 8.470 8.098 0.372 RESID 58 (D): N 124.190 124.190 121.550 2.640 RESID 58 (D): HA 4.296 4.296 4.323 -0.027 RESID 58 (D): C 177.400 177.400 177.527 -0.127 RESID 58 (D): CA 57.180 57.180 56.891 0.289 RESID 58 (D): CB 40.100 40.100 40.556 -0.456 RESID 58 (D): H 7.930 7.930 7.671 0.259 RESID 59 (Y): N 115.510 115.510 116.122 -0.612 RESID 59 (Y): HA 4.670 4.670 4.671 -0.001 RESID 59 (Y): C 174.700 174.700 175.232 -0.532 RESID 59 (Y): CA 58.250 58.250 57.810 0.440 RESID 59 (Y): CB 40.070 40.070 38.731 1.339 RESID 59 (Y): H 7.250 7.250 7.573 -0.323 RESID 60 (N): N 115.900 115.900 118.872 -2.972 RESID 60 (N): HA 4.355 4.355 4.437 -0.082 RESID 60 (N): C 174.340 174.340 174.425 -0.085 RESID 60 (N): CA 54.120 54.120 54.218 -0.098 RESID 60 (N): CB 37.410 37.410 37.346 0.064 RESID 60 (N): H 8.150 8.150 8.057 0.093 RESID 61 (I): N 118.600 118.600 119.653 -1.053 RESID 61 (I): HA 3.393 3.393 3.896 -0.503 RESID 61 (I): C 174.610 174.610 175.322 -0.712 RESID 61 (I): CA 62.420 62.420 61.563 0.857 RESID 61 (I): CB 36.740 36.740 37.838 -1.098 RESID 61 (I): H 7.250 7.250 7.800 -0.550 RESID 62 (Q): N 124.740 124.740 126.929 -2.189 RESID 62 (Q): HA 4.506 4.506 4.680 -0.174 RESID 62 (Q): C 175.970 175.970 174.627 1.343 RESID 62 (Q): CA 53.660 53.660 53.412 0.248 RESID 62 (Q): CB 31.650 31.650 31.437 0.213 RESID 62 (Q): H 7.610 7.610 8.040 -0.430 RESID 63 (K): N 120.300 120.300 119.628 0.672 RESID 63 (K): HA 4.001 4.001 3.939 0.062 RESID 63 (K): C 175.810 175.810 176.857 -1.047 RESID 63 (K): CA 57.790 57.790 58.270 -0.480 RESID 63 (K): CB 32.650 32.650 31.815 0.835 RESID 63 (K): H 8.490 8.490 8.500 -0.010 RESID 64 (E): N 113.950 113.950 119.253 -5.303 RESID 64 (E): HA 3.465 3.465 3.346 0.119 RESID 64 (E): C 175.250 175.250 176.164 -0.914 RESID 64 (E): CA 57.890 57.890 57.731 0.159 RESID 64 (E): CB 25.900 25.900 28.810 -2.910 RESID 64 (E): H 9.280 9.280 8.985 0.295 RESID 65 (S): N 114.730 114.730 116.448 -1.718 RESID 65 (S): HA 4.640 4.640 4.335 0.305 RESID 65 (S): C 172.160 172.160 173.777 -1.617 RESID 65 (S): CA 60.890 60.890 60.866 0.024 RESID 65 (S): CB 64.910 64.910 63.445 1.465 RESID 65 (S): H 7.670 7.670 7.502 0.168 RESID 66 (T): N 117.110 117.110 119.436 -2.326 RESID 66 (T): HA 5.270 5.270 5.094 0.176 RESID 66 (T): C 173.950 173.950 173.970 -0.020 RESID 66 (T): CA 62.340 62.340 62.377 -0.037 RESID 66 (T): CB 70.080 70.080 69.653 0.427 RESID 66 (T): H 8.730 8.730 8.280 0.450 RESID 67 (L): N 127.110 127.110 127.958 -0.848 RESID 67 (L): HA 5.060 5.060 4.943 0.117 RESID 67 (L): C 175.770 175.770 175.483 0.287 RESID 67 (L): CA 53.900 53.900 53.705 0.195 RESID 67 (L): CB 44.260 44.260 44.663 -0.403 RESID 67 (L): H 9.410 9.410 9.110 0.300 RESID 68 (H): N 118.380 118.380 119.986 -1.606 RESID 68 (H): HA 5.240 5.240 5.102 0.138 RESID 68 (H): C 173.150 173.150 174.274 -1.124 RESID 68 (H): CA 55.000 55.000 54.630 0.370 RESID 68 (H): CB 30.530 30.530 32.045 -1.515 RESID 68 (H): H 9.230 9.230 9.172 0.058 RESID 69 (L): N 124.460 124.460 127.706 -3.246 RESID 69 (L): HA 5.190 5.190 4.905 0.285 RESID 69 (L): C 175.270 175.270 175.604 -0.334 RESID 69 (L): CA 53.890 53.890 54.146 -0.256 RESID 69 (L): CB 44.380 44.380 42.876 1.504 RESID 69 (L): H 8.340 8.340 8.080 0.260 RESID 70 (V): N 126.940 126.940 124.913 2.027 RESID 70 (V): HA 4.350 4.350 4.487 -0.137 RESID 70 (V): C 174.000 174.000 174.361 -0.361 RESID 70 (V): CA 60.800 60.800 59.940 0.860 RESID 70 (V): CB 34.910 34.910 35.451 -0.541 RESID 70 (V): H 9.200 9.200 9.103 0.097 RESID 71 (L): N 123.130 123.130 122.591 0.539 RESID 71 (L): HA 5.060 5.060 5.040 0.020 RESID 71 (L): C 177.830 177.830 176.952 0.878 RESID 71 (L): CA 53.940 53.940 53.803 0.137 RESID 71 (L): CB 42.850 42.850 42.975 -0.125 RESID 71 (L): H 8.120 8.120 8.324 -0.204 RESID 72 (R): N 123.490 123.490 125.610 -2.120 RESID 72 (R): HA 4.301 4.301 4.338 -0.037 RESID 72 (R): C 175.350 175.350 174.881 0.469 RESID 72 (R): CA 55.610 55.610 56.283 -0.673 RESID 72 (R): CB 31.350 31.350 30.996 0.354 RESID 72 (R): H 8.580 8.580 8.464 0.116 N HA C CA CB H RESID 3 (I): -0.043 -0.130 -1.450 0.841 0.559 -0.326 RESID 4 (F): -1.292 0.091 0.347 0.420 0.092 0.426 RESID 5 (V): -3.220 0.119 -0.496 -0.808 0.750 -0.010 RESID 6 (K): -0.808 -0.027 -0.034 -0.369 0.714 -0.338 RESID 7 (T): -0.353 0.581 0.335 -0.904 1.083 0.349 RESID 8 (L): 0.923 0.066 1.124 0.204 0.646 0.502 RESID 9 (T): -3.234 0.107 0.689 -0.650 0.280 -0.309 RESID 10 (G): -1.456 ----- 0.410 0.332 ----- 0.091 RESID 11 (K): 1.101 -0.282 0.687 1.300 -0.850 -0.819 RESID 12 (T): -0.592 0.352 -0.197 -0.038 0.358 0.174 RESID 13 (I): 0.115 0.072 -0.335 -0.220 0.506 0.982 RESID 14 (T): -1.900 -0.395 -0.283 0.309 -0.074 0.292 RESID 15 (L): -2.484 0.093 -0.379 -0.733 1.653 0.027 RESID 16 (E): -2.042 -0.060 -0.247 -0.548 -0.299 -0.608 RESID 17 (V): -3.455 -0.293 -0.460 -0.469 0.273 0.186 RESID 18 (E): -1.559 0.161 0.734 0.315 -1.928 -0.473 RESID 19 (P): ----- -0.257 -2.234 0.645 0.017 ----- RESID 20 (S): -9.772 -0.047 0.572 -1.917 0.156 -1.212 RESID 21 (D): 0.908 -0.013 1.078 0.707 -0.561 0.425 RESID 22 (T): -4.468 0.129 0.647 -1.837 1.056 -0.323 RESID 23 (I): -0.615 -0.138 1.476 0.011 -1.699 -0.267 RESID 24 (E): -0.444 -0.107 -0.001 0.155 -1.087 1.836 RESID 25 (N): 2.826 -0.011 0.341 0.063 -0.107 0.388 RESID 26 (V): 1.195 -0.291 0.147 1.856 -0.229 0.442 RESID 27 (K): -1.616 0.416 1.341 -0.575 1.556 0.157 RESID 28 (A): 2.877 0.057 1.537 0.708 -0.706 -0.395 RESID 29 (K): 1.106 0.167 1.780 0.311 0.855 0.462 RESID 30 (I): 2.390 -0.203 0.541 1.748 -1.051 0.467 RESID 31 (Q): 2.303 -0.262 0.534 1.423 -0.322 0.529 RESID 32 (D): 0.823 -0.166 -0.055 1.321 -0.091 0.234 RESID 33 (K): -2.883 -0.066 0.343 0.577 -0.713 -0.123 RESID 34 (E): -2.284 0.133 0.919 -1.094 1.301 0.827 RESID 35 (G): -1.008 ----- -0.400 -0.071 ----- 0.386 RESID 36 (I): -1.319 0.104 -0.548 1.351 3.613 -1.329 RESID 37 (P): ----- -0.112 0.755 0.029 0.094 ----- RESID 38 (P): ----- 0.025 0.002 0.374 0.996 ----- RESID 39 (D): -1.435 -0.026 -0.600 -0.913 -1.032 -0.138 RESID 40 (Q): -0.758 0.076 -0.876 0.151 0.310 -0.324 RESID 41 (Q): -1.980 -0.109 0.776 0.318 2.249 0.050 RESID 42 (R): -2.433 -0.014 -0.305 -0.170 0.177 -0.480 RESID 43 (L): -3.653 ----- 0.665 -0.965 0.406 -0.005 RESID 44 (I): -4.986 -0.137 1.864 0.246 1.487 0.386 RESID 45 (F): -1.815 0.098 -0.156 1.661 0.667 -0.057 RESID 46 (A): 2.748 0.088 -0.416 -0.281 0.107 -0.355 RESID 47 (G): -1.537 ----- -0.907 -0.199 ----- -0.581 RESID 48 (K): 0.769 0.088 -0.790 -0.526 0.331 -0.124 RESID 49 (Q): -0.718 -0.007 0.192 -0.120 -0.756 -0.065 RESID 50 (L): -2.247 -0.056 0.479 -0.014 -0.353 -0.210 RESID 51 (E): -0.469 -0.160 -0.628 0.984 -1.535 0.290 RESID 52 (D): -4.507 -0.127 -0.642 -1.139 -0.072 -0.794 RESID 53 (G): -0.136 ----- 0.230 0.037 ----- 1.126 RESID 54 (R): -1.588 0.101 -0.821 0.133 1.473 -0.311 RESID 55 (T): -4.489 0.237 -0.351 -1.167 1.619 -0.303 RESID 56 (L): -6.062 0.179 1.808 0.260 -1.079 -0.390 RESID 57 (S): -1.790 0.255 1.756 -1.427 -0.280 0.372 RESID 58 (D): 2.640 -0.027 -0.127 0.289 -0.456 0.259 RESID 59 (Y): -0.612 -0.001 -0.532 0.440 1.339 -0.323 RESID 60 (N): -2.972 -0.082 -0.085 -0.098 0.064 0.093 RESID 61 (I): -1.053 -0.503 -0.712 0.857 -1.098 -0.550 RESID 62 (Q): -2.189 -0.174 1.343 0.248 0.213 -0.430 RESID 63 (K): 0.672 0.062 -1.047 -0.480 0.835 -0.010 RESID 64 (E): -5.303 0.119 -0.914 0.159 -2.910 0.295 RESID 65 (S): -1.718 0.305 -1.617 0.024 1.465 0.168 RESID 66 (T): -2.326 0.176 -0.020 -0.037 0.427 0.450 RESID 67 (L): -0.848 0.117 0.287 0.195 -0.403 0.300 RESID 68 (H): -1.606 0.138 -1.124 0.370 -1.515 0.058 RESID 69 (L): -3.246 0.285 -0.334 -0.256 1.504 0.260 RESID 70 (V): 2.027 -0.137 -0.361 0.860 -0.541 0.097 RESID 71 (L): 0.539 0.020 0.878 0.137 -0.125 -0.204 RESID 72 (R): -2.120 -0.037 0.469 -0.673 0.354 0.116 DATA CS_STAT_INFO N RMS: 2.644 ppm Count: 68 Average Difference: 1.195 +/- 2.376 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 74 Average Difference: -0.047 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 71 Average Difference: -0.092 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 0.774 ppm Count: 71 Average Difference: -0.055 +/- 0.777 ppm DATA CS_STAT_INFO CB RMS: 1.068 ppm Count: 67 Average Difference: -0.157 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 68 Average Difference: -0.029 +/- 0.510 ppm ############################################################################ For conformer 237: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.933 2.287 RESID 2 (Q): HA 5.249 5.249 5.349 -0.100 RESID 2 (Q): C 175.920 175.920 175.128 0.792 RESID 2 (Q): CA 55.080 55.080 54.644 0.436 RESID 2 (Q): CB 30.760 30.760 30.217 0.543 RESID 2 (Q): H 8.900 8.900 8.457 0.443 RESID 3 (I): N 115.340 115.340 115.354 -0.014 RESID 3 (I): HA 4.213 4.213 4.370 -0.157 RESID 3 (I): C 172.450 172.450 173.395 -0.945 RESID 3 (I): CA 59.570 59.570 59.380 0.190 RESID 3 (I): CB 42.210 42.210 42.217 -0.007 RESID 3 (I): H 8.320 8.320 8.981 -0.661 RESID 4 (F): N 118.110 118.110 119.170 -1.060 RESID 4 (F): HA 5.630 5.630 5.466 0.164 RESID 4 (F): C 175.320 175.320 175.657 -0.337 RESID 4 (F): CA 55.210 55.210 55.445 -0.235 RESID 4 (F): CB 41.480 41.480 41.106 0.374 RESID 4 (F): H 8.610 8.610 8.537 0.073 RESID 5 (V): N 121.000 121.000 122.886 -1.886 RESID 5 (V): HA 4.725 4.725 4.799 -0.074 RESID 5 (V): C 174.870 174.870 174.545 0.325 RESID 5 (V): CA 60.620 60.620 61.472 -0.852 RESID 5 (V): CB 34.230 34.230 33.620 0.610 RESID 5 (V): H 9.300 9.300 9.277 0.023 RESID 6 (K): N 127.520 127.520 128.683 -1.163 RESID 6 (K): HA 5.367 5.367 5.233 0.134 RESID 6 (K): C 177.140 177.140 175.471 1.669 RESID 6 (K): CA 54.520 54.520 54.061 0.459 RESID 6 (K): CB 35.050 35.050 36.460 -1.410 RESID 6 (K): H 8.820 8.820 9.306 -0.486 RESID 7 (T): N 115.400 115.400 116.586 -1.186 RESID 7 (T): HA 4.970 4.970 4.500 0.470 RESID 7 (T): C 176.910 176.910 176.437 0.473 RESID 7 (T): CA 60.470 60.470 59.777 0.693 RESID 7 (T): CB 70.630 70.630 70.821 -0.191 RESID 7 (T): H 8.730 8.730 8.495 0.235 RESID 8 (L): N 121.330 121.330 120.880 0.450 RESID 8 (L): HA 4.310 4.310 4.319 -0.009 RESID 8 (L): C 178.800 178.800 177.805 0.995 RESID 8 (L): CA 57.580 57.580 57.923 -0.343 RESID 8 (L): CB 41.970 41.970 41.628 0.342 RESID 8 (L): H 9.100 9.100 8.813 0.287 RESID 9 (T): N 105.590 105.590 106.012 -0.422 RESID 9 (T): HA 4.428 4.428 4.312 0.116 RESID 9 (T): C 175.520 175.520 175.671 -0.151 RESID 9 (T): CA 61.400 61.400 61.941 -0.541 RESID 9 (T): CB 69.140 69.140 68.991 0.149 RESID 9 (T): H 7.630 7.630 7.642 -0.012 RESID 10 (G): N 108.890 108.890 110.748 -1.858 RESID 10 (G): C 174.070 174.070 173.692 0.378 RESID 10 (G): CA 45.460 45.460 44.964 0.496 RESID 10 (G): H 7.810 7.810 7.634 0.176 RESID 11 (K): N 121.600 121.600 120.746 0.854 RESID 11 (K): HA 4.361 4.361 4.645 -0.284 RESID 11 (K): C 175.940 175.940 175.367 0.573 RESID 11 (K): CA 56.280 56.280 54.954 1.326 RESID 11 (K): CB 33.200 33.200 34.805 -1.605 RESID 11 (K): H 7.280 7.280 7.841 -0.561 RESID 12 (T): N 120.440 120.440 118.445 1.995 RESID 12 (T): HA 5.046 5.046 5.123 -0.077 RESID 12 (T): C 174.320 174.320 174.090 0.230 RESID 12 (T): CA 62.390 62.390 61.353 1.036 RESID 12 (T): CB 69.910 69.910 70.478 -0.567 RESID 12 (T): H 8.650 8.650 8.298 0.352 RESID 13 (I): N 127.110 127.110 125.803 1.307 RESID 13 (I): HA 4.544 4.544 4.536 0.008 RESID 13 (I): C 175.220 175.220 175.371 -0.151 RESID 13 (I): CA 59.980 59.980 59.998 -0.018 RESID 13 (I): CB 40.950 40.950 41.925 -0.975 RESID 13 (I): H 9.450 9.450 9.080 0.370 RESID 14 (T): N 121.520 121.520 122.326 -0.806 RESID 14 (T): HA 4.964 4.964 5.280 -0.316 RESID 14 (T): C 173.790 173.790 173.979 -0.189 RESID 14 (T): CA 61.940 61.940 61.779 0.161 RESID 14 (T): CB 69.650 69.650 69.932 -0.282 RESID 14 (T): H 8.710 8.710 8.323 0.387 RESID 15 (L): N 124.800 124.800 126.884 -2.084 RESID 15 (L): HA 4.780 4.780 4.679 0.101 RESID 15 (L): C 174.670 174.670 174.398 0.272 RESID 15 (L): CA 52.830 52.830 54.390 -1.560 RESID 15 (L): CB 47.070 47.070 46.737 0.333 RESID 15 (L): H 8.710 8.710 9.143 -0.433 RESID 16 (E): N 122.160 122.160 123.622 -1.462 RESID 16 (E): HA 4.917 4.917 5.019 -0.102 RESID 16 (E): C 175.860 175.860 175.778 0.082 RESID 16 (E): CA 54.820 54.820 54.998 -0.178 RESID 16 (E): CB 29.450 29.450 30.440 -0.990 RESID 16 (E): H 8.140 8.140 8.644 -0.504 RESID 17 (V): N 117.210 117.210 119.485 -2.275 RESID 17 (V): HA 4.714 4.714 4.995 -0.281 RESID 17 (V): C 174.160 174.160 174.875 -0.715 RESID 17 (V): CA 58.430 58.430 58.825 -0.396 RESID 17 (V): CB 36.400 36.400 36.011 0.389 RESID 17 (V): H 8.900 8.900 8.979 -0.079 RESID 18 (E): N 118.990 118.990 120.245 -1.255 RESID 18 (E): HA 5.079 5.079 4.956 0.123 RESID 18 (E): C 176.160 176.160 175.602 0.558 RESID 18 (E): CA 52.720 52.720 52.926 -0.206 RESID 18 (E): CB 30.310 30.310 31.596 -1.286 RESID 18 (E): H 8.640 8.640 8.845 -0.205 RESID 19 (P): HA 4.141 4.141 4.430 -0.289 RESID 19 (P): C 175.310 175.310 177.233 -1.923 RESID 19 (P): CA 65.470 65.470 64.995 0.475 RESID 19 (P): CB 31.950 31.950 31.842 0.108 RESID 20 (S): N 103.400 103.400 109.910 -6.510 RESID 20 (S): HA 4.370 4.370 4.279 0.091 RESID 20 (S): C 174.660 174.660 174.109 0.551 RESID 20 (S): CA 57.400 57.400 58.943 -1.543 RESID 20 (S): CB 63.370 63.370 62.627 0.743 RESID 20 (S): H 7.040 7.040 8.019 -0.979 RESID 21 (D): N 123.480 123.480 123.731 -0.251 RESID 21 (D): HA 4.695 4.695 4.736 -0.041 RESID 21 (D): C 176.360 176.360 176.679 -0.319 RESID 21 (D): CA 55.700 55.700 54.388 1.312 RESID 21 (D): CB 40.800 40.800 41.585 -0.785 RESID 21 (D): H 8.030 8.030 7.754 0.276 RESID 22 (T): N 108.800 108.800 113.321 -4.521 RESID 22 (T): HA 4.920 4.920 4.860 0.060 RESID 22 (T): C 176.750 176.750 176.391 0.359 RESID 22 (T): CA 59.690 59.690 61.094 -1.404 RESID 22 (T): CB 71.200 71.200 70.570 0.630 RESID 22 (T): H 7.900 7.900 8.052 -0.152 RESID 23 (I): N 121.190 121.190 121.815 -0.625 RESID 23 (I): HA 3.657 3.657 3.797 -0.140 RESID 23 (I): C 179.040 179.040 178.149 0.891 RESID 23 (I): CA 62.260 62.260 63.100 -0.840 RESID 23 (I): CB 34.350 34.350 36.252 -1.902 RESID 23 (I): H 8.560 8.560 8.780 -0.220 RESID 24 (E): N 120.830 120.830 120.136 0.694 RESID 24 (E): HA 3.917 3.917 3.943 -0.026 RESID 24 (E): C 178.640 178.640 178.631 0.009 RESID 24 (E): CA 60.220 60.220 59.995 0.225 RESID 24 (E): CB 28.280 28.280 29.146 -0.866 RESID 24 (E): H 9.760 9.760 8.468 1.292 RESID 25 (N): N 120.570 120.570 118.198 2.372 RESID 25 (N): HA 4.525 4.525 4.482 0.043 RESID 25 (N): C 178.380 178.380 177.966 0.414 RESID 25 (N): CA 56.060 56.060 56.161 -0.101 RESID 25 (N): CB 38.450 38.450 38.527 -0.077 RESID 25 (N): H 7.920 7.920 7.693 0.227 RESID 26 (V): N 121.710 121.710 120.542 1.168 RESID 26 (V): HA 3.397 3.397 3.634 -0.237 RESID 26 (V): C 177.950 177.950 177.461 0.489 RESID 26 (V): CA 67.660 67.660 66.539 1.121 RESID 26 (V): CB 30.840 30.840 31.438 -0.598 RESID 26 (V): H 8.070 8.070 7.665 0.405 RESID 27 (K): N 118.860 118.860 120.382 -1.522 RESID 27 (K): HA 4.580 4.580 4.428 0.152 RESID 27 (K): C 180.550 180.550 178.682 1.868 RESID 27 (K): CA 59.250 59.250 59.268 -0.018 RESID 27 (K): CB 33.730 33.730 32.451 1.279 RESID 27 (K): H 8.560 8.560 8.342 0.218 RESID 28 (A): N 123.440 123.440 122.846 0.594 RESID 28 (A): HA 4.160 4.160 4.162 -0.002 RESID 28 (A): C 180.300 180.300 179.142 1.158 RESID 28 (A): CA 55.370 55.370 54.967 0.403 RESID 28 (A): CB 17.710 17.710 18.384 -0.673 RESID 28 (A): H 8.060 8.060 8.339 -0.279 RESID 29 (K): N 119.940 119.940 119.372 0.568 RESID 29 (K): HA 4.207 4.207 4.033 0.174 RESID 29 (K): C 180.320 180.320 179.010 1.310 RESID 29 (K): CA 59.650 59.650 59.513 0.137 RESID 29 (K): CB 33.290 33.290 32.410 0.880 RESID 29 (K): H 7.850 7.850 7.816 0.034 RESID 30 (I): N 121.080 121.080 120.252 0.828 RESID 30 (I): HA 3.507 3.507 3.676 -0.169 RESID 30 (I): C 178.310 178.310 177.563 0.747 RESID 30 (I): CA 66.150 66.150 65.280 0.870 RESID 30 (I): CB 36.800 36.800 37.701 -0.901 RESID 30 (I): H 8.280 8.280 7.807 0.473 RESID 31 (Q): N 123.490 123.490 121.468 2.022 RESID 31 (Q): HA 3.829 3.829 4.020 -0.191 RESID 31 (Q): C 178.890 178.890 178.486 0.404 RESID 31 (Q): CA 60.000 60.000 59.343 0.657 RESID 31 (Q): CB 27.720 27.720 28.522 -0.802 RESID 31 (Q): H 8.580 8.580 8.325 0.255 RESID 32 (D): N 119.360 119.360 118.587 0.773 RESID 32 (D): HA 4.354 4.354 4.437 -0.083 RESID 32 (D): C 177.250 177.250 178.189 -0.939 RESID 32 (D): CA 57.190 57.190 56.527 0.663 RESID 32 (D): CB 40.580 40.580 40.901 -0.321 RESID 32 (D): H 8.010 8.010 7.786 0.224 RESID 33 (K): N 115.130 115.130 118.707 -3.577 RESID 33 (K): HA 4.337 4.337 4.213 0.124 RESID 33 (K): C 177.870 177.870 177.985 -0.115 RESID 33 (K): CA 58.050 58.050 58.232 -0.182 RESID 33 (K): CB 34.170 34.170 33.110 1.060 RESID 33 (K): H 7.430 7.430 7.732 -0.302 RESID 34 (E): N 113.870 113.870 115.047 -1.177 RESID 34 (E): HA 4.625 4.625 4.426 0.199 RESID 34 (E): C 177.840 177.840 177.099 0.741 RESID 34 (E): CA 55.170 55.170 55.655 -0.485 RESID 34 (E): CB 32.660 32.660 31.280 1.380 RESID 34 (E): H 8.740 8.740 8.232 0.508 RESID 35 (G): N 108.650 108.650 107.926 0.724 RESID 35 (G): C 173.960 173.960 174.823 -0.863 RESID 35 (G): CA 46.080 46.080 45.542 0.538 RESID 35 (G): H 8.530 8.530 7.880 0.650 RESID 36 (I): N 119.880 119.880 122.871 -2.991 RESID 36 (I): HA 4.445 4.445 4.487 -0.042 RESID 36 (I): C 173.590 173.590 174.184 -0.594 RESID 36 (I): CA 57.750 57.750 56.499 1.251 RESID 36 (I): CB 40.580 40.580 37.234 3.346 RESID 36 (I): H 6.150 6.150 7.672 -1.522 RESID 37 (P): HA 4.634 4.634 4.559 0.075 RESID 37 (P): C 176.940 176.940 176.127 0.813 RESID 37 (P): CA 61.660 61.660 62.325 -0.665 RESID 37 (P): CB 31.850 31.850 31.326 0.524 RESID 38 (P): HA 4.117 4.117 4.230 -0.113 RESID 38 (P): C 178.320 178.320 178.009 0.311 RESID 38 (P): CA 66.260 66.260 65.229 1.031 RESID 38 (P): CB 32.890 32.890 31.792 1.098 RESID 39 (D): N 113.380 113.380 116.356 -2.976 RESID 39 (D): HA 4.430 4.430 4.355 0.075 RESID 39 (D): C 177.090 177.090 177.414 -0.324 RESID 39 (D): CA 55.640 55.640 56.806 -1.166 RESID 39 (D): CB 39.540 39.540 39.407 0.133 RESID 39 (D): H 8.550 8.550 8.978 -0.428 RESID 40 (Q): N 116.780 116.780 117.853 -1.073 RESID 40 (Q): HA 4.464 4.464 4.241 0.223 RESID 40 (Q): C 175.380 175.380 176.105 -0.725 RESID 40 (Q): CA 55.640 55.640 56.962 -1.322 RESID 40 (Q): CB 30.140 30.140 29.689 0.451 RESID 40 (Q): H 7.820 7.820 7.919 -0.099 RESID 41 (Q): N 117.720 117.720 118.131 -0.411 RESID 41 (Q): HA 4.244 4.244 4.456 -0.212 RESID 41 (Q): C 176.300 176.300 175.305 0.995 RESID 41 (Q): CA 56.470 56.470 55.711 0.759 RESID 41 (Q): CB 31.650 31.650 30.605 1.045 RESID 41 (Q): H 7.480 7.480 7.491 -0.011 RESID 42 (R): N 122.680 122.680 123.353 -0.673 RESID 42 (R): HA 4.500 4.500 4.652 -0.152 RESID 42 (R): C 174.050 174.050 173.848 0.202 RESID 42 (R): CA 55.050 55.050 54.166 0.884 RESID 42 (R): CB 31.750 31.750 34.054 -2.304 RESID 42 (R): H 8.530 8.530 8.685 -0.155 RESID 43 (L): N 124.040 124.040 124.761 -0.721 RESID 43 (L): C 175.290 175.290 175.883 -0.593 RESID 43 (L): CA 52.980 52.980 53.398 -0.418 RESID 43 (L): CB 45.790 45.790 44.947 0.843 RESID 43 (L): H 8.820 8.820 8.751 0.069 RESID 44 (I): N 121.920 121.920 117.353 4.567 RESID 44 (I): HA 4.992 4.992 5.083 -0.091 RESID 44 (I): C 176.060 176.060 173.562 2.498 RESID 44 (I): CA 58.980 58.980 59.377 -0.397 RESID 44 (I): CB 41.420 41.420 41.880 -0.460 RESID 44 (I): H 9.030 9.030 9.160 -0.130 RESID 45 (F): N 125.390 125.390 128.210 -2.820 RESID 45 (F): HA 5.045 5.045 5.036 0.009 RESID 45 (F): C 174.470 174.470 174.756 -0.286 RESID 45 (F): CA 57.020 57.020 55.855 1.165 RESID 45 (F): CB 43.760 43.760 41.863 1.897 RESID 45 (F): H 8.830 8.830 8.404 0.426 RESID 46 (A): N 132.200 132.200 130.729 1.471 RESID 46 (A): HA 3.690 3.690 3.731 -0.041 RESID 46 (A): C 177.290 177.290 177.287 0.003 RESID 46 (A): CA 52.540 52.540 52.398 0.142 RESID 46 (A): CB 16.570 16.570 16.317 0.253 RESID 46 (A): H 8.810 8.810 8.677 0.133 RESID 47 (G): N 102.340 102.340 105.160 -2.820 RESID 47 (G): C 173.810 173.810 174.213 -0.403 RESID 47 (G): CA 45.350 45.350 45.248 0.101 RESID 47 (G): H 8.130 8.130 8.357 -0.227 RESID 48 (K): N 121.570 121.570 121.746 -0.176 RESID 48 (K): HA 4.622 4.622 4.572 0.050 RESID 48 (K): C 174.700 174.700 174.900 -0.200 RESID 48 (K): CA 54.550 54.550 54.964 -0.414 RESID 48 (K): CB 34.530 34.530 34.785 -0.255 RESID 48 (K): H 7.980 7.980 7.700 0.280 RESID 49 (Q): N 122.410 122.410 126.087 -3.677 RESID 49 (Q): HA 4.560 4.560 4.171 0.389 RESID 49 (Q): C 175.670 175.670 175.280 0.390 RESID 49 (Q): CA 55.740 55.740 56.283 -0.543 RESID 49 (Q): CB 29.000 29.000 28.699 0.301 RESID 49 (Q): H 8.600 8.600 8.538 0.062 RESID 50 (L): N 125.520 125.520 128.253 -2.733 RESID 50 (L): HA 4.090 4.090 4.019 0.071 RESID 50 (L): C 176.660 176.660 176.112 0.548 RESID 50 (L): CA 54.240 54.240 54.420 -0.180 RESID 50 (L): CB 41.570 41.570 42.161 -0.591 RESID 50 (L): H 8.530 8.530 8.130 0.400 RESID 51 (E): N 122.940 122.940 123.444 -0.504 RESID 51 (E): HA 4.488 4.488 4.561 -0.073 RESID 51 (E): C 175.870 175.870 176.751 -0.881 RESID 51 (E): CA 55.960 55.960 55.055 0.905 RESID 51 (E): CB 31.570 31.570 32.122 -0.552 RESID 51 (E): H 8.400 8.400 8.662 -0.262 RESID 52 (D): N 120.030 120.030 127.486 -7.456 RESID 52 (D): HA 4.359 4.359 4.519 -0.160 RESID 52 (D): C 177.330 177.330 177.135 0.195 RESID 52 (D): CA 56.960 56.960 56.511 0.449 RESID 52 (D): CB 40.850 40.850 40.896 -0.046 RESID 52 (D): H 8.160 8.160 8.889 -0.729 RESID 53 (G): N 106.660 106.660 105.586 1.074 RESID 53 (G): C 174.870 174.870 174.422 0.448 RESID 53 (G): CA 45.170 45.170 44.451 0.719 RESID 53 (G): H 9.390 9.390 8.436 0.954 RESID 54 (R): N 119.050 119.050 119.822 -0.772 RESID 54 (R): HA 4.695 4.695 4.666 0.029 RESID 54 (R): C 175.350 175.350 175.424 -0.074 RESID 54 (R): CA 54.390 54.390 54.830 -0.439 RESID 54 (R): CB 32.650 32.650 32.585 0.065 RESID 54 (R): H 7.460 7.460 7.581 -0.121 RESID 55 (T): N 108.400 108.400 111.576 -3.176 RESID 55 (T): HA 5.240 5.240 5.313 -0.073 RESID 55 (T): C 176.560 176.560 176.195 0.365 RESID 55 (T): CA 59.690 59.690 59.911 -0.221 RESID 55 (T): CB 72.260 72.260 71.598 0.662 RESID 55 (T): H 8.730 8.730 8.881 -0.151 RESID 56 (L): N 117.920 117.920 122.240 -4.320 RESID 56 (L): HA 4.060 4.060 4.025 0.035 RESID 56 (L): C 180.810 180.810 179.261 1.549 RESID 56 (L): CA 58.710 58.710 58.513 0.197 RESID 56 (L): CB 40.370 40.370 40.369 0.001 RESID 56 (L): H 8.140 8.140 8.333 -0.193 RESID 57 (S): N 113.330 113.330 115.310 -1.980 RESID 57 (S): HA 4.370 4.370 4.089 0.281 RESID 57 (S): C 178.310 178.310 177.003 1.307 RESID 57 (S): CA 61.080 61.080 61.705 -0.625 RESID 57 (S): CB 62.530 62.530 62.462 0.068 RESID 57 (S): H 8.470 8.470 8.097 0.373 RESID 58 (D): N 124.190 124.190 123.209 0.981 RESID 58 (D): HA 4.296 4.296 4.349 -0.053 RESID 58 (D): C 177.400 177.400 177.614 -0.214 RESID 58 (D): CA 57.180 57.180 56.653 0.527 RESID 58 (D): CB 40.100 40.100 40.476 -0.376 RESID 58 (D): H 7.930 7.930 7.872 0.058 RESID 59 (Y): N 115.510 115.510 117.058 -1.548 RESID 59 (Y): HA 4.670 4.670 4.531 0.139 RESID 59 (Y): C 174.700 174.700 175.059 -0.359 RESID 59 (Y): CA 58.250 58.250 57.056 1.194 RESID 59 (Y): CB 40.070 40.070 38.022 2.048 RESID 59 (Y): H 7.250 7.250 7.502 -0.252 RESID 60 (N): N 115.900 115.900 116.835 -0.935 RESID 60 (N): HA 4.355 4.355 4.434 -0.079 RESID 60 (N): C 174.340 174.340 174.417 -0.077 RESID 60 (N): CA 54.120 54.120 54.252 -0.132 RESID 60 (N): CB 37.410 37.410 37.566 -0.156 RESID 60 (N): H 8.150 8.150 7.981 0.169 RESID 61 (I): N 118.600 118.600 119.074 -0.474 RESID 61 (I): HA 3.393 3.393 3.747 -0.354 RESID 61 (I): C 174.610 174.610 175.503 -0.893 RESID 61 (I): CA 62.420 62.420 61.173 1.247 RESID 61 (I): CB 36.740 36.740 36.948 -0.208 RESID 61 (I): H 7.250 7.250 8.025 -0.775 RESID 62 (Q): N 124.740 124.740 125.000 -0.260 RESID 62 (Q): HA 4.506 4.506 4.636 -0.130 RESID 62 (Q): C 175.970 175.970 175.217 0.753 RESID 62 (Q): CA 53.660 53.660 52.741 0.919 RESID 62 (Q): CB 31.650 31.650 31.614 0.036 RESID 62 (Q): H 7.610 7.610 7.983 -0.373 RESID 63 (K): N 120.300 120.300 119.974 0.326 RESID 63 (K): HA 4.001 4.001 4.291 -0.290 RESID 63 (K): C 175.810 175.810 177.211 -1.401 RESID 63 (K): CA 57.790 57.790 57.184 0.607 RESID 63 (K): CB 32.650 32.650 32.221 0.430 RESID 63 (K): H 8.490 8.490 8.554 -0.064 RESID 64 (E): N 113.950 113.950 118.155 -4.205 RESID 64 (E): HA 3.465 3.465 3.208 0.257 RESID 64 (E): C 175.250 175.250 176.287 -1.037 RESID 64 (E): CA 57.890 57.890 57.527 0.363 RESID 64 (E): CB 25.900 25.900 28.315 -2.415 RESID 64 (E): H 9.280 9.280 8.582 0.698 RESID 65 (S): N 114.730 114.730 116.153 -1.423 RESID 65 (S): HA 4.640 4.640 4.406 0.234 RESID 65 (S): C 172.160 172.160 173.967 -1.807 RESID 65 (S): CA 60.890 60.890 60.388 0.502 RESID 65 (S): CB 64.910 64.910 63.869 1.041 RESID 65 (S): H 7.670 7.670 7.578 0.092 RESID 66 (T): N 117.110 117.110 120.421 -3.311 RESID 66 (T): HA 5.270 5.270 4.953 0.317 RESID 66 (T): C 173.950 173.950 174.243 -0.293 RESID 66 (T): CA 62.340 62.340 62.575 -0.235 RESID 66 (T): CB 70.080 70.080 69.944 0.136 RESID 66 (T): H 8.730 8.730 8.721 0.009 RESID 67 (L): N 127.110 127.110 127.350 -0.240 RESID 67 (L): HA 5.060 5.060 5.185 -0.125 RESID 67 (L): C 175.770 175.770 175.770 0.000 RESID 67 (L): CA 53.900 53.900 53.681 0.219 RESID 67 (L): CB 44.260 44.260 44.119 0.141 RESID 67 (L): H 9.410 9.410 9.309 0.101 RESID 68 (H): N 118.380 118.380 122.200 -3.820 RESID 68 (H): HA 5.240 5.240 5.501 -0.261 RESID 68 (H): C 173.150 173.150 173.908 -0.758 RESID 68 (H): CA 55.000 55.000 54.390 0.610 RESID 68 (H): CB 30.530 30.530 33.501 -2.971 RESID 68 (H): H 9.230 9.230 9.349 -0.119 RESID 69 (L): N 124.460 124.460 127.929 -3.469 RESID 69 (L): HA 5.190 5.190 5.256 -0.066 RESID 69 (L): C 175.270 175.270 174.609 0.661 RESID 69 (L): CA 53.890 53.890 54.102 -0.212 RESID 69 (L): CB 44.380 44.380 43.795 0.585 RESID 69 (L): H 8.340 8.340 8.395 -0.055 RESID 70 (V): N 126.940 126.940 127.123 -0.183 RESID 70 (V): HA 4.350 4.350 4.421 -0.071 RESID 70 (V): C 174.000 174.000 174.963 -0.963 RESID 70 (V): CA 60.800 60.800 60.788 0.012 RESID 70 (V): CB 34.910 34.910 33.849 1.061 RESID 70 (V): H 9.200 9.200 9.169 0.031 RESID 71 (L): N 123.130 123.130 127.459 -4.329 RESID 71 (L): HA 5.060 5.060 4.650 0.410 RESID 71 (L): C 177.830 177.830 177.591 0.239 RESID 71 (L): CA 53.940 53.940 54.559 -0.619 RESID 71 (L): CB 42.850 42.850 42.300 0.550 RESID 71 (L): H 8.120 8.120 8.681 -0.561 RESID 72 (R): N 123.490 123.490 126.868 -3.378 RESID 72 (R): HA 4.301 4.301 4.337 -0.036 RESID 72 (R): C 175.350 175.350 175.107 0.243 RESID 72 (R): CA 55.610 55.610 55.822 -0.212 RESID 72 (R): CB 31.350 31.350 28.939 2.411 RESID 72 (R): H 8.580 8.580 8.659 -0.079 N HA C CA CB H RESID 3 (I): -0.014 -0.157 -0.945 0.190 -0.007 -0.661 RESID 4 (F): -1.060 0.164 -0.337 -0.235 0.374 0.073 RESID 5 (V): -1.886 -0.074 0.325 -0.852 0.610 0.023 RESID 6 (K): -1.163 0.134 1.669 0.459 -1.410 -0.486 RESID 7 (T): -1.186 0.470 0.473 0.693 -0.191 0.235 RESID 8 (L): 0.450 -0.009 0.995 -0.343 0.342 0.287 RESID 9 (T): -0.422 0.116 -0.151 -0.541 0.149 -0.012 RESID 10 (G): -1.858 ----- 0.378 0.496 ----- 0.176 RESID 11 (K): 0.854 -0.284 0.573 1.326 -1.605 -0.561 RESID 12 (T): 1.995 -0.077 0.230 1.036 -0.567 0.352 RESID 13 (I): 1.307 0.008 -0.151 -0.018 -0.975 0.370 RESID 14 (T): -0.806 -0.316 -0.189 0.161 -0.282 0.387 RESID 15 (L): -2.084 0.101 0.272 -1.560 0.333 -0.433 RESID 16 (E): -1.462 -0.102 0.082 -0.178 -0.990 -0.504 RESID 17 (V): -2.275 -0.281 -0.715 -0.396 0.389 -0.079 RESID 18 (E): -1.255 0.123 0.558 -0.206 -1.286 -0.205 RESID 19 (P): ----- -0.289 -1.923 0.475 0.108 ----- RESID 20 (S): -6.510 0.091 0.551 -1.543 0.743 -0.979 RESID 21 (D): -0.251 -0.041 -0.319 1.312 -0.785 0.276 RESID 22 (T): -4.521 0.060 0.359 -1.404 0.630 -0.152 RESID 23 (I): -0.625 -0.140 0.891 -0.840 -1.902 -0.220 RESID 24 (E): 0.694 -0.026 0.009 0.225 -0.866 1.292 RESID 25 (N): 2.372 0.043 0.414 -0.101 -0.077 0.227 RESID 26 (V): 1.168 -0.237 0.489 1.121 -0.598 0.405 RESID 27 (K): -1.522 0.152 1.868 -0.018 1.279 0.218 RESID 28 (A): 0.594 -0.002 1.158 0.403 -0.673 -0.279 RESID 29 (K): 0.568 0.174 1.310 0.137 0.880 0.034 RESID 30 (I): 0.828 -0.169 0.747 0.870 -0.901 0.473 RESID 31 (Q): 2.022 -0.191 0.404 0.657 -0.802 0.255 RESID 32 (D): 0.773 -0.083 -0.939 0.663 -0.321 0.224 RESID 33 (K): -3.577 0.124 -0.115 -0.182 1.060 -0.302 RESID 34 (E): -1.177 0.199 0.741 -0.485 1.380 0.508 RESID 35 (G): 0.724 ----- -0.863 0.538 ----- 0.650 RESID 36 (I): -2.991 -0.042 -0.594 1.251 3.346 -1.522 RESID 37 (P): ----- 0.075 0.813 -0.665 0.524 ----- RESID 38 (P): ----- -0.113 0.311 1.031 1.098 ----- RESID 39 (D): -2.976 0.075 -0.324 -1.166 0.133 -0.428 RESID 40 (Q): -1.073 0.223 -0.725 -1.322 0.451 -0.099 RESID 41 (Q): -0.411 -0.212 0.995 0.759 1.045 -0.011 RESID 42 (R): -0.673 -0.152 0.202 0.884 -2.304 -0.155 RESID 43 (L): -0.721 ----- -0.593 -0.418 0.843 0.069 RESID 44 (I): 4.567 -0.091 2.498 -0.397 -0.460 -0.130 RESID 45 (F): -2.820 0.009 -0.286 1.165 1.897 0.426 RESID 46 (A): 1.471 -0.041 0.003 0.142 0.253 0.133 RESID 47 (G): -2.820 ----- -0.403 0.101 ----- -0.227 RESID 48 (K): -0.176 0.050 -0.200 -0.414 -0.255 0.280 RESID 49 (Q): -3.677 0.389 0.390 -0.543 0.301 0.062 RESID 50 (L): -2.733 0.071 0.548 -0.180 -0.591 0.400 RESID 51 (E): -0.504 -0.073 -0.881 0.905 -0.552 -0.262 RESID 52 (D): -7.456 -0.160 0.195 0.449 -0.046 -0.729 RESID 53 (G): 1.074 ----- 0.448 0.719 ----- 0.954 RESID 54 (R): -0.772 0.029 -0.074 -0.439 0.065 -0.121 RESID 55 (T): -3.176 -0.073 0.365 -0.221 0.662 -0.151 RESID 56 (L): -4.320 0.035 1.549 0.197 0.001 -0.193 RESID 57 (S): -1.980 0.281 1.307 -0.625 0.068 0.373 RESID 58 (D): 0.981 -0.053 -0.214 0.527 -0.376 0.058 RESID 59 (Y): -1.548 0.139 -0.359 1.194 2.048 -0.252 RESID 60 (N): -0.935 -0.079 -0.077 -0.132 -0.156 0.169 RESID 61 (I): -0.474 -0.354 -0.893 1.247 -0.208 -0.775 RESID 62 (Q): -0.260 -0.130 0.753 0.919 0.036 -0.373 RESID 63 (K): 0.326 -0.290 -1.401 0.607 0.430 -0.064 RESID 64 (E): -4.205 0.257 -1.037 0.363 -2.415 0.698 RESID 65 (S): -1.423 0.234 -1.807 0.502 1.041 0.092 RESID 66 (T): -3.311 0.317 -0.293 -0.235 0.136 0.009 RESID 67 (L): -0.240 -0.125 0.000 0.219 0.141 0.101 RESID 68 (H): -3.820 -0.261 -0.758 0.610 -2.971 -0.119 RESID 69 (L): -3.469 -0.066 0.661 -0.212 0.585 -0.055 RESID 70 (V): -0.183 -0.071 -0.963 0.012 1.061 0.031 RESID 71 (L): -4.329 0.410 0.239 -0.619 0.550 -0.561 RESID 72 (R): -3.378 -0.036 0.243 -0.212 2.411 -0.079 DATA CS_STAT_INFO N RMS: 2.404 ppm Count: 68 Average Difference: 1.110 +/- 2.149 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 74 Average Difference: -0.020 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.818 ppm Count: 71 Average Difference: -0.117 +/- 0.815 ppm DATA CS_STAT_INFO CA RMS: 0.716 ppm Count: 71 Average Difference: -0.117 +/- 0.711 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 67 Average Difference: -0.050 +/- 1.076 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 68 Average Difference: 0.006 +/- 0.440 ppm ############################################################################ For conformer 238: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.911 3.309 RESID 2 (Q): HA 5.249 5.249 5.412 -0.163 RESID 2 (Q): C 175.920 175.920 175.889 0.031 RESID 2 (Q): CA 55.080 55.080 54.733 0.347 RESID 2 (Q): CB 30.760 30.760 30.002 0.758 RESID 2 (Q): H 8.900 8.900 8.354 0.546 RESID 3 (I): N 115.340 115.340 116.163 -0.823 RESID 3 (I): HA 4.213 4.213 4.584 -0.371 RESID 3 (I): C 172.450 172.450 173.353 -0.903 RESID 3 (I): CA 59.570 59.570 59.227 0.343 RESID 3 (I): CB 42.210 42.210 41.995 0.215 RESID 3 (I): H 8.320 8.320 8.727 -0.407 RESID 4 (F): N 118.110 118.110 119.586 -1.476 RESID 4 (F): HA 5.630 5.630 5.666 -0.036 RESID 4 (F): C 175.320 175.320 175.428 -0.108 RESID 4 (F): CA 55.210 55.210 55.684 -0.474 RESID 4 (F): CB 41.480 41.480 42.455 -0.975 RESID 4 (F): H 8.610 8.610 8.211 0.399 RESID 5 (V): N 121.000 121.000 121.513 -0.513 RESID 5 (V): HA 4.725 4.725 4.560 0.165 RESID 5 (V): C 174.870 174.870 174.865 0.005 RESID 5 (V): CA 60.620 60.620 61.240 -0.620 RESID 5 (V): CB 34.230 34.230 34.681 -0.451 RESID 5 (V): H 9.300 9.300 8.810 0.490 RESID 6 (K): N 127.520 127.520 128.168 -0.648 RESID 6 (K): HA 5.367 5.367 5.047 0.320 RESID 6 (K): C 177.140 177.140 176.806 0.334 RESID 6 (K): CA 54.520 54.520 55.043 -0.523 RESID 6 (K): CB 35.050 35.050 34.188 0.862 RESID 6 (K): H 8.820 8.820 8.839 -0.019 RESID 7 (T): N 115.400 115.400 117.063 -1.663 RESID 7 (T): HA 4.970 4.970 4.588 0.382 RESID 7 (T): C 176.910 176.910 176.591 0.319 RESID 7 (T): CA 60.470 60.470 60.539 -0.069 RESID 7 (T): CB 70.630 70.630 70.014 0.616 RESID 7 (T): H 8.730 8.730 8.473 0.257 RESID 8 (L): N 121.330 121.330 120.008 1.322 RESID 8 (L): HA 4.310 4.310 4.415 -0.105 RESID 8 (L): C 178.800 178.800 177.762 1.038 RESID 8 (L): CA 57.580 57.580 56.901 0.680 RESID 8 (L): CB 41.970 41.970 41.519 0.451 RESID 8 (L): H 9.100 9.100 8.630 0.470 RESID 9 (T): N 105.590 105.590 110.131 -4.541 RESID 9 (T): HA 4.428 4.428 4.387 0.041 RESID 9 (T): C 175.520 175.520 175.996 -0.476 RESID 9 (T): CA 61.400 61.400 61.402 -0.002 RESID 9 (T): CB 69.140 69.140 69.029 0.111 RESID 9 (T): H 7.630 7.630 7.594 0.036 RESID 10 (G): N 108.890 108.890 110.857 -1.967 RESID 10 (G): C 174.070 174.070 174.113 -0.043 RESID 10 (G): CA 45.460 45.460 45.445 0.015 RESID 10 (G): H 7.810 7.810 7.884 -0.074 RESID 11 (K): N 121.600 121.600 121.882 -0.282 RESID 11 (K): HA 4.361 4.361 4.448 -0.087 RESID 11 (K): C 175.940 175.940 175.922 0.018 RESID 11 (K): CA 56.280 56.280 55.515 0.765 RESID 11 (K): CB 33.200 33.200 33.097 0.103 RESID 11 (K): H 7.280 7.280 7.460 -0.180 RESID 12 (T): N 120.440 120.440 123.677 -3.237 RESID 12 (T): HA 5.046 5.046 4.468 0.578 RESID 12 (T): C 174.320 174.320 174.688 -0.368 RESID 12 (T): CA 62.390 62.390 63.229 -0.839 RESID 12 (T): CB 69.910 69.910 68.843 1.067 RESID 12 (T): H 8.650 8.650 8.436 0.214 RESID 13 (I): N 127.110 127.110 127.885 -0.775 RESID 13 (I): HA 4.544 4.544 4.318 0.226 RESID 13 (I): C 175.220 175.220 175.947 -0.727 RESID 13 (I): CA 59.980 59.980 58.797 1.183 RESID 13 (I): CB 40.950 40.950 38.510 2.440 RESID 13 (I): H 9.450 9.450 8.934 0.516 RESID 14 (T): N 121.520 121.520 121.961 -0.441 RESID 14 (T): HA 4.964 4.964 4.413 0.551 RESID 14 (T): C 173.790 173.790 173.620 0.170 RESID 14 (T): CA 61.940 61.940 62.753 -0.813 RESID 14 (T): CB 69.650 69.650 69.346 0.304 RESID 14 (T): H 8.710 8.710 8.582 0.128 RESID 15 (L): N 124.800 124.800 128.979 -4.179 RESID 15 (L): HA 4.780 4.780 4.658 0.122 RESID 15 (L): C 174.670 174.670 175.282 -0.612 RESID 15 (L): CA 52.830 52.830 53.832 -1.002 RESID 15 (L): CB 47.070 47.070 44.895 2.175 RESID 15 (L): H 8.710 8.710 8.870 -0.160 RESID 16 (E): N 122.160 122.160 123.894 -1.734 RESID 16 (E): HA 4.917 4.917 5.346 -0.429 RESID 16 (E): C 175.860 175.860 176.270 -0.410 RESID 16 (E): CA 54.820 54.820 55.377 -0.557 RESID 16 (E): CB 29.450 29.450 30.683 -1.233 RESID 16 (E): H 8.140 8.140 8.738 -0.598 RESID 17 (V): N 117.210 117.210 118.650 -1.440 RESID 17 (V): HA 4.714 4.714 4.806 -0.092 RESID 17 (V): C 174.160 174.160 174.954 -0.794 RESID 17 (V): CA 58.430 58.430 58.572 -0.142 RESID 17 (V): CB 36.400 36.400 35.569 0.831 RESID 17 (V): H 8.900 8.900 9.035 -0.135 RESID 18 (E): N 118.990 118.990 120.376 -1.386 RESID 18 (E): HA 5.079 5.079 4.774 0.305 RESID 18 (E): C 176.160 176.160 175.552 0.608 RESID 18 (E): CA 52.720 52.720 52.480 0.240 RESID 18 (E): CB 30.310 30.310 30.070 0.240 RESID 18 (E): H 8.640 8.640 8.397 0.243 RESID 19 (P): HA 4.141 4.141 4.370 -0.229 RESID 19 (P): C 175.310 175.310 177.181 -1.871 RESID 19 (P): CA 65.470 65.470 64.849 0.621 RESID 19 (P): CB 31.950 31.950 32.140 -0.190 RESID 20 (S): N 103.400 103.400 110.760 -7.360 RESID 20 (S): HA 4.370 4.370 4.327 0.043 RESID 20 (S): C 174.660 174.660 174.612 0.048 RESID 20 (S): CA 57.400 57.400 58.358 -0.958 RESID 20 (S): CB 63.370 63.370 63.226 0.144 RESID 20 (S): H 7.040 7.040 7.923 -0.882 RESID 21 (D): N 123.480 123.480 125.294 -1.814 RESID 21 (D): HA 4.695 4.695 4.760 -0.065 RESID 21 (D): C 176.360 176.360 175.866 0.494 RESID 21 (D): CA 55.700 55.700 55.200 0.499 RESID 21 (D): CB 40.800 40.800 41.585 -0.785 RESID 21 (D): H 8.030 8.030 7.630 0.400 RESID 22 (T): N 108.800 108.800 111.892 -3.092 RESID 22 (T): HA 4.920 4.920 4.858 0.062 RESID 22 (T): C 176.750 176.750 176.281 0.469 RESID 22 (T): CA 59.690 59.690 61.458 -1.768 RESID 22 (T): CB 71.200 71.200 70.195 1.005 RESID 22 (T): H 7.900 7.900 8.226 -0.326 RESID 23 (I): N 121.190 121.190 122.102 -0.912 RESID 23 (I): HA 3.657 3.657 3.817 -0.160 RESID 23 (I): C 179.040 179.040 177.674 1.366 RESID 23 (I): CA 62.260 62.260 62.610 -0.350 RESID 23 (I): CB 34.350 34.350 36.284 -1.934 RESID 23 (I): H 8.560 8.560 8.562 -0.002 RESID 24 (E): N 120.830 120.830 121.577 -0.747 RESID 24 (E): HA 3.917 3.917 3.900 0.017 RESID 24 (E): C 178.640 178.640 178.685 -0.045 RESID 24 (E): CA 60.220 60.220 60.017 0.203 RESID 24 (E): CB 28.280 28.280 29.516 -1.236 RESID 24 (E): H 9.760 9.760 8.665 1.095 RESID 25 (N): N 120.570 120.570 117.998 2.572 RESID 25 (N): HA 4.525 4.525 4.506 0.019 RESID 25 (N): C 178.380 178.380 177.922 0.458 RESID 25 (N): CA 56.060 56.060 56.190 -0.130 RESID 25 (N): CB 38.450 38.450 38.642 -0.192 RESID 25 (N): H 7.920 7.920 7.568 0.352 RESID 26 (V): N 121.710 121.710 120.322 1.388 RESID 26 (V): HA 3.397 3.397 3.609 -0.212 RESID 26 (V): C 177.950 177.950 177.750 0.200 RESID 26 (V): CA 67.660 67.660 66.508 1.152 RESID 26 (V): CB 30.840 30.840 31.394 -0.554 RESID 26 (V): H 8.070 8.070 8.043 0.027 RESID 27 (K): N 118.860 118.860 119.864 -1.004 RESID 27 (K): HA 4.580 4.580 4.216 0.364 RESID 27 (K): C 180.550 180.550 179.001 1.549 RESID 27 (K): CA 59.250 59.250 59.447 -0.197 RESID 27 (K): CB 33.730 33.730 32.291 1.439 RESID 27 (K): H 8.560 8.560 8.347 0.213 RESID 28 (A): N 123.440 123.440 122.464 0.976 RESID 28 (A): HA 4.160 4.160 4.033 0.127 RESID 28 (A): C 180.300 180.300 179.208 1.092 RESID 28 (A): CA 55.370 55.370 55.236 0.134 RESID 28 (A): CB 17.710 17.710 18.376 -0.666 RESID 28 (A): H 8.060 8.060 8.369 -0.309 RESID 29 (K): N 119.940 119.940 118.944 0.996 RESID 29 (K): HA 4.207 4.207 4.078 0.129 RESID 29 (K): C 180.320 180.320 179.047 1.273 RESID 29 (K): CA 59.650 59.650 59.282 0.367 RESID 29 (K): CB 33.290 33.290 32.353 0.937 RESID 29 (K): H 7.850 7.850 7.594 0.256 RESID 30 (I): N 121.080 121.080 120.312 0.768 RESID 30 (I): HA 3.507 3.507 3.792 -0.285 RESID 30 (I): C 178.310 178.310 177.588 0.722 RESID 30 (I): CA 66.150 66.150 64.143 2.007 RESID 30 (I): CB 36.800 36.800 37.192 -0.392 RESID 30 (I): H 8.280 8.280 7.864 0.416 RESID 31 (Q): N 123.490 123.490 121.641 1.849 RESID 31 (Q): HA 3.829 3.829 4.156 -0.327 RESID 31 (Q): C 178.890 178.890 178.043 0.847 RESID 31 (Q): CA 60.000 60.000 59.336 0.664 RESID 31 (Q): CB 27.720 27.720 28.509 -0.789 RESID 31 (Q): H 8.580 8.580 8.100 0.480 RESID 32 (D): N 119.360 119.360 118.179 1.181 RESID 32 (D): HA 4.354 4.354 4.409 -0.055 RESID 32 (D): C 177.250 177.250 178.416 -1.166 RESID 32 (D): CA 57.190 57.190 56.732 0.458 RESID 32 (D): CB 40.580 40.580 40.860 -0.280 RESID 32 (D): H 8.010 8.010 7.969 0.041 RESID 33 (K): N 115.130 115.130 118.167 -3.037 RESID 33 (K): HA 4.337 4.337 4.336 0.001 RESID 33 (K): C 177.870 177.870 178.296 -0.426 RESID 33 (K): CA 58.050 58.050 58.002 0.048 RESID 33 (K): CB 34.170 34.170 33.177 0.993 RESID 33 (K): H 7.430 7.430 7.592 -0.162 RESID 34 (E): N 113.870 113.870 114.236 -0.366 RESID 34 (E): HA 4.625 4.625 4.533 0.092 RESID 34 (E): C 177.840 177.840 176.890 0.950 RESID 34 (E): CA 55.170 55.170 55.494 -0.324 RESID 34 (E): CB 32.660 32.660 31.517 1.143 RESID 34 (E): H 8.740 8.740 8.270 0.470 RESID 35 (G): N 108.650 108.650 108.214 0.436 RESID 35 (G): C 173.960 173.960 174.674 -0.714 RESID 35 (G): CA 46.080 46.080 45.510 0.570 RESID 35 (G): H 8.530 8.530 7.887 0.643 RESID 36 (I): N 119.880 119.880 122.491 -2.611 RESID 36 (I): HA 4.445 4.445 4.277 0.168 RESID 36 (I): C 173.590 173.590 173.985 -0.395 RESID 36 (I): CA 57.750 57.750 58.543 -0.793 RESID 36 (I): CB 40.580 40.580 37.934 2.646 RESID 36 (I): H 6.150 6.150 7.565 -1.415 RESID 37 (P): HA 4.634 4.634 4.985 -0.351 RESID 37 (P): C 176.940 176.940 176.336 0.604 RESID 37 (P): CA 61.660 61.660 61.385 0.276 RESID 37 (P): CB 31.850 31.850 31.226 0.624 RESID 38 (P): HA 4.117 4.117 4.174 -0.057 RESID 38 (P): C 178.320 178.320 178.141 0.179 RESID 38 (P): CA 66.260 66.260 65.876 0.384 RESID 38 (P): CB 32.890 32.890 31.866 1.024 RESID 39 (D): N 113.380 113.380 115.524 -2.144 RESID 39 (D): HA 4.430 4.430 4.305 0.125 RESID 39 (D): C 177.090 177.090 177.874 -0.784 RESID 39 (D): CA 55.640 55.640 57.076 -1.436 RESID 39 (D): CB 39.540 39.540 40.478 -0.938 RESID 39 (D): H 8.550 8.550 8.766 -0.216 RESID 40 (Q): N 116.780 116.780 115.752 1.028 RESID 40 (Q): HA 4.464 4.464 4.371 0.093 RESID 40 (Q): C 175.380 175.380 176.506 -1.126 RESID 40 (Q): CA 55.640 55.640 56.201 -0.561 RESID 40 (Q): CB 30.140 30.140 29.311 0.829 RESID 40 (Q): H 7.820 7.820 7.955 -0.135 RESID 41 (Q): N 117.720 117.720 119.622 -1.902 RESID 41 (Q): HA 4.244 4.244 4.127 0.117 RESID 41 (Q): C 176.300 176.300 175.713 0.587 RESID 41 (Q): CA 56.470 56.470 56.904 -0.434 RESID 41 (Q): CB 31.650 31.650 29.074 2.576 RESID 41 (Q): H 7.480 7.480 7.346 0.134 RESID 42 (R): N 122.680 122.680 125.658 -2.978 RESID 42 (R): HA 4.500 4.500 4.561 -0.061 RESID 42 (R): C 174.050 174.050 174.164 -0.114 RESID 42 (R): CA 55.050 55.050 54.699 0.351 RESID 42 (R): CB 31.750 31.750 33.374 -1.624 RESID 42 (R): H 8.530 8.530 8.389 0.141 RESID 43 (L): N 124.040 124.040 126.685 -2.645 RESID 43 (L): C 175.290 175.290 175.499 -0.209 RESID 43 (L): CA 52.980 52.980 53.675 -0.695 RESID 43 (L): CB 45.790 45.790 44.647 1.143 RESID 43 (L): H 8.820 8.820 8.863 -0.043 RESID 44 (I): N 121.920 121.920 117.018 4.902 RESID 44 (I): HA 4.992 4.992 5.154 -0.162 RESID 44 (I): C 176.060 176.060 173.843 2.217 RESID 44 (I): CA 58.980 58.980 59.416 -0.436 RESID 44 (I): CB 41.420 41.420 41.368 0.052 RESID 44 (I): H 9.030 9.030 9.195 -0.165 RESID 45 (F): N 125.390 125.390 127.285 -1.895 RESID 45 (F): HA 5.045 5.045 5.075 -0.030 RESID 45 (F): C 174.470 174.470 174.871 -0.401 RESID 45 (F): CA 57.020 57.020 57.729 -0.709 RESID 45 (F): CB 43.760 43.760 43.018 0.742 RESID 45 (F): H 8.830 8.830 8.540 0.290 RESID 46 (A): N 132.200 132.200 129.823 2.377 RESID 46 (A): HA 3.690 3.690 3.648 0.042 RESID 46 (A): C 177.290 177.290 177.614 -0.324 RESID 46 (A): CA 52.540 52.540 53.176 -0.636 RESID 46 (A): CB 16.570 16.570 17.369 -0.799 RESID 46 (A): H 8.810 8.810 8.237 0.573 RESID 47 (G): N 102.340 102.340 104.388 -2.048 RESID 47 (G): C 173.810 173.810 174.047 -0.237 RESID 47 (G): CA 45.350 45.350 44.846 0.504 RESID 47 (G): H 8.130 8.130 8.327 -0.197 RESID 48 (K): N 121.570 121.570 122.219 -0.649 RESID 48 (K): HA 4.622 4.622 4.635 -0.013 RESID 48 (K): C 174.700 174.700 176.000 -1.300 RESID 48 (K): CA 54.550 54.550 54.913 -0.364 RESID 48 (K): CB 34.530 34.530 33.699 0.831 RESID 48 (K): H 7.980 7.980 8.197 -0.217 RESID 49 (Q): N 122.410 122.410 123.496 -1.086 RESID 49 (Q): HA 4.560 4.560 4.610 -0.050 RESID 49 (Q): C 175.670 175.670 175.549 0.121 RESID 49 (Q): CA 55.740 55.740 55.781 -0.040 RESID 49 (Q): CB 29.000 29.000 29.430 -0.430 RESID 49 (Q): H 8.600 8.600 8.598 0.002 RESID 50 (L): N 125.520 125.520 125.769 -0.249 RESID 50 (L): HA 4.090 4.090 4.173 -0.083 RESID 50 (L): C 176.660 176.660 176.080 0.580 RESID 50 (L): CA 54.240 54.240 53.839 0.401 RESID 50 (L): CB 41.570 41.570 42.325 -0.755 RESID 50 (L): H 8.530 8.530 8.314 0.216 RESID 51 (E): N 122.940 122.940 122.943 -0.003 RESID 51 (E): HA 4.488 4.488 4.513 -0.025 RESID 51 (E): C 175.870 175.870 176.596 -0.726 RESID 51 (E): CA 55.960 55.960 55.372 0.588 RESID 51 (E): CB 31.570 31.570 31.766 -0.196 RESID 51 (E): H 8.400 8.400 8.077 0.323 RESID 52 (D): N 120.030 120.030 122.538 -2.508 RESID 52 (D): HA 4.359 4.359 4.385 -0.026 RESID 52 (D): C 177.330 177.330 177.604 -0.274 RESID 52 (D): CA 56.960 56.960 57.987 -1.027 RESID 52 (D): CB 40.850 40.850 40.742 0.108 RESID 52 (D): H 8.160 8.160 8.807 -0.647 RESID 53 (G): N 106.660 106.660 103.850 2.810 RESID 53 (G): C 174.870 174.870 173.980 0.890 RESID 53 (G): CA 45.170 45.170 44.580 0.590 RESID 53 (G): H 9.390 9.390 8.387 1.003 RESID 54 (R): N 119.050 119.050 119.702 -0.652 RESID 54 (R): HA 4.695 4.695 4.684 0.011 RESID 54 (R): C 175.350 175.350 175.265 0.085 RESID 54 (R): CA 54.390 54.390 54.124 0.266 RESID 54 (R): CB 32.650 32.650 33.747 -1.097 RESID 54 (R): H 7.460 7.460 7.427 0.033 RESID 55 (T): N 108.400 108.400 112.531 -4.131 RESID 55 (T): HA 5.240 5.240 5.025 0.215 RESID 55 (T): C 176.560 176.560 176.231 0.329 RESID 55 (T): CA 59.690 59.690 60.435 -0.745 RESID 55 (T): CB 72.260 72.260 70.511 1.749 RESID 55 (T): H 8.730 8.730 8.306 0.424 RESID 56 (L): N 117.920 117.920 120.366 -2.446 RESID 56 (L): HA 4.060 4.060 4.277 -0.217 RESID 56 (L): C 180.810 180.810 178.324 2.486 RESID 56 (L): CA 58.710 58.710 57.473 1.237 RESID 56 (L): CB 40.370 40.370 41.309 -0.939 RESID 56 (L): H 8.140 8.140 8.319 -0.179 RESID 57 (S): N 113.330 113.330 114.297 -0.967 RESID 57 (S): HA 4.370 4.370 4.256 0.114 RESID 57 (S): C 178.310 178.310 176.194 2.116 RESID 57 (S): CA 61.080 61.080 61.178 -0.098 RESID 57 (S): CB 62.530 62.530 62.731 -0.202 RESID 57 (S): H 8.470 8.470 7.828 0.642 RESID 58 (D): N 124.190 124.190 123.279 0.911 RESID 58 (D): HA 4.296 4.296 4.328 -0.032 RESID 58 (D): C 177.400 177.400 177.565 -0.165 RESID 58 (D): CA 57.180 57.180 56.218 0.962 RESID 58 (D): CB 40.100 40.100 40.551 -0.451 RESID 58 (D): H 7.930 7.930 7.725 0.205 RESID 59 (Y): N 115.510 115.510 115.950 -0.440 RESID 59 (Y): HA 4.670 4.670 4.437 0.233 RESID 59 (Y): C 174.700 174.700 174.639 0.061 RESID 59 (Y): CA 58.250 58.250 58.719 -0.469 RESID 59 (Y): CB 40.070 40.070 38.497 1.573 RESID 59 (Y): H 7.250 7.250 7.201 0.049 RESID 60 (N): N 115.900 115.900 116.279 -0.379 RESID 60 (N): HA 4.355 4.355 4.344 0.011 RESID 60 (N): C 174.340 174.340 173.890 0.450 RESID 60 (N): CA 54.120 54.120 53.919 0.201 RESID 60 (N): CB 37.410 37.410 36.997 0.413 RESID 60 (N): H 8.150 8.150 7.647 0.503 RESID 61 (I): N 118.600 118.600 121.169 -2.569 RESID 61 (I): HA 3.393 3.393 4.135 -0.742 RESID 61 (I): C 174.610 174.610 174.613 -0.003 RESID 61 (I): CA 62.420 62.420 60.314 2.106 RESID 61 (I): CB 36.740 36.740 39.974 -3.234 RESID 61 (I): H 7.250 7.250 7.992 -0.742 RESID 62 (Q): N 124.740 124.740 126.165 -1.425 RESID 62 (Q): HA 4.506 4.506 4.677 -0.171 RESID 62 (Q): C 175.970 175.970 174.712 1.258 RESID 62 (Q): CA 53.660 53.660 53.693 -0.033 RESID 62 (Q): CB 31.650 31.650 31.002 0.648 RESID 62 (Q): H 7.610 7.610 8.291 -0.681 RESID 63 (K): N 120.300 120.300 119.420 0.880 RESID 63 (K): HA 4.001 4.001 4.180 -0.179 RESID 63 (K): C 175.810 175.810 177.025 -1.215 RESID 63 (K): CA 57.790 57.790 57.372 0.418 RESID 63 (K): CB 32.650 32.650 32.543 0.107 RESID 63 (K): H 8.490 8.490 8.354 0.136 RESID 64 (E): N 113.950 113.950 119.338 -5.388 RESID 64 (E): HA 3.465 3.465 4.081 -0.616 RESID 64 (E): C 175.250 175.250 175.571 -0.321 RESID 64 (E): CA 57.890 57.890 58.223 -0.333 RESID 64 (E): CB 25.900 25.900 29.536 -3.636 RESID 64 (E): H 9.280 9.280 8.965 0.315 RESID 65 (S): N 114.730 114.730 115.411 -0.681 RESID 65 (S): HA 4.640 4.640 4.554 0.086 RESID 65 (S): C 172.160 172.160 174.141 -1.981 RESID 65 (S): CA 60.890 60.890 60.414 0.476 RESID 65 (S): CB 64.910 64.910 63.893 1.017 RESID 65 (S): H 7.670 7.670 7.641 0.029 RESID 66 (T): N 117.110 117.110 118.302 -1.192 RESID 66 (T): HA 5.270 5.270 4.965 0.305 RESID 66 (T): C 173.950 173.950 174.150 -0.200 RESID 66 (T): CA 62.340 62.340 61.703 0.637 RESID 66 (T): CB 70.080 70.080 70.130 -0.050 RESID 66 (T): H 8.730 8.730 8.366 0.364 RESID 67 (L): N 127.110 127.110 126.371 0.739 RESID 67 (L): HA 5.060 5.060 4.891 0.169 RESID 67 (L): C 175.770 175.770 175.773 -0.003 RESID 67 (L): CA 53.900 53.900 54.240 -0.340 RESID 67 (L): CB 44.260 44.260 43.869 0.391 RESID 67 (L): H 9.410 9.410 8.788 0.622 RESID 68 (H): N 118.380 118.380 119.082 -0.702 RESID 68 (H): HA 5.240 5.240 5.309 -0.069 RESID 68 (H): C 173.150 173.150 173.780 -0.630 RESID 68 (H): CA 55.000 55.000 55.261 -0.261 RESID 68 (H): CB 30.530 30.530 33.053 -2.523 RESID 68 (H): H 9.230 9.230 8.865 0.365 RESID 69 (L): N 124.460 124.460 126.039 -1.579 RESID 69 (L): HA 5.190 5.190 5.388 -0.198 RESID 69 (L): C 175.270 175.270 175.009 0.261 RESID 69 (L): CA 53.890 53.890 53.523 0.367 RESID 69 (L): CB 44.380 44.380 44.972 -0.592 RESID 69 (L): H 8.340 8.340 9.037 -0.697 RESID 70 (V): N 126.940 126.940 124.813 2.127 RESID 70 (V): HA 4.350 4.350 4.519 -0.169 RESID 70 (V): C 174.000 174.000 173.811 0.189 RESID 70 (V): CA 60.800 60.800 59.930 0.870 RESID 70 (V): CB 34.910 34.910 35.886 -0.976 RESID 70 (V): H 9.200 9.200 8.758 0.442 RESID 71 (L): N 123.130 123.130 126.795 -3.665 RESID 71 (L): HA 5.060 5.060 5.106 -0.046 RESID 71 (L): C 177.830 177.830 177.183 0.647 RESID 71 (L): CA 53.940 53.940 53.551 0.389 RESID 71 (L): CB 42.850 42.850 43.039 -0.190 RESID 71 (L): H 8.120 8.120 8.423 -0.303 RESID 72 (R): N 123.490 123.490 123.504 -0.014 RESID 72 (R): HA 4.301 4.301 4.393 -0.092 RESID 72 (R): C 175.350 175.350 175.959 -0.609 RESID 72 (R): CA 55.610 55.610 55.299 0.311 RESID 72 (R): CB 31.350 31.350 29.631 1.720 RESID 72 (R): H 8.580 8.580 8.518 0.062 N HA C CA CB H RESID 3 (I): -0.823 -0.371 -0.903 0.343 0.215 -0.407 RESID 4 (F): -1.476 -0.036 -0.108 -0.474 -0.975 0.399 RESID 5 (V): -0.513 0.165 0.005 -0.620 -0.451 0.490 RESID 6 (K): -0.648 0.320 0.334 -0.523 0.862 -0.019 RESID 7 (T): -1.663 0.382 0.319 -0.069 0.616 0.257 RESID 8 (L): 1.322 -0.105 1.038 0.680 0.451 0.470 RESID 9 (T): -4.541 0.041 -0.476 -0.002 0.111 0.036 RESID 10 (G): -1.967 ----- -0.043 0.015 ----- -0.074 RESID 11 (K): -0.282 -0.087 0.018 0.765 0.103 -0.180 RESID 12 (T): -3.237 0.578 -0.368 -0.839 1.067 0.214 RESID 13 (I): -0.775 0.226 -0.727 1.183 2.440 0.516 RESID 14 (T): -0.441 0.551 0.170 -0.813 0.304 0.128 RESID 15 (L): -4.179 0.122 -0.612 -1.002 2.175 -0.160 RESID 16 (E): -1.734 -0.429 -0.410 -0.557 -1.233 -0.598 RESID 17 (V): -1.440 -0.092 -0.794 -0.142 0.831 -0.135 RESID 18 (E): -1.386 0.305 0.608 0.240 0.240 0.243 RESID 19 (P): ----- -0.229 -1.871 0.621 -0.190 ----- RESID 20 (S): -7.360 0.043 0.048 -0.958 0.144 -0.882 RESID 21 (D): -1.814 -0.065 0.494 0.499 -0.785 0.400 RESID 22 (T): -3.092 0.062 0.469 -1.768 1.005 -0.326 RESID 23 (I): -0.912 -0.160 1.366 -0.350 -1.934 -0.002 RESID 24 (E): -0.747 0.017 -0.045 0.203 -1.236 1.095 RESID 25 (N): 2.572 0.019 0.458 -0.130 -0.192 0.352 RESID 26 (V): 1.388 -0.212 0.200 1.152 -0.554 0.027 RESID 27 (K): -1.004 0.364 1.549 -0.197 1.439 0.213 RESID 28 (A): 0.976 0.127 1.092 0.134 -0.666 -0.309 RESID 29 (K): 0.996 0.129 1.273 0.367 0.937 0.256 RESID 30 (I): 0.768 -0.285 0.722 2.007 -0.392 0.416 RESID 31 (Q): 1.849 -0.327 0.847 0.664 -0.789 0.480 RESID 32 (D): 1.181 -0.055 -1.166 0.458 -0.280 0.041 RESID 33 (K): -3.037 0.001 -0.426 0.048 0.993 -0.162 RESID 34 (E): -0.366 0.092 0.950 -0.324 1.143 0.470 RESID 35 (G): 0.436 ----- -0.714 0.570 ----- 0.643 RESID 36 (I): -2.611 0.168 -0.395 -0.793 2.646 -1.415 RESID 37 (P): ----- -0.351 0.604 0.276 0.624 ----- RESID 38 (P): ----- -0.057 0.179 0.384 1.024 ----- RESID 39 (D): -2.144 0.125 -0.784 -1.436 -0.938 -0.216 RESID 40 (Q): 1.028 0.093 -1.126 -0.561 0.829 -0.135 RESID 41 (Q): -1.902 0.117 0.587 -0.434 2.576 0.134 RESID 42 (R): -2.978 -0.061 -0.114 0.351 -1.624 0.141 RESID 43 (L): -2.645 ----- -0.209 -0.695 1.143 -0.043 RESID 44 (I): 4.902 -0.162 2.217 -0.436 0.052 -0.165 RESID 45 (F): -1.895 -0.030 -0.401 -0.709 0.742 0.290 RESID 46 (A): 2.377 0.042 -0.324 -0.636 -0.799 0.573 RESID 47 (G): -2.048 ----- -0.237 0.504 ----- -0.197 RESID 48 (K): -0.649 -0.013 -1.300 -0.364 0.831 -0.217 RESID 49 (Q): -1.086 -0.050 0.121 -0.040 -0.430 0.002 RESID 50 (L): -0.249 -0.083 0.580 0.401 -0.755 0.216 RESID 51 (E): -0.003 -0.025 -0.726 0.588 -0.196 0.323 RESID 52 (D): -2.508 -0.026 -0.274 -1.027 0.108 -0.647 RESID 53 (G): 2.810 ----- 0.890 0.590 ----- 1.003 RESID 54 (R): -0.652 0.011 0.085 0.266 -1.097 0.033 RESID 55 (T): -4.131 0.215 0.329 -0.745 1.749 0.424 RESID 56 (L): -2.446 -0.217 2.486 1.237 -0.939 -0.179 RESID 57 (S): -0.967 0.114 2.116 -0.098 -0.202 0.642 RESID 58 (D): 0.911 -0.032 -0.165 0.962 -0.451 0.205 RESID 59 (Y): -0.440 0.233 0.061 -0.469 1.573 0.049 RESID 60 (N): -0.379 0.011 0.450 0.201 0.413 0.503 RESID 61 (I): -2.569 -0.742 -0.003 2.106 -3.234 -0.742 RESID 62 (Q): -1.425 -0.171 1.258 -0.033 0.648 -0.681 RESID 63 (K): 0.880 -0.179 -1.215 0.418 0.107 0.136 RESID 64 (E): -5.388 -0.616 -0.321 -0.333 -3.636 0.315 RESID 65 (S): -0.681 0.086 -1.981 0.476 1.017 0.029 RESID 66 (T): -1.192 0.305 -0.200 0.637 -0.050 0.364 RESID 67 (L): 0.739 0.169 -0.003 -0.340 0.391 0.622 RESID 68 (H): -0.702 -0.069 -0.630 -0.261 -2.523 0.365 RESID 69 (L): -1.579 -0.198 0.261 0.367 -0.592 -0.697 RESID 70 (V): 2.127 -0.169 0.189 0.870 -0.976 0.442 RESID 71 (L): -3.665 -0.046 0.647 0.389 -0.190 -0.303 RESID 72 (R): -0.014 -0.092 -0.609 0.311 1.720 0.062 DATA CS_STAT_INFO N RMS: 2.258 ppm Count: 68 Average Difference: 0.880 +/- 2.095 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 74 Average Difference: -0.012 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.848 ppm Count: 71 Average Difference: -0.076 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 0.705 ppm Count: 71 Average Difference: -0.049 +/- 0.708 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 67 Average Difference: -0.085 +/- 1.218 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 68 Average Difference: -0.083 +/- 0.438 ppm ############################################################################ For conformer 239: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.250 1.970 RESID 2 (Q): HA 5.249 5.249 5.142 0.107 RESID 2 (Q): C 175.920 175.920 174.728 1.192 RESID 2 (Q): CA 55.080 55.080 54.236 0.844 RESID 2 (Q): CB 30.760 30.760 30.713 0.047 RESID 2 (Q): H 8.900 8.900 8.370 0.530 RESID 3 (I): N 115.340 115.340 118.195 -2.855 RESID 3 (I): HA 4.213 4.213 4.847 -0.634 RESID 3 (I): C 172.450 172.450 173.710 -1.260 RESID 3 (I): CA 59.570 59.570 59.079 0.491 RESID 3 (I): CB 42.210 42.210 42.019 0.191 RESID 3 (I): H 8.320 8.320 8.279 0.041 RESID 4 (F): N 118.110 118.110 118.435 -0.325 RESID 4 (F): HA 5.630 5.630 5.536 0.094 RESID 4 (F): C 175.320 175.320 175.097 0.223 RESID 4 (F): CA 55.210 55.210 56.128 -0.918 RESID 4 (F): CB 41.480 41.480 42.178 -0.698 RESID 4 (F): H 8.610 8.610 9.117 -0.507 RESID 5 (V): N 121.000 121.000 121.912 -0.912 RESID 5 (V): HA 4.725 4.725 5.198 -0.473 RESID 5 (V): C 174.870 174.870 175.136 -0.266 RESID 5 (V): CA 60.620 60.620 61.005 -0.385 RESID 5 (V): CB 34.230 34.230 34.361 -0.131 RESID 5 (V): H 9.300 9.300 9.363 -0.063 RESID 6 (K): N 127.520 127.520 128.092 -0.572 RESID 6 (K): HA 5.367 5.367 5.262 0.105 RESID 6 (K): C 177.140 177.140 176.269 0.871 RESID 6 (K): CA 54.520 54.520 54.862 -0.342 RESID 6 (K): CB 35.050 35.050 35.252 -0.202 RESID 6 (K): H 8.820 8.820 9.352 -0.532 RESID 7 (T): N 115.400 115.400 115.207 0.193 RESID 7 (T): HA 4.970 4.970 4.891 0.079 RESID 7 (T): C 176.910 176.910 176.900 0.010 RESID 7 (T): CA 60.470 60.470 59.713 0.757 RESID 7 (T): CB 70.630 70.630 71.144 -0.514 RESID 7 (T): H 8.730 8.730 8.798 -0.068 RESID 8 (L): N 121.330 121.330 122.234 -0.904 RESID 8 (L): HA 4.310 4.310 4.194 0.116 RESID 8 (L): C 178.800 178.800 178.149 0.651 RESID 8 (L): CA 57.580 57.580 57.660 -0.080 RESID 8 (L): CB 41.970 41.970 41.355 0.615 RESID 8 (L): H 9.100 9.100 8.581 0.519 RESID 9 (T): N 105.590 105.590 106.028 -0.438 RESID 9 (T): HA 4.428 4.428 4.333 0.095 RESID 9 (T): C 175.520 175.520 175.643 -0.123 RESID 9 (T): CA 61.400 61.400 61.595 -0.195 RESID 9 (T): CB 69.140 69.140 68.882 0.258 RESID 9 (T): H 7.630 7.630 7.524 0.105 RESID 10 (G): N 108.890 108.890 111.294 -2.404 RESID 10 (G): C 174.070 174.070 173.434 0.636 RESID 10 (G): CA 45.460 45.460 45.180 0.280 RESID 10 (G): H 7.810 7.810 7.947 -0.137 RESID 11 (K): N 121.600 121.600 118.814 2.786 RESID 11 (K): HA 4.361 4.361 4.815 -0.454 RESID 11 (K): C 175.940 175.940 175.162 0.778 RESID 11 (K): CA 56.280 56.280 54.450 1.830 RESID 11 (K): CB 33.200 33.200 35.210 -2.010 RESID 11 (K): H 7.280 7.280 7.716 -0.436 RESID 12 (T): N 120.440 120.440 117.035 3.405 RESID 12 (T): HA 5.046 5.046 5.510 -0.464 RESID 12 (T): C 174.320 174.320 174.416 -0.096 RESID 12 (T): CA 62.390 62.390 61.525 0.865 RESID 12 (T): CB 69.910 69.910 70.771 -0.861 RESID 12 (T): H 8.650 8.650 8.330 0.320 RESID 13 (I): N 127.110 127.110 121.345 5.765 RESID 13 (I): HA 4.544 4.544 4.772 -0.228 RESID 13 (I): C 175.220 175.220 174.741 0.479 RESID 13 (I): CA 59.980 59.980 59.280 0.700 RESID 13 (I): CB 40.950 40.950 41.084 -0.134 RESID 13 (I): H 9.450 9.450 9.294 0.156 RESID 14 (T): N 121.520 121.520 117.171 4.349 RESID 14 (T): HA 4.964 4.964 4.955 0.009 RESID 14 (T): C 173.790 173.790 174.456 -0.666 RESID 14 (T): CA 61.940 61.940 61.143 0.797 RESID 14 (T): CB 69.650 69.650 69.501 0.149 RESID 14 (T): H 8.710 8.710 8.319 0.391 RESID 15 (L): N 124.800 124.800 125.424 -0.624 RESID 15 (L): HA 4.780 4.780 4.688 0.092 RESID 15 (L): C 174.670 174.670 175.274 -0.604 RESID 15 (L): CA 52.830 52.830 53.850 -1.020 RESID 15 (L): CB 47.070 47.070 45.651 1.419 RESID 15 (L): H 8.710 8.710 8.474 0.236 RESID 16 (E): N 122.160 122.160 124.289 -2.129 RESID 16 (E): HA 4.917 4.917 5.257 -0.340 RESID 16 (E): C 175.860 175.860 176.164 -0.304 RESID 16 (E): CA 54.820 54.820 55.728 -0.908 RESID 16 (E): CB 29.450 29.450 30.404 -0.953 RESID 16 (E): H 8.140 8.140 8.543 -0.403 RESID 17 (V): N 117.210 117.210 120.682 -3.472 RESID 17 (V): HA 4.714 4.714 4.712 0.002 RESID 17 (V): C 174.160 174.160 174.388 -0.228 RESID 17 (V): CA 58.430 58.430 58.958 -0.528 RESID 17 (V): CB 36.400 36.400 34.753 1.647 RESID 17 (V): H 8.900 8.900 8.687 0.213 RESID 18 (E): N 118.990 118.990 120.375 -1.385 RESID 18 (E): HA 5.079 5.079 4.868 0.211 RESID 18 (E): C 176.160 176.160 175.907 0.253 RESID 18 (E): CA 52.720 52.720 52.912 -0.192 RESID 18 (E): CB 30.310 30.310 30.149 0.161 RESID 18 (E): H 8.640 8.640 9.215 -0.575 RESID 19 (P): HA 4.141 4.141 4.279 -0.138 RESID 19 (P): C 175.310 175.310 177.847 -2.537 RESID 19 (P): CA 65.470 65.470 65.638 -0.168 RESID 19 (P): CB 31.950 31.950 32.094 -0.144 RESID 20 (S): N 103.400 103.400 109.700 -6.300 RESID 20 (S): HA 4.370 4.370 4.331 0.039 RESID 20 (S): C 174.660 174.660 173.701 0.959 RESID 20 (S): CA 57.400 57.400 58.445 -1.045 RESID 20 (S): CB 63.370 63.370 63.124 0.246 RESID 20 (S): H 7.040 7.040 7.972 -0.932 RESID 21 (D): N 123.480 123.480 123.097 0.383 RESID 21 (D): HA 4.695 4.695 4.733 -0.038 RESID 21 (D): C 176.360 176.360 175.815 0.545 RESID 21 (D): CA 55.700 55.700 55.209 0.491 RESID 21 (D): CB 40.800 40.800 41.417 -0.617 RESID 21 (D): H 8.030 8.030 7.673 0.356 RESID 22 (T): N 108.800 108.800 112.605 -3.805 RESID 22 (T): HA 4.920 4.920 4.607 0.313 RESID 22 (T): C 176.750 176.750 176.058 0.692 RESID 22 (T): CA 59.690 59.690 61.241 -1.551 RESID 22 (T): CB 71.200 71.200 70.496 0.704 RESID 22 (T): H 7.900 7.900 8.254 -0.354 RESID 23 (I): N 121.190 121.190 121.775 -0.585 RESID 23 (I): HA 3.657 3.657 3.796 -0.139 RESID 23 (I): C 179.040 179.040 177.682 1.358 RESID 23 (I): CA 62.260 62.260 62.867 -0.607 RESID 23 (I): CB 34.350 34.350 36.580 -2.230 RESID 23 (I): H 8.560 8.560 8.390 0.170 RESID 24 (E): N 120.830 120.830 120.813 0.017 RESID 24 (E): HA 3.917 3.917 3.842 0.075 RESID 24 (E): C 178.640 178.640 178.489 0.151 RESID 24 (E): CA 60.220 60.220 60.186 0.034 RESID 24 (E): CB 28.280 28.280 29.427 -1.147 RESID 24 (E): H 9.760 9.760 8.292 1.468 RESID 25 (N): N 120.570 120.570 117.370 3.200 RESID 25 (N): HA 4.525 4.525 4.515 0.010 RESID 25 (N): C 178.380 178.380 178.104 0.276 RESID 25 (N): CA 56.060 56.060 56.042 0.018 RESID 25 (N): CB 38.450 38.450 38.681 -0.231 RESID 25 (N): H 7.920 7.920 7.647 0.273 RESID 26 (V): N 121.710 121.710 120.351 1.359 RESID 26 (V): HA 3.397 3.397 3.644 -0.247 RESID 26 (V): C 177.950 177.950 177.577 0.373 RESID 26 (V): CA 67.660 67.660 66.544 1.116 RESID 26 (V): CB 30.840 30.840 31.548 -0.708 RESID 26 (V): H 8.070 8.070 7.776 0.294 RESID 27 (K): N 118.860 118.860 120.473 -1.613 RESID 27 (K): HA 4.580 4.580 4.249 0.331 RESID 27 (K): C 180.550 180.550 178.838 1.712 RESID 27 (K): CA 59.250 59.250 59.483 -0.233 RESID 27 (K): CB 33.730 33.730 32.262 1.468 RESID 27 (K): H 8.560 8.560 8.291 0.269 RESID 28 (A): N 123.440 123.440 122.089 1.351 RESID 28 (A): HA 4.160 4.160 4.173 -0.013 RESID 28 (A): C 180.300 180.300 179.111 1.189 RESID 28 (A): CA 55.370 55.370 54.938 0.432 RESID 28 (A): CB 17.710 17.710 18.365 -0.655 RESID 28 (A): H 8.060 8.060 7.911 0.149 RESID 29 (K): N 119.940 119.940 118.371 1.569 RESID 29 (K): HA 4.207 4.207 4.199 0.008 RESID 29 (K): C 180.320 180.320 178.843 1.477 RESID 29 (K): CA 59.650 59.650 58.101 1.549 RESID 29 (K): CB 33.290 33.290 32.213 1.077 RESID 29 (K): H 7.850 7.850 7.532 0.318 RESID 30 (I): N 121.080 121.080 121.655 -0.575 RESID 30 (I): HA 3.507 3.507 3.643 -0.136 RESID 30 (I): C 178.310 178.310 177.508 0.802 RESID 30 (I): CA 66.150 66.150 65.686 0.464 RESID 30 (I): CB 36.800 36.800 37.811 -1.011 RESID 30 (I): H 8.280 8.280 8.081 0.199 RESID 31 (Q): N 123.490 123.490 120.884 2.606 RESID 31 (Q): HA 3.829 3.829 3.873 -0.044 RESID 31 (Q): C 178.890 178.890 178.422 0.468 RESID 31 (Q): CA 60.000 60.000 59.431 0.569 RESID 31 (Q): CB 27.720 27.720 28.423 -0.703 RESID 31 (Q): H 8.580 8.580 8.251 0.329 RESID 32 (D): N 119.360 119.360 119.778 -0.418 RESID 32 (D): HA 4.354 4.354 4.363 -0.009 RESID 32 (D): C 177.250 177.250 178.201 -0.951 RESID 32 (D): CA 57.190 57.190 56.930 0.260 RESID 32 (D): CB 40.580 40.580 40.858 -0.278 RESID 32 (D): H 8.010 8.010 8.333 -0.323 RESID 33 (K): N 115.130 115.130 118.256 -3.126 RESID 33 (K): HA 4.337 4.337 4.291 0.046 RESID 33 (K): C 177.870 177.870 178.204 -0.334 RESID 33 (K): CA 58.050 58.050 57.958 0.092 RESID 33 (K): CB 34.170 34.170 33.328 0.842 RESID 33 (K): H 7.430 7.430 7.785 -0.355 RESID 34 (E): N 113.870 113.870 114.776 -0.906 RESID 34 (E): HA 4.625 4.625 4.537 0.088 RESID 34 (E): C 177.840 177.840 177.121 0.719 RESID 34 (E): CA 55.170 55.170 55.786 -0.616 RESID 34 (E): CB 32.660 32.660 31.799 0.861 RESID 34 (E): H 8.740 8.740 8.289 0.451 RESID 35 (G): N 108.650 108.650 108.147 0.503 RESID 35 (G): C 173.960 173.960 174.500 -0.540 RESID 35 (G): CA 46.080 46.080 45.533 0.547 RESID 35 (G): H 8.530 8.530 8.243 0.287 RESID 36 (I): N 119.880 119.880 121.652 -1.772 RESID 36 (I): HA 4.445 4.445 4.435 0.010 RESID 36 (I): C 173.590 173.590 174.353 -0.763 RESID 36 (I): CA 57.750 57.750 56.518 1.232 RESID 36 (I): CB 40.580 40.580 37.058 3.522 RESID 36 (I): H 6.150 6.150 7.805 -1.655 RESID 37 (P): HA 4.634 4.634 4.547 0.087 RESID 37 (P): C 176.940 176.940 176.185 0.755 RESID 37 (P): CA 61.660 61.660 62.332 -0.672 RESID 37 (P): CB 31.850 31.850 31.532 0.318 RESID 38 (P): HA 4.117 4.117 4.152 -0.035 RESID 38 (P): C 178.320 178.320 178.606 -0.286 RESID 38 (P): CA 66.260 66.260 65.771 0.489 RESID 38 (P): CB 32.890 32.890 31.932 0.958 RESID 39 (D): N 113.380 113.380 116.329 -2.949 RESID 39 (D): HA 4.430 4.430 4.346 0.084 RESID 39 (D): C 177.090 177.090 177.982 -0.892 RESID 39 (D): CA 55.640 55.640 57.109 -1.469 RESID 39 (D): CB 39.540 39.540 40.446 -0.906 RESID 39 (D): H 8.550 8.550 8.717 -0.167 RESID 40 (Q): N 116.780 116.780 117.579 -0.799 RESID 40 (Q): HA 4.464 4.464 4.220 0.244 RESID 40 (Q): C 175.380 175.380 175.860 -0.480 RESID 40 (Q): CA 55.640 55.640 56.598 -0.958 RESID 40 (Q): CB 30.140 30.140 29.511 0.629 RESID 40 (Q): H 7.820 7.820 7.976 -0.156 RESID 41 (Q): N 117.720 117.720 119.961 -2.241 RESID 41 (Q): HA 4.244 4.244 4.237 0.007 RESID 41 (Q): C 176.300 176.300 175.214 1.086 RESID 41 (Q): CA 56.470 56.470 56.788 -0.318 RESID 41 (Q): CB 31.650 31.650 29.215 2.436 RESID 41 (Q): H 7.480 7.480 7.428 0.052 RESID 42 (R): N 122.680 122.680 123.415 -0.735 RESID 42 (R): HA 4.500 4.500 4.691 -0.191 RESID 42 (R): C 174.050 174.050 174.625 -0.575 RESID 42 (R): CA 55.050 55.050 53.416 1.634 RESID 42 (R): CB 31.750 31.750 32.254 -0.504 RESID 42 (R): H 8.530 8.530 8.660 -0.130 RESID 43 (L): N 124.040 124.040 125.748 -1.708 RESID 43 (L): C 175.290 175.290 176.210 -0.920 RESID 43 (L): CA 52.980 52.980 53.924 -0.944 RESID 43 (L): CB 45.790 45.790 43.618 2.172 RESID 43 (L): H 8.820 8.820 8.760 0.060 RESID 44 (I): N 121.920 121.920 121.714 0.206 RESID 44 (I): HA 4.992 4.992 4.953 0.039 RESID 44 (I): C 176.060 176.060 174.338 1.722 RESID 44 (I): CA 58.980 58.980 60.099 -1.119 RESID 44 (I): CB 41.420 41.420 41.541 -0.121 RESID 44 (I): H 9.030 9.030 8.942 0.088 RESID 45 (F): N 125.390 125.390 126.809 -1.419 RESID 45 (F): HA 5.045 5.045 4.986 0.059 RESID 45 (F): C 174.470 174.470 174.366 0.104 RESID 45 (F): CA 57.020 57.020 57.164 -0.144 RESID 45 (F): CB 43.760 43.760 42.643 1.117 RESID 45 (F): H 8.830 8.830 8.766 0.064 RESID 46 (A): N 132.200 132.200 130.870 1.330 RESID 46 (A): HA 3.690 3.690 3.699 -0.009 RESID 46 (A): C 177.290 177.290 177.923 -0.633 RESID 46 (A): CA 52.540 52.540 51.944 0.596 RESID 46 (A): CB 16.570 16.570 16.531 0.039 RESID 46 (A): H 8.810 8.810 8.752 0.058 RESID 47 (G): N 102.340 102.340 106.343 -4.003 RESID 47 (G): C 173.810 173.810 174.297 -0.487 RESID 47 (G): CA 45.350 45.350 45.102 0.248 RESID 47 (G): H 8.130 8.130 8.652 -0.522 RESID 48 (K): N 121.570 121.570 122.052 -0.482 RESID 48 (K): HA 4.622 4.622 4.584 0.038 RESID 48 (K): C 174.700 174.700 174.887 -0.187 RESID 48 (K): CA 54.550 54.550 55.344 -0.794 RESID 48 (K): CB 34.530 34.530 34.563 -0.033 RESID 48 (K): H 7.980 7.980 7.559 0.421 RESID 49 (Q): N 122.410 122.410 124.259 -1.849 RESID 49 (Q): HA 4.560 4.560 4.701 -0.141 RESID 49 (Q): C 175.670 175.670 175.493 0.177 RESID 49 (Q): CA 55.740 55.740 55.174 0.566 RESID 49 (Q): CB 29.000 29.000 29.896 -0.896 RESID 49 (Q): H 8.600 8.600 8.489 0.111 RESID 50 (L): N 125.520 125.520 128.803 -3.283 RESID 50 (L): HA 4.090 4.090 4.167 -0.077 RESID 50 (L): C 176.660 176.660 176.718 -0.058 RESID 50 (L): CA 54.240 54.240 54.616 -0.376 RESID 50 (L): CB 41.570 41.570 42.458 -0.888 RESID 50 (L): H 8.530 8.530 8.156 0.374 RESID 51 (E): N 122.940 122.940 122.289 0.651 RESID 51 (E): HA 4.488 4.488 4.563 -0.075 RESID 51 (E): C 175.870 175.870 176.565 -0.695 RESID 51 (E): CA 55.960 55.960 55.611 0.349 RESID 51 (E): CB 31.570 31.570 31.456 0.114 RESID 51 (E): H 8.400 8.400 8.615 -0.215 RESID 52 (D): N 120.030 120.030 123.722 -3.692 RESID 52 (D): HA 4.359 4.359 4.507 -0.148 RESID 52 (D): C 177.330 177.330 177.787 -0.457 RESID 52 (D): CA 56.960 56.960 57.231 -0.271 RESID 52 (D): CB 40.850 40.850 40.851 -0.001 RESID 52 (D): H 8.160 8.160 8.795 -0.635 RESID 53 (G): N 106.660 106.660 106.176 0.484 RESID 53 (G): C 174.870 174.870 173.832 1.038 RESID 53 (G): CA 45.170 45.170 44.713 0.457 RESID 53 (G): H 9.390 9.390 8.366 1.024 RESID 54 (R): N 119.050 119.050 120.312 -1.262 RESID 54 (R): HA 4.695 4.695 4.780 -0.085 RESID 54 (R): C 175.350 175.350 174.818 0.532 RESID 54 (R): CA 54.390 54.390 54.125 0.265 RESID 54 (R): CB 32.650 32.650 33.339 -0.689 RESID 54 (R): H 7.460 7.460 7.478 -0.018 RESID 55 (T): N 108.400 108.400 114.076 -5.676 RESID 55 (T): HA 5.240 5.240 5.021 0.219 RESID 55 (T): C 176.560 176.560 175.951 0.609 RESID 55 (T): CA 59.690 59.690 60.596 -0.906 RESID 55 (T): CB 72.260 72.260 70.628 1.632 RESID 55 (T): H 8.730 8.730 8.213 0.517 RESID 56 (L): N 117.920 117.920 122.256 -4.336 RESID 56 (L): HA 4.060 4.060 4.020 0.040 RESID 56 (L): C 180.810 180.810 178.972 1.838 RESID 56 (L): CA 58.710 58.710 58.329 0.381 RESID 56 (L): CB 40.370 40.370 41.347 -0.977 RESID 56 (L): H 8.140 8.140 8.383 -0.243 RESID 57 (S): N 113.330 113.330 114.044 -0.714 RESID 57 (S): HA 4.370 4.370 4.096 0.274 RESID 57 (S): C 178.310 178.310 176.823 1.487 RESID 57 (S): CA 61.080 61.080 61.386 -0.306 RESID 57 (S): CB 62.530 62.530 62.615 -0.085 RESID 57 (S): H 8.470 8.470 8.573 -0.103 RESID 58 (D): N 124.190 124.190 122.333 1.857 RESID 58 (D): HA 4.296 4.296 4.377 -0.081 RESID 58 (D): C 177.400 177.400 176.779 0.621 RESID 58 (D): CA 57.180 57.180 56.255 0.925 RESID 58 (D): CB 40.100 40.100 40.764 -0.664 RESID 58 (D): H 7.930 7.930 7.729 0.201 RESID 59 (Y): N 115.510 115.510 115.617 -0.107 RESID 59 (Y): HA 4.670 4.670 4.596 0.074 RESID 59 (Y): C 174.700 174.700 175.192 -0.492 RESID 59 (Y): CA 58.250 58.250 57.560 0.690 RESID 59 (Y): CB 40.070 40.070 38.072 1.998 RESID 59 (Y): H 7.250 7.250 7.351 -0.101 RESID 60 (N): N 115.900 115.900 117.837 -1.937 RESID 60 (N): HA 4.355 4.355 4.433 -0.078 RESID 60 (N): C 174.340 174.340 174.694 -0.354 RESID 60 (N): CA 54.120 54.120 54.100 0.020 RESID 60 (N): CB 37.410 37.410 37.210 0.200 RESID 60 (N): H 8.150 8.150 7.978 0.172 RESID 61 (I): N 118.600 118.600 120.302 -1.702 RESID 61 (I): HA 3.393 3.393 3.735 -0.342 RESID 61 (I): C 174.610 174.610 175.487 -0.877 RESID 61 (I): CA 62.420 62.420 61.867 0.553 RESID 61 (I): CB 36.740 36.740 37.079 -0.339 RESID 61 (I): H 7.250 7.250 8.147 -0.897 RESID 62 (Q): N 124.740 124.740 126.140 -1.400 RESID 62 (Q): HA 4.506 4.506 4.675 -0.169 RESID 62 (Q): C 175.970 175.970 176.061 -0.091 RESID 62 (Q): CA 53.660 53.660 53.843 -0.183 RESID 62 (Q): CB 31.650 31.650 31.323 0.327 RESID 62 (Q): H 7.610 7.610 8.021 -0.411 RESID 63 (K): N 120.300 120.300 121.025 -0.725 RESID 63 (K): HA 4.001 4.001 4.118 -0.117 RESID 63 (K): C 175.810 175.810 176.725 -0.915 RESID 63 (K): CA 57.790 57.790 57.478 0.312 RESID 63 (K): CB 32.650 32.650 32.085 0.565 RESID 63 (K): H 8.490 8.490 8.520 -0.030 RESID 64 (E): N 113.950 113.950 118.034 -4.084 RESID 64 (E): HA 3.465 3.465 3.796 -0.331 RESID 64 (E): C 175.250 175.250 175.744 -0.494 RESID 64 (E): CA 57.890 57.890 58.131 -0.241 RESID 64 (E): CB 25.900 25.900 29.171 -3.271 RESID 64 (E): H 9.280 9.280 9.174 0.106 RESID 65 (S): N 114.730 114.730 115.827 -1.097 RESID 65 (S): HA 4.640 4.640 4.465 0.175 RESID 65 (S): C 172.160 172.160 173.831 -1.671 RESID 65 (S): CA 60.890 60.890 61.202 -0.312 RESID 65 (S): CB 64.910 64.910 63.835 1.075 RESID 65 (S): H 7.670 7.670 7.913 -0.243 RESID 66 (T): N 117.110 117.110 119.566 -2.456 RESID 66 (T): HA 5.270 5.270 5.351 -0.081 RESID 66 (T): C 173.950 173.950 174.281 -0.331 RESID 66 (T): CA 62.340 62.340 61.951 0.389 RESID 66 (T): CB 70.080 70.080 70.074 0.006 RESID 66 (T): H 8.730 8.730 8.436 0.294 RESID 67 (L): N 127.110 127.110 128.376 -1.266 RESID 67 (L): HA 5.060 5.060 4.926 0.134 RESID 67 (L): C 175.770 175.770 175.815 -0.045 RESID 67 (L): CA 53.900 53.900 54.070 -0.170 RESID 67 (L): CB 44.260 44.260 44.216 0.044 RESID 67 (L): H 9.410 9.410 9.336 0.074 RESID 68 (H): N 118.380 118.380 121.209 -2.829 RESID 68 (H): HA 5.240 5.240 5.365 -0.125 RESID 68 (H): C 173.150 173.150 174.056 -0.906 RESID 68 (H): CA 55.000 55.000 54.605 0.395 RESID 68 (H): CB 30.530 30.530 32.179 -1.649 RESID 68 (H): H 9.230 9.230 8.936 0.294 RESID 69 (L): N 124.460 124.460 129.237 -4.777 RESID 69 (L): HA 5.190 5.190 4.582 0.608 RESID 69 (L): C 175.270 175.270 173.883 1.387 RESID 69 (L): CA 53.890 53.890 54.060 -0.170 RESID 69 (L): CB 44.380 44.380 43.378 1.002 RESID 69 (L): H 8.340 8.340 8.780 -0.440 RESID 70 (V): N 126.940 126.940 126.813 0.127 RESID 70 (V): HA 4.350 4.350 4.287 0.063 RESID 70 (V): C 174.000 174.000 174.751 -0.751 RESID 70 (V): CA 60.800 60.800 60.729 0.071 RESID 70 (V): CB 34.910 34.910 34.923 -0.014 RESID 70 (V): H 9.200 9.200 8.765 0.435 RESID 71 (L): N 123.130 123.130 125.132 -2.002 RESID 71 (L): HA 5.060 5.060 4.922 0.138 RESID 71 (L): C 177.830 177.830 177.021 0.809 RESID 71 (L): CA 53.940 53.940 53.429 0.511 RESID 71 (L): CB 42.850 42.850 43.247 -0.397 RESID 71 (L): H 8.120 8.120 8.387 -0.267 RESID 72 (R): N 123.490 123.490 122.143 1.347 RESID 72 (R): HA 4.301 4.301 4.184 0.117 RESID 72 (R): C 175.350 175.350 175.529 -0.179 RESID 72 (R): CA 55.610 55.610 56.589 -0.979 RESID 72 (R): CB 31.350 31.350 30.088 1.262 RESID 72 (R): H 8.580 8.580 8.357 0.223 N HA C CA CB H RESID 3 (I): -2.855 -0.634 -1.260 0.491 0.191 0.041 RESID 4 (F): -0.325 0.094 0.223 -0.918 -0.698 -0.507 RESID 5 (V): -0.912 -0.473 -0.266 -0.385 -0.131 -0.063 RESID 6 (K): -0.572 0.105 0.871 -0.342 -0.202 -0.532 RESID 7 (T): 0.193 0.079 0.010 0.757 -0.514 -0.068 RESID 8 (L): -0.904 0.116 0.651 -0.080 0.615 0.519 RESID 9 (T): -0.438 0.095 -0.123 -0.195 0.258 0.105 RESID 10 (G): -2.404 ----- 0.636 0.280 ----- -0.137 RESID 11 (K): 2.786 -0.454 0.778 1.830 -2.010 -0.436 RESID 12 (T): 3.405 -0.464 -0.096 0.865 -0.861 0.320 RESID 13 (I): 5.765 -0.228 0.479 0.700 -0.134 0.156 RESID 14 (T): 4.349 0.009 -0.666 0.797 0.149 0.391 RESID 15 (L): -0.624 0.092 -0.604 -1.020 1.419 0.236 RESID 16 (E): -2.129 -0.340 -0.304 -0.908 -0.953 -0.403 RESID 17 (V): -3.472 0.002 -0.228 -0.528 1.647 0.213 RESID 18 (E): -1.385 0.211 0.253 -0.192 0.161 -0.575 RESID 19 (P): ----- -0.138 -2.537 -0.168 -0.144 ----- RESID 20 (S): -6.300 0.039 0.959 -1.045 0.246 -0.932 RESID 21 (D): 0.383 -0.038 0.545 0.491 -0.617 0.356 RESID 22 (T): -3.805 0.313 0.692 -1.551 0.704 -0.354 RESID 23 (I): -0.585 -0.139 1.358 -0.607 -2.230 0.170 RESID 24 (E): 0.017 0.075 0.151 0.034 -1.147 1.468 RESID 25 (N): 3.200 0.010 0.276 0.018 -0.231 0.273 RESID 26 (V): 1.359 -0.247 0.373 1.116 -0.708 0.294 RESID 27 (K): -1.613 0.331 1.712 -0.233 1.468 0.269 RESID 28 (A): 1.351 -0.013 1.189 0.432 -0.655 0.149 RESID 29 (K): 1.569 0.008 1.477 1.549 1.077 0.318 RESID 30 (I): -0.575 -0.136 0.802 0.464 -1.011 0.199 RESID 31 (Q): 2.606 -0.044 0.468 0.569 -0.703 0.329 RESID 32 (D): -0.418 -0.009 -0.951 0.260 -0.278 -0.323 RESID 33 (K): -3.126 0.046 -0.334 0.092 0.842 -0.355 RESID 34 (E): -0.906 0.088 0.719 -0.616 0.861 0.451 RESID 35 (G): 0.503 ----- -0.540 0.547 ----- 0.287 RESID 36 (I): -1.772 0.010 -0.763 1.232 3.522 -1.655 RESID 37 (P): ----- 0.087 0.755 -0.672 0.318 ----- RESID 38 (P): ----- -0.035 -0.286 0.489 0.958 ----- RESID 39 (D): -2.949 0.084 -0.892 -1.469 -0.906 -0.167 RESID 40 (Q): -0.799 0.244 -0.480 -0.958 0.629 -0.156 RESID 41 (Q): -2.241 0.007 1.086 -0.318 2.436 0.052 RESID 42 (R): -0.735 -0.191 -0.575 1.634 -0.504 -0.130 RESID 43 (L): -1.708 ----- -0.920 -0.944 2.172 0.060 RESID 44 (I): 0.206 0.039 1.722 -1.119 -0.121 0.088 RESID 45 (F): -1.419 0.059 0.104 -0.144 1.117 0.064 RESID 46 (A): 1.330 -0.009 -0.633 0.596 0.039 0.058 RESID 47 (G): -4.003 ----- -0.487 0.248 ----- -0.522 RESID 48 (K): -0.482 0.038 -0.187 -0.794 -0.033 0.421 RESID 49 (Q): -1.849 -0.141 0.177 0.566 -0.896 0.111 RESID 50 (L): -3.283 -0.077 -0.058 -0.376 -0.888 0.374 RESID 51 (E): 0.651 -0.075 -0.695 0.349 0.114 -0.215 RESID 52 (D): -3.692 -0.148 -0.457 -0.271 -0.001 -0.635 RESID 53 (G): 0.484 ----- 1.038 0.457 ----- 1.024 RESID 54 (R): -1.262 -0.085 0.532 0.265 -0.689 -0.018 RESID 55 (T): -5.676 0.219 0.609 -0.906 1.632 0.517 RESID 56 (L): -4.336 0.040 1.838 0.381 -0.977 -0.243 RESID 57 (S): -0.714 0.274 1.487 -0.306 -0.085 -0.103 RESID 58 (D): 1.857 -0.081 0.621 0.925 -0.664 0.201 RESID 59 (Y): -0.107 0.074 -0.492 0.690 1.998 -0.101 RESID 60 (N): -1.937 -0.078 -0.354 0.020 0.200 0.172 RESID 61 (I): -1.702 -0.342 -0.877 0.553 -0.339 -0.897 RESID 62 (Q): -1.400 -0.169 -0.091 -0.183 0.327 -0.411 RESID 63 (K): -0.725 -0.117 -0.915 0.312 0.565 -0.030 RESID 64 (E): -4.084 -0.331 -0.494 -0.241 -3.271 0.106 RESID 65 (S): -1.097 0.175 -1.671 -0.312 1.075 -0.243 RESID 66 (T): -2.456 -0.081 -0.331 0.389 0.006 0.294 RESID 67 (L): -1.266 0.134 -0.045 -0.170 0.044 0.074 RESID 68 (H): -2.829 -0.125 -0.906 0.395 -1.649 0.294 RESID 69 (L): -4.777 0.608 1.387 -0.170 1.002 -0.440 RESID 70 (V): 0.127 0.063 -0.751 0.071 -0.014 0.435 RESID 71 (L): -2.002 0.138 0.809 0.511 -0.397 -0.267 RESID 72 (R): 1.347 0.117 -0.179 -0.979 1.262 0.223 DATA CS_STAT_INFO N RMS: 2.424 ppm Count: 68 Average Difference: 0.870 +/- 2.280 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 74 Average Difference: -0.013 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.855 ppm Count: 71 Average Difference: -0.092 +/- 0.856 ppm DATA CS_STAT_INFO CA RMS: 0.715 ppm Count: 71 Average Difference: -0.044 +/- 0.718 ppm DATA CS_STAT_INFO CB RMS: 1.101 ppm Count: 67 Average Difference: -0.066 +/- 1.107 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 68 Average Difference: -0.011 +/- 0.450 ppm ############################################################################ For conformer 240: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.519 1.701 RESID 2 (Q): HA 5.249 5.249 5.294 -0.045 RESID 2 (Q): C 175.920 175.920 174.628 1.292 RESID 2 (Q): CA 55.080 55.080 54.657 0.423 RESID 2 (Q): CB 30.760 30.760 30.875 -0.115 RESID 2 (Q): H 8.900 8.900 8.396 0.504 RESID 3 (I): N 115.340 115.340 119.310 -3.970 RESID 3 (I): HA 4.213 4.213 4.537 -0.324 RESID 3 (I): C 172.450 172.450 173.089 -0.639 RESID 3 (I): CA 59.570 59.570 59.224 0.346 RESID 3 (I): CB 42.210 42.210 41.829 0.381 RESID 3 (I): H 8.320 8.320 8.833 -0.513 RESID 4 (F): N 118.110 118.110 120.979 -2.869 RESID 4 (F): HA 5.630 5.630 5.505 0.125 RESID 4 (F): C 175.320 175.320 175.294 0.026 RESID 4 (F): CA 55.210 55.210 55.760 -0.550 RESID 4 (F): CB 41.480 41.480 42.480 -1.000 RESID 4 (F): H 8.610 8.610 8.390 0.220 RESID 5 (V): N 121.000 121.000 120.978 0.022 RESID 5 (V): HA 4.725 4.725 4.937 -0.212 RESID 5 (V): C 174.870 174.870 174.814 0.056 RESID 5 (V): CA 60.620 60.620 61.154 -0.534 RESID 5 (V): CB 34.230 34.230 35.133 -0.903 RESID 5 (V): H 9.300 9.300 9.242 0.058 RESID 6 (K): N 127.520 127.520 128.104 -0.584 RESID 6 (K): HA 5.367 5.367 5.465 -0.098 RESID 6 (K): C 177.140 177.140 176.206 0.934 RESID 6 (K): CA 54.520 54.520 54.787 -0.267 RESID 6 (K): CB 35.050 35.050 35.932 -0.882 RESID 6 (K): H 8.820 8.820 9.238 -0.418 RESID 7 (T): N 115.400 115.400 114.720 0.680 RESID 7 (T): HA 4.970 4.970 4.984 -0.014 RESID 7 (T): C 176.910 176.910 176.505 0.405 RESID 7 (T): CA 60.470 60.470 59.761 0.709 RESID 7 (T): CB 70.630 70.630 71.231 -0.601 RESID 7 (T): H 8.730 8.730 8.271 0.459 RESID 8 (L): N 121.330 121.330 122.173 -0.843 RESID 8 (L): HA 4.310 4.310 4.112 0.198 RESID 8 (L): C 178.800 178.800 177.910 0.890 RESID 8 (L): CA 57.580 57.580 57.925 -0.345 RESID 8 (L): CB 41.970 41.970 41.506 0.464 RESID 8 (L): H 9.100 9.100 9.006 0.094 RESID 9 (T): N 105.590 105.590 107.153 -1.563 RESID 9 (T): HA 4.428 4.428 4.314 0.114 RESID 9 (T): C 175.520 175.520 175.283 0.237 RESID 9 (T): CA 61.400 61.400 61.837 -0.438 RESID 9 (T): CB 69.140 69.140 68.643 0.497 RESID 9 (T): H 7.630 7.630 7.654 -0.024 RESID 10 (G): N 108.890 108.890 110.261 -1.371 RESID 10 (G): C 174.070 174.070 173.452 0.618 RESID 10 (G): CA 45.460 45.460 44.987 0.473 RESID 10 (G): H 7.810 7.810 7.776 0.034 RESID 11 (K): N 121.600 121.600 119.262 2.338 RESID 11 (K): HA 4.361 4.361 4.807 -0.446 RESID 11 (K): C 175.940 175.940 175.147 0.793 RESID 11 (K): CA 56.280 56.280 54.616 1.664 RESID 11 (K): CB 33.200 33.200 35.296 -2.096 RESID 11 (K): H 7.280 7.280 7.942 -0.662 RESID 12 (T): N 120.440 120.440 115.368 5.072 RESID 12 (T): HA 5.046 5.046 5.408 -0.362 RESID 12 (T): C 174.320 174.320 174.145 0.175 RESID 12 (T): CA 62.390 62.390 61.042 1.348 RESID 12 (T): CB 69.910 69.910 71.030 -1.120 RESID 12 (T): H 8.650 8.650 8.265 0.385 RESID 13 (I): N 127.110 127.110 122.479 4.631 RESID 13 (I): HA 4.544 4.544 4.761 -0.217 RESID 13 (I): C 175.220 175.220 174.532 0.688 RESID 13 (I): CA 59.980 59.980 59.498 0.481 RESID 13 (I): CB 40.950 40.950 41.310 -0.360 RESID 13 (I): H 9.450 9.450 9.041 0.409 RESID 14 (T): N 121.520 121.520 121.308 0.212 RESID 14 (T): HA 4.964 4.964 5.047 -0.083 RESID 14 (T): C 173.790 173.790 174.109 -0.319 RESID 14 (T): CA 61.940 61.940 61.903 0.037 RESID 14 (T): CB 69.650 69.650 69.812 -0.162 RESID 14 (T): H 8.710 8.710 8.425 0.285 RESID 15 (L): N 124.800 124.800 126.957 -2.157 RESID 15 (L): HA 4.780 4.780 4.728 0.052 RESID 15 (L): C 174.670 174.670 175.077 -0.407 RESID 15 (L): CA 52.830 52.830 53.483 -0.653 RESID 15 (L): CB 47.070 47.070 45.607 1.463 RESID 15 (L): H 8.710 8.710 9.095 -0.385 RESID 16 (E): N 122.160 122.160 122.673 -0.513 RESID 16 (E): HA 4.917 4.917 5.283 -0.366 RESID 16 (E): C 175.860 175.860 175.671 0.189 RESID 16 (E): CA 54.820 54.820 55.145 -0.326 RESID 16 (E): CB 29.450 29.450 31.255 -1.805 RESID 16 (E): H 8.140 8.140 8.661 -0.521 RESID 17 (V): N 117.210 117.210 120.272 -3.062 RESID 17 (V): HA 4.714 4.714 4.535 0.179 RESID 17 (V): C 174.160 174.160 174.118 0.042 RESID 17 (V): CA 58.430 58.430 59.525 -1.095 RESID 17 (V): CB 36.400 36.400 35.611 0.789 RESID 17 (V): H 8.900 8.900 8.693 0.207 RESID 18 (E): N 118.990 118.990 121.309 -2.319 RESID 18 (E): HA 5.079 5.079 4.823 0.256 RESID 18 (E): C 176.160 176.160 175.392 0.768 RESID 18 (E): CA 52.720 52.720 52.591 0.129 RESID 18 (E): CB 30.310 30.310 30.322 -0.012 RESID 18 (E): H 8.640 8.640 8.382 0.258 RESID 19 (P): HA 4.141 4.141 4.270 -0.129 RESID 19 (P): C 175.310 175.310 176.749 -1.439 RESID 19 (P): CA 65.470 65.470 64.857 0.613 RESID 19 (P): CB 31.950 31.950 31.793 0.157 RESID 20 (S): N 103.400 103.400 108.155 -4.755 RESID 20 (S): HA 4.370 4.370 4.403 -0.033 RESID 20 (S): C 174.660 174.660 174.068 0.592 RESID 20 (S): CA 57.400 57.400 57.638 -0.238 RESID 20 (S): CB 63.370 63.370 62.831 0.539 RESID 20 (S): H 7.040 7.040 8.226 -1.186 RESID 21 (D): N 123.480 123.480 123.502 -0.022 RESID 21 (D): HA 4.695 4.695 4.931 -0.236 RESID 21 (D): C 176.360 176.360 175.092 1.268 RESID 21 (D): CA 55.700 55.700 52.618 3.082 RESID 21 (D): CB 40.800 40.800 42.903 -2.103 RESID 21 (D): H 8.030 8.030 7.881 0.149 RESID 22 (T): N 108.800 108.800 113.098 -4.298 RESID 22 (T): HA 4.920 4.920 4.790 0.130 RESID 22 (T): C 176.750 176.750 176.172 0.578 RESID 22 (T): CA 59.690 59.690 61.513 -1.823 RESID 22 (T): CB 71.200 71.200 70.891 0.309 RESID 22 (T): H 7.900 7.900 8.225 -0.325 RESID 23 (I): N 121.190 121.190 122.251 -1.061 RESID 23 (I): HA 3.657 3.657 3.913 -0.256 RESID 23 (I): C 179.040 179.040 177.692 1.348 RESID 23 (I): CA 62.260 62.260 62.173 0.087 RESID 23 (I): CB 34.350 34.350 36.332 -1.982 RESID 23 (I): H 8.560 8.560 8.583 -0.023 RESID 24 (E): N 120.830 120.830 122.086 -1.256 RESID 24 (E): HA 3.917 3.917 3.837 0.080 RESID 24 (E): C 178.640 178.640 178.351 0.289 RESID 24 (E): CA 60.220 60.220 60.382 -0.162 RESID 24 (E): CB 28.280 28.280 29.413 -1.133 RESID 24 (E): H 9.760 9.760 8.338 1.422 RESID 25 (N): N 120.570 120.570 117.155 3.415 RESID 25 (N): HA 4.525 4.525 4.558 -0.033 RESID 25 (N): C 178.380 178.380 177.995 0.385 RESID 25 (N): CA 56.060 56.060 55.606 0.454 RESID 25 (N): CB 38.450 38.450 38.268 0.182 RESID 25 (N): H 7.920 7.920 7.608 0.312 RESID 26 (V): N 121.710 121.710 120.681 1.029 RESID 26 (V): HA 3.397 3.397 3.575 -0.178 RESID 26 (V): C 177.950 177.950 177.610 0.340 RESID 26 (V): CA 67.660 67.660 66.689 0.971 RESID 26 (V): CB 30.840 30.840 31.485 -0.645 RESID 26 (V): H 8.070 8.070 7.958 0.112 RESID 27 (K): N 118.860 118.860 120.846 -1.986 RESID 27 (K): HA 4.580 4.580 4.215 0.365 RESID 27 (K): C 180.550 180.550 179.127 1.423 RESID 27 (K): CA 59.250 59.250 59.792 -0.542 RESID 27 (K): CB 33.730 33.730 32.303 1.427 RESID 27 (K): H 8.560 8.560 8.304 0.256 RESID 28 (A): N 123.440 123.440 121.285 2.155 RESID 28 (A): HA 4.160 4.160 4.209 -0.049 RESID 28 (A): C 180.300 180.300 179.066 1.234 RESID 28 (A): CA 55.370 55.370 54.647 0.723 RESID 28 (A): CB 17.710 17.710 18.451 -0.741 RESID 28 (A): H 8.060 8.060 8.314 -0.254 RESID 29 (K): N 119.940 119.940 119.429 0.511 RESID 29 (K): HA 4.207 4.207 4.057 0.150 RESID 29 (K): C 180.320 180.320 178.611 1.709 RESID 29 (K): CA 59.650 59.650 59.201 0.449 RESID 29 (K): CB 33.290 33.290 32.431 0.859 RESID 29 (K): H 7.850 7.850 7.659 0.191 RESID 30 (I): N 121.080 121.080 119.580 1.500 RESID 30 (I): HA 3.507 3.507 3.642 -0.135 RESID 30 (I): C 178.310 178.310 177.167 1.143 RESID 30 (I): CA 66.150 66.150 65.069 1.081 RESID 30 (I): CB 36.800 36.800 37.901 -1.101 RESID 30 (I): H 8.280 8.280 7.934 0.346 RESID 31 (Q): N 123.490 123.490 120.928 2.562 RESID 31 (Q): HA 3.829 3.829 3.844 -0.015 RESID 31 (Q): C 178.890 178.890 178.118 0.772 RESID 31 (Q): CA 60.000 60.000 59.254 0.746 RESID 31 (Q): CB 27.720 27.720 28.480 -0.760 RESID 31 (Q): H 8.580 8.580 8.228 0.352 RESID 32 (D): N 119.360 119.360 116.997 2.363 RESID 32 (D): HA 4.354 4.354 4.445 -0.091 RESID 32 (D): C 177.250 177.250 177.332 -0.082 RESID 32 (D): CA 57.190 57.190 56.198 0.992 RESID 32 (D): CB 40.580 40.580 40.608 -0.028 RESID 32 (D): H 8.010 8.010 8.024 -0.014 RESID 33 (K): N 115.130 115.130 117.392 -2.262 RESID 33 (K): HA 4.337 4.337 4.504 -0.167 RESID 33 (K): C 177.870 177.870 177.935 -0.065 RESID 33 (K): CA 58.050 58.050 57.075 0.975 RESID 33 (K): CB 34.170 34.170 34.072 0.098 RESID 33 (K): H 7.430 7.430 7.582 -0.152 RESID 34 (E): N 113.870 113.870 116.093 -2.223 RESID 34 (E): HA 4.625 4.625 4.463 0.162 RESID 34 (E): C 177.840 177.840 177.678 0.162 RESID 34 (E): CA 55.170 55.170 56.179 -1.009 RESID 34 (E): CB 32.660 32.660 31.825 0.835 RESID 34 (E): H 8.740 8.740 7.935 0.805 RESID 35 (G): N 108.650 108.650 108.291 0.359 RESID 35 (G): C 173.960 173.960 174.314 -0.354 RESID 35 (G): CA 46.080 46.080 45.612 0.468 RESID 35 (G): H 8.530 8.530 8.482 0.048 RESID 36 (I): N 119.880 119.880 122.328 -2.448 RESID 36 (I): HA 4.445 4.445 4.404 0.041 RESID 36 (I): C 173.590 173.590 174.665 -1.075 RESID 36 (I): CA 57.750 57.750 57.028 0.723 RESID 36 (I): CB 40.580 40.580 37.763 2.817 RESID 36 (I): H 6.150 6.150 7.714 -1.564 RESID 37 (P): HA 4.634 4.634 4.532 0.102 RESID 37 (P): C 176.940 176.940 176.094 0.846 RESID 37 (P): CA 61.660 61.660 62.531 -0.871 RESID 37 (P): CB 31.850 31.850 31.254 0.596 RESID 38 (P): HA 4.117 4.117 4.197 -0.080 RESID 38 (P): C 178.320 178.320 178.861 -0.541 RESID 38 (P): CA 66.260 66.260 65.718 0.542 RESID 38 (P): CB 32.890 32.890 31.883 1.007 RESID 39 (D): N 113.380 113.380 116.308 -2.928 RESID 39 (D): HA 4.430 4.430 4.320 0.110 RESID 39 (D): C 177.090 177.090 177.562 -0.472 RESID 39 (D): CA 55.640 55.640 56.809 -1.169 RESID 39 (D): CB 39.540 39.540 40.426 -0.886 RESID 39 (D): H 8.550 8.550 8.625 -0.075 RESID 40 (Q): N 116.780 116.780 115.268 1.512 RESID 40 (Q): HA 4.464 4.464 4.364 0.100 RESID 40 (Q): C 175.380 175.380 175.649 -0.269 RESID 40 (Q): CA 55.640 55.640 55.727 -0.087 RESID 40 (Q): CB 30.140 30.140 29.326 0.814 RESID 40 (Q): H 7.820 7.820 8.324 -0.504 RESID 41 (Q): N 117.720 117.720 119.621 -1.901 RESID 41 (Q): HA 4.244 4.244 4.824 -0.580 RESID 41 (Q): C 176.300 176.300 175.318 0.982 RESID 41 (Q): CA 56.470 56.470 55.528 0.942 RESID 41 (Q): CB 31.650 31.650 29.553 2.097 RESID 41 (Q): H 7.480 7.480 7.385 0.095 RESID 42 (R): N 122.680 122.680 123.696 -1.016 RESID 42 (R): HA 4.500 4.500 4.638 -0.138 RESID 42 (R): C 174.050 174.050 174.596 -0.546 RESID 42 (R): CA 55.050 55.050 54.806 0.244 RESID 42 (R): CB 31.750 31.750 33.155 -1.405 RESID 42 (R): H 8.530 8.530 8.544 -0.014 RESID 43 (L): N 124.040 124.040 124.639 -0.599 RESID 43 (L): C 175.290 175.290 175.533 -0.243 RESID 43 (L): CA 52.980 52.980 53.823 -0.843 RESID 43 (L): CB 45.790 45.790 44.112 1.678 RESID 43 (L): H 8.820 8.820 8.769 0.051 RESID 44 (I): N 121.920 121.920 123.049 -1.129 RESID 44 (I): HA 4.992 4.992 5.089 -0.097 RESID 44 (I): C 176.060 176.060 174.319 1.741 RESID 44 (I): CA 58.980 58.980 60.165 -1.185 RESID 44 (I): CB 41.420 41.420 41.494 -0.074 RESID 44 (I): H 9.030 9.030 8.779 0.251 RESID 45 (F): N 125.390 125.390 126.552 -1.162 RESID 45 (F): HA 5.045 5.045 5.000 0.045 RESID 45 (F): C 174.470 174.470 174.573 -0.103 RESID 45 (F): CA 57.020 57.020 56.603 0.417 RESID 45 (F): CB 43.760 43.760 43.117 0.643 RESID 45 (F): H 8.830 8.830 8.505 0.325 RESID 46 (A): N 132.200 132.200 128.214 3.986 RESID 46 (A): HA 3.690 3.690 3.548 0.142 RESID 46 (A): C 177.290 177.290 177.703 -0.413 RESID 46 (A): CA 52.540 52.540 52.516 0.024 RESID 46 (A): CB 16.570 16.570 16.617 -0.047 RESID 46 (A): H 8.810 8.810 8.614 0.196 RESID 47 (G): N 102.340 102.340 103.585 -1.245 RESID 47 (G): C 173.810 173.810 174.446 -0.636 RESID 47 (G): CA 45.350 45.350 44.832 0.518 RESID 47 (G): H 8.130 8.130 8.289 -0.159 RESID 48 (K): N 121.570 121.570 122.533 -0.963 RESID 48 (K): HA 4.622 4.622 4.565 0.057 RESID 48 (K): C 174.700 174.700 175.102 -0.402 RESID 48 (K): CA 54.550 54.550 54.628 -0.078 RESID 48 (K): CB 34.530 34.530 34.293 0.237 RESID 48 (K): H 7.980 7.980 7.768 0.212 RESID 49 (Q): N 122.410 122.410 123.938 -1.528 RESID 49 (Q): HA 4.560 4.560 4.742 -0.182 RESID 49 (Q): C 175.670 175.670 175.643 0.027 RESID 49 (Q): CA 55.740 55.740 55.168 0.572 RESID 49 (Q): CB 29.000 29.000 29.900 -0.900 RESID 49 (Q): H 8.600 8.600 8.481 0.119 RESID 50 (L): N 125.520 125.520 126.801 -1.281 RESID 50 (L): HA 4.090 4.090 4.149 -0.059 RESID 50 (L): C 176.660 176.660 176.693 -0.033 RESID 50 (L): CA 54.240 54.240 54.667 -0.427 RESID 50 (L): CB 41.570 41.570 42.105 -0.535 RESID 50 (L): H 8.530 8.530 8.298 0.232 RESID 51 (E): N 122.940 122.940 122.803 0.137 RESID 51 (E): HA 4.488 4.488 4.566 -0.078 RESID 51 (E): C 175.870 175.870 176.831 -0.961 RESID 51 (E): CA 55.960 55.960 55.111 0.849 RESID 51 (E): CB 31.570 31.570 32.078 -0.508 RESID 51 (E): H 8.400 8.400 8.721 -0.321 RESID 52 (D): N 120.030 120.030 127.181 -7.151 RESID 52 (D): HA 4.359 4.359 4.390 -0.031 RESID 52 (D): C 177.330 177.330 177.740 -0.410 RESID 52 (D): CA 56.960 56.960 58.243 -1.283 RESID 52 (D): CB 40.850 40.850 40.612 0.238 RESID 52 (D): H 8.160 8.160 8.860 -0.700 RESID 53 (G): N 106.660 106.660 103.588 3.072 RESID 53 (G): C 174.870 174.870 174.173 0.697 RESID 53 (G): CA 45.170 45.170 44.616 0.554 RESID 53 (G): H 9.390 9.390 8.224 1.166 RESID 54 (R): N 119.050 119.050 121.111 -2.061 RESID 54 (R): HA 4.695 4.695 4.564 0.131 RESID 54 (R): C 175.350 175.350 175.751 -0.401 RESID 54 (R): CA 54.390 54.390 54.721 -0.331 RESID 54 (R): CB 32.650 32.650 32.465 0.185 RESID 54 (R): H 7.460 7.460 7.460 0.000 RESID 55 (T): N 108.400 108.400 114.311 -5.911 RESID 55 (T): HA 5.240 5.240 4.698 0.542 RESID 55 (T): C 176.560 176.560 175.638 0.922 RESID 55 (T): CA 59.690 59.690 61.153 -1.463 RESID 55 (T): CB 72.260 72.260 70.159 2.101 RESID 55 (T): H 8.730 8.730 8.221 0.509 RESID 56 (L): N 117.920 117.920 121.155 -3.235 RESID 56 (L): HA 4.060 4.060 4.036 0.024 RESID 56 (L): C 180.810 180.810 178.906 1.904 RESID 56 (L): CA 58.710 58.710 58.106 0.604 RESID 56 (L): CB 40.370 40.370 41.644 -1.274 RESID 56 (L): H 8.140 8.140 8.449 -0.309 RESID 57 (S): N 113.330 113.330 114.609 -1.279 RESID 57 (S): HA 4.370 4.370 4.092 0.278 RESID 57 (S): C 178.310 178.310 176.627 1.683 RESID 57 (S): CA 61.080 61.080 61.358 -0.278 RESID 57 (S): CB 62.530 62.530 62.742 -0.213 RESID 57 (S): H 8.470 8.470 8.518 -0.048 RESID 58 (D): N 124.190 124.190 121.335 2.855 RESID 58 (D): HA 4.296 4.296 4.357 -0.061 RESID 58 (D): C 177.400 177.400 177.385 0.015 RESID 58 (D): CA 57.180 57.180 56.297 0.883 RESID 58 (D): CB 40.100 40.100 40.472 -0.372 RESID 58 (D): H 7.930 7.930 7.725 0.205 RESID 59 (Y): N 115.510 115.510 115.625 -0.115 RESID 59 (Y): HA 4.670 4.670 4.644 0.026 RESID 59 (Y): C 174.700 174.700 175.114 -0.414 RESID 59 (Y): CA 58.250 58.250 58.377 -0.127 RESID 59 (Y): CB 40.070 40.070 38.639 1.431 RESID 59 (Y): H 7.250 7.250 7.217 0.033 RESID 60 (N): N 115.900 115.900 114.842 1.058 RESID 60 (N): HA 4.355 4.355 4.416 -0.061 RESID 60 (N): C 174.340 174.340 174.445 -0.105 RESID 60 (N): CA 54.120 54.120 54.683 -0.563 RESID 60 (N): CB 37.410 37.410 36.591 0.819 RESID 60 (N): H 8.150 8.150 8.308 -0.158 RESID 61 (I): N 118.600 118.600 119.792 -1.192 RESID 61 (I): HA 3.393 3.393 3.613 -0.220 RESID 61 (I): C 174.610 174.610 175.336 -0.726 RESID 61 (I): CA 62.420 62.420 62.654 -0.234 RESID 61 (I): CB 36.740 36.740 37.313 -0.573 RESID 61 (I): H 7.250 7.250 7.547 -0.297 RESID 62 (Q): N 124.740 124.740 125.741 -1.001 RESID 62 (Q): HA 4.506 4.506 4.730 -0.224 RESID 62 (Q): C 175.970 175.970 174.966 1.004 RESID 62 (Q): CA 53.660 53.660 53.707 -0.047 RESID 62 (Q): CB 31.650 31.650 32.493 -0.843 RESID 62 (Q): H 7.610 7.610 7.878 -0.268 RESID 63 (K): N 120.300 120.300 120.439 -0.139 RESID 63 (K): HA 4.001 4.001 4.056 -0.055 RESID 63 (K): C 175.810 175.810 177.115 -1.305 RESID 63 (K): CA 57.790 57.790 57.808 -0.018 RESID 63 (K): CB 32.650 32.650 31.758 0.892 RESID 63 (K): H 8.490 8.490 8.615 -0.125 RESID 64 (E): N 113.950 113.950 119.115 -5.165 RESID 64 (E): HA 3.465 3.465 3.900 -0.435 RESID 64 (E): C 175.250 175.250 175.973 -0.723 RESID 64 (E): CA 57.890 57.890 57.898 -0.008 RESID 64 (E): CB 25.900 25.900 28.612 -2.712 RESID 64 (E): H 9.280 9.280 9.034 0.246 RESID 65 (S): N 114.730 114.730 115.815 -1.085 RESID 65 (S): HA 4.640 4.640 4.597 0.043 RESID 65 (S): C 172.160 172.160 173.638 -1.478 RESID 65 (S): CA 60.890 60.890 60.074 0.816 RESID 65 (S): CB 64.910 64.910 63.968 0.942 RESID 65 (S): H 7.670 7.670 7.786 -0.116 RESID 66 (T): N 117.110 117.110 119.107 -1.997 RESID 66 (T): HA 5.270 5.270 5.171 0.099 RESID 66 (T): C 173.950 173.950 173.994 -0.044 RESID 66 (T): CA 62.340 62.340 61.765 0.575 RESID 66 (T): CB 70.080 70.080 70.168 -0.088 RESID 66 (T): H 8.730 8.730 8.357 0.373 RESID 67 (L): N 127.110 127.110 127.456 -0.346 RESID 67 (L): HA 5.060 5.060 4.829 0.231 RESID 67 (L): C 175.770 175.770 175.536 0.234 RESID 67 (L): CA 53.900 53.900 53.985 -0.085 RESID 67 (L): CB 44.260 44.260 43.924 0.336 RESID 67 (L): H 9.410 9.410 8.859 0.551 RESID 68 (H): N 118.380 118.380 120.767 -2.387 RESID 68 (H): HA 5.240 5.240 5.421 -0.181 RESID 68 (H): C 173.150 173.150 173.944 -0.794 RESID 68 (H): CA 55.000 55.000 54.746 0.254 RESID 68 (H): CB 30.530 30.530 32.450 -1.920 RESID 68 (H): H 9.230 9.230 8.843 0.387 RESID 69 (L): N 124.460 124.460 128.015 -3.555 RESID 69 (L): HA 5.190 5.190 5.052 0.138 RESID 69 (L): C 175.270 175.270 174.440 0.830 RESID 69 (L): CA 53.890 53.890 53.502 0.389 RESID 69 (L): CB 44.380 44.380 44.886 -0.506 RESID 69 (L): H 8.340 8.340 8.673 -0.333 RESID 70 (V): N 126.940 126.940 126.176 0.764 RESID 70 (V): HA 4.350 4.350 4.355 -0.005 RESID 70 (V): C 174.000 174.000 174.681 -0.681 RESID 70 (V): CA 60.800 60.800 60.794 0.006 RESID 70 (V): CB 34.910 34.910 34.062 0.848 RESID 70 (V): H 9.200 9.200 9.148 0.052 RESID 71 (L): N 123.130 123.130 124.758 -1.628 RESID 71 (L): HA 5.060 5.060 4.830 0.230 RESID 71 (L): C 177.830 177.830 176.786 1.044 RESID 71 (L): CA 53.940 53.940 53.337 0.603 RESID 71 (L): CB 42.850 42.850 43.399 -0.549 RESID 71 (L): H 8.120 8.120 8.520 -0.400 RESID 72 (R): N 123.490 123.490 122.112 1.378 RESID 72 (R): HA 4.301 4.301 4.217 0.084 RESID 72 (R): C 175.350 175.350 176.198 -0.848 RESID 72 (R): CA 55.610 55.610 55.992 -0.382 RESID 72 (R): CB 31.350 31.350 30.380 0.970 RESID 72 (R): H 8.580 8.580 8.251 0.329 N HA C CA CB H RESID 3 (I): -3.970 -0.324 -0.639 0.346 0.381 -0.513 RESID 4 (F): -2.869 0.125 0.026 -0.550 -1.000 0.220 RESID 5 (V): 0.022 -0.212 0.056 -0.534 -0.903 0.058 RESID 6 (K): -0.584 -0.098 0.934 -0.267 -0.882 -0.418 RESID 7 (T): 0.680 -0.014 0.405 0.709 -0.601 0.459 RESID 8 (L): -0.843 0.198 0.890 -0.345 0.464 0.094 RESID 9 (T): -1.563 0.114 0.237 -0.438 0.497 -0.024 RESID 10 (G): -1.371 ----- 0.618 0.473 ----- 0.034 RESID 11 (K): 2.338 -0.446 0.793 1.664 -2.096 -0.662 RESID 12 (T): 5.072 -0.362 0.175 1.348 -1.120 0.385 RESID 13 (I): 4.631 -0.217 0.688 0.481 -0.360 0.409 RESID 14 (T): 0.212 -0.083 -0.319 0.037 -0.162 0.285 RESID 15 (L): -2.157 0.052 -0.407 -0.653 1.463 -0.385 RESID 16 (E): -0.513 -0.366 0.189 -0.326 -1.805 -0.521 RESID 17 (V): -3.062 0.179 0.042 -1.095 0.789 0.207 RESID 18 (E): -2.319 0.256 0.768 0.129 -0.012 0.258 RESID 19 (P): ----- -0.129 -1.439 0.613 0.157 ----- RESID 20 (S): -4.755 -0.033 0.592 -0.238 0.539 -1.186 RESID 21 (D): -0.022 -0.236 1.268 3.082 -2.103 0.149 RESID 22 (T): -4.298 0.130 0.578 -1.823 0.309 -0.325 RESID 23 (I): -1.061 -0.256 1.348 0.087 -1.982 -0.023 RESID 24 (E): -1.256 0.080 0.289 -0.162 -1.133 1.422 RESID 25 (N): 3.415 -0.033 0.385 0.454 0.182 0.312 RESID 26 (V): 1.029 -0.178 0.340 0.971 -0.645 0.112 RESID 27 (K): -1.986 0.365 1.423 -0.542 1.427 0.256 RESID 28 (A): 2.155 -0.049 1.234 0.723 -0.741 -0.254 RESID 29 (K): 0.511 0.150 1.709 0.449 0.859 0.191 RESID 30 (I): 1.500 -0.135 1.143 1.081 -1.101 0.346 RESID 31 (Q): 2.562 -0.015 0.772 0.746 -0.760 0.352 RESID 32 (D): 2.363 -0.091 -0.082 0.992 -0.028 -0.014 RESID 33 (K): -2.262 -0.167 -0.065 0.975 0.098 -0.152 RESID 34 (E): -2.223 0.162 0.162 -1.009 0.835 0.805 RESID 35 (G): 0.359 ----- -0.354 0.468 ----- 0.048 RESID 36 (I): -2.448 0.041 -1.075 0.723 2.817 -1.564 RESID 37 (P): ----- 0.102 0.846 -0.871 0.596 ----- RESID 38 (P): ----- -0.080 -0.541 0.542 1.007 ----- RESID 39 (D): -2.928 0.110 -0.472 -1.169 -0.886 -0.075 RESID 40 (Q): 1.512 0.100 -0.269 -0.087 0.814 -0.504 RESID 41 (Q): -1.901 -0.580 0.982 0.942 2.097 0.095 RESID 42 (R): -1.016 -0.138 -0.546 0.244 -1.405 -0.014 RESID 43 (L): -0.599 ----- -0.243 -0.843 1.678 0.051 RESID 44 (I): -1.129 -0.097 1.741 -1.185 -0.074 0.251 RESID 45 (F): -1.162 0.045 -0.103 0.417 0.643 0.325 RESID 46 (A): 3.986 0.142 -0.413 0.024 -0.047 0.196 RESID 47 (G): -1.245 ----- -0.636 0.518 ----- -0.159 RESID 48 (K): -0.963 0.057 -0.402 -0.078 0.237 0.212 RESID 49 (Q): -1.528 -0.182 0.027 0.572 -0.900 0.119 RESID 50 (L): -1.281 -0.059 -0.033 -0.427 -0.535 0.232 RESID 51 (E): 0.137 -0.078 -0.961 0.849 -0.508 -0.321 RESID 52 (D): -7.151 -0.031 -0.410 -1.283 0.238 -0.700 RESID 53 (G): 3.072 ----- 0.697 0.554 ----- 1.166 RESID 54 (R): -2.061 0.131 -0.401 -0.331 0.185 0.000 RESID 55 (T): -5.911 0.542 0.922 -1.463 2.101 0.509 RESID 56 (L): -3.235 0.024 1.904 0.604 -1.274 -0.309 RESID 57 (S): -1.279 0.278 1.683 -0.278 -0.213 -0.048 RESID 58 (D): 2.855 -0.061 0.015 0.883 -0.372 0.205 RESID 59 (Y): -0.115 0.026 -0.414 -0.127 1.431 0.033 RESID 60 (N): 1.058 -0.061 -0.105 -0.563 0.819 -0.158 RESID 61 (I): -1.192 -0.220 -0.726 -0.234 -0.573 -0.297 RESID 62 (Q): -1.001 -0.224 1.004 -0.047 -0.843 -0.268 RESID 63 (K): -0.139 -0.055 -1.305 -0.018 0.892 -0.125 RESID 64 (E): -5.165 -0.435 -0.723 -0.008 -2.712 0.246 RESID 65 (S): -1.085 0.043 -1.478 0.816 0.942 -0.116 RESID 66 (T): -1.997 0.099 -0.044 0.575 -0.088 0.373 RESID 67 (L): -0.346 0.231 0.234 -0.085 0.336 0.551 RESID 68 (H): -2.387 -0.181 -0.794 0.254 -1.920 0.387 RESID 69 (L): -3.555 0.138 0.830 0.389 -0.506 -0.333 RESID 70 (V): 0.764 -0.005 -0.681 0.006 0.848 0.052 RESID 71 (L): -1.628 0.230 1.044 0.603 -0.549 -0.400 RESID 72 (R): 1.378 0.084 -0.848 -0.382 0.970 0.329 DATA CS_STAT_INFO N RMS: 2.488 ppm Count: 68 Average Difference: 0.710 +/- 2.402 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 74 Average Difference: -0.009 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.821 ppm Count: 71 Average Difference: -0.188 +/- 0.805 ppm DATA CS_STAT_INFO CA RMS: 0.789 ppm Count: 71 Average Difference: -0.117 +/- 0.785 ppm DATA CS_STAT_INFO CB RMS: 1.083 ppm Count: 67 Average Difference: 0.064 +/- 1.089 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 68 Average Difference: -0.035 +/- 0.452 ppm ############################################################################ For conformer 241: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.669 3.551 RESID 2 (Q): HA 5.249 5.249 5.361 -0.112 RESID 2 (Q): C 175.920 175.920 175.734 0.186 RESID 2 (Q): CA 55.080 55.080 54.671 0.409 RESID 2 (Q): CB 30.760 30.760 30.615 0.145 RESID 2 (Q): H 8.900 8.900 8.331 0.569 RESID 3 (I): N 115.340 115.340 116.262 -0.922 RESID 3 (I): HA 4.213 4.213 4.297 -0.084 RESID 3 (I): C 172.450 172.450 173.456 -1.006 RESID 3 (I): CA 59.570 59.570 59.395 0.175 RESID 3 (I): CB 42.210 42.210 41.995 0.215 RESID 3 (I): H 8.320 8.320 8.540 -0.220 RESID 4 (F): N 118.110 118.110 119.249 -1.139 RESID 4 (F): HA 5.630 5.630 5.598 0.032 RESID 4 (F): C 175.320 175.320 175.282 0.038 RESID 4 (F): CA 55.210 55.210 55.690 -0.480 RESID 4 (F): CB 41.480 41.480 41.278 0.202 RESID 4 (F): H 8.610 8.610 8.676 -0.066 RESID 5 (V): N 121.000 121.000 123.527 -2.527 RESID 5 (V): HA 4.725 4.725 4.852 -0.127 RESID 5 (V): C 174.870 174.870 174.773 0.097 RESID 5 (V): CA 60.620 60.620 61.323 -0.703 RESID 5 (V): CB 34.230 34.230 33.759 0.471 RESID 5 (V): H 9.300 9.300 9.374 -0.074 RESID 6 (K): N 127.520 127.520 128.643 -1.123 RESID 6 (K): HA 5.367 5.367 5.438 -0.071 RESID 6 (K): C 177.140 177.140 176.063 1.077 RESID 6 (K): CA 54.520 54.520 54.160 0.360 RESID 6 (K): CB 35.050 35.050 36.130 -1.079 RESID 6 (K): H 8.820 8.820 9.348 -0.528 RESID 7 (T): N 115.400 115.400 116.960 -1.560 RESID 7 (T): HA 4.970 4.970 4.473 0.497 RESID 7 (T): C 176.910 176.910 176.009 0.901 RESID 7 (T): CA 60.470 60.470 60.612 -0.142 RESID 7 (T): CB 70.630 70.630 70.581 0.049 RESID 7 (T): H 8.730 8.730 8.735 -0.005 RESID 8 (L): N 121.330 121.330 122.975 -1.645 RESID 8 (L): HA 4.310 4.310 4.454 -0.144 RESID 8 (L): C 178.800 178.800 177.692 1.108 RESID 8 (L): CA 57.580 57.580 57.180 0.400 RESID 8 (L): CB 41.970 41.970 42.213 -0.243 RESID 8 (L): H 9.100 9.100 8.901 0.199 RESID 9 (T): N 105.590 105.590 108.024 -2.434 RESID 9 (T): HA 4.428 4.428 4.381 0.047 RESID 9 (T): C 175.520 175.520 175.358 0.162 RESID 9 (T): CA 61.400 61.400 61.575 -0.175 RESID 9 (T): CB 69.140 69.140 69.327 -0.187 RESID 9 (T): H 7.630 7.630 7.416 0.214 RESID 10 (G): N 108.890 108.890 110.872 -1.982 RESID 10 (G): C 174.070 174.070 173.824 0.246 RESID 10 (G): CA 45.460 45.460 45.036 0.424 RESID 10 (G): H 7.810 7.810 7.753 0.057 RESID 11 (K): N 121.600 121.600 121.933 -0.333 RESID 11 (K): HA 4.361 4.361 4.363 -0.002 RESID 11 (K): C 175.940 175.940 175.030 0.910 RESID 11 (K): CA 56.280 56.280 56.713 -0.433 RESID 11 (K): CB 33.200 33.200 33.544 -0.344 RESID 11 (K): H 7.280 7.280 8.012 -0.732 RESID 12 (T): N 120.440 120.440 120.508 -0.068 RESID 12 (T): HA 5.046 5.046 5.120 -0.074 RESID 12 (T): C 174.320 174.320 174.099 0.221 RESID 12 (T): CA 62.390 62.390 61.622 0.768 RESID 12 (T): CB 69.910 69.910 69.939 -0.029 RESID 12 (T): H 8.650 8.650 8.245 0.405 RESID 13 (I): N 127.110 127.110 122.354 4.756 RESID 13 (I): HA 4.544 4.544 4.754 -0.210 RESID 13 (I): C 175.220 175.220 174.641 0.579 RESID 13 (I): CA 59.980 59.980 59.217 0.763 RESID 13 (I): CB 40.950 40.950 41.677 -0.727 RESID 13 (I): H 9.450 9.450 9.096 0.354 RESID 14 (T): N 121.520 121.520 122.186 -0.666 RESID 14 (T): HA 4.964 4.964 5.079 -0.115 RESID 14 (T): C 173.790 173.790 174.537 -0.747 RESID 14 (T): CA 61.940 61.940 62.229 -0.289 RESID 14 (T): CB 69.650 69.650 69.434 0.216 RESID 14 (T): H 8.710 8.710 8.508 0.202 RESID 15 (L): N 124.800 124.800 127.054 -2.254 RESID 15 (L): HA 4.780 4.780 4.697 0.083 RESID 15 (L): C 174.670 174.670 174.880 -0.210 RESID 15 (L): CA 52.830 52.830 53.676 -0.846 RESID 15 (L): CB 47.070 47.070 45.572 1.498 RESID 15 (L): H 8.710 8.710 8.562 0.148 RESID 16 (E): N 122.160 122.160 123.898 -1.738 RESID 16 (E): HA 4.917 4.917 5.188 -0.271 RESID 16 (E): C 175.860 175.860 176.258 -0.398 RESID 16 (E): CA 54.820 54.820 55.039 -0.219 RESID 16 (E): CB 29.450 29.450 29.959 -0.509 RESID 16 (E): H 8.140 8.140 8.653 -0.513 RESID 17 (V): N 117.210 117.210 118.022 -0.812 RESID 17 (V): HA 4.714 4.714 4.904 -0.190 RESID 17 (V): C 174.160 174.160 174.845 -0.685 RESID 17 (V): CA 58.430 58.430 58.815 -0.385 RESID 17 (V): CB 36.400 36.400 35.654 0.746 RESID 17 (V): H 8.900 8.900 8.593 0.307 RESID 18 (E): N 118.990 118.990 122.275 -3.285 RESID 18 (E): HA 5.079 5.079 4.721 0.358 RESID 18 (E): C 176.160 176.160 175.225 0.935 RESID 18 (E): CA 52.720 52.720 52.909 -0.189 RESID 18 (E): CB 30.310 30.310 29.920 0.390 RESID 18 (E): H 8.640 8.640 8.267 0.373 RESID 19 (P): HA 4.141 4.141 4.195 -0.054 RESID 19 (P): C 175.310 175.310 177.704 -2.394 RESID 19 (P): CA 65.470 65.470 65.639 -0.170 RESID 19 (P): CB 31.950 31.950 31.876 0.074 RESID 20 (S): N 103.400 103.400 109.587 -6.187 RESID 20 (S): HA 4.370 4.370 4.303 0.067 RESID 20 (S): C 174.660 174.660 174.847 -0.187 RESID 20 (S): CA 57.400 57.400 59.149 -1.749 RESID 20 (S): CB 63.370 63.370 62.894 0.476 RESID 20 (S): H 7.040 7.040 7.981 -0.941 RESID 21 (D): N 123.480 123.480 123.622 -0.142 RESID 21 (D): HA 4.695 4.695 4.548 0.147 RESID 21 (D): C 176.360 176.360 176.334 0.026 RESID 21 (D): CA 55.700 55.700 55.531 0.169 RESID 21 (D): CB 40.800 40.800 41.603 -0.803 RESID 21 (D): H 8.030 8.030 7.665 0.365 RESID 22 (T): N 108.800 108.800 112.145 -3.345 RESID 22 (T): HA 4.920 4.920 4.742 0.177 RESID 22 (T): C 176.750 176.750 175.878 0.872 RESID 22 (T): CA 59.690 59.690 61.113 -1.423 RESID 22 (T): CB 71.200 71.200 70.543 0.657 RESID 22 (T): H 7.900 7.900 8.228 -0.328 RESID 23 (I): N 121.190 121.190 122.606 -1.416 RESID 23 (I): HA 3.657 3.657 3.827 -0.170 RESID 23 (I): C 179.040 179.040 177.674 1.366 RESID 23 (I): CA 62.260 62.260 62.555 -0.295 RESID 23 (I): CB 34.350 34.350 36.424 -2.074 RESID 23 (I): H 8.560 8.560 8.530 0.030 RESID 24 (E): N 120.830 120.830 121.185 -0.355 RESID 24 (E): HA 3.917 3.917 3.807 0.110 RESID 24 (E): C 178.640 178.640 178.717 -0.077 RESID 24 (E): CA 60.220 60.220 60.088 0.132 RESID 24 (E): CB 28.280 28.280 29.361 -1.081 RESID 24 (E): H 9.760 9.760 8.282 1.478 RESID 25 (N): N 120.570 120.570 117.474 3.096 RESID 25 (N): HA 4.525 4.525 4.538 -0.013 RESID 25 (N): C 178.380 178.380 177.973 0.407 RESID 25 (N): CA 56.060 56.060 55.996 0.064 RESID 25 (N): CB 38.450 38.450 38.678 -0.228 RESID 25 (N): H 7.920 7.920 7.516 0.404 RESID 26 (V): N 121.710 121.710 120.713 0.997 RESID 26 (V): HA 3.397 3.397 3.685 -0.288 RESID 26 (V): C 177.950 177.950 178.054 -0.104 RESID 26 (V): CA 67.660 67.660 66.084 1.577 RESID 26 (V): CB 30.840 30.840 30.876 -0.036 RESID 26 (V): H 8.070 8.070 8.475 -0.405 RESID 27 (K): N 118.860 118.860 120.077 -1.217 RESID 27 (K): HA 4.580 4.580 4.198 0.382 RESID 27 (K): C 180.550 180.550 179.103 1.447 RESID 27 (K): CA 59.250 59.250 59.698 -0.448 RESID 27 (K): CB 33.730 33.730 32.246 1.484 RESID 27 (K): H 8.560 8.560 8.510 0.050 RESID 28 (A): N 123.440 123.440 122.495 0.945 RESID 28 (A): HA 4.160 4.160 4.110 0.050 RESID 28 (A): C 180.300 180.300 179.176 1.124 RESID 28 (A): CA 55.370 55.370 54.947 0.423 RESID 28 (A): CB 17.710 17.710 18.312 -0.602 RESID 28 (A): H 8.060 8.060 7.844 0.216 RESID 29 (K): N 119.940 119.940 119.443 0.497 RESID 29 (K): HA 4.207 4.207 3.974 0.233 RESID 29 (K): C 180.320 180.320 179.173 1.147 RESID 29 (K): CA 59.650 59.650 59.473 0.177 RESID 29 (K): CB 33.290 33.290 32.293 0.997 RESID 29 (K): H 7.850 7.850 7.967 -0.117 RESID 30 (I): N 121.080 121.080 120.155 0.925 RESID 30 (I): HA 3.507 3.507 3.564 -0.057 RESID 30 (I): C 178.310 178.310 177.418 0.892 RESID 30 (I): CA 66.150 66.150 65.541 0.609 RESID 30 (I): CB 36.800 36.800 37.824 -1.024 RESID 30 (I): H 8.280 8.280 8.163 0.117 RESID 31 (Q): N 123.490 123.490 119.742 3.748 RESID 31 (Q): HA 3.829 3.829 3.966 -0.137 RESID 31 (Q): C 178.890 178.890 178.616 0.274 RESID 31 (Q): CA 60.000 60.000 59.068 0.932 RESID 31 (Q): CB 27.720 27.720 28.436 -0.716 RESID 31 (Q): H 8.580 8.580 7.850 0.730 RESID 32 (D): N 119.360 119.360 120.266 -0.906 RESID 32 (D): HA 4.354 4.354 4.421 -0.067 RESID 32 (D): C 177.250 177.250 177.835 -0.585 RESID 32 (D): CA 57.190 57.190 56.751 0.439 RESID 32 (D): CB 40.580 40.580 40.894 -0.314 RESID 32 (D): H 8.010 8.010 8.325 -0.315 RESID 33 (K): N 115.130 115.130 117.220 -2.090 RESID 33 (K): HA 4.337 4.337 4.383 -0.046 RESID 33 (K): C 177.870 177.870 177.708 0.162 RESID 33 (K): CA 58.050 58.050 58.078 -0.028 RESID 33 (K): CB 34.170 34.170 33.590 0.579 RESID 33 (K): H 7.430 7.430 7.489 -0.059 RESID 34 (E): N 113.870 113.870 114.075 -0.205 RESID 34 (E): HA 4.625 4.625 4.524 0.101 RESID 34 (E): C 177.840 177.840 176.763 1.077 RESID 34 (E): CA 55.170 55.170 55.607 -0.437 RESID 34 (E): CB 32.660 32.660 31.392 1.268 RESID 34 (E): H 8.740 8.740 8.220 0.520 RESID 35 (G): N 108.650 108.650 108.293 0.357 RESID 35 (G): C 173.960 173.960 174.614 -0.654 RESID 35 (G): CA 46.080 46.080 45.534 0.546 RESID 35 (G): H 8.530 8.530 7.853 0.677 RESID 36 (I): N 119.880 119.880 122.034 -2.154 RESID 36 (I): HA 4.445 4.445 4.221 0.224 RESID 36 (I): C 173.590 173.590 174.229 -0.639 RESID 36 (I): CA 57.750 57.750 57.471 0.279 RESID 36 (I): CB 40.580 40.580 35.987 4.593 RESID 36 (I): H 6.150 6.150 7.884 -1.734 RESID 37 (P): HA 4.634 4.634 4.744 -0.110 RESID 37 (P): C 176.940 176.940 175.929 1.011 RESID 37 (P): CA 61.660 61.660 61.776 -0.116 RESID 37 (P): CB 31.850 31.850 31.713 0.137 RESID 38 (P): HA 4.117 4.117 4.123 -0.006 RESID 38 (P): C 178.320 178.320 178.461 -0.141 RESID 38 (P): CA 66.260 66.260 66.002 0.258 RESID 38 (P): CB 32.890 32.890 32.010 0.880 RESID 39 (D): N 113.380 113.380 115.376 -1.996 RESID 39 (D): HA 4.430 4.430 4.364 0.066 RESID 39 (D): C 177.090 177.090 178.233 -1.143 RESID 39 (D): CA 55.640 55.640 57.252 -1.612 RESID 39 (D): CB 39.540 39.540 40.589 -1.049 RESID 39 (D): H 8.550 8.550 8.681 -0.131 RESID 40 (Q): N 116.780 116.780 118.793 -2.013 RESID 40 (Q): HA 4.464 4.464 4.172 0.292 RESID 40 (Q): C 175.380 175.380 177.021 -1.641 RESID 40 (Q): CA 55.640 55.640 57.491 -1.851 RESID 40 (Q): CB 30.140 30.140 29.548 0.592 RESID 40 (Q): H 7.820 7.820 7.911 -0.091 RESID 41 (Q): N 117.720 117.720 120.118 -2.398 RESID 41 (Q): HA 4.244 4.244 4.003 0.241 RESID 41 (Q): C 176.300 176.300 175.164 1.136 RESID 41 (Q): CA 56.470 56.470 57.734 -1.264 RESID 41 (Q): CB 31.650 31.650 28.760 2.890 RESID 41 (Q): H 7.480 7.480 7.830 -0.350 RESID 42 (R): N 122.680 122.680 121.911 0.769 RESID 42 (R): HA 4.500 4.500 4.671 -0.171 RESID 42 (R): C 174.050 174.050 174.403 -0.353 RESID 42 (R): CA 55.050 55.050 53.233 1.817 RESID 42 (R): CB 31.750 31.750 32.893 -1.143 RESID 42 (R): H 8.530 8.530 8.814 -0.284 RESID 43 (L): N 124.040 124.040 125.037 -0.997 RESID 43 (L): C 175.290 175.290 175.807 -0.517 RESID 43 (L): CA 52.980 52.980 54.393 -1.413 RESID 43 (L): CB 45.790 45.790 44.411 1.379 RESID 43 (L): H 8.820 8.820 8.779 0.041 RESID 44 (I): N 121.920 121.920 121.884 0.036 RESID 44 (I): HA 4.992 4.992 5.094 -0.102 RESID 44 (I): C 176.060 176.060 174.250 1.810 RESID 44 (I): CA 58.980 58.980 60.190 -1.210 RESID 44 (I): CB 41.420 41.420 41.313 0.107 RESID 44 (I): H 9.030 9.030 9.130 -0.100 RESID 45 (F): N 125.390 125.390 127.164 -1.774 RESID 45 (F): HA 5.045 5.045 5.047 -0.002 RESID 45 (F): C 174.470 174.470 174.435 0.035 RESID 45 (F): CA 57.020 57.020 56.531 0.490 RESID 45 (F): CB 43.760 43.760 43.275 0.485 RESID 45 (F): H 8.830 8.830 8.765 0.065 RESID 46 (A): N 132.200 132.200 128.622 3.578 RESID 46 (A): HA 3.690 3.690 3.630 0.060 RESID 46 (A): C 177.290 177.290 177.984 -0.694 RESID 46 (A): CA 52.540 52.540 52.696 -0.156 RESID 46 (A): CB 16.570 16.570 16.751 -0.181 RESID 46 (A): H 8.810 8.810 8.603 0.207 RESID 47 (G): N 102.340 102.340 104.309 -1.969 RESID 47 (G): C 173.810 173.810 174.314 -0.504 RESID 47 (G): CA 45.350 45.350 44.907 0.443 RESID 47 (G): H 8.130 8.130 8.417 -0.287 RESID 48 (K): N 121.570 121.570 121.642 -0.072 RESID 48 (K): HA 4.622 4.622 4.604 0.018 RESID 48 (K): C 174.700 174.700 175.580 -0.880 RESID 48 (K): CA 54.550 54.550 54.946 -0.396 RESID 48 (K): CB 34.530 34.530 34.518 0.012 RESID 48 (K): H 7.980 7.980 7.922 0.058 RESID 49 (Q): N 122.410 122.410 124.150 -1.740 RESID 49 (Q): HA 4.560 4.560 4.389 0.171 RESID 49 (Q): C 175.670 175.670 175.299 0.371 RESID 49 (Q): CA 55.740 55.740 56.932 -1.192 RESID 49 (Q): CB 29.000 29.000 29.442 -0.442 RESID 49 (Q): H 8.600 8.600 8.675 -0.075 RESID 50 (L): N 125.520 125.520 126.852 -1.332 RESID 50 (L): HA 4.090 4.090 3.982 0.108 RESID 50 (L): C 176.660 176.660 175.049 1.611 RESID 50 (L): CA 54.240 54.240 53.931 0.310 RESID 50 (L): CB 41.570 41.570 42.630 -1.060 RESID 50 (L): H 8.530 8.530 8.902 -0.372 RESID 51 (E): N 122.940 122.940 123.550 -0.610 RESID 51 (E): HA 4.488 4.488 4.582 -0.094 RESID 51 (E): C 175.870 175.870 176.778 -0.908 RESID 51 (E): CA 55.960 55.960 55.194 0.766 RESID 51 (E): CB 31.570 31.570 33.328 -1.758 RESID 51 (E): H 8.400 8.400 8.039 0.361 RESID 52 (D): N 120.030 120.030 122.899 -2.869 RESID 52 (D): HA 4.359 4.359 4.476 -0.117 RESID 52 (D): C 177.330 177.330 177.501 -0.171 RESID 52 (D): CA 56.960 56.960 57.351 -0.391 RESID 52 (D): CB 40.850 40.850 40.816 0.034 RESID 52 (D): H 8.160 8.160 8.859 -0.699 RESID 53 (G): N 106.660 106.660 105.139 1.521 RESID 53 (G): C 174.870 174.870 174.264 0.606 RESID 53 (G): CA 45.170 45.170 44.924 0.246 RESID 53 (G): H 9.390 9.390 8.513 0.877 RESID 54 (R): N 119.050 119.050 121.119 -2.069 RESID 54 (R): HA 4.695 4.695 4.767 -0.072 RESID 54 (R): C 175.350 175.350 175.129 0.221 RESID 54 (R): CA 54.390 54.390 54.344 0.046 RESID 54 (R): CB 32.650 32.650 33.503 -0.853 RESID 54 (R): H 7.460 7.460 7.629 -0.169 RESID 55 (T): N 108.400 108.400 112.442 -4.042 RESID 55 (T): HA 5.240 5.240 5.135 0.105 RESID 55 (T): C 176.560 176.560 176.245 0.315 RESID 55 (T): CA 59.690 59.690 60.541 -0.851 RESID 55 (T): CB 72.260 72.260 71.104 1.156 RESID 55 (T): H 8.730 8.730 9.057 -0.327 RESID 56 (L): N 117.920 117.920 123.698 -5.778 RESID 56 (L): HA 4.060 4.060 3.865 0.195 RESID 56 (L): C 180.810 180.810 179.257 1.553 RESID 56 (L): CA 58.710 58.710 58.403 0.307 RESID 56 (L): CB 40.370 40.370 41.343 -0.973 RESID 56 (L): H 8.140 8.140 8.610 -0.470 RESID 57 (S): N 113.330 113.330 114.871 -1.541 RESID 57 (S): HA 4.370 4.370 4.025 0.345 RESID 57 (S): C 178.310 178.310 176.625 1.685 RESID 57 (S): CA 61.080 61.080 62.455 -1.375 RESID 57 (S): CB 62.530 62.530 62.837 -0.307 RESID 57 (S): H 8.470 8.470 8.315 0.155 RESID 58 (D): N 124.190 124.190 120.397 3.793 RESID 58 (D): HA 4.296 4.296 4.359 -0.063 RESID 58 (D): C 177.400 177.400 176.702 0.698 RESID 58 (D): CA 57.180 57.180 56.317 0.863 RESID 58 (D): CB 40.100 40.100 40.515 -0.415 RESID 58 (D): H 7.930 7.930 7.668 0.262 RESID 59 (Y): N 115.510 115.510 116.152 -0.642 RESID 59 (Y): HA 4.670 4.670 4.515 0.155 RESID 59 (Y): C 174.700 174.700 175.568 -0.868 RESID 59 (Y): CA 58.250 58.250 57.654 0.596 RESID 59 (Y): CB 40.070 40.070 38.343 1.727 RESID 59 (Y): H 7.250 7.250 7.628 -0.378 RESID 60 (N): N 115.900 115.900 114.265 1.635 RESID 60 (N): HA 4.355 4.355 4.396 -0.041 RESID 60 (N): C 174.340 174.340 174.327 0.013 RESID 60 (N): CA 54.120 54.120 54.426 -0.306 RESID 60 (N): CB 37.410 37.410 36.878 0.532 RESID 60 (N): H 8.150 8.150 7.827 0.323 RESID 61 (I): N 118.600 118.600 120.292 -1.692 RESID 61 (I): HA 3.393 3.393 3.636 -0.243 RESID 61 (I): C 174.610 174.610 175.583 -0.973 RESID 61 (I): CA 62.420 62.420 61.120 1.300 RESID 61 (I): CB 36.740 36.740 36.446 0.294 RESID 61 (I): H 7.250 7.250 7.589 -0.339 RESID 62 (Q): N 124.740 124.740 125.229 -0.489 RESID 62 (Q): HA 4.506 4.506 4.725 -0.219 RESID 62 (Q): C 175.970 175.970 175.767 0.203 RESID 62 (Q): CA 53.660 53.660 53.694 -0.034 RESID 62 (Q): CB 31.650 31.650 32.713 -1.063 RESID 62 (Q): H 7.610 7.610 7.857 -0.247 RESID 63 (K): N 120.300 120.300 120.540 -0.240 RESID 63 (K): HA 4.001 4.001 4.111 -0.110 RESID 63 (K): C 175.810 175.810 177.508 -1.698 RESID 63 (K): CA 57.790 57.790 57.685 0.104 RESID 63 (K): CB 32.650 32.650 32.337 0.313 RESID 63 (K): H 8.490 8.490 8.749 -0.259 RESID 64 (E): N 113.950 113.950 119.209 -5.259 RESID 64 (E): HA 3.465 3.465 3.557 -0.092 RESID 64 (E): C 175.250 175.250 176.077 -0.827 RESID 64 (E): CA 57.890 57.890 57.446 0.444 RESID 64 (E): CB 25.900 25.900 28.372 -2.472 RESID 64 (E): H 9.280 9.280 8.947 0.333 RESID 65 (S): N 114.730 114.730 115.120 -0.390 RESID 65 (S): HA 4.640 4.640 4.521 0.119 RESID 65 (S): C 172.160 172.160 174.124 -1.964 RESID 65 (S): CA 60.890 60.890 60.273 0.617 RESID 65 (S): CB 64.910 64.910 64.216 0.694 RESID 65 (S): H 7.670 7.670 7.743 -0.073 RESID 66 (T): N 117.110 117.110 118.952 -1.842 RESID 66 (T): HA 5.270 5.270 5.132 0.138 RESID 66 (T): C 173.950 173.950 174.160 -0.210 RESID 66 (T): CA 62.340 62.340 62.070 0.270 RESID 66 (T): CB 70.080 70.080 70.479 -0.399 RESID 66 (T): H 8.730 8.730 8.557 0.173 RESID 67 (L): N 127.110 127.110 127.779 -0.669 RESID 67 (L): HA 5.060 5.060 4.957 0.103 RESID 67 (L): C 175.770 175.770 175.278 0.492 RESID 67 (L): CA 53.900 53.900 54.104 -0.204 RESID 67 (L): CB 44.260 44.260 43.695 0.565 RESID 67 (L): H 9.410 9.410 9.248 0.162 RESID 68 (H): N 118.380 118.380 122.541 -4.161 RESID 68 (H): HA 5.240 5.240 5.464 -0.224 RESID 68 (H): C 173.150 173.150 173.724 -0.574 RESID 68 (H): CA 55.000 55.000 54.480 0.520 RESID 68 (H): CB 30.530 30.530 32.832 -2.302 RESID 68 (H): H 9.230 9.230 8.959 0.271 RESID 69 (L): N 124.460 124.460 129.461 -5.001 RESID 69 (L): HA 5.190 5.190 4.969 0.221 RESID 69 (L): C 175.270 175.270 174.223 1.047 RESID 69 (L): CA 53.890 53.890 53.628 0.262 RESID 69 (L): CB 44.380 44.380 43.835 0.545 RESID 69 (L): H 8.340 8.340 8.051 0.289 RESID 70 (V): N 126.940 126.940 125.575 1.365 RESID 70 (V): HA 4.350 4.350 4.372 -0.022 RESID 70 (V): C 174.000 174.000 174.492 -0.492 RESID 70 (V): CA 60.800 60.800 61.146 -0.346 RESID 70 (V): CB 34.910 34.910 35.810 -0.900 RESID 70 (V): H 9.200 9.200 8.906 0.294 RESID 71 (L): N 123.130 123.130 125.444 -2.314 RESID 71 (L): HA 5.060 5.060 4.967 0.093 RESID 71 (L): C 177.830 177.830 176.979 0.851 RESID 71 (L): CA 53.940 53.940 53.364 0.576 RESID 71 (L): CB 42.850 42.850 43.409 -0.559 RESID 71 (L): H 8.120 8.120 8.438 -0.318 RESID 72 (R): N 123.490 123.490 120.827 2.663 RESID 72 (R): HA 4.301 4.301 4.563 -0.262 RESID 72 (R): C 175.350 175.350 175.398 -0.048 RESID 72 (R): CA 55.610 55.610 55.120 0.490 RESID 72 (R): CB 31.350 31.350 31.338 0.012 RESID 72 (R): H 8.580 8.580 7.988 0.592 N HA C CA CB H RESID 3 (I): -0.922 -0.084 -1.006 0.175 0.215 -0.220 RESID 4 (F): -1.139 0.032 0.038 -0.480 0.202 -0.066 RESID 5 (V): -2.527 -0.127 0.097 -0.703 0.471 -0.074 RESID 6 (K): -1.123 -0.071 1.077 0.360 -1.079 -0.528 RESID 7 (T): -1.560 0.497 0.901 -0.142 0.049 -0.005 RESID 8 (L): -1.645 -0.144 1.108 0.400 -0.243 0.199 RESID 9 (T): -2.434 0.047 0.162 -0.175 -0.187 0.214 RESID 10 (G): -1.982 ----- 0.246 0.424 ----- 0.057 RESID 11 (K): -0.333 -0.002 0.910 -0.433 -0.344 -0.732 RESID 12 (T): -0.068 -0.074 0.221 0.768 -0.029 0.405 RESID 13 (I): 4.756 -0.210 0.579 0.763 -0.727 0.354 RESID 14 (T): -0.666 -0.115 -0.747 -0.289 0.216 0.202 RESID 15 (L): -2.254 0.083 -0.210 -0.846 1.498 0.148 RESID 16 (E): -1.738 -0.271 -0.398 -0.219 -0.509 -0.513 RESID 17 (V): -0.812 -0.190 -0.685 -0.385 0.746 0.307 RESID 18 (E): -3.285 0.358 0.935 -0.189 0.390 0.373 RESID 19 (P): ----- -0.054 -2.394 -0.170 0.074 ----- RESID 20 (S): -6.187 0.067 -0.187 -1.749 0.476 -0.941 RESID 21 (D): -0.142 0.147 0.026 0.169 -0.803 0.365 RESID 22 (T): -3.345 0.177 0.872 -1.423 0.657 -0.328 RESID 23 (I): -1.416 -0.170 1.366 -0.295 -2.074 0.030 RESID 24 (E): -0.355 0.110 -0.077 0.132 -1.081 1.478 RESID 25 (N): 3.096 -0.013 0.407 0.064 -0.228 0.404 RESID 26 (V): 0.997 -0.288 -0.104 1.577 -0.036 -0.405 RESID 27 (K): -1.217 0.382 1.447 -0.448 1.484 0.050 RESID 28 (A): 0.945 0.050 1.124 0.423 -0.602 0.216 RESID 29 (K): 0.497 0.233 1.147 0.177 0.997 -0.117 RESID 30 (I): 0.925 -0.057 0.892 0.609 -1.024 0.117 RESID 31 (Q): 3.748 -0.137 0.274 0.932 -0.716 0.730 RESID 32 (D): -0.906 -0.067 -0.585 0.439 -0.314 -0.315 RESID 33 (K): -2.090 -0.046 0.162 -0.028 0.579 -0.059 RESID 34 (E): -0.205 0.101 1.077 -0.437 1.268 0.520 RESID 35 (G): 0.357 ----- -0.654 0.546 ----- 0.677 RESID 36 (I): -2.154 0.224 -0.639 0.279 4.593 -1.734 RESID 37 (P): ----- -0.110 1.011 -0.116 0.137 ----- RESID 38 (P): ----- -0.006 -0.141 0.258 0.880 ----- RESID 39 (D): -1.996 0.066 -1.143 -1.612 -1.049 -0.131 RESID 40 (Q): -2.013 0.292 -1.641 -1.851 0.592 -0.091 RESID 41 (Q): -2.398 0.241 1.136 -1.264 2.890 -0.350 RESID 42 (R): 0.769 -0.171 -0.353 1.817 -1.143 -0.284 RESID 43 (L): -0.997 ----- -0.517 -1.413 1.379 0.041 RESID 44 (I): 0.036 -0.102 1.810 -1.210 0.107 -0.100 RESID 45 (F): -1.774 -0.002 0.035 0.490 0.485 0.065 RESID 46 (A): 3.578 0.060 -0.694 -0.156 -0.181 0.207 RESID 47 (G): -1.969 ----- -0.504 0.443 ----- -0.287 RESID 48 (K): -0.072 0.018 -0.880 -0.396 0.012 0.058 RESID 49 (Q): -1.740 0.171 0.371 -1.192 -0.442 -0.075 RESID 50 (L): -1.332 0.108 1.611 0.310 -1.060 -0.372 RESID 51 (E): -0.610 -0.094 -0.908 0.766 -1.758 0.361 RESID 52 (D): -2.869 -0.117 -0.171 -0.391 0.034 -0.699 RESID 53 (G): 1.521 ----- 0.606 0.246 ----- 0.877 RESID 54 (R): -2.069 -0.072 0.221 0.046 -0.853 -0.169 RESID 55 (T): -4.042 0.105 0.315 -0.851 1.156 -0.327 RESID 56 (L): -5.778 0.195 1.553 0.307 -0.973 -0.470 RESID 57 (S): -1.541 0.345 1.685 -1.375 -0.307 0.155 RESID 58 (D): 3.793 -0.063 0.698 0.863 -0.415 0.262 RESID 59 (Y): -0.642 0.155 -0.868 0.596 1.727 -0.378 RESID 60 (N): 1.635 -0.041 0.013 -0.306 0.532 0.323 RESID 61 (I): -1.692 -0.243 -0.973 1.300 0.294 -0.339 RESID 62 (Q): -0.489 -0.219 0.203 -0.034 -1.063 -0.247 RESID 63 (K): -0.240 -0.110 -1.698 0.104 0.313 -0.259 RESID 64 (E): -5.259 -0.092 -0.827 0.444 -2.472 0.333 RESID 65 (S): -0.390 0.119 -1.964 0.617 0.694 -0.073 RESID 66 (T): -1.842 0.138 -0.210 0.270 -0.399 0.173 RESID 67 (L): -0.669 0.103 0.492 -0.204 0.565 0.162 RESID 68 (H): -4.161 -0.224 -0.574 0.520 -2.302 0.271 RESID 69 (L): -5.001 0.221 1.047 0.262 0.545 0.289 RESID 70 (V): 1.365 -0.022 -0.492 -0.346 -0.900 0.294 RESID 71 (L): -2.314 0.093 0.851 0.576 -0.559 -0.318 RESID 72 (R): 2.663 -0.262 -0.048 0.490 0.012 0.592 DATA CS_STAT_INFO N RMS: 2.383 ppm Count: 68 Average Difference: 0.885 +/- 2.229 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 74 Average Difference: -0.042 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.899 ppm Count: 71 Average Difference: -0.093 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 0.738 ppm Count: 71 Average Difference: 0.025 +/- 0.743 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 67 Average Difference: -0.008 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 68 Average Difference: -0.013 +/- 0.456 ppm ############################################################################ For conformer 242: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.524 1.696 RESID 2 (Q): HA 5.249 5.249 5.020 0.229 RESID 2 (Q): C 175.920 175.920 175.203 0.717 RESID 2 (Q): CA 55.080 55.080 55.589 -0.509 RESID 2 (Q): CB 30.760 30.760 29.968 0.792 RESID 2 (Q): H 8.900 8.900 8.602 0.297 RESID 3 (I): N 115.340 115.340 117.531 -2.191 RESID 3 (I): HA 4.213 4.213 4.770 -0.557 RESID 3 (I): C 172.450 172.450 173.230 -0.780 RESID 3 (I): CA 59.570 59.570 59.075 0.495 RESID 3 (I): CB 42.210 42.210 42.082 0.128 RESID 3 (I): H 8.320 8.320 8.594 -0.274 RESID 4 (F): N 118.110 118.110 119.490 -1.380 RESID 4 (F): HA 5.630 5.630 5.544 0.086 RESID 4 (F): C 175.320 175.320 175.185 0.135 RESID 4 (F): CA 55.210 55.210 55.768 -0.558 RESID 4 (F): CB 41.480 41.480 42.550 -1.070 RESID 4 (F): H 8.610 8.610 8.762 -0.152 RESID 5 (V): N 121.000 121.000 121.166 -0.166 RESID 5 (V): HA 4.725 4.725 4.751 -0.026 RESID 5 (V): C 174.870 174.870 174.966 -0.096 RESID 5 (V): CA 60.620 60.620 61.119 -0.499 RESID 5 (V): CB 34.230 34.230 34.429 -0.199 RESID 5 (V): H 9.300 9.300 9.252 0.048 RESID 6 (K): N 127.520 127.520 127.686 -0.166 RESID 6 (K): HA 5.367 5.367 5.237 0.130 RESID 6 (K): C 177.140 177.140 176.714 0.426 RESID 6 (K): CA 54.520 54.520 54.463 0.057 RESID 6 (K): CB 35.050 35.050 34.864 0.186 RESID 6 (K): H 8.820 8.820 9.144 -0.324 RESID 7 (T): N 115.400 115.400 117.358 -1.958 RESID 7 (T): HA 4.970 4.970 4.413 0.557 RESID 7 (T): C 176.910 176.910 176.217 0.693 RESID 7 (T): CA 60.470 60.470 62.159 -1.689 RESID 7 (T): CB 70.630 70.630 70.236 0.394 RESID 7 (T): H 8.730 8.730 8.891 -0.161 RESID 8 (L): N 121.330 121.330 125.657 -4.327 RESID 8 (L): HA 4.310 4.310 4.173 0.137 RESID 8 (L): C 178.800 178.800 177.857 0.943 RESID 8 (L): CA 57.580 57.580 57.980 -0.400 RESID 8 (L): CB 41.970 41.970 42.072 -0.102 RESID 8 (L): H 9.100 9.100 8.764 0.336 RESID 9 (T): N 105.590 105.590 109.221 -3.631 RESID 9 (T): HA 4.428 4.428 4.417 0.011 RESID 9 (T): C 175.520 175.520 175.491 0.029 RESID 9 (T): CA 61.400 61.400 61.344 0.056 RESID 9 (T): CB 69.140 69.140 69.533 -0.393 RESID 9 (T): H 7.630 7.630 7.608 0.022 RESID 10 (G): N 108.890 108.890 110.737 -1.847 RESID 10 (G): C 174.070 174.070 173.703 0.367 RESID 10 (G): CA 45.460 45.460 45.226 0.234 RESID 10 (G): H 7.810 7.810 8.184 -0.374 RESID 11 (K): N 121.600 121.600 120.000 1.600 RESID 11 (K): HA 4.361 4.361 4.704 -0.343 RESID 11 (K): C 175.940 175.940 175.020 0.920 RESID 11 (K): CA 56.280 56.280 54.292 1.988 RESID 11 (K): CB 33.200 33.200 35.524 -2.324 RESID 11 (K): H 7.280 7.280 7.645 -0.365 RESID 12 (T): N 120.440 120.440 118.392 2.048 RESID 12 (T): HA 5.046 5.046 5.189 -0.143 RESID 12 (T): C 174.320 174.320 174.375 -0.055 RESID 12 (T): CA 62.390 62.390 61.914 0.475 RESID 12 (T): CB 69.910 69.910 69.865 0.045 RESID 12 (T): H 8.650 8.650 8.455 0.195 RESID 13 (I): N 127.110 127.110 128.277 -1.167 RESID 13 (I): HA 4.544 4.544 4.525 0.019 RESID 13 (I): C 175.220 175.220 175.478 -0.258 RESID 13 (I): CA 59.980 59.980 60.333 -0.353 RESID 13 (I): CB 40.950 40.950 40.920 0.030 RESID 13 (I): H 9.450 9.450 9.180 0.270 RESID 14 (T): N 121.520 121.520 122.927 -1.407 RESID 14 (T): HA 4.964 4.964 5.101 -0.137 RESID 14 (T): C 173.790 173.790 173.811 -0.021 RESID 14 (T): CA 61.940 61.940 61.451 0.489 RESID 14 (T): CB 69.650 69.650 69.980 -0.330 RESID 14 (T): H 8.710 8.710 8.239 0.470 RESID 15 (L): N 124.800 124.800 126.399 -1.599 RESID 15 (L): HA 4.780 4.780 4.765 0.015 RESID 15 (L): C 174.670 174.670 175.142 -0.472 RESID 15 (L): CA 52.830 52.830 53.484 -0.654 RESID 15 (L): CB 47.070 47.070 45.335 1.735 RESID 15 (L): H 8.710 8.710 8.980 -0.270 RESID 16 (E): N 122.160 122.160 120.432 1.728 RESID 16 (E): HA 4.917 4.917 5.563 -0.646 RESID 16 (E): C 175.860 175.860 175.938 -0.078 RESID 16 (E): CA 54.820 54.820 55.152 -0.332 RESID 16 (E): CB 29.450 29.450 32.054 -2.604 RESID 16 (E): H 8.140 8.140 8.566 -0.426 RESID 17 (V): N 117.210 117.210 117.876 -0.666 RESID 17 (V): HA 4.714 4.714 4.815 -0.101 RESID 17 (V): C 174.160 174.160 174.667 -0.507 RESID 17 (V): CA 58.430 58.430 59.517 -1.087 RESID 17 (V): CB 36.400 36.400 35.320 1.080 RESID 17 (V): H 8.900 8.900 8.592 0.308 RESID 18 (E): N 118.990 118.990 121.912 -2.922 RESID 18 (E): HA 5.079 5.079 4.734 0.345 RESID 18 (E): C 176.160 176.160 175.281 0.879 RESID 18 (E): CA 52.720 52.720 53.386 -0.666 RESID 18 (E): CB 30.310 30.310 29.861 0.449 RESID 18 (E): H 8.640 8.640 8.592 0.048 RESID 19 (P): HA 4.141 4.141 4.407 -0.266 RESID 19 (P): C 175.310 175.310 177.403 -2.093 RESID 19 (P): CA 65.470 65.470 65.081 0.389 RESID 19 (P): CB 31.950 31.950 31.984 -0.034 RESID 20 (S): N 103.400 103.400 110.593 -7.193 RESID 20 (S): HA 4.370 4.370 4.271 0.099 RESID 20 (S): C 174.660 174.660 173.819 0.841 RESID 20 (S): CA 57.400 57.400 59.668 -2.268 RESID 20 (S): CB 63.370 63.370 62.722 0.648 RESID 20 (S): H 7.040 7.040 8.082 -1.042 RESID 21 (D): N 123.480 123.480 122.633 0.847 RESID 21 (D): HA 4.695 4.695 4.731 -0.036 RESID 21 (D): C 176.360 176.360 175.624 0.736 RESID 21 (D): CA 55.700 55.700 54.674 1.026 RESID 21 (D): CB 40.800 40.800 41.773 -0.973 RESID 21 (D): H 8.030 8.030 7.444 0.586 RESID 22 (T): N 108.800 108.800 112.446 -3.646 RESID 22 (T): HA 4.920 4.920 4.822 0.098 RESID 22 (T): C 176.750 176.750 176.041 0.709 RESID 22 (T): CA 59.690 59.690 60.743 -1.053 RESID 22 (T): CB 71.200 71.200 70.801 0.399 RESID 22 (T): H 7.900 7.900 8.306 -0.406 RESID 23 (I): N 121.190 121.190 122.334 -1.144 RESID 23 (I): HA 3.657 3.657 3.868 -0.211 RESID 23 (I): C 179.040 179.040 177.648 1.392 RESID 23 (I): CA 62.260 62.260 62.166 0.093 RESID 23 (I): CB 34.350 34.350 36.306 -1.956 RESID 23 (I): H 8.560 8.560 8.993 -0.433 RESID 24 (E): N 120.830 120.830 121.284 -0.454 RESID 24 (E): HA 3.917 3.917 3.825 0.092 RESID 24 (E): C 178.640 178.640 177.974 0.666 RESID 24 (E): CA 60.220 60.220 60.398 -0.178 RESID 24 (E): CB 28.280 28.280 29.413 -1.133 RESID 24 (E): H 9.760 9.760 8.596 1.164 RESID 25 (N): N 120.570 120.570 117.393 3.177 RESID 25 (N): HA 4.525 4.525 4.522 0.003 RESID 25 (N): C 178.380 178.380 177.918 0.462 RESID 25 (N): CA 56.060 56.060 56.046 0.014 RESID 25 (N): CB 38.450 38.450 38.759 -0.309 RESID 25 (N): H 7.920 7.920 7.788 0.132 RESID 26 (V): N 121.710 121.710 121.016 0.694 RESID 26 (V): HA 3.397 3.397 3.600 -0.203 RESID 26 (V): C 177.950 177.950 177.816 0.134 RESID 26 (V): CA 67.660 67.660 66.527 1.133 RESID 26 (V): CB 30.840 30.840 31.147 -0.307 RESID 26 (V): H 8.070 8.070 8.020 0.050 RESID 27 (K): N 118.860 118.860 120.311 -1.451 RESID 27 (K): HA 4.580 4.580 4.161 0.419 RESID 27 (K): C 180.550 180.550 179.274 1.276 RESID 27 (K): CA 59.250 59.250 59.819 -0.569 RESID 27 (K): CB 33.730 33.730 32.227 1.503 RESID 27 (K): H 8.560 8.560 8.439 0.121 RESID 28 (A): N 123.440 123.440 119.752 3.688 RESID 28 (A): HA 4.160 4.160 4.199 -0.039 RESID 28 (A): C 180.300 180.300 179.030 1.270 RESID 28 (A): CA 55.370 55.370 54.271 1.099 RESID 28 (A): CB 17.710 17.710 18.492 -0.783 RESID 28 (A): H 8.060 8.060 8.033 0.027 RESID 29 (K): N 119.940 119.940 119.204 0.736 RESID 29 (K): HA 4.207 4.207 4.112 0.095 RESID 29 (K): C 180.320 180.320 178.857 1.463 RESID 29 (K): CA 59.650 59.650 58.884 0.766 RESID 29 (K): CB 33.290 33.290 32.506 0.784 RESID 29 (K): H 7.850 7.850 7.907 -0.057 RESID 30 (I): N 121.080 121.080 119.918 1.162 RESID 30 (I): HA 3.507 3.507 3.707 -0.200 RESID 30 (I): C 178.310 178.310 176.884 1.426 RESID 30 (I): CA 66.150 66.150 64.464 1.686 RESID 30 (I): CB 36.800 36.800 37.925 -1.125 RESID 30 (I): H 8.280 8.280 8.056 0.224 RESID 31 (Q): N 123.490 123.490 120.838 2.652 RESID 31 (Q): HA 3.829 3.829 4.076 -0.247 RESID 31 (Q): C 178.890 178.890 177.699 1.191 RESID 31 (Q): CA 60.000 60.000 59.016 0.984 RESID 31 (Q): CB 27.720 27.720 28.622 -0.902 RESID 31 (Q): H 8.580 8.580 7.731 0.849 RESID 32 (D): N 119.360 119.360 118.091 1.269 RESID 32 (D): HA 4.354 4.354 4.415 -0.061 RESID 32 (D): C 177.250 177.250 177.886 -0.636 RESID 32 (D): CA 57.190 57.190 56.482 0.708 RESID 32 (D): CB 40.580 40.580 40.776 -0.196 RESID 32 (D): H 8.010 8.010 7.972 0.038 RESID 33 (K): N 115.130 115.130 119.061 -3.931 RESID 33 (K): HA 4.337 4.337 4.264 0.073 RESID 33 (K): C 177.870 177.870 178.316 -0.446 RESID 33 (K): CA 58.050 58.050 57.947 0.103 RESID 33 (K): CB 34.170 34.170 33.258 0.912 RESID 33 (K): H 7.430 7.430 7.547 -0.117 RESID 34 (E): N 113.870 113.870 114.354 -0.484 RESID 34 (E): HA 4.625 4.625 4.529 0.096 RESID 34 (E): C 177.840 177.840 176.932 0.908 RESID 34 (E): CA 55.170 55.170 55.905 -0.735 RESID 34 (E): CB 32.660 32.660 30.855 1.805 RESID 34 (E): H 8.740 8.740 7.919 0.821 RESID 35 (G): N 108.650 108.650 109.014 -0.364 RESID 35 (G): C 173.960 173.960 174.490 -0.530 RESID 35 (G): CA 46.080 46.080 45.755 0.325 RESID 35 (G): H 8.530 8.530 7.796 0.734 RESID 36 (I): N 119.880 119.880 121.499 -1.619 RESID 36 (I): HA 4.445 4.445 4.299 0.146 RESID 36 (I): C 173.590 173.590 173.934 -0.344 RESID 36 (I): CA 57.750 57.750 58.109 -0.359 RESID 36 (I): CB 40.580 40.580 38.173 2.407 RESID 36 (I): H 6.150 6.150 7.731 -1.581 RESID 37 (P): HA 4.634 4.634 4.538 0.096 RESID 37 (P): C 176.940 176.940 176.476 0.464 RESID 37 (P): CA 61.660 61.660 61.853 -0.193 RESID 37 (P): CB 31.850 31.850 31.081 0.769 RESID 38 (P): HA 4.117 4.117 4.207 -0.090 RESID 38 (P): C 178.320 178.320 178.154 0.166 RESID 38 (P): CA 66.260 66.260 65.468 0.792 RESID 38 (P): CB 32.890 32.890 31.715 1.175 RESID 39 (D): N 113.380 113.380 119.280 -5.900 RESID 39 (D): HA 4.430 4.430 4.372 0.058 RESID 39 (D): C 177.090 177.090 177.703 -0.613 RESID 39 (D): CA 55.640 55.640 57.693 -2.053 RESID 39 (D): CB 39.540 39.540 39.725 -0.185 RESID 39 (D): H 8.550 8.550 8.769 -0.219 RESID 40 (Q): N 116.780 116.780 117.584 -0.804 RESID 40 (Q): HA 4.464 4.464 4.264 0.200 RESID 40 (Q): C 175.380 175.380 175.315 0.065 RESID 40 (Q): CA 55.640 55.640 56.638 -0.998 RESID 40 (Q): CB 30.140 30.140 29.811 0.329 RESID 40 (Q): H 7.820 7.820 7.966 -0.146 RESID 41 (Q): N 117.720 117.720 118.829 -1.109 RESID 41 (Q): HA 4.244 4.244 4.367 -0.123 RESID 41 (Q): C 176.300 176.300 175.768 0.532 RESID 41 (Q): CA 56.470 56.470 56.460 0.010 RESID 41 (Q): CB 31.650 31.650 29.695 1.956 RESID 41 (Q): H 7.480 7.480 7.263 0.217 RESID 42 (R): N 122.680 122.680 122.122 0.558 RESID 42 (R): HA 4.500 4.500 4.607 -0.107 RESID 42 (R): C 174.050 174.050 174.379 -0.329 RESID 42 (R): CA 55.050 55.050 54.054 0.996 RESID 42 (R): CB 31.750 31.750 33.753 -2.003 RESID 42 (R): H 8.530 8.530 8.614 -0.084 RESID 43 (L): N 124.040 124.040 123.641 0.399 RESID 43 (L): C 175.290 175.290 175.687 -0.397 RESID 43 (L): CA 52.980 52.980 53.742 -0.762 RESID 43 (L): CB 45.790 45.790 43.070 2.720 RESID 43 (L): H 8.820 8.820 8.855 -0.035 RESID 44 (I): N 121.920 121.920 122.369 -0.449 RESID 44 (I): HA 4.992 4.992 4.885 0.107 RESID 44 (I): C 176.060 176.060 174.416 1.644 RESID 44 (I): CA 58.980 58.980 59.285 -0.305 RESID 44 (I): CB 41.420 41.420 39.174 2.246 RESID 44 (I): H 9.030 9.030 8.912 0.118 RESID 45 (F): N 125.390 125.390 127.549 -2.159 RESID 45 (F): HA 5.045 5.045 5.043 0.002 RESID 45 (F): C 174.470 174.470 174.622 -0.152 RESID 45 (F): CA 57.020 57.020 56.227 0.793 RESID 45 (F): CB 43.760 43.760 43.106 0.654 RESID 45 (F): H 8.830 8.830 8.634 0.196 RESID 46 (A): N 132.200 132.200 129.279 2.921 RESID 46 (A): HA 3.690 3.690 3.616 0.074 RESID 46 (A): C 177.290 177.290 177.740 -0.450 RESID 46 (A): CA 52.540 52.540 52.421 0.119 RESID 46 (A): CB 16.570 16.570 16.450 0.120 RESID 46 (A): H 8.810 8.810 8.588 0.222 RESID 47 (G): N 102.340 102.340 103.787 -1.447 RESID 47 (G): C 173.810 173.810 174.043 -0.233 RESID 47 (G): CA 45.350 45.350 44.750 0.600 RESID 47 (G): H 8.130 8.130 8.364 -0.234 RESID 48 (K): N 121.570 121.570 121.274 0.296 RESID 48 (K): HA 4.622 4.622 4.603 0.019 RESID 48 (K): C 174.700 174.700 174.834 -0.134 RESID 48 (K): CA 54.550 54.550 54.966 -0.416 RESID 48 (K): CB 34.530 34.530 34.970 -0.440 RESID 48 (K): H 7.980 7.980 7.955 0.025 RESID 49 (Q): N 122.410 122.410 125.434 -3.024 RESID 49 (Q): HA 4.560 4.560 4.379 0.181 RESID 49 (Q): C 175.670 175.670 175.477 0.193 RESID 49 (Q): CA 55.740 55.740 55.580 0.161 RESID 49 (Q): CB 29.000 29.000 29.364 -0.364 RESID 49 (Q): H 8.600 8.600 8.574 0.026 RESID 50 (L): N 125.520 125.520 128.660 -3.140 RESID 50 (L): HA 4.090 4.090 4.303 -0.213 RESID 50 (L): C 176.660 176.660 176.073 0.587 RESID 50 (L): CA 54.240 54.240 54.113 0.127 RESID 50 (L): CB 41.570 41.570 42.081 -0.511 RESID 50 (L): H 8.530 8.530 8.388 0.142 RESID 51 (E): N 122.940 122.940 123.043 -0.103 RESID 51 (E): HA 4.488 4.488 4.564 -0.076 RESID 51 (E): C 175.870 175.870 177.007 -1.137 RESID 51 (E): CA 55.960 55.960 54.973 0.987 RESID 51 (E): CB 31.570 31.570 32.215 -0.645 RESID 51 (E): H 8.400 8.400 8.568 -0.168 RESID 52 (D): N 120.030 120.030 127.430 -7.400 RESID 52 (D): HA 4.359 4.359 4.496 -0.137 RESID 52 (D): C 177.330 177.330 177.818 -0.488 RESID 52 (D): CA 56.960 56.960 56.601 0.359 RESID 52 (D): CB 40.850 40.850 40.118 0.732 RESID 52 (D): H 8.160 8.160 8.785 -0.625 RESID 53 (G): N 106.660 106.660 107.337 -0.677 RESID 53 (G): C 174.870 174.870 174.367 0.503 RESID 53 (G): CA 45.170 45.170 45.216 -0.046 RESID 53 (G): H 9.390 9.390 8.681 0.709 RESID 54 (R): N 119.050 119.050 119.709 -0.659 RESID 54 (R): HA 4.695 4.695 4.720 -0.025 RESID 54 (R): C 175.350 175.350 175.525 -0.175 RESID 54 (R): CA 54.390 54.390 52.861 1.529 RESID 54 (R): CB 32.650 32.650 32.291 0.359 RESID 54 (R): H 7.460 7.460 7.358 0.102 RESID 55 (T): N 108.400 108.400 111.482 -3.082 RESID 55 (T): HA 5.240 5.240 4.799 0.441 RESID 55 (T): C 176.560 176.560 176.430 0.130 RESID 55 (T): CA 59.690 59.690 60.578 -0.888 RESID 55 (T): CB 72.260 72.260 70.896 1.364 RESID 55 (T): H 8.730 8.730 8.671 0.059 RESID 56 (L): N 117.920 117.920 122.354 -4.434 RESID 56 (L): HA 4.060 4.060 3.927 0.133 RESID 56 (L): C 180.810 180.810 178.984 1.826 RESID 56 (L): CA 58.710 58.710 58.739 -0.029 RESID 56 (L): CB 40.370 40.370 41.239 -0.869 RESID 56 (L): H 8.140 8.140 8.962 -0.822 RESID 57 (S): N 113.330 113.330 113.863 -0.533 RESID 57 (S): HA 4.370 4.370 4.137 0.233 RESID 57 (S): C 178.310 178.310 177.184 1.126 RESID 57 (S): CA 61.080 61.080 61.511 -0.431 RESID 57 (S): CB 62.530 62.530 62.553 -0.023 RESID 57 (S): H 8.470 8.470 8.500 -0.030 RESID 58 (D): N 124.190 124.190 122.621 1.569 RESID 58 (D): HA 4.296 4.296 4.357 -0.061 RESID 58 (D): C 177.400 177.400 176.803 0.597 RESID 58 (D): CA 57.180 57.180 56.495 0.685 RESID 58 (D): CB 40.100 40.100 40.438 -0.339 RESID 58 (D): H 7.930 7.930 8.253 -0.323 RESID 59 (Y): N 115.510 115.510 116.237 -0.727 RESID 59 (Y): HA 4.670 4.670 4.499 0.171 RESID 59 (Y): C 174.700 174.700 174.794 -0.094 RESID 59 (Y): CA 58.250 58.250 57.420 0.830 RESID 59 (Y): CB 40.070 40.070 38.467 1.603 RESID 59 (Y): H 7.250 7.250 7.083 0.167 RESID 60 (N): N 115.900 115.900 114.924 0.976 RESID 60 (N): HA 4.355 4.355 4.284 0.071 RESID 60 (N): C 174.340 174.340 174.423 -0.083 RESID 60 (N): CA 54.120 54.120 54.100 0.020 RESID 60 (N): CB 37.410 37.410 36.603 0.807 RESID 60 (N): H 8.150 8.150 7.697 0.453 RESID 61 (I): N 118.600 118.600 119.909 -1.309 RESID 61 (I): HA 3.393 3.393 3.724 -0.331 RESID 61 (I): C 174.610 174.610 175.294 -0.684 RESID 61 (I): CA 62.420 62.420 61.723 0.697 RESID 61 (I): CB 36.740 36.740 38.153 -1.413 RESID 61 (I): H 7.250 7.250 7.877 -0.626 RESID 62 (Q): N 124.740 124.740 124.921 -0.181 RESID 62 (Q): HA 4.506 4.506 4.801 -0.295 RESID 62 (Q): C 175.970 175.970 176.010 -0.040 RESID 62 (Q): CA 53.660 53.660 52.668 0.992 RESID 62 (Q): CB 31.650 31.650 31.451 0.199 RESID 62 (Q): H 7.610 7.610 8.026 -0.416 RESID 63 (K): N 120.300 120.300 121.318 -1.018 RESID 63 (K): HA 4.001 4.001 4.239 -0.238 RESID 63 (K): C 175.810 175.810 176.942 -1.132 RESID 63 (K): CA 57.790 57.790 57.696 0.094 RESID 63 (K): CB 32.650 32.650 32.167 0.483 RESID 63 (K): H 8.490 8.490 8.635 -0.145 RESID 64 (E): N 113.950 113.950 118.916 -4.966 RESID 64 (E): HA 3.465 3.465 4.089 -0.624 RESID 64 (E): C 175.250 175.250 176.346 -1.096 RESID 64 (E): CA 57.890 57.890 57.360 0.530 RESID 64 (E): CB 25.900 25.900 27.644 -1.744 RESID 64 (E): H 9.280 9.280 8.740 0.540 RESID 65 (S): N 114.730 114.730 116.370 -1.640 RESID 65 (S): HA 4.640 4.640 4.599 0.041 RESID 65 (S): C 172.160 172.160 174.015 -1.855 RESID 65 (S): CA 60.890 60.890 60.046 0.844 RESID 65 (S): CB 64.910 64.910 64.277 0.633 RESID 65 (S): H 7.670 7.670 7.672 -0.002 RESID 66 (T): N 117.110 117.110 119.707 -2.597 RESID 66 (T): HA 5.270 5.270 5.149 0.121 RESID 66 (T): C 173.950 173.950 174.247 -0.297 RESID 66 (T): CA 62.340 62.340 61.627 0.713 RESID 66 (T): CB 70.080 70.080 70.275 -0.195 RESID 66 (T): H 8.730 8.730 8.512 0.218 RESID 67 (L): N 127.110 127.110 128.255 -1.145 RESID 67 (L): HA 5.060 5.060 4.759 0.301 RESID 67 (L): C 175.770 175.770 175.858 -0.088 RESID 67 (L): CA 53.900 53.900 54.410 -0.510 RESID 67 (L): CB 44.260 44.260 43.428 0.832 RESID 67 (L): H 9.410 9.410 9.097 0.313 RESID 68 (H): N 118.380 118.380 119.240 -0.860 RESID 68 (H): HA 5.240 5.240 5.377 -0.137 RESID 68 (H): C 173.150 173.150 174.084 -0.934 RESID 68 (H): CA 55.000 55.000 55.107 -0.107 RESID 68 (H): CB 30.530 30.530 32.435 -1.905 RESID 68 (H): H 9.230 9.230 8.726 0.504 RESID 69 (L): N 124.460 124.460 126.949 -2.489 RESID 69 (L): HA 5.190 5.190 5.013 0.177 RESID 69 (L): C 175.270 175.270 174.557 0.713 RESID 69 (L): CA 53.890 53.890 53.615 0.275 RESID 69 (L): CB 44.380 44.380 43.818 0.562 RESID 69 (L): H 8.340 8.340 9.052 -0.712 RESID 70 (V): N 126.940 126.940 123.536 3.404 RESID 70 (V): HA 4.350 4.350 4.698 -0.348 RESID 70 (V): C 174.000 174.000 173.568 0.432 RESID 70 (V): CA 60.800 60.800 59.803 0.997 RESID 70 (V): CB 34.910 34.910 35.504 -0.594 RESID 70 (V): H 9.200 9.200 8.957 0.243 RESID 71 (L): N 123.130 123.130 124.537 -1.407 RESID 71 (L): HA 5.060 5.060 4.978 0.082 RESID 71 (L): C 177.830 177.830 177.815 0.015 RESID 71 (L): CA 53.940 53.940 53.508 0.432 RESID 71 (L): CB 42.850 42.850 43.756 -0.906 RESID 71 (L): H 8.120 8.120 8.394 -0.274 RESID 72 (R): N 123.490 123.490 123.222 0.268 RESID 72 (R): HA 4.301 4.301 4.334 -0.033 RESID 72 (R): C 175.350 175.350 177.624 -2.274 RESID 72 (R): CA 55.610 55.610 55.875 -0.265 RESID 72 (R): CB 31.350 31.350 27.829 3.521 RESID 72 (R): H 8.580 8.580 8.790 -0.210 N HA C CA CB H RESID 3 (I): -2.191 -0.557 -0.780 0.495 0.128 -0.274 RESID 4 (F): -1.380 0.086 0.135 -0.558 -1.070 -0.152 RESID 5 (V): -0.166 -0.026 -0.096 -0.499 -0.199 0.048 RESID 6 (K): -0.166 0.130 0.426 0.057 0.186 -0.324 RESID 7 (T): -1.958 0.557 0.693 -1.689 0.394 -0.161 RESID 8 (L): -4.327 0.137 0.943 -0.400 -0.102 0.336 RESID 9 (T): -3.631 0.011 0.029 0.056 -0.393 0.022 RESID 10 (G): -1.847 ----- 0.367 0.234 ----- -0.374 RESID 11 (K): 1.600 -0.343 0.920 1.988 -2.324 -0.365 RESID 12 (T): 2.048 -0.143 -0.055 0.475 0.045 0.195 RESID 13 (I): -1.167 0.019 -0.258 -0.353 0.030 0.270 RESID 14 (T): -1.407 -0.137 -0.021 0.489 -0.330 0.470 RESID 15 (L): -1.599 0.015 -0.472 -0.654 1.735 -0.270 RESID 16 (E): 1.728 -0.646 -0.078 -0.332 -2.604 -0.426 RESID 17 (V): -0.666 -0.101 -0.507 -1.087 1.080 0.308 RESID 18 (E): -2.922 0.345 0.879 -0.666 0.449 0.048 RESID 19 (P): ----- -0.266 -2.093 0.389 -0.034 ----- RESID 20 (S): -7.193 0.099 0.841 -2.268 0.648 -1.042 RESID 21 (D): 0.847 -0.036 0.736 1.026 -0.973 0.586 RESID 22 (T): -3.646 0.098 0.709 -1.053 0.399 -0.406 RESID 23 (I): -1.144 -0.211 1.392 0.093 -1.956 -0.433 RESID 24 (E): -0.454 0.092 0.666 -0.178 -1.133 1.164 RESID 25 (N): 3.177 0.003 0.462 0.014 -0.309 0.132 RESID 26 (V): 0.694 -0.203 0.134 1.133 -0.307 0.050 RESID 27 (K): -1.451 0.419 1.276 -0.569 1.503 0.121 RESID 28 (A): 3.688 -0.039 1.270 1.099 -0.783 0.027 RESID 29 (K): 0.736 0.095 1.463 0.766 0.784 -0.057 RESID 30 (I): 1.162 -0.200 1.426 1.686 -1.125 0.224 RESID 31 (Q): 2.652 -0.247 1.191 0.984 -0.902 0.849 RESID 32 (D): 1.269 -0.061 -0.636 0.708 -0.196 0.038 RESID 33 (K): -3.931 0.073 -0.446 0.103 0.912 -0.117 RESID 34 (E): -0.484 0.096 0.908 -0.735 1.805 0.821 RESID 35 (G): -0.364 ----- -0.530 0.325 ----- 0.734 RESID 36 (I): -1.619 0.146 -0.344 -0.359 2.407 -1.581 RESID 37 (P): ----- 0.096 0.464 -0.193 0.769 ----- RESID 38 (P): ----- -0.090 0.166 0.792 1.175 ----- RESID 39 (D): -5.900 0.058 -0.613 -2.053 -0.185 -0.219 RESID 40 (Q): -0.804 0.200 0.065 -0.998 0.329 -0.146 RESID 41 (Q): -1.109 -0.123 0.532 0.010 1.956 0.217 RESID 42 (R): 0.558 -0.107 -0.329 0.996 -2.003 -0.084 RESID 43 (L): 0.399 ----- -0.397 -0.762 2.720 -0.035 RESID 44 (I): -0.449 0.107 1.644 -0.305 2.246 0.118 RESID 45 (F): -2.159 0.002 -0.152 0.793 0.654 0.196 RESID 46 (A): 2.921 0.074 -0.450 0.119 0.120 0.222 RESID 47 (G): -1.447 ----- -0.233 0.600 ----- -0.234 RESID 48 (K): 0.296 0.019 -0.134 -0.416 -0.440 0.025 RESID 49 (Q): -3.024 0.181 0.193 0.161 -0.364 0.026 RESID 50 (L): -3.140 -0.213 0.587 0.127 -0.511 0.142 RESID 51 (E): -0.103 -0.076 -1.137 0.987 -0.645 -0.168 RESID 52 (D): -7.400 -0.137 -0.488 0.359 0.732 -0.625 RESID 53 (G): -0.677 ----- 0.503 -0.046 ----- 0.709 RESID 54 (R): -0.659 -0.025 -0.175 1.529 0.359 0.102 RESID 55 (T): -3.082 0.441 0.130 -0.888 1.364 0.059 RESID 56 (L): -4.434 0.133 1.826 -0.029 -0.869 -0.822 RESID 57 (S): -0.533 0.233 1.126 -0.431 -0.023 -0.030 RESID 58 (D): 1.569 -0.061 0.597 0.685 -0.339 -0.323 RESID 59 (Y): -0.727 0.171 -0.094 0.830 1.603 0.167 RESID 60 (N): 0.976 0.071 -0.083 0.020 0.807 0.453 RESID 61 (I): -1.309 -0.331 -0.684 0.697 -1.413 -0.626 RESID 62 (Q): -0.181 -0.295 -0.040 0.992 0.199 -0.416 RESID 63 (K): -1.018 -0.238 -1.132 0.094 0.483 -0.145 RESID 64 (E): -4.966 -0.624 -1.096 0.530 -1.744 0.540 RESID 65 (S): -1.640 0.041 -1.855 0.844 0.633 -0.002 RESID 66 (T): -2.597 0.121 -0.297 0.713 -0.195 0.218 RESID 67 (L): -1.145 0.301 -0.088 -0.510 0.832 0.313 RESID 68 (H): -0.860 -0.137 -0.934 -0.107 -1.905 0.504 RESID 69 (L): -2.489 0.177 0.713 0.275 0.562 -0.712 RESID 70 (V): 3.404 -0.348 0.432 0.997 -0.594 0.243 RESID 71 (L): -1.407 0.082 0.015 0.432 -0.906 -0.274 RESID 72 (R): 0.268 -0.033 -2.274 -0.265 3.521 -0.210 DATA CS_STAT_INFO N RMS: 2.472 ppm Count: 68 Average Difference: 0.960 +/- 2.295 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 74 Average Difference: -0.020 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.831 ppm Count: 71 Average Difference: -0.107 +/- 0.830 ppm DATA CS_STAT_INFO CA RMS: 0.803 ppm Count: 71 Average Difference: -0.096 +/- 0.803 ppm DATA CS_STAT_INFO CB RMS: 1.194 ppm Count: 67 Average Difference: -0.112 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 68 Average Difference: 0.001 +/- 0.445 ppm ############################################################################ For conformer 243: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.285 2.935 RESID 2 (Q): HA 5.249 5.249 5.249 -0.000 RESID 2 (Q): C 175.920 175.920 175.284 0.636 RESID 2 (Q): CA 55.080 55.080 54.754 0.326 RESID 2 (Q): CB 30.760 30.760 30.174 0.587 RESID 2 (Q): H 8.900 8.900 8.346 0.554 RESID 3 (I): N 115.340 115.340 115.959 -0.619 RESID 3 (I): HA 4.213 4.213 4.275 -0.062 RESID 3 (I): C 172.450 172.450 173.583 -1.133 RESID 3 (I): CA 59.570 59.570 58.328 1.242 RESID 3 (I): CB 42.210 42.210 41.577 0.633 RESID 3 (I): H 8.320 8.320 8.847 -0.527 RESID 4 (F): N 118.110 118.110 119.032 -0.922 RESID 4 (F): HA 5.630 5.630 5.473 0.157 RESID 4 (F): C 175.320 175.320 174.924 0.396 RESID 4 (F): CA 55.210 55.210 55.276 -0.066 RESID 4 (F): CB 41.480 41.480 42.046 -0.566 RESID 4 (F): H 8.610 8.610 8.117 0.493 RESID 5 (V): N 121.000 121.000 122.587 -1.587 RESID 5 (V): HA 4.725 4.725 4.370 0.355 RESID 5 (V): C 174.870 174.870 174.677 0.193 RESID 5 (V): CA 60.620 60.620 61.264 -0.644 RESID 5 (V): CB 34.230 34.230 34.616 -0.386 RESID 5 (V): H 9.300 9.300 9.342 -0.042 RESID 6 (K): N 127.520 127.520 130.213 -2.693 RESID 6 (K): HA 5.367 5.367 5.097 0.270 RESID 6 (K): C 177.140 177.140 176.114 1.026 RESID 6 (K): CA 54.520 54.520 55.104 -0.584 RESID 6 (K): CB 35.050 35.050 33.657 1.393 RESID 6 (K): H 8.820 8.820 8.537 0.283 RESID 7 (T): N 115.400 115.400 118.780 -3.380 RESID 7 (T): HA 4.970 4.970 4.752 0.218 RESID 7 (T): C 176.910 176.910 176.189 0.721 RESID 7 (T): CA 60.470 60.470 59.102 1.368 RESID 7 (T): CB 70.630 70.630 71.325 -0.695 RESID 7 (T): H 8.730 8.730 8.754 -0.024 RESID 8 (L): N 121.330 121.330 121.993 -0.663 RESID 8 (L): HA 4.310 4.310 4.043 0.267 RESID 8 (L): C 178.800 178.800 178.620 0.180 RESID 8 (L): CA 57.580 57.580 57.911 -0.331 RESID 8 (L): CB 41.970 41.970 41.378 0.592 RESID 8 (L): H 9.100 9.100 8.851 0.249 RESID 9 (T): N 105.590 105.590 107.296 -1.706 RESID 9 (T): HA 4.428 4.428 4.214 0.214 RESID 9 (T): C 175.520 175.520 175.758 -0.238 RESID 9 (T): CA 61.400 61.400 62.623 -1.223 RESID 9 (T): CB 69.140 69.140 68.251 0.889 RESID 9 (T): H 7.630 7.630 7.875 -0.245 RESID 10 (G): N 108.890 108.890 111.132 -2.242 RESID 10 (G): C 174.070 174.070 173.581 0.489 RESID 10 (G): CA 45.460 45.460 44.921 0.539 RESID 10 (G): H 7.810 7.810 8.366 -0.556 RESID 11 (K): N 121.600 121.600 121.767 -0.167 RESID 11 (K): HA 4.361 4.361 4.606 -0.245 RESID 11 (K): C 175.940 175.940 175.089 0.851 RESID 11 (K): CA 56.280 56.280 55.572 0.708 RESID 11 (K): CB 33.200 33.200 33.440 -0.239 RESID 11 (K): H 7.280 7.280 7.651 -0.371 RESID 12 (T): N 120.440 120.440 117.229 3.211 RESID 12 (T): HA 5.046 5.046 4.973 0.073 RESID 12 (T): C 174.320 174.320 174.320 0.000 RESID 12 (T): CA 62.390 62.390 62.029 0.361 RESID 12 (T): CB 69.910 69.910 69.732 0.178 RESID 12 (T): H 8.650 8.650 8.209 0.441 RESID 13 (I): N 127.110 127.110 122.587 4.523 RESID 13 (I): HA 4.544 4.544 4.720 -0.176 RESID 13 (I): C 175.220 175.220 174.566 0.654 RESID 13 (I): CA 59.980 59.980 58.956 1.024 RESID 13 (I): CB 40.950 40.950 41.536 -0.586 RESID 13 (I): H 9.450 9.450 9.039 0.411 RESID 14 (T): N 121.520 121.520 123.779 -2.259 RESID 14 (T): HA 4.964 4.964 5.097 -0.133 RESID 14 (T): C 173.790 173.790 174.052 -0.262 RESID 14 (T): CA 61.940 61.940 62.486 -0.546 RESID 14 (T): CB 69.650 69.650 69.645 0.005 RESID 14 (T): H 8.710 8.710 8.508 0.202 RESID 15 (L): N 124.800 124.800 126.480 -1.680 RESID 15 (L): HA 4.780 4.780 4.783 -0.003 RESID 15 (L): C 174.670 174.670 175.449 -0.779 RESID 15 (L): CA 52.830 52.830 53.133 -0.303 RESID 15 (L): CB 47.070 47.070 45.766 1.304 RESID 15 (L): H 8.710 8.710 8.653 0.057 RESID 16 (E): N 122.160 122.160 120.823 1.337 RESID 16 (E): HA 4.917 4.917 5.407 -0.490 RESID 16 (E): C 175.860 175.860 175.997 -0.137 RESID 16 (E): CA 54.820 54.820 55.195 -0.375 RESID 16 (E): CB 29.450 29.450 30.811 -1.361 RESID 16 (E): H 8.140 8.140 8.627 -0.487 RESID 17 (V): N 117.210 117.210 118.316 -1.106 RESID 17 (V): HA 4.714 4.714 4.957 -0.243 RESID 17 (V): C 174.160 174.160 174.855 -0.695 RESID 17 (V): CA 58.430 58.430 58.900 -0.470 RESID 17 (V): CB 36.400 36.400 35.613 0.787 RESID 17 (V): H 8.900 8.900 8.832 0.068 RESID 18 (E): N 118.990 118.990 122.192 -3.202 RESID 18 (E): HA 5.079 5.079 4.689 0.390 RESID 18 (E): C 176.160 176.160 175.476 0.684 RESID 18 (E): CA 52.720 52.720 52.923 -0.203 RESID 18 (E): CB 30.310 30.310 30.224 0.086 RESID 18 (E): H 8.640 8.640 8.492 0.148 RESID 19 (P): HA 4.141 4.141 4.409 -0.268 RESID 19 (P): C 175.310 175.310 177.600 -2.290 RESID 19 (P): CA 65.470 65.470 64.945 0.525 RESID 19 (P): CB 31.950 31.950 32.041 -0.091 RESID 20 (S): N 103.400 103.400 114.060 -10.660 RESID 20 (S): HA 4.370 4.370 4.399 -0.029 RESID 20 (S): C 174.660 174.660 174.188 0.472 RESID 20 (S): CA 57.400 57.400 59.147 -1.747 RESID 20 (S): CB 63.370 63.370 62.971 0.399 RESID 20 (S): H 7.040 7.040 8.372 -1.332 RESID 21 (D): N 123.480 123.480 123.213 0.267 RESID 21 (D): HA 4.695 4.695 4.556 0.139 RESID 21 (D): C 176.360 176.360 175.893 0.467 RESID 21 (D): CA 55.700 55.700 55.663 0.037 RESID 21 (D): CB 40.800 40.800 41.339 -0.539 RESID 21 (D): H 8.030 8.030 7.510 0.520 RESID 22 (T): N 108.800 108.800 113.592 -4.792 RESID 22 (T): HA 4.920 4.920 4.699 0.221 RESID 22 (T): C 176.750 176.750 176.191 0.559 RESID 22 (T): CA 59.690 59.690 61.382 -1.692 RESID 22 (T): CB 71.200 71.200 70.395 0.805 RESID 22 (T): H 7.900 7.900 8.430 -0.530 RESID 23 (I): N 121.190 121.190 122.748 -1.558 RESID 23 (I): HA 3.657 3.657 3.711 -0.054 RESID 23 (I): C 179.040 179.040 177.730 1.310 RESID 23 (I): CA 62.260 62.260 63.139 -0.879 RESID 23 (I): CB 34.350 34.350 36.411 -2.061 RESID 23 (I): H 8.560 8.560 8.639 -0.079 RESID 24 (E): N 120.830 120.830 120.483 0.347 RESID 24 (E): HA 3.917 3.917 3.872 0.045 RESID 24 (E): C 178.640 178.640 178.399 0.241 RESID 24 (E): CA 60.220 60.220 60.129 0.091 RESID 24 (E): CB 28.280 28.280 29.374 -1.094 RESID 24 (E): H 9.760 9.760 7.909 1.851 RESID 25 (N): N 120.570 120.570 117.657 2.913 RESID 25 (N): HA 4.525 4.525 4.427 0.098 RESID 25 (N): C 178.380 178.380 178.037 0.343 RESID 25 (N): CA 56.060 56.060 55.910 0.151 RESID 25 (N): CB 38.450 38.450 38.410 0.040 RESID 25 (N): H 7.920 7.920 7.717 0.203 RESID 26 (V): N 121.710 121.710 120.059 1.651 RESID 26 (V): HA 3.397 3.397 3.663 -0.266 RESID 26 (V): C 177.950 177.950 177.370 0.580 RESID 26 (V): CA 67.660 67.660 66.262 1.398 RESID 26 (V): CB 30.840 30.840 31.500 -0.660 RESID 26 (V): H 8.070 8.070 7.495 0.575 RESID 27 (K): N 118.860 118.860 120.147 -1.287 RESID 27 (K): HA 4.580 4.580 4.267 0.313 RESID 27 (K): C 180.550 180.550 178.833 1.717 RESID 27 (K): CA 59.250 59.250 59.266 -0.015 RESID 27 (K): CB 33.730 33.730 32.203 1.527 RESID 27 (K): H 8.560 8.560 8.138 0.422 RESID 28 (A): N 123.440 123.440 122.451 0.989 RESID 28 (A): HA 4.160 4.160 4.204 -0.044 RESID 28 (A): C 180.300 180.300 178.976 1.324 RESID 28 (A): CA 55.370 55.370 55.036 0.334 RESID 28 (A): CB 17.710 17.710 18.751 -1.041 RESID 28 (A): H 8.060 8.060 8.075 -0.015 RESID 29 (K): N 119.940 119.940 118.370 1.570 RESID 29 (K): HA 4.207 4.207 4.058 0.149 RESID 29 (K): C 180.320 180.320 178.343 1.977 RESID 29 (K): CA 59.650 59.650 58.973 0.677 RESID 29 (K): CB 33.290 33.290 32.267 1.023 RESID 29 (K): H 7.850 7.850 7.316 0.534 RESID 30 (I): N 121.080 121.080 119.593 1.487 RESID 30 (I): HA 3.507 3.507 3.687 -0.180 RESID 30 (I): C 178.310 178.310 177.052 1.258 RESID 30 (I): CA 66.150 66.150 64.797 1.353 RESID 30 (I): CB 36.800 36.800 38.196 -1.396 RESID 30 (I): H 8.280 8.280 7.890 0.390 RESID 31 (Q): N 123.490 123.490 120.781 2.709 RESID 31 (Q): HA 3.829 3.829 3.853 -0.024 RESID 31 (Q): C 178.890 178.890 178.225 0.665 RESID 31 (Q): CA 60.000 60.000 59.411 0.589 RESID 31 (Q): CB 27.720 27.720 28.412 -0.692 RESID 31 (Q): H 8.580 8.580 7.879 0.701 RESID 32 (D): N 119.360 119.360 117.554 1.806 RESID 32 (D): HA 4.354 4.354 4.480 -0.126 RESID 32 (D): C 177.250 177.250 177.174 0.076 RESID 32 (D): CA 57.190 57.190 56.089 1.101 RESID 32 (D): CB 40.580 40.580 40.639 -0.059 RESID 32 (D): H 8.010 8.010 7.860 0.150 RESID 33 (K): N 115.130 115.130 116.914 -1.784 RESID 33 (K): HA 4.337 4.337 4.486 -0.149 RESID 33 (K): C 177.870 177.870 177.699 0.171 RESID 33 (K): CA 58.050 58.050 57.487 0.563 RESID 33 (K): CB 34.170 34.170 34.425 -0.255 RESID 33 (K): H 7.430 7.430 7.539 -0.109 RESID 34 (E): N 113.870 113.870 116.207 -2.337 RESID 34 (E): HA 4.625 4.625 4.436 0.189 RESID 34 (E): C 177.840 177.840 177.442 0.398 RESID 34 (E): CA 55.170 55.170 56.398 -1.228 RESID 34 (E): CB 32.660 32.660 31.849 0.811 RESID 34 (E): H 8.740 8.740 8.269 0.471 RESID 35 (G): N 108.650 108.650 109.863 -1.213 RESID 35 (G): C 173.960 173.960 174.177 -0.217 RESID 35 (G): CA 46.080 46.080 45.433 0.647 RESID 35 (G): H 8.530 8.530 8.459 0.071 RESID 36 (I): N 119.880 119.880 117.516 2.364 RESID 36 (I): HA 4.445 4.445 4.585 -0.140 RESID 36 (I): C 173.590 173.590 174.021 -0.431 RESID 36 (I): CA 57.750 57.750 57.499 0.251 RESID 36 (I): CB 40.580 40.580 38.735 1.845 RESID 36 (I): H 6.150 6.150 7.523 -1.373 RESID 37 (P): HA 4.634 4.634 4.604 0.030 RESID 37 (P): C 176.940 176.940 176.189 0.751 RESID 37 (P): CA 61.660 61.660 61.584 0.076 RESID 37 (P): CB 31.850 31.850 30.879 0.971 RESID 38 (P): HA 4.117 4.117 4.073 0.044 RESID 38 (P): C 178.320 178.320 178.701 -0.381 RESID 38 (P): CA 66.260 66.260 66.087 0.173 RESID 38 (P): CB 32.890 32.890 31.872 1.018 RESID 39 (D): N 113.380 113.380 114.604 -1.224 RESID 39 (D): HA 4.430 4.430 4.369 0.061 RESID 39 (D): C 177.090 177.090 176.803 0.287 RESID 39 (D): CA 55.640 55.640 56.169 -0.529 RESID 39 (D): CB 39.540 39.540 40.352 -0.812 RESID 39 (D): H 8.550 8.550 8.507 0.043 RESID 40 (Q): N 116.780 116.780 115.503 1.277 RESID 40 (Q): HA 4.464 4.464 4.394 0.070 RESID 40 (Q): C 175.380 175.380 175.772 -0.392 RESID 40 (Q): CA 55.640 55.640 54.981 0.659 RESID 40 (Q): CB 30.140 30.140 28.980 1.160 RESID 40 (Q): H 7.820 7.820 7.664 0.156 RESID 41 (Q): N 117.720 117.720 119.440 -1.720 RESID 41 (Q): HA 4.244 4.244 4.539 -0.295 RESID 41 (Q): C 176.300 176.300 175.313 0.987 RESID 41 (Q): CA 56.470 56.470 55.521 0.949 RESID 41 (Q): CB 31.650 31.650 30.102 1.548 RESID 41 (Q): H 7.480 7.480 7.540 -0.060 RESID 42 (R): N 122.680 122.680 124.287 -1.607 RESID 42 (R): HA 4.500 4.500 4.608 -0.108 RESID 42 (R): C 174.050 174.050 174.633 -0.583 RESID 42 (R): CA 55.050 55.050 54.795 0.255 RESID 42 (R): CB 31.750 31.750 33.030 -1.280 RESID 42 (R): H 8.530 8.530 9.017 -0.487 RESID 43 (L): N 124.040 124.040 124.130 -0.090 RESID 43 (L): C 175.290 175.290 175.488 -0.198 RESID 43 (L): CA 52.980 52.980 53.460 -0.480 RESID 43 (L): CB 45.790 45.790 45.019 0.771 RESID 43 (L): H 8.820 8.820 8.735 0.085 RESID 44 (I): N 121.920 121.920 120.983 0.937 RESID 44 (I): HA 4.992 4.992 5.437 -0.445 RESID 44 (I): C 176.060 176.060 174.656 1.404 RESID 44 (I): CA 58.980 58.980 58.455 0.525 RESID 44 (I): CB 41.420 41.420 40.540 0.880 RESID 44 (I): H 9.030 9.030 8.754 0.276 RESID 45 (F): N 125.390 125.390 126.282 -0.892 RESID 45 (F): HA 5.045 5.045 4.905 0.140 RESID 45 (F): C 174.470 174.470 174.144 0.326 RESID 45 (F): CA 57.020 57.020 57.408 -0.388 RESID 45 (F): CB 43.760 43.760 42.885 0.875 RESID 45 (F): H 8.830 8.830 8.958 -0.128 RESID 46 (A): N 132.200 132.200 129.294 2.906 RESID 46 (A): HA 3.690 3.690 3.674 0.016 RESID 46 (A): C 177.290 177.290 177.732 -0.442 RESID 46 (A): CA 52.540 52.540 52.651 -0.111 RESID 46 (A): CB 16.570 16.570 16.733 -0.163 RESID 46 (A): H 8.810 8.810 8.806 0.004 RESID 47 (G): N 102.340 102.340 104.168 -1.828 RESID 47 (G): C 173.810 173.810 174.422 -0.612 RESID 47 (G): CA 45.350 45.350 44.855 0.495 RESID 47 (G): H 8.130 8.130 8.398 -0.268 RESID 48 (K): N 121.570 121.570 122.472 -0.902 RESID 48 (K): HA 4.622 4.622 4.573 0.049 RESID 48 (K): C 174.700 174.700 175.277 -0.577 RESID 48 (K): CA 54.550 54.550 55.420 -0.870 RESID 48 (K): CB 34.530 34.530 34.228 0.302 RESID 48 (K): H 7.980 7.980 7.773 0.207 RESID 49 (Q): N 122.410 122.410 124.700 -2.290 RESID 49 (Q): HA 4.560 4.560 4.719 -0.159 RESID 49 (Q): C 175.670 175.670 175.157 0.513 RESID 49 (Q): CA 55.740 55.740 55.843 -0.103 RESID 49 (Q): CB 29.000 29.000 29.927 -0.927 RESID 49 (Q): H 8.600 8.600 8.667 -0.067 RESID 50 (L): N 125.520 125.520 127.803 -2.283 RESID 50 (L): HA 4.090 4.090 4.082 0.008 RESID 50 (L): C 176.660 176.660 175.863 0.797 RESID 50 (L): CA 54.240 54.240 53.647 0.593 RESID 50 (L): CB 41.570 41.570 41.176 0.394 RESID 50 (L): H 8.530 8.530 8.489 0.041 RESID 51 (E): N 122.940 122.940 124.779 -1.839 RESID 51 (E): HA 4.488 4.488 4.499 -0.011 RESID 51 (E): C 175.870 175.870 176.664 -0.794 RESID 51 (E): CA 55.960 55.960 55.469 0.490 RESID 51 (E): CB 31.570 31.570 31.346 0.224 RESID 51 (E): H 8.400 8.400 8.912 -0.512 RESID 52 (D): N 120.030 120.030 122.251 -2.221 RESID 52 (D): HA 4.359 4.359 4.521 -0.162 RESID 52 (D): C 177.330 177.330 177.662 -0.332 RESID 52 (D): CA 56.960 56.960 56.895 0.065 RESID 52 (D): CB 40.850 40.850 40.788 0.062 RESID 52 (D): H 8.160 8.160 8.782 -0.622 RESID 53 (G): N 106.660 106.660 105.362 1.298 RESID 53 (G): C 174.870 174.870 174.363 0.507 RESID 53 (G): CA 45.170 45.170 44.866 0.304 RESID 53 (G): H 9.390 9.390 8.568 0.822 RESID 54 (R): N 119.050 119.050 120.593 -1.543 RESID 54 (R): HA 4.695 4.695 4.809 -0.114 RESID 54 (R): C 175.350 175.350 175.332 0.018 RESID 54 (R): CA 54.390 54.390 54.229 0.161 RESID 54 (R): CB 32.650 32.650 32.915 -0.265 RESID 54 (R): H 7.460 7.460 7.415 0.045 RESID 55 (T): N 108.400 108.400 112.353 -3.953 RESID 55 (T): HA 5.240 5.240 5.157 0.083 RESID 55 (T): C 176.560 176.560 176.419 0.141 RESID 55 (T): CA 59.690 59.690 59.912 -0.222 RESID 55 (T): CB 72.260 72.260 71.046 1.214 RESID 55 (T): H 8.730 8.730 9.036 -0.306 RESID 56 (L): N 117.920 117.920 123.010 -5.090 RESID 56 (L): HA 4.060 4.060 3.791 0.269 RESID 56 (L): C 180.810 180.810 178.951 1.859 RESID 56 (L): CA 58.710 58.710 58.710 -0.000 RESID 56 (L): CB 40.370 40.370 41.297 -0.927 RESID 56 (L): H 8.140 8.140 8.424 -0.284 RESID 57 (S): N 113.330 113.330 114.626 -1.296 RESID 57 (S): HA 4.370 4.370 4.180 0.190 RESID 57 (S): C 178.310 178.310 176.996 1.314 RESID 57 (S): CA 61.080 61.080 62.088 -1.008 RESID 57 (S): CB 62.530 62.530 62.693 -0.163 RESID 57 (S): H 8.470 8.470 8.178 0.292 RESID 58 (D): N 124.190 124.190 122.780 1.410 RESID 58 (D): HA 4.296 4.296 4.312 -0.016 RESID 58 (D): C 177.400 177.400 177.359 0.041 RESID 58 (D): CA 57.180 57.180 56.828 0.352 RESID 58 (D): CB 40.100 40.100 40.460 -0.360 RESID 58 (D): H 7.930 7.930 7.770 0.160 RESID 59 (Y): N 115.510 115.510 115.284 0.226 RESID 59 (Y): HA 4.670 4.670 4.589 0.081 RESID 59 (Y): C 174.700 174.700 175.297 -0.597 RESID 59 (Y): CA 58.250 58.250 58.089 0.161 RESID 59 (Y): CB 40.070 40.070 38.758 1.312 RESID 59 (Y): H 7.250 7.250 7.444 -0.194 RESID 60 (N): N 115.900 115.900 117.415 -1.515 RESID 60 (N): HA 4.355 4.355 4.459 -0.104 RESID 60 (N): C 174.340 174.340 174.115 0.225 RESID 60 (N): CA 54.120 54.120 54.106 0.014 RESID 60 (N): CB 37.410 37.410 37.603 -0.193 RESID 60 (N): H 8.150 8.150 8.018 0.132 RESID 61 (I): N 118.600 118.600 120.401 -1.801 RESID 61 (I): HA 3.393 3.393 3.989 -0.596 RESID 61 (I): C 174.610 174.610 175.266 -0.656 RESID 61 (I): CA 62.420 62.420 61.513 0.907 RESID 61 (I): CB 36.740 36.740 37.734 -0.994 RESID 61 (I): H 7.250 7.250 8.013 -0.763 RESID 62 (Q): N 124.740 124.740 126.744 -2.004 RESID 62 (Q): HA 4.506 4.506 4.632 -0.126 RESID 62 (Q): C 175.970 175.970 176.042 -0.072 RESID 62 (Q): CA 53.660 53.660 54.511 -0.852 RESID 62 (Q): CB 31.650 31.650 30.047 1.603 RESID 62 (Q): H 7.610 7.610 8.118 -0.508 RESID 63 (K): N 120.300 120.300 121.110 -0.810 RESID 63 (K): HA 4.001 4.001 4.066 -0.065 RESID 63 (K): C 175.810 175.810 176.944 -1.134 RESID 63 (K): CA 57.790 57.790 56.928 0.862 RESID 63 (K): CB 32.650 32.650 31.968 0.682 RESID 63 (K): H 8.490 8.490 8.432 0.058 RESID 64 (E): N 113.950 113.950 115.407 -1.457 RESID 64 (E): HA 3.465 3.465 3.443 0.022 RESID 64 (E): C 175.250 175.250 175.781 -0.531 RESID 64 (E): CA 57.890 57.890 58.245 -0.355 RESID 64 (E): CB 25.900 25.900 28.774 -2.874 RESID 64 (E): H 9.280 9.280 8.868 0.412 RESID 65 (S): N 114.730 114.730 115.743 -1.013 RESID 65 (S): HA 4.640 4.640 4.461 0.179 RESID 65 (S): C 172.160 172.160 173.794 -1.634 RESID 65 (S): CA 60.890 60.890 60.795 0.095 RESID 65 (S): CB 64.910 64.910 63.792 1.118 RESID 65 (S): H 7.670 7.670 7.487 0.183 RESID 66 (T): N 117.110 117.110 118.830 -1.720 RESID 66 (T): HA 5.270 5.270 5.178 0.092 RESID 66 (T): C 173.950 173.950 174.310 -0.360 RESID 66 (T): CA 62.340 62.340 61.649 0.691 RESID 66 (T): CB 70.080 70.080 69.857 0.223 RESID 66 (T): H 8.730 8.730 8.309 0.421 RESID 67 (L): N 127.110 127.110 127.604 -0.494 RESID 67 (L): HA 5.060 5.060 4.749 0.311 RESID 67 (L): C 175.770 175.770 176.252 -0.482 RESID 67 (L): CA 53.900 53.900 54.572 -0.672 RESID 67 (L): CB 44.260 44.260 43.170 1.090 RESID 67 (L): H 9.410 9.410 9.039 0.371 RESID 68 (H): N 118.380 118.380 120.085 -1.705 RESID 68 (H): HA 5.240 5.240 4.897 0.343 RESID 68 (H): C 173.150 173.150 173.545 -0.395 RESID 68 (H): CA 55.000 55.000 54.602 0.398 RESID 68 (H): CB 30.530 30.530 32.564 -2.034 RESID 68 (H): H 9.230 9.230 8.497 0.733 RESID 69 (L): N 124.460 124.460 130.064 -5.604 RESID 69 (L): HA 5.190 5.190 5.025 0.165 RESID 69 (L): C 175.270 175.270 174.233 1.037 RESID 69 (L): CA 53.890 53.890 53.779 0.111 RESID 69 (L): CB 44.380 44.380 43.561 0.819 RESID 69 (L): H 8.340 8.340 7.951 0.389 RESID 70 (V): N 126.940 126.940 122.310 4.630 RESID 70 (V): HA 4.350 4.350 4.516 -0.166 RESID 70 (V): C 174.000 174.000 173.630 0.370 RESID 70 (V): CA 60.800 60.800 58.930 1.870 RESID 70 (V): CB 34.910 34.910 35.392 -0.481 RESID 70 (V): H 9.200 9.200 8.830 0.370 RESID 71 (L): N 123.130 123.130 121.933 1.197 RESID 71 (L): HA 5.060 5.060 5.020 0.040 RESID 71 (L): C 177.830 177.830 176.705 1.125 RESID 71 (L): CA 53.940 53.940 52.795 1.145 RESID 71 (L): CB 42.850 42.850 44.037 -1.187 RESID 71 (L): H 8.120 8.120 8.377 -0.257 RESID 72 (R): N 123.490 123.490 121.289 2.201 RESID 72 (R): HA 4.301 4.301 4.234 0.067 RESID 72 (R): C 175.350 175.350 175.507 -0.157 RESID 72 (R): CA 55.610 55.610 56.065 -0.455 RESID 72 (R): CB 31.350 31.350 30.981 0.369 RESID 72 (R): H 8.580 8.580 8.075 0.505 N HA C CA CB H RESID 3 (I): -0.619 -0.062 -1.133 1.242 0.633 -0.527 RESID 4 (F): -0.922 0.157 0.396 -0.066 -0.566 0.493 RESID 5 (V): -1.587 0.355 0.193 -0.644 -0.386 -0.042 RESID 6 (K): -2.693 0.270 1.026 -0.584 1.393 0.283 RESID 7 (T): -3.380 0.218 0.721 1.368 -0.695 -0.024 RESID 8 (L): -0.663 0.267 0.180 -0.331 0.592 0.249 RESID 9 (T): -1.706 0.214 -0.238 -1.223 0.889 -0.245 RESID 10 (G): -2.242 ----- 0.489 0.539 ----- -0.556 RESID 11 (K): -0.167 -0.245 0.851 0.708 -0.239 -0.371 RESID 12 (T): 3.211 0.073 0.000 0.361 0.178 0.441 RESID 13 (I): 4.523 -0.176 0.654 1.024 -0.586 0.411 RESID 14 (T): -2.259 -0.133 -0.262 -0.546 0.005 0.202 RESID 15 (L): -1.680 -0.003 -0.779 -0.303 1.304 0.057 RESID 16 (E): 1.337 -0.490 -0.137 -0.375 -1.361 -0.487 RESID 17 (V): -1.106 -0.243 -0.695 -0.470 0.787 0.068 RESID 18 (E): -3.202 0.390 0.684 -0.203 0.086 0.148 RESID 19 (P): ----- -0.268 -2.290 0.525 -0.091 ----- RESID 20 (S): -10.660 -0.029 0.472 -1.747 0.399 -1.332 RESID 21 (D): 0.267 0.139 0.467 0.037 -0.539 0.520 RESID 22 (T): -4.792 0.221 0.559 -1.692 0.805 -0.530 RESID 23 (I): -1.558 -0.054 1.310 -0.879 -2.061 -0.079 RESID 24 (E): 0.347 0.045 0.241 0.091 -1.094 1.851 RESID 25 (N): 2.913 0.098 0.343 0.151 0.040 0.203 RESID 26 (V): 1.651 -0.266 0.580 1.398 -0.660 0.575 RESID 27 (K): -1.287 0.313 1.717 -0.015 1.527 0.422 RESID 28 (A): 0.989 -0.044 1.324 0.334 -1.041 -0.015 RESID 29 (K): 1.570 0.149 1.977 0.677 1.023 0.534 RESID 30 (I): 1.487 -0.180 1.258 1.353 -1.396 0.390 RESID 31 (Q): 2.709 -0.024 0.665 0.589 -0.692 0.701 RESID 32 (D): 1.806 -0.126 0.076 1.101 -0.059 0.150 RESID 33 (K): -1.784 -0.149 0.171 0.563 -0.255 -0.109 RESID 34 (E): -2.337 0.189 0.398 -1.228 0.811 0.471 RESID 35 (G): -1.213 ----- -0.217 0.647 ----- 0.071 RESID 36 (I): 2.364 -0.140 -0.431 0.251 1.845 -1.373 RESID 37 (P): ----- 0.030 0.751 0.076 0.971 ----- RESID 38 (P): ----- 0.044 -0.381 0.173 1.018 ----- RESID 39 (D): -1.224 0.061 0.287 -0.529 -0.812 0.043 RESID 40 (Q): 1.277 0.070 -0.392 0.659 1.160 0.156 RESID 41 (Q): -1.720 -0.295 0.987 0.949 1.548 -0.060 RESID 42 (R): -1.607 -0.108 -0.583 0.255 -1.280 -0.487 RESID 43 (L): -0.090 ----- -0.198 -0.480 0.771 0.085 RESID 44 (I): 0.937 -0.445 1.404 0.525 0.880 0.276 RESID 45 (F): -0.892 0.140 0.326 -0.388 0.875 -0.128 RESID 46 (A): 2.906 0.016 -0.442 -0.111 -0.163 0.004 RESID 47 (G): -1.828 ----- -0.612 0.495 ----- -0.268 RESID 48 (K): -0.902 0.049 -0.577 -0.870 0.302 0.207 RESID 49 (Q): -2.290 -0.159 0.513 -0.103 -0.927 -0.067 RESID 50 (L): -2.283 0.008 0.797 0.593 0.394 0.041 RESID 51 (E): -1.839 -0.011 -0.794 0.490 0.224 -0.512 RESID 52 (D): -2.221 -0.162 -0.332 0.065 0.062 -0.622 RESID 53 (G): 1.298 ----- 0.507 0.304 ----- 0.822 RESID 54 (R): -1.543 -0.114 0.018 0.161 -0.265 0.045 RESID 55 (T): -3.953 0.083 0.141 -0.222 1.214 -0.306 RESID 56 (L): -5.090 0.269 1.859 -0.000 -0.927 -0.284 RESID 57 (S): -1.296 0.190 1.314 -1.008 -0.163 0.292 RESID 58 (D): 1.410 -0.016 0.041 0.352 -0.360 0.160 RESID 59 (Y): 0.226 0.081 -0.597 0.161 1.312 -0.194 RESID 60 (N): -1.515 -0.104 0.225 0.014 -0.193 0.132 RESID 61 (I): -1.801 -0.596 -0.656 0.907 -0.994 -0.763 RESID 62 (Q): -2.004 -0.126 -0.072 -0.852 1.603 -0.508 RESID 63 (K): -0.810 -0.065 -1.134 0.862 0.682 0.058 RESID 64 (E): -1.457 0.022 -0.531 -0.355 -2.874 0.412 RESID 65 (S): -1.013 0.179 -1.634 0.095 1.118 0.183 RESID 66 (T): -1.720 0.092 -0.360 0.691 0.223 0.421 RESID 67 (L): -0.494 0.311 -0.482 -0.672 1.090 0.371 RESID 68 (H): -1.705 0.343 -0.395 0.398 -2.034 0.733 RESID 69 (L): -5.604 0.165 1.037 0.111 0.819 0.389 RESID 70 (V): 4.630 -0.166 0.370 1.870 -0.481 0.370 RESID 71 (L): 1.197 0.040 1.125 1.145 -1.187 -0.257 RESID 72 (R): 2.201 0.067 -0.157 -0.455 0.369 0.505 DATA CS_STAT_INFO N RMS: 2.558 ppm Count: 68 Average Difference: 0.714 +/- 2.475 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 74 Average Difference: -0.036 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.808 ppm Count: 71 Average Difference: -0.177 +/- 0.794 ppm DATA CS_STAT_INFO CA RMS: 0.729 ppm Count: 71 Average Difference: -0.117 +/- 0.725 ppm DATA CS_STAT_INFO CB RMS: 0.980 ppm Count: 67 Average Difference: -0.077 +/- 0.985 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 68 Average Difference: -0.064 +/- 0.487 ppm ############################################################################ For conformer 244: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.547 0.673 RESID 2 (Q): HA 5.249 5.249 4.955 0.294 RESID 2 (Q): C 175.920 175.920 174.940 0.980 RESID 2 (Q): CA 55.080 55.080 55.048 0.032 RESID 2 (Q): CB 30.760 30.760 30.137 0.624 RESID 2 (Q): H 8.900 8.900 8.470 0.430 RESID 3 (I): N 115.340 115.340 117.273 -1.933 RESID 3 (I): HA 4.213 4.213 4.518 -0.305 RESID 3 (I): C 172.450 172.450 173.349 -0.899 RESID 3 (I): CA 59.570 59.570 59.302 0.268 RESID 3 (I): CB 42.210 42.210 42.087 0.123 RESID 3 (I): H 8.320 8.320 8.364 -0.044 RESID 4 (F): N 118.110 118.110 118.250 -0.140 RESID 4 (F): HA 5.630 5.630 5.681 -0.051 RESID 4 (F): C 175.320 175.320 175.151 0.169 RESID 4 (F): CA 55.210 55.210 55.508 -0.298 RESID 4 (F): CB 41.480 41.480 42.389 -0.909 RESID 4 (F): H 8.610 8.610 8.472 0.138 RESID 5 (V): N 121.000 121.000 121.794 -0.794 RESID 5 (V): HA 4.725 4.725 4.948 -0.223 RESID 5 (V): C 174.870 174.870 175.385 -0.515 RESID 5 (V): CA 60.620 60.620 61.385 -0.765 RESID 5 (V): CB 34.230 34.230 33.301 0.929 RESID 5 (V): H 9.300 9.300 9.401 -0.101 RESID 6 (K): N 127.520 127.520 128.411 -0.891 RESID 6 (K): HA 5.367 5.367 5.232 0.135 RESID 6 (K): C 177.140 177.140 176.650 0.490 RESID 6 (K): CA 54.520 54.520 55.022 -0.502 RESID 6 (K): CB 35.050 35.050 34.391 0.659 RESID 6 (K): H 8.820 8.820 9.407 -0.587 RESID 7 (T): N 115.400 115.400 115.742 -0.342 RESID 7 (T): HA 4.970 4.970 4.889 0.081 RESID 7 (T): C 176.910 176.910 177.057 -0.147 RESID 7 (T): CA 60.470 60.470 60.159 0.311 RESID 7 (T): CB 70.630 70.630 71.245 -0.615 RESID 7 (T): H 8.730 8.730 8.771 -0.041 RESID 8 (L): N 121.330 121.330 118.639 2.691 RESID 8 (L): HA 4.310 4.310 4.295 0.015 RESID 8 (L): C 178.800 178.800 177.085 1.715 RESID 8 (L): CA 57.580 57.580 57.417 0.163 RESID 8 (L): CB 41.970 41.970 41.724 0.246 RESID 8 (L): H 9.100 9.100 8.694 0.406 RESID 9 (T): N 105.590 105.590 107.197 -1.607 RESID 9 (T): HA 4.428 4.428 4.376 0.052 RESID 9 (T): C 175.520 175.520 175.766 -0.246 RESID 9 (T): CA 61.400 61.400 61.649 -0.249 RESID 9 (T): CB 69.140 69.140 69.318 -0.178 RESID 9 (T): H 7.630 7.630 7.285 0.345 RESID 10 (G): N 108.890 108.890 110.899 -2.009 RESID 10 (G): C 174.070 174.070 174.237 -0.167 RESID 10 (G): CA 45.460 45.460 45.329 0.131 RESID 10 (G): H 7.810 7.810 8.085 -0.275 RESID 11 (K): N 121.600 121.600 118.584 3.016 RESID 11 (K): HA 4.361 4.361 4.817 -0.456 RESID 11 (K): C 175.940 175.940 174.569 1.371 RESID 11 (K): CA 56.280 56.280 54.086 2.194 RESID 11 (K): CB 33.200 33.200 34.309 -1.109 RESID 11 (K): H 7.280 7.280 7.635 -0.355 RESID 12 (T): N 120.440 120.440 117.007 3.433 RESID 12 (T): HA 5.046 5.046 5.287 -0.241 RESID 12 (T): C 174.320 174.320 174.146 0.174 RESID 12 (T): CA 62.390 62.390 61.773 0.617 RESID 12 (T): CB 69.910 69.910 70.331 -0.421 RESID 12 (T): H 8.650 8.650 8.374 0.276 RESID 13 (I): N 127.110 127.110 128.157 -1.047 RESID 13 (I): HA 4.544 4.544 4.517 0.027 RESID 13 (I): C 175.220 175.220 175.122 0.098 RESID 13 (I): CA 59.980 59.980 60.024 -0.044 RESID 13 (I): CB 40.950 40.950 41.733 -0.783 RESID 13 (I): H 9.450 9.450 9.281 0.169 RESID 14 (T): N 121.520 121.520 122.254 -0.734 RESID 14 (T): HA 4.964 4.964 4.808 0.156 RESID 14 (T): C 173.790 173.790 174.019 -0.229 RESID 14 (T): CA 61.940 61.940 62.088 -0.148 RESID 14 (T): CB 69.650 69.650 69.330 0.320 RESID 14 (T): H 8.710 8.710 8.585 0.125 RESID 15 (L): N 124.800 124.800 128.673 -3.873 RESID 15 (L): HA 4.780 4.780 4.599 0.181 RESID 15 (L): C 174.670 174.670 175.281 -0.611 RESID 15 (L): CA 52.830 52.830 54.079 -1.249 RESID 15 (L): CB 47.070 47.070 45.072 1.998 RESID 15 (L): H 8.710 8.710 8.410 0.300 RESID 16 (E): N 122.160 122.160 125.981 -3.821 RESID 16 (E): HA 4.917 4.917 4.478 0.439 RESID 16 (E): C 175.860 175.860 175.882 -0.022 RESID 16 (E): CA 54.820 54.820 56.213 -1.393 RESID 16 (E): CB 29.450 29.450 29.286 0.164 RESID 16 (E): H 8.140 8.140 8.745 -0.605 RESID 17 (V): N 117.210 117.210 121.028 -3.818 RESID 17 (V): HA 4.714 4.714 4.793 -0.079 RESID 17 (V): C 174.160 174.160 174.498 -0.338 RESID 17 (V): CA 58.430 58.430 59.119 -0.689 RESID 17 (V): CB 36.400 36.400 35.688 0.712 RESID 17 (V): H 8.900 8.900 9.047 -0.147 RESID 18 (E): N 118.990 118.990 121.192 -2.202 RESID 18 (E): HA 5.079 5.079 4.854 0.225 RESID 18 (E): C 176.160 176.160 175.725 0.435 RESID 18 (E): CA 52.720 52.720 53.140 -0.420 RESID 18 (E): CB 30.310 30.310 31.178 -0.869 RESID 18 (E): H 8.640 8.640 8.616 0.024 RESID 19 (P): HA 4.141 4.141 4.228 -0.087 RESID 19 (P): C 175.310 175.310 177.655 -2.345 RESID 19 (P): CA 65.470 65.470 65.697 -0.227 RESID 19 (P): CB 31.950 31.950 31.947 0.003 RESID 20 (S): N 103.400 103.400 108.290 -4.890 RESID 20 (S): HA 4.370 4.370 4.327 0.043 RESID 20 (S): C 174.660 174.660 174.709 -0.049 RESID 20 (S): CA 57.400 57.400 58.370 -0.970 RESID 20 (S): CB 63.370 63.370 62.892 0.478 RESID 20 (S): H 7.040 7.040 8.315 -1.275 RESID 21 (D): N 123.480 123.480 123.566 -0.086 RESID 21 (D): HA 4.695 4.695 4.775 -0.080 RESID 21 (D): C 176.360 176.360 175.476 0.884 RESID 21 (D): CA 55.700 55.700 53.776 1.924 RESID 21 (D): CB 40.800 40.800 42.731 -1.931 RESID 21 (D): H 8.030 8.030 7.843 0.187 RESID 22 (T): N 108.800 108.800 113.290 -4.490 RESID 22 (T): HA 4.920 4.920 5.129 -0.209 RESID 22 (T): C 176.750 176.750 176.048 0.702 RESID 22 (T): CA 59.690 59.690 60.067 -0.377 RESID 22 (T): CB 71.200 71.200 71.651 -0.451 RESID 22 (T): H 7.900 7.900 8.152 -0.252 RESID 23 (I): N 121.190 121.190 123.489 -2.299 RESID 23 (I): HA 3.657 3.657 3.830 -0.173 RESID 23 (I): C 179.040 179.040 177.832 1.208 RESID 23 (I): CA 62.260 62.260 62.436 -0.176 RESID 23 (I): CB 34.350 34.350 36.323 -1.973 RESID 23 (I): H 8.560 8.560 8.602 -0.042 RESID 24 (E): N 120.830 120.830 121.298 -0.468 RESID 24 (E): HA 3.917 3.917 3.928 -0.011 RESID 24 (E): C 178.640 178.640 178.393 0.247 RESID 24 (E): CA 60.220 60.220 59.973 0.247 RESID 24 (E): CB 28.280 28.280 29.277 -0.997 RESID 24 (E): H 9.760 9.760 8.663 1.097 RESID 25 (N): N 120.570 120.570 117.355 3.215 RESID 25 (N): HA 4.525 4.525 4.566 -0.041 RESID 25 (N): C 178.380 178.380 178.008 0.372 RESID 25 (N): CA 56.060 56.060 55.513 0.547 RESID 25 (N): CB 38.450 38.450 38.521 -0.071 RESID 25 (N): H 7.920 7.920 7.635 0.285 RESID 26 (V): N 121.710 121.710 120.817 0.893 RESID 26 (V): HA 3.397 3.397 3.561 -0.164 RESID 26 (V): C 177.950 177.950 177.670 0.280 RESID 26 (V): CA 67.660 67.660 66.551 1.109 RESID 26 (V): CB 30.840 30.840 31.653 -0.813 RESID 26 (V): H 8.070 8.070 8.428 -0.358 RESID 27 (K): N 118.860 118.860 119.981 -1.121 RESID 27 (K): HA 4.580 4.580 4.229 0.351 RESID 27 (K): C 180.550 180.550 178.971 1.579 RESID 27 (K): CA 59.250 59.250 59.349 -0.099 RESID 27 (K): CB 33.730 33.730 32.478 1.252 RESID 27 (K): H 8.560 8.560 8.340 0.220 RESID 28 (A): N 123.440 123.440 121.889 1.551 RESID 28 (A): HA 4.160 4.160 4.179 -0.019 RESID 28 (A): C 180.300 180.300 178.929 1.371 RESID 28 (A): CA 55.370 55.370 54.810 0.560 RESID 28 (A): CB 17.710 17.710 18.390 -0.680 RESID 28 (A): H 8.060 8.060 8.493 -0.433 RESID 29 (K): N 119.940 119.940 118.747 1.193 RESID 29 (K): HA 4.207 4.207 4.121 0.086 RESID 29 (K): C 180.320 180.320 178.777 1.543 RESID 29 (K): CA 59.650 59.650 59.119 0.531 RESID 29 (K): CB 33.290 33.290 32.396 0.894 RESID 29 (K): H 7.850 7.850 7.554 0.296 RESID 30 (I): N 121.080 121.080 119.780 1.300 RESID 30 (I): HA 3.507 3.507 3.831 -0.324 RESID 30 (I): C 178.310 178.310 177.295 1.015 RESID 30 (I): CA 66.150 66.150 63.250 2.900 RESID 30 (I): CB 36.800 36.800 37.320 -0.520 RESID 30 (I): H 8.280 8.280 7.607 0.673 RESID 31 (Q): N 123.490 123.490 121.085 2.405 RESID 31 (Q): HA 3.829 3.829 3.900 -0.071 RESID 31 (Q): C 178.890 178.890 178.217 0.673 RESID 31 (Q): CA 60.000 60.000 59.673 0.327 RESID 31 (Q): CB 27.720 27.720 28.399 -0.679 RESID 31 (Q): H 8.580 8.580 8.001 0.579 RESID 32 (D): N 119.360 119.360 118.698 0.662 RESID 32 (D): HA 4.354 4.354 4.376 -0.022 RESID 32 (D): C 177.250 177.250 177.490 -0.240 RESID 32 (D): CA 57.190 57.190 56.627 0.563 RESID 32 (D): CB 40.580 40.580 40.798 -0.218 RESID 32 (D): H 8.010 8.010 8.235 -0.225 RESID 33 (K): N 115.130 115.130 116.545 -1.415 RESID 33 (K): HA 4.337 4.337 4.516 -0.179 RESID 33 (K): C 177.870 177.870 177.149 0.721 RESID 33 (K): CA 58.050 58.050 57.334 0.716 RESID 33 (K): CB 34.170 34.170 34.244 -0.074 RESID 33 (K): H 7.430 7.430 7.573 -0.143 RESID 34 (E): N 113.870 113.870 114.703 -0.833 RESID 34 (E): HA 4.625 4.625 4.543 0.082 RESID 34 (E): C 177.840 177.840 177.192 0.648 RESID 34 (E): CA 55.170 55.170 55.930 -0.760 RESID 34 (E): CB 32.660 32.660 32.338 0.322 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.650 108.650 109.657 -1.007 RESID 35 (G): C 173.960 173.960 174.330 -0.370 RESID 35 (G): CA 46.080 46.080 46.020 0.060 RESID 35 (G): H 8.530 8.530 8.220 0.310 RESID 36 (I): N 119.880 119.880 121.430 -1.550 RESID 36 (I): HA 4.445 4.445 4.218 0.227 RESID 36 (I): C 173.590 173.590 173.934 -0.344 RESID 36 (I): CA 57.750 57.750 58.063 -0.313 RESID 36 (I): CB 40.580 40.580 38.666 1.915 RESID 36 (I): H 6.150 6.150 7.639 -1.489 RESID 37 (P): HA 4.634 4.634 4.545 0.089 RESID 37 (P): C 176.940 176.940 175.697 1.243 RESID 37 (P): CA 61.660 61.660 61.822 -0.162 RESID 37 (P): CB 31.850 31.850 31.478 0.372 RESID 38 (P): HA 4.117 4.117 4.238 -0.121 RESID 38 (P): C 178.320 178.320 178.021 0.299 RESID 38 (P): CA 66.260 66.260 65.421 0.839 RESID 38 (P): CB 32.890 32.890 31.773 1.117 RESID 39 (D): N 113.380 113.380 114.367 -0.987 RESID 39 (D): HA 4.430 4.430 4.344 0.086 RESID 39 (D): C 177.090 177.090 176.709 0.381 RESID 39 (D): CA 55.640 55.640 56.438 -0.798 RESID 39 (D): CB 39.540 39.540 39.156 0.384 RESID 39 (D): H 8.550 8.550 8.859 -0.309 RESID 40 (Q): N 116.780 116.780 118.187 -1.407 RESID 40 (Q): HA 4.464 4.464 4.532 -0.068 RESID 40 (Q): C 175.380 175.380 175.678 -0.298 RESID 40 (Q): CA 55.640 55.640 55.965 -0.325 RESID 40 (Q): CB 30.140 30.140 31.152 -1.012 RESID 40 (Q): H 7.820 7.820 7.523 0.297 RESID 41 (Q): N 117.720 117.720 121.047 -3.327 RESID 41 (Q): HA 4.244 4.244 4.128 0.116 RESID 41 (Q): C 176.300 176.300 174.440 1.860 RESID 41 (Q): CA 56.470 56.470 56.899 -0.429 RESID 41 (Q): CB 31.650 31.650 29.177 2.473 RESID 41 (Q): H 7.480 7.480 7.865 -0.385 RESID 42 (R): N 122.680 122.680 125.745 -3.065 RESID 42 (R): HA 4.500 4.500 4.513 -0.013 RESID 42 (R): C 174.050 174.050 174.275 -0.225 RESID 42 (R): CA 55.050 55.050 54.924 0.126 RESID 42 (R): CB 31.750 31.750 31.615 0.135 RESID 42 (R): H 8.530 8.530 8.756 -0.226 RESID 43 (L): N 124.040 124.040 128.024 -3.984 RESID 43 (L): C 175.290 175.290 175.608 -0.318 RESID 43 (L): CA 52.980 52.980 53.713 -0.733 RESID 43 (L): CB 45.790 45.790 44.074 1.716 RESID 43 (L): H 8.820 8.820 8.798 0.022 RESID 44 (I): N 121.920 121.920 119.915 2.005 RESID 44 (I): HA 4.992 4.992 4.979 0.013 RESID 44 (I): C 176.060 176.060 175.082 0.978 RESID 44 (I): CA 58.980 58.980 60.347 -1.367 RESID 44 (I): CB 41.420 41.420 41.642 -0.222 RESID 44 (I): H 9.030 9.030 8.893 0.137 RESID 45 (F): N 125.390 125.390 128.096 -2.706 RESID 45 (F): HA 5.045 5.045 4.885 0.160 RESID 45 (F): C 174.470 174.470 175.495 -1.025 RESID 45 (F): CA 57.020 57.020 58.413 -1.393 RESID 45 (F): CB 43.760 43.760 41.101 2.659 RESID 45 (F): H 8.830 8.830 8.082 0.748 RESID 46 (A): N 132.200 132.200 122.867 9.333 RESID 46 (A): HA 3.690 3.690 4.397 -0.707 RESID 46 (A): C 177.290 177.290 177.657 -0.367 RESID 46 (A): CA 52.540 52.540 51.579 0.961 RESID 46 (A): CB 16.570 16.570 16.994 -0.424 RESID 46 (A): H 8.810 8.810 8.453 0.357 RESID 47 (G): N 102.340 102.340 107.470 -5.130 RESID 47 (G): C 173.810 173.810 174.599 -0.789 RESID 47 (G): CA 45.350 45.350 45.677 -0.327 RESID 47 (G): H 8.130 8.130 8.159 -0.029 RESID 48 (K): N 121.570 121.570 120.394 1.176 RESID 48 (K): HA 4.622 4.622 4.470 0.152 RESID 48 (K): C 174.700 174.700 176.101 -1.401 RESID 48 (K): CA 54.550 54.550 55.179 -0.629 RESID 48 (K): CB 34.530 34.530 33.349 1.181 RESID 48 (K): H 7.980 7.980 7.766 0.214 RESID 49 (Q): N 122.410 122.410 120.694 1.716 RESID 49 (Q): HA 4.560 4.560 4.688 -0.128 RESID 49 (Q): C 175.670 175.670 175.646 0.024 RESID 49 (Q): CA 55.740 55.740 56.164 -0.424 RESID 49 (Q): CB 29.000 29.000 29.250 -0.250 RESID 49 (Q): H 8.600 8.600 8.429 0.171 RESID 50 (L): N 125.520 125.520 124.227 1.293 RESID 50 (L): HA 4.090 4.090 4.229 -0.139 RESID 50 (L): C 176.660 176.660 176.919 -0.259 RESID 50 (L): CA 54.240 54.240 54.284 -0.044 RESID 50 (L): CB 41.570 41.570 42.168 -0.598 RESID 50 (L): H 8.530 8.530 8.447 0.083 RESID 51 (E): N 122.940 122.940 122.655 0.285 RESID 51 (E): HA 4.488 4.488 4.520 -0.032 RESID 51 (E): C 175.870 175.870 176.748 -0.878 RESID 51 (E): CA 55.960 55.960 55.333 0.627 RESID 51 (E): CB 31.570 31.570 30.719 0.851 RESID 51 (E): H 8.400 8.400 8.498 -0.098 RESID 52 (D): N 120.030 120.030 124.425 -4.395 RESID 52 (D): HA 4.359 4.359 4.437 -0.078 RESID 52 (D): C 177.330 177.330 177.419 -0.089 RESID 52 (D): CA 56.960 56.960 57.773 -0.813 RESID 52 (D): CB 40.850 40.850 41.177 -0.327 RESID 52 (D): H 8.160 8.160 8.903 -0.743 RESID 53 (G): N 106.660 106.660 105.486 1.174 RESID 53 (G): C 174.870 174.870 173.950 0.920 RESID 53 (G): CA 45.170 45.170 44.490 0.680 RESID 53 (G): H 9.390 9.390 8.280 1.110 RESID 54 (R): N 119.050 119.050 120.274 -1.224 RESID 54 (R): HA 4.695 4.695 4.654 0.041 RESID 54 (R): C 175.350 175.350 175.909 -0.559 RESID 54 (R): CA 54.390 54.390 54.323 0.067 RESID 54 (R): CB 32.650 32.650 32.239 0.411 RESID 54 (R): H 7.460 7.460 7.346 0.114 RESID 55 (T): N 108.400 108.400 113.810 -5.410 RESID 55 (T): HA 5.240 5.240 4.813 0.427 RESID 55 (T): C 176.560 176.560 176.646 -0.086 RESID 55 (T): CA 59.690 59.690 60.681 -0.991 RESID 55 (T): CB 72.260 72.260 70.365 1.895 RESID 55 (T): H 8.730 8.730 8.917 -0.187 RESID 56 (L): N 117.920 117.920 123.097 -5.177 RESID 56 (L): HA 4.060 4.060 3.863 0.197 RESID 56 (L): C 180.810 180.810 178.689 2.121 RESID 56 (L): CA 58.710 58.710 58.556 0.154 RESID 56 (L): CB 40.370 40.370 41.375 -1.005 RESID 56 (L): H 8.140 8.140 8.733 -0.593 RESID 57 (S): N 113.330 113.330 114.407 -1.077 RESID 57 (S): HA 4.370 4.370 4.182 0.188 RESID 57 (S): C 178.310 178.310 176.918 1.392 RESID 57 (S): CA 61.080 61.080 62.054 -0.974 RESID 57 (S): CB 62.530 62.530 62.519 0.011 RESID 57 (S): H 8.470 8.470 8.220 0.250 RESID 58 (D): N 124.190 124.190 121.562 2.628 RESID 58 (D): HA 4.296 4.296 4.337 -0.041 RESID 58 (D): C 177.400 177.400 176.764 0.636 RESID 58 (D): CA 57.180 57.180 56.615 0.565 RESID 58 (D): CB 40.100 40.100 40.573 -0.473 RESID 58 (D): H 7.930 7.930 7.927 0.003 RESID 59 (Y): N 115.510 115.510 115.325 0.185 RESID 59 (Y): HA 4.670 4.670 4.630 0.040 RESID 59 (Y): C 174.700 174.700 174.781 -0.081 RESID 59 (Y): CA 58.250 58.250 57.408 0.842 RESID 59 (Y): CB 40.070 40.070 38.375 1.695 RESID 59 (Y): H 7.250 7.250 7.336 -0.086 RESID 60 (N): N 115.900 115.900 114.928 0.972 RESID 60 (N): HA 4.355 4.355 4.415 -0.060 RESID 60 (N): C 174.340 174.340 174.585 -0.245 RESID 60 (N): CA 54.120 54.120 54.211 -0.090 RESID 60 (N): CB 37.410 37.410 36.841 0.569 RESID 60 (N): H 8.150 8.150 7.946 0.204 RESID 61 (I): N 118.600 118.600 119.554 -0.954 RESID 61 (I): HA 3.393 3.393 3.739 -0.346 RESID 61 (I): C 174.610 174.610 175.672 -1.062 RESID 61 (I): CA 62.420 62.420 62.257 0.163 RESID 61 (I): CB 36.740 36.740 37.378 -0.638 RESID 61 (I): H 7.250 7.250 8.221 -0.971 RESID 62 (Q): N 124.740 124.740 126.351 -1.611 RESID 62 (Q): HA 4.506 4.506 4.725 -0.219 RESID 62 (Q): C 175.970 175.970 175.889 0.081 RESID 62 (Q): CA 53.660 53.660 54.147 -0.487 RESID 62 (Q): CB 31.650 31.650 31.058 0.592 RESID 62 (Q): H 7.610 7.610 8.128 -0.518 RESID 63 (K): N 120.300 120.300 122.116 -1.816 RESID 63 (K): HA 4.001 4.001 4.154 -0.153 RESID 63 (K): C 175.810 175.810 176.769 -0.959 RESID 63 (K): CA 57.790 57.790 57.346 0.444 RESID 63 (K): CB 32.650 32.650 32.112 0.538 RESID 63 (K): H 8.490 8.490 8.658 -0.168 RESID 64 (E): N 113.950 113.950 119.362 -5.412 RESID 64 (E): HA 3.465 3.465 3.876 -0.411 RESID 64 (E): C 175.250 175.250 176.484 -1.234 RESID 64 (E): CA 57.890 57.890 57.734 0.156 RESID 64 (E): CB 25.900 25.900 28.329 -2.429 RESID 64 (E): H 9.280 9.280 9.155 0.125 RESID 65 (S): N 114.730 114.730 115.687 -0.957 RESID 65 (S): HA 4.640 4.640 4.544 0.096 RESID 65 (S): C 172.160 172.160 173.673 -1.513 RESID 65 (S): CA 60.890 60.890 60.684 0.206 RESID 65 (S): CB 64.910 64.910 64.180 0.730 RESID 65 (S): H 7.670 7.670 7.835 -0.165 RESID 66 (T): N 117.110 117.110 118.754 -1.644 RESID 66 (T): HA 5.270 5.270 5.104 0.166 RESID 66 (T): C 173.950 173.950 173.966 -0.016 RESID 66 (T): CA 62.340 62.340 61.960 0.380 RESID 66 (T): CB 70.080 70.080 70.100 -0.020 RESID 66 (T): H 8.730 8.730 8.292 0.438 RESID 67 (L): N 127.110 127.110 127.242 -0.132 RESID 67 (L): HA 5.060 5.060 4.833 0.227 RESID 67 (L): C 175.770 175.770 175.032 0.738 RESID 67 (L): CA 53.900 53.900 54.087 -0.186 RESID 67 (L): CB 44.260 44.260 45.285 -1.025 RESID 67 (L): H 9.410 9.410 9.256 0.154 RESID 68 (H): N 118.380 118.380 122.454 -4.074 RESID 68 (H): HA 5.240 5.240 5.242 -0.002 RESID 68 (H): C 173.150 173.150 173.852 -0.702 RESID 68 (H): CA 55.000 55.000 54.143 0.857 RESID 68 (H): CB 30.530 30.530 31.420 -0.890 RESID 68 (H): H 9.230 9.230 8.487 0.743 RESID 69 (L): N 124.460 124.460 129.949 -5.489 RESID 69 (L): HA 5.190 5.190 4.888 0.302 RESID 69 (L): C 175.270 175.270 174.146 1.124 RESID 69 (L): CA 53.890 53.890 53.459 0.431 RESID 69 (L): CB 44.380 44.380 44.027 0.353 RESID 69 (L): H 8.340 8.340 8.520 -0.180 RESID 70 (V): N 126.940 126.940 121.322 5.618 RESID 70 (V): HA 4.350 4.350 4.471 -0.121 RESID 70 (V): C 174.000 174.000 173.730 0.270 RESID 70 (V): CA 60.800 60.800 59.579 1.221 RESID 70 (V): CB 34.910 34.910 35.767 -0.857 RESID 70 (V): H 9.200 9.200 8.814 0.386 RESID 71 (L): N 123.130 123.130 121.172 1.958 RESID 71 (L): HA 5.060 5.060 5.113 -0.053 RESID 71 (L): C 177.830 177.830 177.161 0.669 RESID 71 (L): CA 53.940 53.940 53.726 0.214 RESID 71 (L): CB 42.850 42.850 42.599 0.251 RESID 71 (L): H 8.120 8.120 8.232 -0.112 RESID 72 (R): N 123.490 123.490 125.792 -2.302 RESID 72 (R): HA 4.301 4.301 4.519 -0.218 RESID 72 (R): C 175.350 175.350 174.502 0.848 RESID 72 (R): CA 55.610 55.610 55.537 0.073 RESID 72 (R): CB 31.350 31.350 30.365 0.985 RESID 72 (R): H 8.580 8.580 8.430 0.150 N HA C CA CB H RESID 3 (I): -1.933 -0.305 -0.899 0.268 0.123 -0.044 RESID 4 (F): -0.140 -0.051 0.169 -0.298 -0.909 0.138 RESID 5 (V): -0.794 -0.223 -0.515 -0.765 0.929 -0.101 RESID 6 (K): -0.891 0.135 0.490 -0.502 0.659 -0.587 RESID 7 (T): -0.342 0.081 -0.147 0.311 -0.615 -0.041 RESID 8 (L): 2.691 0.015 1.715 0.163 0.246 0.406 RESID 9 (T): -1.607 0.052 -0.246 -0.249 -0.178 0.345 RESID 10 (G): -2.009 ----- -0.167 0.131 ----- -0.275 RESID 11 (K): 3.016 -0.456 1.371 2.194 -1.109 -0.355 RESID 12 (T): 3.433 -0.241 0.174 0.617 -0.421 0.276 RESID 13 (I): -1.047 0.027 0.098 -0.044 -0.783 0.169 RESID 14 (T): -0.734 0.156 -0.229 -0.148 0.320 0.125 RESID 15 (L): -3.873 0.181 -0.611 -1.249 1.998 0.300 RESID 16 (E): -3.821 0.439 -0.022 -1.393 0.164 -0.605 RESID 17 (V): -3.818 -0.079 -0.338 -0.689 0.712 -0.147 RESID 18 (E): -2.202 0.225 0.435 -0.420 -0.869 0.024 RESID 19 (P): ----- -0.087 -2.345 -0.227 0.003 ----- RESID 20 (S): -4.890 0.043 -0.049 -0.970 0.478 -1.275 RESID 21 (D): -0.086 -0.080 0.884 1.924 -1.931 0.187 RESID 22 (T): -4.490 -0.209 0.702 -0.377 -0.451 -0.252 RESID 23 (I): -2.299 -0.173 1.208 -0.176 -1.973 -0.042 RESID 24 (E): -0.468 -0.011 0.247 0.247 -0.997 1.097 RESID 25 (N): 3.215 -0.041 0.372 0.547 -0.071 0.285 RESID 26 (V): 0.893 -0.164 0.280 1.109 -0.813 -0.358 RESID 27 (K): -1.121 0.351 1.579 -0.099 1.252 0.220 RESID 28 (A): 1.551 -0.019 1.371 0.560 -0.680 -0.433 RESID 29 (K): 1.193 0.086 1.543 0.531 0.894 0.296 RESID 30 (I): 1.300 -0.324 1.015 2.900 -0.520 0.673 RESID 31 (Q): 2.405 -0.071 0.673 0.327 -0.679 0.579 RESID 32 (D): 0.662 -0.022 -0.240 0.563 -0.218 -0.225 RESID 33 (K): -1.415 -0.179 0.721 0.716 -0.074 -0.143 RESID 34 (E): -0.833 0.082 0.648 -0.760 0.322 0.383 RESID 35 (G): -1.007 ----- -0.370 0.060 ----- 0.310 RESID 36 (I): -1.550 0.227 -0.344 -0.313 1.915 -1.489 RESID 37 (P): ----- 0.089 1.243 -0.162 0.372 ----- RESID 38 (P): ----- -0.121 0.299 0.839 1.117 ----- RESID 39 (D): -0.987 0.086 0.381 -0.798 0.384 -0.309 RESID 40 (Q): -1.407 -0.068 -0.298 -0.325 -1.012 0.297 RESID 41 (Q): -3.327 0.116 1.860 -0.429 2.473 -0.385 RESID 42 (R): -3.065 -0.013 -0.225 0.126 0.135 -0.226 RESID 43 (L): -3.984 ----- -0.318 -0.733 1.716 0.022 RESID 44 (I): 2.005 0.013 0.978 -1.367 -0.222 0.137 RESID 45 (F): -2.706 0.160 -1.025 -1.393 2.659 0.748 RESID 46 (A): 9.333 -0.707 -0.367 0.961 -0.424 0.357 RESID 47 (G): -5.130 ----- -0.789 -0.327 ----- -0.029 RESID 48 (K): 1.176 0.152 -1.401 -0.629 1.181 0.214 RESID 49 (Q): 1.716 -0.128 0.024 -0.424 -0.250 0.171 RESID 50 (L): 1.293 -0.139 -0.259 -0.044 -0.598 0.083 RESID 51 (E): 0.285 -0.032 -0.878 0.627 0.851 -0.098 RESID 52 (D): -4.395 -0.078 -0.089 -0.813 -0.327 -0.743 RESID 53 (G): 1.174 ----- 0.920 0.680 ----- 1.110 RESID 54 (R): -1.224 0.041 -0.559 0.067 0.411 0.114 RESID 55 (T): -5.410 0.427 -0.086 -0.991 1.895 -0.187 RESID 56 (L): -5.177 0.197 2.121 0.154 -1.005 -0.593 RESID 57 (S): -1.077 0.188 1.392 -0.974 0.011 0.250 RESID 58 (D): 2.628 -0.041 0.636 0.565 -0.473 0.003 RESID 59 (Y): 0.185 0.040 -0.081 0.842 1.695 -0.086 RESID 60 (N): 0.972 -0.060 -0.245 -0.090 0.569 0.204 RESID 61 (I): -0.954 -0.346 -1.062 0.163 -0.638 -0.971 RESID 62 (Q): -1.611 -0.219 0.081 -0.487 0.592 -0.518 RESID 63 (K): -1.816 -0.153 -0.959 0.444 0.538 -0.168 RESID 64 (E): -5.412 -0.411 -1.234 0.156 -2.429 0.125 RESID 65 (S): -0.957 0.096 -1.513 0.206 0.730 -0.165 RESID 66 (T): -1.644 0.166 -0.016 0.380 -0.020 0.438 RESID 67 (L): -0.132 0.227 0.738 -0.186 -1.025 0.154 RESID 68 (H): -4.074 -0.002 -0.702 0.857 -0.890 0.743 RESID 69 (L): -5.489 0.302 1.124 0.431 0.353 -0.180 RESID 70 (V): 5.618 -0.121 0.270 1.221 -0.857 0.386 RESID 71 (L): 1.958 -0.053 0.669 0.214 0.251 -0.112 RESID 72 (R): -2.302 -0.218 0.848 0.073 0.985 0.150 DATA CS_STAT_INFO N RMS: 2.858 ppm Count: 68 Average Difference: 0.798 +/- 2.765 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 74 Average Difference: -0.013 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.876 ppm Count: 71 Average Difference: -0.164 +/- 0.867 ppm DATA CS_STAT_INFO CA RMS: 0.778 ppm Count: 71 Average Difference: -0.047 +/- 0.782 ppm DATA CS_STAT_INFO CB RMS: 1.011 ppm Count: 67 Average Difference: -0.091 +/- 1.015 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 68 Average Difference: -0.012 +/- 0.460 ppm ############################################################################ For conformer 245: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.494 1.726 RESID 2 (Q): HA 5.249 5.249 5.310 -0.061 RESID 2 (Q): C 175.920 175.920 174.476 1.444 RESID 2 (Q): CA 55.080 55.080 54.554 0.526 RESID 2 (Q): CB 30.760 30.760 31.118 -0.358 RESID 2 (Q): H 8.900 8.900 8.420 0.480 RESID 3 (I): N 115.340 115.340 119.378 -4.038 RESID 3 (I): HA 4.213 4.213 4.778 -0.565 RESID 3 (I): C 172.450 172.450 173.241 -0.791 RESID 3 (I): CA 59.570 59.570 58.911 0.659 RESID 3 (I): CB 42.210 42.210 42.022 0.188 RESID 3 (I): H 8.320 8.320 8.827 -0.507 RESID 4 (F): N 118.110 118.110 120.684 -2.574 RESID 4 (F): HA 5.630 5.630 5.358 0.272 RESID 4 (F): C 175.320 175.320 175.104 0.216 RESID 4 (F): CA 55.210 55.210 55.901 -0.691 RESID 4 (F): CB 41.480 41.480 41.800 -0.320 RESID 4 (F): H 8.610 8.610 8.619 -0.009 RESID 5 (V): N 121.000 121.000 122.922 -1.922 RESID 5 (V): HA 4.725 4.725 4.645 0.080 RESID 5 (V): C 174.870 174.870 175.189 -0.319 RESID 5 (V): CA 60.620 60.620 61.495 -0.875 RESID 5 (V): CB 34.230 34.230 33.874 0.355 RESID 5 (V): H 9.300 9.300 9.248 0.052 RESID 6 (K): N 127.520 127.520 127.467 0.053 RESID 6 (K): HA 5.367 5.367 5.590 -0.223 RESID 6 (K): C 177.140 177.140 176.618 0.522 RESID 6 (K): CA 54.520 54.520 54.423 0.097 RESID 6 (K): CB 35.050 35.050 35.527 -0.477 RESID 6 (K): H 8.820 8.820 9.243 -0.423 RESID 7 (T): N 115.400 115.400 114.508 0.892 RESID 7 (T): HA 4.970 4.970 4.658 0.312 RESID 7 (T): C 176.910 176.910 176.699 0.211 RESID 7 (T): CA 60.470 60.470 60.339 0.131 RESID 7 (T): CB 70.630 70.630 70.219 0.411 RESID 7 (T): H 8.730 8.730 8.816 -0.086 RESID 8 (L): N 121.330 121.330 121.036 0.294 RESID 8 (L): HA 4.310 4.310 4.337 -0.027 RESID 8 (L): C 178.800 178.800 177.767 1.033 RESID 8 (L): CA 57.580 57.580 57.871 -0.291 RESID 8 (L): CB 41.970 41.970 41.561 0.409 RESID 8 (L): H 9.100 9.100 8.914 0.186 RESID 9 (T): N 105.590 105.590 106.649 -1.059 RESID 9 (T): HA 4.428 4.428 4.267 0.161 RESID 9 (T): C 175.520 175.520 175.799 -0.279 RESID 9 (T): CA 61.400 61.400 62.143 -0.743 RESID 9 (T): CB 69.140 69.140 68.728 0.412 RESID 9 (T): H 7.630 7.630 7.707 -0.077 RESID 10 (G): N 108.890 108.890 110.076 -1.186 RESID 10 (G): C 174.070 174.070 174.191 -0.121 RESID 10 (G): CA 45.460 45.460 45.104 0.356 RESID 10 (G): H 7.810 7.810 7.671 0.139 RESID 11 (K): N 121.600 121.600 120.781 0.819 RESID 11 (K): HA 4.361 4.361 4.338 0.023 RESID 11 (K): C 175.940 175.940 175.590 0.350 RESID 11 (K): CA 56.280 56.280 56.658 -0.378 RESID 11 (K): CB 33.200 33.200 33.086 0.114 RESID 11 (K): H 7.280 7.280 7.638 -0.358 RESID 12 (T): N 120.440 120.440 116.391 4.049 RESID 12 (T): HA 5.046 5.046 5.058 -0.012 RESID 12 (T): C 174.320 174.320 174.354 -0.034 RESID 12 (T): CA 62.390 62.390 61.795 0.595 RESID 12 (T): CB 69.910 69.910 69.847 0.063 RESID 12 (T): H 8.650 8.650 8.237 0.413 RESID 13 (I): N 127.110 127.110 123.435 3.675 RESID 13 (I): HA 4.544 4.544 4.749 -0.205 RESID 13 (I): C 175.220 175.220 174.837 0.383 RESID 13 (I): CA 59.980 59.980 59.546 0.434 RESID 13 (I): CB 40.950 40.950 40.487 0.463 RESID 13 (I): H 9.450 9.450 9.256 0.194 RESID 14 (T): N 121.520 121.520 122.768 -1.248 RESID 14 (T): HA 4.964 4.964 4.933 0.031 RESID 14 (T): C 173.790 173.790 174.030 -0.240 RESID 14 (T): CA 61.940 61.940 62.178 -0.238 RESID 14 (T): CB 69.650 69.650 69.771 -0.121 RESID 14 (T): H 8.710 8.710 8.529 0.181 RESID 15 (L): N 124.800 124.800 126.245 -1.445 RESID 15 (L): HA 4.780 4.780 4.778 0.002 RESID 15 (L): C 174.670 174.670 175.336 -0.666 RESID 15 (L): CA 52.830 52.830 53.368 -0.538 RESID 15 (L): CB 47.070 47.070 45.666 1.404 RESID 15 (L): H 8.710 8.710 9.054 -0.344 RESID 16 (E): N 122.160 122.160 122.633 -0.473 RESID 16 (E): HA 4.917 4.917 5.007 -0.090 RESID 16 (E): C 175.860 175.860 175.878 -0.018 RESID 16 (E): CA 54.820 54.820 55.440 -0.620 RESID 16 (E): CB 29.450 29.450 30.950 -1.500 RESID 16 (E): H 8.140 8.140 8.580 -0.440 RESID 17 (V): N 117.210 117.210 120.424 -3.214 RESID 17 (V): HA 4.714 4.714 4.808 -0.094 RESID 17 (V): C 174.160 174.160 174.909 -0.749 RESID 17 (V): CA 58.430 58.430 58.913 -0.484 RESID 17 (V): CB 36.400 36.400 36.065 0.335 RESID 17 (V): H 8.900 8.900 9.017 -0.117 RESID 18 (E): N 118.990 118.990 121.264 -2.274 RESID 18 (E): HA 5.079 5.079 4.864 0.215 RESID 18 (E): C 176.160 176.160 175.825 0.335 RESID 18 (E): CA 52.720 52.720 52.670 0.049 RESID 18 (E): CB 30.310 30.310 30.969 -0.659 RESID 18 (E): H 8.640 8.640 8.405 0.235 RESID 19 (P): HA 4.141 4.141 4.394 -0.253 RESID 19 (P): C 175.310 175.310 177.492 -2.182 RESID 19 (P): CA 65.470 65.470 64.862 0.608 RESID 19 (P): CB 31.950 31.950 32.007 -0.057 RESID 20 (S): N 103.400 103.400 111.792 -8.392 RESID 20 (S): HA 4.370 4.370 4.384 -0.014 RESID 20 (S): C 174.660 174.660 174.656 0.004 RESID 20 (S): CA 57.400 57.400 58.289 -0.889 RESID 20 (S): CB 63.370 63.370 62.663 0.707 RESID 20 (S): H 7.040 7.040 8.225 -1.185 RESID 21 (D): N 123.480 123.480 124.139 -0.659 RESID 21 (D): HA 4.695 4.695 4.771 -0.076 RESID 21 (D): C 176.360 176.360 175.578 0.782 RESID 21 (D): CA 55.700 55.700 54.363 1.337 RESID 21 (D): CB 40.800 40.800 41.916 -1.116 RESID 21 (D): H 8.030 8.030 8.113 -0.083 RESID 22 (T): N 108.800 108.800 111.793 -2.993 RESID 22 (T): HA 4.920 4.920 4.905 0.015 RESID 22 (T): C 176.750 176.750 176.364 0.386 RESID 22 (T): CA 59.690 59.690 60.852 -1.162 RESID 22 (T): CB 71.200 71.200 71.080 0.120 RESID 22 (T): H 7.900 7.900 8.149 -0.249 RESID 23 (I): N 121.190 121.190 122.278 -1.088 RESID 23 (I): HA 3.657 3.657 3.832 -0.175 RESID 23 (I): C 179.040 179.040 177.645 1.395 RESID 23 (I): CA 62.260 62.260 62.625 -0.365 RESID 23 (I): CB 34.350 34.350 36.386 -2.036 RESID 23 (I): H 8.560 8.560 8.764 -0.204 RESID 24 (E): N 120.830 120.830 121.573 -0.743 RESID 24 (E): HA 3.917 3.917 3.822 0.095 RESID 24 (E): C 178.640 178.640 178.539 0.101 RESID 24 (E): CA 60.220 60.220 60.235 -0.015 RESID 24 (E): CB 28.280 28.280 29.375 -1.095 RESID 24 (E): H 9.760 9.760 8.813 0.947 RESID 25 (N): N 120.570 120.570 117.456 3.114 RESID 25 (N): HA 4.525 4.525 4.497 0.028 RESID 25 (N): C 178.380 178.380 177.761 0.619 RESID 25 (N): CA 56.060 56.060 55.975 0.085 RESID 25 (N): CB 38.450 38.450 38.684 -0.234 RESID 25 (N): H 7.920 7.920 7.536 0.384 RESID 26 (V): N 121.710 121.710 120.339 1.371 RESID 26 (V): HA 3.397 3.397 3.662 -0.265 RESID 26 (V): C 177.950 177.950 178.011 -0.061 RESID 26 (V): CA 67.660 67.660 66.328 1.332 RESID 26 (V): CB 30.840 30.840 31.035 -0.195 RESID 26 (V): H 8.070 8.070 7.954 0.116 RESID 27 (K): N 118.860 118.860 120.236 -1.376 RESID 27 (K): HA 4.580 4.580 4.134 0.446 RESID 27 (K): C 180.550 180.550 179.181 1.369 RESID 27 (K): CA 59.250 59.250 59.804 -0.555 RESID 27 (K): CB 33.730 33.730 32.231 1.499 RESID 27 (K): H 8.560 8.560 8.498 0.062 RESID 28 (A): N 123.440 123.440 121.516 1.924 RESID 28 (A): HA 4.160 4.160 4.150 0.010 RESID 28 (A): C 180.300 180.300 179.319 0.981 RESID 28 (A): CA 55.370 55.370 54.698 0.672 RESID 28 (A): CB 17.710 17.710 18.505 -0.795 RESID 28 (A): H 8.060 8.060 7.887 0.173 RESID 29 (K): N 119.940 119.940 118.776 1.164 RESID 29 (K): HA 4.207 4.207 4.048 0.159 RESID 29 (K): C 180.320 180.320 179.221 1.099 RESID 29 (K): CA 59.650 59.650 58.962 0.688 RESID 29 (K): CB 33.290 33.290 32.378 0.912 RESID 29 (K): H 7.850 7.850 7.775 0.075 RESID 30 (I): N 121.080 121.080 120.759 0.321 RESID 30 (I): HA 3.507 3.507 3.652 -0.145 RESID 30 (I): C 178.310 178.310 177.278 1.032 RESID 30 (I): CA 66.150 66.150 65.065 1.085 RESID 30 (I): CB 36.800 36.800 37.854 -1.054 RESID 30 (I): H 8.280 8.280 8.318 -0.038 RESID 31 (Q): N 123.490 123.490 120.687 2.803 RESID 31 (Q): HA 3.829 3.829 3.867 -0.038 RESID 31 (Q): C 178.890 178.890 177.977 0.913 RESID 31 (Q): CA 60.000 60.000 59.307 0.693 RESID 31 (Q): CB 27.720 27.720 28.222 -0.502 RESID 31 (Q): H 8.580 8.580 8.056 0.524 RESID 32 (D): N 119.360 119.360 118.902 0.458 RESID 32 (D): HA 4.354 4.354 4.413 -0.059 RESID 32 (D): C 177.250 177.250 177.916 -0.666 RESID 32 (D): CA 57.190 57.190 56.535 0.655 RESID 32 (D): CB 40.580 40.580 40.846 -0.266 RESID 32 (D): H 8.010 8.010 8.065 -0.055 RESID 33 (K): N 115.130 115.130 117.472 -2.342 RESID 33 (K): HA 4.337 4.337 4.336 0.001 RESID 33 (K): C 177.870 177.870 178.047 -0.177 RESID 33 (K): CA 58.050 58.050 57.739 0.311 RESID 33 (K): CB 34.170 34.170 33.447 0.723 RESID 33 (K): H 7.430 7.430 7.992 -0.562 RESID 34 (E): N 113.870 113.870 117.219 -3.349 RESID 34 (E): HA 4.625 4.625 4.394 0.231 RESID 34 (E): C 177.840 177.840 177.713 0.127 RESID 34 (E): CA 55.170 55.170 56.665 -1.495 RESID 34 (E): CB 32.660 32.660 30.588 2.072 RESID 34 (E): H 8.740 8.740 7.875 0.865 RESID 35 (G): N 108.650 108.650 109.226 -0.576 RESID 35 (G): C 173.960 173.960 174.291 -0.331 RESID 35 (G): CA 46.080 46.080 45.185 0.895 RESID 35 (G): H 8.530 8.530 8.064 0.466 RESID 36 (I): N 119.880 119.880 117.387 2.493 RESID 36 (I): HA 4.445 4.445 4.705 -0.260 RESID 36 (I): C 173.590 173.590 173.653 -0.063 RESID 36 (I): CA 57.750 57.750 57.562 0.188 RESID 36 (I): CB 40.580 40.580 39.076 1.504 RESID 36 (I): H 6.150 6.150 7.631 -1.481 RESID 37 (P): HA 4.634 4.634 4.535 0.099 RESID 37 (P): C 176.940 176.940 176.478 0.462 RESID 37 (P): CA 61.660 61.660 62.152 -0.492 RESID 37 (P): CB 31.850 31.850 30.905 0.945 RESID 38 (P): HA 4.117 4.117 4.279 -0.162 RESID 38 (P): C 178.320 178.320 178.192 0.128 RESID 38 (P): CA 66.260 66.260 65.106 1.154 RESID 38 (P): CB 32.890 32.890 31.680 1.210 RESID 39 (D): N 113.380 113.380 118.454 -5.074 RESID 39 (D): HA 4.430 4.430 4.385 0.045 RESID 39 (D): C 177.090 177.090 177.322 -0.232 RESID 39 (D): CA 55.640 55.640 56.807 -1.167 RESID 39 (D): CB 39.540 39.540 39.969 -0.429 RESID 39 (D): H 8.550 8.550 8.571 -0.021 RESID 40 (Q): N 116.780 116.780 116.339 0.441 RESID 40 (Q): HA 4.464 4.464 4.296 0.168 RESID 40 (Q): C 175.380 175.380 175.687 -0.307 RESID 40 (Q): CA 55.640 55.640 55.507 0.133 RESID 40 (Q): CB 30.140 30.140 28.787 1.353 RESID 40 (Q): H 7.820 7.820 7.611 0.209 RESID 41 (Q): N 117.720 117.720 118.960 -1.240 RESID 41 (Q): HA 4.244 4.244 4.851 -0.607 RESID 41 (Q): C 176.300 176.300 174.456 1.844 RESID 41 (Q): CA 56.470 56.470 55.104 1.366 RESID 41 (Q): CB 31.650 31.650 31.900 -0.250 RESID 41 (Q): H 7.480 7.480 7.496 -0.016 RESID 42 (R): N 122.680 122.680 122.784 -0.104 RESID 42 (R): HA 4.500 4.500 4.686 -0.186 RESID 42 (R): C 174.050 174.050 173.666 0.384 RESID 42 (R): CA 55.050 55.050 54.629 0.421 RESID 42 (R): CB 31.750 31.750 33.531 -1.781 RESID 42 (R): H 8.530 8.530 8.953 -0.423 RESID 43 (L): N 124.040 124.040 125.710 -1.670 RESID 43 (L): C 175.290 175.290 175.344 -0.054 RESID 43 (L): CA 52.980 52.980 53.926 -0.946 RESID 43 (L): CB 45.790 45.790 45.310 0.479 RESID 43 (L): H 8.820 8.820 8.656 0.164 RESID 44 (I): N 121.920 121.920 123.925 -2.005 RESID 44 (I): HA 4.992 4.992 5.058 -0.066 RESID 44 (I): C 176.060 176.060 174.132 1.928 RESID 44 (I): CA 58.980 58.980 60.127 -1.147 RESID 44 (I): CB 41.420 41.420 40.607 0.813 RESID 44 (I): H 9.030 9.030 9.079 -0.049 RESID 45 (F): N 125.390 125.390 127.578 -2.188 RESID 45 (F): HA 5.045 5.045 5.024 0.021 RESID 45 (F): C 174.470 174.470 174.447 0.023 RESID 45 (F): CA 57.020 57.020 55.887 1.133 RESID 45 (F): CB 43.760 43.760 43.056 0.704 RESID 45 (F): H 8.830 8.830 8.821 0.009 RESID 46 (A): N 132.200 132.200 130.330 1.870 RESID 46 (A): HA 3.690 3.690 3.774 -0.084 RESID 46 (A): C 177.290 177.290 177.723 -0.433 RESID 46 (A): CA 52.540 52.540 52.533 0.007 RESID 46 (A): CB 16.570 16.570 16.442 0.129 RESID 46 (A): H 8.810 8.810 8.991 -0.181 RESID 47 (G): N 102.340 102.340 104.193 -1.853 RESID 47 (G): C 173.810 173.810 174.273 -0.463 RESID 47 (G): CA 45.350 45.350 45.059 0.291 RESID 47 (G): H 8.130 8.130 8.532 -0.402 RESID 48 (K): N 121.570 121.570 121.498 0.072 RESID 48 (K): HA 4.622 4.622 4.657 -0.035 RESID 48 (K): C 174.700 174.700 175.638 -0.938 RESID 48 (K): CA 54.550 54.550 54.926 -0.376 RESID 48 (K): CB 34.530 34.530 33.709 0.821 RESID 48 (K): H 7.980 7.980 8.002 -0.022 RESID 49 (Q): N 122.410 122.410 122.547 -0.137 RESID 49 (Q): HA 4.560 4.560 4.524 0.036 RESID 49 (Q): C 175.670 175.670 176.138 -0.468 RESID 49 (Q): CA 55.740 55.740 56.343 -0.603 RESID 49 (Q): CB 29.000 29.000 29.057 -0.057 RESID 49 (Q): H 8.600 8.600 8.469 0.131 RESID 50 (L): N 125.520 125.520 126.174 -0.654 RESID 50 (L): HA 4.090 4.090 4.287 -0.197 RESID 50 (L): C 176.660 176.660 176.375 0.285 RESID 50 (L): CA 54.240 54.240 54.020 0.220 RESID 50 (L): CB 41.570 41.570 42.609 -1.039 RESID 50 (L): H 8.530 8.530 8.516 0.014 RESID 51 (E): N 122.940 122.940 123.349 -0.409 RESID 51 (E): HA 4.488 4.488 4.506 -0.018 RESID 51 (E): C 175.870 175.870 177.011 -1.141 RESID 51 (E): CA 55.960 55.960 55.500 0.460 RESID 51 (E): CB 31.570 31.570 31.606 -0.036 RESID 51 (E): H 8.400 8.400 8.783 -0.383 RESID 52 (D): N 120.030 120.030 127.287 -7.257 RESID 52 (D): HA 4.359 4.359 4.369 -0.010 RESID 52 (D): C 177.330 177.330 177.609 -0.279 RESID 52 (D): CA 56.960 56.960 58.033 -1.073 RESID 52 (D): CB 40.850 40.850 40.667 0.182 RESID 52 (D): H 8.160 8.160 8.937 -0.777 RESID 53 (G): N 106.660 106.660 104.884 1.776 RESID 53 (G): C 174.870 174.870 173.394 1.476 RESID 53 (G): CA 45.170 45.170 44.720 0.450 RESID 53 (G): H 9.390 9.390 8.611 0.779 RESID 54 (R): N 119.050 119.050 118.956 0.094 RESID 54 (R): HA 4.695 4.695 4.576 0.119 RESID 54 (R): C 175.350 175.350 174.736 0.614 RESID 54 (R): CA 54.390 54.390 53.696 0.694 RESID 54 (R): CB 32.650 32.650 32.869 -0.219 RESID 54 (R): H 7.460 7.460 7.194 0.266 RESID 55 (T): N 108.400 108.400 111.516 -3.116 RESID 55 (T): HA 5.240 5.240 4.964 0.276 RESID 55 (T): C 176.560 176.560 176.362 0.198 RESID 55 (T): CA 59.690 59.690 60.566 -0.877 RESID 55 (T): CB 72.260 72.260 70.585 1.675 RESID 55 (T): H 8.730 8.730 8.575 0.155 RESID 56 (L): N 117.920 117.920 122.253 -4.333 RESID 56 (L): HA 4.060 4.060 4.037 0.023 RESID 56 (L): C 180.810 180.810 179.017 1.793 RESID 56 (L): CA 58.710 58.710 58.551 0.159 RESID 56 (L): CB 40.370 40.370 41.270 -0.900 RESID 56 (L): H 8.140 8.140 8.663 -0.523 RESID 57 (S): N 113.330 113.330 115.391 -2.061 RESID 57 (S): HA 4.370 4.370 4.229 0.141 RESID 57 (S): C 178.310 178.310 176.715 1.595 RESID 57 (S): CA 61.080 61.080 62.173 -1.093 RESID 57 (S): CB 62.530 62.530 62.748 -0.218 RESID 57 (S): H 8.470 8.470 8.137 0.333 RESID 58 (D): N 124.190 124.190 121.193 2.997 RESID 58 (D): HA 4.296 4.296 4.290 0.006 RESID 58 (D): C 177.400 177.400 176.592 0.808 RESID 58 (D): CA 57.180 57.180 56.828 0.352 RESID 58 (D): CB 40.100 40.100 40.388 -0.288 RESID 58 (D): H 7.930 7.930 7.793 0.137 RESID 59 (Y): N 115.510 115.510 115.229 0.281 RESID 59 (Y): HA 4.670 4.670 4.611 0.059 RESID 59 (Y): C 174.700 174.700 175.275 -0.575 RESID 59 (Y): CA 58.250 58.250 57.767 0.483 RESID 59 (Y): CB 40.070 40.070 38.337 1.733 RESID 59 (Y): H 7.250 7.250 7.295 -0.045 RESID 60 (N): N 115.900 115.900 116.943 -1.043 RESID 60 (N): HA 4.355 4.355 4.343 0.012 RESID 60 (N): C 174.340 174.340 174.388 -0.048 RESID 60 (N): CA 54.120 54.120 54.354 -0.234 RESID 60 (N): CB 37.410 37.410 36.597 0.813 RESID 60 (N): H 8.150 8.150 8.037 0.113 RESID 61 (I): N 118.600 118.600 119.637 -1.037 RESID 61 (I): HA 3.393 3.393 3.912 -0.519 RESID 61 (I): C 174.610 174.610 175.699 -1.089 RESID 61 (I): CA 62.420 62.420 61.879 0.541 RESID 61 (I): CB 36.740 36.740 38.049 -1.309 RESID 61 (I): H 7.250 7.250 7.931 -0.681 RESID 62 (Q): N 124.740 124.740 126.219 -1.479 RESID 62 (Q): HA 4.506 4.506 4.815 -0.309 RESID 62 (Q): C 175.970 175.970 176.072 -0.102 RESID 62 (Q): CA 53.660 53.660 52.530 1.130 RESID 62 (Q): CB 31.650 31.650 31.830 -0.180 RESID 62 (Q): H 7.610 7.610 8.035 -0.425 RESID 63 (K): N 120.300 120.300 122.063 -1.763 RESID 63 (K): HA 4.001 4.001 4.057 -0.056 RESID 63 (K): C 175.810 175.810 176.868 -1.058 RESID 63 (K): CA 57.790 57.790 57.641 0.149 RESID 63 (K): CB 32.650 32.650 32.234 0.416 RESID 63 (K): H 8.490 8.490 8.642 -0.152 RESID 64 (E): N 113.950 113.950 117.643 -3.693 RESID 64 (E): HA 3.465 3.465 3.715 -0.250 RESID 64 (E): C 175.250 175.250 176.070 -0.820 RESID 64 (E): CA 57.890 57.890 57.964 -0.074 RESID 64 (E): CB 25.900 25.900 28.667 -2.767 RESID 64 (E): H 9.280 9.280 9.078 0.202 RESID 65 (S): N 114.730 114.730 115.688 -0.958 RESID 65 (S): HA 4.640 4.640 4.399 0.241 RESID 65 (S): C 172.160 172.160 173.785 -1.625 RESID 65 (S): CA 60.890 60.890 60.837 0.053 RESID 65 (S): CB 64.910 64.910 63.886 1.024 RESID 65 (S): H 7.670 7.670 7.725 -0.055 RESID 66 (T): N 117.110 117.110 119.034 -1.924 RESID 66 (T): HA 5.270 5.270 5.202 0.068 RESID 66 (T): C 173.950 173.950 174.084 -0.134 RESID 66 (T): CA 62.340 62.340 62.023 0.318 RESID 66 (T): CB 70.080 70.080 70.042 0.038 RESID 66 (T): H 8.730 8.730 8.293 0.437 RESID 67 (L): N 127.110 127.110 126.049 1.061 RESID 67 (L): HA 5.060 5.060 4.813 0.247 RESID 67 (L): C 175.770 175.770 175.316 0.454 RESID 67 (L): CA 53.900 53.900 53.460 0.440 RESID 67 (L): CB 44.260 44.260 44.510 -0.250 RESID 67 (L): H 9.410 9.410 9.187 0.223 RESID 68 (H): N 118.380 118.380 121.036 -2.656 RESID 68 (H): HA 5.240 5.240 5.296 -0.056 RESID 68 (H): C 173.150 173.150 173.576 -0.426 RESID 68 (H): CA 55.000 55.000 54.498 0.502 RESID 68 (H): CB 30.530 30.530 32.157 -1.627 RESID 68 (H): H 9.230 9.230 8.461 0.769 RESID 69 (L): N 124.460 124.460 128.646 -4.186 RESID 69 (L): HA 5.190 5.190 5.283 -0.093 RESID 69 (L): C 175.270 175.270 174.353 0.917 RESID 69 (L): CA 53.890 53.890 52.977 0.913 RESID 69 (L): CB 44.380 44.380 45.498 -1.118 RESID 69 (L): H 8.340 8.340 8.106 0.234 RESID 70 (V): N 126.940 126.940 120.636 6.304 RESID 70 (V): HA 4.350 4.350 4.492 -0.142 RESID 70 (V): C 174.000 174.000 173.674 0.326 RESID 70 (V): CA 60.800 60.800 60.109 0.691 RESID 70 (V): CB 34.910 34.910 35.693 -0.783 RESID 70 (V): H 9.200 9.200 8.975 0.225 RESID 71 (L): N 123.130 123.130 122.585 0.545 RESID 71 (L): HA 5.060 5.060 5.167 -0.107 RESID 71 (L): C 177.830 177.830 177.208 0.622 RESID 71 (L): CA 53.940 53.940 53.078 0.862 RESID 71 (L): CB 42.850 42.850 43.854 -1.004 RESID 71 (L): H 8.120 8.120 8.353 -0.233 RESID 72 (R): N 123.490 123.490 122.774 0.716 RESID 72 (R): HA 4.301 4.301 4.261 0.040 RESID 72 (R): C 175.350 175.350 174.364 0.986 RESID 72 (R): CA 55.610 55.610 56.612 -1.002 RESID 72 (R): CB 31.350 31.350 31.076 0.275 RESID 72 (R): H 8.580 8.580 8.627 -0.047 N HA C CA CB H RESID 3 (I): -4.038 -0.565 -0.791 0.659 0.188 -0.507 RESID 4 (F): -2.574 0.272 0.216 -0.691 -0.320 -0.009 RESID 5 (V): -1.922 0.080 -0.319 -0.875 0.355 0.052 RESID 6 (K): 0.053 -0.223 0.522 0.097 -0.477 -0.423 RESID 7 (T): 0.892 0.312 0.211 0.131 0.411 -0.086 RESID 8 (L): 0.294 -0.027 1.033 -0.291 0.409 0.186 RESID 9 (T): -1.059 0.161 -0.279 -0.743 0.412 -0.077 RESID 10 (G): -1.186 ----- -0.121 0.356 ----- 0.139 RESID 11 (K): 0.819 0.023 0.350 -0.378 0.114 -0.358 RESID 12 (T): 4.049 -0.012 -0.034 0.595 0.063 0.413 RESID 13 (I): 3.675 -0.205 0.383 0.434 0.463 0.194 RESID 14 (T): -1.248 0.031 -0.240 -0.238 -0.121 0.181 RESID 15 (L): -1.445 0.002 -0.666 -0.538 1.404 -0.344 RESID 16 (E): -0.473 -0.090 -0.018 -0.620 -1.500 -0.440 RESID 17 (V): -3.214 -0.094 -0.749 -0.484 0.335 -0.117 RESID 18 (E): -2.274 0.215 0.335 0.049 -0.659 0.235 RESID 19 (P): ----- -0.253 -2.182 0.608 -0.057 ----- RESID 20 (S): -8.392 -0.014 0.004 -0.889 0.707 -1.185 RESID 21 (D): -0.659 -0.076 0.782 1.337 -1.116 -0.083 RESID 22 (T): -2.993 0.015 0.386 -1.162 0.120 -0.249 RESID 23 (I): -1.088 -0.175 1.395 -0.365 -2.036 -0.204 RESID 24 (E): -0.743 0.095 0.101 -0.015 -1.095 0.947 RESID 25 (N): 3.114 0.028 0.619 0.085 -0.234 0.384 RESID 26 (V): 1.371 -0.265 -0.061 1.332 -0.195 0.116 RESID 27 (K): -1.376 0.446 1.369 -0.555 1.499 0.062 RESID 28 (A): 1.924 0.010 0.981 0.672 -0.795 0.173 RESID 29 (K): 1.164 0.159 1.099 0.688 0.912 0.075 RESID 30 (I): 0.321 -0.145 1.032 1.085 -1.054 -0.038 RESID 31 (Q): 2.803 -0.038 0.913 0.693 -0.502 0.524 RESID 32 (D): 0.458 -0.059 -0.666 0.655 -0.266 -0.055 RESID 33 (K): -2.342 0.001 -0.177 0.311 0.723 -0.562 RESID 34 (E): -3.349 0.231 0.127 -1.495 2.072 0.865 RESID 35 (G): -0.576 ----- -0.331 0.895 ----- 0.466 RESID 36 (I): 2.493 -0.260 -0.063 0.188 1.504 -1.481 RESID 37 (P): ----- 0.099 0.462 -0.492 0.945 ----- RESID 38 (P): ----- -0.162 0.128 1.154 1.210 ----- RESID 39 (D): -5.074 0.045 -0.232 -1.167 -0.429 -0.021 RESID 40 (Q): 0.441 0.168 -0.307 0.133 1.353 0.209 RESID 41 (Q): -1.240 -0.607 1.844 1.366 -0.250 -0.016 RESID 42 (R): -0.104 -0.186 0.384 0.421 -1.781 -0.423 RESID 43 (L): -1.670 ----- -0.054 -0.946 0.479 0.164 RESID 44 (I): -2.005 -0.066 1.928 -1.147 0.813 -0.049 RESID 45 (F): -2.188 0.021 0.023 1.133 0.704 0.009 RESID 46 (A): 1.870 -0.084 -0.433 0.007 0.129 -0.181 RESID 47 (G): -1.853 ----- -0.463 0.291 ----- -0.402 RESID 48 (K): 0.072 -0.035 -0.938 -0.376 0.821 -0.022 RESID 49 (Q): -0.137 0.036 -0.468 -0.603 -0.057 0.131 RESID 50 (L): -0.654 -0.197 0.285 0.220 -1.039 0.014 RESID 51 (E): -0.409 -0.018 -1.141 0.460 -0.036 -0.383 RESID 52 (D): -7.257 -0.010 -0.279 -1.073 0.182 -0.777 RESID 53 (G): 1.776 ----- 1.476 0.450 ----- 0.779 RESID 54 (R): 0.094 0.119 0.614 0.694 -0.219 0.266 RESID 55 (T): -3.116 0.276 0.198 -0.877 1.675 0.155 RESID 56 (L): -4.333 0.023 1.793 0.159 -0.900 -0.523 RESID 57 (S): -2.061 0.141 1.595 -1.093 -0.218 0.333 RESID 58 (D): 2.997 0.006 0.808 0.352 -0.288 0.137 RESID 59 (Y): 0.281 0.059 -0.575 0.483 1.733 -0.045 RESID 60 (N): -1.043 0.012 -0.048 -0.234 0.813 0.113 RESID 61 (I): -1.037 -0.519 -1.089 0.541 -1.309 -0.681 RESID 62 (Q): -1.479 -0.309 -0.102 1.130 -0.180 -0.425 RESID 63 (K): -1.763 -0.056 -1.058 0.149 0.416 -0.152 RESID 64 (E): -3.693 -0.250 -0.820 -0.074 -2.767 0.202 RESID 65 (S): -0.958 0.241 -1.625 0.053 1.024 -0.055 RESID 66 (T): -1.924 0.068 -0.134 0.318 0.038 0.437 RESID 67 (L): 1.061 0.247 0.454 0.440 -0.250 0.223 RESID 68 (H): -2.656 -0.056 -0.426 0.502 -1.627 0.769 RESID 69 (L): -4.186 -0.093 0.917 0.913 -1.118 0.234 RESID 70 (V): 6.304 -0.142 0.326 0.691 -0.783 0.225 RESID 71 (L): 0.545 -0.107 0.622 0.862 -1.004 -0.233 RESID 72 (R): 0.716 0.040 0.986 -1.002 0.275 -0.047 DATA CS_STAT_INFO N RMS: 2.574 ppm Count: 68 Average Difference: 0.742 +/- 2.483 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 74 Average Difference: -0.008 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.826 ppm Count: 71 Average Difference: -0.159 +/- 0.817 ppm DATA CS_STAT_INFO CA RMS: 0.711 ppm Count: 71 Average Difference: -0.083 +/- 0.711 ppm DATA CS_STAT_INFO CB RMS: 0.947 ppm Count: 67 Average Difference: 0.011 +/- 0.954 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 68 Average Difference: 0.011 +/- 0.421 ppm ############################################################################ For conformer 246: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.293 2.927 RESID 2 (Q): HA 5.249 5.249 5.270 -0.021 RESID 2 (Q): C 175.920 175.920 174.915 1.005 RESID 2 (Q): CA 55.080 55.080 54.768 0.312 RESID 2 (Q): CB 30.760 30.760 30.723 0.037 RESID 2 (Q): H 8.900 8.900 8.315 0.585 RESID 3 (I): N 115.340 115.340 117.851 -2.511 RESID 3 (I): HA 4.213 4.213 4.277 -0.064 RESID 3 (I): C 172.450 172.450 173.072 -0.622 RESID 3 (I): CA 59.570 59.570 59.340 0.230 RESID 3 (I): CB 42.210 42.210 42.107 0.103 RESID 3 (I): H 8.320 8.320 8.745 -0.425 RESID 4 (F): N 118.110 118.110 118.803 -0.693 RESID 4 (F): HA 5.630 5.630 5.502 0.128 RESID 4 (F): C 175.320 175.320 175.161 0.159 RESID 4 (F): CA 55.210 55.210 55.264 -0.054 RESID 4 (F): CB 41.480 41.480 42.267 -0.787 RESID 4 (F): H 8.610 8.610 8.466 0.144 RESID 5 (V): N 121.000 121.000 122.068 -1.068 RESID 5 (V): HA 4.725 4.725 5.034 -0.309 RESID 5 (V): C 174.870 174.870 174.500 0.370 RESID 5 (V): CA 60.620 60.620 61.187 -0.567 RESID 5 (V): CB 34.230 34.230 34.911 -0.681 RESID 5 (V): H 9.300 9.300 9.353 -0.053 RESID 6 (K): N 127.520 127.520 127.276 0.244 RESID 6 (K): HA 5.367 5.367 5.562 -0.195 RESID 6 (K): C 177.140 177.140 176.110 1.030 RESID 6 (K): CA 54.520 54.520 54.050 0.470 RESID 6 (K): CB 35.050 35.050 35.872 -0.822 RESID 6 (K): H 8.820 8.820 9.365 -0.545 RESID 7 (T): N 115.400 115.400 112.848 2.552 RESID 7 (T): HA 4.970 4.970 4.581 0.389 RESID 7 (T): C 176.910 176.910 176.016 0.894 RESID 7 (T): CA 60.470 60.470 59.817 0.653 RESID 7 (T): CB 70.630 70.630 71.222 -0.593 RESID 7 (T): H 8.730 8.730 8.515 0.215 RESID 8 (L): N 121.330 121.330 119.610 1.720 RESID 8 (L): HA 4.310 4.310 4.350 -0.040 RESID 8 (L): C 178.800 178.800 178.232 0.568 RESID 8 (L): CA 57.580 57.580 57.321 0.259 RESID 8 (L): CB 41.970 41.970 42.084 -0.114 RESID 8 (L): H 9.100 9.100 8.787 0.313 RESID 9 (T): N 105.590 105.590 108.647 -3.057 RESID 9 (T): HA 4.428 4.428 4.388 0.040 RESID 9 (T): C 175.520 175.520 175.532 -0.012 RESID 9 (T): CA 61.400 61.400 61.934 -0.534 RESID 9 (T): CB 69.140 69.140 69.577 -0.437 RESID 9 (T): H 7.630 7.630 7.638 -0.008 RESID 10 (G): N 108.890 108.890 110.583 -1.693 RESID 10 (G): C 174.070 174.070 174.296 -0.226 RESID 10 (G): CA 45.460 45.460 45.251 0.209 RESID 10 (G): H 7.810 7.810 7.731 0.079 RESID 11 (K): N 121.600 121.600 121.043 0.557 RESID 11 (K): HA 4.361 4.361 4.603 -0.242 RESID 11 (K): C 175.940 175.940 175.806 0.134 RESID 11 (K): CA 56.280 56.280 54.798 1.482 RESID 11 (K): CB 33.200 33.200 33.646 -0.446 RESID 11 (K): H 7.280 7.280 7.929 -0.649 RESID 12 (T): N 120.440 120.440 118.436 2.004 RESID 12 (T): HA 5.046 5.046 4.910 0.136 RESID 12 (T): C 174.320 174.320 174.532 -0.212 RESID 12 (T): CA 62.390 62.390 62.395 -0.005 RESID 12 (T): CB 69.910 69.910 69.629 0.281 RESID 12 (T): H 8.650 8.650 8.400 0.250 RESID 13 (I): N 127.110 127.110 128.776 -1.666 RESID 13 (I): HA 4.544 4.544 4.431 0.113 RESID 13 (I): C 175.220 175.220 175.126 0.094 RESID 13 (I): CA 59.980 59.980 60.678 -0.698 RESID 13 (I): CB 40.950 40.950 41.021 -0.071 RESID 13 (I): H 9.450 9.450 9.270 0.180 RESID 14 (T): N 121.520 121.520 123.696 -2.176 RESID 14 (T): HA 4.964 4.964 4.956 0.008 RESID 14 (T): C 173.790 173.790 173.791 -0.001 RESID 14 (T): CA 61.940 61.940 62.508 -0.568 RESID 14 (T): CB 69.650 69.650 69.539 0.111 RESID 14 (T): H 8.710 8.710 8.574 0.136 RESID 15 (L): N 124.800 124.800 128.781 -3.981 RESID 15 (L): HA 4.780 4.780 4.672 0.108 RESID 15 (L): C 174.670 174.670 175.384 -0.714 RESID 15 (L): CA 52.830 52.830 53.684 -0.854 RESID 15 (L): CB 47.070 47.070 44.820 2.250 RESID 15 (L): H 8.710 8.710 9.129 -0.419 RESID 16 (E): N 122.160 122.160 122.909 -0.749 RESID 16 (E): HA 4.917 4.917 5.137 -0.220 RESID 16 (E): C 175.860 175.860 176.054 -0.194 RESID 16 (E): CA 54.820 54.820 54.449 0.371 RESID 16 (E): CB 29.450 29.450 30.407 -0.957 RESID 16 (E): H 8.140 8.140 8.773 -0.633 RESID 17 (V): N 117.210 117.210 119.721 -2.511 RESID 17 (V): HA 4.714 4.714 4.999 -0.285 RESID 17 (V): C 174.160 174.160 175.557 -1.397 RESID 17 (V): CA 58.430 58.430 58.684 -0.253 RESID 17 (V): CB 36.400 36.400 35.364 1.036 RESID 17 (V): H 8.900 8.900 8.922 -0.022 RESID 18 (E): N 118.990 118.990 121.097 -2.107 RESID 18 (E): HA 5.079 5.079 4.871 0.208 RESID 18 (E): C 176.160 176.160 175.853 0.307 RESID 18 (E): CA 52.720 52.720 52.422 0.298 RESID 18 (E): CB 30.310 30.310 30.487 -0.177 RESID 18 (E): H 8.640 8.640 8.785 -0.145 RESID 19 (P): HA 4.141 4.141 4.188 -0.047 RESID 19 (P): C 175.310 175.310 177.706 -2.396 RESID 19 (P): CA 65.470 65.470 65.391 0.079 RESID 19 (P): CB 31.950 31.950 31.829 0.121 RESID 20 (S): N 103.400 103.400 109.309 -5.909 RESID 20 (S): HA 4.370 4.370 4.282 0.088 RESID 20 (S): C 174.660 174.660 174.353 0.307 RESID 20 (S): CA 57.400 57.400 58.626 -1.226 RESID 20 (S): CB 63.370 63.370 62.375 0.995 RESID 20 (S): H 7.040 7.040 8.219 -1.179 RESID 21 (D): N 123.480 123.480 124.779 -1.299 RESID 21 (D): HA 4.695 4.695 4.627 0.068 RESID 21 (D): C 176.360 176.360 176.114 0.246 RESID 21 (D): CA 55.700 55.700 55.316 0.384 RESID 21 (D): CB 40.800 40.800 41.109 -0.309 RESID 21 (D): H 8.030 8.030 7.782 0.248 RESID 22 (T): N 108.800 108.800 114.299 -5.499 RESID 22 (T): HA 4.920 4.920 4.741 0.179 RESID 22 (T): C 176.750 176.750 176.219 0.531 RESID 22 (T): CA 59.690 59.690 61.599 -1.909 RESID 22 (T): CB 71.200 71.200 70.613 0.587 RESID 22 (T): H 7.900 7.900 8.240 -0.340 RESID 23 (I): N 121.190 121.190 124.339 -3.149 RESID 23 (I): HA 3.657 3.657 3.731 -0.074 RESID 23 (I): C 179.040 179.040 177.928 1.112 RESID 23 (I): CA 62.260 62.260 63.625 -1.365 RESID 23 (I): CB 34.350 34.350 36.321 -1.971 RESID 23 (I): H 8.560 8.560 8.775 -0.215 RESID 24 (E): N 120.830 120.830 120.366 0.464 RESID 24 (E): HA 3.917 3.917 3.932 -0.015 RESID 24 (E): C 178.640 178.640 178.551 0.089 RESID 24 (E): CA 60.220 60.220 59.690 0.530 RESID 24 (E): CB 28.280 28.280 29.252 -0.972 RESID 24 (E): H 9.760 9.760 8.107 1.653 RESID 25 (N): N 120.570 120.570 117.740 2.830 RESID 25 (N): HA 4.525 4.525 4.455 0.070 RESID 25 (N): C 178.380 178.380 177.748 0.632 RESID 25 (N): CA 56.060 56.060 56.242 -0.181 RESID 25 (N): CB 38.450 38.450 38.641 -0.191 RESID 25 (N): H 7.920 7.920 7.571 0.349 RESID 26 (V): N 121.710 121.710 120.488 1.222 RESID 26 (V): HA 3.397 3.397 3.579 -0.182 RESID 26 (V): C 177.950 177.950 177.818 0.132 RESID 26 (V): CA 67.660 67.660 66.596 1.064 RESID 26 (V): CB 30.840 30.840 31.405 -0.565 RESID 26 (V): H 8.070 8.070 8.163 -0.093 RESID 27 (K): N 118.860 118.860 119.637 -0.777 RESID 27 (K): HA 4.580 4.580 4.202 0.378 RESID 27 (K): C 180.550 180.550 179.131 1.419 RESID 27 (K): CA 59.250 59.250 59.591 -0.341 RESID 27 (K): CB 33.730 33.730 32.246 1.484 RESID 27 (K): H 8.560 8.560 8.081 0.479 RESID 28 (A): N 123.440 123.440 122.229 1.211 RESID 28 (A): HA 4.160 4.160 4.137 0.023 RESID 28 (A): C 180.300 180.300 179.163 1.137 RESID 28 (A): CA 55.370 55.370 54.881 0.489 RESID 28 (A): CB 17.710 17.710 18.441 -0.731 RESID 28 (A): H 8.060 8.060 7.860 0.200 RESID 29 (K): N 119.940 119.940 118.815 1.125 RESID 29 (K): HA 4.207 4.207 4.066 0.141 RESID 29 (K): C 180.320 180.320 179.210 1.110 RESID 29 (K): CA 59.650 59.650 59.310 0.340 RESID 29 (K): CB 33.290 33.290 32.374 0.916 RESID 29 (K): H 7.850 7.850 8.056 -0.206 RESID 30 (I): N 121.080 121.080 119.525 1.555 RESID 30 (I): HA 3.507 3.507 3.741 -0.234 RESID 30 (I): C 178.310 178.310 177.067 1.243 RESID 30 (I): CA 66.150 66.150 64.801 1.349 RESID 30 (I): CB 36.800 36.800 37.635 -0.835 RESID 30 (I): H 8.280 8.280 7.915 0.365 RESID 31 (Q): N 123.490 123.490 121.638 1.852 RESID 31 (Q): HA 3.829 3.829 3.933 -0.104 RESID 31 (Q): C 178.890 178.890 178.322 0.568 RESID 31 (Q): CA 60.000 60.000 59.441 0.559 RESID 31 (Q): CB 27.720 27.720 28.280 -0.560 RESID 31 (Q): H 8.580 8.580 7.682 0.898 RESID 32 (D): N 119.360 119.360 119.791 -0.431 RESID 32 (D): HA 4.354 4.354 4.361 -0.007 RESID 32 (D): C 177.250 177.250 178.011 -0.761 RESID 32 (D): CA 57.190 57.190 57.108 0.082 RESID 32 (D): CB 40.580 40.580 40.766 -0.186 RESID 32 (D): H 8.010 8.010 7.896 0.114 RESID 33 (K): N 115.130 115.130 118.217 -3.087 RESID 33 (K): HA 4.337 4.337 4.205 0.132 RESID 33 (K): C 177.870 177.870 177.917 -0.047 RESID 33 (K): CA 58.050 58.050 58.075 -0.025 RESID 33 (K): CB 34.170 34.170 32.966 1.204 RESID 33 (K): H 7.430 7.430 7.608 -0.178 RESID 34 (E): N 113.870 113.870 114.817 -0.947 RESID 34 (E): HA 4.625 4.625 4.483 0.142 RESID 34 (E): C 177.840 177.840 177.334 0.506 RESID 34 (E): CA 55.170 55.170 56.310 -1.140 RESID 34 (E): CB 32.660 32.660 31.523 1.137 RESID 34 (E): H 8.740 8.740 8.443 0.297 RESID 35 (G): N 108.650 108.650 109.658 -1.008 RESID 35 (G): C 173.960 173.960 174.073 -0.113 RESID 35 (G): CA 46.080 46.080 45.402 0.678 RESID 35 (G): H 8.530 8.530 8.301 0.229 RESID 36 (I): N 119.880 119.880 117.137 2.743 RESID 36 (I): HA 4.445 4.445 4.675 -0.230 RESID 36 (I): C 173.590 173.590 173.465 0.125 RESID 36 (I): CA 57.750 57.750 57.477 0.273 RESID 36 (I): CB 40.580 40.580 39.245 1.335 RESID 36 (I): H 6.150 6.150 7.433 -1.283 RESID 37 (P): HA 4.634 4.634 4.572 0.062 RESID 37 (P): C 176.940 176.940 176.013 0.927 RESID 37 (P): CA 61.660 61.660 61.993 -0.333 RESID 37 (P): CB 31.850 31.850 30.914 0.936 RESID 38 (P): HA 4.117 4.117 4.095 0.022 RESID 38 (P): C 178.320 178.320 178.210 0.110 RESID 38 (P): CA 66.260 66.260 65.628 0.632 RESID 38 (P): CB 32.890 32.890 31.900 0.990 RESID 39 (D): N 113.380 113.380 115.155 -1.775 RESID 39 (D): HA 4.430 4.430 4.400 0.030 RESID 39 (D): C 177.090 177.090 177.857 -0.767 RESID 39 (D): CA 55.640 55.640 57.041 -1.401 RESID 39 (D): CB 39.540 39.540 40.618 -1.078 RESID 39 (D): H 8.550 8.550 8.688 -0.138 RESID 40 (Q): N 116.780 116.780 116.636 0.144 RESID 40 (Q): HA 4.464 4.464 4.523 -0.059 RESID 40 (Q): C 175.380 175.380 176.243 -0.863 RESID 40 (Q): CA 55.640 55.640 54.915 0.725 RESID 40 (Q): CB 30.140 30.140 29.813 0.327 RESID 40 (Q): H 7.820 7.820 7.858 -0.038 RESID 41 (Q): N 117.720 117.720 119.716 -1.996 RESID 41 (Q): HA 4.244 4.244 4.335 -0.091 RESID 41 (Q): C 176.300 176.300 175.878 0.422 RESID 41 (Q): CA 56.470 56.470 56.771 -0.301 RESID 41 (Q): CB 31.650 31.650 29.614 2.036 RESID 41 (Q): H 7.480 7.480 7.524 -0.044 RESID 42 (R): N 122.680 122.680 122.056 0.624 RESID 42 (R): HA 4.500 4.500 4.680 -0.180 RESID 42 (R): C 174.050 174.050 174.229 -0.179 RESID 42 (R): CA 55.050 55.050 53.504 1.546 RESID 42 (R): CB 31.750 31.750 33.895 -2.145 RESID 42 (R): H 8.530 8.530 8.806 -0.276 RESID 43 (L): N 124.040 124.040 123.301 0.739 RESID 43 (L): C 175.290 175.290 175.691 -0.401 RESID 43 (L): CA 52.980 52.980 53.656 -0.676 RESID 43 (L): CB 45.790 45.790 44.908 0.881 RESID 43 (L): H 8.820 8.820 8.796 0.024 RESID 44 (I): N 121.920 121.920 121.252 0.668 RESID 44 (I): HA 4.992 4.992 5.176 -0.184 RESID 44 (I): C 176.060 176.060 174.592 1.468 RESID 44 (I): CA 58.980 58.980 60.044 -1.064 RESID 44 (I): CB 41.420 41.420 40.929 0.491 RESID 44 (I): H 9.030 9.030 8.700 0.330 RESID 45 (F): N 125.390 125.390 127.846 -2.456 RESID 45 (F): HA 5.045 5.045 4.958 0.087 RESID 45 (F): C 174.470 174.470 174.379 0.091 RESID 45 (F): CA 57.020 57.020 56.489 0.531 RESID 45 (F): CB 43.760 43.760 42.913 0.846 RESID 45 (F): H 8.830 8.830 8.447 0.383 RESID 46 (A): N 132.200 132.200 129.592 2.608 RESID 46 (A): HA 3.690 3.690 3.664 0.026 RESID 46 (A): C 177.290 177.290 177.540 -0.250 RESID 46 (A): CA 52.540 52.540 52.419 0.121 RESID 46 (A): CB 16.570 16.570 16.564 0.007 RESID 46 (A): H 8.810 8.810 8.828 -0.018 RESID 47 (G): N 102.340 102.340 104.047 -1.707 RESID 47 (G): C 173.810 173.810 174.468 -0.658 RESID 47 (G): CA 45.350 45.350 44.905 0.445 RESID 47 (G): H 8.130 8.130 8.429 -0.299 RESID 48 (K): N 121.570 121.570 121.875 -0.305 RESID 48 (K): HA 4.622 4.622 4.602 0.020 RESID 48 (K): C 174.700 174.700 175.610 -0.910 RESID 48 (K): CA 54.550 54.550 54.084 0.466 RESID 48 (K): CB 34.530 34.530 33.505 1.025 RESID 48 (K): H 7.980 7.980 7.718 0.263 RESID 49 (Q): N 122.410 122.410 121.845 0.565 RESID 49 (Q): HA 4.560 4.560 4.623 -0.063 RESID 49 (Q): C 175.670 175.670 176.043 -0.373 RESID 49 (Q): CA 55.740 55.740 55.906 -0.166 RESID 49 (Q): CB 29.000 29.000 29.181 -0.181 RESID 49 (Q): H 8.600 8.600 8.495 0.105 RESID 50 (L): N 125.520 125.520 128.091 -2.571 RESID 50 (L): HA 4.090 4.090 4.156 -0.066 RESID 50 (L): C 176.660 176.660 176.956 -0.296 RESID 50 (L): CA 54.240 54.240 54.663 -0.423 RESID 50 (L): CB 41.570 41.570 42.291 -0.722 RESID 50 (L): H 8.530 8.530 8.628 -0.098 RESID 51 (E): N 122.940 122.940 122.063 0.877 RESID 51 (E): HA 4.488 4.488 4.602 -0.114 RESID 51 (E): C 175.870 175.870 176.937 -1.067 RESID 51 (E): CA 55.960 55.960 55.585 0.375 RESID 51 (E): CB 31.570 31.570 30.873 0.697 RESID 51 (E): H 8.400 8.400 9.258 -0.858 RESID 52 (D): N 120.030 120.030 125.158 -5.128 RESID 52 (D): HA 4.359 4.359 4.481 -0.122 RESID 52 (D): C 177.330 177.330 177.191 0.139 RESID 52 (D): CA 56.960 56.960 57.246 -0.286 RESID 52 (D): CB 40.850 40.850 40.745 0.105 RESID 52 (D): H 8.160 8.160 8.830 -0.670 RESID 53 (G): N 106.660 106.660 105.638 1.022 RESID 53 (G): C 174.870 174.870 174.844 0.026 RESID 53 (G): CA 45.170 45.170 44.554 0.615 RESID 53 (G): H 9.390 9.390 8.271 1.119 RESID 54 (R): N 119.050 119.050 120.941 -1.891 RESID 54 (R): HA 4.695 4.695 4.659 0.036 RESID 54 (R): C 175.350 175.350 176.036 -0.686 RESID 54 (R): CA 54.390 54.390 54.354 0.036 RESID 54 (R): CB 32.650 32.650 31.290 1.360 RESID 54 (R): H 7.460 7.460 7.605 -0.145 RESID 55 (T): N 108.400 108.400 111.640 -3.240 RESID 55 (T): HA 5.240 5.240 5.104 0.136 RESID 55 (T): C 176.560 176.560 176.221 0.339 RESID 55 (T): CA 59.690 59.690 59.794 -0.104 RESID 55 (T): CB 72.260 72.260 71.425 0.835 RESID 55 (T): H 8.730 8.730 9.015 -0.285 RESID 56 (L): N 117.920 117.920 122.490 -4.570 RESID 56 (L): HA 4.060 4.060 3.799 0.261 RESID 56 (L): C 180.810 180.810 178.696 2.114 RESID 56 (L): CA 58.710 58.710 58.574 0.136 RESID 56 (L): CB 40.370 40.370 41.416 -1.046 RESID 56 (L): H 8.140 8.140 8.419 -0.279 RESID 57 (S): N 113.330 113.330 114.340 -1.010 RESID 57 (S): HA 4.370 4.370 4.161 0.209 RESID 57 (S): C 178.310 178.310 176.758 1.552 RESID 57 (S): CA 61.080 61.080 62.063 -0.983 RESID 57 (S): CB 62.530 62.530 62.821 -0.291 RESID 57 (S): H 8.470 8.470 7.963 0.507 RESID 58 (D): N 124.190 124.190 122.007 2.183 RESID 58 (D): HA 4.296 4.296 4.342 -0.046 RESID 58 (D): C 177.400 177.400 177.140 0.260 RESID 58 (D): CA 57.180 57.180 56.675 0.505 RESID 58 (D): CB 40.100 40.100 40.210 -0.110 RESID 58 (D): H 7.930 7.930 7.646 0.284 RESID 59 (Y): N 115.510 115.510 115.871 -0.361 RESID 59 (Y): HA 4.670 4.670 4.667 0.003 RESID 59 (Y): C 174.700 174.700 174.907 -0.207 RESID 59 (Y): CA 58.250 58.250 57.236 1.014 RESID 59 (Y): CB 40.070 40.070 38.578 1.492 RESID 59 (Y): H 7.250 7.250 7.288 -0.038 RESID 60 (N): N 115.900 115.900 118.652 -2.752 RESID 60 (N): HA 4.355 4.355 4.359 -0.004 RESID 60 (N): C 174.340 174.340 174.486 -0.146 RESID 60 (N): CA 54.120 54.120 54.227 -0.107 RESID 60 (N): CB 37.410 37.410 37.133 0.277 RESID 60 (N): H 8.150 8.150 7.881 0.269 RESID 61 (I): N 118.600 118.600 119.034 -0.434 RESID 61 (I): HA 3.393 3.393 3.995 -0.602 RESID 61 (I): C 174.610 174.610 175.164 -0.554 RESID 61 (I): CA 62.420 62.420 61.023 1.397 RESID 61 (I): CB 36.740 36.740 38.289 -1.549 RESID 61 (I): H 7.250 7.250 7.857 -0.607 RESID 62 (Q): N 124.740 124.740 127.253 -2.513 RESID 62 (Q): HA 4.506 4.506 4.668 -0.162 RESID 62 (Q): C 175.970 175.970 175.415 0.555 RESID 62 (Q): CA 53.660 53.660 53.601 0.059 RESID 62 (Q): CB 31.650 31.650 31.296 0.354 RESID 62 (Q): H 7.610 7.610 8.326 -0.716 RESID 63 (K): N 120.300 120.300 121.431 -1.131 RESID 63 (K): HA 4.001 4.001 4.195 -0.194 RESID 63 (K): C 175.810 175.810 176.772 -0.962 RESID 63 (K): CA 57.790 57.790 57.423 0.367 RESID 63 (K): CB 32.650 32.650 31.868 0.782 RESID 63 (K): H 8.490 8.490 8.496 -0.006 RESID 64 (E): N 113.950 113.950 119.008 -5.058 RESID 64 (E): HA 3.465 3.465 3.726 -0.261 RESID 64 (E): C 175.250 175.250 176.268 -1.018 RESID 64 (E): CA 57.890 57.890 57.855 0.035 RESID 64 (E): CB 25.900 25.900 28.379 -2.479 RESID 64 (E): H 9.280 9.280 8.781 0.499 RESID 65 (S): N 114.730 114.730 116.149 -1.419 RESID 65 (S): HA 4.640 4.640 4.466 0.174 RESID 65 (S): C 172.160 172.160 173.811 -1.651 RESID 65 (S): CA 60.890 60.890 60.394 0.496 RESID 65 (S): CB 64.910 64.910 64.105 0.805 RESID 65 (S): H 7.670 7.670 7.533 0.137 RESID 66 (T): N 117.110 117.110 118.936 -1.826 RESID 66 (T): HA 5.270 5.270 5.179 0.091 RESID 66 (T): C 173.950 173.950 174.483 -0.533 RESID 66 (T): CA 62.340 62.340 61.957 0.383 RESID 66 (T): CB 70.080 70.080 70.544 -0.464 RESID 66 (T): H 8.730 8.730 8.416 0.314 RESID 67 (L): N 127.110 127.110 127.168 -0.058 RESID 67 (L): HA 5.060 5.060 4.773 0.287 RESID 67 (L): C 175.770 175.770 175.223 0.547 RESID 67 (L): CA 53.900 53.900 54.275 -0.375 RESID 67 (L): CB 44.260 44.260 44.082 0.178 RESID 67 (L): H 9.410 9.410 9.067 0.343 RESID 68 (H): N 118.380 118.380 121.786 -3.406 RESID 68 (H): HA 5.240 5.240 5.383 -0.143 RESID 68 (H): C 173.150 173.150 174.237 -1.087 RESID 68 (H): CA 55.000 55.000 54.152 0.848 RESID 68 (H): CB 30.530 30.530 31.940 -1.410 RESID 68 (H): H 9.230 9.230 8.878 0.352 RESID 69 (L): N 124.460 124.460 130.512 -6.052 RESID 69 (L): HA 5.190 5.190 4.998 0.192 RESID 69 (L): C 175.270 175.270 174.610 0.660 RESID 69 (L): CA 53.890 53.890 54.121 -0.231 RESID 69 (L): CB 44.380 44.380 43.578 0.802 RESID 69 (L): H 8.340 8.340 8.240 0.100 RESID 70 (V): N 126.940 126.940 123.856 3.084 RESID 70 (V): HA 4.350 4.350 4.479 -0.129 RESID 70 (V): C 174.000 174.000 173.619 0.381 RESID 70 (V): CA 60.800 60.800 60.060 0.740 RESID 70 (V): CB 34.910 34.910 36.239 -1.329 RESID 70 (V): H 9.200 9.200 8.949 0.251 RESID 71 (L): N 123.130 123.130 121.290 1.840 RESID 71 (L): HA 5.060 5.060 5.038 0.022 RESID 71 (L): C 177.830 177.830 177.161 0.669 RESID 71 (L): CA 53.940 53.940 52.452 1.488 RESID 71 (L): CB 42.850 42.850 42.828 0.022 RESID 71 (L): H 8.120 8.120 8.115 0.005 RESID 72 (R): N 123.490 123.490 124.098 -0.608 RESID 72 (R): HA 4.301 4.301 4.020 0.281 RESID 72 (R): C 175.350 175.350 175.578 -0.228 RESID 72 (R): CA 55.610 55.610 56.999 -1.389 RESID 72 (R): CB 31.350 31.350 30.059 1.291 RESID 72 (R): H 8.580 8.580 8.130 0.450 N HA C CA CB H RESID 3 (I): -2.511 -0.064 -0.622 0.230 0.103 -0.425 RESID 4 (F): -0.693 0.128 0.159 -0.054 -0.787 0.144 RESID 5 (V): -1.068 -0.309 0.370 -0.567 -0.681 -0.053 RESID 6 (K): 0.244 -0.195 1.030 0.470 -0.822 -0.545 RESID 7 (T): 2.552 0.389 0.894 0.653 -0.593 0.215 RESID 8 (L): 1.720 -0.040 0.568 0.259 -0.114 0.313 RESID 9 (T): -3.057 0.040 -0.012 -0.534 -0.437 -0.008 RESID 10 (G): -1.693 ----- -0.226 0.209 ----- 0.079 RESID 11 (K): 0.557 -0.242 0.134 1.482 -0.446 -0.649 RESID 12 (T): 2.004 0.136 -0.212 -0.005 0.281 0.250 RESID 13 (I): -1.666 0.113 0.094 -0.698 -0.071 0.180 RESID 14 (T): -2.176 0.008 -0.001 -0.568 0.111 0.136 RESID 15 (L): -3.981 0.108 -0.714 -0.854 2.250 -0.419 RESID 16 (E): -0.749 -0.220 -0.194 0.371 -0.957 -0.633 RESID 17 (V): -2.511 -0.285 -1.397 -0.253 1.036 -0.022 RESID 18 (E): -2.107 0.208 0.307 0.298 -0.177 -0.145 RESID 19 (P): ----- -0.047 -2.396 0.079 0.121 ----- RESID 20 (S): -5.909 0.088 0.307 -1.226 0.995 -1.179 RESID 21 (D): -1.299 0.068 0.246 0.384 -0.309 0.248 RESID 22 (T): -5.499 0.179 0.531 -1.909 0.587 -0.340 RESID 23 (I): -3.149 -0.074 1.112 -1.365 -1.971 -0.215 RESID 24 (E): 0.464 -0.015 0.089 0.530 -0.972 1.653 RESID 25 (N): 2.830 0.070 0.632 -0.181 -0.191 0.349 RESID 26 (V): 1.222 -0.182 0.132 1.064 -0.565 -0.093 RESID 27 (K): -0.777 0.378 1.419 -0.341 1.484 0.479 RESID 28 (A): 1.211 0.023 1.137 0.489 -0.731 0.200 RESID 29 (K): 1.125 0.141 1.110 0.340 0.916 -0.206 RESID 30 (I): 1.555 -0.234 1.243 1.349 -0.835 0.365 RESID 31 (Q): 1.852 -0.104 0.568 0.559 -0.560 0.898 RESID 32 (D): -0.431 -0.007 -0.761 0.082 -0.186 0.114 RESID 33 (K): -3.087 0.132 -0.047 -0.025 1.204 -0.178 RESID 34 (E): -0.947 0.142 0.506 -1.140 1.137 0.297 RESID 35 (G): -1.008 ----- -0.113 0.678 ----- 0.229 RESID 36 (I): 2.743 -0.230 0.125 0.273 1.335 -1.283 RESID 37 (P): ----- 0.062 0.927 -0.333 0.936 ----- RESID 38 (P): ----- 0.022 0.110 0.632 0.990 ----- RESID 39 (D): -1.775 0.030 -0.767 -1.401 -1.078 -0.138 RESID 40 (Q): 0.144 -0.059 -0.863 0.725 0.327 -0.038 RESID 41 (Q): -1.996 -0.091 0.422 -0.301 2.036 -0.044 RESID 42 (R): 0.624 -0.180 -0.179 1.546 -2.145 -0.276 RESID 43 (L): 0.739 ----- -0.401 -0.676 0.881 0.024 RESID 44 (I): 0.668 -0.184 1.468 -1.064 0.491 0.330 RESID 45 (F): -2.456 0.087 0.091 0.531 0.846 0.383 RESID 46 (A): 2.608 0.026 -0.250 0.121 0.007 -0.018 RESID 47 (G): -1.707 ----- -0.658 0.445 ----- -0.299 RESID 48 (K): -0.305 0.020 -0.910 0.466 1.025 0.263 RESID 49 (Q): 0.565 -0.063 -0.373 -0.166 -0.181 0.105 RESID 50 (L): -2.571 -0.066 -0.296 -0.423 -0.722 -0.098 RESID 51 (E): 0.877 -0.114 -1.067 0.375 0.697 -0.858 RESID 52 (D): -5.128 -0.122 0.139 -0.286 0.105 -0.670 RESID 53 (G): 1.022 ----- 0.026 0.615 ----- 1.119 RESID 54 (R): -1.891 0.036 -0.686 0.036 1.360 -0.145 RESID 55 (T): -3.240 0.136 0.339 -0.104 0.835 -0.285 RESID 56 (L): -4.570 0.261 2.114 0.136 -1.046 -0.279 RESID 57 (S): -1.010 0.209 1.552 -0.983 -0.291 0.507 RESID 58 (D): 2.183 -0.046 0.260 0.505 -0.110 0.284 RESID 59 (Y): -0.361 0.003 -0.207 1.014 1.492 -0.038 RESID 60 (N): -2.752 -0.004 -0.146 -0.107 0.277 0.269 RESID 61 (I): -0.434 -0.602 -0.554 1.397 -1.549 -0.607 RESID 62 (Q): -2.513 -0.162 0.555 0.059 0.354 -0.716 RESID 63 (K): -1.131 -0.194 -0.962 0.367 0.782 -0.006 RESID 64 (E): -5.058 -0.261 -1.018 0.035 -2.479 0.499 RESID 65 (S): -1.419 0.174 -1.651 0.496 0.805 0.137 RESID 66 (T): -1.826 0.091 -0.533 0.383 -0.464 0.314 RESID 67 (L): -0.058 0.287 0.547 -0.375 0.178 0.343 RESID 68 (H): -3.406 -0.143 -1.087 0.848 -1.410 0.352 RESID 69 (L): -6.052 0.192 0.660 -0.231 0.802 0.100 RESID 70 (V): 3.084 -0.129 0.381 0.740 -1.329 0.251 RESID 71 (L): 1.840 0.022 0.669 1.488 0.022 0.005 RESID 72 (R): -0.608 0.281 -0.228 -1.389 1.291 0.450 DATA CS_STAT_INFO N RMS: 2.426 ppm Count: 68 Average Difference: 0.871 +/- 2.281 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 74 Average Difference: -0.023 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.794 ppm Count: 71 Average Difference: -0.063 +/- 0.797 ppm DATA CS_STAT_INFO CA RMS: 0.727 ppm Count: 71 Average Difference: -0.078 +/- 0.728 ppm DATA CS_STAT_INFO CB RMS: 0.973 ppm Count: 67 Average Difference: -0.059 +/- 0.979 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 68 Average Difference: -0.023 +/- 0.473 ppm ############################################################################ For conformer 247: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.649 1.571 RESID 2 (Q): HA 5.249 5.249 5.275 -0.026 RESID 2 (Q): C 175.920 175.920 175.710 0.210 RESID 2 (Q): CA 55.080 55.080 55.426 -0.346 RESID 2 (Q): CB 30.760 30.760 29.462 1.298 RESID 2 (Q): H 8.900 8.900 8.439 0.461 RESID 3 (I): N 115.340 115.340 117.436 -2.096 RESID 3 (I): HA 4.213 4.213 4.578 -0.365 RESID 3 (I): C 172.450 172.450 173.481 -1.031 RESID 3 (I): CA 59.570 59.570 58.999 0.571 RESID 3 (I): CB 42.210 42.210 41.404 0.806 RESID 3 (I): H 8.320 8.320 8.465 -0.145 RESID 4 (F): N 118.110 118.110 120.890 -2.780 RESID 4 (F): HA 5.630 5.630 5.575 0.055 RESID 4 (F): C 175.320 175.320 175.557 -0.237 RESID 4 (F): CA 55.210 55.210 55.368 -0.158 RESID 4 (F): CB 41.480 41.480 41.715 -0.235 RESID 4 (F): H 8.610 8.610 8.275 0.335 RESID 5 (V): N 121.000 121.000 121.983 -0.983 RESID 5 (V): HA 4.725 4.725 4.653 0.072 RESID 5 (V): C 174.870 174.870 174.447 0.423 RESID 5 (V): CA 60.620 60.620 61.322 -0.702 RESID 5 (V): CB 34.230 34.230 34.060 0.170 RESID 5 (V): H 9.300 9.300 9.245 0.055 RESID 6 (K): N 127.520 127.520 129.022 -1.502 RESID 6 (K): HA 5.367 5.367 5.283 0.084 RESID 6 (K): C 177.140 177.140 176.618 0.522 RESID 6 (K): CA 54.520 54.520 54.123 0.397 RESID 6 (K): CB 35.050 35.050 35.538 -0.488 RESID 6 (K): H 8.820 8.820 9.224 -0.404 RESID 7 (T): N 115.400 115.400 118.856 -3.456 RESID 7 (T): HA 4.970 4.970 4.545 0.425 RESID 7 (T): C 176.910 176.910 176.498 0.412 RESID 7 (T): CA 60.470 60.470 61.540 -1.070 RESID 7 (T): CB 70.630 70.630 70.013 0.617 RESID 7 (T): H 8.730 8.730 8.710 0.020 RESID 8 (L): N 121.330 121.330 123.116 -1.786 RESID 8 (L): HA 4.310 4.310 4.181 0.129 RESID 8 (L): C 178.800 178.800 178.023 0.777 RESID 8 (L): CA 57.580 57.580 58.294 -0.714 RESID 8 (L): CB 41.970 41.970 41.839 0.131 RESID 8 (L): H 9.100 9.100 8.379 0.721 RESID 9 (T): N 105.590 105.590 107.089 -1.499 RESID 9 (T): HA 4.428 4.428 4.277 0.151 RESID 9 (T): C 175.520 175.520 175.315 0.205 RESID 9 (T): CA 61.400 61.400 62.685 -1.285 RESID 9 (T): CB 69.140 69.140 68.676 0.464 RESID 9 (T): H 7.630 7.630 7.912 -0.282 RESID 10 (G): N 108.890 108.890 109.838 -0.948 RESID 10 (G): C 174.070 174.070 173.689 0.381 RESID 10 (G): CA 45.460 45.460 44.694 0.766 RESID 10 (G): H 7.810 7.810 7.659 0.151 RESID 11 (K): N 121.600 121.600 122.891 -1.291 RESID 11 (K): HA 4.361 4.361 4.466 -0.105 RESID 11 (K): C 175.940 175.940 175.673 0.267 RESID 11 (K): CA 56.280 56.280 56.043 0.237 RESID 11 (K): CB 33.200 33.200 33.712 -0.512 RESID 11 (K): H 7.280 7.280 8.148 -0.868 RESID 12 (T): N 120.440 120.440 117.258 3.182 RESID 12 (T): HA 5.046 5.046 5.308 -0.262 RESID 12 (T): C 174.320 174.320 174.934 -0.614 RESID 12 (T): CA 62.390 62.390 60.586 1.804 RESID 12 (T): CB 69.910 69.910 69.996 -0.086 RESID 12 (T): H 8.650 8.650 8.228 0.422 RESID 13 (I): N 127.110 127.110 118.377 8.733 RESID 13 (I): HA 4.544 4.544 4.697 -0.153 RESID 13 (I): C 175.220 175.220 174.979 0.241 RESID 13 (I): CA 59.980 59.980 59.348 0.632 RESID 13 (I): CB 40.950 40.950 41.273 -0.322 RESID 13 (I): H 9.450 9.450 9.076 0.374 RESID 14 (T): N 121.520 121.520 120.897 0.623 RESID 14 (T): HA 4.964 4.964 4.820 0.144 RESID 14 (T): C 173.790 173.790 173.884 -0.094 RESID 14 (T): CA 61.940 61.940 62.162 -0.222 RESID 14 (T): CB 69.650 69.650 69.518 0.132 RESID 14 (T): H 8.710 8.710 8.489 0.221 RESID 15 (L): N 124.800 124.800 127.313 -2.513 RESID 15 (L): HA 4.780 4.780 4.748 0.032 RESID 15 (L): C 174.670 174.670 175.246 -0.576 RESID 15 (L): CA 52.830 52.830 53.472 -0.642 RESID 15 (L): CB 47.070 47.070 45.473 1.597 RESID 15 (L): H 8.710 8.710 8.673 0.037 RESID 16 (E): N 122.160 122.160 122.919 -0.759 RESID 16 (E): HA 4.917 4.917 4.960 -0.043 RESID 16 (E): C 175.860 175.860 175.864 -0.004 RESID 16 (E): CA 54.820 54.820 55.239 -0.419 RESID 16 (E): CB 29.450 29.450 30.341 -0.891 RESID 16 (E): H 8.140 8.140 8.595 -0.455 RESID 17 (V): N 117.210 117.210 121.195 -3.985 RESID 17 (V): HA 4.714 4.714 4.634 0.080 RESID 17 (V): C 174.160 174.160 175.133 -0.973 RESID 17 (V): CA 58.430 58.430 58.690 -0.260 RESID 17 (V): CB 36.400 36.400 34.928 1.472 RESID 17 (V): H 8.900 8.900 8.500 0.400 RESID 18 (E): N 118.990 118.990 119.008 -0.018 RESID 18 (E): HA 5.079 5.079 4.855 0.224 RESID 18 (E): C 176.160 176.160 175.668 0.492 RESID 18 (E): CA 52.720 52.720 52.695 0.025 RESID 18 (E): CB 30.310 30.310 29.871 0.439 RESID 18 (E): H 8.640 8.640 8.115 0.525 RESID 19 (P): HA 4.141 4.141 4.233 -0.092 RESID 19 (P): C 175.310 175.310 178.007 -2.697 RESID 19 (P): CA 65.470 65.470 65.628 -0.158 RESID 19 (P): CB 31.950 31.950 31.973 -0.023 RESID 20 (S): N 103.400 103.400 108.761 -5.361 RESID 20 (S): HA 4.370 4.370 4.294 0.076 RESID 20 (S): C 174.660 174.660 174.842 -0.182 RESID 20 (S): CA 57.400 57.400 59.269 -1.869 RESID 20 (S): CB 63.370 63.370 62.619 0.751 RESID 20 (S): H 7.040 7.040 8.127 -1.087 RESID 21 (D): N 123.480 123.480 124.609 -1.129 RESID 21 (D): HA 4.695 4.695 4.680 0.015 RESID 21 (D): C 176.360 176.360 176.135 0.225 RESID 21 (D): CA 55.700 55.700 55.236 0.464 RESID 21 (D): CB 40.800 40.800 41.631 -0.831 RESID 21 (D): H 8.030 8.030 7.727 0.303 RESID 22 (T): N 108.800 108.800 111.626 -2.826 RESID 22 (T): HA 4.920 4.920 5.047 -0.127 RESID 22 (T): C 176.750 176.750 176.190 0.560 RESID 22 (T): CA 59.690 59.690 60.528 -0.838 RESID 22 (T): CB 71.200 71.200 71.327 -0.127 RESID 22 (T): H 7.900 7.900 7.963 -0.063 RESID 23 (I): N 121.190 121.190 122.489 -1.299 RESID 23 (I): HA 3.657 3.657 3.730 -0.073 RESID 23 (I): C 179.040 179.040 177.694 1.346 RESID 23 (I): CA 62.260 62.260 62.785 -0.525 RESID 23 (I): CB 34.350 34.350 36.225 -1.875 RESID 23 (I): H 8.560 8.560 8.590 -0.030 RESID 24 (E): N 120.830 120.830 120.862 -0.032 RESID 24 (E): HA 3.917 3.917 3.831 0.086 RESID 24 (E): C 178.640 178.640 178.662 -0.022 RESID 24 (E): CA 60.220 60.220 60.067 0.153 RESID 24 (E): CB 28.280 28.280 29.404 -1.124 RESID 24 (E): H 9.760 9.760 7.911 1.849 RESID 25 (N): N 120.570 120.570 117.288 3.282 RESID 25 (N): HA 4.525 4.525 4.497 0.028 RESID 25 (N): C 178.380 178.380 178.001 0.379 RESID 25 (N): CA 56.060 56.060 56.101 -0.041 RESID 25 (N): CB 38.450 38.450 38.915 -0.465 RESID 25 (N): H 7.920 7.920 7.860 0.060 RESID 26 (V): N 121.710 121.710 121.076 0.634 RESID 26 (V): HA 3.397 3.397 3.579 -0.182 RESID 26 (V): C 177.950 177.950 177.395 0.555 RESID 26 (V): CA 67.660 67.660 66.558 1.102 RESID 26 (V): CB 30.840 30.840 31.734 -0.894 RESID 26 (V): H 8.070 8.070 7.984 0.086 RESID 27 (K): N 118.860 118.860 120.897 -2.037 RESID 27 (K): HA 4.580 4.580 4.063 0.517 RESID 27 (K): C 180.550 180.550 178.778 1.772 RESID 27 (K): CA 59.250 59.250 59.799 -0.549 RESID 27 (K): CB 33.730 33.730 32.378 1.352 RESID 27 (K): H 8.560 8.560 8.521 0.039 RESID 28 (A): N 123.440 123.440 119.970 3.470 RESID 28 (A): HA 4.160 4.160 4.153 0.007 RESID 28 (A): C 180.300 180.300 179.508 0.792 RESID 28 (A): CA 55.370 55.370 54.914 0.456 RESID 28 (A): CB 17.710 17.710 18.482 -0.772 RESID 28 (A): H 8.060 8.060 7.998 0.062 RESID 29 (K): N 119.940 119.940 119.336 0.604 RESID 29 (K): HA 4.207 4.207 4.050 0.157 RESID 29 (K): C 180.320 180.320 179.047 1.273 RESID 29 (K): CA 59.650 59.650 59.284 0.366 RESID 29 (K): CB 33.290 33.290 32.306 0.984 RESID 29 (K): H 7.850 7.850 7.549 0.301 RESID 30 (I): N 121.080 121.080 120.999 0.081 RESID 30 (I): HA 3.507 3.507 3.591 -0.084 RESID 30 (I): C 178.310 178.310 177.315 0.995 RESID 30 (I): CA 66.150 66.150 65.518 0.632 RESID 30 (I): CB 36.800 36.800 37.732 -0.932 RESID 30 (I): H 8.280 8.280 8.308 -0.028 RESID 31 (Q): N 123.490 123.490 120.728 2.762 RESID 31 (Q): HA 3.829 3.829 4.059 -0.230 RESID 31 (Q): C 178.890 178.890 178.377 0.513 RESID 31 (Q): CA 60.000 60.000 59.028 0.973 RESID 31 (Q): CB 27.720 27.720 28.443 -0.723 RESID 31 (Q): H 8.580 8.580 8.060 0.520 RESID 32 (D): N 119.360 119.360 119.903 -0.543 RESID 32 (D): HA 4.354 4.354 4.395 -0.041 RESID 32 (D): C 177.250 177.250 177.937 -0.687 RESID 32 (D): CA 57.190 57.190 56.771 0.419 RESID 32 (D): CB 40.580 40.580 40.887 -0.307 RESID 32 (D): H 8.010 8.010 8.026 -0.016 RESID 33 (K): N 115.130 115.130 118.001 -2.871 RESID 33 (K): HA 4.337 4.337 4.194 0.143 RESID 33 (K): C 177.870 177.870 177.902 -0.032 RESID 33 (K): CA 58.050 58.050 58.479 -0.429 RESID 33 (K): CB 34.170 34.170 33.122 1.048 RESID 33 (K): H 7.430 7.430 7.775 -0.345 RESID 34 (E): N 113.870 113.870 114.731 -0.861 RESID 34 (E): HA 4.625 4.625 4.502 0.123 RESID 34 (E): C 177.840 177.840 176.909 0.931 RESID 34 (E): CA 55.170 55.170 56.131 -0.961 RESID 34 (E): CB 32.660 32.660 31.456 1.204 RESID 34 (E): H 8.740 8.740 8.032 0.708 RESID 35 (G): N 108.650 108.650 108.365 0.285 RESID 35 (G): C 173.960 173.960 174.507 -0.547 RESID 35 (G): CA 46.080 46.080 45.494 0.586 RESID 35 (G): H 8.530 8.530 8.094 0.436 RESID 36 (I): N 119.880 119.880 122.978 -3.098 RESID 36 (I): HA 4.445 4.445 4.218 0.227 RESID 36 (I): C 173.590 173.590 174.451 -0.861 RESID 36 (I): CA 57.750 57.750 58.567 -0.817 RESID 36 (I): CB 40.580 40.580 38.038 2.542 RESID 36 (I): H 6.150 6.150 7.772 -1.622 RESID 37 (P): HA 4.634 4.634 4.512 0.122 RESID 37 (P): C 176.940 176.940 176.029 0.911 RESID 37 (P): CA 61.660 61.660 62.208 -0.548 RESID 37 (P): CB 31.850 31.850 31.170 0.680 RESID 38 (P): HA 4.117 4.117 4.100 0.017 RESID 38 (P): C 178.320 178.320 178.860 -0.540 RESID 38 (P): CA 66.260 66.260 65.961 0.299 RESID 38 (P): CB 32.890 32.890 31.853 1.037 RESID 39 (D): N 113.380 113.380 116.044 -2.664 RESID 39 (D): HA 4.430 4.430 4.313 0.117 RESID 39 (D): C 177.090 177.090 178.107 -1.017 RESID 39 (D): CA 55.640 55.640 57.033 -1.393 RESID 39 (D): CB 39.540 39.540 40.370 -0.830 RESID 39 (D): H 8.550 8.550 8.669 -0.119 RESID 40 (Q): N 116.780 116.780 116.598 0.182 RESID 40 (Q): HA 4.464 4.464 4.195 0.269 RESID 40 (Q): C 175.380 175.380 176.634 -1.254 RESID 40 (Q): CA 55.640 55.640 56.732 -1.092 RESID 40 (Q): CB 30.140 30.140 29.012 1.128 RESID 40 (Q): H 7.820 7.820 8.079 -0.259 RESID 41 (Q): N 117.720 117.720 118.988 -1.268 RESID 41 (Q): HA 4.244 4.244 4.295 -0.051 RESID 41 (Q): C 176.300 176.300 175.805 0.495 RESID 41 (Q): CA 56.470 56.470 56.545 -0.075 RESID 41 (Q): CB 31.650 31.650 29.586 2.064 RESID 41 (Q): H 7.480 7.480 7.694 -0.214 RESID 42 (R): N 122.680 122.680 123.391 -0.711 RESID 42 (R): HA 4.500 4.500 4.617 -0.117 RESID 42 (R): C 174.050 174.050 174.592 -0.542 RESID 42 (R): CA 55.050 55.050 54.898 0.152 RESID 42 (R): CB 31.750 31.750 32.742 -0.992 RESID 42 (R): H 8.530 8.530 8.810 -0.280 RESID 43 (L): N 124.040 124.040 126.092 -2.052 RESID 43 (L): C 175.290 175.290 175.359 -0.069 RESID 43 (L): CA 52.980 52.980 54.076 -1.096 RESID 43 (L): CB 45.790 45.790 43.252 2.538 RESID 43 (L): H 8.820 8.820 8.916 -0.096 RESID 44 (I): N 121.920 121.920 121.858 0.062 RESID 44 (I): HA 4.992 4.992 5.080 -0.088 RESID 44 (I): C 176.060 176.060 174.069 1.991 RESID 44 (I): CA 58.980 58.980 60.304 -1.325 RESID 44 (I): CB 41.420 41.420 42.295 -0.875 RESID 44 (I): H 9.030 9.030 8.681 0.349 RESID 45 (F): N 125.390 125.390 126.802 -1.412 RESID 45 (F): HA 5.045 5.045 5.048 -0.003 RESID 45 (F): C 174.470 174.470 174.421 0.049 RESID 45 (F): CA 57.020 57.020 56.470 0.550 RESID 45 (F): CB 43.760 43.760 42.514 1.246 RESID 45 (F): H 8.830 8.830 9.067 -0.237 RESID 46 (A): N 132.200 132.200 131.061 1.139 RESID 46 (A): HA 3.690 3.690 3.630 0.060 RESID 46 (A): C 177.290 177.290 177.197 0.093 RESID 46 (A): CA 52.540 52.540 52.649 -0.109 RESID 46 (A): CB 16.570 16.570 16.744 -0.174 RESID 46 (A): H 8.810 8.810 9.046 -0.236 RESID 47 (G): N 102.340 102.340 103.598 -1.258 RESID 47 (G): C 173.810 173.810 174.293 -0.483 RESID 47 (G): CA 45.350 45.350 45.277 0.073 RESID 47 (G): H 8.130 8.130 8.488 -0.358 RESID 48 (K): N 121.570 121.570 121.088 0.482 RESID 48 (K): HA 4.622 4.622 4.579 0.043 RESID 48 (K): C 174.700 174.700 175.836 -1.136 RESID 48 (K): CA 54.550 54.550 54.985 -0.435 RESID 48 (K): CB 34.530 34.530 34.140 0.390 RESID 48 (K): H 7.980 7.980 7.866 0.114 RESID 49 (Q): N 122.410 122.410 123.210 -0.800 RESID 49 (Q): HA 4.560 4.560 4.149 0.411 RESID 49 (Q): C 175.670 175.670 175.703 -0.033 RESID 49 (Q): CA 55.740 55.740 56.507 -0.767 RESID 49 (Q): CB 29.000 29.000 28.966 0.034 RESID 49 (Q): H 8.600 8.600 8.615 -0.015 RESID 50 (L): N 125.520 125.520 128.225 -2.705 RESID 50 (L): HA 4.090 4.090 4.179 -0.089 RESID 50 (L): C 176.660 176.660 176.347 0.313 RESID 50 (L): CA 54.240 54.240 54.201 0.039 RESID 50 (L): CB 41.570 41.570 41.892 -0.322 RESID 50 (L): H 8.530 8.530 8.597 -0.067 RESID 51 (E): N 122.940 122.940 124.714 -1.774 RESID 51 (E): HA 4.488 4.488 4.580 -0.092 RESID 51 (E): C 175.870 175.870 177.081 -1.211 RESID 51 (E): CA 55.960 55.960 55.407 0.552 RESID 51 (E): CB 31.570 31.570 31.330 0.240 RESID 51 (E): H 8.400 8.400 8.658 -0.258 RESID 52 (D): N 120.030 120.030 125.981 -5.951 RESID 52 (D): HA 4.359 4.359 4.293 0.066 RESID 52 (D): C 177.330 177.330 178.220 -0.890 RESID 52 (D): CA 56.960 56.960 57.532 -0.572 RESID 52 (D): CB 40.850 40.850 40.452 0.398 RESID 52 (D): H 8.160 8.160 8.989 -0.829 RESID 53 (G): N 106.660 106.660 106.973 -0.313 RESID 53 (G): C 174.870 174.870 173.982 0.888 RESID 53 (G): CA 45.170 45.170 45.061 0.109 RESID 53 (G): H 9.390 9.390 8.645 0.745 RESID 54 (R): N 119.050 119.050 120.205 -1.155 RESID 54 (R): HA 4.695 4.695 4.622 0.073 RESID 54 (R): C 175.350 175.350 175.205 0.145 RESID 54 (R): CA 54.390 54.390 54.480 -0.090 RESID 54 (R): CB 32.650 32.650 33.421 -0.771 RESID 54 (R): H 7.460 7.460 7.557 -0.097 RESID 55 (T): N 108.400 108.400 111.622 -3.222 RESID 55 (T): HA 5.240 5.240 5.095 0.145 RESID 55 (T): C 176.560 176.560 176.054 0.506 RESID 55 (T): CA 59.690 59.690 60.432 -0.743 RESID 55 (T): CB 72.260 72.260 70.725 1.535 RESID 55 (T): H 8.730 8.730 8.819 -0.089 RESID 56 (L): N 117.920 117.920 121.100 -3.180 RESID 56 (L): HA 4.060 4.060 4.039 0.021 RESID 56 (L): C 180.810 180.810 178.512 2.298 RESID 56 (L): CA 58.710 58.710 58.392 0.318 RESID 56 (L): CB 40.370 40.370 41.603 -1.233 RESID 56 (L): H 8.140 8.140 8.778 -0.638 RESID 57 (S): N 113.330 113.330 114.685 -1.355 RESID 57 (S): HA 4.370 4.370 4.303 0.067 RESID 57 (S): C 178.310 178.310 176.760 1.550 RESID 57 (S): CA 61.080 61.080 62.012 -0.932 RESID 57 (S): CB 62.530 62.530 62.890 -0.360 RESID 57 (S): H 8.470 8.470 8.076 0.394 RESID 58 (D): N 124.190 124.190 122.800 1.390 RESID 58 (D): HA 4.296 4.296 4.337 -0.041 RESID 58 (D): C 177.400 177.400 177.314 0.086 RESID 58 (D): CA 57.180 57.180 56.967 0.213 RESID 58 (D): CB 40.100 40.100 40.525 -0.425 RESID 58 (D): H 7.930 7.930 7.823 0.107 RESID 59 (Y): N 115.510 115.510 115.222 0.288 RESID 59 (Y): HA 4.670 4.670 4.624 0.046 RESID 59 (Y): C 174.700 174.700 174.949 -0.249 RESID 59 (Y): CA 58.250 58.250 57.966 0.284 RESID 59 (Y): CB 40.070 40.070 38.696 1.375 RESID 59 (Y): H 7.250 7.250 7.480 -0.230 RESID 60 (N): N 115.900 115.900 118.088 -2.188 RESID 60 (N): HA 4.355 4.355 4.388 -0.033 RESID 60 (N): C 174.340 174.340 174.984 -0.644 RESID 60 (N): CA 54.120 54.120 54.064 0.056 RESID 60 (N): CB 37.410 37.410 37.284 0.126 RESID 60 (N): H 8.150 8.150 7.709 0.441 RESID 61 (I): N 118.600 118.600 119.379 -0.779 RESID 61 (I): HA 3.393 3.393 3.666 -0.273 RESID 61 (I): C 174.610 174.610 175.227 -0.617 RESID 61 (I): CA 62.420 62.420 61.876 0.544 RESID 61 (I): CB 36.740 36.740 37.691 -0.951 RESID 61 (I): H 7.250 7.250 8.062 -0.812 RESID 62 (Q): N 124.740 124.740 124.496 0.244 RESID 62 (Q): HA 4.506 4.506 4.789 -0.283 RESID 62 (Q): C 175.970 175.970 175.187 0.783 RESID 62 (Q): CA 53.660 53.660 53.309 0.351 RESID 62 (Q): CB 31.650 31.650 32.112 -0.462 RESID 62 (Q): H 7.610 7.610 7.945 -0.335 RESID 63 (K): N 120.300 120.300 123.198 -2.898 RESID 63 (K): HA 4.001 4.001 3.847 0.154 RESID 63 (K): C 175.810 175.810 176.913 -1.103 RESID 63 (K): CA 57.790 57.790 58.466 -0.676 RESID 63 (K): CB 32.650 32.650 32.120 0.531 RESID 63 (K): H 8.490 8.490 8.593 -0.103 RESID 64 (E): N 113.950 113.950 121.646 -7.696 RESID 64 (E): HA 3.465 3.465 3.876 -0.411 RESID 64 (E): C 175.250 175.250 175.946 -0.696 RESID 64 (E): CA 57.890 57.890 57.939 -0.049 RESID 64 (E): CB 25.900 25.900 28.584 -2.684 RESID 64 (E): H 9.280 9.280 9.014 0.266 RESID 65 (S): N 114.730 114.730 115.818 -1.088 RESID 65 (S): HA 4.640 4.640 4.450 0.190 RESID 65 (S): C 172.160 172.160 173.720 -1.560 RESID 65 (S): CA 60.890 60.890 60.743 0.147 RESID 65 (S): CB 64.910 64.910 64.111 0.799 RESID 65 (S): H 7.670 7.670 7.428 0.241 RESID 66 (T): N 117.110 117.110 119.936 -2.826 RESID 66 (T): HA 5.270 5.270 5.208 0.062 RESID 66 (T): C 173.950 173.950 174.169 -0.219 RESID 66 (T): CA 62.340 62.340 61.963 0.377 RESID 66 (T): CB 70.080 70.080 70.641 -0.561 RESID 66 (T): H 8.730 8.730 8.531 0.199 RESID 67 (L): N 127.110 127.110 127.133 -0.023 RESID 67 (L): HA 5.060 5.060 5.001 0.059 RESID 67 (L): C 175.770 175.770 175.284 0.486 RESID 67 (L): CA 53.900 53.900 54.015 -0.115 RESID 67 (L): CB 44.260 44.260 44.148 0.112 RESID 67 (L): H 9.410 9.410 9.102 0.308 RESID 68 (H): N 118.380 118.380 122.439 -4.059 RESID 68 (H): HA 5.240 5.240 5.279 -0.039 RESID 68 (H): C 173.150 173.150 173.561 -0.411 RESID 68 (H): CA 55.000 55.000 54.421 0.579 RESID 68 (H): CB 30.530 30.530 32.559 -2.029 RESID 68 (H): H 9.230 9.230 9.310 -0.080 RESID 69 (L): N 124.460 124.460 130.306 -5.846 RESID 69 (L): HA 5.190 5.190 4.908 0.282 RESID 69 (L): C 175.270 175.270 174.178 1.092 RESID 69 (L): CA 53.890 53.890 53.374 0.516 RESID 69 (L): CB 44.380 44.380 44.059 0.321 RESID 69 (L): H 8.340 8.340 8.297 0.043 RESID 70 (V): N 126.940 126.940 127.172 -0.232 RESID 70 (V): HA 4.350 4.350 4.490 -0.140 RESID 70 (V): C 174.000 174.000 174.538 -0.538 RESID 70 (V): CA 60.800 60.800 60.980 -0.180 RESID 70 (V): CB 34.910 34.910 34.378 0.532 RESID 70 (V): H 9.200 9.200 8.913 0.287 RESID 71 (L): N 123.130 123.130 124.483 -1.353 RESID 71 (L): HA 5.060 5.060 4.862 0.198 RESID 71 (L): C 177.830 177.830 177.317 0.513 RESID 71 (L): CA 53.940 53.940 52.615 1.325 RESID 71 (L): CB 42.850 42.850 43.509 -0.659 RESID 71 (L): H 8.120 8.120 8.492 -0.372 RESID 72 (R): N 123.490 123.490 121.296 2.194 RESID 72 (R): HA 4.301 4.301 4.199 0.102 RESID 72 (R): C 175.350 175.350 175.809 -0.459 RESID 72 (R): CA 55.610 55.610 56.508 -0.898 RESID 72 (R): CB 31.350 31.350 30.473 0.877 RESID 72 (R): H 8.580 8.580 8.160 0.420 N HA C CA CB H RESID 3 (I): -2.096 -0.365 -1.031 0.571 0.806 -0.145 RESID 4 (F): -2.780 0.055 -0.237 -0.158 -0.235 0.335 RESID 5 (V): -0.983 0.072 0.423 -0.702 0.170 0.055 RESID 6 (K): -1.502 0.084 0.522 0.397 -0.488 -0.404 RESID 7 (T): -3.456 0.425 0.412 -1.070 0.617 0.020 RESID 8 (L): -1.786 0.129 0.777 -0.714 0.131 0.721 RESID 9 (T): -1.499 0.151 0.205 -1.285 0.464 -0.282 RESID 10 (G): -0.948 ----- 0.381 0.766 ----- 0.151 RESID 11 (K): -1.291 -0.105 0.267 0.237 -0.512 -0.868 RESID 12 (T): 3.182 -0.262 -0.614 1.804 -0.086 0.422 RESID 13 (I): 8.733 -0.153 0.241 0.632 -0.322 0.374 RESID 14 (T): 0.623 0.144 -0.094 -0.222 0.132 0.221 RESID 15 (L): -2.513 0.032 -0.576 -0.642 1.597 0.037 RESID 16 (E): -0.759 -0.043 -0.004 -0.419 -0.891 -0.455 RESID 17 (V): -3.985 0.080 -0.973 -0.260 1.472 0.400 RESID 18 (E): -0.018 0.224 0.492 0.025 0.439 0.525 RESID 19 (P): ----- -0.092 -2.697 -0.158 -0.023 ----- RESID 20 (S): -5.361 0.076 -0.182 -1.869 0.751 -1.087 RESID 21 (D): -1.129 0.015 0.225 0.464 -0.831 0.303 RESID 22 (T): -2.826 -0.127 0.560 -0.838 -0.127 -0.063 RESID 23 (I): -1.299 -0.073 1.346 -0.525 -1.875 -0.030 RESID 24 (E): -0.032 0.086 -0.022 0.153 -1.124 1.849 RESID 25 (N): 3.282 0.028 0.379 -0.041 -0.465 0.060 RESID 26 (V): 0.634 -0.182 0.555 1.102 -0.894 0.086 RESID 27 (K): -2.037 0.517 1.772 -0.549 1.352 0.039 RESID 28 (A): 3.470 0.007 0.792 0.456 -0.772 0.062 RESID 29 (K): 0.604 0.157 1.273 0.366 0.984 0.301 RESID 30 (I): 0.081 -0.084 0.995 0.632 -0.932 -0.028 RESID 31 (Q): 2.762 -0.230 0.513 0.973 -0.723 0.520 RESID 32 (D): -0.543 -0.041 -0.687 0.419 -0.307 -0.016 RESID 33 (K): -2.871 0.143 -0.032 -0.429 1.048 -0.345 RESID 34 (E): -0.861 0.123 0.931 -0.961 1.204 0.708 RESID 35 (G): 0.285 ----- -0.547 0.586 ----- 0.436 RESID 36 (I): -3.098 0.227 -0.861 -0.817 2.542 -1.622 RESID 37 (P): ----- 0.122 0.911 -0.548 0.680 ----- RESID 38 (P): ----- 0.017 -0.540 0.299 1.037 ----- RESID 39 (D): -2.664 0.117 -1.017 -1.393 -0.830 -0.119 RESID 40 (Q): 0.182 0.269 -1.254 -1.092 1.128 -0.259 RESID 41 (Q): -1.268 -0.051 0.495 -0.075 2.064 -0.214 RESID 42 (R): -0.711 -0.117 -0.542 0.152 -0.992 -0.280 RESID 43 (L): -2.052 ----- -0.069 -1.096 2.538 -0.096 RESID 44 (I): 0.062 -0.088 1.991 -1.325 -0.875 0.349 RESID 45 (F): -1.412 -0.003 0.049 0.550 1.246 -0.237 RESID 46 (A): 1.139 0.060 0.093 -0.109 -0.174 -0.236 RESID 47 (G): -1.258 ----- -0.483 0.073 ----- -0.358 RESID 48 (K): 0.482 0.043 -1.136 -0.435 0.390 0.114 RESID 49 (Q): -0.800 0.411 -0.033 -0.767 0.034 -0.015 RESID 50 (L): -2.705 -0.089 0.313 0.039 -0.322 -0.067 RESID 51 (E): -1.774 -0.092 -1.211 0.552 0.240 -0.258 RESID 52 (D): -5.951 0.066 -0.890 -0.572 0.398 -0.829 RESID 53 (G): -0.313 ----- 0.888 0.109 ----- 0.745 RESID 54 (R): -1.155 0.073 0.145 -0.090 -0.771 -0.097 RESID 55 (T): -3.222 0.145 0.506 -0.743 1.535 -0.089 RESID 56 (L): -3.180 0.021 2.298 0.318 -1.233 -0.638 RESID 57 (S): -1.355 0.067 1.550 -0.932 -0.360 0.394 RESID 58 (D): 1.390 -0.041 0.086 0.213 -0.425 0.107 RESID 59 (Y): 0.288 0.046 -0.249 0.284 1.375 -0.230 RESID 60 (N): -2.188 -0.033 -0.644 0.056 0.126 0.441 RESID 61 (I): -0.779 -0.273 -0.617 0.544 -0.951 -0.812 RESID 62 (Q): 0.244 -0.283 0.783 0.351 -0.462 -0.335 RESID 63 (K): -2.898 0.154 -1.103 -0.676 0.531 -0.103 RESID 64 (E): -7.696 -0.411 -0.696 -0.049 -2.684 0.266 RESID 65 (S): -1.088 0.190 -1.560 0.147 0.799 0.241 RESID 66 (T): -2.826 0.062 -0.219 0.377 -0.561 0.199 RESID 67 (L): -0.023 0.059 0.486 -0.115 0.112 0.308 RESID 68 (H): -4.059 -0.039 -0.411 0.579 -2.029 -0.080 RESID 69 (L): -5.846 0.282 1.092 0.516 0.321 0.043 RESID 70 (V): -0.232 -0.140 -0.538 -0.180 0.532 0.287 RESID 71 (L): -1.353 0.198 0.513 1.325 -0.659 -0.372 RESID 72 (R): 2.194 0.102 -0.459 -0.898 0.877 0.420 DATA CS_STAT_INFO N RMS: 2.634 ppm Count: 68 Average Difference: 1.048 +/- 2.434 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 74 Average Difference: -0.064 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.860 ppm Count: 71 Average Difference: -0.046 +/- 0.865 ppm DATA CS_STAT_INFO CA RMS: 0.690 ppm Count: 71 Average Difference: 0.099 +/- 0.688 ppm DATA CS_STAT_INFO CB RMS: 1.024 ppm Count: 67 Average Difference: -0.105 +/- 1.027 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 68 Average Difference: -0.014 +/- 0.482 ppm ############################################################################ For conformer 248: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.086 3.134 RESID 2 (Q): HA 5.249 5.249 5.089 0.160 RESID 2 (Q): C 175.920 175.920 174.652 1.268 RESID 2 (Q): CA 55.080 55.080 54.573 0.507 RESID 2 (Q): CB 30.760 30.760 30.247 0.513 RESID 2 (Q): H 8.900 8.900 8.190 0.710 RESID 3 (I): N 115.340 115.340 115.477 -0.137 RESID 3 (I): HA 4.213 4.213 4.150 0.063 RESID 3 (I): C 172.450 172.450 173.432 -0.982 RESID 3 (I): CA 59.570 59.570 59.700 -0.130 RESID 3 (I): CB 42.210 42.210 42.228 -0.018 RESID 3 (I): H 8.320 8.320 8.461 -0.141 RESID 4 (F): N 118.110 118.110 119.577 -1.467 RESID 4 (F): HA 5.630 5.630 5.414 0.216 RESID 4 (F): C 175.320 175.320 175.237 0.083 RESID 4 (F): CA 55.210 55.210 55.246 -0.036 RESID 4 (F): CB 41.480 41.480 41.044 0.437 RESID 4 (F): H 8.610 8.610 8.468 0.142 RESID 5 (V): N 121.000 121.000 124.136 -3.136 RESID 5 (V): HA 4.725 4.725 4.799 -0.074 RESID 5 (V): C 174.870 174.870 175.106 -0.236 RESID 5 (V): CA 60.620 60.620 61.136 -0.516 RESID 5 (V): CB 34.230 34.230 33.184 1.046 RESID 5 (V): H 9.300 9.300 9.398 -0.098 RESID 6 (K): N 127.520 127.520 128.224 -0.704 RESID 6 (K): HA 5.367 5.367 5.326 0.041 RESID 6 (K): C 177.140 177.140 176.173 0.967 RESID 6 (K): CA 54.520 54.520 54.506 0.014 RESID 6 (K): CB 35.050 35.050 34.913 0.137 RESID 6 (K): H 8.820 8.820 9.165 -0.345 RESID 7 (T): N 115.400 115.400 113.985 1.415 RESID 7 (T): HA 4.970 4.970 4.784 0.186 RESID 7 (T): C 176.910 176.910 175.535 1.375 RESID 7 (T): CA 60.470 60.470 59.778 0.692 RESID 7 (T): CB 70.630 70.630 70.928 -0.298 RESID 7 (T): H 8.730 8.730 8.467 0.263 RESID 8 (L): N 121.330 121.330 119.864 1.466 RESID 8 (L): HA 4.310 4.310 4.630 -0.320 RESID 8 (L): C 178.800 178.800 177.387 1.413 RESID 8 (L): CA 57.580 57.580 55.584 1.996 RESID 8 (L): CB 41.970 41.970 42.282 -0.312 RESID 8 (L): H 9.100 9.100 8.497 0.603 RESID 9 (T): N 105.590 105.590 109.722 -4.132 RESID 9 (T): HA 4.428 4.428 4.380 0.048 RESID 9 (T): C 175.520 175.520 175.610 -0.090 RESID 9 (T): CA 61.400 61.400 61.934 -0.534 RESID 9 (T): CB 69.140 69.140 69.790 -0.650 RESID 9 (T): H 7.630 7.630 7.675 -0.045 RESID 10 (G): N 108.890 108.890 111.502 -2.612 RESID 10 (G): C 174.070 174.070 173.611 0.459 RESID 10 (G): CA 45.460 45.460 44.747 0.713 RESID 10 (G): H 7.810 7.810 8.106 -0.296 RESID 11 (K): N 121.600 121.600 120.539 1.061 RESID 11 (K): HA 4.361 4.361 4.706 -0.345 RESID 11 (K): C 175.940 175.940 175.760 0.180 RESID 11 (K): CA 56.280 56.280 54.489 1.791 RESID 11 (K): CB 33.200 33.200 34.015 -0.815 RESID 11 (K): H 7.280 7.280 7.525 -0.245 RESID 12 (T): N 120.440 120.440 120.482 -0.042 RESID 12 (T): HA 5.046 5.046 4.582 0.465 RESID 12 (T): C 174.320 174.320 174.559 -0.239 RESID 12 (T): CA 62.390 62.390 62.652 -0.262 RESID 12 (T): CB 69.910 69.910 69.099 0.811 RESID 12 (T): H 8.650 8.650 8.439 0.211 RESID 13 (I): N 127.110 127.110 129.873 -2.763 RESID 13 (I): HA 4.544 4.544 4.328 0.216 RESID 13 (I): C 175.220 175.220 175.340 -0.120 RESID 13 (I): CA 59.980 59.980 60.679 -0.699 RESID 13 (I): CB 40.950 40.950 39.788 1.162 RESID 13 (I): H 9.450 9.450 9.187 0.263 RESID 14 (T): N 121.520 121.520 123.470 -1.950 RESID 14 (T): HA 4.964 4.964 5.097 -0.133 RESID 14 (T): C 173.790 173.790 173.947 -0.157 RESID 14 (T): CA 61.940 61.940 61.878 0.062 RESID 14 (T): CB 69.650 69.650 69.697 -0.047 RESID 14 (T): H 8.710 8.710 8.599 0.111 RESID 15 (L): N 124.800 124.800 128.180 -3.380 RESID 15 (L): HA 4.780 4.780 4.712 0.068 RESID 15 (L): C 174.670 174.670 175.317 -0.647 RESID 15 (L): CA 52.830 52.830 53.744 -0.914 RESID 15 (L): CB 47.070 47.070 44.747 2.323 RESID 15 (L): H 8.710 8.710 8.924 -0.214 RESID 16 (E): N 122.160 122.160 124.123 -1.963 RESID 16 (E): HA 4.917 4.917 5.125 -0.208 RESID 16 (E): C 175.860 175.860 176.092 -0.232 RESID 16 (E): CA 54.820 54.820 55.742 -0.922 RESID 16 (E): CB 29.450 29.450 30.764 -1.314 RESID 16 (E): H 8.140 8.140 8.749 -0.609 RESID 17 (V): N 117.210 117.210 118.936 -1.726 RESID 17 (V): HA 4.714 4.714 5.046 -0.332 RESID 17 (V): C 174.160 174.160 175.072 -0.912 RESID 17 (V): CA 58.430 58.430 58.346 0.084 RESID 17 (V): CB 36.400 36.400 34.917 1.483 RESID 17 (V): H 8.900 8.900 8.518 0.382 RESID 18 (E): N 118.990 118.990 120.101 -1.111 RESID 18 (E): HA 5.079 5.079 4.820 0.259 RESID 18 (E): C 176.160 176.160 175.515 0.645 RESID 18 (E): CA 52.720 52.720 52.755 -0.035 RESID 18 (E): CB 30.310 30.310 29.934 0.376 RESID 18 (E): H 8.640 8.640 8.673 -0.033 RESID 19 (P): HA 4.141 4.141 4.221 -0.080 RESID 19 (P): C 175.310 175.310 177.736 -2.426 RESID 19 (P): CA 65.470 65.470 65.558 -0.088 RESID 19 (P): CB 31.950 31.950 31.746 0.204 RESID 20 (S): N 103.400 103.400 109.092 -5.692 RESID 20 (S): HA 4.370 4.370 4.293 0.077 RESID 20 (S): C 174.660 174.660 174.353 0.307 RESID 20 (S): CA 57.400 57.400 59.122 -1.722 RESID 20 (S): CB 63.370 63.370 62.968 0.402 RESID 20 (S): H 7.040 7.040 8.019 -0.979 RESID 21 (D): N 123.480 123.480 124.273 -0.793 RESID 21 (D): HA 4.695 4.695 4.859 -0.164 RESID 21 (D): C 176.360 176.360 176.012 0.348 RESID 21 (D): CA 55.700 55.700 54.388 1.312 RESID 21 (D): CB 40.800 40.800 42.076 -1.276 RESID 21 (D): H 8.030 8.030 7.786 0.244 RESID 22 (T): N 108.800 108.800 112.647 -3.847 RESID 22 (T): HA 4.920 4.920 5.069 -0.149 RESID 22 (T): C 176.750 176.750 175.927 0.823 RESID 22 (T): CA 59.690 59.690 60.459 -0.769 RESID 22 (T): CB 71.200 71.200 71.314 -0.114 RESID 22 (T): H 7.900 7.900 8.029 -0.129 RESID 23 (I): N 121.190 121.190 121.102 0.088 RESID 23 (I): HA 3.657 3.657 3.874 -0.217 RESID 23 (I): C 179.040 179.040 177.801 1.239 RESID 23 (I): CA 62.260 62.260 61.119 1.141 RESID 23 (I): CB 34.350 34.350 35.929 -1.579 RESID 23 (I): H 8.560 8.560 8.595 -0.035 RESID 24 (E): N 120.830 120.830 122.393 -1.563 RESID 24 (E): HA 3.917 3.917 3.887 0.030 RESID 24 (E): C 178.640 178.640 178.608 0.032 RESID 24 (E): CA 60.220 60.220 60.304 -0.084 RESID 24 (E): CB 28.280 28.280 29.385 -1.105 RESID 24 (E): H 9.760 9.760 8.019 1.741 RESID 25 (N): N 120.570 120.570 117.833 2.737 RESID 25 (N): HA 4.525 4.525 4.527 -0.002 RESID 25 (N): C 178.380 178.380 178.019 0.361 RESID 25 (N): CA 56.060 56.060 55.905 0.155 RESID 25 (N): CB 38.450 38.450 38.755 -0.305 RESID 25 (N): H 7.920 7.920 7.825 0.095 RESID 26 (V): N 121.710 121.710 121.094 0.616 RESID 26 (V): HA 3.397 3.397 3.702 -0.305 RESID 26 (V): C 177.950 177.950 177.500 0.450 RESID 26 (V): CA 67.660 67.660 66.220 1.440 RESID 26 (V): CB 30.840 30.840 31.359 -0.519 RESID 26 (V): H 8.070 8.070 8.262 -0.192 RESID 27 (K): N 118.860 118.860 119.941 -1.081 RESID 27 (K): HA 4.580 4.580 4.138 0.442 RESID 27 (K): C 180.550 180.550 179.104 1.446 RESID 27 (K): CA 59.250 59.250 59.713 -0.463 RESID 27 (K): CB 33.730 33.730 32.299 1.431 RESID 27 (K): H 8.560 8.560 8.528 0.032 RESID 28 (A): N 123.440 123.440 120.545 2.895 RESID 28 (A): HA 4.160 4.160 4.272 -0.112 RESID 28 (A): C 180.300 180.300 178.632 1.668 RESID 28 (A): CA 55.370 55.370 54.230 1.140 RESID 28 (A): CB 17.710 17.710 18.714 -1.004 RESID 28 (A): H 8.060 8.060 8.337 -0.277 RESID 29 (K): N 119.940 119.940 119.185 0.755 RESID 29 (K): HA 4.207 4.207 4.119 0.088 RESID 29 (K): C 180.320 180.320 178.133 2.187 RESID 29 (K): CA 59.650 59.650 58.722 0.928 RESID 29 (K): CB 33.290 33.290 32.403 0.887 RESID 29 (K): H 7.850 7.850 7.615 0.235 RESID 30 (I): N 121.080 121.080 118.790 2.290 RESID 30 (I): HA 3.507 3.507 3.665 -0.158 RESID 30 (I): C 178.310 178.310 177.477 0.833 RESID 30 (I): CA 66.150 66.150 64.811 1.339 RESID 30 (I): CB 36.800 36.800 38.035 -1.235 RESID 30 (I): H 8.280 8.280 8.089 0.191 RESID 31 (Q): N 123.490 123.490 120.189 3.301 RESID 31 (Q): HA 3.829 3.829 3.981 -0.152 RESID 31 (Q): C 178.890 178.890 178.351 0.539 RESID 31 (Q): CA 60.000 60.000 59.066 0.934 RESID 31 (Q): CB 27.720 27.720 28.274 -0.554 RESID 31 (Q): H 8.580 8.580 7.691 0.889 RESID 32 (D): N 119.360 119.360 118.464 0.896 RESID 32 (D): HA 4.354 4.354 4.461 -0.107 RESID 32 (D): C 177.250 177.250 176.829 0.421 RESID 32 (D): CA 57.190 57.190 56.072 1.119 RESID 32 (D): CB 40.580 40.580 40.475 0.105 RESID 32 (D): H 8.010 8.010 7.955 0.055 RESID 33 (K): N 115.130 115.130 116.780 -1.650 RESID 33 (K): HA 4.337 4.337 4.454 -0.117 RESID 33 (K): C 177.870 177.870 177.490 0.380 RESID 33 (K): CA 58.050 58.050 56.990 1.060 RESID 33 (K): CB 34.170 34.170 34.544 -0.374 RESID 33 (K): H 7.430 7.430 7.556 -0.126 RESID 34 (E): N 113.870 113.870 118.017 -4.147 RESID 34 (E): HA 4.625 4.625 4.376 0.249 RESID 34 (E): C 177.840 177.840 177.247 0.593 RESID 34 (E): CA 55.170 55.170 55.888 -0.718 RESID 34 (E): CB 32.660 32.660 31.412 1.248 RESID 34 (E): H 8.740 8.740 8.316 0.424 RESID 35 (G): N 108.650 108.650 107.698 0.952 RESID 35 (G): C 173.960 173.960 174.232 -0.272 RESID 35 (G): CA 46.080 46.080 45.561 0.519 RESID 35 (G): H 8.530 8.530 8.065 0.465 RESID 36 (I): N 119.880 119.880 121.081 -1.201 RESID 36 (I): HA 4.445 4.445 4.322 0.123 RESID 36 (I): C 173.590 173.590 173.588 0.002 RESID 36 (I): CA 57.750 57.750 57.744 0.006 RESID 36 (I): CB 40.580 40.580 38.570 2.010 RESID 36 (I): H 6.150 6.150 7.551 -1.401 RESID 37 (P): HA 4.634 4.634 4.779 -0.145 RESID 37 (P): C 176.940 176.940 175.800 1.140 RESID 37 (P): CA 61.660 61.660 61.685 -0.025 RESID 37 (P): CB 31.850 31.850 31.605 0.245 RESID 38 (P): HA 4.117 4.117 4.222 -0.105 RESID 38 (P): C 178.320 178.320 176.528 1.792 RESID 38 (P): CA 66.260 66.260 65.220 1.040 RESID 38 (P): CB 32.890 32.890 31.969 0.921 RESID 39 (D): N 113.380 113.380 113.087 0.293 RESID 39 (D): HA 4.430 4.430 4.472 -0.042 RESID 39 (D): C 177.090 177.090 177.072 0.018 RESID 39 (D): CA 55.640 55.640 55.664 -0.024 RESID 39 (D): CB 39.540 39.540 40.232 -0.692 RESID 39 (D): H 8.550 8.550 8.639 -0.089 RESID 40 (Q): N 116.780 116.780 118.264 -1.484 RESID 40 (Q): HA 4.464 4.464 4.392 0.072 RESID 40 (Q): C 175.380 175.380 176.000 -0.620 RESID 40 (Q): CA 55.640 55.640 56.039 -0.399 RESID 40 (Q): CB 30.140 30.140 30.108 0.032 RESID 40 (Q): H 7.820 7.820 7.557 0.263 RESID 41 (Q): N 117.720 117.720 119.349 -1.629 RESID 41 (Q): HA 4.244 4.244 4.193 0.051 RESID 41 (Q): C 176.300 176.300 175.666 0.634 RESID 41 (Q): CA 56.470 56.470 56.621 -0.151 RESID 41 (Q): CB 31.650 31.650 29.238 2.412 RESID 41 (Q): H 7.480 7.480 7.501 -0.021 RESID 42 (R): N 122.680 122.680 125.777 -3.097 RESID 42 (R): HA 4.500 4.500 4.640 -0.140 RESID 42 (R): C 174.050 174.050 173.908 0.142 RESID 42 (R): CA 55.050 55.050 54.255 0.795 RESID 42 (R): CB 31.750 31.750 31.608 0.142 RESID 42 (R): H 8.530 8.530 8.340 0.190 RESID 43 (L): N 124.040 124.040 129.154 -5.114 RESID 43 (L): C 175.290 175.290 175.299 -0.009 RESID 43 (L): CA 52.980 52.980 53.934 -0.954 RESID 43 (L): CB 45.790 45.790 44.844 0.946 RESID 43 (L): H 8.820 8.820 8.815 0.005 RESID 44 (I): N 121.920 121.920 120.291 1.629 RESID 44 (I): HA 4.992 4.992 4.844 0.148 RESID 44 (I): C 176.060 176.060 173.427 2.633 RESID 44 (I): CA 58.980 58.980 58.948 0.032 RESID 44 (I): CB 41.420 41.420 41.289 0.131 RESID 44 (I): H 9.030 9.030 9.052 -0.022 RESID 45 (F): N 125.390 125.390 125.470 -0.080 RESID 45 (F): HA 5.045 5.045 4.976 0.069 RESID 45 (F): C 174.470 174.470 175.005 -0.535 RESID 45 (F): CA 57.020 57.020 56.436 0.584 RESID 45 (F): CB 43.760 43.760 42.642 1.117 RESID 45 (F): H 8.830 8.830 8.165 0.665 RESID 46 (A): N 132.200 132.200 129.890 2.310 RESID 46 (A): HA 3.690 3.690 3.656 0.034 RESID 46 (A): C 177.290 177.290 177.662 -0.372 RESID 46 (A): CA 52.540 52.540 52.176 0.364 RESID 46 (A): CB 16.570 16.570 16.509 0.061 RESID 46 (A): H 8.810 8.810 8.636 0.174 RESID 47 (G): N 102.340 102.340 103.131 -0.791 RESID 47 (G): C 173.810 173.810 174.114 -0.304 RESID 47 (G): CA 45.350 45.350 44.996 0.354 RESID 47 (G): H 8.130 8.130 8.480 -0.350 RESID 48 (K): N 121.570 121.570 120.950 0.620 RESID 48 (K): HA 4.622 4.622 4.520 0.102 RESID 48 (K): C 174.700 174.700 175.501 -0.801 RESID 48 (K): CA 54.550 54.550 55.026 -0.476 RESID 48 (K): CB 34.530 34.530 34.860 -0.330 RESID 48 (K): H 7.980 7.980 7.742 0.238 RESID 49 (Q): N 122.410 122.410 124.527 -2.117 RESID 49 (Q): HA 4.560 4.560 4.103 0.457 RESID 49 (Q): C 175.670 175.670 175.792 -0.122 RESID 49 (Q): CA 55.740 55.740 56.560 -0.820 RESID 49 (Q): CB 29.000 29.000 28.534 0.466 RESID 49 (Q): H 8.600 8.600 8.596 0.004 RESID 50 (L): N 125.520 125.520 127.842 -2.322 RESID 50 (L): HA 4.090 4.090 4.459 -0.369 RESID 50 (L): C 176.660 176.660 177.778 -1.118 RESID 50 (L): CA 54.240 54.240 54.580 -0.340 RESID 50 (L): CB 41.570 41.570 41.952 -0.382 RESID 50 (L): H 8.530 8.530 8.542 -0.012 RESID 51 (E): N 122.940 122.940 124.541 -1.601 RESID 51 (E): HA 4.488 4.488 4.194 0.294 RESID 51 (E): C 175.870 175.870 176.476 -0.606 RESID 51 (E): CA 55.960 55.960 58.656 -2.696 RESID 51 (E): CB 31.570 31.570 30.507 1.063 RESID 51 (E): H 8.400 8.400 8.430 -0.030 RESID 52 (D): N 120.030 120.030 116.876 3.154 RESID 52 (D): HA 4.359 4.359 4.684 -0.325 RESID 52 (D): C 177.330 177.330 177.750 -0.420 RESID 52 (D): CA 56.960 56.960 55.153 1.807 RESID 52 (D): CB 40.850 40.850 42.703 -1.853 RESID 52 (D): H 8.160 8.160 8.601 -0.441 RESID 53 (G): N 106.660 106.660 108.515 -1.855 RESID 53 (G): C 174.870 174.870 174.358 0.512 RESID 53 (G): CA 45.170 45.170 45.685 -0.515 RESID 53 (G): H 9.390 9.390 8.501 0.889 RESID 54 (R): N 119.050 119.050 119.972 -0.922 RESID 54 (R): HA 4.695 4.695 4.525 0.170 RESID 54 (R): C 175.350 175.350 175.073 0.277 RESID 54 (R): CA 54.390 54.390 54.798 -0.408 RESID 54 (R): CB 32.650 32.650 31.631 1.020 RESID 54 (R): H 7.460 7.460 7.817 -0.357 RESID 55 (T): N 108.400 108.400 114.051 -5.651 RESID 55 (T): HA 5.240 5.240 4.835 0.405 RESID 55 (T): C 176.560 176.560 175.937 0.623 RESID 55 (T): CA 59.690 59.690 60.840 -1.150 RESID 55 (T): CB 72.260 72.260 70.670 1.590 RESID 55 (T): H 8.730 8.730 8.153 0.577 RESID 56 (L): N 117.920 117.920 121.687 -3.767 RESID 56 (L): HA 4.060 4.060 4.032 0.028 RESID 56 (L): C 180.810 180.810 178.848 1.962 RESID 56 (L): CA 58.710 58.710 58.280 0.430 RESID 56 (L): CB 40.370 40.370 41.329 -0.959 RESID 56 (L): H 8.140 8.140 8.483 -0.343 RESID 57 (S): N 113.330 113.330 114.341 -1.011 RESID 57 (S): HA 4.370 4.370 4.196 0.174 RESID 57 (S): C 178.310 178.310 176.952 1.358 RESID 57 (S): CA 61.080 61.080 61.581 -0.501 RESID 57 (S): CB 62.530 62.530 62.496 0.034 RESID 57 (S): H 8.470 8.470 8.561 -0.091 RESID 58 (D): N 124.190 124.190 121.964 2.226 RESID 58 (D): HA 4.296 4.296 4.456 -0.160 RESID 58 (D): C 177.400 177.400 177.091 0.309 RESID 58 (D): CA 57.180 57.180 56.223 0.957 RESID 58 (D): CB 40.100 40.100 40.543 -0.443 RESID 58 (D): H 7.930 7.930 7.781 0.149 RESID 59 (Y): N 115.510 115.510 115.112 0.398 RESID 59 (Y): HA 4.670 4.670 4.597 0.073 RESID 59 (Y): C 174.700 174.700 174.909 -0.209 RESID 59 (Y): CA 58.250 58.250 58.338 -0.088 RESID 59 (Y): CB 40.070 40.070 38.375 1.695 RESID 59 (Y): H 7.250 7.250 7.324 -0.074 RESID 60 (N): N 115.900 115.900 114.954 0.946 RESID 60 (N): HA 4.355 4.355 4.418 -0.063 RESID 60 (N): C 174.340 174.340 174.791 -0.451 RESID 60 (N): CA 54.120 54.120 54.481 -0.361 RESID 60 (N): CB 37.410 37.410 36.604 0.806 RESID 60 (N): H 8.150 8.150 7.884 0.266 RESID 61 (I): N 118.600 118.600 119.784 -1.184 RESID 61 (I): HA 3.393 3.393 3.902 -0.509 RESID 61 (I): C 174.610 174.610 175.544 -0.934 RESID 61 (I): CA 62.420 62.420 62.195 0.225 RESID 61 (I): CB 36.740 36.740 38.205 -1.465 RESID 61 (I): H 7.250 7.250 7.893 -0.643 RESID 62 (Q): N 124.740 124.740 124.847 -0.107 RESID 62 (Q): HA 4.506 4.506 4.736 -0.230 RESID 62 (Q): C 175.970 175.970 175.311 0.659 RESID 62 (Q): CA 53.660 53.660 53.445 0.215 RESID 62 (Q): CB 31.650 31.650 31.658 -0.008 RESID 62 (Q): H 7.610 7.610 7.861 -0.251 RESID 63 (K): N 120.300 120.300 120.050 0.250 RESID 63 (K): HA 4.001 4.001 4.085 -0.084 RESID 63 (K): C 175.810 175.810 177.362 -1.552 RESID 63 (K): CA 57.790 57.790 57.801 -0.011 RESID 63 (K): CB 32.650 32.650 32.253 0.397 RESID 63 (K): H 8.490 8.490 8.438 0.052 RESID 64 (E): N 113.950 113.950 119.937 -5.987 RESID 64 (E): HA 3.465 3.465 3.170 0.295 RESID 64 (E): C 175.250 175.250 175.962 -0.712 RESID 64 (E): CA 57.890 57.890 57.483 0.407 RESID 64 (E): CB 25.900 25.900 28.538 -2.638 RESID 64 (E): H 9.280 9.280 8.851 0.429 RESID 65 (S): N 114.730 114.730 114.671 0.059 RESID 65 (S): HA 4.640 4.640 4.478 0.162 RESID 65 (S): C 172.160 172.160 173.849 -1.689 RESID 65 (S): CA 60.890 60.890 60.407 0.483 RESID 65 (S): CB 64.910 64.910 63.913 0.998 RESID 65 (S): H 7.670 7.670 7.458 0.212 RESID 66 (T): N 117.110 117.110 120.537 -3.427 RESID 66 (T): HA 5.270 5.270 5.126 0.144 RESID 66 (T): C 173.950 173.950 173.886 0.064 RESID 66 (T): CA 62.340 62.340 61.866 0.474 RESID 66 (T): CB 70.080 70.080 70.026 0.054 RESID 66 (T): H 8.730 8.730 8.244 0.486 RESID 67 (L): N 127.110 127.110 126.110 1.000 RESID 67 (L): HA 5.060 5.060 4.952 0.108 RESID 67 (L): C 175.770 175.770 175.364 0.406 RESID 67 (L): CA 53.900 53.900 53.988 -0.088 RESID 67 (L): CB 44.260 44.260 44.403 -0.143 RESID 67 (L): H 9.410 9.410 8.779 0.631 RESID 68 (H): N 118.380 118.380 122.634 -4.254 RESID 68 (H): HA 5.240 5.240 5.456 -0.216 RESID 68 (H): C 173.150 173.150 173.983 -0.833 RESID 68 (H): CA 55.000 55.000 55.602 -0.602 RESID 68 (H): CB 30.530 30.530 32.612 -2.082 RESID 68 (H): H 9.230 9.230 8.938 0.292 RESID 69 (L): N 124.460 124.460 128.828 -4.368 RESID 69 (L): HA 5.190 5.190 4.993 0.197 RESID 69 (L): C 175.270 175.270 174.514 0.756 RESID 69 (L): CA 53.890 53.890 53.739 0.152 RESID 69 (L): CB 44.380 44.380 43.934 0.446 RESID 69 (L): H 8.340 8.340 7.915 0.425 RESID 70 (V): N 126.940 126.940 127.275 -0.335 RESID 70 (V): HA 4.350 4.350 4.359 -0.009 RESID 70 (V): C 174.000 174.000 174.626 -0.626 RESID 70 (V): CA 60.800 60.800 62.784 -1.984 RESID 70 (V): CB 34.910 34.910 32.263 2.647 RESID 70 (V): H 9.200 9.200 8.937 0.263 RESID 71 (L): N 123.130 123.130 125.041 -1.911 RESID 71 (L): HA 5.060 5.060 4.722 0.338 RESID 71 (L): C 177.830 177.830 176.849 0.981 RESID 71 (L): CA 53.940 53.940 52.617 1.323 RESID 71 (L): CB 42.850 42.850 44.083 -1.233 RESID 71 (L): H 8.120 8.120 8.253 -0.133 RESID 72 (R): N 123.490 123.490 121.534 1.956 RESID 72 (R): HA 4.301 4.301 4.249 0.052 RESID 72 (R): C 175.350 175.350 175.460 -0.110 RESID 72 (R): CA 55.610 55.610 56.472 -0.862 RESID 72 (R): CB 31.350 31.350 30.081 1.269 RESID 72 (R): H 8.580 8.580 8.590 -0.010 N HA C CA CB H RESID 3 (I): -0.137 0.063 -0.982 -0.130 -0.018 -0.141 RESID 4 (F): -1.467 0.216 0.083 -0.036 0.437 0.142 RESID 5 (V): -3.136 -0.074 -0.236 -0.516 1.046 -0.098 RESID 6 (K): -0.704 0.041 0.967 0.014 0.137 -0.345 RESID 7 (T): 1.415 0.186 1.375 0.692 -0.298 0.263 RESID 8 (L): 1.466 -0.320 1.413 1.996 -0.312 0.603 RESID 9 (T): -4.132 0.048 -0.090 -0.534 -0.650 -0.045 RESID 10 (G): -2.612 ----- 0.459 0.713 ----- -0.296 RESID 11 (K): 1.061 -0.345 0.180 1.791 -0.815 -0.245 RESID 12 (T): -0.042 0.465 -0.239 -0.262 0.811 0.211 RESID 13 (I): -2.763 0.216 -0.120 -0.699 1.162 0.263 RESID 14 (T): -1.950 -0.133 -0.157 0.062 -0.047 0.111 RESID 15 (L): -3.380 0.068 -0.647 -0.914 2.323 -0.214 RESID 16 (E): -1.963 -0.208 -0.232 -0.922 -1.314 -0.609 RESID 17 (V): -1.726 -0.332 -0.912 0.084 1.483 0.382 RESID 18 (E): -1.111 0.259 0.645 -0.035 0.376 -0.033 RESID 19 (P): ----- -0.080 -2.426 -0.088 0.204 ----- RESID 20 (S): -5.692 0.077 0.307 -1.722 0.402 -0.979 RESID 21 (D): -0.793 -0.164 0.348 1.312 -1.276 0.244 RESID 22 (T): -3.847 -0.149 0.823 -0.769 -0.114 -0.129 RESID 23 (I): 0.088 -0.217 1.239 1.141 -1.579 -0.035 RESID 24 (E): -1.563 0.030 0.032 -0.084 -1.105 1.741 RESID 25 (N): 2.737 -0.002 0.361 0.155 -0.305 0.095 RESID 26 (V): 0.616 -0.305 0.450 1.440 -0.519 -0.192 RESID 27 (K): -1.081 0.442 1.446 -0.463 1.431 0.032 RESID 28 (A): 2.895 -0.112 1.668 1.140 -1.004 -0.277 RESID 29 (K): 0.755 0.088 2.187 0.928 0.887 0.235 RESID 30 (I): 2.290 -0.158 0.833 1.339 -1.235 0.191 RESID 31 (Q): 3.301 -0.152 0.539 0.934 -0.554 0.889 RESID 32 (D): 0.896 -0.107 0.421 1.119 0.105 0.055 RESID 33 (K): -1.650 -0.117 0.380 1.060 -0.374 -0.126 RESID 34 (E): -4.147 0.249 0.593 -0.718 1.248 0.424 RESID 35 (G): 0.952 ----- -0.272 0.519 ----- 0.465 RESID 36 (I): -1.201 0.123 0.002 0.006 2.010 -1.401 RESID 37 (P): ----- -0.145 1.140 -0.025 0.245 ----- RESID 38 (P): ----- -0.105 1.792 1.040 0.921 ----- RESID 39 (D): 0.293 -0.042 0.018 -0.024 -0.692 -0.089 RESID 40 (Q): -1.484 0.072 -0.620 -0.399 0.032 0.263 RESID 41 (Q): -1.629 0.051 0.634 -0.151 2.412 -0.021 RESID 42 (R): -3.097 -0.140 0.142 0.795 0.142 0.190 RESID 43 (L): -5.114 ----- -0.009 -0.954 0.946 0.005 RESID 44 (I): 1.629 0.148 2.633 0.032 0.131 -0.022 RESID 45 (F): -0.080 0.069 -0.535 0.584 1.117 0.665 RESID 46 (A): 2.310 0.034 -0.372 0.364 0.061 0.174 RESID 47 (G): -0.791 ----- -0.304 0.354 ----- -0.350 RESID 48 (K): 0.620 0.102 -0.801 -0.476 -0.330 0.238 RESID 49 (Q): -2.117 0.457 -0.122 -0.820 0.466 0.004 RESID 50 (L): -2.322 -0.369 -1.118 -0.340 -0.382 -0.012 RESID 51 (E): -1.601 0.294 -0.606 -2.696 1.063 -0.030 RESID 52 (D): 3.154 -0.325 -0.420 1.807 -1.853 -0.441 RESID 53 (G): -1.855 ----- 0.512 -0.515 ----- 0.889 RESID 54 (R): -0.922 0.170 0.277 -0.408 1.020 -0.357 RESID 55 (T): -5.651 0.405 0.623 -1.150 1.590 0.577 RESID 56 (L): -3.767 0.028 1.962 0.430 -0.959 -0.343 RESID 57 (S): -1.011 0.174 1.358 -0.501 0.034 -0.091 RESID 58 (D): 2.226 -0.160 0.309 0.957 -0.443 0.149 RESID 59 (Y): 0.398 0.073 -0.209 -0.088 1.695 -0.074 RESID 60 (N): 0.946 -0.063 -0.451 -0.361 0.806 0.266 RESID 61 (I): -1.184 -0.509 -0.934 0.225 -1.465 -0.643 RESID 62 (Q): -0.107 -0.230 0.659 0.215 -0.008 -0.251 RESID 63 (K): 0.250 -0.084 -1.552 -0.011 0.397 0.052 RESID 64 (E): -5.987 0.295 -0.712 0.407 -2.638 0.429 RESID 65 (S): 0.059 0.162 -1.689 0.483 0.998 0.212 RESID 66 (T): -3.427 0.144 0.064 0.474 0.054 0.486 RESID 67 (L): 1.000 0.108 0.406 -0.088 -0.143 0.631 RESID 68 (H): -4.254 -0.216 -0.833 -0.602 -2.082 0.292 RESID 69 (L): -4.368 0.197 0.756 0.152 0.446 0.425 RESID 70 (V): -0.335 -0.009 -0.626 -1.984 2.647 0.263 RESID 71 (L): -1.911 0.338 0.981 1.323 -1.233 -0.133 RESID 72 (R): 1.956 0.052 -0.110 -0.862 1.269 -0.010 DATA CS_STAT_INFO N RMS: 2.468 ppm Count: 68 Average Difference: 0.907 +/- 2.313 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 74 Average Difference: -0.044 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 71 Average Difference: -0.196 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 0.871 ppm Count: 71 Average Difference: -0.088 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 1.088 ppm Count: 67 Average Difference: -0.139 +/- 1.087 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 68 Average Difference: -0.077 +/- 0.443 ppm ############################################################################ For conformer 249: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.977 1.243 RESID 2 (Q): HA 5.249 5.249 5.469 -0.220 RESID 2 (Q): C 175.920 175.920 175.048 0.872 RESID 2 (Q): CA 55.080 55.080 54.441 0.639 RESID 2 (Q): CB 30.760 30.760 30.741 0.020 RESID 2 (Q): H 8.900 8.900 8.428 0.472 RESID 3 (I): N 115.340 115.340 117.790 -2.450 RESID 3 (I): HA 4.213 4.213 4.332 -0.119 RESID 3 (I): C 172.450 172.450 173.369 -0.919 RESID 3 (I): CA 59.570 59.570 59.171 0.399 RESID 3 (I): CB 42.210 42.210 41.831 0.379 RESID 3 (I): H 8.320 8.320 8.867 -0.547 RESID 4 (F): N 118.110 118.110 118.525 -0.415 RESID 4 (F): HA 5.630 5.630 5.584 0.046 RESID 4 (F): C 175.320 175.320 175.214 0.106 RESID 4 (F): CA 55.210 55.210 54.685 0.525 RESID 4 (F): CB 41.480 41.480 42.569 -1.089 RESID 4 (F): H 8.610 8.610 8.631 -0.021 RESID 5 (V): N 121.000 121.000 120.076 0.924 RESID 5 (V): HA 4.725 4.725 4.767 -0.042 RESID 5 (V): C 174.870 174.870 174.224 0.646 RESID 5 (V): CA 60.620 60.620 61.335 -0.715 RESID 5 (V): CB 34.230 34.230 35.124 -0.894 RESID 5 (V): H 9.300 9.300 9.086 0.214 RESID 6 (K): N 127.520 127.520 129.037 -1.517 RESID 6 (K): HA 5.367 5.367 5.491 -0.124 RESID 6 (K): C 177.140 177.140 176.205 0.935 RESID 6 (K): CA 54.520 54.520 54.169 0.351 RESID 6 (K): CB 35.050 35.050 35.846 -0.796 RESID 6 (K): H 8.820 8.820 9.353 -0.533 RESID 7 (T): N 115.400 115.400 117.852 -2.452 RESID 7 (T): HA 4.970 4.970 5.118 -0.148 RESID 7 (T): C 176.910 176.910 177.053 -0.143 RESID 7 (T): CA 60.470 60.470 60.525 -0.055 RESID 7 (T): CB 70.630 70.630 70.981 -0.351 RESID 7 (T): H 8.730 8.730 8.976 -0.246 RESID 8 (L): N 121.330 121.330 119.280 2.050 RESID 8 (L): HA 4.310 4.310 4.329 -0.019 RESID 8 (L): C 178.800 178.800 177.428 1.372 RESID 8 (L): CA 57.580 57.580 57.559 0.021 RESID 8 (L): CB 41.970 41.970 41.704 0.266 RESID 8 (L): H 9.100 9.100 8.827 0.273 RESID 9 (T): N 105.590 105.590 108.624 -3.034 RESID 9 (T): HA 4.428 4.428 4.416 0.012 RESID 9 (T): C 175.520 175.520 175.772 -0.252 RESID 9 (T): CA 61.400 61.400 61.451 -0.051 RESID 9 (T): CB 69.140 69.140 69.479 -0.339 RESID 9 (T): H 7.630 7.630 7.573 0.057 RESID 10 (G): N 108.890 108.890 111.407 -2.517 RESID 10 (G): C 174.070 174.070 174.200 -0.130 RESID 10 (G): CA 45.460 45.460 45.242 0.217 RESID 10 (G): H 7.810 7.810 8.109 -0.299 RESID 11 (K): N 121.600 121.600 122.621 -1.021 RESID 11 (K): HA 4.361 4.361 4.363 -0.002 RESID 11 (K): C 175.940 175.940 175.463 0.477 RESID 11 (K): CA 56.280 56.280 56.305 -0.025 RESID 11 (K): CB 33.200 33.200 32.809 0.391 RESID 11 (K): H 7.280 7.280 7.669 -0.389 RESID 12 (T): N 120.440 120.440 120.598 -0.158 RESID 12 (T): HA 5.046 5.046 5.266 -0.220 RESID 12 (T): C 174.320 174.320 174.740 -0.420 RESID 12 (T): CA 62.390 62.390 61.930 0.460 RESID 12 (T): CB 69.910 69.910 69.514 0.396 RESID 12 (T): H 8.650 8.650 8.447 0.203 RESID 13 (I): N 127.110 127.110 127.826 -0.716 RESID 13 (I): HA 4.544 4.544 4.641 -0.097 RESID 13 (I): C 175.220 175.220 174.954 0.266 RESID 13 (I): CA 59.980 59.980 60.418 -0.438 RESID 13 (I): CB 40.950 40.950 41.229 -0.279 RESID 13 (I): H 9.450 9.450 8.906 0.544 RESID 14 (T): N 121.520 121.520 122.775 -1.255 RESID 14 (T): HA 4.964 4.964 5.114 -0.150 RESID 14 (T): C 173.790 173.790 173.902 -0.112 RESID 14 (T): CA 61.940 61.940 61.718 0.222 RESID 14 (T): CB 69.650 69.650 69.994 -0.344 RESID 14 (T): H 8.710 8.710 8.285 0.425 RESID 15 (L): N 124.800 124.800 126.645 -1.845 RESID 15 (L): HA 4.780 4.780 4.785 -0.005 RESID 15 (L): C 174.670 174.670 175.150 -0.480 RESID 15 (L): CA 52.830 52.830 53.735 -0.905 RESID 15 (L): CB 47.070 47.070 45.922 1.148 RESID 15 (L): H 8.710 8.710 9.216 -0.506 RESID 16 (E): N 122.160 122.160 122.344 -0.184 RESID 16 (E): HA 4.917 4.917 5.200 -0.283 RESID 16 (E): C 175.860 175.860 175.965 -0.105 RESID 16 (E): CA 54.820 54.820 55.311 -0.491 RESID 16 (E): CB 29.450 29.450 31.520 -2.070 RESID 16 (E): H 8.140 8.140 8.574 -0.434 RESID 17 (V): N 117.210 117.210 118.828 -1.618 RESID 17 (V): HA 4.714 4.714 4.705 0.009 RESID 17 (V): C 174.160 174.160 174.357 -0.197 RESID 17 (V): CA 58.430 58.430 59.494 -1.064 RESID 17 (V): CB 36.400 36.400 34.814 1.586 RESID 17 (V): H 8.900 8.900 8.847 0.053 RESID 18 (E): N 118.990 118.990 122.016 -3.026 RESID 18 (E): HA 5.079 5.079 4.854 0.225 RESID 18 (E): C 176.160 176.160 175.552 0.608 RESID 18 (E): CA 52.720 52.720 52.438 0.282 RESID 18 (E): CB 30.310 30.310 30.446 -0.136 RESID 18 (E): H 8.640 8.640 8.713 -0.073 RESID 19 (P): HA 4.141 4.141 4.298 -0.157 RESID 19 (P): C 175.310 175.310 178.003 -2.693 RESID 19 (P): CA 65.470 65.470 65.065 0.405 RESID 19 (P): CB 31.950 31.950 31.758 0.192 RESID 20 (S): N 103.400 103.400 112.959 -9.559 RESID 20 (S): HA 4.370 4.370 4.309 0.061 RESID 20 (S): C 174.660 174.660 174.744 -0.084 RESID 20 (S): CA 57.400 57.400 58.852 -1.452 RESID 20 (S): CB 63.370 63.370 62.958 0.412 RESID 20 (S): H 7.040 7.040 8.115 -1.075 RESID 21 (D): N 123.480 123.480 123.542 -0.062 RESID 21 (D): HA 4.695 4.695 4.902 -0.207 RESID 21 (D): C 176.360 176.360 176.132 0.228 RESID 21 (D): CA 55.700 55.700 55.052 0.648 RESID 21 (D): CB 40.800 40.800 41.389 -0.590 RESID 21 (D): H 8.030 8.030 7.637 0.393 RESID 22 (T): N 108.800 108.800 113.125 -4.325 RESID 22 (T): HA 4.920 4.920 4.839 0.081 RESID 22 (T): C 176.750 176.750 176.336 0.414 RESID 22 (T): CA 59.690 59.690 60.678 -0.988 RESID 22 (T): CB 71.200 71.200 70.514 0.686 RESID 22 (T): H 7.900 7.900 9.232 -1.332 RESID 23 (I): N 121.190 121.190 121.455 -0.265 RESID 23 (I): HA 3.657 3.657 3.827 -0.170 RESID 23 (I): C 179.040 179.040 177.499 1.541 RESID 23 (I): CA 62.260 62.260 62.466 -0.206 RESID 23 (I): CB 34.350 34.350 36.059 -1.709 RESID 23 (I): H 8.560 8.560 8.730 -0.170 RESID 24 (E): N 120.830 120.830 122.318 -1.488 RESID 24 (E): HA 3.917 3.917 3.949 -0.032 RESID 24 (E): C 178.640 178.640 178.314 0.326 RESID 24 (E): CA 60.220 60.220 60.388 -0.168 RESID 24 (E): CB 28.280 28.280 29.487 -1.207 RESID 24 (E): H 9.760 9.760 8.249 1.511 RESID 25 (N): N 120.570 120.570 118.464 2.106 RESID 25 (N): HA 4.525 4.525 4.380 0.145 RESID 25 (N): C 178.380 178.380 178.160 0.220 RESID 25 (N): CA 56.060 56.060 55.962 0.098 RESID 25 (N): CB 38.450 38.450 38.381 0.069 RESID 25 (N): H 7.920 7.920 7.707 0.213 RESID 26 (V): N 121.710 121.710 120.502 1.208 RESID 26 (V): HA 3.397 3.397 3.704 -0.307 RESID 26 (V): C 177.950 177.950 177.480 0.470 RESID 26 (V): CA 67.660 67.660 66.351 1.309 RESID 26 (V): CB 30.840 30.840 31.490 -0.650 RESID 26 (V): H 8.070 8.070 7.875 0.195 RESID 27 (K): N 118.860 118.860 120.722 -1.862 RESID 27 (K): HA 4.580 4.580 4.199 0.381 RESID 27 (K): C 180.550 180.550 178.853 1.697 RESID 27 (K): CA 59.250 59.250 59.547 -0.298 RESID 27 (K): CB 33.730 33.730 32.359 1.371 RESID 27 (K): H 8.560 8.560 8.401 0.159 RESID 28 (A): N 123.440 123.440 121.821 1.619 RESID 28 (A): HA 4.160 4.160 4.262 -0.102 RESID 28 (A): C 180.300 180.300 179.079 1.221 RESID 28 (A): CA 55.370 55.370 54.449 0.921 RESID 28 (A): CB 17.710 17.710 18.520 -0.810 RESID 28 (A): H 8.060 8.060 8.340 -0.280 RESID 29 (K): N 119.940 119.940 119.919 0.021 RESID 29 (K): HA 4.207 4.207 4.041 0.166 RESID 29 (K): C 180.320 180.320 178.957 1.363 RESID 29 (K): CA 59.650 59.650 59.319 0.331 RESID 29 (K): CB 33.290 33.290 32.417 0.873 RESID 29 (K): H 7.850 7.850 7.457 0.393 RESID 30 (I): N 121.080 121.080 119.962 1.118 RESID 30 (I): HA 3.507 3.507 3.625 -0.118 RESID 30 (I): C 178.310 178.310 177.246 1.064 RESID 30 (I): CA 66.150 66.150 65.209 0.941 RESID 30 (I): CB 36.800 36.800 37.813 -1.014 RESID 30 (I): H 8.280 8.280 8.022 0.258 RESID 31 (Q): N 123.490 123.490 120.981 2.509 RESID 31 (Q): HA 3.829 3.829 4.053 -0.224 RESID 31 (Q): C 178.890 178.890 177.767 1.123 RESID 31 (Q): CA 60.000 60.000 59.074 0.926 RESID 31 (Q): CB 27.720 27.720 28.546 -0.826 RESID 31 (Q): H 8.580 8.580 8.163 0.417 RESID 32 (D): N 119.360 119.360 117.563 1.797 RESID 32 (D): HA 4.354 4.354 4.407 -0.053 RESID 32 (D): C 177.250 177.250 178.005 -0.755 RESID 32 (D): CA 57.190 57.190 56.554 0.636 RESID 32 (D): CB 40.580 40.580 40.757 -0.177 RESID 32 (D): H 8.010 8.010 7.756 0.254 RESID 33 (K): N 115.130 115.130 118.768 -3.638 RESID 33 (K): HA 4.337 4.337 4.325 0.012 RESID 33 (K): C 177.870 177.870 178.404 -0.534 RESID 33 (K): CA 58.050 58.050 57.875 0.175 RESID 33 (K): CB 34.170 34.170 32.971 1.199 RESID 33 (K): H 7.430 7.430 7.638 -0.208 RESID 34 (E): N 113.870 113.870 115.643 -1.773 RESID 34 (E): HA 4.625 4.625 4.421 0.204 RESID 34 (E): C 177.840 177.840 177.612 0.228 RESID 34 (E): CA 55.170 55.170 56.266 -1.096 RESID 34 (E): CB 32.660 32.660 31.526 1.134 RESID 34 (E): H 8.740 8.740 7.881 0.859 RESID 35 (G): N 108.650 108.650 108.796 -0.146 RESID 35 (G): C 173.960 173.960 174.105 -0.145 RESID 35 (G): CA 46.080 46.080 45.281 0.799 RESID 35 (G): H 8.530 8.530 8.038 0.492 RESID 36 (I): N 119.880 119.880 116.666 3.214 RESID 36 (I): HA 4.445 4.445 4.672 -0.227 RESID 36 (I): C 173.590 173.590 173.489 0.101 RESID 36 (I): CA 57.750 57.750 57.433 0.317 RESID 36 (I): CB 40.580 40.580 39.225 1.355 RESID 36 (I): H 6.150 6.150 7.447 -1.297 RESID 37 (P): HA 4.634 4.634 4.537 0.097 RESID 37 (P): C 176.940 176.940 176.045 0.895 RESID 37 (P): CA 61.660 61.660 62.145 -0.485 RESID 37 (P): CB 31.850 31.850 30.734 1.116 RESID 38 (P): HA 4.117 4.117 4.149 -0.032 RESID 38 (P): C 178.320 178.320 178.429 -0.109 RESID 38 (P): CA 66.260 66.260 65.760 0.500 RESID 38 (P): CB 32.890 32.890 31.810 1.080 RESID 39 (D): N 113.380 113.380 115.480 -2.100 RESID 39 (D): HA 4.430 4.430 4.456 -0.026 RESID 39 (D): C 177.090 177.090 177.761 -0.671 RESID 39 (D): CA 55.640 55.640 56.592 -0.952 RESID 39 (D): CB 39.540 39.540 40.469 -0.929 RESID 39 (D): H 8.550 8.550 8.628 -0.078 RESID 40 (Q): N 116.780 116.780 116.693 0.087 RESID 40 (Q): HA 4.464 4.464 4.246 0.218 RESID 40 (Q): C 175.380 175.380 176.165 -0.785 RESID 40 (Q): CA 55.640 55.640 55.974 -0.334 RESID 40 (Q): CB 30.140 30.140 28.837 1.303 RESID 40 (Q): H 7.820 7.820 7.804 0.016 RESID 41 (Q): N 117.720 117.720 119.280 -1.560 RESID 41 (Q): HA 4.244 4.244 4.660 -0.416 RESID 41 (Q): C 176.300 176.300 175.659 0.641 RESID 41 (Q): CA 56.470 56.470 55.721 0.749 RESID 41 (Q): CB 31.650 31.650 29.401 2.249 RESID 41 (Q): H 7.480 7.480 7.400 0.080 RESID 42 (R): N 122.680 122.680 124.960 -2.280 RESID 42 (R): HA 4.500 4.500 4.603 -0.103 RESID 42 (R): C 174.050 174.050 174.333 -0.283 RESID 42 (R): CA 55.050 55.050 54.740 0.310 RESID 42 (R): CB 31.750 31.750 31.909 -0.159 RESID 42 (R): H 8.530 8.530 8.858 -0.328 RESID 43 (L): N 124.040 124.040 127.347 -3.307 RESID 43 (L): C 175.290 175.290 175.182 0.108 RESID 43 (L): CA 52.980 52.980 54.551 -1.571 RESID 43 (L): CB 45.790 45.790 44.004 1.786 RESID 43 (L): H 8.820 8.820 8.831 -0.011 RESID 44 (I): N 121.920 121.920 126.416 -4.496 RESID 44 (I): HA 4.992 4.992 4.933 0.059 RESID 44 (I): C 176.060 176.060 173.990 2.070 RESID 44 (I): CA 58.980 58.980 60.470 -1.490 RESID 44 (I): CB 41.420 41.420 41.122 0.298 RESID 44 (I): H 9.030 9.030 8.963 0.067 RESID 45 (F): N 125.390 125.390 126.662 -1.272 RESID 45 (F): HA 5.045 5.045 4.982 0.063 RESID 45 (F): C 174.470 174.470 174.206 0.264 RESID 45 (F): CA 57.020 57.020 57.022 -0.002 RESID 45 (F): CB 43.760 43.760 43.700 0.060 RESID 45 (F): H 8.830 8.830 9.059 -0.229 RESID 46 (A): N 132.200 132.200 128.332 3.868 RESID 46 (A): HA 3.690 3.690 3.635 0.055 RESID 46 (A): C 177.290 177.290 177.934 -0.644 RESID 46 (A): CA 52.540 52.540 52.469 0.071 RESID 46 (A): CB 16.570 16.570 16.733 -0.163 RESID 46 (A): H 8.810 8.810 8.462 0.348 RESID 47 (G): N 102.340 102.340 103.890 -1.550 RESID 47 (G): C 173.810 173.810 174.061 -0.251 RESID 47 (G): CA 45.350 45.350 44.962 0.388 RESID 47 (G): H 8.130 8.130 8.608 -0.478 RESID 48 (K): N 121.570 121.570 121.243 0.327 RESID 48 (K): HA 4.622 4.622 4.647 -0.025 RESID 48 (K): C 174.700 174.700 175.099 -0.399 RESID 48 (K): CA 54.550 54.550 54.876 -0.326 RESID 48 (K): CB 34.530 34.530 34.507 0.023 RESID 48 (K): H 7.980 7.980 7.789 0.191 RESID 49 (Q): N 122.410 122.410 121.430 0.980 RESID 49 (Q): HA 4.560 4.560 4.409 0.151 RESID 49 (Q): C 175.670 175.670 175.734 -0.064 RESID 49 (Q): CA 55.740 55.740 55.991 -0.251 RESID 49 (Q): CB 29.000 29.000 29.470 -0.470 RESID 49 (Q): H 8.600 8.600 8.424 0.176 RESID 50 (L): N 125.520 125.520 127.016 -1.496 RESID 50 (L): HA 4.090 4.090 4.289 -0.199 RESID 50 (L): C 176.660 176.660 176.315 0.345 RESID 50 (L): CA 54.240 54.240 54.058 0.182 RESID 50 (L): CB 41.570 41.570 42.357 -0.787 RESID 50 (L): H 8.530 8.530 8.351 0.179 RESID 51 (E): N 122.940 122.940 123.483 -0.543 RESID 51 (E): HA 4.488 4.488 4.541 -0.053 RESID 51 (E): C 175.870 175.870 177.230 -1.360 RESID 51 (E): CA 55.960 55.960 54.791 1.169 RESID 51 (E): CB 31.570 31.570 32.142 -0.572 RESID 51 (E): H 8.400 8.400 8.717 -0.317 RESID 52 (D): N 120.030 120.030 126.495 -6.465 RESID 52 (D): HA 4.359 4.359 4.353 0.006 RESID 52 (D): C 177.330 177.330 177.166 0.164 RESID 52 (D): CA 56.960 56.960 57.435 -0.475 RESID 52 (D): CB 40.850 40.850 40.882 -0.032 RESID 52 (D): H 8.160 8.160 8.827 -0.667 RESID 53 (G): N 106.660 106.660 103.792 2.868 RESID 53 (G): C 174.870 174.870 174.021 0.849 RESID 53 (G): CA 45.170 45.170 44.527 0.643 RESID 53 (G): H 9.390 9.390 8.415 0.975 RESID 54 (R): N 119.050 119.050 120.553 -1.503 RESID 54 (R): HA 4.695 4.695 4.597 0.098 RESID 54 (R): C 175.350 175.350 175.444 -0.094 RESID 54 (R): CA 54.390 54.390 54.800 -0.410 RESID 54 (R): CB 32.650 32.650 33.215 -0.565 RESID 54 (R): H 7.460 7.460 7.495 -0.035 RESID 55 (T): N 108.400 108.400 112.384 -3.984 RESID 55 (T): HA 5.240 5.240 5.024 0.216 RESID 55 (T): C 176.560 176.560 176.281 0.279 RESID 55 (T): CA 59.690 59.690 60.493 -0.803 RESID 55 (T): CB 72.260 72.260 70.577 1.683 RESID 55 (T): H 8.730 8.730 8.923 -0.193 RESID 56 (L): N 117.920 117.920 121.410 -3.490 RESID 56 (L): HA 4.060 4.060 3.949 0.111 RESID 56 (L): C 180.810 180.810 178.984 1.826 RESID 56 (L): CA 58.710 58.710 58.714 -0.004 RESID 56 (L): CB 40.370 40.370 41.247 -0.877 RESID 56 (L): H 8.140 8.140 8.345 -0.205 RESID 57 (S): N 113.330 113.330 115.063 -1.733 RESID 57 (S): HA 4.370 4.370 4.077 0.293 RESID 57 (S): C 178.310 178.310 176.863 1.447 RESID 57 (S): CA 61.080 61.080 62.439 -1.359 RESID 57 (S): CB 62.530 62.530 62.799 -0.269 RESID 57 (S): H 8.470 8.470 8.218 0.252 RESID 58 (D): N 124.190 124.190 120.833 3.357 RESID 58 (D): HA 4.296 4.296 4.347 -0.051 RESID 58 (D): C 177.400 177.400 177.135 0.265 RESID 58 (D): CA 57.180 57.180 56.764 0.416 RESID 58 (D): CB 40.100 40.100 40.572 -0.472 RESID 58 (D): H 7.930 7.930 8.012 -0.082 RESID 59 (Y): N 115.510 115.510 115.543 -0.033 RESID 59 (Y): HA 4.670 4.670 4.550 0.120 RESID 59 (Y): C 174.700 174.700 175.248 -0.548 RESID 59 (Y): CA 58.250 58.250 57.445 0.805 RESID 59 (Y): CB 40.070 40.070 38.780 1.290 RESID 59 (Y): H 7.250 7.250 7.330 -0.080 RESID 60 (N): N 115.900 115.900 117.088 -1.188 RESID 60 (N): HA 4.355 4.355 4.468 -0.113 RESID 60 (N): C 174.340 174.340 175.201 -0.861 RESID 60 (N): CA 54.120 54.120 54.009 0.111 RESID 60 (N): CB 37.410 37.410 37.483 -0.073 RESID 60 (N): H 8.150 8.150 7.914 0.236 RESID 61 (I): N 118.600 118.600 118.663 -0.063 RESID 61 (I): HA 3.393 3.393 3.712 -0.319 RESID 61 (I): C 174.610 174.610 175.535 -0.925 RESID 61 (I): CA 62.420 62.420 62.173 0.247 RESID 61 (I): CB 36.740 36.740 37.214 -0.474 RESID 61 (I): H 7.250 7.250 7.611 -0.361 RESID 62 (Q): N 124.740 124.740 121.611 3.129 RESID 62 (Q): HA 4.506 4.506 4.626 -0.120 RESID 62 (Q): C 175.970 175.970 175.458 0.512 RESID 62 (Q): CA 53.660 53.660 53.938 -0.278 RESID 62 (Q): CB 31.650 31.650 32.963 -1.313 RESID 62 (Q): H 7.610 7.610 8.098 -0.488 RESID 63 (K): N 120.300 120.300 121.345 -1.045 RESID 63 (K): HA 4.001 4.001 4.206 -0.205 RESID 63 (K): C 175.810 175.810 177.303 -1.493 RESID 63 (K): CA 57.790 57.790 57.301 0.489 RESID 63 (K): CB 32.650 32.650 32.207 0.443 RESID 63 (K): H 8.490 8.490 8.697 -0.207 RESID 64 (E): N 113.950 113.950 118.203 -4.253 RESID 64 (E): HA 3.465 3.465 3.268 0.197 RESID 64 (E): C 175.250 175.250 175.577 -0.327 RESID 64 (E): CA 57.890 57.890 57.633 0.257 RESID 64 (E): CB 25.900 25.900 29.071 -3.171 RESID 64 (E): H 9.280 9.280 8.572 0.708 RESID 65 (S): N 114.730 114.730 115.693 -0.963 RESID 65 (S): HA 4.640 4.640 4.593 0.047 RESID 65 (S): C 172.160 172.160 173.755 -1.595 RESID 65 (S): CA 60.890 60.890 59.631 1.259 RESID 65 (S): CB 64.910 64.910 64.575 0.335 RESID 65 (S): H 7.670 7.670 7.255 0.415 RESID 66 (T): N 117.110 117.110 120.729 -3.619 RESID 66 (T): HA 5.270 5.270 5.045 0.225 RESID 66 (T): C 173.950 173.950 174.664 -0.714 RESID 66 (T): CA 62.340 62.340 62.136 0.204 RESID 66 (T): CB 70.080 70.080 69.876 0.204 RESID 66 (T): H 8.730 8.730 8.589 0.141 RESID 67 (L): N 127.110 127.110 127.386 -0.276 RESID 67 (L): HA 5.060 5.060 4.702 0.358 RESID 67 (L): C 175.770 175.770 175.568 0.202 RESID 67 (L): CA 53.900 53.900 54.416 -0.516 RESID 67 (L): CB 44.260 44.260 44.002 0.258 RESID 67 (L): H 9.410 9.410 9.005 0.405 RESID 68 (H): N 118.380 118.380 121.601 -3.221 RESID 68 (H): HA 5.240 5.240 5.543 -0.303 RESID 68 (H): C 173.150 173.150 173.667 -0.517 RESID 68 (H): CA 55.000 55.000 53.762 1.238 RESID 68 (H): CB 30.530 30.530 31.602 -1.072 RESID 68 (H): H 9.230 9.230 8.990 0.240 RESID 69 (L): N 124.460 124.460 130.286 -5.826 RESID 69 (L): HA 5.190 5.190 4.931 0.259 RESID 69 (L): C 175.270 175.270 174.038 1.232 RESID 69 (L): CA 53.890 53.890 53.517 0.372 RESID 69 (L): CB 44.380 44.380 45.067 -0.687 RESID 69 (L): H 8.340 8.340 8.837 -0.497 RESID 70 (V): N 126.940 126.940 126.548 0.392 RESID 70 (V): HA 4.350 4.350 4.337 0.013 RESID 70 (V): C 174.000 174.000 174.189 -0.189 RESID 70 (V): CA 60.800 60.800 60.780 0.020 RESID 70 (V): CB 34.910 34.910 34.601 0.309 RESID 70 (V): H 9.200 9.200 8.994 0.206 RESID 71 (L): N 123.130 123.130 126.072 -2.942 RESID 71 (L): HA 5.060 5.060 5.013 0.047 RESID 71 (L): C 177.830 177.830 176.096 1.734 RESID 71 (L): CA 53.940 53.940 53.922 0.018 RESID 71 (L): CB 42.850 42.850 43.654 -0.804 RESID 71 (L): H 8.120 8.120 8.514 -0.394 RESID 72 (R): N 123.490 123.490 124.877 -1.387 RESID 72 (R): HA 4.301 4.301 4.647 -0.346 RESID 72 (R): C 175.350 175.350 174.633 0.717 RESID 72 (R): CA 55.610 55.610 55.195 0.415 RESID 72 (R): CB 31.350 31.350 31.641 -0.291 RESID 72 (R): H 8.580 8.580 8.901 -0.321 N HA C CA CB H RESID 3 (I): -2.450 -0.119 -0.919 0.399 0.379 -0.547 RESID 4 (F): -0.415 0.046 0.106 0.525 -1.089 -0.021 RESID 5 (V): 0.924 -0.042 0.646 -0.715 -0.894 0.214 RESID 6 (K): -1.517 -0.124 0.935 0.351 -0.796 -0.533 RESID 7 (T): -2.452 -0.148 -0.143 -0.055 -0.351 -0.246 RESID 8 (L): 2.050 -0.019 1.372 0.021 0.266 0.273 RESID 9 (T): -3.034 0.012 -0.252 -0.051 -0.339 0.057 RESID 10 (G): -2.517 ----- -0.130 0.217 ----- -0.299 RESID 11 (K): -1.021 -0.002 0.477 -0.025 0.391 -0.389 RESID 12 (T): -0.158 -0.220 -0.420 0.460 0.396 0.203 RESID 13 (I): -0.716 -0.097 0.266 -0.438 -0.279 0.544 RESID 14 (T): -1.255 -0.150 -0.112 0.222 -0.344 0.425 RESID 15 (L): -1.845 -0.005 -0.480 -0.905 1.148 -0.506 RESID 16 (E): -0.184 -0.283 -0.105 -0.491 -2.070 -0.434 RESID 17 (V): -1.618 0.009 -0.197 -1.064 1.586 0.053 RESID 18 (E): -3.026 0.225 0.608 0.282 -0.136 -0.073 RESID 19 (P): ----- -0.157 -2.693 0.405 0.192 ----- RESID 20 (S): -9.559 0.061 -0.084 -1.452 0.412 -1.075 RESID 21 (D): -0.062 -0.207 0.228 0.648 -0.590 0.393 RESID 22 (T): -4.325 0.081 0.414 -0.988 0.686 -1.332 RESID 23 (I): -0.265 -0.170 1.541 -0.206 -1.709 -0.170 RESID 24 (E): -1.488 -0.032 0.326 -0.168 -1.207 1.511 RESID 25 (N): 2.106 0.145 0.220 0.098 0.069 0.213 RESID 26 (V): 1.208 -0.307 0.470 1.309 -0.650 0.195 RESID 27 (K): -1.862 0.381 1.697 -0.298 1.371 0.159 RESID 28 (A): 1.619 -0.102 1.221 0.921 -0.810 -0.280 RESID 29 (K): 0.021 0.166 1.363 0.331 0.873 0.393 RESID 30 (I): 1.118 -0.118 1.064 0.941 -1.014 0.258 RESID 31 (Q): 2.509 -0.224 1.123 0.926 -0.826 0.417 RESID 32 (D): 1.797 -0.053 -0.755 0.636 -0.177 0.254 RESID 33 (K): -3.638 0.012 -0.534 0.175 1.199 -0.208 RESID 34 (E): -1.773 0.204 0.228 -1.096 1.134 0.859 RESID 35 (G): -0.146 ----- -0.145 0.799 ----- 0.492 RESID 36 (I): 3.214 -0.227 0.101 0.317 1.355 -1.297 RESID 37 (P): ----- 0.097 0.895 -0.485 1.116 ----- RESID 38 (P): ----- -0.032 -0.109 0.500 1.080 ----- RESID 39 (D): -2.100 -0.026 -0.671 -0.952 -0.929 -0.078 RESID 40 (Q): 0.087 0.218 -0.785 -0.334 1.303 0.016 RESID 41 (Q): -1.560 -0.416 0.641 0.749 2.249 0.080 RESID 42 (R): -2.280 -0.103 -0.283 0.310 -0.159 -0.328 RESID 43 (L): -3.307 ----- 0.108 -1.571 1.786 -0.011 RESID 44 (I): -4.496 0.059 2.070 -1.490 0.298 0.067 RESID 45 (F): -1.272 0.063 0.264 -0.002 0.060 -0.229 RESID 46 (A): 3.868 0.055 -0.644 0.071 -0.163 0.348 RESID 47 (G): -1.550 ----- -0.251 0.388 ----- -0.478 RESID 48 (K): 0.327 -0.025 -0.399 -0.326 0.023 0.191 RESID 49 (Q): 0.980 0.151 -0.064 -0.251 -0.470 0.176 RESID 50 (L): -1.496 -0.199 0.345 0.182 -0.787 0.179 RESID 51 (E): -0.543 -0.053 -1.360 1.169 -0.572 -0.317 RESID 52 (D): -6.465 0.006 0.164 -0.475 -0.032 -0.667 RESID 53 (G): 2.868 ----- 0.849 0.643 ----- 0.975 RESID 54 (R): -1.503 0.098 -0.094 -0.410 -0.565 -0.035 RESID 55 (T): -3.984 0.216 0.279 -0.803 1.683 -0.193 RESID 56 (L): -3.490 0.111 1.826 -0.004 -0.877 -0.205 RESID 57 (S): -1.733 0.293 1.447 -1.359 -0.269 0.252 RESID 58 (D): 3.357 -0.051 0.265 0.416 -0.472 -0.082 RESID 59 (Y): -0.033 0.120 -0.548 0.805 1.290 -0.080 RESID 60 (N): -1.188 -0.113 -0.861 0.111 -0.073 0.236 RESID 61 (I): -0.063 -0.319 -0.925 0.247 -0.474 -0.361 RESID 62 (Q): 3.129 -0.120 0.512 -0.278 -1.313 -0.488 RESID 63 (K): -1.045 -0.205 -1.493 0.489 0.443 -0.207 RESID 64 (E): -4.253 0.197 -0.327 0.257 -3.171 0.708 RESID 65 (S): -0.963 0.047 -1.595 1.259 0.335 0.415 RESID 66 (T): -3.619 0.225 -0.714 0.204 0.204 0.141 RESID 67 (L): -0.276 0.358 0.202 -0.516 0.258 0.405 RESID 68 (H): -3.221 -0.303 -0.517 1.238 -1.072 0.240 RESID 69 (L): -5.826 0.259 1.232 0.372 -0.687 -0.497 RESID 70 (V): 0.392 0.013 -0.189 0.020 0.309 0.206 RESID 71 (L): -2.942 0.047 1.734 0.018 -0.804 -0.394 RESID 72 (R): -1.387 -0.346 0.717 0.415 -0.291 -0.321 DATA CS_STAT_INFO N RMS: 2.648 ppm Count: 68 Average Difference: 1.075 +/- 2.438 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 74 Average Difference: -0.009 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.876 ppm Count: 71 Average Difference: -0.141 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 0.669 ppm Count: 71 Average Difference: -0.046 +/- 0.672 ppm DATA CS_STAT_INFO CB RMS: 0.965 ppm Count: 67 Average Difference: 0.038 +/- 0.972 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 68 Average Difference: 0.005 +/- 0.476 ppm ############################################################################ For conformer 250: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.867 0.353 RESID 2 (Q): HA 5.249 5.249 5.290 -0.041 RESID 2 (Q): C 175.920 175.920 174.842 1.078 RESID 2 (Q): CA 55.080 55.080 54.425 0.655 RESID 2 (Q): CB 30.760 30.760 30.532 0.228 RESID 2 (Q): H 8.900 8.900 8.376 0.524 RESID 3 (I): N 115.340 115.340 119.897 -4.557 RESID 3 (I): HA 4.213 4.213 4.244 -0.031 RESID 3 (I): C 172.450 172.450 173.470 -1.020 RESID 3 (I): CA 59.570 59.570 58.951 0.619 RESID 3 (I): CB 42.210 42.210 41.663 0.547 RESID 3 (I): H 8.320 8.320 7.980 0.340 RESID 4 (F): N 118.110 118.110 119.546 -1.436 RESID 4 (F): HA 5.630 5.630 5.059 0.571 RESID 4 (F): C 175.320 175.320 175.342 -0.022 RESID 4 (F): CA 55.210 55.210 55.536 -0.326 RESID 4 (F): CB 41.480 41.480 40.473 1.007 RESID 4 (F): H 8.610 8.610 7.777 0.833 RESID 5 (V): N 121.000 121.000 122.707 -1.707 RESID 5 (V): HA 4.725 4.725 4.738 -0.013 RESID 5 (V): C 174.870 174.870 174.809 0.061 RESID 5 (V): CA 60.620 60.620 61.296 -0.676 RESID 5 (V): CB 34.230 34.230 33.432 0.798 RESID 5 (V): H 9.300 9.300 9.318 -0.018 RESID 6 (K): N 127.520 127.520 129.464 -1.944 RESID 6 (K): HA 5.367 5.367 5.103 0.264 RESID 6 (K): C 177.140 177.140 176.578 0.562 RESID 6 (K): CA 54.520 54.520 54.606 -0.086 RESID 6 (K): CB 35.050 35.050 35.351 -0.301 RESID 6 (K): H 8.820 8.820 9.230 -0.410 RESID 7 (T): N 115.400 115.400 121.539 -6.139 RESID 7 (T): HA 4.970 4.970 4.711 0.259 RESID 7 (T): C 176.910 176.910 175.288 1.622 RESID 7 (T): CA 60.470 60.470 62.403 -1.933 RESID 7 (T): CB 70.630 70.630 70.048 0.582 RESID 7 (T): H 8.730 8.730 8.970 -0.240 RESID 8 (L): N 121.330 121.330 122.691 -1.361 RESID 8 (L): HA 4.310 4.310 4.349 -0.039 RESID 8 (L): C 178.800 178.800 176.760 2.040 RESID 8 (L): CA 57.580 57.580 56.556 1.024 RESID 8 (L): CB 41.970 41.970 42.296 -0.326 RESID 8 (L): H 9.100 9.100 8.569 0.531 RESID 9 (T): N 105.590 105.590 108.166 -2.576 RESID 9 (T): HA 4.428 4.428 4.428 -0.000 RESID 9 (T): C 175.520 175.520 175.583 -0.063 RESID 9 (T): CA 61.400 61.400 60.960 0.440 RESID 9 (T): CB 69.140 69.140 68.377 0.763 RESID 9 (T): H 7.630 7.630 7.617 0.013 RESID 10 (G): N 108.890 108.890 111.161 -2.271 RESID 10 (G): C 174.070 174.070 173.797 0.273 RESID 10 (G): CA 45.460 45.460 45.276 0.184 RESID 10 (G): H 7.810 7.810 7.993 -0.183 RESID 11 (K): N 121.600 121.600 121.673 -0.073 RESID 11 (K): HA 4.361 4.361 4.287 0.074 RESID 11 (K): C 175.940 175.940 175.564 0.376 RESID 11 (K): CA 56.280 56.280 56.756 -0.476 RESID 11 (K): CB 33.200 33.200 32.932 0.268 RESID 11 (K): H 7.280 7.280 8.060 -0.780 RESID 12 (T): N 120.440 120.440 122.645 -2.205 RESID 12 (T): HA 5.046 5.046 5.382 -0.336 RESID 12 (T): C 174.320 174.320 173.895 0.425 RESID 12 (T): CA 62.390 62.390 61.256 1.134 RESID 12 (T): CB 69.910 69.910 70.442 -0.532 RESID 12 (T): H 8.650 8.650 8.263 0.387 RESID 13 (I): N 127.110 127.110 127.132 -0.022 RESID 13 (I): HA 4.544 4.544 4.526 0.018 RESID 13 (I): C 175.220 175.220 174.846 0.374 RESID 13 (I): CA 59.980 59.980 58.963 1.017 RESID 13 (I): CB 40.950 40.950 40.855 0.095 RESID 13 (I): H 9.450 9.450 9.189 0.261 RESID 14 (T): N 121.520 121.520 122.205 -0.685 RESID 14 (T): HA 4.964 4.964 5.124 -0.160 RESID 14 (T): C 173.790 173.790 174.092 -0.302 RESID 14 (T): CA 61.940 61.940 62.263 -0.323 RESID 14 (T): CB 69.650 69.650 70.004 -0.354 RESID 14 (T): H 8.710 8.710 8.450 0.260 RESID 15 (L): N 124.800 124.800 126.978 -2.178 RESID 15 (L): HA 4.780 4.780 4.712 0.068 RESID 15 (L): C 174.670 174.670 175.087 -0.417 RESID 15 (L): CA 52.830 52.830 53.587 -0.757 RESID 15 (L): CB 47.070 47.070 45.297 1.773 RESID 15 (L): H 8.710 8.710 8.911 -0.201 RESID 16 (E): N 122.160 122.160 122.305 -0.145 RESID 16 (E): HA 4.917 4.917 4.832 0.085 RESID 16 (E): C 175.860 175.860 175.573 0.287 RESID 16 (E): CA 54.820 54.820 55.163 -0.343 RESID 16 (E): CB 29.450 29.450 30.302 -0.852 RESID 16 (E): H 8.140 8.140 8.635 -0.495 RESID 17 (V): N 117.210 117.210 120.922 -3.712 RESID 17 (V): HA 4.714 4.714 5.146 -0.432 RESID 17 (V): C 174.160 174.160 175.119 -0.959 RESID 17 (V): CA 58.430 58.430 59.281 -0.851 RESID 17 (V): CB 36.400 36.400 35.879 0.521 RESID 17 (V): H 8.900 8.900 8.802 0.098 RESID 18 (E): N 118.990 118.990 122.315 -3.325 RESID 18 (E): HA 5.079 5.079 4.835 0.244 RESID 18 (E): C 176.160 176.160 176.229 -0.069 RESID 18 (E): CA 52.720 52.720 52.359 0.361 RESID 18 (E): CB 30.310 30.310 31.110 -0.800 RESID 18 (E): H 8.640 8.640 8.831 -0.191 RESID 19 (P): HA 4.141 4.141 4.199 -0.058 RESID 19 (P): C 175.310 175.310 177.713 -2.403 RESID 19 (P): CA 65.470 65.470 65.450 0.020 RESID 19 (P): CB 31.950 31.950 31.831 0.119 RESID 20 (S): N 103.400 103.400 110.649 -7.249 RESID 20 (S): HA 4.370 4.370 4.305 0.065 RESID 20 (S): C 174.660 174.660 174.902 -0.242 RESID 20 (S): CA 57.400 57.400 58.466 -1.066 RESID 20 (S): CB 63.370 63.370 63.106 0.264 RESID 20 (S): H 7.040 7.040 8.007 -0.967 RESID 21 (D): N 123.480 123.480 124.893 -1.413 RESID 21 (D): HA 4.695 4.695 4.647 0.048 RESID 21 (D): C 176.360 176.360 176.209 0.151 RESID 21 (D): CA 55.700 55.700 55.201 0.499 RESID 21 (D): CB 40.800 40.800 42.136 -1.336 RESID 21 (D): H 8.030 8.030 7.527 0.503 RESID 22 (T): N 108.800 108.800 114.090 -5.290 RESID 22 (T): HA 4.920 4.920 4.746 0.174 RESID 22 (T): C 176.750 176.750 176.549 0.201 RESID 22 (T): CA 59.690 59.690 61.356 -1.666 RESID 22 (T): CB 71.200 71.200 70.624 0.576 RESID 22 (T): H 7.900 7.900 8.232 -0.332 RESID 23 (I): N 121.190 121.190 121.806 -0.616 RESID 23 (I): HA 3.657 3.657 3.720 -0.063 RESID 23 (I): C 179.040 179.040 177.702 1.338 RESID 23 (I): CA 62.260 62.260 63.299 -1.039 RESID 23 (I): CB 34.350 34.350 36.204 -1.854 RESID 23 (I): H 8.560 8.560 8.557 0.003 RESID 24 (E): N 120.830 120.830 121.278 -0.448 RESID 24 (E): HA 3.917 3.917 3.883 0.034 RESID 24 (E): C 178.640 178.640 178.502 0.138 RESID 24 (E): CA 60.220 60.220 60.156 0.064 RESID 24 (E): CB 28.280 28.280 29.463 -1.183 RESID 24 (E): H 9.760 9.760 8.512 1.248 RESID 25 (N): N 120.570 120.570 117.607 2.963 RESID 25 (N): HA 4.525 4.525 4.517 0.008 RESID 25 (N): C 178.380 178.380 178.043 0.337 RESID 25 (N): CA 56.060 56.060 56.015 0.045 RESID 25 (N): CB 38.450 38.450 38.150 0.300 RESID 25 (N): H 7.920 7.920 7.703 0.217 RESID 26 (V): N 121.710 121.710 121.145 0.565 RESID 26 (V): HA 3.397 3.397 3.648 -0.251 RESID 26 (V): C 177.950 177.950 177.395 0.555 RESID 26 (V): CA 67.660 67.660 66.840 0.820 RESID 26 (V): CB 30.840 30.840 31.613 -0.773 RESID 26 (V): H 8.070 8.070 7.635 0.435 RESID 27 (K): N 118.860 118.860 120.783 -1.923 RESID 27 (K): HA 4.580 4.580 4.079 0.501 RESID 27 (K): C 180.550 180.550 179.100 1.450 RESID 27 (K): CA 59.250 59.250 59.917 -0.667 RESID 27 (K): CB 33.730 33.730 32.251 1.479 RESID 27 (K): H 8.560 8.560 7.973 0.587 RESID 28 (A): N 123.440 123.440 121.019 2.421 RESID 28 (A): HA 4.160 4.160 4.123 0.036 RESID 28 (A): C 180.300 180.300 179.115 1.185 RESID 28 (A): CA 55.370 55.370 54.801 0.569 RESID 28 (A): CB 17.710 17.710 18.341 -0.631 RESID 28 (A): H 8.060 8.060 8.132 -0.072 RESID 29 (K): N 119.940 119.940 119.845 0.095 RESID 29 (K): HA 4.207 4.207 4.035 0.172 RESID 29 (K): C 180.320 180.320 178.952 1.368 RESID 29 (K): CA 59.650 59.650 59.598 0.052 RESID 29 (K): CB 33.290 33.290 32.404 0.886 RESID 29 (K): H 7.850 7.850 8.008 -0.158 RESID 30 (I): N 121.080 121.080 120.685 0.395 RESID 30 (I): HA 3.507 3.507 3.586 -0.079 RESID 30 (I): C 178.310 178.310 177.521 0.789 RESID 30 (I): CA 66.150 66.150 65.846 0.304 RESID 30 (I): CB 36.800 36.800 37.693 -0.893 RESID 30 (I): H 8.280 8.280 8.369 -0.089 RESID 31 (Q): N 123.490 123.490 120.530 2.960 RESID 31 (Q): HA 3.829 3.829 3.863 -0.034 RESID 31 (Q): C 178.890 178.890 178.144 0.746 RESID 31 (Q): CA 60.000 60.000 59.549 0.451 RESID 31 (Q): CB 27.720 27.720 28.469 -0.749 RESID 31 (Q): H 8.580 8.580 8.301 0.279 RESID 32 (D): N 119.360 119.360 119.741 -0.381 RESID 32 (D): HA 4.354 4.354 4.347 0.007 RESID 32 (D): C 177.250 177.250 178.283 -1.033 RESID 32 (D): CA 57.190 57.190 56.977 0.212 RESID 32 (D): CB 40.580 40.580 40.883 -0.303 RESID 32 (D): H 8.010 8.010 8.256 -0.246 RESID 33 (K): N 115.130 115.130 118.511 -3.381 RESID 33 (K): HA 4.337 4.337 4.201 0.136 RESID 33 (K): C 177.870 177.870 178.320 -0.450 RESID 33 (K): CA 58.050 58.050 58.192 -0.142 RESID 33 (K): CB 34.170 34.170 33.225 0.945 RESID 33 (K): H 7.430 7.430 7.826 -0.396 RESID 34 (E): N 113.870 113.870 114.223 -0.353 RESID 34 (E): HA 4.625 4.625 4.523 0.102 RESID 34 (E): C 177.840 177.840 176.490 1.350 RESID 34 (E): CA 55.170 55.170 55.708 -0.538 RESID 34 (E): CB 32.660 32.660 31.191 1.469 RESID 34 (E): H 8.740 8.740 8.119 0.621 RESID 35 (G): N 108.650 108.650 108.621 0.029 RESID 35 (G): C 173.960 173.960 174.598 -0.638 RESID 35 (G): CA 46.080 46.080 45.990 0.090 RESID 35 (G): H 8.530 8.530 8.228 0.302 RESID 36 (I): N 119.880 119.880 122.057 -2.177 RESID 36 (I): HA 4.445 4.445 4.238 0.207 RESID 36 (I): C 173.590 173.590 174.011 -0.421 RESID 36 (I): CA 57.750 57.750 58.432 -0.682 RESID 36 (I): CB 40.580 40.580 38.305 2.275 RESID 36 (I): H 6.150 6.150 7.465 -1.315 RESID 37 (P): HA 4.634 4.634 4.413 0.221 RESID 37 (P): C 176.940 176.940 176.448 0.492 RESID 37 (P): CA 61.660 61.660 62.302 -0.642 RESID 37 (P): CB 31.850 31.850 31.447 0.404 RESID 38 (P): HA 4.117 4.117 4.233 -0.116 RESID 38 (P): C 178.320 178.320 178.593 -0.273 RESID 38 (P): CA 66.260 66.260 65.586 0.674 RESID 38 (P): CB 32.890 32.890 31.997 0.893 RESID 39 (D): N 113.380 113.380 117.761 -4.381 RESID 39 (D): HA 4.430 4.430 4.404 0.026 RESID 39 (D): C 177.090 177.090 177.472 -0.382 RESID 39 (D): CA 55.640 55.640 56.626 -0.986 RESID 39 (D): CB 39.540 39.540 40.497 -0.957 RESID 39 (D): H 8.550 8.550 8.558 -0.008 RESID 40 (Q): N 116.780 116.780 116.529 0.251 RESID 40 (Q): HA 4.464 4.464 4.197 0.267 RESID 40 (Q): C 175.380 175.380 176.321 -0.941 RESID 40 (Q): CA 55.640 55.640 56.717 -1.077 RESID 40 (Q): CB 30.140 30.140 29.603 0.537 RESID 40 (Q): H 7.820 7.820 7.910 -0.090 RESID 41 (Q): N 117.720 117.720 118.338 -0.618 RESID 41 (Q): HA 4.244 4.244 4.402 -0.158 RESID 41 (Q): C 176.300 176.300 175.649 0.651 RESID 41 (Q): CA 56.470 56.470 56.008 0.462 RESID 41 (Q): CB 31.650 31.650 29.713 1.937 RESID 41 (Q): H 7.480 7.480 7.318 0.162 RESID 42 (R): N 122.680 122.680 124.381 -1.701 RESID 42 (R): HA 4.500 4.500 4.651 -0.151 RESID 42 (R): C 174.050 174.050 173.928 0.122 RESID 42 (R): CA 55.050 55.050 54.421 0.629 RESID 42 (R): CB 31.750 31.750 32.553 -0.804 RESID 42 (R): H 8.530 8.530 9.016 -0.486 RESID 43 (L): N 124.040 124.040 127.659 -3.619 RESID 43 (L): C 175.290 175.290 175.693 -0.403 RESID 43 (L): CA 52.980 52.980 54.405 -1.425 RESID 43 (L): CB 45.790 45.790 44.309 1.481 RESID 43 (L): H 8.820 8.820 8.885 -0.065 RESID 44 (I): N 121.920 121.920 120.883 1.037 RESID 44 (I): HA 4.992 4.992 4.892 0.100 RESID 44 (I): C 176.060 176.060 174.113 1.947 RESID 44 (I): CA 58.980 58.980 60.521 -1.541 RESID 44 (I): CB 41.420 41.420 41.807 -0.387 RESID 44 (I): H 9.030 9.030 8.388 0.642 RESID 45 (F): N 125.390 125.390 126.690 -1.300 RESID 45 (F): HA 5.045 5.045 5.045 0.000 RESID 45 (F): C 174.470 174.470 174.396 0.074 RESID 45 (F): CA 57.020 57.020 56.019 1.001 RESID 45 (F): CB 43.760 43.760 42.790 0.970 RESID 45 (F): H 8.830 8.830 9.139 -0.309 RESID 46 (A): N 132.200 132.200 130.577 1.623 RESID 46 (A): HA 3.690 3.690 3.776 -0.086 RESID 46 (A): C 177.290 177.290 177.985 -0.695 RESID 46 (A): CA 52.540 52.540 52.647 -0.107 RESID 46 (A): CB 16.570 16.570 16.564 0.006 RESID 46 (A): H 8.810 8.810 9.231 -0.421 RESID 47 (G): N 102.340 102.340 103.585 -1.245 RESID 47 (G): C 173.810 173.810 174.682 -0.872 RESID 47 (G): CA 45.350 45.350 45.737 -0.387 RESID 47 (G): H 8.130 8.130 8.828 -0.698 RESID 48 (K): N 121.570 121.570 120.737 0.833 RESID 48 (K): HA 4.622 4.622 4.603 0.019 RESID 48 (K): C 174.700 174.700 175.608 -0.908 RESID 48 (K): CA 54.550 54.550 54.861 -0.311 RESID 48 (K): CB 34.530 34.530 34.525 0.005 RESID 48 (K): H 7.980 7.980 7.929 0.051 RESID 49 (Q): N 122.410 122.410 122.066 0.344 RESID 49 (Q): HA 4.560 4.560 4.290 0.270 RESID 49 (Q): C 175.670 175.670 175.634 0.036 RESID 49 (Q): CA 55.740 55.740 56.341 -0.601 RESID 49 (Q): CB 29.000 29.000 29.435 -0.435 RESID 49 (Q): H 8.600 8.600 8.578 0.022 RESID 50 (L): N 125.520 125.520 127.471 -1.951 RESID 50 (L): HA 4.090 4.090 4.154 -0.064 RESID 50 (L): C 176.660 176.660 175.670 0.990 RESID 50 (L): CA 54.240 54.240 53.691 0.550 RESID 50 (L): CB 41.570 41.570 42.776 -1.206 RESID 50 (L): H 8.530 8.530 8.929 -0.399 RESID 51 (E): N 122.940 122.940 122.627 0.313 RESID 51 (E): HA 4.488 4.488 4.434 0.054 RESID 51 (E): C 175.870 175.870 176.671 -0.801 RESID 51 (E): CA 55.960 55.960 55.089 0.871 RESID 51 (E): CB 31.570 31.570 32.103 -0.533 RESID 51 (E): H 8.400 8.400 7.963 0.437 RESID 52 (D): N 120.030 120.030 122.355 -2.325 RESID 52 (D): HA 4.359 4.359 4.400 -0.041 RESID 52 (D): C 177.330 177.330 177.641 -0.311 RESID 52 (D): CA 56.960 56.960 57.424 -0.464 RESID 52 (D): CB 40.850 40.850 40.698 0.152 RESID 52 (D): H 8.160 8.160 8.865 -0.705 RESID 53 (G): N 106.660 106.660 104.719 1.941 RESID 53 (G): C 174.870 174.870 174.905 -0.035 RESID 53 (G): CA 45.170 45.170 45.003 0.167 RESID 53 (G): H 9.390 9.390 8.537 0.853 RESID 54 (R): N 119.050 119.050 119.712 -0.662 RESID 54 (R): HA 4.695 4.695 4.679 0.016 RESID 54 (R): C 175.350 175.350 175.460 -0.110 RESID 54 (R): CA 54.390 54.390 54.590 -0.200 RESID 54 (R): CB 32.650 32.650 32.817 -0.167 RESID 54 (R): H 7.460 7.460 7.397 0.063 RESID 55 (T): N 108.400 108.400 111.845 -3.445 RESID 55 (T): HA 5.240 5.240 4.874 0.366 RESID 55 (T): C 176.560 176.560 175.978 0.582 RESID 55 (T): CA 59.690 59.690 60.558 -0.868 RESID 55 (T): CB 72.260 72.260 71.147 1.113 RESID 55 (T): H 8.730 8.730 8.614 0.116 RESID 56 (L): N 117.920 117.920 120.980 -3.060 RESID 56 (L): HA 4.060 4.060 4.023 0.037 RESID 56 (L): C 180.810 180.810 178.979 1.831 RESID 56 (L): CA 58.710 58.710 58.152 0.558 RESID 56 (L): CB 40.370 40.370 41.277 -0.907 RESID 56 (L): H 8.140 8.140 9.098 -0.958 RESID 57 (S): N 113.330 113.330 115.397 -2.067 RESID 57 (S): HA 4.370 4.370 4.231 0.139 RESID 57 (S): C 178.310 178.310 176.985 1.325 RESID 57 (S): CA 61.080 61.080 61.840 -0.760 RESID 57 (S): CB 62.530 62.530 62.737 -0.207 RESID 57 (S): H 8.470 8.470 8.093 0.377 RESID 58 (D): N 124.190 124.190 123.413 0.777 RESID 58 (D): HA 4.296 4.296 4.329 -0.033 RESID 58 (D): C 177.400 177.400 178.010 -0.610 RESID 58 (D): CA 57.180 57.180 56.908 0.272 RESID 58 (D): CB 40.100 40.100 40.423 -0.323 RESID 58 (D): H 7.930 7.930 7.840 0.090 RESID 59 (Y): N 115.510 115.510 115.720 -0.210 RESID 59 (Y): HA 4.670 4.670 4.535 0.135 RESID 59 (Y): C 174.700 174.700 175.123 -0.423 RESID 59 (Y): CA 58.250 58.250 57.712 0.538 RESID 59 (Y): CB 40.070 40.070 38.525 1.546 RESID 59 (Y): H 7.250 7.250 7.404 -0.154 RESID 60 (N): N 115.900 115.900 117.941 -2.041 RESID 60 (N): HA 4.355 4.355 4.369 -0.014 RESID 60 (N): C 174.340 174.340 175.023 -0.683 RESID 60 (N): CA 54.120 54.120 54.060 0.060 RESID 60 (N): CB 37.410 37.410 37.149 0.261 RESID 60 (N): H 8.150 8.150 7.727 0.423 RESID 61 (I): N 118.600 118.600 119.476 -0.876 RESID 61 (I): HA 3.393 3.393 3.288 0.105 RESID 61 (I): C 174.610 174.610 175.295 -0.685 RESID 61 (I): CA 62.420 62.420 61.986 0.434 RESID 61 (I): CB 36.740 36.740 38.477 -1.737 RESID 61 (I): H 7.250 7.250 7.436 -0.186 RESID 62 (Q): N 124.740 124.740 120.945 3.795 RESID 62 (Q): HA 4.506 4.506 4.550 -0.044 RESID 62 (Q): C 175.970 175.970 174.791 1.179 RESID 62 (Q): CA 53.660 53.660 54.433 -0.773 RESID 62 (Q): CB 31.650 31.650 33.204 -1.554 RESID 62 (Q): H 7.610 7.610 8.163 -0.553 RESID 63 (K): N 120.300 120.300 124.574 -4.274 RESID 63 (K): HA 4.001 4.001 3.926 0.075 RESID 63 (K): C 175.810 175.810 177.058 -1.248 RESID 63 (K): CA 57.790 57.790 58.257 -0.467 RESID 63 (K): CB 32.650 32.650 31.939 0.711 RESID 63 (K): H 8.490 8.490 8.847 -0.357 RESID 64 (E): N 113.950 113.950 121.671 -7.721 RESID 64 (E): HA 3.465 3.465 3.560 -0.095 RESID 64 (E): C 175.250 175.250 176.217 -0.967 RESID 64 (E): CA 57.890 57.890 57.640 0.250 RESID 64 (E): CB 25.900 25.900 28.898 -2.998 RESID 64 (E): H 9.280 9.280 8.927 0.353 RESID 65 (S): N 114.730 114.730 114.944 -0.214 RESID 65 (S): HA 4.640 4.640 4.373 0.267 RESID 65 (S): C 172.160 172.160 174.169 -2.009 RESID 65 (S): CA 60.890 60.890 59.947 0.944 RESID 65 (S): CB 64.910 64.910 64.111 0.800 RESID 65 (S): H 7.670 7.670 7.604 0.066 RESID 66 (T): N 117.110 117.110 119.049 -1.939 RESID 66 (T): HA 5.270 5.270 5.039 0.231 RESID 66 (T): C 173.950 173.950 173.740 0.210 RESID 66 (T): CA 62.340 62.340 62.203 0.137 RESID 66 (T): CB 70.080 70.080 70.270 -0.190 RESID 66 (T): H 8.730 8.730 8.498 0.232 RESID 67 (L): N 127.110 127.110 126.399 0.711 RESID 67 (L): HA 5.060 5.060 4.531 0.529 RESID 67 (L): C 175.770 175.770 174.999 0.771 RESID 67 (L): CA 53.900 53.900 53.424 0.476 RESID 67 (L): CB 44.260 44.260 44.966 -0.706 RESID 67 (L): H 9.410 9.410 8.978 0.432 RESID 68 (H): N 118.380 118.380 119.978 -1.598 RESID 68 (H): HA 5.240 5.240 5.276 -0.036 RESID 68 (H): C 173.150 173.150 174.586 -1.436 RESID 68 (H): CA 55.000 55.000 54.988 0.012 RESID 68 (H): CB 30.530 30.530 31.078 -0.548 RESID 68 (H): H 9.230 9.230 8.879 0.351 RESID 69 (L): N 124.460 124.460 127.535 -3.075 RESID 69 (L): HA 5.190 5.190 5.101 0.089 RESID 69 (L): C 175.270 175.270 174.456 0.814 RESID 69 (L): CA 53.890 53.890 53.774 0.116 RESID 69 (L): CB 44.380 44.380 43.707 0.673 RESID 69 (L): H 8.340 8.340 8.875 -0.535 RESID 70 (V): N 126.940 126.940 125.974 0.966 RESID 70 (V): HA 4.350 4.350 4.494 -0.144 RESID 70 (V): C 174.000 174.000 174.046 -0.046 RESID 70 (V): CA 60.800 60.800 59.813 0.987 RESID 70 (V): CB 34.910 34.910 35.505 -0.595 RESID 70 (V): H 9.200 9.200 8.941 0.259 RESID 71 (L): N 123.130 123.130 127.756 -4.626 RESID 71 (L): HA 5.060 5.060 5.214 -0.154 RESID 71 (L): C 177.830 177.830 177.395 0.435 RESID 71 (L): CA 53.940 53.940 53.407 0.532 RESID 71 (L): CB 42.850 42.850 42.626 0.224 RESID 71 (L): H 8.120 8.120 8.471 -0.351 RESID 72 (R): N 123.490 123.490 125.674 -2.184 RESID 72 (R): HA 4.301 4.301 4.344 -0.043 RESID 72 (R): C 175.350 175.350 174.629 0.721 RESID 72 (R): CA 55.610 55.610 56.221 -0.611 RESID 72 (R): CB 31.350 31.350 31.068 0.282 RESID 72 (R): H 8.580 8.580 8.673 -0.093 N HA C CA CB H RESID 3 (I): -4.557 -0.031 -1.020 0.619 0.547 0.340 RESID 4 (F): -1.436 0.571 -0.022 -0.326 1.007 0.833 RESID 5 (V): -1.707 -0.013 0.061 -0.676 0.798 -0.018 RESID 6 (K): -1.944 0.264 0.562 -0.086 -0.301 -0.410 RESID 7 (T): -6.139 0.259 1.622 -1.933 0.582 -0.240 RESID 8 (L): -1.361 -0.039 2.040 1.024 -0.326 0.531 RESID 9 (T): -2.576 -0.000 -0.063 0.440 0.763 0.013 RESID 10 (G): -2.271 ----- 0.273 0.184 ----- -0.183 RESID 11 (K): -0.073 0.074 0.376 -0.476 0.268 -0.780 RESID 12 (T): -2.205 -0.336 0.425 1.134 -0.532 0.387 RESID 13 (I): -0.022 0.018 0.374 1.017 0.095 0.261 RESID 14 (T): -0.685 -0.160 -0.302 -0.323 -0.354 0.260 RESID 15 (L): -2.178 0.068 -0.417 -0.757 1.773 -0.201 RESID 16 (E): -0.145 0.085 0.287 -0.343 -0.852 -0.495 RESID 17 (V): -3.712 -0.432 -0.959 -0.851 0.521 0.098 RESID 18 (E): -3.325 0.244 -0.069 0.361 -0.800 -0.191 RESID 19 (P): ----- -0.058 -2.403 0.020 0.119 ----- RESID 20 (S): -7.249 0.065 -0.242 -1.066 0.264 -0.967 RESID 21 (D): -1.413 0.048 0.151 0.499 -1.336 0.503 RESID 22 (T): -5.290 0.174 0.201 -1.666 0.576 -0.332 RESID 23 (I): -0.616 -0.063 1.338 -1.039 -1.854 0.003 RESID 24 (E): -0.448 0.034 0.138 0.064 -1.183 1.248 RESID 25 (N): 2.963 0.008 0.337 0.045 0.300 0.217 RESID 26 (V): 0.565 -0.251 0.555 0.820 -0.773 0.435 RESID 27 (K): -1.923 0.501 1.450 -0.667 1.479 0.587 RESID 28 (A): 2.421 0.036 1.185 0.569 -0.631 -0.072 RESID 29 (K): 0.095 0.172 1.368 0.052 0.886 -0.158 RESID 30 (I): 0.395 -0.079 0.789 0.304 -0.893 -0.089 RESID 31 (Q): 2.960 -0.034 0.746 0.451 -0.749 0.279 RESID 32 (D): -0.381 0.007 -1.033 0.212 -0.303 -0.246 RESID 33 (K): -3.381 0.136 -0.450 -0.142 0.945 -0.396 RESID 34 (E): -0.353 0.102 1.350 -0.538 1.469 0.621 RESID 35 (G): 0.029 ----- -0.638 0.090 ----- 0.302 RESID 36 (I): -2.177 0.207 -0.421 -0.682 2.275 -1.315 RESID 37 (P): ----- 0.221 0.492 -0.642 0.404 ----- RESID 38 (P): ----- -0.116 -0.273 0.674 0.893 ----- RESID 39 (D): -4.381 0.026 -0.382 -0.986 -0.957 -0.008 RESID 40 (Q): 0.251 0.267 -0.941 -1.077 0.537 -0.090 RESID 41 (Q): -0.618 -0.158 0.651 0.462 1.937 0.162 RESID 42 (R): -1.701 -0.151 0.122 0.629 -0.804 -0.486 RESID 43 (L): -3.619 ----- -0.403 -1.425 1.481 -0.065 RESID 44 (I): 1.037 0.100 1.947 -1.541 -0.387 0.642 RESID 45 (F): -1.300 0.000 0.074 1.001 0.970 -0.309 RESID 46 (A): 1.623 -0.086 -0.695 -0.107 0.006 -0.421 RESID 47 (G): -1.245 ----- -0.872 -0.387 ----- -0.698 RESID 48 (K): 0.833 0.019 -0.908 -0.311 0.005 0.051 RESID 49 (Q): 0.344 0.270 0.036 -0.601 -0.435 0.022 RESID 50 (L): -1.951 -0.064 0.990 0.550 -1.206 -0.399 RESID 51 (E): 0.313 0.054 -0.801 0.871 -0.533 0.437 RESID 52 (D): -2.325 -0.041 -0.311 -0.464 0.152 -0.705 RESID 53 (G): 1.941 ----- -0.035 0.167 ----- 0.853 RESID 54 (R): -0.662 0.016 -0.110 -0.200 -0.167 0.063 RESID 55 (T): -3.445 0.366 0.582 -0.868 1.113 0.116 RESID 56 (L): -3.060 0.037 1.831 0.558 -0.907 -0.958 RESID 57 (S): -2.067 0.139 1.325 -0.760 -0.207 0.377 RESID 58 (D): 0.777 -0.033 -0.610 0.272 -0.323 0.090 RESID 59 (Y): -0.210 0.135 -0.423 0.538 1.546 -0.154 RESID 60 (N): -2.041 -0.014 -0.683 0.060 0.261 0.423 RESID 61 (I): -0.876 0.105 -0.685 0.434 -1.737 -0.186 RESID 62 (Q): 3.795 -0.044 1.179 -0.773 -1.554 -0.553 RESID 63 (K): -4.274 0.075 -1.248 -0.467 0.711 -0.357 RESID 64 (E): -7.721 -0.095 -0.967 0.250 -2.998 0.353 RESID 65 (S): -0.214 0.267 -2.009 0.944 0.800 0.066 RESID 66 (T): -1.939 0.231 0.210 0.137 -0.190 0.232 RESID 67 (L): 0.711 0.529 0.771 0.476 -0.706 0.432 RESID 68 (H): -1.598 -0.036 -1.436 0.012 -0.548 0.351 RESID 69 (L): -3.075 0.089 0.814 0.116 0.673 -0.535 RESID 70 (V): 0.966 -0.144 -0.046 0.987 -0.595 0.259 RESID 71 (L): -4.626 -0.154 0.435 0.532 0.224 -0.351 RESID 72 (R): -2.184 -0.043 0.721 -0.611 0.282 -0.093 DATA CS_STAT_INFO N RMS: 2.620 ppm Count: 68 Average Difference: 1.328 +/- 2.275 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 74 Average Difference: -0.081 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 71 Average Difference: -0.099 +/- 0.905 ppm DATA CS_STAT_INFO CA RMS: 0.705 ppm Count: 71 Average Difference: 0.064 +/- 0.707 ppm DATA CS_STAT_INFO CB RMS: 0.970 ppm Count: 67 Average Difference: -0.026 +/- 0.977 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 68 Average Difference: 0.001 +/- 0.467 ppm ############################################################################ For conformer 251: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.428 3.792 RESID 2 (Q): HA 5.249 5.249 5.514 -0.265 RESID 2 (Q): C 175.920 175.920 175.464 0.456 RESID 2 (Q): CA 55.080 55.080 54.503 0.577 RESID 2 (Q): CB 30.760 30.760 31.322 -0.562 RESID 2 (Q): H 8.900 8.900 8.349 0.551 RESID 3 (I): N 115.340 115.340 115.773 -0.433 RESID 3 (I): HA 4.213 4.213 4.145 0.068 RESID 3 (I): C 172.450 172.450 173.334 -0.884 RESID 3 (I): CA 59.570 59.570 59.639 -0.069 RESID 3 (I): CB 42.210 42.210 42.136 0.074 RESID 3 (I): H 8.320 8.320 8.827 -0.507 RESID 4 (F): N 118.110 118.110 119.643 -1.533 RESID 4 (F): HA 5.630 5.630 5.544 0.086 RESID 4 (F): C 175.320 175.320 175.196 0.124 RESID 4 (F): CA 55.210 55.210 55.164 0.046 RESID 4 (F): CB 41.480 41.480 41.098 0.382 RESID 4 (F): H 8.610 8.610 8.592 0.017 RESID 5 (V): N 121.000 121.000 122.692 -1.692 RESID 5 (V): HA 4.725 4.725 4.851 -0.126 RESID 5 (V): C 174.870 174.870 174.848 0.022 RESID 5 (V): CA 60.620 60.620 61.426 -0.806 RESID 5 (V): CB 34.230 34.230 33.846 0.384 RESID 5 (V): H 9.300 9.300 9.327 -0.027 RESID 6 (K): N 127.520 127.520 129.345 -1.825 RESID 6 (K): HA 5.367 5.367 5.193 0.174 RESID 6 (K): C 177.140 177.140 175.964 1.176 RESID 6 (K): CA 54.520 54.520 54.631 -0.111 RESID 6 (K): CB 35.050 35.050 35.978 -0.928 RESID 6 (K): H 8.820 8.820 9.410 -0.590 RESID 7 (T): N 115.400 115.400 118.258 -2.858 RESID 7 (T): HA 4.970 4.970 4.714 0.256 RESID 7 (T): C 176.910 176.910 175.613 1.297 RESID 7 (T): CA 60.470 60.470 60.793 -0.323 RESID 7 (T): CB 70.630 70.630 70.901 -0.271 RESID 7 (T): H 8.730 8.730 9.104 -0.374 RESID 8 (L): N 121.330 121.330 122.363 -1.033 RESID 8 (L): HA 4.310 4.310 4.353 -0.043 RESID 8 (L): C 178.800 178.800 177.294 1.506 RESID 8 (L): CA 57.580 57.580 56.967 0.613 RESID 8 (L): CB 41.970 41.970 41.889 0.081 RESID 8 (L): H 9.100 9.100 8.178 0.922 RESID 9 (T): N 105.590 105.590 111.102 -5.512 RESID 9 (T): HA 4.428 4.428 4.352 0.076 RESID 9 (T): C 175.520 175.520 175.385 0.135 RESID 9 (T): CA 61.400 61.400 61.966 -0.566 RESID 9 (T): CB 69.140 69.140 68.266 0.874 RESID 9 (T): H 7.630 7.630 7.535 0.095 RESID 10 (G): N 108.890 108.890 111.331 -2.441 RESID 10 (G): C 174.070 174.070 173.967 0.103 RESID 10 (G): CA 45.460 45.460 45.521 -0.061 RESID 10 (G): H 7.810 7.810 8.086 -0.276 RESID 11 (K): N 121.600 121.600 121.045 0.555 RESID 11 (K): HA 4.361 4.361 4.557 -0.196 RESID 11 (K): C 175.940 175.940 175.559 0.381 RESID 11 (K): CA 56.280 56.280 55.606 0.674 RESID 11 (K): CB 33.200 33.200 33.999 -0.799 RESID 11 (K): H 7.280 7.280 7.817 -0.537 RESID 12 (T): N 120.440 120.440 117.300 3.140 RESID 12 (T): HA 5.046 5.046 5.133 -0.087 RESID 12 (T): C 174.320 174.320 174.031 0.289 RESID 12 (T): CA 62.390 62.390 61.006 1.384 RESID 12 (T): CB 69.910 69.910 70.589 -0.679 RESID 12 (T): H 8.650 8.650 8.227 0.423 RESID 13 (I): N 127.110 127.110 121.587 5.523 RESID 13 (I): HA 4.544 4.544 4.812 -0.268 RESID 13 (I): C 175.220 175.220 174.026 1.194 RESID 13 (I): CA 59.980 59.980 59.087 0.893 RESID 13 (I): CB 40.950 40.950 40.891 0.059 RESID 13 (I): H 9.450 9.450 8.910 0.540 RESID 14 (T): N 121.520 121.520 120.561 0.959 RESID 14 (T): HA 4.964 4.964 5.526 -0.562 RESID 14 (T): C 173.790 173.790 173.850 -0.060 RESID 14 (T): CA 61.940 61.940 62.016 -0.076 RESID 14 (T): CB 69.650 69.650 69.998 -0.347 RESID 14 (T): H 8.710 8.710 8.523 0.187 RESID 15 (L): N 124.800 124.800 125.454 -0.654 RESID 15 (L): HA 4.780 4.780 4.836 -0.056 RESID 15 (L): C 174.670 174.670 175.066 -0.396 RESID 15 (L): CA 52.830 52.830 53.738 -0.908 RESID 15 (L): CB 47.070 47.070 45.521 1.549 RESID 15 (L): H 8.710 8.710 8.861 -0.151 RESID 16 (E): N 122.160 122.160 124.461 -2.301 RESID 16 (E): HA 4.917 4.917 5.308 -0.391 RESID 16 (E): C 175.860 175.860 175.865 -0.005 RESID 16 (E): CA 54.820 54.820 55.637 -0.817 RESID 16 (E): CB 29.450 29.450 30.502 -1.052 RESID 16 (E): H 8.140 8.140 8.557 -0.417 RESID 17 (V): N 117.210 117.210 120.813 -3.603 RESID 17 (V): HA 4.714 4.714 4.914 -0.200 RESID 17 (V): C 174.160 174.160 175.110 -0.950 RESID 17 (V): CA 58.430 58.430 58.508 -0.078 RESID 17 (V): CB 36.400 36.400 35.353 1.047 RESID 17 (V): H 8.900 8.900 8.998 -0.098 RESID 18 (E): N 118.990 118.990 121.440 -2.450 RESID 18 (E): HA 5.079 5.079 4.792 0.287 RESID 18 (E): C 176.160 176.160 175.504 0.656 RESID 18 (E): CA 52.720 52.720 52.784 -0.064 RESID 18 (E): CB 30.310 30.310 29.693 0.617 RESID 18 (E): H 8.640 8.640 8.569 0.071 RESID 19 (P): HA 4.141 4.141 4.295 -0.154 RESID 19 (P): C 175.310 175.310 177.949 -2.639 RESID 19 (P): CA 65.470 65.470 65.356 0.114 RESID 19 (P): CB 31.950 31.950 31.894 0.056 RESID 20 (S): N 103.400 103.400 111.056 -7.656 RESID 20 (S): HA 4.370 4.370 4.361 0.009 RESID 20 (S): C 174.660 174.660 174.325 0.335 RESID 20 (S): CA 57.400 57.400 58.554 -1.154 RESID 20 (S): CB 63.370 63.370 62.352 1.018 RESID 20 (S): H 7.040 7.040 8.178 -1.138 RESID 21 (D): N 123.480 123.480 122.554 0.926 RESID 21 (D): HA 4.695 4.695 4.742 -0.047 RESID 21 (D): C 176.360 176.360 175.926 0.434 RESID 21 (D): CA 55.700 55.700 54.687 1.013 RESID 21 (D): CB 40.800 40.800 41.704 -0.904 RESID 21 (D): H 8.030 8.030 7.704 0.326 RESID 22 (T): N 108.800 108.800 111.893 -3.093 RESID 22 (T): HA 4.920 4.920 4.930 -0.010 RESID 22 (T): C 176.750 176.750 176.068 0.682 RESID 22 (T): CA 59.690 59.690 61.205 -1.515 RESID 22 (T): CB 71.200 71.200 70.972 0.227 RESID 22 (T): H 7.900 7.900 8.225 -0.325 RESID 23 (I): N 121.190 121.190 122.704 -1.514 RESID 23 (I): HA 3.657 3.657 3.877 -0.220 RESID 23 (I): C 179.040 179.040 177.792 1.248 RESID 23 (I): CA 62.260 62.260 62.416 -0.156 RESID 23 (I): CB 34.350 34.350 36.325 -1.975 RESID 23 (I): H 8.560 8.560 8.512 0.048 RESID 24 (E): N 120.830 120.830 120.823 0.007 RESID 24 (E): HA 3.917 3.917 3.887 0.030 RESID 24 (E): C 178.640 178.640 178.486 0.154 RESID 24 (E): CA 60.220 60.220 59.987 0.233 RESID 24 (E): CB 28.280 28.280 29.446 -1.166 RESID 24 (E): H 9.760 9.760 8.346 1.414 RESID 25 (N): N 120.570 120.570 117.481 3.089 RESID 25 (N): HA 4.525 4.525 4.538 -0.013 RESID 25 (N): C 178.380 178.380 177.781 0.599 RESID 25 (N): CA 56.060 56.060 56.044 0.016 RESID 25 (N): CB 38.450 38.450 38.713 -0.263 RESID 25 (N): H 7.920 7.920 7.489 0.431 RESID 26 (V): N 121.710 121.710 120.340 1.370 RESID 26 (V): HA 3.397 3.397 3.594 -0.197 RESID 26 (V): C 177.950 177.950 177.760 0.190 RESID 26 (V): CA 67.660 67.660 66.765 0.895 RESID 26 (V): CB 30.840 30.840 31.335 -0.495 RESID 26 (V): H 8.070 8.070 7.920 0.150 RESID 27 (K): N 118.860 118.860 119.863 -1.003 RESID 27 (K): HA 4.580 4.580 4.263 0.317 RESID 27 (K): C 180.550 180.550 178.813 1.737 RESID 27 (K): CA 59.250 59.250 59.523 -0.272 RESID 27 (K): CB 33.730 33.730 32.255 1.474 RESID 27 (K): H 8.560 8.560 8.241 0.319 RESID 28 (A): N 123.440 123.440 122.356 1.084 RESID 28 (A): HA 4.160 4.160 4.217 -0.057 RESID 28 (A): C 180.300 180.300 179.137 1.163 RESID 28 (A): CA 55.370 55.370 54.691 0.678 RESID 28 (A): CB 17.710 17.710 18.482 -0.772 RESID 28 (A): H 8.060 8.060 7.563 0.497 RESID 29 (K): N 119.940 119.940 120.086 -0.146 RESID 29 (K): HA 4.207 4.207 3.990 0.217 RESID 29 (K): C 180.320 180.320 178.973 1.347 RESID 29 (K): CA 59.650 59.650 59.623 0.027 RESID 29 (K): CB 33.290 33.290 32.353 0.937 RESID 29 (K): H 7.850 7.850 7.838 0.012 RESID 30 (I): N 121.080 121.080 119.853 1.227 RESID 30 (I): HA 3.507 3.507 3.633 -0.126 RESID 30 (I): C 178.310 178.310 177.353 0.957 RESID 30 (I): CA 66.150 66.150 65.598 0.552 RESID 30 (I): CB 36.800 36.800 37.870 -1.070 RESID 30 (I): H 8.280 8.280 8.268 0.012 RESID 31 (Q): N 123.490 123.490 119.715 3.775 RESID 31 (Q): HA 3.829 3.829 3.881 -0.052 RESID 31 (Q): C 178.890 178.890 177.982 0.908 RESID 31 (Q): CA 60.000 60.000 59.145 0.855 RESID 31 (Q): CB 27.720 27.720 28.420 -0.700 RESID 31 (Q): H 8.580 8.580 7.818 0.762 RESID 32 (D): N 119.360 119.360 119.353 0.007 RESID 32 (D): HA 4.354 4.354 4.339 0.015 RESID 32 (D): C 177.250 177.250 178.184 -0.934 RESID 32 (D): CA 57.190 57.190 57.022 0.168 RESID 32 (D): CB 40.580 40.580 40.861 -0.281 RESID 32 (D): H 8.010 8.010 8.205 -0.195 RESID 33 (K): N 115.130 115.130 118.000 -2.870 RESID 33 (K): HA 4.337 4.337 4.314 0.023 RESID 33 (K): C 177.870 177.870 178.621 -0.751 RESID 33 (K): CA 58.050 58.050 57.941 0.109 RESID 33 (K): CB 34.170 34.170 33.720 0.450 RESID 33 (K): H 7.430 7.430 7.535 -0.105 RESID 34 (E): N 113.870 113.870 115.807 -1.937 RESID 34 (E): HA 4.625 4.625 4.448 0.177 RESID 34 (E): C 177.840 177.840 177.209 0.631 RESID 34 (E): CA 55.170 55.170 56.263 -1.093 RESID 34 (E): CB 32.660 32.660 30.709 1.951 RESID 34 (E): H 8.740 8.740 8.001 0.739 RESID 35 (G): N 108.650 108.650 107.197 1.453 RESID 35 (G): C 173.960 173.960 174.396 -0.436 RESID 35 (G): CA 46.080 46.080 45.342 0.738 RESID 35 (G): H 8.530 8.530 7.911 0.619 RESID 36 (I): N 119.880 119.880 123.407 -3.527 RESID 36 (I): HA 4.445 4.445 4.399 0.046 RESID 36 (I): C 173.590 173.590 174.943 -1.353 RESID 36 (I): CA 57.750 57.750 56.717 1.033 RESID 36 (I): CB 40.580 40.580 37.599 2.981 RESID 36 (I): H 6.150 6.150 7.821 -1.671 RESID 37 (P): HA 4.634 4.634 4.709 -0.075 RESID 37 (P): C 176.940 176.940 176.210 0.730 RESID 37 (P): CA 61.660 61.660 61.322 0.338 RESID 37 (P): CB 31.850 31.850 31.509 0.341 RESID 38 (P): HA 4.117 4.117 4.232 -0.115 RESID 38 (P): C 178.320 178.320 178.608 -0.288 RESID 38 (P): CA 66.260 66.260 65.528 0.732 RESID 38 (P): CB 32.890 32.890 31.863 1.027 RESID 39 (D): N 113.380 113.380 116.372 -2.992 RESID 39 (D): HA 4.430 4.430 4.339 0.091 RESID 39 (D): C 177.090 177.090 177.285 -0.195 RESID 39 (D): CA 55.640 55.640 56.590 -0.950 RESID 39 (D): CB 39.540 39.540 40.410 -0.870 RESID 39 (D): H 8.550 8.550 8.659 -0.109 RESID 40 (Q): N 116.780 116.780 116.451 0.329 RESID 40 (Q): HA 4.464 4.464 4.424 0.040 RESID 40 (Q): C 175.380 175.380 175.921 -0.541 RESID 40 (Q): CA 55.640 55.640 55.753 -0.113 RESID 40 (Q): CB 30.140 30.140 29.572 0.568 RESID 40 (Q): H 7.820 7.820 7.739 0.081 RESID 41 (Q): N 117.720 117.720 119.546 -1.826 RESID 41 (Q): HA 4.244 4.244 4.486 -0.242 RESID 41 (Q): C 176.300 176.300 174.899 1.401 RESID 41 (Q): CA 56.470 56.470 56.084 0.386 RESID 41 (Q): CB 31.650 31.650 29.994 1.657 RESID 41 (Q): H 7.480 7.480 7.809 -0.329 RESID 42 (R): N 122.680 122.680 122.558 0.122 RESID 42 (R): HA 4.500 4.500 4.701 -0.201 RESID 42 (R): C 174.050 174.050 174.570 -0.520 RESID 42 (R): CA 55.050 55.050 52.968 2.082 RESID 42 (R): CB 31.750 31.750 32.657 -0.907 RESID 42 (R): H 8.530 8.530 8.932 -0.402 RESID 43 (L): N 124.040 124.040 125.577 -1.537 RESID 43 (L): C 175.290 175.290 176.162 -0.872 RESID 43 (L): CA 52.980 52.980 53.836 -0.856 RESID 43 (L): CB 45.790 45.790 42.834 2.956 RESID 43 (L): H 8.820 8.820 8.764 0.056 RESID 44 (I): N 121.920 121.920 122.951 -1.031 RESID 44 (I): HA 4.992 4.992 4.752 0.240 RESID 44 (I): C 176.060 176.060 174.220 1.840 RESID 44 (I): CA 58.980 58.980 58.856 0.124 RESID 44 (I): CB 41.420 41.420 39.211 2.209 RESID 44 (I): H 9.030 9.030 9.115 -0.085 RESID 45 (F): N 125.390 125.390 127.650 -2.260 RESID 45 (F): HA 5.045 5.045 4.980 0.065 RESID 45 (F): C 174.470 174.470 174.976 -0.506 RESID 45 (F): CA 57.020 57.020 55.970 1.050 RESID 45 (F): CB 43.760 43.760 42.564 1.196 RESID 45 (F): H 8.830 8.830 8.572 0.258 RESID 46 (A): N 132.200 132.200 129.965 2.235 RESID 46 (A): HA 3.690 3.690 3.681 0.009 RESID 46 (A): C 177.290 177.290 177.241 0.049 RESID 46 (A): CA 52.540 52.540 52.754 -0.214 RESID 46 (A): CB 16.570 16.570 16.389 0.181 RESID 46 (A): H 8.810 8.810 8.754 0.056 RESID 47 (G): N 102.340 102.340 103.313 -0.973 RESID 47 (G): C 173.810 173.810 174.608 -0.798 RESID 47 (G): CA 45.350 45.350 45.101 0.249 RESID 47 (G): H 8.130 8.130 8.213 -0.083 RESID 48 (K): N 121.570 121.570 120.680 0.890 RESID 48 (K): HA 4.622 4.622 4.567 0.055 RESID 48 (K): C 174.700 174.700 175.378 -0.678 RESID 48 (K): CA 54.550 54.550 54.715 -0.165 RESID 48 (K): CB 34.530 34.530 34.340 0.190 RESID 48 (K): H 7.980 7.980 8.403 -0.423 RESID 49 (Q): N 122.410 122.410 125.177 -2.767 RESID 49 (Q): HA 4.560 4.560 4.464 0.096 RESID 49 (Q): C 175.670 175.670 175.716 -0.046 RESID 49 (Q): CA 55.740 55.740 55.992 -0.252 RESID 49 (Q): CB 29.000 29.000 29.354 -0.354 RESID 49 (Q): H 8.600 8.600 8.529 0.071 RESID 50 (L): N 125.520 125.520 126.365 -0.845 RESID 50 (L): HA 4.090 4.090 4.165 -0.075 RESID 50 (L): C 176.660 176.660 176.289 0.371 RESID 50 (L): CA 54.240 54.240 53.907 0.333 RESID 50 (L): CB 41.570 41.570 42.711 -1.141 RESID 50 (L): H 8.530 8.530 8.370 0.160 RESID 51 (E): N 122.940 122.940 122.950 -0.010 RESID 51 (E): HA 4.488 4.488 4.539 -0.051 RESID 51 (E): C 175.870 175.870 177.025 -1.155 RESID 51 (E): CA 55.960 55.960 55.602 0.358 RESID 51 (E): CB 31.570 31.570 31.305 0.265 RESID 51 (E): H 8.400 8.400 8.588 -0.188 RESID 52 (D): N 120.030 120.030 125.126 -5.096 RESID 52 (D): HA 4.359 4.359 4.374 -0.015 RESID 52 (D): C 177.330 177.330 177.814 -0.484 RESID 52 (D): CA 56.960 56.960 58.108 -1.148 RESID 52 (D): CB 40.850 40.850 40.719 0.131 RESID 52 (D): H 8.160 8.160 8.802 -0.642 RESID 53 (G): N 106.660 106.660 105.839 0.821 RESID 53 (G): C 174.870 174.870 174.200 0.670 RESID 53 (G): CA 45.170 45.170 44.975 0.195 RESID 53 (G): H 9.390 9.390 8.596 0.794 RESID 54 (R): N 119.050 119.050 120.343 -1.293 RESID 54 (R): HA 4.695 4.695 4.664 0.031 RESID 54 (R): C 175.350 175.350 175.364 -0.014 RESID 54 (R): CA 54.390 54.390 54.210 0.180 RESID 54 (R): CB 32.650 32.650 33.093 -0.443 RESID 54 (R): H 7.460 7.460 7.410 0.050 RESID 55 (T): N 108.400 108.400 112.778 -4.378 RESID 55 (T): HA 5.240 5.240 4.717 0.523 RESID 55 (T): C 176.560 176.560 176.070 0.490 RESID 55 (T): CA 59.690 59.690 61.090 -1.400 RESID 55 (T): CB 72.260 72.260 70.012 2.248 RESID 55 (T): H 8.730 8.730 8.823 -0.093 RESID 56 (L): N 117.920 117.920 121.249 -3.329 RESID 56 (L): HA 4.060 4.060 4.002 0.058 RESID 56 (L): C 180.810 180.810 178.751 2.059 RESID 56 (L): CA 58.710 58.710 58.164 0.546 RESID 56 (L): CB 40.370 40.370 41.457 -1.087 RESID 56 (L): H 8.140 8.140 8.755 -0.615 RESID 57 (S): N 113.330 113.330 114.865 -1.535 RESID 57 (S): HA 4.370 4.370 4.153 0.217 RESID 57 (S): C 178.310 178.310 176.493 1.817 RESID 57 (S): CA 61.080 61.080 62.417 -1.337 RESID 57 (S): CB 62.530 62.530 62.781 -0.251 RESID 57 (S): H 8.470 8.470 7.933 0.537 RESID 58 (D): N 124.190 124.190 121.038 3.152 RESID 58 (D): HA 4.296 4.296 4.320 -0.024 RESID 58 (D): C 177.400 177.400 176.731 0.669 RESID 58 (D): CA 57.180 57.180 56.423 0.757 RESID 58 (D): CB 40.100 40.100 40.279 -0.179 RESID 58 (D): H 7.930 7.930 7.799 0.131 RESID 59 (Y): N 115.510 115.510 115.197 0.313 RESID 59 (Y): HA 4.670 4.670 4.603 0.067 RESID 59 (Y): C 174.700 174.700 174.606 0.094 RESID 59 (Y): CA 58.250 58.250 57.156 1.094 RESID 59 (Y): CB 40.070 40.070 39.270 0.800 RESID 59 (Y): H 7.250 7.250 7.192 0.058 RESID 60 (N): N 115.900 115.900 114.496 1.404 RESID 60 (N): HA 4.355 4.355 4.320 0.035 RESID 60 (N): C 174.340 174.340 174.328 0.012 RESID 60 (N): CA 54.120 54.120 54.012 0.108 RESID 60 (N): CB 37.410 37.410 36.630 0.780 RESID 60 (N): H 8.150 8.150 8.025 0.125 RESID 61 (I): N 118.600 118.600 120.178 -1.578 RESID 61 (I): HA 3.393 3.393 3.675 -0.282 RESID 61 (I): C 174.610 174.610 175.930 -1.320 RESID 61 (I): CA 62.420 62.420 60.061 2.359 RESID 61 (I): CB 36.740 36.740 35.709 1.031 RESID 61 (I): H 7.250 7.250 7.620 -0.370 RESID 62 (Q): N 124.740 124.740 126.114 -1.374 RESID 62 (Q): HA 4.506 4.506 4.508 -0.002 RESID 62 (Q): C 175.970 175.970 176.637 -0.667 RESID 62 (Q): CA 53.660 53.660 53.866 -0.206 RESID 62 (Q): CB 31.650 31.650 30.424 1.226 RESID 62 (Q): H 7.610 7.610 7.999 -0.389 RESID 63 (K): N 120.300 120.300 121.162 -0.862 RESID 63 (K): HA 4.001 4.001 4.200 -0.199 RESID 63 (K): C 175.810 175.810 177.141 -1.331 RESID 63 (K): CA 57.790 57.790 56.906 0.884 RESID 63 (K): CB 32.650 32.650 31.655 0.995 RESID 63 (K): H 8.490 8.490 8.586 -0.096 RESID 64 (E): N 113.950 113.950 120.434 -6.484 RESID 64 (E): HA 3.465 3.465 3.312 0.153 RESID 64 (E): C 175.250 175.250 175.972 -0.722 RESID 64 (E): CA 57.890 57.890 57.636 0.253 RESID 64 (E): CB 25.900 25.900 28.273 -2.373 RESID 64 (E): H 9.280 9.280 8.945 0.335 RESID 65 (S): N 114.730 114.730 115.469 -0.739 RESID 65 (S): HA 4.640 4.640 4.498 0.142 RESID 65 (S): C 172.160 172.160 173.779 -1.619 RESID 65 (S): CA 60.890 60.890 60.820 0.070 RESID 65 (S): CB 64.910 64.910 64.073 0.837 RESID 65 (S): H 7.670 7.670 7.642 0.028 RESID 66 (T): N 117.110 117.110 119.562 -2.452 RESID 66 (T): HA 5.270 5.270 5.190 0.080 RESID 66 (T): C 173.950 173.950 174.395 -0.445 RESID 66 (T): CA 62.340 62.340 62.103 0.237 RESID 66 (T): CB 70.080 70.080 69.895 0.185 RESID 66 (T): H 8.730 8.730 8.416 0.314 RESID 67 (L): N 127.110 127.110 127.586 -0.476 RESID 67 (L): HA 5.060 5.060 4.616 0.444 RESID 67 (L): C 175.770 175.770 175.501 0.269 RESID 67 (L): CA 53.900 53.900 54.565 -0.665 RESID 67 (L): CB 44.260 44.260 43.413 0.847 RESID 67 (L): H 9.410 9.410 9.263 0.147 RESID 68 (H): N 118.380 118.380 121.385 -3.005 RESID 68 (H): HA 5.240 5.240 5.565 -0.325 RESID 68 (H): C 173.150 173.150 173.690 -0.540 RESID 68 (H): CA 55.000 55.000 53.837 1.163 RESID 68 (H): CB 30.530 30.530 33.419 -2.889 RESID 68 (H): H 9.230 9.230 8.778 0.452 RESID 69 (L): N 124.460 124.460 129.388 -4.928 RESID 69 (L): HA 5.190 5.190 5.155 0.035 RESID 69 (L): C 175.270 175.270 174.130 1.140 RESID 69 (L): CA 53.890 53.890 53.570 0.320 RESID 69 (L): CB 44.380 44.380 44.239 0.141 RESID 69 (L): H 8.340 8.340 8.271 0.069 RESID 70 (V): N 126.940 126.940 126.532 0.408 RESID 70 (V): HA 4.350 4.350 4.227 0.123 RESID 70 (V): C 174.000 174.000 174.514 -0.514 RESID 70 (V): CA 60.800 60.800 60.983 -0.183 RESID 70 (V): CB 34.910 34.910 34.613 0.297 RESID 70 (V): H 9.200 9.200 8.789 0.411 RESID 71 (L): N 123.130 123.130 125.108 -1.978 RESID 71 (L): HA 5.060 5.060 5.167 -0.107 RESID 71 (L): C 177.830 177.830 176.852 0.978 RESID 71 (L): CA 53.940 53.940 52.727 1.213 RESID 71 (L): CB 42.850 42.850 43.308 -0.458 RESID 71 (L): H 8.120 8.120 8.159 -0.039 RESID 72 (R): N 123.490 123.490 122.611 0.879 RESID 72 (R): HA 4.301 4.301 3.989 0.312 RESID 72 (R): C 175.350 175.350 176.378 -1.028 RESID 72 (R): CA 55.610 55.610 56.587 -0.977 RESID 72 (R): CB 31.350 31.350 30.692 0.659 RESID 72 (R): H 8.580 8.580 8.249 0.331 N HA C CA CB H RESID 3 (I): -0.433 0.068 -0.884 -0.069 0.074 -0.507 RESID 4 (F): -1.533 0.086 0.124 0.046 0.382 0.017 RESID 5 (V): -1.692 -0.126 0.022 -0.806 0.384 -0.027 RESID 6 (K): -1.825 0.174 1.176 -0.111 -0.928 -0.590 RESID 7 (T): -2.858 0.256 1.297 -0.323 -0.271 -0.374 RESID 8 (L): -1.033 -0.043 1.506 0.613 0.081 0.922 RESID 9 (T): -5.512 0.076 0.135 -0.566 0.874 0.095 RESID 10 (G): -2.441 ----- 0.103 -0.061 ----- -0.276 RESID 11 (K): 0.555 -0.196 0.381 0.674 -0.799 -0.537 RESID 12 (T): 3.140 -0.087 0.289 1.384 -0.679 0.423 RESID 13 (I): 5.523 -0.268 1.194 0.893 0.059 0.540 RESID 14 (T): 0.959 -0.562 -0.060 -0.076 -0.347 0.187 RESID 15 (L): -0.654 -0.056 -0.396 -0.908 1.549 -0.151 RESID 16 (E): -2.301 -0.391 -0.005 -0.817 -1.052 -0.417 RESID 17 (V): -3.603 -0.200 -0.950 -0.078 1.047 -0.098 RESID 18 (E): -2.450 0.287 0.656 -0.064 0.617 0.071 RESID 19 (P): ----- -0.154 -2.639 0.114 0.056 ----- RESID 20 (S): -7.656 0.009 0.335 -1.154 1.018 -1.138 RESID 21 (D): 0.926 -0.047 0.434 1.013 -0.904 0.326 RESID 22 (T): -3.093 -0.010 0.682 -1.515 0.227 -0.325 RESID 23 (I): -1.514 -0.220 1.248 -0.156 -1.975 0.048 RESID 24 (E): 0.007 0.030 0.154 0.233 -1.166 1.414 RESID 25 (N): 3.089 -0.013 0.599 0.016 -0.263 0.431 RESID 26 (V): 1.370 -0.197 0.190 0.895 -0.495 0.150 RESID 27 (K): -1.003 0.317 1.737 -0.272 1.474 0.319 RESID 28 (A): 1.084 -0.057 1.163 0.678 -0.772 0.497 RESID 29 (K): -0.146 0.217 1.347 0.027 0.937 0.012 RESID 30 (I): 1.227 -0.126 0.957 0.552 -1.070 0.012 RESID 31 (Q): 3.775 -0.052 0.908 0.855 -0.700 0.762 RESID 32 (D): 0.007 0.015 -0.934 0.168 -0.281 -0.195 RESID 33 (K): -2.870 0.023 -0.751 0.109 0.450 -0.105 RESID 34 (E): -1.937 0.177 0.631 -1.093 1.951 0.739 RESID 35 (G): 1.453 ----- -0.436 0.738 ----- 0.619 RESID 36 (I): -3.527 0.046 -1.353 1.033 2.981 -1.671 RESID 37 (P): ----- -0.075 0.730 0.338 0.341 ----- RESID 38 (P): ----- -0.115 -0.288 0.732 1.027 ----- RESID 39 (D): -2.992 0.091 -0.195 -0.950 -0.870 -0.109 RESID 40 (Q): 0.329 0.040 -0.541 -0.113 0.568 0.081 RESID 41 (Q): -1.826 -0.242 1.401 0.386 1.657 -0.329 RESID 42 (R): 0.122 -0.201 -0.520 2.082 -0.907 -0.402 RESID 43 (L): -1.537 ----- -0.872 -0.856 2.956 0.056 RESID 44 (I): -1.031 0.240 1.840 0.124 2.209 -0.085 RESID 45 (F): -2.260 0.065 -0.506 1.050 1.196 0.258 RESID 46 (A): 2.235 0.009 0.049 -0.214 0.181 0.056 RESID 47 (G): -0.973 ----- -0.798 0.249 ----- -0.083 RESID 48 (K): 0.890 0.055 -0.678 -0.165 0.190 -0.423 RESID 49 (Q): -2.767 0.096 -0.046 -0.252 -0.354 0.071 RESID 50 (L): -0.845 -0.075 0.371 0.333 -1.141 0.160 RESID 51 (E): -0.010 -0.051 -1.155 0.358 0.265 -0.188 RESID 52 (D): -5.096 -0.015 -0.484 -1.148 0.131 -0.642 RESID 53 (G): 0.821 ----- 0.670 0.195 ----- 0.794 RESID 54 (R): -1.293 0.031 -0.014 0.180 -0.443 0.050 RESID 55 (T): -4.378 0.523 0.490 -1.400 2.248 -0.093 RESID 56 (L): -3.329 0.058 2.059 0.546 -1.087 -0.615 RESID 57 (S): -1.535 0.217 1.817 -1.337 -0.251 0.537 RESID 58 (D): 3.152 -0.024 0.669 0.757 -0.179 0.131 RESID 59 (Y): 0.313 0.067 0.094 1.094 0.800 0.058 RESID 60 (N): 1.404 0.035 0.012 0.108 0.780 0.125 RESID 61 (I): -1.578 -0.282 -1.320 2.359 1.031 -0.370 RESID 62 (Q): -1.374 -0.002 -0.667 -0.206 1.226 -0.389 RESID 63 (K): -0.862 -0.199 -1.331 0.884 0.995 -0.096 RESID 64 (E): -6.484 0.153 -0.722 0.253 -2.373 0.335 RESID 65 (S): -0.739 0.142 -1.619 0.070 0.837 0.028 RESID 66 (T): -2.452 0.080 -0.445 0.237 0.185 0.314 RESID 67 (L): -0.476 0.444 0.269 -0.665 0.847 0.147 RESID 68 (H): -3.005 -0.325 -0.540 1.163 -2.889 0.452 RESID 69 (L): -4.928 0.035 1.140 0.320 0.141 0.069 RESID 70 (V): 0.408 0.123 -0.514 -0.183 0.297 0.411 RESID 71 (L): -1.978 -0.107 0.978 1.213 -0.458 -0.039 RESID 72 (R): 0.879 0.312 -1.028 -0.977 0.659 0.331 DATA CS_STAT_INFO N RMS: 2.610 ppm Count: 68 Average Difference: 0.947 +/- 2.451 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 74 Average Difference: -0.034 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.929 ppm Count: 71 Average Difference: -0.107 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 0.777 ppm Count: 71 Average Difference: -0.128 +/- 0.772 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 67 Average Difference: -0.175 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 68 Average Difference: -0.034 +/- 0.469 ppm ############################################################################ For conformer 252: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.628 2.592 RESID 2 (Q): HA 5.249 5.249 5.154 0.095 RESID 2 (Q): C 175.920 175.920 174.522 1.398 RESID 2 (Q): CA 55.080 55.080 54.664 0.416 RESID 2 (Q): CB 30.760 30.760 30.368 0.392 RESID 2 (Q): H 8.900 8.900 8.278 0.622 RESID 3 (I): N 115.340 115.340 118.383 -3.043 RESID 3 (I): HA 4.213 4.213 4.538 -0.325 RESID 3 (I): C 172.450 172.450 173.034 -0.584 RESID 3 (I): CA 59.570 59.570 60.001 -0.431 RESID 3 (I): CB 42.210 42.210 41.812 0.398 RESID 3 (I): H 8.320 8.320 8.154 0.166 RESID 4 (F): N 118.110 118.110 121.081 -2.971 RESID 4 (F): HA 5.630 5.630 5.611 0.019 RESID 4 (F): C 175.320 175.320 175.150 0.170 RESID 4 (F): CA 55.210 55.210 55.767 -0.557 RESID 4 (F): CB 41.480 41.480 42.271 -0.791 RESID 4 (F): H 8.610 8.610 8.591 0.019 RESID 5 (V): N 121.000 121.000 116.471 4.529 RESID 5 (V): HA 4.725 4.725 4.988 -0.263 RESID 5 (V): C 174.870 174.870 174.115 0.755 RESID 5 (V): CA 60.620 60.620 60.100 0.520 RESID 5 (V): CB 34.230 34.230 34.618 -0.388 RESID 5 (V): H 9.300 9.300 8.745 0.555 RESID 6 (K): N 127.520 127.520 128.330 -0.810 RESID 6 (K): HA 5.367 5.367 5.224 0.143 RESID 6 (K): C 177.140 177.140 176.730 0.410 RESID 6 (K): CA 54.520 54.520 54.566 -0.045 RESID 6 (K): CB 35.050 35.050 35.498 -0.448 RESID 6 (K): H 8.820 8.820 9.058 -0.238 RESID 7 (T): N 115.400 115.400 118.746 -3.346 RESID 7 (T): HA 4.970 4.970 4.761 0.209 RESID 7 (T): C 176.910 176.910 176.570 0.340 RESID 7 (T): CA 60.470 60.470 61.729 -1.259 RESID 7 (T): CB 70.630 70.630 70.109 0.521 RESID 7 (T): H 8.730 8.730 9.009 -0.279 RESID 8 (L): N 121.330 121.330 120.885 0.445 RESID 8 (L): HA 4.310 4.310 4.346 -0.036 RESID 8 (L): C 178.800 178.800 177.890 0.910 RESID 8 (L): CA 57.580 57.580 56.534 1.046 RESID 8 (L): CB 41.970 41.970 41.311 0.659 RESID 8 (L): H 9.100 9.100 8.850 0.250 RESID 9 (T): N 105.590 105.590 108.670 -3.080 RESID 9 (T): HA 4.428 4.428 4.384 0.044 RESID 9 (T): C 175.520 175.520 175.592 -0.072 RESID 9 (T): CA 61.400 61.400 61.700 -0.300 RESID 9 (T): CB 69.140 69.140 69.420 -0.280 RESID 9 (T): H 7.630 7.630 7.611 0.019 RESID 10 (G): N 108.890 108.890 111.432 -2.542 RESID 10 (G): C 174.070 174.070 173.399 0.671 RESID 10 (G): CA 45.460 45.460 44.911 0.549 RESID 10 (G): H 7.810 7.810 7.974 -0.164 RESID 11 (K): N 121.600 121.600 122.093 -0.493 RESID 11 (K): HA 4.361 4.361 4.353 0.008 RESID 11 (K): C 175.940 175.940 175.471 0.469 RESID 11 (K): CA 56.280 56.280 56.529 -0.249 RESID 11 (K): CB 33.200 33.200 33.352 -0.152 RESID 11 (K): H 7.280 7.280 7.719 -0.439 RESID 12 (T): N 120.440 120.440 121.820 -1.380 RESID 12 (T): HA 5.046 5.046 5.414 -0.368 RESID 12 (T): C 174.320 174.320 174.434 -0.114 RESID 12 (T): CA 62.390 62.390 60.922 1.468 RESID 12 (T): CB 69.910 69.910 70.106 -0.196 RESID 12 (T): H 8.650 8.650 8.397 0.253 RESID 13 (I): N 127.110 127.110 118.990 8.120 RESID 13 (I): HA 4.544 4.544 4.755 -0.211 RESID 13 (I): C 175.220 175.220 173.960 1.260 RESID 13 (I): CA 59.980 59.980 59.101 0.879 RESID 13 (I): CB 40.950 40.950 41.553 -0.603 RESID 13 (I): H 9.450 9.450 8.365 1.085 RESID 14 (T): N 121.520 121.520 118.538 2.982 RESID 14 (T): HA 4.964 4.964 4.772 0.192 RESID 14 (T): C 173.790 173.790 173.498 0.292 RESID 14 (T): CA 61.940 61.940 62.266 -0.326 RESID 14 (T): CB 69.650 69.650 69.611 0.039 RESID 14 (T): H 8.710 8.710 8.386 0.324 RESID 15 (L): N 124.800 124.800 126.768 -1.968 RESID 15 (L): HA 4.780 4.780 4.703 0.077 RESID 15 (L): C 174.670 174.670 175.217 -0.547 RESID 15 (L): CA 52.830 52.830 53.654 -0.824 RESID 15 (L): CB 47.070 47.070 43.992 3.078 RESID 15 (L): H 8.710 8.710 8.647 0.063 RESID 16 (E): N 122.160 122.160 124.261 -2.101 RESID 16 (E): HA 4.917 4.917 4.987 -0.070 RESID 16 (E): C 175.860 175.860 176.478 -0.618 RESID 16 (E): CA 54.820 54.820 56.132 -1.312 RESID 16 (E): CB 29.450 29.450 30.412 -0.962 RESID 16 (E): H 8.140 8.140 8.612 -0.472 RESID 17 (V): N 117.210 117.210 119.889 -2.679 RESID 17 (V): HA 4.714 4.714 4.680 0.034 RESID 17 (V): C 174.160 174.160 174.539 -0.379 RESID 17 (V): CA 58.430 58.430 59.198 -0.768 RESID 17 (V): CB 36.400 36.400 34.437 1.963 RESID 17 (V): H 8.900 8.900 8.138 0.762 RESID 18 (E): N 118.990 118.990 120.846 -1.856 RESID 18 (E): HA 5.079 5.079 4.902 0.177 RESID 18 (E): C 176.160 176.160 175.752 0.408 RESID 18 (E): CA 52.720 52.720 52.539 0.181 RESID 18 (E): CB 30.310 30.310 30.806 -0.496 RESID 18 (E): H 8.640 8.640 9.149 -0.509 RESID 19 (P): HA 4.141 4.141 4.188 -0.047 RESID 19 (P): C 175.310 175.310 177.902 -2.592 RESID 19 (P): CA 65.470 65.470 65.482 -0.012 RESID 19 (P): CB 31.950 31.950 31.856 0.094 RESID 20 (S): N 103.400 103.400 110.312 -6.912 RESID 20 (S): HA 4.370 4.370 4.282 0.088 RESID 20 (S): C 174.660 174.660 174.354 0.306 RESID 20 (S): CA 57.400 57.400 59.631 -2.231 RESID 20 (S): CB 63.370 63.370 62.597 0.773 RESID 20 (S): H 7.040 7.040 8.185 -1.145 RESID 21 (D): N 123.480 123.480 122.629 0.851 RESID 21 (D): HA 4.695 4.695 4.821 -0.126 RESID 21 (D): C 176.360 176.360 175.802 0.558 RESID 21 (D): CA 55.700 55.700 54.719 0.981 RESID 21 (D): CB 40.800 40.800 42.024 -1.224 RESID 21 (D): H 8.030 8.030 7.810 0.220 RESID 22 (T): N 108.800 108.800 113.396 -4.596 RESID 22 (T): HA 4.920 4.920 4.791 0.129 RESID 22 (T): C 176.750 176.750 176.422 0.328 RESID 22 (T): CA 59.690 59.690 61.363 -1.673 RESID 22 (T): CB 71.200 71.200 70.623 0.577 RESID 22 (T): H 7.900 7.900 8.189 -0.289 RESID 23 (I): N 121.190 121.190 122.453 -1.263 RESID 23 (I): HA 3.657 3.657 3.712 -0.055 RESID 23 (I): C 179.040 179.040 177.852 1.188 RESID 23 (I): CA 62.260 62.260 62.663 -0.403 RESID 23 (I): CB 34.350 34.350 35.955 -1.605 RESID 23 (I): H 8.560 8.560 8.533 0.027 RESID 24 (E): N 120.830 120.830 120.118 0.712 RESID 24 (E): HA 3.917 3.917 3.844 0.073 RESID 24 (E): C 178.640 178.640 178.582 0.058 RESID 24 (E): CA 60.220 60.220 60.050 0.170 RESID 24 (E): CB 28.280 28.280 29.412 -1.132 RESID 24 (E): H 9.760 9.760 7.959 1.801 RESID 25 (N): N 120.570 120.570 118.113 2.457 RESID 25 (N): HA 4.525 4.525 4.481 0.044 RESID 25 (N): C 178.380 178.380 177.898 0.482 RESID 25 (N): CA 56.060 56.060 55.990 0.070 RESID 25 (N): CB 38.450 38.450 38.451 -0.001 RESID 25 (N): H 7.920 7.920 7.531 0.389 RESID 26 (V): N 121.710 121.710 120.513 1.197 RESID 26 (V): HA 3.397 3.397 3.470 -0.073 RESID 26 (V): C 177.950 177.950 177.877 0.073 RESID 26 (V): CA 67.660 67.660 66.773 0.887 RESID 26 (V): CB 30.840 30.840 31.567 -0.727 RESID 26 (V): H 8.070 8.070 7.956 0.114 RESID 27 (K): N 118.860 118.860 119.761 -0.901 RESID 27 (K): HA 4.580 4.580 4.107 0.473 RESID 27 (K): C 180.550 180.550 179.245 1.305 RESID 27 (K): CA 59.250 59.250 59.661 -0.411 RESID 27 (K): CB 33.730 33.730 32.217 1.513 RESID 27 (K): H 8.560 8.560 8.275 0.285 RESID 28 (A): N 123.440 123.440 121.353 2.087 RESID 28 (A): HA 4.160 4.160 4.083 0.077 RESID 28 (A): C 180.300 180.300 179.258 1.042 RESID 28 (A): CA 55.370 55.370 54.927 0.443 RESID 28 (A): CB 17.710 17.710 18.416 -0.706 RESID 28 (A): H 8.060 8.060 8.397 -0.337 RESID 29 (K): N 119.940 119.940 119.581 0.359 RESID 29 (K): HA 4.207 4.207 4.296 -0.089 RESID 29 (K): C 180.320 180.320 178.674 1.646 RESID 29 (K): CA 59.650 59.650 58.805 0.845 RESID 29 (K): CB 33.290 33.290 32.120 1.170 RESID 29 (K): H 7.850 7.850 7.685 0.165 RESID 30 (I): N 121.080 121.080 119.322 1.758 RESID 30 (I): HA 3.507 3.507 3.618 -0.111 RESID 30 (I): C 178.310 178.310 177.716 0.594 RESID 30 (I): CA 66.150 66.150 64.837 1.313 RESID 30 (I): CB 36.800 36.800 37.851 -1.051 RESID 30 (I): H 8.280 8.280 8.132 0.148 RESID 31 (Q): N 123.490 123.490 120.574 2.916 RESID 31 (Q): HA 3.829 3.829 4.014 -0.185 RESID 31 (Q): C 178.890 178.890 178.573 0.317 RESID 31 (Q): CA 60.000 60.000 58.444 1.556 RESID 31 (Q): CB 27.720 27.720 28.152 -0.433 RESID 31 (Q): H 8.580 8.580 8.084 0.496 RESID 32 (D): N 119.360 119.360 118.734 0.626 RESID 32 (D): HA 4.354 4.354 4.522 -0.168 RESID 32 (D): C 177.250 177.250 176.900 0.350 RESID 32 (D): CA 57.190 57.190 56.215 0.975 RESID 32 (D): CB 40.580 40.580 40.487 0.093 RESID 32 (D): H 8.010 8.010 8.536 -0.526 RESID 33 (K): N 115.130 115.130 118.030 -2.900 RESID 33 (K): HA 4.337 4.337 4.485 -0.148 RESID 33 (K): C 177.870 177.870 177.486 0.384 RESID 33 (K): CA 58.050 58.050 57.106 0.944 RESID 33 (K): CB 34.170 34.170 35.095 -0.925 RESID 33 (K): H 7.430 7.430 7.396 0.034 RESID 34 (E): N 113.870 113.870 115.184 -1.314 RESID 34 (E): HA 4.625 4.625 4.518 0.107 RESID 34 (E): C 177.840 177.840 176.991 0.849 RESID 34 (E): CA 55.170 55.170 55.638 -0.468 RESID 34 (E): CB 32.660 32.660 31.675 0.985 RESID 34 (E): H 8.740 8.740 8.281 0.459 RESID 35 (G): N 108.650 108.650 108.802 -0.152 RESID 35 (G): C 173.960 173.960 174.672 -0.712 RESID 35 (G): CA 46.080 46.080 45.956 0.124 RESID 35 (G): H 8.530 8.530 7.761 0.769 RESID 36 (I): N 119.880 119.880 122.147 -2.267 RESID 36 (I): HA 4.445 4.445 4.237 0.208 RESID 36 (I): C 173.590 173.590 174.073 -0.483 RESID 36 (I): CA 57.750 57.750 58.497 -0.747 RESID 36 (I): CB 40.580 40.580 38.171 2.409 RESID 36 (I): H 6.150 6.150 7.698 -1.548 RESID 37 (P): HA 4.634 4.634 4.808 -0.174 RESID 37 (P): C 176.940 176.940 176.196 0.744 RESID 37 (P): CA 61.660 61.660 61.783 -0.123 RESID 37 (P): CB 31.850 31.850 31.440 0.410 RESID 38 (P): HA 4.117 4.117 4.246 -0.129 RESID 38 (P): C 178.320 178.320 178.360 -0.040 RESID 38 (P): CA 66.260 66.260 65.293 0.967 RESID 38 (P): CB 32.890 32.890 31.903 0.987 RESID 39 (D): N 113.380 113.380 116.815 -3.435 RESID 39 (D): HA 4.430 4.430 4.415 0.015 RESID 39 (D): C 177.090 177.090 177.194 -0.104 RESID 39 (D): CA 55.640 55.640 56.343 -0.703 RESID 39 (D): CB 39.540 39.540 40.298 -0.758 RESID 39 (D): H 8.550 8.550 8.795 -0.245 RESID 40 (Q): N 116.780 116.780 117.153 -0.373 RESID 40 (Q): HA 4.464 4.464 4.443 0.021 RESID 40 (Q): C 175.380 175.380 175.331 0.049 RESID 40 (Q): CA 55.640 55.640 55.745 -0.105 RESID 40 (Q): CB 30.140 30.140 30.097 0.043 RESID 40 (Q): H 7.820 7.820 7.793 0.027 RESID 41 (Q): N 117.720 117.720 119.245 -1.525 RESID 41 (Q): HA 4.244 4.244 4.585 -0.341 RESID 41 (Q): C 176.300 176.300 174.539 1.761 RESID 41 (Q): CA 56.470 56.470 55.569 0.901 RESID 41 (Q): CB 31.650 31.650 30.355 1.296 RESID 41 (Q): H 7.480 7.480 7.256 0.224 RESID 42 (R): N 122.680 122.680 124.444 -1.764 RESID 42 (R): HA 4.500 4.500 4.646 -0.146 RESID 42 (R): C 174.050 174.050 173.615 0.435 RESID 42 (R): CA 55.050 55.050 55.206 -0.156 RESID 42 (R): CB 31.750 31.750 33.730 -1.980 RESID 42 (R): H 8.530 8.530 8.648 -0.118 RESID 43 (L): N 124.040 124.040 127.144 -3.104 RESID 43 (L): C 175.290 175.290 175.571 -0.281 RESID 43 (L): CA 52.980 52.980 53.503 -0.523 RESID 43 (L): CB 45.790 45.790 45.061 0.729 RESID 43 (L): H 8.820 8.820 8.750 0.070 RESID 44 (I): N 121.920 121.920 117.673 4.247 RESID 44 (I): HA 4.992 4.992 5.275 -0.283 RESID 44 (I): C 176.060 176.060 173.586 2.474 RESID 44 (I): CA 58.980 58.980 58.999 -0.019 RESID 44 (I): CB 41.420 41.420 42.235 -0.815 RESID 44 (I): H 9.030 9.030 8.974 0.056 RESID 45 (F): N 125.390 125.390 126.707 -1.317 RESID 45 (F): HA 5.045 5.045 5.097 -0.052 RESID 45 (F): C 174.470 174.470 174.862 -0.392 RESID 45 (F): CA 57.020 57.020 56.115 0.905 RESID 45 (F): CB 43.760 43.760 43.047 0.713 RESID 45 (F): H 8.830 8.830 8.448 0.382 RESID 46 (A): N 132.200 132.200 129.981 2.219 RESID 46 (A): HA 3.690 3.690 3.639 0.051 RESID 46 (A): C 177.290 177.290 177.597 -0.307 RESID 46 (A): CA 52.540 52.540 52.825 -0.285 RESID 46 (A): CB 16.570 16.570 16.358 0.212 RESID 46 (A): H 8.810 8.810 8.917 -0.107 RESID 47 (G): N 102.340 102.340 103.630 -1.290 RESID 47 (G): C 173.810 173.810 174.409 -0.599 RESID 47 (G): CA 45.350 45.350 45.370 -0.020 RESID 47 (G): H 8.130 8.130 8.605 -0.475 RESID 48 (K): N 121.570 121.570 121.123 0.447 RESID 48 (K): HA 4.622 4.622 4.596 0.026 RESID 48 (K): C 174.700 174.700 175.489 -0.789 RESID 48 (K): CA 54.550 54.550 54.832 -0.282 RESID 48 (K): CB 34.530 34.530 34.346 0.184 RESID 48 (K): H 7.980 7.980 7.918 0.062 RESID 49 (Q): N 122.410 122.410 124.673 -2.263 RESID 49 (Q): HA 4.560 4.560 4.369 0.191 RESID 49 (Q): C 175.670 175.670 175.520 0.150 RESID 49 (Q): CA 55.740 55.740 56.678 -0.938 RESID 49 (Q): CB 29.000 29.000 29.263 -0.263 RESID 49 (Q): H 8.600 8.600 8.594 0.006 RESID 50 (L): N 125.520 125.520 129.360 -3.840 RESID 50 (L): HA 4.090 4.090 4.288 -0.198 RESID 50 (L): C 176.660 176.660 175.354 1.306 RESID 50 (L): CA 54.240 54.240 53.777 0.463 RESID 50 (L): CB 41.570 41.570 42.617 -1.047 RESID 50 (L): H 8.530 8.530 8.825 -0.295 RESID 51 (E): N 122.940 122.940 122.416 0.524 RESID 51 (E): HA 4.488 4.488 4.603 -0.115 RESID 51 (E): C 175.870 175.870 176.790 -0.920 RESID 51 (E): CA 55.960 55.960 55.143 0.817 RESID 51 (E): CB 31.570 31.570 32.464 -0.894 RESID 51 (E): H 8.400 8.400 8.461 -0.061 RESID 52 (D): N 120.030 120.030 123.728 -3.698 RESID 52 (D): HA 4.359 4.359 4.397 -0.038 RESID 52 (D): C 177.330 177.330 177.978 -0.648 RESID 52 (D): CA 56.960 56.960 58.232 -1.272 RESID 52 (D): CB 40.850 40.850 40.764 0.086 RESID 52 (D): H 8.160 8.160 8.854 -0.694 RESID 53 (G): N 106.660 106.660 105.154 1.506 RESID 53 (G): C 174.870 174.870 174.203 0.667 RESID 53 (G): CA 45.170 45.170 44.714 0.456 RESID 53 (G): H 9.390 9.390 8.381 1.009 RESID 54 (R): N 119.050 119.050 121.208 -2.158 RESID 54 (R): HA 4.695 4.695 4.700 -0.005 RESID 54 (R): C 175.350 175.350 175.364 -0.014 RESID 54 (R): CA 54.390 54.390 54.845 -0.455 RESID 54 (R): CB 32.650 32.650 33.216 -0.566 RESID 54 (R): H 7.460 7.460 7.584 -0.124 RESID 55 (T): N 108.400 108.400 111.053 -2.653 RESID 55 (T): HA 5.240 5.240 5.112 0.128 RESID 55 (T): C 176.560 176.560 176.122 0.438 RESID 55 (T): CA 59.690 59.690 59.818 -0.128 RESID 55 (T): CB 72.260 72.260 71.490 0.770 RESID 55 (T): H 8.730 8.730 8.871 -0.141 RESID 56 (L): N 117.920 117.920 121.821 -3.901 RESID 56 (L): HA 4.060 4.060 3.989 0.071 RESID 56 (L): C 180.810 180.810 179.054 1.756 RESID 56 (L): CA 58.710 58.710 58.336 0.374 RESID 56 (L): CB 40.370 40.370 41.656 -1.286 RESID 56 (L): H 8.140 8.140 8.490 -0.350 RESID 57 (S): N 113.330 113.330 115.078 -1.748 RESID 57 (S): HA 4.370 4.370 4.079 0.291 RESID 57 (S): C 178.310 178.310 176.776 1.534 RESID 57 (S): CA 61.080 61.080 62.337 -1.257 RESID 57 (S): CB 62.530 62.530 62.613 -0.083 RESID 57 (S): H 8.470 8.470 8.493 -0.023 RESID 58 (D): N 124.190 124.190 121.205 2.985 RESID 58 (D): HA 4.296 4.296 4.315 -0.019 RESID 58 (D): C 177.400 177.400 177.100 0.300 RESID 58 (D): CA 57.180 57.180 56.700 0.480 RESID 58 (D): CB 40.100 40.100 40.420 -0.320 RESID 58 (D): H 7.930 7.930 7.765 0.165 RESID 59 (Y): N 115.510 115.510 115.495 0.015 RESID 59 (Y): HA 4.670 4.670 4.706 -0.036 RESID 59 (Y): C 174.700 174.700 174.937 -0.237 RESID 59 (Y): CA 58.250 58.250 56.934 1.316 RESID 59 (Y): CB 40.070 40.070 38.284 1.786 RESID 59 (Y): H 7.250 7.250 7.384 -0.134 RESID 60 (N): N 115.900 115.900 117.695 -1.795 RESID 60 (N): HA 4.355 4.355 4.364 -0.009 RESID 60 (N): C 174.340 174.340 174.567 -0.227 RESID 60 (N): CA 54.120 54.120 54.212 -0.092 RESID 60 (N): CB 37.410 37.410 37.597 -0.188 RESID 60 (N): H 8.150 8.150 7.928 0.222 RESID 61 (I): N 118.600 118.600 119.901 -1.301 RESID 61 (I): HA 3.393 3.393 3.541 -0.148 RESID 61 (I): C 174.610 174.610 174.794 -0.184 RESID 61 (I): CA 62.420 62.420 62.256 0.164 RESID 61 (I): CB 36.740 36.740 37.634 -0.894 RESID 61 (I): H 7.250 7.250 7.954 -0.704 RESID 62 (Q): N 124.740 124.740 124.877 -0.137 RESID 62 (Q): HA 4.506 4.506 4.631 -0.125 RESID 62 (Q): C 175.970 175.970 174.299 1.671 RESID 62 (Q): CA 53.660 53.660 53.196 0.465 RESID 62 (Q): CB 31.650 31.650 31.714 -0.064 RESID 62 (Q): H 7.610 7.610 7.748 -0.138 RESID 63 (K): N 120.300 120.300 119.896 0.404 RESID 63 (K): HA 4.001 4.001 4.101 -0.100 RESID 63 (K): C 175.810 175.810 177.058 -1.248 RESID 63 (K): CA 57.790 57.790 58.159 -0.369 RESID 63 (K): CB 32.650 32.650 31.950 0.700 RESID 63 (K): H 8.490 8.490 8.579 -0.089 RESID 64 (E): N 113.950 113.950 118.736 -4.786 RESID 64 (E): HA 3.465 3.465 4.071 -0.606 RESID 64 (E): C 175.250 175.250 175.774 -0.524 RESID 64 (E): CA 57.890 57.890 57.863 0.027 RESID 64 (E): CB 25.900 25.900 28.748 -2.848 RESID 64 (E): H 9.280 9.280 8.958 0.322 RESID 65 (S): N 114.730 114.730 116.044 -1.314 RESID 65 (S): HA 4.640 4.640 4.442 0.198 RESID 65 (S): C 172.160 172.160 173.968 -1.808 RESID 65 (S): CA 60.890 60.890 60.476 0.414 RESID 65 (S): CB 64.910 64.910 63.672 1.238 RESID 65 (S): H 7.670 7.670 7.743 -0.073 RESID 66 (T): N 117.110 117.110 121.250 -4.140 RESID 66 (T): HA 5.270 5.270 4.989 0.281 RESID 66 (T): C 173.950 173.950 174.052 -0.102 RESID 66 (T): CA 62.340 62.340 62.392 -0.052 RESID 66 (T): CB 70.080 70.080 70.184 -0.104 RESID 66 (T): H 8.730 8.730 8.467 0.263 RESID 67 (L): N 127.110 127.110 127.231 -0.121 RESID 67 (L): HA 5.060 5.060 4.768 0.292 RESID 67 (L): C 175.770 175.770 175.496 0.274 RESID 67 (L): CA 53.900 53.900 53.395 0.505 RESID 67 (L): CB 44.260 44.260 45.090 -0.830 RESID 67 (L): H 9.410 9.410 9.073 0.337 RESID 68 (H): N 118.380 118.380 119.198 -0.818 RESID 68 (H): HA 5.240 5.240 5.375 -0.135 RESID 68 (H): C 173.150 173.150 174.556 -1.406 RESID 68 (H): CA 55.000 55.000 54.743 0.257 RESID 68 (H): CB 30.530 30.530 31.545 -1.015 RESID 68 (H): H 9.230 9.230 9.292 -0.062 RESID 69 (L): N 124.460 124.460 125.745 -1.285 RESID 69 (L): HA 5.190 5.190 5.001 0.189 RESID 69 (L): C 175.270 175.270 174.602 0.668 RESID 69 (L): CA 53.890 53.890 53.846 0.044 RESID 69 (L): CB 44.380 44.380 43.958 0.422 RESID 69 (L): H 8.340 8.340 8.724 -0.384 RESID 70 (V): N 126.940 126.940 127.264 -0.324 RESID 70 (V): HA 4.350 4.350 4.275 0.075 RESID 70 (V): C 174.000 174.000 174.601 -0.601 RESID 70 (V): CA 60.800 60.800 62.211 -1.411 RESID 70 (V): CB 34.910 34.910 32.763 2.147 RESID 70 (V): H 9.200 9.200 8.945 0.255 RESID 71 (L): N 123.130 123.130 126.649 -3.519 RESID 71 (L): HA 5.060 5.060 5.657 -0.597 RESID 71 (L): C 177.830 177.830 176.836 0.994 RESID 71 (L): CA 53.940 53.940 52.864 1.077 RESID 71 (L): CB 42.850 42.850 45.272 -2.422 RESID 71 (L): H 8.120 8.120 8.446 -0.326 RESID 72 (R): N 123.490 123.490 122.205 1.285 RESID 72 (R): HA 4.301 4.301 4.683 -0.382 RESID 72 (R): C 175.350 175.350 175.069 0.281 RESID 72 (R): CA 55.610 55.610 55.104 0.506 RESID 72 (R): CB 31.350 31.350 32.797 -1.446 RESID 72 (R): H 8.580 8.580 8.158 0.422 N HA C CA CB H RESID 3 (I): -3.043 -0.325 -0.584 -0.431 0.398 0.166 RESID 4 (F): -2.971 0.019 0.170 -0.557 -0.791 0.019 RESID 5 (V): 4.529 -0.263 0.755 0.520 -0.388 0.555 RESID 6 (K): -0.810 0.143 0.410 -0.045 -0.448 -0.238 RESID 7 (T): -3.346 0.209 0.340 -1.259 0.521 -0.279 RESID 8 (L): 0.445 -0.036 0.910 1.046 0.659 0.250 RESID 9 (T): -3.080 0.044 -0.072 -0.300 -0.280 0.019 RESID 10 (G): -2.542 ----- 0.671 0.549 ----- -0.164 RESID 11 (K): -0.493 0.008 0.469 -0.249 -0.152 -0.439 RESID 12 (T): -1.380 -0.368 -0.114 1.468 -0.196 0.253 RESID 13 (I): 8.120 -0.211 1.260 0.879 -0.603 1.085 RESID 14 (T): 2.982 0.192 0.292 -0.326 0.039 0.324 RESID 15 (L): -1.968 0.077 -0.547 -0.824 3.078 0.063 RESID 16 (E): -2.101 -0.070 -0.618 -1.312 -0.962 -0.472 RESID 17 (V): -2.679 0.034 -0.379 -0.768 1.963 0.762 RESID 18 (E): -1.856 0.177 0.408 0.181 -0.496 -0.509 RESID 19 (P): ----- -0.047 -2.592 -0.012 0.094 ----- RESID 20 (S): -6.912 0.088 0.306 -2.231 0.773 -1.145 RESID 21 (D): 0.851 -0.126 0.558 0.981 -1.224 0.220 RESID 22 (T): -4.596 0.129 0.328 -1.673 0.577 -0.289 RESID 23 (I): -1.263 -0.055 1.188 -0.403 -1.605 0.027 RESID 24 (E): 0.712 0.073 0.058 0.170 -1.132 1.801 RESID 25 (N): 2.457 0.044 0.482 0.070 -0.001 0.389 RESID 26 (V): 1.197 -0.073 0.073 0.887 -0.727 0.114 RESID 27 (K): -0.901 0.473 1.305 -0.411 1.513 0.285 RESID 28 (A): 2.087 0.077 1.042 0.443 -0.706 -0.337 RESID 29 (K): 0.359 -0.089 1.646 0.845 1.170 0.165 RESID 30 (I): 1.758 -0.111 0.594 1.313 -1.051 0.148 RESID 31 (Q): 2.916 -0.185 0.317 1.556 -0.433 0.496 RESID 32 (D): 0.626 -0.168 0.350 0.975 0.093 -0.526 RESID 33 (K): -2.900 -0.148 0.384 0.944 -0.925 0.034 RESID 34 (E): -1.314 0.107 0.849 -0.468 0.985 0.459 RESID 35 (G): -0.152 ----- -0.712 0.124 ----- 0.769 RESID 36 (I): -2.267 0.208 -0.483 -0.747 2.409 -1.548 RESID 37 (P): ----- -0.174 0.744 -0.123 0.410 ----- RESID 38 (P): ----- -0.129 -0.040 0.967 0.987 ----- RESID 39 (D): -3.435 0.015 -0.104 -0.703 -0.758 -0.245 RESID 40 (Q): -0.373 0.021 0.049 -0.105 0.043 0.027 RESID 41 (Q): -1.525 -0.341 1.761 0.901 1.296 0.224 RESID 42 (R): -1.764 -0.146 0.435 -0.156 -1.980 -0.118 RESID 43 (L): -3.104 ----- -0.281 -0.523 0.729 0.070 RESID 44 (I): 4.247 -0.283 2.474 -0.019 -0.815 0.056 RESID 45 (F): -1.317 -0.052 -0.392 0.905 0.713 0.382 RESID 46 (A): 2.219 0.051 -0.307 -0.285 0.212 -0.107 RESID 47 (G): -1.290 ----- -0.599 -0.020 ----- -0.475 RESID 48 (K): 0.447 0.026 -0.789 -0.282 0.184 0.062 RESID 49 (Q): -2.263 0.191 0.150 -0.938 -0.263 0.006 RESID 50 (L): -3.840 -0.198 1.306 0.463 -1.047 -0.295 RESID 51 (E): 0.524 -0.115 -0.920 0.817 -0.894 -0.061 RESID 52 (D): -3.698 -0.038 -0.648 -1.272 0.086 -0.694 RESID 53 (G): 1.506 ----- 0.667 0.456 ----- 1.009 RESID 54 (R): -2.158 -0.005 -0.014 -0.455 -0.566 -0.124 RESID 55 (T): -2.653 0.128 0.438 -0.128 0.770 -0.141 RESID 56 (L): -3.901 0.071 1.756 0.374 -1.286 -0.350 RESID 57 (S): -1.748 0.291 1.534 -1.257 -0.083 -0.023 RESID 58 (D): 2.985 -0.019 0.300 0.480 -0.320 0.165 RESID 59 (Y): 0.015 -0.036 -0.237 1.316 1.786 -0.134 RESID 60 (N): -1.795 -0.009 -0.227 -0.092 -0.188 0.222 RESID 61 (I): -1.301 -0.148 -0.184 0.164 -0.894 -0.704 RESID 62 (Q): -0.137 -0.125 1.671 0.465 -0.064 -0.138 RESID 63 (K): 0.404 -0.100 -1.248 -0.369 0.700 -0.089 RESID 64 (E): -4.786 -0.606 -0.524 0.027 -2.848 0.322 RESID 65 (S): -1.314 0.198 -1.808 0.414 1.238 -0.073 RESID 66 (T): -4.140 0.281 -0.102 -0.052 -0.104 0.263 RESID 67 (L): -0.121 0.292 0.274 0.505 -0.830 0.337 RESID 68 (H): -0.818 -0.135 -1.406 0.257 -1.015 -0.062 RESID 69 (L): -1.285 0.189 0.668 0.044 0.422 -0.384 RESID 70 (V): -0.324 0.075 -0.601 -1.411 2.147 0.255 RESID 71 (L): -3.519 -0.597 0.994 1.077 -2.422 -0.326 RESID 72 (R): 1.285 -0.382 0.281 0.506 -1.446 0.422 DATA CS_STAT_INFO N RMS: 2.637 ppm Count: 68 Average Difference: 0.793 +/- 2.534 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 74 Average Difference: -0.006 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 71 Average Difference: -0.219 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 0.779 ppm Count: 71 Average Difference: -0.046 +/- 0.783 ppm DATA CS_STAT_INFO CB RMS: 1.088 ppm Count: 67 Average Difference: 0.053 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 68 Average Difference: -0.035 +/- 0.488 ppm ############################################################################ For conformer 253: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 123.047 0.173 RESID 2 (Q): HA 5.249 5.249 5.407 -0.158 RESID 2 (Q): C 175.920 175.920 175.619 0.301 RESID 2 (Q): CA 55.080 55.080 54.669 0.412 RESID 2 (Q): CB 30.760 30.760 29.904 0.856 RESID 2 (Q): H 8.900 8.900 8.408 0.492 RESID 3 (I): N 115.340 115.340 116.055 -0.715 RESID 3 (I): HA 4.213 4.213 4.458 -0.245 RESID 3 (I): C 172.450 172.450 173.758 -1.308 RESID 3 (I): CA 59.570 59.570 58.873 0.697 RESID 3 (I): CB 42.210 42.210 41.925 0.285 RESID 3 (I): H 8.320 8.320 8.404 -0.084 RESID 4 (F): N 118.110 118.110 118.973 -0.863 RESID 4 (F): HA 5.630 5.630 5.605 0.025 RESID 4 (F): C 175.320 175.320 175.366 -0.046 RESID 4 (F): CA 55.210 55.210 54.965 0.245 RESID 4 (F): CB 41.480 41.480 41.493 -0.013 RESID 4 (F): H 8.610 8.610 8.420 0.190 RESID 5 (V): N 121.000 121.000 122.315 -1.315 RESID 5 (V): HA 4.725 4.725 4.675 0.050 RESID 5 (V): C 174.870 174.870 174.542 0.328 RESID 5 (V): CA 60.620 60.620 61.408 -0.788 RESID 5 (V): CB 34.230 34.230 33.804 0.426 RESID 5 (V): H 9.300 9.300 9.264 0.036 RESID 6 (K): N 127.520 127.520 126.851 0.669 RESID 6 (K): HA 5.367 5.367 5.556 -0.189 RESID 6 (K): C 177.140 177.140 176.323 0.817 RESID 6 (K): CA 54.520 54.520 53.945 0.575 RESID 6 (K): CB 35.050 35.050 36.271 -1.221 RESID 6 (K): H 8.820 8.820 9.330 -0.510 RESID 7 (T): N 115.400 115.400 114.225 1.175 RESID 7 (T): HA 4.970 4.970 4.878 0.092 RESID 7 (T): C 176.910 176.910 176.346 0.564 RESID 7 (T): CA 60.470 60.470 60.711 -0.241 RESID 7 (T): CB 70.630 70.630 71.141 -0.511 RESID 7 (T): H 8.730 8.730 8.943 -0.213 RESID 8 (L): N 121.330 121.330 122.363 -1.033 RESID 8 (L): HA 4.310 4.310 4.388 -0.078 RESID 8 (L): C 178.800 178.800 177.285 1.515 RESID 8 (L): CA 57.580 57.580 57.351 0.229 RESID 8 (L): CB 41.970 41.970 41.862 0.108 RESID 8 (L): H 9.100 9.100 8.742 0.358 RESID 9 (T): N 105.590 105.590 108.254 -2.664 RESID 9 (T): HA 4.428 4.428 4.383 0.045 RESID 9 (T): C 175.520 175.520 175.644 -0.124 RESID 9 (T): CA 61.400 61.400 61.096 0.304 RESID 9 (T): CB 69.140 69.140 68.607 0.533 RESID 9 (T): H 7.630 7.630 7.429 0.201 RESID 10 (G): N 108.890 108.890 109.338 -0.448 RESID 10 (G): C 174.070 174.070 174.757 -0.687 RESID 10 (G): CA 45.460 45.460 45.617 -0.157 RESID 10 (G): H 7.810 7.810 7.757 0.053 RESID 11 (K): N 121.600 121.600 121.544 0.056 RESID 11 (K): HA 4.361 4.361 4.611 -0.250 RESID 11 (K): C 175.940 175.940 175.526 0.414 RESID 11 (K): CA 56.280 56.280 55.505 0.775 RESID 11 (K): CB 33.200 33.200 33.643 -0.443 RESID 11 (K): H 7.280 7.280 7.909 -0.629 RESID 12 (T): N 120.440 120.440 117.380 3.060 RESID 12 (T): HA 5.046 5.046 5.369 -0.323 RESID 12 (T): C 174.320 174.320 174.293 0.027 RESID 12 (T): CA 62.390 62.390 61.062 1.328 RESID 12 (T): CB 69.910 69.910 70.190 -0.280 RESID 12 (T): H 8.650 8.650 8.217 0.433 RESID 13 (I): N 127.110 127.110 122.534 4.576 RESID 13 (I): HA 4.544 4.544 4.770 -0.226 RESID 13 (I): C 175.220 175.220 174.445 0.775 RESID 13 (I): CA 59.980 59.980 59.235 0.745 RESID 13 (I): CB 40.950 40.950 41.636 -0.686 RESID 13 (I): H 9.450 9.450 9.163 0.287 RESID 14 (T): N 121.520 121.520 121.906 -0.386 RESID 14 (T): HA 4.964 4.964 5.130 -0.166 RESID 14 (T): C 173.790 173.790 173.639 0.151 RESID 14 (T): CA 61.940 61.940 61.982 -0.042 RESID 14 (T): CB 69.650 69.650 70.140 -0.490 RESID 14 (T): H 8.710 8.710 8.576 0.134 RESID 15 (L): N 124.800 124.800 126.782 -1.982 RESID 15 (L): HA 4.780 4.780 4.757 0.023 RESID 15 (L): C 174.670 174.670 175.432 -0.762 RESID 15 (L): CA 52.830 52.830 53.860 -1.030 RESID 15 (L): CB 47.070 47.070 43.867 3.203 RESID 15 (L): H 8.710 8.710 8.840 -0.130 RESID 16 (E): N 122.160 122.160 124.295 -2.135 RESID 16 (E): HA 4.917 4.917 5.418 -0.500 RESID 16 (E): C 175.860 175.860 175.924 -0.064 RESID 16 (E): CA 54.820 54.820 55.679 -0.859 RESID 16 (E): CB 29.450 29.450 30.893 -1.443 RESID 16 (E): H 8.140 8.140 8.794 -0.654 RESID 17 (V): N 117.210 117.210 119.956 -2.746 RESID 17 (V): HA 4.714 4.714 4.465 0.249 RESID 17 (V): C 174.160 174.160 174.396 -0.236 RESID 17 (V): CA 58.430 58.430 59.345 -0.915 RESID 17 (V): CB 36.400 36.400 35.495 0.905 RESID 17 (V): H 8.900 8.900 8.576 0.324 RESID 18 (E): N 118.990 118.990 120.752 -1.762 RESID 18 (E): HA 5.079 5.079 4.826 0.253 RESID 18 (E): C 176.160 176.160 175.147 1.013 RESID 18 (E): CA 52.720 52.720 52.916 -0.196 RESID 18 (E): CB 30.310 30.310 30.410 -0.100 RESID 18 (E): H 8.640 8.640 8.246 0.394 RESID 19 (P): HA 4.141 4.141 4.230 -0.089 RESID 19 (P): C 175.310 175.310 178.032 -2.722 RESID 19 (P): CA 65.470 65.470 65.761 -0.291 RESID 19 (P): CB 31.950 31.950 31.756 0.194 RESID 20 (S): N 103.400 103.400 111.441 -8.041 RESID 20 (S): HA 4.370 4.370 4.395 -0.025 RESID 20 (S): C 174.660 174.660 173.985 0.675 RESID 20 (S): CA 57.400 57.400 58.922 -1.522 RESID 20 (S): CB 63.370 63.370 63.093 0.277 RESID 20 (S): H 7.040 7.040 8.288 -1.248 RESID 21 (D): N 123.480 123.480 122.836 0.644 RESID 21 (D): HA 4.695 4.695 4.812 -0.117 RESID 21 (D): C 176.360 176.360 175.055 1.305 RESID 21 (D): CA 55.700 55.700 54.183 1.517 RESID 21 (D): CB 40.800 40.800 42.353 -1.553 RESID 21 (D): H 8.030 8.030 7.692 0.338 RESID 22 (T): N 108.800 108.800 112.524 -3.724 RESID 22 (T): HA 4.920 4.920 4.700 0.220 RESID 22 (T): C 176.750 176.750 175.857 0.893 RESID 22 (T): CA 59.690 59.690 60.855 -1.165 RESID 22 (T): CB 71.200 71.200 71.009 0.191 RESID 22 (T): H 7.900 7.900 8.204 -0.304 RESID 23 (I): N 121.190 121.190 121.156 0.034 RESID 23 (I): HA 3.657 3.657 3.855 -0.198 RESID 23 (I): C 179.040 179.040 177.533 1.507 RESID 23 (I): CA 62.260 62.260 62.224 0.036 RESID 23 (I): CB 34.350 34.350 36.725 -2.375 RESID 23 (I): H 8.560 8.560 8.304 0.256 RESID 24 (E): N 120.830 120.830 121.457 -0.627 RESID 24 (E): HA 3.917 3.917 3.841 0.076 RESID 24 (E): C 178.640 178.640 178.538 0.102 RESID 24 (E): CA 60.220 60.220 60.246 -0.026 RESID 24 (E): CB 28.280 28.280 29.503 -1.223 RESID 24 (E): H 9.760 9.760 7.937 1.823 RESID 25 (N): N 120.570 120.570 117.473 3.097 RESID 25 (N): HA 4.525 4.525 4.503 0.022 RESID 25 (N): C 178.380 178.380 178.247 0.133 RESID 25 (N): CA 56.060 56.060 55.758 0.302 RESID 25 (N): CB 38.450 38.450 38.249 0.201 RESID 25 (N): H 7.920 7.920 7.651 0.269 RESID 26 (V): N 121.710 121.710 119.583 2.127 RESID 26 (V): HA 3.397 3.397 3.613 -0.216 RESID 26 (V): C 177.950 177.950 177.511 0.439 RESID 26 (V): CA 67.660 67.660 66.554 1.106 RESID 26 (V): CB 30.840 30.840 31.440 -0.600 RESID 26 (V): H 8.070 8.070 7.583 0.487 RESID 27 (K): N 118.860 118.860 120.144 -1.284 RESID 27 (K): HA 4.580 4.580 4.323 0.257 RESID 27 (K): C 180.550 180.550 178.997 1.553 RESID 27 (K): CA 59.250 59.250 59.304 -0.054 RESID 27 (K): CB 33.730 33.730 32.350 1.380 RESID 27 (K): H 8.560 8.560 7.932 0.628 RESID 28 (A): N 123.440 123.440 121.747 1.693 RESID 28 (A): HA 4.160 4.160 4.072 0.088 RESID 28 (A): C 180.300 180.300 179.167 1.133 RESID 28 (A): CA 55.370 55.370 55.347 0.023 RESID 28 (A): CB 17.710 17.710 18.430 -0.721 RESID 28 (A): H 8.060 8.060 8.258 -0.198 RESID 29 (K): N 119.940 119.940 118.779 1.161 RESID 29 (K): HA 4.207 4.207 4.065 0.142 RESID 29 (K): C 180.320 180.320 179.018 1.302 RESID 29 (K): CA 59.650 59.650 58.917 0.733 RESID 29 (K): CB 33.290 33.290 32.318 0.972 RESID 29 (K): H 7.850 7.850 7.362 0.488 RESID 30 (I): N 121.080 121.080 120.886 0.194 RESID 30 (I): HA 3.507 3.507 3.596 -0.089 RESID 30 (I): C 178.310 178.310 177.187 1.123 RESID 30 (I): CA 66.150 66.150 65.681 0.469 RESID 30 (I): CB 36.800 36.800 37.833 -1.033 RESID 30 (I): H 8.280 8.280 7.985 0.295 RESID 31 (Q): N 123.490 123.490 120.777 2.713 RESID 31 (Q): HA 3.829 3.829 4.011 -0.182 RESID 31 (Q): C 178.890 178.890 177.919 0.971 RESID 31 (Q): CA 60.000 60.000 59.135 0.865 RESID 31 (Q): CB 27.720 27.720 28.703 -0.983 RESID 31 (Q): H 8.580 8.580 8.129 0.451 RESID 32 (D): N 119.360 119.360 117.323 2.037 RESID 32 (D): HA 4.354 4.354 4.482 -0.128 RESID 32 (D): C 177.250 177.250 177.724 -0.474 RESID 32 (D): CA 57.190 57.190 56.166 1.024 RESID 32 (D): CB 40.580 40.580 40.862 -0.282 RESID 32 (D): H 8.010 8.010 7.830 0.179 RESID 33 (K): N 115.130 115.130 118.510 -3.380 RESID 33 (K): HA 4.337 4.337 4.256 0.081 RESID 33 (K): C 177.870 177.870 177.714 0.156 RESID 33 (K): CA 58.050 58.050 58.108 -0.058 RESID 33 (K): CB 34.170 34.170 33.562 0.608 RESID 33 (K): H 7.430 7.430 7.291 0.139 RESID 34 (E): N 113.870 113.870 116.142 -2.272 RESID 34 (E): HA 4.625 4.625 4.464 0.161 RESID 34 (E): C 177.840 177.840 176.843 0.997 RESID 34 (E): CA 55.170 55.170 55.653 -0.483 RESID 34 (E): CB 32.660 32.660 30.955 1.705 RESID 34 (E): H 8.740 8.740 8.325 0.415 RESID 35 (G): N 108.650 108.650 106.626 2.024 RESID 35 (G): C 173.960 173.960 174.504 -0.544 RESID 35 (G): CA 46.080 46.080 45.254 0.826 RESID 35 (G): H 8.530 8.530 7.798 0.732 RESID 36 (I): N 119.880 119.880 123.566 -3.686 RESID 36 (I): HA 4.445 4.445 4.359 0.086 RESID 36 (I): C 173.590 173.590 174.173 -0.583 RESID 36 (I): CA 57.750 57.750 58.386 -0.636 RESID 36 (I): CB 40.580 40.580 38.341 2.239 RESID 36 (I): H 6.150 6.150 7.664 -1.514 RESID 37 (P): HA 4.634 4.634 4.808 -0.174 RESID 37 (P): C 176.940 176.940 176.053 0.887 RESID 37 (P): CA 61.660 61.660 61.253 0.407 RESID 37 (P): CB 31.850 31.850 31.469 0.381 RESID 38 (P): HA 4.117 4.117 4.146 -0.029 RESID 38 (P): C 178.320 178.320 178.715 -0.395 RESID 38 (P): CA 66.260 66.260 65.796 0.464 RESID 38 (P): CB 32.890 32.890 31.838 1.052 RESID 39 (D): N 113.380 113.380 115.987 -2.607 RESID 39 (D): HA 4.430 4.430 4.404 0.026 RESID 39 (D): C 177.090 177.090 177.464 -0.374 RESID 39 (D): CA 55.640 55.640 56.555 -0.915 RESID 39 (D): CB 39.540 39.540 40.553 -1.012 RESID 39 (D): H 8.550 8.550 8.646 -0.096 RESID 40 (Q): N 116.780 116.780 116.812 -0.032 RESID 40 (Q): HA 4.464 4.464 4.323 0.141 RESID 40 (Q): C 175.380 175.380 175.862 -0.482 RESID 40 (Q): CA 55.640 55.640 56.195 -0.555 RESID 40 (Q): CB 30.140 30.140 29.906 0.234 RESID 40 (Q): H 7.820 7.820 7.674 0.146 RESID 41 (Q): N 117.720 117.720 119.880 -2.160 RESID 41 (Q): HA 4.244 4.244 4.421 -0.177 RESID 41 (Q): C 176.300 176.300 175.224 1.076 RESID 41 (Q): CA 56.470 56.470 56.146 0.324 RESID 41 (Q): CB 31.650 31.650 29.732 1.918 RESID 41 (Q): H 7.480 7.480 7.373 0.107 RESID 42 (R): N 122.680 122.680 123.659 -0.979 RESID 42 (R): HA 4.500 4.500 4.681 -0.181 RESID 42 (R): C 174.050 174.050 174.614 -0.564 RESID 42 (R): CA 55.050 55.050 54.658 0.392 RESID 42 (R): CB 31.750 31.750 33.233 -1.483 RESID 42 (R): H 8.530 8.530 8.332 0.198 RESID 43 (L): N 124.040 124.040 124.883 -0.843 RESID 43 (L): C 175.290 175.290 175.795 -0.505 RESID 43 (L): CA 52.980 52.980 53.988 -1.008 RESID 43 (L): CB 45.790 45.790 43.802 1.988 RESID 43 (L): H 8.820 8.820 8.709 0.111 RESID 44 (I): N 121.920 121.920 120.221 1.699 RESID 44 (I): HA 4.992 4.992 4.858 0.134 RESID 44 (I): C 176.060 176.060 174.379 1.681 RESID 44 (I): CA 58.980 58.980 60.320 -1.340 RESID 44 (I): CB 41.420 41.420 41.894 -0.474 RESID 44 (I): H 9.030 9.030 7.998 1.032 RESID 45 (F): N 125.390 125.390 127.161 -1.771 RESID 45 (F): HA 5.045 5.045 5.003 0.042 RESID 45 (F): C 174.470 174.470 174.505 -0.035 RESID 45 (F): CA 57.020 57.020 56.376 0.644 RESID 45 (F): CB 43.760 43.760 42.819 0.941 RESID 45 (F): H 8.830 8.830 8.035 0.795 RESID 46 (A): N 132.200 132.200 128.863 3.337 RESID 46 (A): HA 3.690 3.690 3.630 0.060 RESID 46 (A): C 177.290 177.290 177.660 -0.370 RESID 46 (A): CA 52.540 52.540 52.363 0.177 RESID 46 (A): CB 16.570 16.570 16.562 0.008 RESID 46 (A): H 8.810 8.810 8.733 0.077 RESID 47 (G): N 102.340 102.340 104.793 -2.453 RESID 47 (G): C 173.810 173.810 174.526 -0.716 RESID 47 (G): CA 45.350 45.350 44.883 0.467 RESID 47 (G): H 8.130 8.130 8.389 -0.259 RESID 48 (K): N 121.570 121.570 122.294 -0.724 RESID 48 (K): HA 4.622 4.622 4.654 -0.032 RESID 48 (K): C 174.700 174.700 175.931 -1.231 RESID 48 (K): CA 54.550 54.550 54.355 0.195 RESID 48 (K): CB 34.530 34.530 33.611 0.919 RESID 48 (K): H 7.980 7.980 7.596 0.384 RESID 49 (Q): N 122.410 122.410 120.423 1.987 RESID 49 (Q): HA 4.560 4.560 4.499 0.061 RESID 49 (Q): C 175.670 175.670 176.353 -0.683 RESID 49 (Q): CA 55.740 55.740 56.035 -0.295 RESID 49 (Q): CB 29.000 29.000 29.241 -0.241 RESID 49 (Q): H 8.600 8.600 8.430 0.170 RESID 50 (L): N 125.520 125.520 125.215 0.305 RESID 50 (L): HA 4.090 4.090 4.017 0.073 RESID 50 (L): C 176.660 176.660 176.648 0.012 RESID 50 (L): CA 54.240 54.240 54.611 -0.371 RESID 50 (L): CB 41.570 41.570 41.737 -0.167 RESID 50 (L): H 8.530 8.530 8.082 0.448 RESID 51 (E): N 122.940 122.940 124.696 -1.756 RESID 51 (E): HA 4.488 4.488 4.357 0.131 RESID 51 (E): C 175.870 175.870 177.193 -1.323 RESID 51 (E): CA 55.960 55.960 55.800 0.160 RESID 51 (E): CB 31.570 31.570 30.610 0.960 RESID 51 (E): H 8.400 8.400 8.719 -0.319 RESID 52 (D): N 120.030 120.030 127.872 -7.842 RESID 52 (D): HA 4.359 4.359 4.397 -0.038 RESID 52 (D): C 177.330 177.330 177.074 0.256 RESID 52 (D): CA 56.960 56.960 56.892 0.067 RESID 52 (D): CB 40.850 40.850 40.900 -0.050 RESID 52 (D): H 8.160 8.160 8.829 -0.669 RESID 53 (G): N 106.660 106.660 104.697 1.963 RESID 53 (G): C 174.870 174.870 173.888 0.982 RESID 53 (G): CA 45.170 45.170 44.765 0.405 RESID 53 (G): H 9.390 9.390 8.460 0.930 RESID 54 (R): N 119.050 119.050 121.002 -1.952 RESID 54 (R): HA 4.695 4.695 4.769 -0.074 RESID 54 (R): C 175.350 175.350 175.428 -0.078 RESID 54 (R): CA 54.390 54.390 54.079 0.311 RESID 54 (R): CB 32.650 32.650 33.555 -0.905 RESID 54 (R): H 7.460 7.460 7.622 -0.162 RESID 55 (T): N 108.400 108.400 113.283 -4.883 RESID 55 (T): HA 5.240 5.240 4.941 0.299 RESID 55 (T): C 176.560 176.560 175.915 0.645 RESID 55 (T): CA 59.690 59.690 60.804 -1.114 RESID 55 (T): CB 72.260 72.260 70.827 1.433 RESID 55 (T): H 8.730 8.730 8.843 -0.113 RESID 56 (L): N 117.920 117.920 123.565 -5.645 RESID 56 (L): HA 4.060 4.060 3.925 0.135 RESID 56 (L): C 180.810 180.810 179.072 1.738 RESID 56 (L): CA 58.710 58.710 59.285 -0.575 RESID 56 (L): CB 40.370 40.370 41.332 -0.962 RESID 56 (L): H 8.140 8.140 8.255 -0.115 RESID 57 (S): N 113.330 113.330 115.125 -1.795 RESID 57 (S): HA 4.370 4.370 4.012 0.358 RESID 57 (S): C 178.310 178.310 176.732 1.578 RESID 57 (S): CA 61.080 61.080 62.435 -1.355 RESID 57 (S): CB 62.530 62.530 62.633 -0.103 RESID 57 (S): H 8.470 8.470 8.114 0.356 RESID 58 (D): N 124.190 124.190 122.081 2.109 RESID 58 (D): HA 4.296 4.296 4.225 0.071 RESID 58 (D): C 177.400 177.400 178.317 -0.917 RESID 58 (D): CA 57.180 57.180 57.067 0.113 RESID 58 (D): CB 40.100 40.100 40.517 -0.417 RESID 58 (D): H 7.930 7.930 7.729 0.201 RESID 59 (Y): N 115.510 115.510 115.952 -0.442 RESID 59 (Y): HA 4.670 4.670 4.565 0.105 RESID 59 (Y): C 174.700 174.700 175.137 -0.437 RESID 59 (Y): CA 58.250 58.250 57.776 0.474 RESID 59 (Y): CB 40.070 40.070 38.160 1.910 RESID 59 (Y): H 7.250 7.250 7.396 -0.146 RESID 60 (N): N 115.900 115.900 115.044 0.856 RESID 60 (N): HA 4.355 4.355 4.378 -0.022 RESID 60 (N): C 174.340 174.340 174.624 -0.284 RESID 60 (N): CA 54.120 54.120 54.795 -0.676 RESID 60 (N): CB 37.410 37.410 36.658 0.752 RESID 60 (N): H 8.150 8.150 8.160 -0.010 RESID 61 (I): N 118.600 118.600 119.659 -1.059 RESID 61 (I): HA 3.393 3.393 3.381 0.012 RESID 61 (I): C 174.610 174.610 175.378 -0.768 RESID 61 (I): CA 62.420 62.420 62.426 -0.006 RESID 61 (I): CB 36.740 36.740 37.852 -1.112 RESID 61 (I): H 7.250 7.250 7.968 -0.718 RESID 62 (Q): N 124.740 124.740 126.470 -1.730 RESID 62 (Q): HA 4.506 4.506 4.713 -0.207 RESID 62 (Q): C 175.970 175.970 175.433 0.537 RESID 62 (Q): CA 53.660 53.660 52.871 0.789 RESID 62 (Q): CB 31.650 31.650 32.460 -0.810 RESID 62 (Q): H 7.610 7.610 7.817 -0.207 RESID 63 (K): N 120.300 120.300 120.789 -0.489 RESID 63 (K): HA 4.001 4.001 4.099 -0.098 RESID 63 (K): C 175.810 175.810 177.596 -1.786 RESID 63 (K): CA 57.790 57.790 57.677 0.113 RESID 63 (K): CB 32.650 32.650 32.173 0.477 RESID 63 (K): H 8.490 8.490 8.613 -0.123 RESID 64 (E): N 113.950 113.950 118.009 -4.059 RESID 64 (E): HA 3.465 3.465 3.329 0.136 RESID 64 (E): C 175.250 175.250 175.980 -0.730 RESID 64 (E): CA 57.890 57.890 57.856 0.034 RESID 64 (E): CB 25.900 25.900 27.787 -1.887 RESID 64 (E): H 9.280 9.280 8.712 0.568 RESID 65 (S): N 114.730 114.730 117.867 -3.137 RESID 65 (S): HA 4.640 4.640 4.276 0.364 RESID 65 (S): C 172.160 172.160 173.749 -1.589 RESID 65 (S): CA 60.890 60.890 60.691 0.199 RESID 65 (S): CB 64.910 64.910 63.696 1.214 RESID 65 (S): H 7.670 7.670 7.409 0.261 RESID 66 (T): N 117.110 117.110 119.933 -2.823 RESID 66 (T): HA 5.270 5.270 5.054 0.216 RESID 66 (T): C 173.950 173.950 174.444 -0.494 RESID 66 (T): CA 62.340 62.340 61.822 0.519 RESID 66 (T): CB 70.080 70.080 70.473 -0.393 RESID 66 (T): H 8.730 8.730 8.396 0.334 RESID 67 (L): N 127.110 127.110 127.997 -0.887 RESID 67 (L): HA 5.060 5.060 4.822 0.238 RESID 67 (L): C 175.770 175.770 175.734 0.036 RESID 67 (L): CA 53.900 53.900 53.856 0.044 RESID 67 (L): CB 44.260 44.260 44.099 0.161 RESID 67 (L): H 9.410 9.410 9.185 0.225 RESID 68 (H): N 118.380 118.380 121.249 -2.869 RESID 68 (H): HA 5.240 5.240 5.193 0.047 RESID 68 (H): C 173.150 173.150 174.039 -0.889 RESID 68 (H): CA 55.000 55.000 54.307 0.693 RESID 68 (H): CB 30.530 30.530 31.197 -0.667 RESID 68 (H): H 9.230 9.230 8.435 0.795 RESID 69 (L): N 124.460 124.460 130.826 -6.366 RESID 69 (L): HA 5.190 5.190 5.026 0.164 RESID 69 (L): C 175.270 175.270 174.387 0.883 RESID 69 (L): CA 53.890 53.890 53.456 0.434 RESID 69 (L): CB 44.380 44.380 44.214 0.167 RESID 69 (L): H 8.340 8.340 8.738 -0.398 RESID 70 (V): N 126.940 126.940 122.499 4.441 RESID 70 (V): HA 4.350 4.350 4.452 -0.102 RESID 70 (V): C 174.000 174.000 173.920 0.080 RESID 70 (V): CA 60.800 60.800 59.838 0.962 RESID 70 (V): CB 34.910 34.910 35.508 -0.598 RESID 70 (V): H 9.200 9.200 8.810 0.390 RESID 71 (L): N 123.130 123.130 125.059 -1.929 RESID 71 (L): HA 5.060 5.060 4.927 0.133 RESID 71 (L): C 177.830 177.830 176.965 0.865 RESID 71 (L): CA 53.940 53.940 53.682 0.258 RESID 71 (L): CB 42.850 42.850 42.625 0.225 RESID 71 (L): H 8.120 8.120 8.453 -0.333 RESID 72 (R): N 123.490 123.490 125.657 -2.167 RESID 72 (R): HA 4.301 4.301 4.409 -0.108 RESID 72 (R): C 175.350 175.350 176.700 -1.350 RESID 72 (R): CA 55.610 55.610 55.882 -0.272 RESID 72 (R): CB 31.350 31.350 29.712 1.638 RESID 72 (R): H 8.580 8.580 8.798 -0.218 N HA C CA CB H RESID 3 (I): -0.715 -0.245 -1.308 0.697 0.285 -0.084 RESID 4 (F): -0.863 0.025 -0.046 0.245 -0.013 0.190 RESID 5 (V): -1.315 0.050 0.328 -0.788 0.426 0.036 RESID 6 (K): 0.669 -0.189 0.817 0.575 -1.221 -0.510 RESID 7 (T): 1.175 0.092 0.564 -0.241 -0.511 -0.213 RESID 8 (L): -1.033 -0.078 1.515 0.229 0.108 0.358 RESID 9 (T): -2.664 0.045 -0.124 0.304 0.533 0.201 RESID 10 (G): -0.448 ----- -0.687 -0.157 ----- 0.053 RESID 11 (K): 0.056 -0.250 0.414 0.775 -0.443 -0.629 RESID 12 (T): 3.060 -0.323 0.027 1.328 -0.280 0.433 RESID 13 (I): 4.576 -0.226 0.775 0.745 -0.686 0.287 RESID 14 (T): -0.386 -0.166 0.151 -0.042 -0.490 0.134 RESID 15 (L): -1.982 0.023 -0.762 -1.030 3.203 -0.130 RESID 16 (E): -2.135 -0.500 -0.064 -0.859 -1.443 -0.654 RESID 17 (V): -2.746 0.249 -0.236 -0.915 0.905 0.324 RESID 18 (E): -1.762 0.253 1.013 -0.196 -0.100 0.394 RESID 19 (P): ----- -0.089 -2.722 -0.291 0.194 ----- RESID 20 (S): -8.041 -0.025 0.675 -1.522 0.277 -1.248 RESID 21 (D): 0.644 -0.117 1.305 1.517 -1.553 0.338 RESID 22 (T): -3.724 0.220 0.893 -1.165 0.191 -0.304 RESID 23 (I): 0.034 -0.198 1.507 0.036 -2.375 0.256 RESID 24 (E): -0.627 0.076 0.102 -0.026 -1.223 1.823 RESID 25 (N): 3.097 0.022 0.133 0.302 0.201 0.269 RESID 26 (V): 2.127 -0.216 0.439 1.106 -0.600 0.487 RESID 27 (K): -1.284 0.257 1.553 -0.054 1.380 0.628 RESID 28 (A): 1.693 0.088 1.133 0.023 -0.721 -0.198 RESID 29 (K): 1.161 0.142 1.302 0.733 0.972 0.488 RESID 30 (I): 0.194 -0.089 1.123 0.469 -1.033 0.295 RESID 31 (Q): 2.713 -0.182 0.971 0.865 -0.983 0.451 RESID 32 (D): 2.037 -0.128 -0.474 1.024 -0.282 0.179 RESID 33 (K): -3.380 0.081 0.156 -0.058 0.608 0.139 RESID 34 (E): -2.272 0.161 0.997 -0.483 1.705 0.415 RESID 35 (G): 2.024 ----- -0.544 0.826 ----- 0.732 RESID 36 (I): -3.686 0.086 -0.583 -0.636 2.239 -1.514 RESID 37 (P): ----- -0.174 0.887 0.407 0.381 ----- RESID 38 (P): ----- -0.029 -0.395 0.464 1.052 ----- RESID 39 (D): -2.607 0.026 -0.374 -0.915 -1.012 -0.096 RESID 40 (Q): -0.032 0.141 -0.482 -0.555 0.234 0.146 RESID 41 (Q): -2.160 -0.177 1.076 0.324 1.918 0.107 RESID 42 (R): -0.979 -0.181 -0.564 0.392 -1.483 0.198 RESID 43 (L): -0.843 ----- -0.505 -1.008 1.988 0.111 RESID 44 (I): 1.699 0.134 1.681 -1.340 -0.474 1.032 RESID 45 (F): -1.771 0.042 -0.035 0.644 0.941 0.795 RESID 46 (A): 3.337 0.060 -0.370 0.177 0.008 0.077 RESID 47 (G): -2.453 ----- -0.716 0.467 ----- -0.259 RESID 48 (K): -0.724 -0.032 -1.231 0.195 0.919 0.384 RESID 49 (Q): 1.987 0.061 -0.683 -0.295 -0.241 0.170 RESID 50 (L): 0.305 0.073 0.012 -0.371 -0.167 0.448 RESID 51 (E): -1.756 0.131 -1.323 0.160 0.960 -0.319 RESID 52 (D): -7.842 -0.038 0.256 0.067 -0.050 -0.669 RESID 53 (G): 1.963 ----- 0.982 0.405 ----- 0.930 RESID 54 (R): -1.952 -0.074 -0.078 0.311 -0.905 -0.162 RESID 55 (T): -4.883 0.299 0.645 -1.114 1.433 -0.113 RESID 56 (L): -5.645 0.135 1.738 -0.575 -0.962 -0.115 RESID 57 (S): -1.795 0.358 1.578 -1.355 -0.103 0.356 RESID 58 (D): 2.109 0.071 -0.917 0.113 -0.417 0.201 RESID 59 (Y): -0.442 0.105 -0.437 0.474 1.910 -0.146 RESID 60 (N): 0.856 -0.022 -0.284 -0.676 0.752 -0.010 RESID 61 (I): -1.059 0.012 -0.768 -0.006 -1.112 -0.718 RESID 62 (Q): -1.730 -0.207 0.537 0.789 -0.810 -0.207 RESID 63 (K): -0.489 -0.098 -1.786 0.113 0.477 -0.123 RESID 64 (E): -4.059 0.136 -0.730 0.034 -1.887 0.568 RESID 65 (S): -3.137 0.364 -1.589 0.199 1.214 0.261 RESID 66 (T): -2.823 0.216 -0.494 0.519 -0.393 0.334 RESID 67 (L): -0.887 0.238 0.036 0.044 0.161 0.225 RESID 68 (H): -2.869 0.047 -0.889 0.693 -0.667 0.795 RESID 69 (L): -6.366 0.164 0.883 0.434 0.167 -0.398 RESID 70 (V): 4.441 -0.102 0.080 0.962 -0.598 0.390 RESID 71 (L): -1.929 0.133 0.865 0.258 0.225 -0.333 RESID 72 (R): -2.167 -0.108 -1.350 -0.272 1.638 -0.218 DATA CS_STAT_INFO N RMS: 2.716 ppm Count: 68 Average Difference: 0.887 +/- 2.586 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 74 Average Difference: -0.036 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.922 ppm Count: 71 Average Difference: -0.083 +/- 0.925 ppm DATA CS_STAT_INFO CA RMS: 0.664 ppm Count: 71 Average Difference: -0.055 +/- 0.667 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 67 Average Difference: -0.078 +/- 1.065 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 68 Average Difference: -0.111 +/- 0.502 ppm ############################################################################ For conformer 254: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 125.193 -1.973 RESID 2 (Q): HA 5.249 5.249 5.411 -0.162 RESID 2 (Q): C 175.920 175.920 174.880 1.040 RESID 2 (Q): CA 55.080 55.080 55.223 -0.143 RESID 2 (Q): CB 30.760 30.760 30.610 0.150 RESID 2 (Q): H 8.900 8.900 8.478 0.422 RESID 3 (I): N 115.340 115.340 118.282 -2.942 RESID 3 (I): HA 4.213 4.213 4.906 -0.693 RESID 3 (I): C 172.450 172.450 173.888 -1.438 RESID 3 (I): CA 59.570 59.570 59.065 0.505 RESID 3 (I): CB 42.210 42.210 41.939 0.271 RESID 3 (I): H 8.320 8.320 8.733 -0.413 RESID 4 (F): N 118.110 118.110 120.462 -2.352 RESID 4 (F): HA 5.630 5.630 5.412 0.218 RESID 4 (F): C 175.320 175.320 175.715 -0.395 RESID 4 (F): CA 55.210 55.210 56.282 -1.073 RESID 4 (F): CB 41.480 41.480 41.453 0.027 RESID 4 (F): H 8.610 8.610 8.944 -0.334 RESID 5 (V): N 121.000 121.000 122.391 -1.391 RESID 5 (V): HA 4.725 4.725 4.737 -0.012 RESID 5 (V): C 174.870 174.870 174.394 0.476 RESID 5 (V): CA 60.620 60.620 61.416 -0.796 RESID 5 (V): CB 34.230 34.230 33.778 0.452 RESID 5 (V): H 9.300 9.300 9.343 -0.043 RESID 6 (K): N 127.520 127.520 129.248 -1.728 RESID 6 (K): HA 5.367 5.367 5.402 -0.035 RESID 6 (K): C 177.140 177.140 176.724 0.416 RESID 6 (K): CA 54.520 54.520 54.127 0.393 RESID 6 (K): CB 35.050 35.050 35.769 -0.719 RESID 6 (K): H 8.820 8.820 9.246 -0.426 RESID 7 (T): N 115.400 115.400 118.711 -3.311 RESID 7 (T): HA 4.970 4.970 4.600 0.370 RESID 7 (T): C 176.910 176.910 176.260 0.650 RESID 7 (T): CA 60.470 60.470 61.249 -0.779 RESID 7 (T): CB 70.630 70.630 70.175 0.455 RESID 7 (T): H 8.730 8.730 8.769 -0.039 RESID 8 (L): N 121.330 121.330 122.330 -1.000 RESID 8 (L): HA 4.310 4.310 4.413 -0.103 RESID 8 (L): C 178.800 178.800 177.014 1.786 RESID 8 (L): CA 57.580 57.580 56.842 0.738 RESID 8 (L): CB 41.970 41.970 42.156 -0.186 RESID 8 (L): H 9.100 9.100 8.195 0.904 RESID 9 (T): N 105.590 105.590 108.701 -3.111 RESID 9 (T): HA 4.428 4.428 4.365 0.063 RESID 9 (T): C 175.520 175.520 175.537 -0.017 RESID 9 (T): CA 61.400 61.400 61.933 -0.533 RESID 9 (T): CB 69.140 69.140 69.437 -0.297 RESID 9 (T): H 7.630 7.630 7.581 0.049 RESID 10 (G): N 108.890 108.890 110.605 -1.715 RESID 10 (G): C 174.070 174.070 174.143 -0.073 RESID 10 (G): CA 45.460 45.460 45.072 0.388 RESID 10 (G): H 7.810 7.810 7.570 0.240 RESID 11 (K): N 121.600 121.600 122.053 -0.453 RESID 11 (K): HA 4.361 4.361 4.272 0.089 RESID 11 (K): C 175.940 175.940 175.520 0.420 RESID 11 (K): CA 56.280 56.280 56.643 -0.363 RESID 11 (K): CB 33.200 33.200 32.901 0.299 RESID 11 (K): H 7.280 7.280 7.761 -0.481 RESID 12 (T): N 120.440 120.440 120.195 0.245 RESID 12 (T): HA 5.046 5.046 5.114 -0.068 RESID 12 (T): C 174.320 174.320 174.417 -0.097 RESID 12 (T): CA 62.390 62.390 61.412 0.978 RESID 12 (T): CB 69.910 69.910 69.930 -0.020 RESID 12 (T): H 8.650 8.650 8.427 0.223 RESID 13 (I): N 127.110 127.110 126.531 0.579 RESID 13 (I): HA 4.544 4.544 4.659 -0.115 RESID 13 (I): C 175.220 175.220 174.784 0.436 RESID 13 (I): CA 59.980 59.980 60.192 -0.212 RESID 13 (I): CB 40.950 40.950 42.474 -1.524 RESID 13 (I): H 9.450 9.450 8.949 0.501 RESID 14 (T): N 121.520 121.520 118.522 2.998 RESID 14 (T): HA 4.964 4.964 5.268 -0.304 RESID 14 (T): C 173.790 173.790 174.052 -0.262 RESID 14 (T): CA 61.940 61.940 60.524 1.416 RESID 14 (T): CB 69.650 69.650 70.073 -0.423 RESID 14 (T): H 8.710 8.710 8.331 0.379 RESID 15 (L): N 124.800 124.800 124.803 -0.003 RESID 15 (L): HA 4.780 4.780 4.757 0.023 RESID 15 (L): C 174.670 174.670 175.106 -0.436 RESID 15 (L): CA 52.830 52.830 53.741 -0.911 RESID 15 (L): CB 47.070 47.070 45.700 1.370 RESID 15 (L): H 8.710 8.710 9.113 -0.403 RESID 16 (E): N 122.160 122.160 123.470 -1.310 RESID 16 (E): HA 4.917 4.917 4.914 0.003 RESID 16 (E): C 175.860 175.860 175.973 -0.113 RESID 16 (E): CA 54.820 54.820 55.467 -0.647 RESID 16 (E): CB 29.450 29.450 29.738 -0.288 RESID 16 (E): H 8.140 8.140 8.632 -0.492 RESID 17 (V): N 117.210 117.210 120.484 -3.274 RESID 17 (V): HA 4.714 4.714 4.754 -0.040 RESID 17 (V): C 174.160 174.160 174.509 -0.349 RESID 17 (V): CA 58.430 58.430 59.150 -0.720 RESID 17 (V): CB 36.400 36.400 35.924 0.476 RESID 17 (V): H 8.900 8.900 9.032 -0.132 RESID 18 (E): N 118.990 118.990 119.629 -0.639 RESID 18 (E): HA 5.079 5.079 4.675 0.404 RESID 18 (E): C 176.160 176.160 174.885 1.275 RESID 18 (E): CA 52.720 52.720 53.546 -0.826 RESID 18 (E): CB 30.310 30.310 31.124 -0.814 RESID 18 (E): H 8.640 8.640 8.552 0.088 RESID 19 (P): HA 4.141 4.141 4.299 -0.158 RESID 19 (P): C 175.310 175.310 177.434 -2.124 RESID 19 (P): CA 65.470 65.470 65.247 0.223 RESID 19 (P): CB 31.950 31.950 31.998 -0.048 RESID 20 (S): N 103.400 103.400 109.052 -5.652 RESID 20 (S): HA 4.370 4.370 4.388 -0.018 RESID 20 (S): C 174.660 174.660 174.577 0.083 RESID 20 (S): CA 57.400 57.400 58.188 -0.788 RESID 20 (S): CB 63.370 63.370 62.812 0.557 RESID 20 (S): H 7.040 7.040 7.992 -0.952 RESID 21 (D): N 123.480 123.480 123.647 -0.167 RESID 21 (D): HA 4.695 4.695 4.660 0.035 RESID 21 (D): C 176.360 176.360 175.988 0.372 RESID 21 (D): CA 55.700 55.700 54.510 1.190 RESID 21 (D): CB 40.800 40.800 42.321 -1.521 RESID 21 (D): H 8.030 8.030 7.555 0.475 RESID 22 (T): N 108.800 108.800 114.537 -5.737 RESID 22 (T): HA 4.920 4.920 5.095 -0.175 RESID 22 (T): C 176.750 176.750 176.170 0.580 RESID 22 (T): CA 59.690 59.690 60.046 -0.356 RESID 22 (T): CB 71.200 71.200 71.714 -0.514 RESID 22 (T): H 7.900 7.900 8.107 -0.207 RESID 23 (I): N 121.190 121.190 122.908 -1.718 RESID 23 (I): HA 3.657 3.657 3.796 -0.139 RESID 23 (I): C 179.040 179.040 177.672 1.368 RESID 23 (I): CA 62.260 62.260 62.894 -0.634 RESID 23 (I): CB 34.350 34.350 36.419 -2.069 RESID 23 (I): H 8.560 8.560 8.534 0.026 RESID 24 (E): N 120.830 120.830 120.871 -0.041 RESID 24 (E): HA 3.917 3.917 3.897 0.020 RESID 24 (E): C 178.640 178.640 178.823 -0.183 RESID 24 (E): CA 60.220 60.220 59.944 0.276 RESID 24 (E): CB 28.280 28.280 29.449 -1.169 RESID 24 (E): H 9.760 9.760 8.273 1.487 RESID 25 (N): N 120.570 120.570 117.321 3.249 RESID 25 (N): HA 4.525 4.525 4.518 0.007 RESID 25 (N): C 178.380 178.380 178.015 0.365 RESID 25 (N): CA 56.060 56.060 55.787 0.273 RESID 25 (N): CB 38.450 38.450 38.469 -0.020 RESID 25 (N): H 7.920 7.920 7.699 0.221 RESID 26 (V): N 121.710 121.710 120.246 1.464 RESID 26 (V): HA 3.397 3.397 3.672 -0.275 RESID 26 (V): C 177.950 177.950 177.662 0.288 RESID 26 (V): CA 67.660 67.660 66.127 1.533 RESID 26 (V): CB 30.840 30.840 31.691 -0.851 RESID 26 (V): H 8.070 8.070 8.130 -0.060 RESID 27 (K): N 118.860 118.860 120.794 -1.934 RESID 27 (K): HA 4.580 4.580 4.133 0.447 RESID 27 (K): C 180.550 180.550 178.866 1.684 RESID 27 (K): CA 59.250 59.250 59.715 -0.465 RESID 27 (K): CB 33.730 33.730 32.206 1.524 RESID 27 (K): H 8.560 8.560 8.316 0.244 RESID 28 (A): N 123.440 123.440 122.218 1.222 RESID 28 (A): HA 4.160 4.160 4.011 0.149 RESID 28 (A): C 180.300 180.300 179.437 0.863 RESID 28 (A): CA 55.370 55.370 55.338 0.032 RESID 28 (A): CB 17.710 17.710 18.187 -0.477 RESID 28 (A): H 8.060 8.060 7.733 0.327 RESID 29 (K): N 119.940 119.940 118.520 1.420 RESID 29 (K): HA 4.207 4.207 4.054 0.153 RESID 29 (K): C 180.320 180.320 179.148 1.172 RESID 29 (K): CA 59.650 59.650 59.251 0.399 RESID 29 (K): CB 33.290 33.290 32.346 0.944 RESID 29 (K): H 7.850 7.850 7.437 0.413 RESID 30 (I): N 121.080 121.080 120.204 0.876 RESID 30 (I): HA 3.507 3.507 3.677 -0.170 RESID 30 (I): C 178.310 178.310 177.255 1.055 RESID 30 (I): CA 66.150 66.150 65.251 0.899 RESID 30 (I): CB 36.800 36.800 37.883 -1.083 RESID 30 (I): H 8.280 8.280 7.910 0.370 RESID 31 (Q): N 123.490 123.490 120.534 2.956 RESID 31 (Q): HA 3.829 3.829 4.025 -0.196 RESID 31 (Q): C 178.890 178.890 178.286 0.604 RESID 31 (Q): CA 60.000 60.000 59.529 0.471 RESID 31 (Q): CB 27.720 27.720 28.459 -0.740 RESID 31 (Q): H 8.580 8.580 8.297 0.283 RESID 32 (D): N 119.360 119.360 120.019 -0.659 RESID 32 (D): HA 4.354 4.354 4.388 -0.034 RESID 32 (D): C 177.250 177.250 177.901 -0.651 RESID 32 (D): CA 57.190 57.190 56.961 0.229 RESID 32 (D): CB 40.580 40.580 40.703 -0.122 RESID 32 (D): H 8.010 8.010 8.270 -0.260 RESID 33 (K): N 115.130 115.130 117.778 -2.648 RESID 33 (K): HA 4.337 4.337 4.269 0.068 RESID 33 (K): C 177.870 177.870 177.707 0.163 RESID 33 (K): CA 58.050 58.050 58.100 -0.050 RESID 33 (K): CB 34.170 34.170 33.335 0.835 RESID 33 (K): H 7.430 7.430 7.791 -0.361 RESID 34 (E): N 113.870 113.870 115.374 -1.504 RESID 34 (E): HA 4.625 4.625 4.462 0.163 RESID 34 (E): C 177.840 177.840 177.121 0.719 RESID 34 (E): CA 55.170 55.170 56.218 -1.048 RESID 34 (E): CB 32.660 32.660 30.855 1.805 RESID 34 (E): H 8.740 8.740 8.130 0.610 RESID 35 (G): N 108.650 108.650 108.931 -0.281 RESID 35 (G): C 173.960 173.960 174.365 -0.405 RESID 35 (G): CA 46.080 46.080 45.703 0.377 RESID 35 (G): H 8.530 8.530 8.199 0.331 RESID 36 (I): N 119.880 119.880 121.031 -1.151 RESID 36 (I): HA 4.445 4.445 4.241 0.204 RESID 36 (I): C 173.590 173.590 174.378 -0.788 RESID 36 (I): CA 57.750 57.750 57.059 0.690 RESID 36 (I): CB 40.580 40.580 37.044 3.536 RESID 36 (I): H 6.150 6.150 7.587 -1.437 RESID 37 (P): HA 4.634 4.634 4.581 0.053 RESID 37 (P): C 176.940 176.940 176.659 0.281 RESID 37 (P): CA 61.660 61.660 62.001 -0.341 RESID 37 (P): CB 31.850 31.850 31.396 0.454 RESID 38 (P): HA 4.117 4.117 4.221 -0.104 RESID 38 (P): C 178.320 178.320 177.746 0.574 RESID 38 (P): CA 66.260 66.260 65.690 0.570 RESID 38 (P): CB 32.890 32.890 31.851 1.039 RESID 39 (D): N 113.380 113.380 116.082 -2.702 RESID 39 (D): HA 4.430 4.430 4.459 -0.029 RESID 39 (D): C 177.090 177.090 176.913 0.177 RESID 39 (D): CA 55.640 55.640 56.133 -0.493 RESID 39 (D): CB 39.540 39.540 39.148 0.392 RESID 39 (D): H 8.550 8.550 8.807 -0.257 RESID 40 (Q): N 116.780 116.780 119.167 -2.387 RESID 40 (Q): HA 4.464 4.464 4.272 0.192 RESID 40 (Q): C 175.380 175.380 174.612 0.768 RESID 40 (Q): CA 55.640 55.640 55.765 -0.125 RESID 40 (Q): CB 30.140 30.140 29.404 0.736 RESID 40 (Q): H 7.820 7.820 7.668 0.152 RESID 41 (Q): N 117.720 117.720 116.984 0.736 RESID 41 (Q): HA 4.244 4.244 5.162 -0.918 RESID 41 (Q): C 176.300 176.300 175.428 0.872 RESID 41 (Q): CA 56.470 56.470 54.163 2.307 RESID 41 (Q): CB 31.650 31.650 31.555 0.095 RESID 41 (Q): H 7.480 7.480 7.452 0.028 RESID 42 (R): N 122.680 122.680 124.587 -1.907 RESID 42 (R): HA 4.500 4.500 4.662 -0.162 RESID 42 (R): C 174.050 174.050 174.530 -0.480 RESID 42 (R): CA 55.050 55.050 55.216 -0.166 RESID 42 (R): CB 31.750 31.750 32.639 -0.889 RESID 42 (R): H 8.530 8.530 8.779 -0.249 RESID 43 (L): N 124.040 124.040 125.343 -1.303 RESID 43 (L): C 175.290 175.290 175.668 -0.378 RESID 43 (L): CA 52.980 52.980 53.519 -0.539 RESID 43 (L): CB 45.790 45.790 44.747 1.043 RESID 43 (L): H 8.820 8.820 8.759 0.061 RESID 44 (I): N 121.920 121.920 120.470 1.450 RESID 44 (I): HA 4.992 4.992 5.132 -0.140 RESID 44 (I): C 176.060 176.060 174.297 1.763 RESID 44 (I): CA 58.980 58.980 59.929 -0.949 RESID 44 (I): CB 41.420 41.420 42.162 -0.742 RESID 44 (I): H 9.030 9.030 8.922 0.108 RESID 45 (F): N 125.390 125.390 126.123 -0.733 RESID 45 (F): HA 5.045 5.045 5.073 -0.028 RESID 45 (F): C 174.470 174.470 174.596 -0.126 RESID 45 (F): CA 57.020 57.020 55.578 1.442 RESID 45 (F): CB 43.760 43.760 42.938 0.822 RESID 45 (F): H 8.830 8.830 9.000 -0.170 RESID 46 (A): N 132.200 132.200 129.770 2.430 RESID 46 (A): HA 3.690 3.690 3.691 -0.001 RESID 46 (A): C 177.290 177.290 177.763 -0.473 RESID 46 (A): CA 52.540 52.540 52.319 0.221 RESID 46 (A): CB 16.570 16.570 16.364 0.206 RESID 46 (A): H 8.810 8.810 8.888 -0.078 RESID 47 (G): N 102.340 102.340 104.670 -2.330 RESID 47 (G): C 173.810 173.810 174.424 -0.614 RESID 47 (G): CA 45.350 45.350 44.987 0.363 RESID 47 (G): H 8.130 8.130 8.505 -0.375 RESID 48 (K): N 121.570 121.570 121.904 -0.334 RESID 48 (K): HA 4.622 4.622 4.672 -0.050 RESID 48 (K): C 174.700 174.700 175.340 -0.640 RESID 48 (K): CA 54.550 54.550 54.911 -0.361 RESID 48 (K): CB 34.530 34.530 34.558 -0.028 RESID 48 (K): H 7.980 7.980 8.095 -0.115 RESID 49 (Q): N 122.410 122.410 122.485 -0.075 RESID 49 (Q): HA 4.560 4.560 4.325 0.235 RESID 49 (Q): C 175.670 175.670 175.303 0.367 RESID 49 (Q): CA 55.740 55.740 56.360 -0.620 RESID 49 (Q): CB 29.000 29.000 29.213 -0.213 RESID 49 (Q): H 8.600 8.600 8.584 0.016 RESID 50 (L): N 125.520 125.520 127.443 -1.923 RESID 50 (L): HA 4.090 4.090 4.250 -0.160 RESID 50 (L): C 176.660 176.660 175.968 0.692 RESID 50 (L): CA 54.240 54.240 53.735 0.505 RESID 50 (L): CB 41.570 41.570 42.129 -0.559 RESID 50 (L): H 8.530 8.530 8.352 0.178 RESID 51 (E): N 122.940 122.940 123.397 -0.457 RESID 51 (E): HA 4.488 4.488 4.531 -0.043 RESID 51 (E): C 175.870 175.870 177.390 -1.520 RESID 51 (E): CA 55.960 55.960 55.459 0.501 RESID 51 (E): CB 31.570 31.570 31.829 -0.259 RESID 51 (E): H 8.400 8.400 8.293 0.107 RESID 52 (D): N 120.030 120.030 125.610 -5.580 RESID 52 (D): HA 4.359 4.359 4.285 0.074 RESID 52 (D): C 177.330 177.330 177.618 -0.288 RESID 52 (D): CA 56.960 56.960 58.306 -1.346 RESID 52 (D): CB 40.850 40.850 40.691 0.159 RESID 52 (D): H 8.160 8.160 8.882 -0.722 RESID 53 (G): N 106.660 106.660 105.941 0.719 RESID 53 (G): C 174.870 174.870 174.168 0.702 RESID 53 (G): CA 45.170 45.170 44.971 0.199 RESID 53 (G): H 9.390 9.390 8.624 0.766 RESID 54 (R): N 119.050 119.050 120.895 -1.845 RESID 54 (R): HA 4.695 4.695 4.785 -0.090 RESID 54 (R): C 175.350 175.350 175.322 0.028 RESID 54 (R): CA 54.390 54.390 54.314 0.076 RESID 54 (R): CB 32.650 32.650 33.384 -0.734 RESID 54 (R): H 7.460 7.460 7.481 -0.021 RESID 55 (T): N 108.400 108.400 112.692 -4.292 RESID 55 (T): HA 5.240 5.240 5.192 0.048 RESID 55 (T): C 176.560 176.560 176.704 -0.144 RESID 55 (T): CA 59.690 59.690 59.580 0.110 RESID 55 (T): CB 72.260 72.260 70.947 1.313 RESID 55 (T): H 8.730 8.730 9.087 -0.357 RESID 56 (L): N 117.920 117.920 122.414 -4.494 RESID 56 (L): HA 4.060 4.060 4.030 0.030 RESID 56 (L): C 180.810 180.810 178.909 1.901 RESID 56 (L): CA 58.710 58.710 58.296 0.414 RESID 56 (L): CB 40.370 40.370 41.072 -0.702 RESID 56 (L): H 8.140 8.140 8.406 -0.266 RESID 57 (S): N 113.330 113.330 114.267 -0.937 RESID 57 (S): HA 4.370 4.370 4.138 0.232 RESID 57 (S): C 178.310 178.310 176.016 2.294 RESID 57 (S): CA 61.080 61.080 62.169 -1.089 RESID 57 (S): CB 62.530 62.530 62.879 -0.349 RESID 57 (S): H 8.470 8.470 8.347 0.123 RESID 58 (D): N 124.190 124.190 120.202 3.988 RESID 58 (D): HA 4.296 4.296 4.468 -0.172 RESID 58 (D): C 177.400 177.400 177.484 -0.084 RESID 58 (D): CA 57.180 57.180 56.343 0.837 RESID 58 (D): CB 40.100 40.100 40.681 -0.581 RESID 58 (D): H 7.930 7.930 7.896 0.034 RESID 59 (Y): N 115.510 115.510 117.602 -2.092 RESID 59 (Y): HA 4.670 4.670 4.612 0.058 RESID 59 (Y): C 174.700 174.700 175.098 -0.398 RESID 59 (Y): CA 58.250 58.250 57.455 0.795 RESID 59 (Y): CB 40.070 40.070 38.900 1.170 RESID 59 (Y): H 7.250 7.250 7.406 -0.156 RESID 60 (N): N 115.900 115.900 114.761 1.139 RESID 60 (N): HA 4.355 4.355 4.352 0.003 RESID 60 (N): C 174.340 174.340 174.082 0.258 RESID 60 (N): CA 54.120 54.120 54.259 -0.139 RESID 60 (N): CB 37.410 37.410 36.218 1.192 RESID 60 (N): H 8.150 8.150 7.830 0.320 RESID 61 (I): N 118.600 118.600 120.331 -1.731 RESID 61 (I): HA 3.393 3.393 3.767 -0.374 RESID 61 (I): C 174.610 174.610 174.889 -0.279 RESID 61 (I): CA 62.420 62.420 61.526 0.893 RESID 61 (I): CB 36.740 36.740 37.918 -1.178 RESID 61 (I): H 7.250 7.250 7.811 -0.561 RESID 62 (Q): N 124.740 124.740 125.534 -0.794 RESID 62 (Q): HA 4.506 4.506 4.766 -0.260 RESID 62 (Q): C 175.970 175.970 175.532 0.438 RESID 62 (Q): CA 53.660 53.660 53.255 0.405 RESID 62 (Q): CB 31.650 31.650 31.675 -0.025 RESID 62 (Q): H 7.610 7.610 7.945 -0.335 RESID 63 (K): N 120.300 120.300 121.607 -1.307 RESID 63 (K): HA 4.001 4.001 4.028 -0.027 RESID 63 (K): C 175.810 175.810 177.115 -1.305 RESID 63 (K): CA 57.790 57.790 57.757 0.033 RESID 63 (K): CB 32.650 32.650 31.895 0.755 RESID 63 (K): H 8.490 8.490 8.715 -0.225 RESID 64 (E): N 113.950 113.950 121.347 -7.397 RESID 64 (E): HA 3.465 3.465 3.851 -0.386 RESID 64 (E): C 175.250 175.250 175.749 -0.499 RESID 64 (E): CA 57.890 57.890 57.551 0.339 RESID 64 (E): CB 25.900 25.900 29.343 -3.443 RESID 64 (E): H 9.280 9.280 9.100 0.180 RESID 65 (S): N 114.730 114.730 115.457 -0.727 RESID 65 (S): HA 4.640 4.640 4.478 0.162 RESID 65 (S): C 172.160 172.160 174.332 -2.172 RESID 65 (S): CA 60.890 60.890 60.617 0.273 RESID 65 (S): CB 64.910 64.910 64.122 0.788 RESID 65 (S): H 7.670 7.670 7.649 0.021 RESID 66 (T): N 117.110 117.110 119.872 -2.762 RESID 66 (T): HA 5.270 5.270 4.953 0.317 RESID 66 (T): C 173.950 173.950 174.476 -0.526 RESID 66 (T): CA 62.340 62.340 62.286 0.054 RESID 66 (T): CB 70.080 70.080 69.897 0.183 RESID 66 (T): H 8.730 8.730 8.662 0.068 RESID 67 (L): N 127.110 127.110 127.892 -0.782 RESID 67 (L): HA 5.060 5.060 4.889 0.171 RESID 67 (L): C 175.770 175.770 175.364 0.406 RESID 67 (L): CA 53.900 53.900 54.051 -0.151 RESID 67 (L): CB 44.260 44.260 44.304 -0.044 RESID 67 (L): H 9.410 9.410 9.261 0.149 RESID 68 (H): N 118.380 118.380 121.897 -3.517 RESID 68 (H): HA 5.240 5.240 5.296 -0.056 RESID 68 (H): C 173.150 173.150 173.513 -0.363 RESID 68 (H): CA 55.000 55.000 54.194 0.806 RESID 68 (H): CB 30.530 30.530 32.670 -2.140 RESID 68 (H): H 9.230 9.230 9.072 0.158 RESID 69 (L): N 124.460 124.460 129.575 -5.115 RESID 69 (L): HA 5.190 5.190 5.057 0.133 RESID 69 (L): C 175.270 175.270 174.461 0.809 RESID 69 (L): CA 53.890 53.890 53.286 0.604 RESID 69 (L): CB 44.380 44.380 43.907 0.473 RESID 69 (L): H 8.340 8.340 7.506 0.834 RESID 70 (V): N 126.940 126.940 124.407 2.533 RESID 70 (V): HA 4.350 4.350 4.568 -0.218 RESID 70 (V): C 174.000 174.000 174.569 -0.569 RESID 70 (V): CA 60.800 60.800 60.245 0.555 RESID 70 (V): CB 34.910 34.910 34.830 0.080 RESID 70 (V): H 9.200 9.200 9.003 0.197 RESID 71 (L): N 123.130 123.130 121.858 1.272 RESID 71 (L): HA 5.060 5.060 5.331 -0.271 RESID 71 (L): C 177.830 177.830 177.918 -0.088 RESID 71 (L): CA 53.940 53.940 53.092 0.848 RESID 71 (L): CB 42.850 42.850 44.267 -1.417 RESID 71 (L): H 8.120 8.120 8.425 -0.305 RESID 72 (R): N 123.490 123.490 122.046 1.444 RESID 72 (R): HA 4.301 4.301 4.282 0.019 RESID 72 (R): C 175.350 175.350 175.794 -0.444 RESID 72 (R): CA 55.610 55.610 56.916 -1.306 RESID 72 (R): CB 31.350 31.350 28.583 2.767 RESID 72 (R): H 8.580 8.580 8.489 0.091 N HA C CA CB H RESID 3 (I): -2.942 -0.693 -1.438 0.505 0.271 -0.413 RESID 4 (F): -2.352 0.218 -0.395 -1.073 0.027 -0.334 RESID 5 (V): -1.391 -0.012 0.476 -0.796 0.452 -0.043 RESID 6 (K): -1.728 -0.035 0.416 0.393 -0.719 -0.426 RESID 7 (T): -3.311 0.370 0.650 -0.779 0.455 -0.039 RESID 8 (L): -1.000 -0.103 1.786 0.738 -0.186 0.904 RESID 9 (T): -3.111 0.063 -0.017 -0.533 -0.297 0.049 RESID 10 (G): -1.715 ----- -0.073 0.388 ----- 0.240 RESID 11 (K): -0.453 0.089 0.420 -0.363 0.299 -0.481 RESID 12 (T): 0.245 -0.068 -0.097 0.978 -0.020 0.223 RESID 13 (I): 0.579 -0.115 0.436 -0.212 -1.524 0.501 RESID 14 (T): 2.998 -0.304 -0.262 1.416 -0.423 0.379 RESID 15 (L): -0.003 0.023 -0.436 -0.911 1.370 -0.403 RESID 16 (E): -1.310 0.003 -0.113 -0.647 -0.288 -0.492 RESID 17 (V): -3.274 -0.040 -0.349 -0.720 0.476 -0.132 RESID 18 (E): -0.639 0.404 1.275 -0.826 -0.814 0.088 RESID 19 (P): ----- -0.158 -2.124 0.223 -0.048 ----- RESID 20 (S): -5.652 -0.018 0.083 -0.788 0.557 -0.952 RESID 21 (D): -0.167 0.035 0.372 1.190 -1.521 0.475 RESID 22 (T): -5.737 -0.175 0.580 -0.356 -0.514 -0.207 RESID 23 (I): -1.718 -0.139 1.368 -0.634 -2.069 0.026 RESID 24 (E): -0.041 0.020 -0.183 0.276 -1.169 1.487 RESID 25 (N): 3.249 0.007 0.365 0.273 -0.020 0.221 RESID 26 (V): 1.464 -0.275 0.288 1.533 -0.851 -0.060 RESID 27 (K): -1.934 0.447 1.684 -0.465 1.524 0.244 RESID 28 (A): 1.222 0.149 0.863 0.032 -0.477 0.327 RESID 29 (K): 1.420 0.153 1.172 0.399 0.944 0.413 RESID 30 (I): 0.876 -0.170 1.055 0.899 -1.083 0.370 RESID 31 (Q): 2.956 -0.196 0.604 0.471 -0.740 0.283 RESID 32 (D): -0.659 -0.034 -0.651 0.229 -0.122 -0.260 RESID 33 (K): -2.648 0.068 0.163 -0.050 0.835 -0.361 RESID 34 (E): -1.504 0.163 0.719 -1.048 1.805 0.610 RESID 35 (G): -0.281 ----- -0.405 0.377 ----- 0.331 RESID 36 (I): -1.151 0.204 -0.788 0.690 3.536 -1.437 RESID 37 (P): ----- 0.053 0.281 -0.341 0.454 ----- RESID 38 (P): ----- -0.104 0.574 0.570 1.039 ----- RESID 39 (D): -2.702 -0.029 0.177 -0.493 0.392 -0.257 RESID 40 (Q): -2.387 0.192 0.768 -0.125 0.736 0.152 RESID 41 (Q): 0.736 -0.918 0.872 2.307 0.095 0.028 RESID 42 (R): -1.907 -0.162 -0.480 -0.166 -0.889 -0.249 RESID 43 (L): -1.303 ----- -0.378 -0.539 1.043 0.061 RESID 44 (I): 1.450 -0.140 1.763 -0.949 -0.742 0.108 RESID 45 (F): -0.733 -0.028 -0.126 1.442 0.822 -0.170 RESID 46 (A): 2.430 -0.001 -0.473 0.221 0.206 -0.078 RESID 47 (G): -2.330 ----- -0.614 0.363 ----- -0.375 RESID 48 (K): -0.334 -0.050 -0.640 -0.361 -0.028 -0.115 RESID 49 (Q): -0.075 0.235 0.367 -0.620 -0.213 0.016 RESID 50 (L): -1.923 -0.160 0.692 0.505 -0.559 0.178 RESID 51 (E): -0.457 -0.043 -1.520 0.501 -0.259 0.107 RESID 52 (D): -5.580 0.074 -0.288 -1.346 0.159 -0.722 RESID 53 (G): 0.719 ----- 0.702 0.199 ----- 0.766 RESID 54 (R): -1.845 -0.090 0.028 0.076 -0.734 -0.021 RESID 55 (T): -4.292 0.048 -0.144 0.110 1.313 -0.357 RESID 56 (L): -4.494 0.030 1.901 0.414 -0.702 -0.266 RESID 57 (S): -0.937 0.232 2.294 -1.089 -0.349 0.123 RESID 58 (D): 3.988 -0.172 -0.084 0.837 -0.581 0.034 RESID 59 (Y): -2.092 0.058 -0.398 0.795 1.170 -0.156 RESID 60 (N): 1.139 0.003 0.258 -0.139 1.192 0.320 RESID 61 (I): -1.731 -0.374 -0.279 0.893 -1.178 -0.561 RESID 62 (Q): -0.794 -0.260 0.438 0.405 -0.025 -0.335 RESID 63 (K): -1.307 -0.027 -1.305 0.033 0.755 -0.225 RESID 64 (E): -7.397 -0.386 -0.499 0.339 -3.443 0.180 RESID 65 (S): -0.727 0.162 -2.172 0.273 0.788 0.021 RESID 66 (T): -2.762 0.317 -0.526 0.054 0.183 0.068 RESID 67 (L): -0.782 0.171 0.406 -0.151 -0.044 0.149 RESID 68 (H): -3.517 -0.056 -0.363 0.806 -2.140 0.158 RESID 69 (L): -5.115 0.133 0.809 0.604 0.473 0.834 RESID 70 (V): 2.533 -0.218 -0.569 0.555 0.080 0.197 RESID 71 (L): 1.272 -0.271 -0.088 0.848 -1.417 -0.305 RESID 72 (R): 1.444 0.019 -0.444 -1.306 2.767 0.091 DATA CS_STAT_INFO N RMS: 2.511 ppm Count: 68 Average Difference: 1.081 +/- 2.284 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 74 Average Difference: -0.007 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 71 Average Difference: -0.133 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 0.729 ppm Count: 71 Average Difference: -0.087 +/- 0.729 ppm DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 67 Average Difference: -0.003 +/- 1.087 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 68 Average Difference: -0.014 +/- 0.434 ppm ############################################################################ For conformer 255: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.231 0.989 RESID 2 (Q): HA 5.249 5.249 5.021 0.228 RESID 2 (Q): C 175.920 175.920 175.639 0.281 RESID 2 (Q): CA 55.080 55.080 55.170 -0.090 RESID 2 (Q): CB 30.760 30.760 29.401 1.359 RESID 2 (Q): H 8.900 8.900 8.395 0.505 RESID 3 (I): N 115.340 115.340 117.115 -1.775 RESID 3 (I): HA 4.213 4.213 4.633 -0.420 RESID 3 (I): C 172.450 172.450 173.709 -1.259 RESID 3 (I): CA 59.570 59.570 58.897 0.673 RESID 3 (I): CB 42.210 42.210 41.821 0.389 RESID 3 (I): H 8.320 8.320 7.813 0.507 RESID 4 (F): N 118.110 118.110 119.296 -1.186 RESID 4 (F): HA 5.630 5.630 5.386 0.244 RESID 4 (F): C 175.320 175.320 175.076 0.244 RESID 4 (F): CA 55.210 55.210 55.476 -0.266 RESID 4 (F): CB 41.480 41.480 41.585 -0.105 RESID 4 (F): H 8.610 8.610 8.877 -0.267 RESID 5 (V): N 121.000 121.000 122.402 -1.402 RESID 5 (V): HA 4.725 4.725 4.837 -0.112 RESID 5 (V): C 174.870 174.870 174.722 0.148 RESID 5 (V): CA 60.620 60.620 61.562 -0.942 RESID 5 (V): CB 34.230 34.230 33.317 0.913 RESID 5 (V): H 9.300 9.300 9.275 0.025 RESID 6 (K): N 127.520 127.520 128.932 -1.412 RESID 6 (K): HA 5.367 5.367 5.235 0.132 RESID 6 (K): C 177.140 177.140 176.293 0.847 RESID 6 (K): CA 54.520 54.520 54.273 0.247 RESID 6 (K): CB 35.050 35.050 35.537 -0.487 RESID 6 (K): H 8.820 8.820 9.076 -0.256 RESID 7 (T): N 115.400 115.400 118.613 -3.213 RESID 7 (T): HA 4.970 4.970 4.552 0.418 RESID 7 (T): C 176.910 176.910 176.482 0.428 RESID 7 (T): CA 60.470 60.470 60.328 0.142 RESID 7 (T): CB 70.630 70.630 69.982 0.648 RESID 7 (T): H 8.730 8.730 8.515 0.215 RESID 8 (L): N 121.330 121.330 121.583 -0.253 RESID 8 (L): HA 4.310 4.310 4.137 0.173 RESID 8 (L): C 178.800 178.800 177.961 0.839 RESID 8 (L): CA 57.580 57.580 58.008 -0.428 RESID 8 (L): CB 41.970 41.970 42.110 -0.140 RESID 8 (L): H 9.100 9.100 8.863 0.237 RESID 9 (T): N 105.590 105.590 107.741 -2.151 RESID 9 (T): HA 4.428 4.428 4.293 0.135 RESID 9 (T): C 175.520 175.520 175.335 0.185 RESID 9 (T): CA 61.400 61.400 61.632 -0.232 RESID 9 (T): CB 69.140 69.140 69.395 -0.255 RESID 9 (T): H 7.630 7.630 7.682 -0.052 RESID 10 (G): N 108.890 108.890 110.074 -1.184 RESID 10 (G): C 174.070 174.070 174.555 -0.485 RESID 10 (G): CA 45.460 45.460 45.454 0.006 RESID 10 (G): H 7.810 7.810 7.850 -0.040 RESID 11 (K): N 121.600 121.600 120.993 0.607 RESID 11 (K): HA 4.361 4.361 4.665 -0.304 RESID 11 (K): C 175.940 175.940 175.906 0.034 RESID 11 (K): CA 56.280 56.280 54.385 1.895 RESID 11 (K): CB 33.200 33.200 33.754 -0.554 RESID 11 (K): H 7.280 7.280 8.109 -0.829 RESID 12 (T): N 120.440 120.440 114.262 6.178 RESID 12 (T): HA 5.046 5.046 5.268 -0.222 RESID 12 (T): C 174.320 174.320 174.699 -0.379 RESID 12 (T): CA 62.390 62.390 60.493 1.897 RESID 12 (T): CB 69.910 69.910 70.322 -0.412 RESID 12 (T): H 8.650 8.650 8.169 0.480 RESID 13 (I): N 127.110 127.110 126.187 0.923 RESID 13 (I): HA 4.544 4.544 4.389 0.155 RESID 13 (I): C 175.220 175.220 175.572 -0.352 RESID 13 (I): CA 59.980 59.980 60.441 -0.461 RESID 13 (I): CB 40.950 40.950 40.719 0.231 RESID 13 (I): H 9.450 9.450 8.813 0.637 RESID 14 (T): N 121.520 121.520 121.846 -0.326 RESID 14 (T): HA 4.964 4.964 5.018 -0.053 RESID 14 (T): C 173.790 173.790 174.132 -0.342 RESID 14 (T): CA 61.940 61.940 62.285 -0.345 RESID 14 (T): CB 69.650 69.650 69.507 0.143 RESID 14 (T): H 8.710 8.710 8.539 0.171 RESID 15 (L): N 124.800 124.800 128.935 -4.135 RESID 15 (L): HA 4.780 4.780 4.629 0.151 RESID 15 (L): C 174.670 174.670 175.370 -0.700 RESID 15 (L): CA 52.830 52.830 53.747 -0.917 RESID 15 (L): CB 47.070 47.070 44.291 2.779 RESID 15 (L): H 8.710 8.710 8.239 0.471 RESID 16 (E): N 122.160 122.160 124.271 -2.111 RESID 16 (E): HA 4.917 4.917 4.796 0.121 RESID 16 (E): C 175.860 175.860 176.012 -0.152 RESID 16 (E): CA 54.820 54.820 55.695 -0.875 RESID 16 (E): CB 29.450 29.450 29.645 -0.195 RESID 16 (E): H 8.140 8.140 8.696 -0.556 RESID 17 (V): N 117.210 117.210 118.924 -1.714 RESID 17 (V): HA 4.714 4.714 5.031 -0.317 RESID 17 (V): C 174.160 174.160 174.629 -0.469 RESID 17 (V): CA 58.430 58.430 58.927 -0.497 RESID 17 (V): CB 36.400 36.400 35.935 0.465 RESID 17 (V): H 8.900 8.900 8.763 0.137 RESID 18 (E): N 118.990 118.990 121.776 -2.786 RESID 18 (E): HA 5.079 5.079 4.873 0.206 RESID 18 (E): C 176.160 176.160 175.738 0.422 RESID 18 (E): CA 52.720 52.720 52.273 0.447 RESID 18 (E): CB 30.310 30.310 31.843 -1.532 RESID 18 (E): H 8.640 8.640 9.071 -0.431 RESID 19 (P): HA 4.141 4.141 4.262 -0.121 RESID 19 (P): C 175.310 175.310 177.378 -2.068 RESID 19 (P): CA 65.470 65.470 65.360 0.110 RESID 19 (P): CB 31.950 31.950 31.974 -0.023 RESID 20 (S): N 103.400 103.400 109.787 -6.387 RESID 20 (S): HA 4.370 4.370 4.358 0.012 RESID 20 (S): C 174.660 174.660 173.740 0.920 RESID 20 (S): CA 57.400 57.400 58.078 -0.678 RESID 20 (S): CB 63.370 63.370 63.141 0.229 RESID 20 (S): H 7.040 7.040 7.969 -0.929 RESID 21 (D): N 123.480 123.480 123.594 -0.114 RESID 21 (D): HA 4.695 4.695 4.763 -0.068 RESID 21 (D): C 176.360 176.360 176.134 0.226 RESID 21 (D): CA 55.700 55.700 55.137 0.563 RESID 21 (D): CB 40.800 40.800 41.340 -0.540 RESID 21 (D): H 8.030 8.030 7.640 0.390 RESID 22 (T): N 108.800 108.800 112.584 -3.784 RESID 22 (T): HA 4.920 4.920 4.822 0.098 RESID 22 (T): C 176.750 176.750 176.218 0.532 RESID 22 (T): CA 59.690 59.690 61.684 -1.994 RESID 22 (T): CB 71.200 71.200 70.132 1.068 RESID 22 (T): H 7.900 7.900 8.182 -0.282 RESID 23 (I): N 121.190 121.190 122.028 -0.838 RESID 23 (I): HA 3.657 3.657 3.731 -0.074 RESID 23 (I): C 179.040 179.040 177.583 1.457 RESID 23 (I): CA 62.260 62.260 62.144 0.116 RESID 23 (I): CB 34.350 34.350 35.938 -1.588 RESID 23 (I): H 8.560 8.560 8.688 -0.128 RESID 24 (E): N 120.830 120.830 120.844 -0.014 RESID 24 (E): HA 3.917 3.917 3.859 0.058 RESID 24 (E): C 178.640 178.640 178.593 0.047 RESID 24 (E): CA 60.220 60.220 60.254 -0.034 RESID 24 (E): CB 28.280 28.280 29.309 -1.029 RESID 24 (E): H 9.760 9.760 7.973 1.787 RESID 25 (N): N 120.570 120.570 116.787 3.783 RESID 25 (N): HA 4.525 4.525 4.574 -0.049 RESID 25 (N): C 178.380 178.380 177.791 0.589 RESID 25 (N): CA 56.060 56.060 55.730 0.330 RESID 25 (N): CB 38.450 38.450 38.556 -0.105 RESID 25 (N): H 7.920 7.920 7.691 0.229 RESID 26 (V): N 121.710 121.710 120.919 0.791 RESID 26 (V): HA 3.397 3.397 3.576 -0.179 RESID 26 (V): C 177.950 177.950 177.478 0.472 RESID 26 (V): CA 67.660 67.660 66.691 0.969 RESID 26 (V): CB 30.840 30.840 31.782 -0.942 RESID 26 (V): H 8.070 8.070 7.261 0.809 RESID 27 (K): N 118.860 118.860 119.555 -0.695 RESID 27 (K): HA 4.580 4.580 4.162 0.418 RESID 27 (K): C 180.550 180.550 179.220 1.330 RESID 27 (K): CA 59.250 59.250 59.544 -0.294 RESID 27 (K): CB 33.730 33.730 32.197 1.533 RESID 27 (K): H 8.560 8.560 8.308 0.252 RESID 28 (A): N 123.440 123.440 121.107 2.333 RESID 28 (A): HA 4.160 4.160 4.121 0.039 RESID 28 (A): C 180.300 180.300 178.843 1.457 RESID 28 (A): CA 55.370 55.370 54.867 0.503 RESID 28 (A): CB 17.710 17.710 18.409 -0.699 RESID 28 (A): H 8.060 8.060 8.363 -0.303 RESID 29 (K): N 119.940 119.940 118.979 0.961 RESID 29 (K): HA 4.207 4.207 4.058 0.149 RESID 29 (K): C 180.320 180.320 178.456 1.864 RESID 29 (K): CA 59.650 59.650 59.312 0.338 RESID 29 (K): CB 33.290 33.290 32.352 0.938 RESID 29 (K): H 7.850 7.850 7.607 0.243 RESID 30 (I): N 121.080 121.080 119.336 1.744 RESID 30 (I): HA 3.507 3.507 3.725 -0.218 RESID 30 (I): C 178.310 178.310 177.171 1.139 RESID 30 (I): CA 66.150 66.150 64.938 1.212 RESID 30 (I): CB 36.800 36.800 38.014 -1.214 RESID 30 (I): H 8.280 8.280 7.817 0.463 RESID 31 (Q): N 123.490 123.490 121.309 2.181 RESID 31 (Q): HA 3.829 3.829 4.180 -0.351 RESID 31 (Q): C 178.890 178.890 178.566 0.324 RESID 31 (Q): CA 60.000 60.000 58.814 1.186 RESID 31 (Q): CB 27.720 27.720 28.253 -0.533 RESID 31 (Q): H 8.580 8.580 7.957 0.623 RESID 32 (D): N 119.360 119.360 119.502 -0.142 RESID 32 (D): HA 4.354 4.354 4.408 -0.054 RESID 32 (D): C 177.250 177.250 177.822 -0.572 RESID 32 (D): CA 57.190 57.190 56.820 0.370 RESID 32 (D): CB 40.580 40.580 40.842 -0.262 RESID 32 (D): H 8.010 8.010 8.069 -0.059 RESID 33 (K): N 115.130 115.130 118.651 -3.521 RESID 33 (K): HA 4.337 4.337 4.229 0.108 RESID 33 (K): C 177.870 177.870 178.254 -0.384 RESID 33 (K): CA 58.050 58.050 57.992 0.058 RESID 33 (K): CB 34.170 34.170 33.090 1.080 RESID 33 (K): H 7.430 7.430 7.497 -0.067 RESID 34 (E): N 113.870 113.870 115.056 -1.186 RESID 34 (E): HA 4.625 4.625 4.494 0.131 RESID 34 (E): C 177.840 177.840 177.247 0.593 RESID 34 (E): CA 55.170 55.170 56.026 -0.856 RESID 34 (E): CB 32.660 32.660 30.881 1.779 RESID 34 (E): H 8.740 8.740 7.833 0.907 RESID 35 (G): N 108.650 108.650 108.839 -0.189 RESID 35 (G): C 173.960 173.960 174.320 -0.360 RESID 35 (G): CA 46.080 46.080 45.989 0.091 RESID 35 (G): H 8.530 8.530 7.966 0.564 RESID 36 (I): N 119.880 119.880 122.002 -2.122 RESID 36 (I): HA 4.445 4.445 4.438 0.007 RESID 36 (I): C 173.590 173.590 174.718 -1.128 RESID 36 (I): CA 57.750 57.750 56.530 1.220 RESID 36 (I): CB 40.580 40.580 37.261 3.319 RESID 36 (I): H 6.150 6.150 7.875 -1.725 RESID 37 (P): HA 4.634 4.634 4.825 -0.191 RESID 37 (P): C 176.940 176.940 176.262 0.678 RESID 37 (P): CA 61.660 61.660 61.341 0.319 RESID 37 (P): CB 31.850 31.850 31.747 0.103 RESID 38 (P): HA 4.117 4.117 4.128 -0.011 RESID 38 (P): C 178.320 178.320 178.518 -0.198 RESID 38 (P): CA 66.260 66.260 66.272 -0.012 RESID 38 (P): CB 32.890 32.890 31.881 1.009 RESID 39 (D): N 113.380 113.380 113.790 -0.410 RESID 39 (D): HA 4.430 4.430 4.395 0.035 RESID 39 (D): C 177.090 177.090 177.273 -0.183 RESID 39 (D): CA 55.640 55.640 56.395 -0.755 RESID 39 (D): CB 39.540 39.540 40.617 -1.077 RESID 39 (D): H 8.550 8.550 8.602 -0.052 RESID 40 (Q): N 116.780 116.780 118.012 -1.232 RESID 40 (Q): HA 4.464 4.464 4.269 0.195 RESID 40 (Q): C 175.380 175.380 176.155 -0.775 RESID 40 (Q): CA 55.640 55.640 56.308 -0.668 RESID 40 (Q): CB 30.140 30.140 30.144 -0.004 RESID 40 (Q): H 7.820 7.820 7.806 0.014 RESID 41 (Q): N 117.720 117.720 120.057 -2.337 RESID 41 (Q): HA 4.244 4.244 4.129 0.115 RESID 41 (Q): C 176.300 176.300 175.678 0.622 RESID 41 (Q): CA 56.470 56.470 57.551 -1.081 RESID 41 (Q): CB 31.650 31.650 28.880 2.770 RESID 41 (Q): H 7.480 7.480 7.651 -0.171 RESID 42 (R): N 122.680 122.680 124.525 -1.845 RESID 42 (R): HA 4.500 4.500 4.679 -0.179 RESID 42 (R): C 174.050 174.050 174.543 -0.493 RESID 42 (R): CA 55.050 55.050 54.891 0.159 RESID 42 (R): CB 31.750 31.750 32.753 -1.003 RESID 42 (R): H 8.530 8.530 9.168 -0.638 RESID 43 (L): N 124.040 124.040 125.388 -1.348 RESID 43 (L): C 175.290 175.290 175.766 -0.476 RESID 43 (L): CA 52.980 52.980 53.395 -0.415 RESID 43 (L): CB 45.790 45.790 44.625 1.165 RESID 43 (L): H 8.820 8.820 8.830 -0.010 RESID 44 (I): N 121.920 121.920 121.538 0.382 RESID 44 (I): HA 4.992 4.992 4.961 0.031 RESID 44 (I): C 176.060 176.060 174.306 1.754 RESID 44 (I): CA 58.980 58.980 60.149 -1.169 RESID 44 (I): CB 41.420 41.420 41.579 -0.159 RESID 44 (I): H 9.030 9.030 8.813 0.217 RESID 45 (F): N 125.390 125.390 126.215 -0.825 RESID 45 (F): HA 5.045 5.045 5.048 -0.003 RESID 45 (F): C 174.470 174.470 174.175 0.295 RESID 45 (F): CA 57.020 57.020 57.373 -0.353 RESID 45 (F): CB 43.760 43.760 43.397 0.363 RESID 45 (F): H 8.830 8.830 9.167 -0.337 RESID 46 (A): N 132.200 132.200 129.879 2.321 RESID 46 (A): HA 3.690 3.690 3.588 0.102 RESID 46 (A): C 177.290 177.290 177.632 -0.342 RESID 46 (A): CA 52.540 52.540 52.657 -0.117 RESID 46 (A): CB 16.570 16.570 16.420 0.150 RESID 46 (A): H 8.810 8.810 8.295 0.515 RESID 47 (G): N 102.340 102.340 103.992 -1.652 RESID 47 (G): C 173.810 173.810 174.604 -0.794 RESID 47 (G): CA 45.350 45.350 45.555 -0.205 RESID 47 (G): H 8.130 8.130 8.481 -0.351 RESID 48 (K): N 121.570 121.570 121.498 0.072 RESID 48 (K): HA 4.622 4.622 4.565 0.057 RESID 48 (K): C 174.700 174.700 175.251 -0.551 RESID 48 (K): CA 54.550 54.550 55.135 -0.585 RESID 48 (K): CB 34.530 34.530 34.275 0.255 RESID 48 (K): H 7.980 7.980 7.861 0.119 RESID 49 (Q): N 122.410 122.410 123.965 -1.555 RESID 49 (Q): HA 4.560 4.560 4.642 -0.082 RESID 49 (Q): C 175.670 175.670 175.623 0.047 RESID 49 (Q): CA 55.740 55.740 55.755 -0.015 RESID 49 (Q): CB 29.000 29.000 29.643 -0.643 RESID 49 (Q): H 8.600 8.600 8.652 -0.052 RESID 50 (L): N 125.520 125.520 127.853 -2.333 RESID 50 (L): HA 4.090 4.090 4.237 -0.147 RESID 50 (L): C 176.660 176.660 176.458 0.202 RESID 50 (L): CA 54.240 54.240 54.087 0.153 RESID 50 (L): CB 41.570 41.570 41.836 -0.266 RESID 50 (L): H 8.530 8.530 8.622 -0.092 RESID 51 (E): N 122.940 122.940 123.669 -0.729 RESID 51 (E): HA 4.488 4.488 4.514 -0.026 RESID 51 (E): C 175.870 175.870 176.637 -0.767 RESID 51 (E): CA 55.960 55.960 54.372 1.588 RESID 51 (E): CB 31.570 31.570 33.057 -1.487 RESID 51 (E): H 8.400 8.400 8.694 -0.294 RESID 52 (D): N 120.030 120.030 125.578 -5.548 RESID 52 (D): HA 4.359 4.359 4.543 -0.184 RESID 52 (D): C 177.330 177.330 177.580 -0.250 RESID 52 (D): CA 56.960 56.960 56.623 0.337 RESID 52 (D): CB 40.850 40.850 40.888 -0.038 RESID 52 (D): H 8.160 8.160 8.854 -0.694 RESID 53 (G): N 106.660 106.660 106.399 0.261 RESID 53 (G): C 174.870 174.870 174.704 0.166 RESID 53 (G): CA 45.170 45.170 45.106 0.064 RESID 53 (G): H 9.390 9.390 8.400 0.990 RESID 54 (R): N 119.050 119.050 120.052 -1.002 RESID 54 (R): HA 4.695 4.695 4.613 0.082 RESID 54 (R): C 175.350 175.350 175.821 -0.471 RESID 54 (R): CA 54.390 54.390 53.742 0.648 RESID 54 (R): CB 32.650 32.650 31.922 0.728 RESID 54 (R): H 7.460 7.460 7.590 -0.130 RESID 55 (T): N 108.400 108.400 110.812 -2.412 RESID 55 (T): HA 5.240 5.240 5.102 0.138 RESID 55 (T): C 176.560 176.560 176.362 0.198 RESID 55 (T): CA 59.690 59.690 59.800 -0.110 RESID 55 (T): CB 72.260 72.260 71.804 0.456 RESID 55 (T): H 8.730 8.730 8.879 -0.149 RESID 56 (L): N 117.920 117.920 121.588 -3.668 RESID 56 (L): HA 4.060 4.060 3.966 0.094 RESID 56 (L): C 180.810 180.810 178.987 1.823 RESID 56 (L): CA 58.710 58.710 58.374 0.336 RESID 56 (L): CB 40.370 40.370 41.486 -1.115 RESID 56 (L): H 8.140 8.140 8.769 -0.629 RESID 57 (S): N 113.330 113.330 114.353 -1.023 RESID 57 (S): HA 4.370 4.370 4.229 0.141 RESID 57 (S): C 178.310 178.310 177.117 1.193 RESID 57 (S): CA 61.080 61.080 61.567 -0.487 RESID 57 (S): CB 62.530 62.530 62.481 0.049 RESID 57 (S): H 8.470 8.470 8.334 0.136 RESID 58 (D): N 124.190 124.190 124.144 0.046 RESID 58 (D): HA 4.296 4.296 4.269 0.027 RESID 58 (D): C 177.400 177.400 177.592 -0.192 RESID 58 (D): CA 57.180 57.180 57.113 0.067 RESID 58 (D): CB 40.100 40.100 40.467 -0.367 RESID 58 (D): H 7.930 7.930 7.759 0.171 RESID 59 (Y): N 115.510 115.510 115.376 0.134 RESID 59 (Y): HA 4.670 4.670 4.607 0.063 RESID 59 (Y): C 174.700 174.700 174.971 -0.271 RESID 59 (Y): CA 58.250 58.250 57.995 0.255 RESID 59 (Y): CB 40.070 40.070 38.610 1.460 RESID 59 (Y): H 7.250 7.250 7.560 -0.310 RESID 60 (N): N 115.900 115.900 116.738 -0.838 RESID 60 (N): HA 4.355 4.355 4.407 -0.052 RESID 60 (N): C 174.340 174.340 175.102 -0.762 RESID 60 (N): CA 54.120 54.120 54.278 -0.158 RESID 60 (N): CB 37.410 37.410 37.207 0.203 RESID 60 (N): H 8.150 8.150 7.800 0.350 RESID 61 (I): N 118.600 118.600 117.787 0.813 RESID 61 (I): HA 3.393 3.393 3.819 -0.426 RESID 61 (I): C 174.610 174.610 175.738 -1.128 RESID 61 (I): CA 62.420 62.420 62.131 0.289 RESID 61 (I): CB 36.740 36.740 38.036 -1.296 RESID 61 (I): H 7.250 7.250 7.699 -0.449 RESID 62 (Q): N 124.740 124.740 122.872 1.868 RESID 62 (Q): HA 4.506 4.506 4.795 -0.289 RESID 62 (Q): C 175.970 175.970 175.214 0.756 RESID 62 (Q): CA 53.660 53.660 53.803 -0.143 RESID 62 (Q): CB 31.650 31.650 32.209 -0.559 RESID 62 (Q): H 7.610 7.610 8.072 -0.462 RESID 63 (K): N 120.300 120.300 120.656 -0.356 RESID 63 (K): HA 4.001 4.001 4.126 -0.125 RESID 63 (K): C 175.810 175.810 177.268 -1.458 RESID 63 (K): CA 57.790 57.790 57.485 0.305 RESID 63 (K): CB 32.650 32.650 32.216 0.434 RESID 63 (K): H 8.490 8.490 8.607 -0.117 RESID 64 (E): N 113.950 113.950 117.710 -3.760 RESID 64 (E): HA 3.465 3.465 3.300 0.165 RESID 64 (E): C 175.250 175.250 176.186 -0.936 RESID 64 (E): CA 57.890 57.890 57.440 0.450 RESID 64 (E): CB 25.900 25.900 28.166 -2.266 RESID 64 (E): H 9.280 9.280 8.393 0.887 RESID 65 (S): N 114.730 114.730 115.440 -0.710 RESID 65 (S): HA 4.640 4.640 4.433 0.207 RESID 65 (S): C 172.160 172.160 173.865 -1.705 RESID 65 (S): CA 60.890 60.890 60.414 0.476 RESID 65 (S): CB 64.910 64.910 64.027 0.883 RESID 65 (S): H 7.670 7.670 7.534 0.136 RESID 66 (T): N 117.110 117.110 119.953 -2.843 RESID 66 (T): HA 5.270 5.270 4.982 0.288 RESID 66 (T): C 173.950 173.950 173.940 0.010 RESID 66 (T): CA 62.340 62.340 62.257 0.083 RESID 66 (T): CB 70.080 70.080 70.445 -0.365 RESID 66 (T): H 8.730 8.730 8.582 0.148 RESID 67 (L): N 127.110 127.110 127.883 -0.773 RESID 67 (L): HA 5.060 5.060 4.930 0.130 RESID 67 (L): C 175.770 175.770 175.301 0.469 RESID 67 (L): CA 53.900 53.900 53.572 0.328 RESID 67 (L): CB 44.260 44.260 45.218 -0.958 RESID 67 (L): H 9.410 9.410 9.265 0.145 RESID 68 (H): N 118.380 118.380 120.925 -2.545 RESID 68 (H): HA 5.240 5.240 5.366 -0.126 RESID 68 (H): C 173.150 173.150 174.379 -1.229 RESID 68 (H): CA 55.000 55.000 54.863 0.137 RESID 68 (H): CB 30.530 30.530 31.909 -1.379 RESID 68 (H): H 9.230 9.230 8.977 0.253 RESID 69 (L): N 124.460 124.460 126.739 -2.279 RESID 69 (L): HA 5.190 5.190 4.609 0.581 RESID 69 (L): C 175.270 175.270 175.033 0.237 RESID 69 (L): CA 53.890 53.890 54.418 -0.528 RESID 69 (L): CB 44.380 44.380 43.373 1.007 RESID 69 (L): H 8.340 8.340 8.463 -0.123 RESID 70 (V): N 126.940 126.940 126.074 0.866 RESID 70 (V): HA 4.350 4.350 4.400 -0.050 RESID 70 (V): C 174.000 174.000 174.081 -0.081 RESID 70 (V): CA 60.800 60.800 61.361 -0.561 RESID 70 (V): CB 34.910 34.910 36.345 -1.435 RESID 70 (V): H 9.200 9.200 8.945 0.255 RESID 71 (L): N 123.130 123.130 123.317 -0.187 RESID 71 (L): HA 5.060 5.060 5.088 -0.028 RESID 71 (L): C 177.830 177.830 176.945 0.885 RESID 71 (L): CA 53.940 53.940 53.080 0.860 RESID 71 (L): CB 42.850 42.850 43.583 -0.733 RESID 71 (L): H 8.120 8.120 8.366 -0.246 RESID 72 (R): N 123.490 123.490 123.289 0.201 RESID 72 (R): HA 4.301 4.301 4.135 0.166 RESID 72 (R): C 175.350 175.350 175.639 -0.289 RESID 72 (R): CA 55.610 55.610 56.942 -1.332 RESID 72 (R): CB 31.350 31.350 30.706 0.644 RESID 72 (R): H 8.580 8.580 8.307 0.273 N HA C CA CB H RESID 3 (I): -1.775 -0.420 -1.259 0.673 0.389 0.507 RESID 4 (F): -1.186 0.244 0.244 -0.266 -0.105 -0.267 RESID 5 (V): -1.402 -0.112 0.148 -0.942 0.913 0.025 RESID 6 (K): -1.412 0.132 0.847 0.247 -0.487 -0.256 RESID 7 (T): -3.213 0.418 0.428 0.142 0.648 0.215 RESID 8 (L): -0.253 0.173 0.839 -0.428 -0.140 0.237 RESID 9 (T): -2.151 0.135 0.185 -0.232 -0.255 -0.052 RESID 10 (G): -1.184 ----- -0.485 0.006 ----- -0.040 RESID 11 (K): 0.607 -0.304 0.034 1.895 -0.554 -0.829 RESID 12 (T): 6.178 -0.222 -0.379 1.897 -0.412 0.480 RESID 13 (I): 0.923 0.155 -0.352 -0.461 0.231 0.637 RESID 14 (T): -0.326 -0.053 -0.342 -0.345 0.143 0.171 RESID 15 (L): -4.135 0.151 -0.700 -0.917 2.779 0.471 RESID 16 (E): -2.111 0.121 -0.152 -0.875 -0.195 -0.556 RESID 17 (V): -1.714 -0.317 -0.469 -0.497 0.465 0.137 RESID 18 (E): -2.786 0.206 0.422 0.447 -1.532 -0.431 RESID 19 (P): ----- -0.121 -2.068 0.110 -0.023 ----- RESID 20 (S): -6.387 0.012 0.920 -0.678 0.229 -0.929 RESID 21 (D): -0.114 -0.068 0.226 0.563 -0.540 0.390 RESID 22 (T): -3.784 0.098 0.532 -1.994 1.068 -0.282 RESID 23 (I): -0.838 -0.074 1.457 0.116 -1.588 -0.128 RESID 24 (E): -0.014 0.058 0.047 -0.034 -1.029 1.787 RESID 25 (N): 3.783 -0.049 0.589 0.330 -0.105 0.229 RESID 26 (V): 0.791 -0.179 0.472 0.969 -0.942 0.809 RESID 27 (K): -0.695 0.418 1.330 -0.294 1.533 0.252 RESID 28 (A): 2.333 0.039 1.457 0.503 -0.699 -0.303 RESID 29 (K): 0.961 0.149 1.864 0.338 0.938 0.243 RESID 30 (I): 1.744 -0.218 1.139 1.212 -1.214 0.463 RESID 31 (Q): 2.181 -0.351 0.324 1.186 -0.533 0.623 RESID 32 (D): -0.142 -0.054 -0.572 0.370 -0.262 -0.059 RESID 33 (K): -3.521 0.108 -0.384 0.058 1.080 -0.067 RESID 34 (E): -1.186 0.131 0.593 -0.856 1.779 0.907 RESID 35 (G): -0.189 ----- -0.360 0.091 ----- 0.564 RESID 36 (I): -2.122 0.007 -1.128 1.220 3.319 -1.725 RESID 37 (P): ----- -0.191 0.678 0.319 0.103 ----- RESID 38 (P): ----- -0.011 -0.198 -0.012 1.009 ----- RESID 39 (D): -0.410 0.035 -0.183 -0.755 -1.077 -0.052 RESID 40 (Q): -1.232 0.195 -0.775 -0.668 -0.004 0.014 RESID 41 (Q): -2.337 0.115 0.622 -1.081 2.770 -0.171 RESID 42 (R): -1.845 -0.179 -0.493 0.159 -1.003 -0.638 RESID 43 (L): -1.348 ----- -0.476 -0.415 1.165 -0.010 RESID 44 (I): 0.382 0.031 1.754 -1.169 -0.159 0.217 RESID 45 (F): -0.825 -0.003 0.295 -0.353 0.363 -0.337 RESID 46 (A): 2.321 0.102 -0.342 -0.117 0.150 0.515 RESID 47 (G): -1.652 ----- -0.794 -0.205 ----- -0.351 RESID 48 (K): 0.072 0.057 -0.551 -0.585 0.255 0.119 RESID 49 (Q): -1.555 -0.082 0.047 -0.015 -0.643 -0.052 RESID 50 (L): -2.333 -0.147 0.202 0.153 -0.266 -0.092 RESID 51 (E): -0.729 -0.026 -0.767 1.588 -1.487 -0.294 RESID 52 (D): -5.548 -0.184 -0.250 0.337 -0.038 -0.694 RESID 53 (G): 0.261 ----- 0.166 0.064 ----- 0.990 RESID 54 (R): -1.002 0.082 -0.471 0.648 0.728 -0.130 RESID 55 (T): -2.412 0.138 0.198 -0.110 0.456 -0.149 RESID 56 (L): -3.668 0.094 1.823 0.336 -1.115 -0.629 RESID 57 (S): -1.023 0.141 1.193 -0.487 0.049 0.136 RESID 58 (D): 0.046 0.027 -0.192 0.067 -0.367 0.171 RESID 59 (Y): 0.134 0.063 -0.271 0.255 1.460 -0.310 RESID 60 (N): -0.838 -0.052 -0.762 -0.158 0.203 0.350 RESID 61 (I): 0.813 -0.426 -1.128 0.289 -1.296 -0.449 RESID 62 (Q): 1.868 -0.289 0.756 -0.143 -0.559 -0.462 RESID 63 (K): -0.356 -0.125 -1.458 0.305 0.434 -0.117 RESID 64 (E): -3.760 0.165 -0.936 0.450 -2.266 0.887 RESID 65 (S): -0.710 0.207 -1.705 0.476 0.883 0.136 RESID 66 (T): -2.843 0.288 0.010 0.083 -0.365 0.148 RESID 67 (L): -0.773 0.130 0.469 0.328 -0.958 0.145 RESID 68 (H): -2.545 -0.126 -1.229 0.137 -1.379 0.253 RESID 69 (L): -2.279 0.581 0.237 -0.528 1.007 -0.123 RESID 70 (V): 0.866 -0.050 -0.081 -0.561 -1.435 0.255 RESID 71 (L): -0.187 -0.028 0.885 0.860 -0.733 -0.246 RESID 72 (R): 0.201 0.166 -0.289 -1.332 0.644 0.273 DATA CS_STAT_INFO N RMS: 2.183 ppm Count: 68 Average Difference: 0.844 +/- 2.028 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 74 Average Difference: -0.054 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.814 ppm Count: 71 Average Difference: -0.024 +/- 0.820 ppm DATA CS_STAT_INFO CA RMS: 0.698 ppm Count: 71 Average Difference: -0.023 +/- 0.703 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 67 Average Difference: -0.042 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 68 Average Difference: -0.045 +/- 0.511 ppm ############################################################################ For conformer 256: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.598 2.622 RESID 2 (Q): HA 5.249 5.249 5.483 -0.234 RESID 2 (Q): C 175.920 175.920 175.132 0.788 RESID 2 (Q): CA 55.080 55.080 54.508 0.572 RESID 2 (Q): CB 30.760 30.760 30.414 0.346 RESID 2 (Q): H 8.900 8.900 8.418 0.482 RESID 3 (I): N 115.340 115.340 117.204 -1.864 RESID 3 (I): HA 4.213 4.213 4.347 -0.134 RESID 3 (I): C 172.450 172.450 174.085 -1.635 RESID 3 (I): CA 59.570 59.570 59.212 0.358 RESID 3 (I): CB 42.210 42.210 41.769 0.441 RESID 3 (I): H 8.320 8.320 8.425 -0.105 RESID 4 (F): N 118.110 118.110 119.128 -1.018 RESID 4 (F): HA 5.630 5.630 5.582 0.048 RESID 4 (F): C 175.320 175.320 175.378 -0.058 RESID 4 (F): CA 55.210 55.210 54.734 0.476 RESID 4 (F): CB 41.480 41.480 41.160 0.320 RESID 4 (F): H 8.610 8.610 8.889 -0.279 RESID 5 (V): N 121.000 121.000 123.587 -2.587 RESID 5 (V): HA 4.725 4.725 4.888 -0.163 RESID 5 (V): C 174.870 174.870 174.775 0.095 RESID 5 (V): CA 60.620 60.620 61.282 -0.662 RESID 5 (V): CB 34.230 34.230 33.965 0.265 RESID 5 (V): H 9.300 9.300 9.121 0.179 RESID 6 (K): N 127.520 127.520 129.786 -2.266 RESID 6 (K): HA 5.367 5.367 5.161 0.206 RESID 6 (K): C 177.140 177.140 176.208 0.932 RESID 6 (K): CA 54.520 54.520 53.609 0.911 RESID 6 (K): CB 35.050 35.050 34.845 0.205 RESID 6 (K): H 8.820 8.820 9.075 -0.255 RESID 7 (T): N 115.400 115.400 118.837 -3.437 RESID 7 (T): HA 4.970 4.970 4.914 0.056 RESID 7 (T): C 176.910 176.910 176.764 0.146 RESID 7 (T): CA 60.470 60.470 60.519 -0.049 RESID 7 (T): CB 70.630 70.630 70.361 0.269 RESID 7 (T): H 8.730 8.730 8.830 -0.100 RESID 8 (L): N 121.330 121.330 122.117 -0.787 RESID 8 (L): HA 4.310 4.310 4.050 0.260 RESID 8 (L): C 178.800 178.800 177.566 1.234 RESID 8 (L): CA 57.580 57.580 57.796 -0.216 RESID 8 (L): CB 41.970 41.970 41.342 0.629 RESID 8 (L): H 9.100 9.100 8.585 0.515 RESID 9 (T): N 105.590 105.590 107.040 -1.450 RESID 9 (T): HA 4.428 4.428 4.318 0.110 RESID 9 (T): C 175.520 175.520 175.638 -0.118 RESID 9 (T): CA 61.400 61.400 61.741 -0.341 RESID 9 (T): CB 69.140 69.140 68.813 0.327 RESID 9 (T): H 7.630 7.630 7.537 0.093 RESID 10 (G): N 108.890 108.890 111.500 -2.610 RESID 10 (G): C 174.070 174.070 173.821 0.249 RESID 10 (G): CA 45.460 45.460 45.176 0.284 RESID 10 (G): H 7.810 7.810 7.800 0.010 RESID 11 (K): N 121.600 121.600 121.477 0.123 RESID 11 (K): HA 4.361 4.361 4.394 -0.033 RESID 11 (K): C 175.940 175.940 175.367 0.573 RESID 11 (K): CA 56.280 56.280 56.441 -0.161 RESID 11 (K): CB 33.200 33.200 33.669 -0.469 RESID 11 (K): H 7.280 7.280 8.105 -0.825 RESID 12 (T): N 120.440 120.440 119.522 0.918 RESID 12 (T): HA 5.046 5.046 5.003 0.043 RESID 12 (T): C 174.320 174.320 174.017 0.303 RESID 12 (T): CA 62.390 62.390 61.806 0.584 RESID 12 (T): CB 69.910 69.910 70.224 -0.313 RESID 12 (T): H 8.650 8.650 8.269 0.381 RESID 13 (I): N 127.110 127.110 126.511 0.599 RESID 13 (I): HA 4.544 4.544 4.388 0.156 RESID 13 (I): C 175.220 175.220 174.916 0.304 RESID 13 (I): CA 59.980 59.980 60.135 -0.155 RESID 13 (I): CB 40.950 40.950 41.588 -0.638 RESID 13 (I): H 9.450 9.450 8.787 0.663 RESID 14 (T): N 121.520 121.520 122.111 -0.591 RESID 14 (T): HA 4.964 4.964 5.329 -0.365 RESID 14 (T): C 173.790 173.790 173.569 0.221 RESID 14 (T): CA 61.940 61.940 61.860 0.080 RESID 14 (T): CB 69.650 69.650 70.017 -0.367 RESID 14 (T): H 8.710 8.710 8.573 0.137 RESID 15 (L): N 124.800 124.800 124.643 0.157 RESID 15 (L): HA 4.780 4.780 4.797 -0.017 RESID 15 (L): C 174.670 174.670 174.966 -0.296 RESID 15 (L): CA 52.830 52.830 53.858 -1.028 RESID 15 (L): CB 47.070 47.070 45.537 1.533 RESID 15 (L): H 8.710 8.710 8.219 0.491 RESID 16 (E): N 122.160 122.160 124.658 -2.498 RESID 16 (E): HA 4.917 4.917 4.946 -0.029 RESID 16 (E): C 175.860 175.860 176.160 -0.300 RESID 16 (E): CA 54.820 54.820 55.419 -0.599 RESID 16 (E): CB 29.450 29.450 29.346 0.104 RESID 16 (E): H 8.140 8.140 8.692 -0.552 RESID 17 (V): N 117.210 117.210 120.246 -3.036 RESID 17 (V): HA 4.714 4.714 4.978 -0.264 RESID 17 (V): C 174.160 174.160 175.092 -0.932 RESID 17 (V): CA 58.430 58.430 58.606 -0.176 RESID 17 (V): CB 36.400 36.400 35.941 0.459 RESID 17 (V): H 8.900 8.900 9.119 -0.219 RESID 18 (E): N 118.990 118.990 121.805 -2.815 RESID 18 (E): HA 5.079 5.079 4.916 0.163 RESID 18 (E): C 176.160 176.160 175.712 0.448 RESID 18 (E): CA 52.720 52.720 52.860 -0.140 RESID 18 (E): CB 30.310 30.310 30.948 -0.638 RESID 18 (E): H 8.640 8.640 8.178 0.462 RESID 19 (P): HA 4.141 4.141 4.328 -0.187 RESID 19 (P): C 175.310 175.310 176.907 -1.597 RESID 19 (P): CA 65.470 65.470 65.236 0.234 RESID 19 (P): CB 31.950 31.950 31.935 0.015 RESID 20 (S): N 103.400 103.400 109.062 -5.662 RESID 20 (S): HA 4.370 4.370 4.280 0.090 RESID 20 (S): C 174.660 174.660 174.394 0.266 RESID 20 (S): CA 57.400 57.400 58.375 -0.975 RESID 20 (S): CB 63.370 63.370 62.596 0.774 RESID 20 (S): H 7.040 7.040 8.264 -1.224 RESID 21 (D): N 123.480 123.480 124.448 -0.968 RESID 21 (D): HA 4.695 4.695 4.674 0.021 RESID 21 (D): C 176.360 176.360 176.240 0.120 RESID 21 (D): CA 55.700 55.700 55.209 0.491 RESID 21 (D): CB 40.800 40.800 41.624 -0.824 RESID 21 (D): H 8.030 8.030 7.616 0.414 RESID 22 (T): N 108.800 108.800 114.506 -5.706 RESID 22 (T): HA 4.920 4.920 4.812 0.108 RESID 22 (T): C 176.750 176.750 176.625 0.125 RESID 22 (T): CA 59.690 59.690 60.714 -1.024 RESID 22 (T): CB 71.200 71.200 70.392 0.808 RESID 22 (T): H 7.900 7.900 8.816 -0.916 RESID 23 (I): N 121.190 121.190 122.111 -0.921 RESID 23 (I): HA 3.657 3.657 3.714 -0.057 RESID 23 (I): C 179.040 179.040 178.028 1.012 RESID 23 (I): CA 62.260 62.260 63.384 -1.124 RESID 23 (I): CB 34.350 34.350 36.035 -1.685 RESID 23 (I): H 8.560 8.560 8.722 -0.162 RESID 24 (E): N 120.830 120.830 120.881 -0.051 RESID 24 (E): HA 3.917 3.917 3.979 -0.062 RESID 24 (E): C 178.640 178.640 178.632 0.008 RESID 24 (E): CA 60.220 60.220 59.827 0.393 RESID 24 (E): CB 28.280 28.280 29.171 -0.891 RESID 24 (E): H 9.760 9.760 8.297 1.463 RESID 25 (N): N 120.570 120.570 118.356 2.214 RESID 25 (N): HA 4.525 4.525 4.468 0.057 RESID 25 (N): C 178.380 178.380 177.961 0.419 RESID 25 (N): CA 56.060 56.060 56.123 -0.063 RESID 25 (N): CB 38.450 38.450 38.517 -0.067 RESID 25 (N): H 7.920 7.920 7.700 0.220 RESID 26 (V): N 121.710 121.710 121.587 0.123 RESID 26 (V): HA 3.397 3.397 3.557 -0.160 RESID 26 (V): C 177.950 177.950 177.570 0.380 RESID 26 (V): CA 67.660 67.660 67.233 0.427 RESID 26 (V): CB 30.840 30.840 31.370 -0.530 RESID 26 (V): H 8.070 8.070 8.381 -0.311 RESID 27 (K): N 118.860 118.860 120.064 -1.204 RESID 27 (K): HA 4.580 4.580 4.171 0.409 RESID 27 (K): C 180.550 180.550 178.933 1.617 RESID 27 (K): CA 59.250 59.250 59.889 -0.639 RESID 27 (K): CB 33.730 33.730 32.321 1.409 RESID 27 (K): H 8.560 8.560 8.295 0.265 RESID 28 (A): N 123.440 123.440 120.734 2.706 RESID 28 (A): HA 4.160 4.160 4.206 -0.046 RESID 28 (A): C 180.300 180.300 179.259 1.041 RESID 28 (A): CA 55.370 55.370 54.566 0.804 RESID 28 (A): CB 17.710 17.710 18.451 -0.741 RESID 28 (A): H 8.060 8.060 7.955 0.105 RESID 29 (K): N 119.940 119.940 120.016 -0.076 RESID 29 (K): HA 4.207 4.207 3.981 0.226 RESID 29 (K): C 180.320 180.320 179.042 1.278 RESID 29 (K): CA 59.650 59.650 59.468 0.182 RESID 29 (K): CB 33.290 33.290 32.277 1.013 RESID 29 (K): H 7.850 7.850 7.668 0.182 RESID 30 (I): N 121.080 121.080 120.361 0.719 RESID 30 (I): HA 3.507 3.507 3.617 -0.110 RESID 30 (I): C 178.310 178.310 177.507 0.803 RESID 30 (I): CA 66.150 66.150 65.175 0.975 RESID 30 (I): CB 36.800 36.800 37.636 -0.837 RESID 30 (I): H 8.280 8.280 8.154 0.126 RESID 31 (Q): N 123.490 123.490 121.173 2.317 RESID 31 (Q): HA 3.829 3.829 4.057 -0.228 RESID 31 (Q): C 178.890 178.890 177.682 1.208 RESID 31 (Q): CA 60.000 60.000 59.142 0.858 RESID 31 (Q): CB 27.720 27.720 28.670 -0.950 RESID 31 (Q): H 8.580 8.580 7.927 0.653 RESID 32 (D): N 119.360 119.360 116.805 2.555 RESID 32 (D): HA 4.354 4.354 4.506 -0.152 RESID 32 (D): C 177.250 177.250 177.922 -0.672 RESID 32 (D): CA 57.190 57.190 55.760 1.430 RESID 32 (D): CB 40.580 40.580 40.899 -0.319 RESID 32 (D): H 8.010 8.010 7.790 0.220 RESID 33 (K): N 115.130 115.130 119.683 -4.553 RESID 33 (K): HA 4.337 4.337 4.317 0.020 RESID 33 (K): C 177.870 177.870 178.053 -0.183 RESID 33 (K): CA 58.050 58.050 57.877 0.173 RESID 33 (K): CB 34.170 34.170 33.232 0.938 RESID 33 (K): H 7.430 7.430 7.593 -0.163 RESID 34 (E): N 113.870 113.870 115.799 -1.929 RESID 34 (E): HA 4.625 4.625 4.393 0.232 RESID 34 (E): C 177.840 177.840 177.207 0.633 RESID 34 (E): CA 55.170 55.170 55.832 -0.662 RESID 34 (E): CB 32.660 32.660 30.808 1.852 RESID 34 (E): H 8.740 8.740 8.138 0.602 RESID 35 (G): N 108.650 108.650 107.363 1.287 RESID 35 (G): C 173.960 173.960 174.725 -0.765 RESID 35 (G): CA 46.080 46.080 45.333 0.747 RESID 35 (G): H 8.530 8.530 7.824 0.706 RESID 36 (I): N 119.880 119.880 122.847 -2.967 RESID 36 (I): HA 4.445 4.445 4.419 0.026 RESID 36 (I): C 173.590 173.590 174.240 -0.650 RESID 36 (I): CA 57.750 57.750 58.061 -0.311 RESID 36 (I): CB 40.580 40.580 38.532 2.048 RESID 36 (I): H 6.150 6.150 7.480 -1.330 RESID 37 (P): HA 4.634 4.634 4.917 -0.283 RESID 37 (P): C 176.940 176.940 175.982 0.958 RESID 37 (P): CA 61.660 61.660 60.878 0.782 RESID 37 (P): CB 31.850 31.850 31.395 0.455 RESID 38 (P): HA 4.117 4.117 4.162 -0.045 RESID 38 (P): C 178.320 178.320 178.129 0.191 RESID 38 (P): CA 66.260 66.260 65.572 0.688 RESID 38 (P): CB 32.890 32.890 31.691 1.199 RESID 39 (D): N 113.380 113.380 116.045 -2.665 RESID 39 (D): HA 4.430 4.430 4.371 0.059 RESID 39 (D): C 177.090 177.090 177.648 -0.558 RESID 39 (D): CA 55.640 55.640 56.912 -1.272 RESID 39 (D): CB 39.540 39.540 39.319 0.221 RESID 39 (D): H 8.550 8.550 8.923 -0.373 RESID 40 (Q): N 116.780 116.780 117.941 -1.161 RESID 40 (Q): HA 4.464 4.464 4.276 0.188 RESID 40 (Q): C 175.380 175.380 175.758 -0.378 RESID 40 (Q): CA 55.640 55.640 56.697 -1.057 RESID 40 (Q): CB 30.140 30.140 29.546 0.594 RESID 40 (Q): H 7.820 7.820 7.895 -0.075 RESID 41 (Q): N 117.720 117.720 118.278 -0.558 RESID 41 (Q): HA 4.244 4.244 4.478 -0.234 RESID 41 (Q): C 176.300 176.300 175.488 0.812 RESID 41 (Q): CA 56.470 56.470 55.881 0.589 RESID 41 (Q): CB 31.650 31.650 30.424 1.226 RESID 41 (Q): H 7.480 7.480 7.255 0.225 RESID 42 (R): N 122.680 122.680 124.141 -1.461 RESID 42 (R): HA 4.500 4.500 4.666 -0.166 RESID 42 (R): C 174.050 174.050 173.807 0.243 RESID 42 (R): CA 55.050 55.050 54.475 0.575 RESID 42 (R): CB 31.750 31.750 33.900 -2.150 RESID 42 (R): H 8.530 8.530 8.504 0.026 RESID 43 (L): N 124.040 124.040 127.076 -3.036 RESID 43 (L): C 175.290 175.290 176.072 -0.782 RESID 43 (L): CA 52.980 52.980 53.779 -0.799 RESID 43 (L): CB 45.790 45.790 43.621 2.169 RESID 43 (L): H 8.820 8.820 8.703 0.117 RESID 44 (I): N 121.920 121.920 116.848 5.072 RESID 44 (I): HA 4.992 4.992 4.910 0.083 RESID 44 (I): C 176.060 176.060 173.652 2.408 RESID 44 (I): CA 58.980 58.980 59.318 -0.338 RESID 44 (I): CB 41.420 41.420 41.912 -0.492 RESID 44 (I): H 9.030 9.030 8.962 0.068 RESID 45 (F): N 125.390 125.390 126.387 -0.997 RESID 45 (F): HA 5.045 5.045 5.084 -0.039 RESID 45 (F): C 174.470 174.470 175.013 -0.543 RESID 45 (F): CA 57.020 57.020 56.246 0.774 RESID 45 (F): CB 43.760 43.760 42.445 1.315 RESID 45 (F): H 8.830 8.830 8.271 0.559 RESID 46 (A): N 132.200 132.200 130.174 2.026 RESID 46 (A): HA 3.690 3.690 3.678 0.012 RESID 46 (A): C 177.290 177.290 177.292 -0.002 RESID 46 (A): CA 52.540 52.540 52.159 0.381 RESID 46 (A): CB 16.570 16.570 15.937 0.633 RESID 46 (A): H 8.810 8.810 8.791 0.019 RESID 47 (G): N 102.340 102.340 104.026 -1.686 RESID 47 (G): C 173.810 173.810 174.133 -0.323 RESID 47 (G): CA 45.350 45.350 45.336 0.014 RESID 47 (G): H 8.130 8.130 8.502 -0.372 RESID 48 (K): N 121.570 121.570 120.267 1.303 RESID 48 (K): HA 4.622 4.622 4.541 0.081 RESID 48 (K): C 174.700 174.700 175.413 -0.713 RESID 48 (K): CA 54.550 54.550 54.639 -0.089 RESID 48 (K): CB 34.530 34.530 34.148 0.382 RESID 48 (K): H 7.980 7.980 7.953 0.027 RESID 49 (Q): N 122.410 122.410 126.277 -3.867 RESID 49 (Q): HA 4.560 4.560 4.149 0.411 RESID 49 (Q): C 175.670 175.670 175.746 -0.076 RESID 49 (Q): CA 55.740 55.740 55.735 0.005 RESID 49 (Q): CB 29.000 29.000 28.393 0.607 RESID 49 (Q): H 8.600 8.600 8.625 -0.025 RESID 50 (L): N 125.520 125.520 127.438 -1.918 RESID 50 (L): HA 4.090 4.090 4.241 -0.151 RESID 50 (L): C 176.660 176.660 177.382 -0.722 RESID 50 (L): CA 54.240 54.240 54.646 -0.406 RESID 50 (L): CB 41.570 41.570 41.809 -0.239 RESID 50 (L): H 8.530 8.530 8.102 0.428 RESID 51 (E): N 122.940 122.940 124.892 -1.952 RESID 51 (E): HA 4.488 4.488 4.412 0.076 RESID 51 (E): C 175.870 175.870 176.753 -0.883 RESID 51 (E): CA 55.960 55.960 56.050 -0.090 RESID 51 (E): CB 31.570 31.570 31.076 0.494 RESID 51 (E): H 8.400 8.400 8.637 -0.237 RESID 52 (D): N 120.030 120.030 128.020 -7.990 RESID 52 (D): HA 4.359 4.359 4.512 -0.153 RESID 52 (D): C 177.330 177.330 177.084 0.246 RESID 52 (D): CA 56.960 56.960 57.087 -0.126 RESID 52 (D): CB 40.850 40.850 40.743 0.107 RESID 52 (D): H 8.160 8.160 8.846 -0.686 RESID 53 (G): N 106.660 106.660 105.399 1.261 RESID 53 (G): C 174.870 174.870 174.129 0.741 RESID 53 (G): CA 45.170 45.170 44.785 0.385 RESID 53 (G): H 9.390 9.390 8.425 0.965 RESID 54 (R): N 119.050 119.050 121.151 -2.101 RESID 54 (R): HA 4.695 4.695 4.661 0.034 RESID 54 (R): C 175.350 175.350 175.233 0.117 RESID 54 (R): CA 54.390 54.390 54.785 -0.395 RESID 54 (R): CB 32.650 32.650 33.437 -0.787 RESID 54 (R): H 7.460 7.460 7.446 0.014 RESID 55 (T): N 108.400 108.400 111.491 -3.091 RESID 55 (T): HA 5.240 5.240 5.376 -0.136 RESID 55 (T): C 176.560 176.560 176.033 0.527 RESID 55 (T): CA 59.690 59.690 59.440 0.251 RESID 55 (T): CB 72.260 72.260 71.881 0.379 RESID 55 (T): H 8.730 8.730 9.110 -0.380 RESID 56 (L): N 117.920 117.920 121.184 -3.264 RESID 56 (L): HA 4.060 4.060 4.119 -0.059 RESID 56 (L): C 180.810 180.810 178.915 1.895 RESID 56 (L): CA 58.710 58.710 58.320 0.390 RESID 56 (L): CB 40.370 40.370 41.639 -1.269 RESID 56 (L): H 8.140 8.140 8.370 -0.230 RESID 57 (S): N 113.330 113.330 114.552 -1.222 RESID 57 (S): HA 4.370 4.370 4.143 0.227 RESID 57 (S): C 178.310 178.310 176.998 1.312 RESID 57 (S): CA 61.080 61.080 61.341 -0.261 RESID 57 (S): CB 62.530 62.530 62.670 -0.140 RESID 57 (S): H 8.470 8.470 8.365 0.105 RESID 58 (D): N 124.190 124.190 123.657 0.533 RESID 58 (D): HA 4.296 4.296 4.286 0.010 RESID 58 (D): C 177.400 177.400 177.129 0.271 RESID 58 (D): CA 57.180 57.180 56.657 0.522 RESID 58 (D): CB 40.100 40.100 40.326 -0.226 RESID 58 (D): H 7.930 7.930 7.815 0.115 RESID 59 (Y): N 115.510 115.510 115.393 0.117 RESID 59 (Y): HA 4.670 4.670 4.554 0.116 RESID 59 (Y): C 174.700 174.700 175.145 -0.445 RESID 59 (Y): CA 58.250 58.250 56.790 1.460 RESID 59 (Y): CB 40.070 40.070 38.097 1.973 RESID 59 (Y): H 7.250 7.250 7.094 0.156 RESID 60 (N): N 115.900 115.900 117.662 -1.762 RESID 60 (N): HA 4.355 4.355 4.370 -0.015 RESID 60 (N): C 174.340 174.340 174.378 -0.038 RESID 60 (N): CA 54.120 54.120 54.464 -0.344 RESID 60 (N): CB 37.410 37.410 37.503 -0.093 RESID 60 (N): H 8.150 8.150 7.557 0.593 RESID 61 (I): N 118.600 118.600 120.041 -1.441 RESID 61 (I): HA 3.393 3.393 3.923 -0.530 RESID 61 (I): C 174.610 174.610 175.236 -0.626 RESID 61 (I): CA 62.420 62.420 60.375 2.045 RESID 61 (I): CB 36.740 36.740 36.858 -0.118 RESID 61 (I): H 7.250 7.250 7.780 -0.530 RESID 62 (Q): N 124.740 124.740 126.641 -1.901 RESID 62 (Q): HA 4.506 4.506 4.673 -0.167 RESID 62 (Q): C 175.970 175.970 175.964 0.006 RESID 62 (Q): CA 53.660 53.660 53.175 0.485 RESID 62 (Q): CB 31.650 31.650 31.201 0.449 RESID 62 (Q): H 7.610 7.610 8.140 -0.530 RESID 63 (K): N 120.300 120.300 120.204 0.096 RESID 63 (K): HA 4.001 4.001 4.147 -0.146 RESID 63 (K): C 175.810 175.810 176.920 -1.110 RESID 63 (K): CA 57.790 57.790 57.300 0.490 RESID 63 (K): CB 32.650 32.650 32.280 0.370 RESID 63 (K): H 8.490 8.490 8.610 -0.120 RESID 64 (E): N 113.950 113.950 117.631 -3.681 RESID 64 (E): HA 3.465 3.465 2.903 0.562 RESID 64 (E): C 175.250 175.250 175.740 -0.490 RESID 64 (E): CA 57.890 57.890 57.673 0.217 RESID 64 (E): CB 25.900 25.900 28.866 -2.966 RESID 64 (E): H 9.280 9.280 8.469 0.811 RESID 65 (S): N 114.730 114.730 115.564 -0.834 RESID 65 (S): HA 4.640 4.640 4.432 0.208 RESID 65 (S): C 172.160 172.160 173.455 -1.295 RESID 65 (S): CA 60.890 60.890 59.959 0.931 RESID 65 (S): CB 64.910 64.910 64.415 0.495 RESID 65 (S): H 7.670 7.670 7.262 0.408 RESID 66 (T): N 117.110 117.110 120.350 -3.240 RESID 66 (T): HA 5.270 5.270 5.020 0.250 RESID 66 (T): C 173.950 173.950 174.261 -0.311 RESID 66 (T): CA 62.340 62.340 62.077 0.263 RESID 66 (T): CB 70.080 70.080 70.388 -0.307 RESID 66 (T): H 8.730 8.730 8.613 0.117 RESID 67 (L): N 127.110 127.110 127.008 0.102 RESID 67 (L): HA 5.060 5.060 4.967 0.093 RESID 67 (L): C 175.770 175.770 175.550 0.220 RESID 67 (L): CA 53.900 53.900 54.203 -0.303 RESID 67 (L): CB 44.260 44.260 45.293 -1.033 RESID 67 (L): H 9.410 9.410 9.201 0.209 RESID 68 (H): N 118.380 118.380 119.758 -1.378 RESID 68 (H): HA 5.240 5.240 5.531 -0.291 RESID 68 (H): C 173.150 173.150 174.730 -1.580 RESID 68 (H): CA 55.000 55.000 55.223 -0.223 RESID 68 (H): CB 30.530 30.530 31.154 -0.624 RESID 68 (H): H 9.230 9.230 9.502 -0.272 RESID 69 (L): N 124.460 124.460 126.315 -1.855 RESID 69 (L): HA 5.190 5.190 5.160 0.030 RESID 69 (L): C 175.270 175.270 174.807 0.463 RESID 69 (L): CA 53.890 53.890 54.109 -0.219 RESID 69 (L): CB 44.380 44.380 44.047 0.333 RESID 69 (L): H 8.340 8.340 8.893 -0.553 RESID 70 (V): N 126.940 126.940 126.162 0.778 RESID 70 (V): HA 4.350 4.350 4.358 -0.008 RESID 70 (V): C 174.000 174.000 174.837 -0.837 RESID 70 (V): CA 60.800 60.800 60.618 0.182 RESID 70 (V): CB 34.910 34.910 34.881 0.029 RESID 70 (V): H 9.200 9.200 9.049 0.151 RESID 71 (L): N 123.130 123.130 126.630 -3.500 RESID 71 (L): HA 5.060 5.060 4.798 0.262 RESID 71 (L): C 177.830 177.830 177.274 0.556 RESID 71 (L): CA 53.940 53.940 55.267 -1.327 RESID 71 (L): CB 42.850 42.850 42.411 0.439 RESID 71 (L): H 8.120 8.120 8.528 -0.408 RESID 72 (R): N 123.490 123.490 124.839 -1.349 RESID 72 (R): HA 4.301 4.301 4.449 -0.148 RESID 72 (R): C 175.350 175.350 175.180 0.170 RESID 72 (R): CA 55.610 55.610 55.647 -0.037 RESID 72 (R): CB 31.350 31.350 30.607 0.743 RESID 72 (R): H 8.580 8.580 8.794 -0.214 N HA C CA CB H RESID 3 (I): -1.864 -0.134 -1.635 0.358 0.441 -0.105 RESID 4 (F): -1.018 0.048 -0.058 0.476 0.320 -0.279 RESID 5 (V): -2.587 -0.163 0.095 -0.662 0.265 0.179 RESID 6 (K): -2.266 0.206 0.932 0.911 0.205 -0.255 RESID 7 (T): -3.437 0.056 0.146 -0.049 0.269 -0.100 RESID 8 (L): -0.787 0.260 1.234 -0.216 0.629 0.515 RESID 9 (T): -1.450 0.110 -0.118 -0.341 0.327 0.093 RESID 10 (G): -2.610 ----- 0.249 0.284 ----- 0.010 RESID 11 (K): 0.123 -0.033 0.573 -0.161 -0.469 -0.825 RESID 12 (T): 0.918 0.043 0.303 0.584 -0.313 0.381 RESID 13 (I): 0.599 0.156 0.304 -0.155 -0.638 0.663 RESID 14 (T): -0.591 -0.365 0.221 0.080 -0.367 0.137 RESID 15 (L): 0.157 -0.017 -0.296 -1.028 1.533 0.491 RESID 16 (E): -2.498 -0.029 -0.300 -0.599 0.104 -0.552 RESID 17 (V): -3.036 -0.264 -0.932 -0.176 0.459 -0.219 RESID 18 (E): -2.815 0.163 0.448 -0.140 -0.638 0.462 RESID 19 (P): ----- -0.187 -1.597 0.234 0.015 ----- RESID 20 (S): -5.662 0.090 0.266 -0.975 0.774 -1.224 RESID 21 (D): -0.968 0.021 0.120 0.491 -0.824 0.414 RESID 22 (T): -5.706 0.108 0.125 -1.024 0.808 -0.916 RESID 23 (I): -0.921 -0.057 1.012 -1.124 -1.685 -0.162 RESID 24 (E): -0.051 -0.062 0.008 0.393 -0.891 1.463 RESID 25 (N): 2.214 0.057 0.419 -0.063 -0.067 0.220 RESID 26 (V): 0.123 -0.160 0.380 0.427 -0.530 -0.311 RESID 27 (K): -1.204 0.409 1.617 -0.639 1.409 0.265 RESID 28 (A): 2.706 -0.046 1.041 0.804 -0.741 0.105 RESID 29 (K): -0.076 0.226 1.278 0.182 1.013 0.182 RESID 30 (I): 0.719 -0.110 0.803 0.975 -0.837 0.126 RESID 31 (Q): 2.317 -0.228 1.208 0.858 -0.950 0.653 RESID 32 (D): 2.555 -0.152 -0.672 1.430 -0.319 0.220 RESID 33 (K): -4.553 0.020 -0.183 0.173 0.938 -0.163 RESID 34 (E): -1.929 0.232 0.633 -0.662 1.852 0.602 RESID 35 (G): 1.287 ----- -0.765 0.747 ----- 0.706 RESID 36 (I): -2.967 0.026 -0.650 -0.311 2.048 -1.330 RESID 37 (P): ----- -0.283 0.958 0.782 0.455 ----- RESID 38 (P): ----- -0.045 0.191 0.688 1.199 ----- RESID 39 (D): -2.665 0.059 -0.558 -1.272 0.221 -0.373 RESID 40 (Q): -1.161 0.188 -0.378 -1.057 0.594 -0.075 RESID 41 (Q): -0.558 -0.234 0.812 0.589 1.226 0.225 RESID 42 (R): -1.461 -0.166 0.243 0.575 -2.150 0.026 RESID 43 (L): -3.036 ----- -0.782 -0.799 2.169 0.117 RESID 44 (I): 5.072 0.083 2.408 -0.338 -0.492 0.068 RESID 45 (F): -0.997 -0.039 -0.543 0.774 1.315 0.559 RESID 46 (A): 2.026 0.012 -0.002 0.381 0.633 0.019 RESID 47 (G): -1.686 ----- -0.323 0.014 ----- -0.372 RESID 48 (K): 1.303 0.081 -0.713 -0.089 0.382 0.027 RESID 49 (Q): -3.867 0.411 -0.076 0.005 0.607 -0.025 RESID 50 (L): -1.918 -0.151 -0.722 -0.406 -0.239 0.428 RESID 51 (E): -1.952 0.076 -0.883 -0.090 0.494 -0.237 RESID 52 (D): -7.990 -0.153 0.246 -0.126 0.107 -0.686 RESID 53 (G): 1.261 ----- 0.741 0.385 ----- 0.965 RESID 54 (R): -2.101 0.034 0.117 -0.395 -0.787 0.014 RESID 55 (T): -3.091 -0.136 0.527 0.251 0.379 -0.380 RESID 56 (L): -3.264 -0.059 1.895 0.390 -1.269 -0.230 RESID 57 (S): -1.222 0.227 1.312 -0.261 -0.140 0.105 RESID 58 (D): 0.533 0.010 0.271 0.522 -0.226 0.115 RESID 59 (Y): 0.117 0.116 -0.445 1.460 1.973 0.156 RESID 60 (N): -1.762 -0.015 -0.038 -0.344 -0.093 0.593 RESID 61 (I): -1.441 -0.530 -0.626 2.045 -0.118 -0.530 RESID 62 (Q): -1.901 -0.167 0.006 0.485 0.449 -0.530 RESID 63 (K): 0.096 -0.146 -1.110 0.490 0.370 -0.120 RESID 64 (E): -3.681 0.562 -0.490 0.217 -2.966 0.811 RESID 65 (S): -0.834 0.208 -1.295 0.931 0.495 0.408 RESID 66 (T): -3.240 0.250 -0.311 0.263 -0.307 0.117 RESID 67 (L): 0.102 0.093 0.220 -0.303 -1.033 0.209 RESID 68 (H): -1.378 -0.291 -1.580 -0.223 -0.624 -0.272 RESID 69 (L): -1.855 0.030 0.463 -0.219 0.333 -0.553 RESID 70 (V): 0.778 -0.008 -0.837 0.182 0.029 0.151 RESID 71 (L): -3.500 0.262 0.556 -1.327 0.439 -0.408 RESID 72 (R): -1.349 -0.148 0.170 -0.037 0.743 -0.214 DATA CS_STAT_INFO N RMS: 2.486 ppm Count: 68 Average Difference: 1.166 +/- 2.212 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 74 Average Difference: -0.037 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.801 ppm Count: 71 Average Difference: -0.090 +/- 0.802 ppm DATA CS_STAT_INFO CA RMS: 0.659 ppm Count: 71 Average Difference: -0.082 +/- 0.659 ppm DATA CS_STAT_INFO CB RMS: 0.937 ppm Count: 67 Average Difference: -0.129 +/- 0.935 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 68 Average Difference: -0.030 +/- 0.486 ppm ############################################################################ For conformer 257: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.546 0.674 RESID 2 (Q): HA 5.249 5.249 5.264 -0.015 RESID 2 (Q): C 175.920 175.920 174.959 0.961 RESID 2 (Q): CA 55.080 55.080 54.765 0.315 RESID 2 (Q): CB 30.760 30.760 31.082 -0.322 RESID 2 (Q): H 8.900 8.900 8.443 0.457 RESID 3 (I): N 115.340 115.340 117.217 -1.877 RESID 3 (I): HA 4.213 4.213 4.743 -0.530 RESID 3 (I): C 172.450 172.450 173.292 -0.842 RESID 3 (I): CA 59.570 59.570 59.384 0.186 RESID 3 (I): CB 42.210 42.210 42.120 0.090 RESID 3 (I): H 8.320 8.320 8.599 -0.279 RESID 4 (F): N 118.110 118.110 118.919 -0.809 RESID 4 (F): HA 5.630 5.630 5.563 0.067 RESID 4 (F): C 175.320 175.320 175.500 -0.180 RESID 4 (F): CA 55.210 55.210 55.820 -0.610 RESID 4 (F): CB 41.480 41.480 41.947 -0.466 RESID 4 (F): H 8.610 8.610 8.949 -0.339 RESID 5 (V): N 121.000 121.000 122.030 -1.030 RESID 5 (V): HA 4.725 4.725 4.707 0.018 RESID 5 (V): C 174.870 174.870 174.724 0.146 RESID 5 (V): CA 60.620 60.620 61.555 -0.935 RESID 5 (V): CB 34.230 34.230 33.751 0.479 RESID 5 (V): H 9.300 9.300 9.072 0.228 RESID 6 (K): N 127.520 127.520 128.518 -0.998 RESID 6 (K): HA 5.367 5.367 5.323 0.044 RESID 6 (K): C 177.140 177.140 175.947 1.193 RESID 6 (K): CA 54.520 54.520 54.190 0.330 RESID 6 (K): CB 35.050 35.050 36.269 -1.219 RESID 6 (K): H 8.820 8.820 9.213 -0.393 RESID 7 (T): N 115.400 115.400 117.444 -2.044 RESID 7 (T): HA 4.970 4.970 4.613 0.357 RESID 7 (T): C 176.910 176.910 176.204 0.706 RESID 7 (T): CA 60.470 60.470 60.721 -0.251 RESID 7 (T): CB 70.630 70.630 70.449 0.181 RESID 7 (T): H 8.730 8.730 8.889 -0.159 RESID 8 (L): N 121.330 121.330 122.436 -1.106 RESID 8 (L): HA 4.310 4.310 4.197 0.113 RESID 8 (L): C 178.800 178.800 177.247 1.553 RESID 8 (L): CA 57.580 57.580 57.818 -0.238 RESID 8 (L): CB 41.970 41.970 41.980 -0.010 RESID 8 (L): H 9.100 9.100 8.563 0.537 RESID 9 (T): N 105.590 105.590 110.013 -4.423 RESID 9 (T): HA 4.428 4.428 4.336 0.092 RESID 9 (T): C 175.520 175.520 175.412 0.108 RESID 9 (T): CA 61.400 61.400 61.496 -0.096 RESID 9 (T): CB 69.140 69.140 69.114 0.026 RESID 9 (T): H 7.630 7.630 7.563 0.067 RESID 10 (G): N 108.890 108.890 110.556 -1.666 RESID 10 (G): C 174.070 174.070 173.762 0.308 RESID 10 (G): CA 45.460 45.460 45.012 0.448 RESID 10 (G): H 7.810 7.810 7.794 0.016 RESID 11 (K): N 121.600 121.600 121.459 0.141 RESID 11 (K): HA 4.361 4.361 4.424 -0.063 RESID 11 (K): C 175.940 175.940 175.725 0.215 RESID 11 (K): CA 56.280 56.280 56.188 0.091 RESID 11 (K): CB 33.200 33.200 33.520 -0.320 RESID 11 (K): H 7.280 7.280 7.921 -0.641 RESID 12 (T): N 120.440 120.440 122.195 -1.755 RESID 12 (T): HA 5.046 5.046 4.629 0.417 RESID 12 (T): C 174.320 174.320 173.995 0.325 RESID 12 (T): CA 62.390 62.390 62.188 0.202 RESID 12 (T): CB 69.910 69.910 69.504 0.406 RESID 12 (T): H 8.650 8.650 8.398 0.252 RESID 13 (I): N 127.110 127.110 127.388 -0.278 RESID 13 (I): HA 4.544 4.544 4.490 0.054 RESID 13 (I): C 175.220 175.220 175.295 -0.075 RESID 13 (I): CA 59.980 59.980 58.876 1.105 RESID 13 (I): CB 40.950 40.950 39.988 0.962 RESID 13 (I): H 9.450 9.450 9.038 0.412 RESID 14 (T): N 121.520 121.520 122.545 -1.025 RESID 14 (T): HA 4.964 4.964 4.653 0.311 RESID 14 (T): C 173.790 173.790 173.676 0.114 RESID 14 (T): CA 61.940 61.940 62.184 -0.244 RESID 14 (T): CB 69.650 69.650 69.863 -0.213 RESID 14 (T): H 8.710 8.710 8.514 0.196 RESID 15 (L): N 124.800 124.800 127.954 -3.154 RESID 15 (L): HA 4.780 4.780 4.708 0.072 RESID 15 (L): C 174.670 174.670 174.652 0.018 RESID 15 (L): CA 52.830 52.830 53.798 -0.968 RESID 15 (L): CB 47.070 47.070 46.185 0.885 RESID 15 (L): H 8.710 8.710 8.855 -0.145 RESID 16 (E): N 122.160 122.160 123.338 -1.178 RESID 16 (E): HA 4.917 4.917 5.340 -0.423 RESID 16 (E): C 175.860 175.860 175.320 0.540 RESID 16 (E): CA 54.820 54.820 54.918 -0.098 RESID 16 (E): CB 29.450 29.450 31.727 -2.277 RESID 16 (E): H 8.140 8.140 8.577 -0.437 RESID 17 (V): N 117.210 117.210 119.160 -1.950 RESID 17 (V): HA 4.714 4.714 4.945 -0.231 RESID 17 (V): C 174.160 174.160 174.316 -0.156 RESID 17 (V): CA 58.430 58.430 58.959 -0.529 RESID 17 (V): CB 36.400 36.400 35.573 0.827 RESID 17 (V): H 8.900 8.900 8.853 0.047 RESID 18 (E): N 118.990 118.990 119.994 -1.004 RESID 18 (E): HA 5.079 5.079 4.880 0.199 RESID 18 (E): C 176.160 176.160 175.268 0.892 RESID 18 (E): CA 52.720 52.720 52.627 0.093 RESID 18 (E): CB 30.310 30.310 30.761 -0.451 RESID 18 (E): H 8.640 8.640 9.168 -0.528 RESID 19 (P): HA 4.141 4.141 4.274 -0.133 RESID 19 (P): C 175.310 175.310 177.831 -2.521 RESID 19 (P): CA 65.470 65.470 65.482 -0.012 RESID 19 (P): CB 31.950 31.950 32.044 -0.094 RESID 20 (S): N 103.400 103.400 109.974 -6.574 RESID 20 (S): HA 4.370 4.370 4.330 0.040 RESID 20 (S): C 174.660 174.660 173.873 0.787 RESID 20 (S): CA 57.400 57.400 58.632 -1.232 RESID 20 (S): CB 63.370 63.370 63.352 0.018 RESID 20 (S): H 7.040 7.040 7.933 -0.893 RESID 21 (D): N 123.480 123.480 122.405 1.075 RESID 21 (D): HA 4.695 4.695 4.844 -0.149 RESID 21 (D): C 176.360 176.360 175.679 0.681 RESID 21 (D): CA 55.700 55.700 54.347 1.353 RESID 21 (D): CB 40.800 40.800 41.839 -1.039 RESID 21 (D): H 8.030 8.030 7.836 0.194 RESID 22 (T): N 108.800 108.800 112.987 -4.187 RESID 22 (T): HA 4.920 4.920 4.705 0.215 RESID 22 (T): C 176.750 176.750 176.012 0.738 RESID 22 (T): CA 59.690 59.690 61.322 -1.632 RESID 22 (T): CB 71.200 71.200 70.742 0.458 RESID 22 (T): H 7.900 7.900 8.355 -0.455 RESID 23 (I): N 121.190 121.190 122.680 -1.490 RESID 23 (I): HA 3.657 3.657 3.742 -0.085 RESID 23 (I): C 179.040 179.040 177.621 1.419 RESID 23 (I): CA 62.260 62.260 61.682 0.578 RESID 23 (I): CB 34.350 34.350 35.887 -1.537 RESID 23 (I): H 8.560 8.560 8.725 -0.165 RESID 24 (E): N 120.830 120.830 121.017 -0.187 RESID 24 (E): HA 3.917 3.917 3.853 0.064 RESID 24 (E): C 178.640 178.640 178.319 0.321 RESID 24 (E): CA 60.220 60.220 60.171 0.049 RESID 24 (E): CB 28.280 28.280 29.414 -1.134 RESID 24 (E): H 9.760 9.760 8.455 1.305 RESID 25 (N): N 120.570 120.570 117.804 2.766 RESID 25 (N): HA 4.525 4.525 4.479 0.046 RESID 25 (N): C 178.380 178.380 177.837 0.543 RESID 25 (N): CA 56.060 56.060 56.022 0.038 RESID 25 (N): CB 38.450 38.450 38.556 -0.106 RESID 25 (N): H 7.920 7.920 7.539 0.381 RESID 26 (V): N 121.710 121.710 120.889 0.821 RESID 26 (V): HA 3.397 3.397 3.551 -0.154 RESID 26 (V): C 177.950 177.950 177.676 0.274 RESID 26 (V): CA 67.660 67.660 66.703 0.957 RESID 26 (V): CB 30.840 30.840 31.726 -0.886 RESID 26 (V): H 8.070 8.070 7.691 0.379 RESID 27 (K): N 118.860 118.860 119.553 -0.693 RESID 27 (K): HA 4.580 4.580 4.303 0.277 RESID 27 (K): C 180.550 180.550 179.135 1.415 RESID 27 (K): CA 59.250 59.250 59.242 0.008 RESID 27 (K): CB 33.730 33.730 32.468 1.262 RESID 27 (K): H 8.560 8.560 8.227 0.333 RESID 28 (A): N 123.440 123.440 122.642 0.798 RESID 28 (A): HA 4.160 4.160 4.195 -0.035 RESID 28 (A): C 180.300 180.300 179.288 1.012 RESID 28 (A): CA 55.370 55.370 54.818 0.552 RESID 28 (A): CB 17.710 17.710 18.456 -0.746 RESID 28 (A): H 8.060 8.060 8.526 -0.466 RESID 29 (K): N 119.940 119.940 119.184 0.756 RESID 29 (K): HA 4.207 4.207 4.090 0.117 RESID 29 (K): C 180.320 180.320 179.133 1.187 RESID 29 (K): CA 59.650 59.650 59.198 0.452 RESID 29 (K): CB 33.290 33.290 32.407 0.883 RESID 29 (K): H 7.850 7.850 7.674 0.176 RESID 30 (I): N 121.080 121.080 120.144 0.936 RESID 30 (I): HA 3.507 3.507 3.827 -0.320 RESID 30 (I): C 178.310 178.310 177.294 1.016 RESID 30 (I): CA 66.150 66.150 63.234 2.916 RESID 30 (I): CB 36.800 36.800 37.109 -0.309 RESID 30 (I): H 8.280 8.280 8.057 0.223 RESID 31 (Q): N 123.490 123.490 120.855 2.635 RESID 31 (Q): HA 3.829 3.829 3.977 -0.148 RESID 31 (Q): C 178.890 178.890 178.565 0.325 RESID 31 (Q): CA 60.000 60.000 59.107 0.893 RESID 31 (Q): CB 27.720 27.720 28.450 -0.730 RESID 31 (Q): H 8.580 8.580 8.115 0.465 RESID 32 (D): N 119.360 119.360 120.396 -1.036 RESID 32 (D): HA 4.354 4.354 4.376 -0.022 RESID 32 (D): C 177.250 177.250 177.710 -0.460 RESID 32 (D): CA 57.190 57.190 56.965 0.225 RESID 32 (D): CB 40.580 40.580 40.835 -0.255 RESID 32 (D): H 8.010 8.010 7.977 0.033 RESID 33 (K): N 115.130 115.130 116.542 -1.412 RESID 33 (K): HA 4.337 4.337 4.301 0.036 RESID 33 (K): C 177.870 177.870 177.992 -0.122 RESID 33 (K): CA 58.050 58.050 58.418 -0.368 RESID 33 (K): CB 34.170 34.170 33.515 0.655 RESID 33 (K): H 7.430 7.430 7.311 0.119 RESID 34 (E): N 113.870 113.870 114.797 -0.927 RESID 34 (E): HA 4.625 4.625 4.452 0.173 RESID 34 (E): C 177.840 177.840 177.203 0.637 RESID 34 (E): CA 55.170 55.170 55.794 -0.624 RESID 34 (E): CB 32.660 32.660 31.295 1.365 RESID 34 (E): H 8.740 8.740 8.338 0.402 RESID 35 (G): N 108.650 108.650 109.486 -0.836 RESID 35 (G): C 173.960 173.960 174.230 -0.270 RESID 35 (G): CA 46.080 46.080 45.880 0.200 RESID 35 (G): H 8.530 8.530 7.915 0.615 RESID 36 (I): N 119.880 119.880 121.567 -1.687 RESID 36 (I): HA 4.445 4.445 4.383 0.062 RESID 36 (I): C 173.590 173.590 174.488 -0.898 RESID 36 (I): CA 57.750 57.750 57.794 -0.044 RESID 36 (I): CB 40.580 40.580 38.857 1.723 RESID 36 (I): H 6.150 6.150 7.720 -1.570 RESID 37 (P): HA 4.634 4.634 4.658 -0.024 RESID 37 (P): C 176.940 176.940 176.001 0.939 RESID 37 (P): CA 61.660 61.660 61.223 0.437 RESID 37 (P): CB 31.850 31.850 30.952 0.898 RESID 38 (P): HA 4.117 4.117 4.143 -0.026 RESID 38 (P): C 178.320 178.320 178.738 -0.418 RESID 38 (P): CA 66.260 66.260 65.802 0.458 RESID 38 (P): CB 32.890 32.890 31.816 1.074 RESID 39 (D): N 113.380 113.380 116.109 -2.729 RESID 39 (D): HA 4.430 4.430 4.360 0.070 RESID 39 (D): C 177.090 177.090 177.389 -0.299 RESID 39 (D): CA 55.640 55.640 56.754 -1.114 RESID 39 (D): CB 39.540 39.540 40.331 -0.791 RESID 39 (D): H 8.550 8.550 8.605 -0.055 RESID 40 (Q): N 116.780 116.780 115.351 1.429 RESID 40 (Q): HA 4.464 4.464 4.440 0.024 RESID 40 (Q): C 175.380 175.380 176.072 -0.692 RESID 40 (Q): CA 55.640 55.640 55.077 0.563 RESID 40 (Q): CB 30.140 30.140 29.310 0.830 RESID 40 (Q): H 7.820 7.820 7.877 -0.057 RESID 41 (Q): N 117.720 117.720 120.356 -2.636 RESID 41 (Q): HA 4.244 4.244 4.466 -0.222 RESID 41 (Q): C 176.300 176.300 174.784 1.516 RESID 41 (Q): CA 56.470 56.470 56.047 0.423 RESID 41 (Q): CB 31.650 31.650 29.711 1.939 RESID 41 (Q): H 7.480 7.480 7.504 -0.024 RESID 42 (R): N 122.680 122.680 126.062 -3.382 RESID 42 (R): HA 4.500 4.500 4.643 -0.143 RESID 42 (R): C 174.050 174.050 173.840 0.210 RESID 42 (R): CA 55.050 55.050 55.102 -0.052 RESID 42 (R): CB 31.750 31.750 32.722 -0.972 RESID 42 (R): H 8.530 8.530 8.752 -0.222 RESID 43 (L): N 124.040 124.040 127.819 -3.779 RESID 43 (L): C 175.290 175.290 175.787 -0.497 RESID 43 (L): CA 52.980 52.980 53.297 -0.318 RESID 43 (L): CB 45.790 45.790 44.270 1.520 RESID 43 (L): H 8.820 8.820 8.838 -0.018 RESID 44 (I): N 121.920 121.920 117.504 4.416 RESID 44 (I): HA 4.992 4.992 5.317 -0.325 RESID 44 (I): C 176.060 176.060 173.712 2.348 RESID 44 (I): CA 58.980 58.980 59.193 -0.213 RESID 44 (I): CB 41.420 41.420 42.427 -1.007 RESID 44 (I): H 9.030 9.030 8.823 0.207 RESID 45 (F): N 125.390 125.390 126.037 -0.647 RESID 45 (F): HA 5.045 5.045 4.869 0.176 RESID 45 (F): C 174.470 174.470 174.414 0.056 RESID 45 (F): CA 57.020 57.020 58.067 -1.047 RESID 45 (F): CB 43.760 43.760 42.903 0.857 RESID 45 (F): H 8.830 8.830 8.561 0.269 RESID 46 (A): N 132.200 132.200 128.193 4.007 RESID 46 (A): HA 3.690 3.690 3.568 0.122 RESID 46 (A): C 177.290 177.290 177.949 -0.659 RESID 46 (A): CA 52.540 52.540 52.775 -0.235 RESID 46 (A): CB 16.570 16.570 16.979 -0.409 RESID 46 (A): H 8.810 8.810 8.414 0.396 RESID 47 (G): N 102.340 102.340 104.120 -1.780 RESID 47 (G): C 173.810 173.810 174.255 -0.445 RESID 47 (G): CA 45.350 45.350 44.803 0.547 RESID 47 (G): H 8.130 8.130 8.309 -0.179 RESID 48 (K): N 121.570 121.570 121.834 -0.264 RESID 48 (K): HA 4.622 4.622 4.615 0.007 RESID 48 (K): C 174.700 174.700 175.430 -0.730 RESID 48 (K): CA 54.550 54.550 55.144 -0.594 RESID 48 (K): CB 34.530 34.530 34.171 0.359 RESID 48 (K): H 7.980 7.980 7.645 0.335 RESID 49 (Q): N 122.410 122.410 123.066 -0.656 RESID 49 (Q): HA 4.560 4.560 4.644 -0.084 RESID 49 (Q): C 175.670 175.670 175.253 0.417 RESID 49 (Q): CA 55.740 55.740 55.469 0.271 RESID 49 (Q): CB 29.000 29.000 29.947 -0.947 RESID 49 (Q): H 8.600 8.600 8.508 0.092 RESID 50 (L): N 125.520 125.520 122.511 3.009 RESID 50 (L): HA 4.090 4.090 4.381 -0.291 RESID 50 (L): C 176.660 176.660 175.804 0.856 RESID 50 (L): CA 54.240 54.240 53.729 0.511 RESID 50 (L): CB 41.570 41.570 42.448 -0.878 RESID 50 (L): H 8.530 8.530 8.522 0.008 RESID 51 (E): N 122.940 122.940 123.004 -0.064 RESID 51 (E): HA 4.488 4.488 4.563 -0.075 RESID 51 (E): C 175.870 175.870 176.878 -1.008 RESID 51 (E): CA 55.960 55.960 55.226 0.734 RESID 51 (E): CB 31.570 31.570 31.840 -0.270 RESID 51 (E): H 8.400 8.400 8.435 -0.035 RESID 52 (D): N 120.030 120.030 125.160 -5.130 RESID 52 (D): HA 4.359 4.359 4.391 -0.032 RESID 52 (D): C 177.330 177.330 178.246 -0.916 RESID 52 (D): CA 56.960 56.960 58.112 -1.153 RESID 52 (D): CB 40.850 40.850 40.565 0.285 RESID 52 (D): H 8.160 8.160 8.871 -0.711 RESID 53 (G): N 106.660 106.660 105.079 1.581 RESID 53 (G): C 174.870 174.870 174.189 0.681 RESID 53 (G): CA 45.170 45.170 44.982 0.188 RESID 53 (G): H 9.390 9.390 8.464 0.926 RESID 54 (R): N 119.050 119.050 119.526 -0.476 RESID 54 (R): HA 4.695 4.695 4.855 -0.160 RESID 54 (R): C 175.350 175.350 175.247 0.103 RESID 54 (R): CA 54.390 54.390 53.794 0.597 RESID 54 (R): CB 32.650 32.650 33.625 -0.975 RESID 54 (R): H 7.460 7.460 7.654 -0.194 RESID 55 (T): N 108.400 108.400 113.016 -4.616 RESID 55 (T): HA 5.240 5.240 4.911 0.329 RESID 55 (T): C 176.560 176.560 176.580 -0.020 RESID 55 (T): CA 59.690 59.690 60.511 -0.821 RESID 55 (T): CB 72.260 72.260 70.724 1.536 RESID 55 (T): H 8.730 8.730 8.378 0.352 RESID 56 (L): N 117.920 117.920 122.430 -4.510 RESID 56 (L): HA 4.060 4.060 4.110 -0.050 RESID 56 (L): C 180.810 180.810 178.816 1.994 RESID 56 (L): CA 58.710 58.710 58.351 0.359 RESID 56 (L): CB 40.370 40.370 41.347 -0.977 RESID 56 (L): H 8.140 8.140 9.204 -1.064 RESID 57 (S): N 113.330 113.330 113.547 -0.217 RESID 57 (S): HA 4.370 4.370 4.219 0.151 RESID 57 (S): C 178.310 178.310 176.908 1.402 RESID 57 (S): CA 61.080 61.080 61.219 -0.139 RESID 57 (S): CB 62.530 62.530 62.641 -0.111 RESID 57 (S): H 8.470 8.470 8.583 -0.113 RESID 58 (D): N 124.190 124.190 122.620 1.570 RESID 58 (D): HA 4.296 4.296 4.389 -0.093 RESID 58 (D): C 177.400 177.400 176.784 0.616 RESID 58 (D): CA 57.180 57.180 55.811 1.369 RESID 58 (D): CB 40.100 40.100 40.382 -0.282 RESID 58 (D): H 7.930 7.930 7.798 0.132 RESID 59 (Y): N 115.510 115.510 116.008 -0.498 RESID 59 (Y): HA 4.670 4.670 4.606 0.064 RESID 59 (Y): C 174.700 174.700 174.948 -0.248 RESID 59 (Y): CA 58.250 58.250 57.808 0.442 RESID 59 (Y): CB 40.070 40.070 38.657 1.413 RESID 59 (Y): H 7.250 7.250 7.359 -0.109 RESID 60 (N): N 115.900 115.900 114.989 0.911 RESID 60 (N): HA 4.355 4.355 4.371 -0.016 RESID 60 (N): C 174.340 174.340 174.499 -0.159 RESID 60 (N): CA 54.120 54.120 54.658 -0.538 RESID 60 (N): CB 37.410 37.410 36.763 0.647 RESID 60 (N): H 8.150 8.150 7.793 0.357 RESID 61 (I): N 118.600 118.600 120.060 -1.460 RESID 61 (I): HA 3.393 3.393 3.865 -0.472 RESID 61 (I): C 174.610 174.610 175.294 -0.684 RESID 61 (I): CA 62.420 62.420 61.981 0.439 RESID 61 (I): CB 36.740 36.740 37.923 -1.183 RESID 61 (I): H 7.250 7.250 7.901 -0.651 RESID 62 (Q): N 124.740 124.740 126.925 -2.185 RESID 62 (Q): HA 4.506 4.506 4.806 -0.300 RESID 62 (Q): C 175.970 175.970 175.187 0.783 RESID 62 (Q): CA 53.660 53.660 53.573 0.087 RESID 62 (Q): CB 31.650 31.650 31.317 0.333 RESID 62 (Q): H 7.610 7.610 8.009 -0.399 RESID 63 (K): N 120.300 120.300 120.346 -0.046 RESID 63 (K): HA 4.001 4.001 4.105 -0.104 RESID 63 (K): C 175.810 175.810 176.625 -0.815 RESID 63 (K): CA 57.790 57.790 57.991 -0.201 RESID 63 (K): CB 32.650 32.650 32.127 0.523 RESID 63 (K): H 8.490 8.490 8.438 0.052 RESID 64 (E): N 113.950 113.950 118.139 -4.189 RESID 64 (E): HA 3.465 3.465 3.837 -0.372 RESID 64 (E): C 175.250 175.250 175.881 -0.631 RESID 64 (E): CA 57.890 57.890 58.197 -0.307 RESID 64 (E): CB 25.900 25.900 28.959 -3.059 RESID 64 (E): H 9.280 9.280 9.056 0.224 RESID 65 (S): N 114.730 114.730 116.522 -1.792 RESID 65 (S): HA 4.640 4.640 4.357 0.283 RESID 65 (S): C 172.160 172.160 173.870 -1.710 RESID 65 (S): CA 60.890 60.890 60.844 0.046 RESID 65 (S): CB 64.910 64.910 63.544 1.366 RESID 65 (S): H 7.670 7.670 7.668 0.002 RESID 66 (T): N 117.110 117.110 121.065 -3.955 RESID 66 (T): HA 5.270 5.270 5.102 0.168 RESID 66 (T): C 173.950 173.950 174.161 -0.211 RESID 66 (T): CA 62.340 62.340 62.210 0.130 RESID 66 (T): CB 70.080 70.080 69.986 0.094 RESID 66 (T): H 8.730 8.730 8.276 0.454 RESID 67 (L): N 127.110 127.110 126.961 0.149 RESID 67 (L): HA 5.060 5.060 4.698 0.362 RESID 67 (L): C 175.770 175.770 175.620 0.150 RESID 67 (L): CA 53.900 53.900 53.726 0.174 RESID 67 (L): CB 44.260 44.260 44.354 -0.094 RESID 67 (L): H 9.410 9.410 8.999 0.411 RESID 68 (H): N 118.380 118.380 118.907 -0.527 RESID 68 (H): HA 5.240 5.240 5.182 0.058 RESID 68 (H): C 173.150 173.150 174.202 -1.052 RESID 68 (H): CA 55.000 55.000 54.398 0.602 RESID 68 (H): CB 30.530 30.530 32.342 -1.812 RESID 68 (H): H 9.230 9.230 8.857 0.373 RESID 69 (L): N 124.460 124.460 127.386 -2.926 RESID 69 (L): HA 5.190 5.190 4.968 0.222 RESID 69 (L): C 175.270 175.270 174.227 1.043 RESID 69 (L): CA 53.890 53.890 53.874 0.016 RESID 69 (L): CB 44.380 44.380 43.614 0.766 RESID 69 (L): H 8.340 8.340 8.866 -0.526 RESID 70 (V): N 126.940 126.940 125.589 1.351 RESID 70 (V): HA 4.350 4.350 4.500 -0.150 RESID 70 (V): C 174.000 174.000 173.984 0.016 RESID 70 (V): CA 60.800 60.800 59.481 1.319 RESID 70 (V): CB 34.910 34.910 36.491 -1.581 RESID 70 (V): H 9.200 9.200 9.103 0.097 RESID 71 (L): N 123.130 123.130 125.844 -2.714 RESID 71 (L): HA 5.060 5.060 4.858 0.202 RESID 71 (L): C 177.830 177.830 177.410 0.420 RESID 71 (L): CA 53.940 53.940 54.388 -0.448 RESID 71 (L): CB 42.850 42.850 41.728 1.122 RESID 71 (L): H 8.120 8.120 8.490 -0.370 RESID 72 (R): N 123.490 123.490 127.338 -3.848 RESID 72 (R): HA 4.301 4.301 4.401 -0.100 RESID 72 (R): C 175.350 175.350 175.306 0.044 RESID 72 (R): CA 55.610 55.610 54.912 0.698 RESID 72 (R): CB 31.350 31.350 29.312 2.038 RESID 72 (R): H 8.580 8.580 8.485 0.095 N HA C CA CB H RESID 3 (I): -1.877 -0.530 -0.842 0.186 0.090 -0.279 RESID 4 (F): -0.809 0.067 -0.180 -0.610 -0.466 -0.339 RESID 5 (V): -1.030 0.018 0.146 -0.935 0.479 0.228 RESID 6 (K): -0.998 0.044 1.193 0.330 -1.219 -0.393 RESID 7 (T): -2.044 0.357 0.706 -0.251 0.181 -0.159 RESID 8 (L): -1.106 0.113 1.553 -0.238 -0.010 0.537 RESID 9 (T): -4.423 0.092 0.108 -0.096 0.026 0.067 RESID 10 (G): -1.666 ----- 0.308 0.448 ----- 0.016 RESID 11 (K): 0.141 -0.063 0.215 0.091 -0.320 -0.641 RESID 12 (T): -1.755 0.417 0.325 0.202 0.406 0.252 RESID 13 (I): -0.278 0.054 -0.075 1.105 0.962 0.412 RESID 14 (T): -1.025 0.311 0.114 -0.244 -0.213 0.196 RESID 15 (L): -3.154 0.072 0.018 -0.968 0.885 -0.145 RESID 16 (E): -1.178 -0.423 0.540 -0.098 -2.277 -0.437 RESID 17 (V): -1.950 -0.231 -0.156 -0.529 0.827 0.047 RESID 18 (E): -1.004 0.199 0.892 0.093 -0.451 -0.528 RESID 19 (P): ----- -0.133 -2.521 -0.012 -0.094 ----- RESID 20 (S): -6.574 0.040 0.787 -1.232 0.018 -0.893 RESID 21 (D): 1.075 -0.149 0.681 1.353 -1.039 0.194 RESID 22 (T): -4.187 0.215 0.738 -1.632 0.458 -0.455 RESID 23 (I): -1.490 -0.085 1.419 0.578 -1.537 -0.165 RESID 24 (E): -0.187 0.064 0.321 0.049 -1.134 1.305 RESID 25 (N): 2.766 0.046 0.543 0.038 -0.106 0.381 RESID 26 (V): 0.821 -0.154 0.274 0.957 -0.886 0.379 RESID 27 (K): -0.693 0.277 1.415 0.008 1.262 0.333 RESID 28 (A): 0.798 -0.035 1.012 0.552 -0.746 -0.466 RESID 29 (K): 0.756 0.117 1.187 0.452 0.883 0.176 RESID 30 (I): 0.936 -0.320 1.016 2.916 -0.309 0.223 RESID 31 (Q): 2.635 -0.148 0.325 0.893 -0.730 0.465 RESID 32 (D): -1.036 -0.022 -0.460 0.225 -0.255 0.033 RESID 33 (K): -1.412 0.036 -0.122 -0.368 0.655 0.119 RESID 34 (E): -0.927 0.173 0.637 -0.624 1.365 0.402 RESID 35 (G): -0.836 ----- -0.270 0.200 ----- 0.615 RESID 36 (I): -1.687 0.062 -0.898 -0.044 1.723 -1.570 RESID 37 (P): ----- -0.024 0.939 0.437 0.898 ----- RESID 38 (P): ----- -0.026 -0.418 0.458 1.074 ----- RESID 39 (D): -2.729 0.070 -0.299 -1.114 -0.791 -0.055 RESID 40 (Q): 1.429 0.024 -0.692 0.563 0.830 -0.057 RESID 41 (Q): -2.636 -0.222 1.516 0.423 1.939 -0.024 RESID 42 (R): -3.382 -0.143 0.210 -0.052 -0.972 -0.222 RESID 43 (L): -3.779 ----- -0.497 -0.318 1.520 -0.018 RESID 44 (I): 4.416 -0.325 2.348 -0.213 -1.007 0.207 RESID 45 (F): -0.647 0.176 0.056 -1.047 0.857 0.269 RESID 46 (A): 4.007 0.122 -0.659 -0.235 -0.409 0.396 RESID 47 (G): -1.780 ----- -0.445 0.547 ----- -0.179 RESID 48 (K): -0.264 0.007 -0.730 -0.594 0.359 0.335 RESID 49 (Q): -0.656 -0.084 0.417 0.271 -0.947 0.092 RESID 50 (L): 3.009 -0.291 0.856 0.511 -0.878 0.008 RESID 51 (E): -0.064 -0.075 -1.008 0.734 -0.270 -0.035 RESID 52 (D): -5.130 -0.032 -0.916 -1.153 0.285 -0.711 RESID 53 (G): 1.581 ----- 0.681 0.188 ----- 0.926 RESID 54 (R): -0.476 -0.160 0.103 0.597 -0.975 -0.194 RESID 55 (T): -4.616 0.329 -0.020 -0.821 1.536 0.352 RESID 56 (L): -4.510 -0.050 1.994 0.359 -0.977 -1.064 RESID 57 (S): -0.217 0.151 1.402 -0.139 -0.111 -0.113 RESID 58 (D): 1.570 -0.093 0.616 1.369 -0.282 0.132 RESID 59 (Y): -0.498 0.064 -0.248 0.442 1.413 -0.109 RESID 60 (N): 0.911 -0.016 -0.159 -0.538 0.647 0.357 RESID 61 (I): -1.460 -0.472 -0.684 0.439 -1.183 -0.651 RESID 62 (Q): -2.185 -0.300 0.783 0.087 0.333 -0.399 RESID 63 (K): -0.046 -0.104 -0.815 -0.201 0.523 0.052 RESID 64 (E): -4.189 -0.372 -0.631 -0.307 -3.059 0.224 RESID 65 (S): -1.792 0.283 -1.710 0.046 1.366 0.002 RESID 66 (T): -3.955 0.168 -0.211 0.130 0.094 0.454 RESID 67 (L): 0.149 0.362 0.150 0.174 -0.094 0.411 RESID 68 (H): -0.527 0.058 -1.052 0.602 -1.812 0.373 RESID 69 (L): -2.926 0.222 1.043 0.016 0.766 -0.526 RESID 70 (V): 1.351 -0.150 0.016 1.319 -1.581 0.097 RESID 71 (L): -2.714 0.202 0.420 -0.448 1.122 -0.370 RESID 72 (R): -3.848 -0.100 0.044 0.698 2.038 0.095 DATA CS_STAT_INFO N RMS: 2.381 ppm Count: 68 Average Difference: 1.020 +/- 2.168 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 74 Average Difference: -0.033 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 71 Average Difference: -0.202 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 0.703 ppm Count: 71 Average Difference: -0.089 +/- 0.703 ppm DATA CS_STAT_INFO CB RMS: 1.026 ppm Count: 67 Average Difference: -0.005 +/- 1.034 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 68 Average Difference: -0.006 +/- 0.452 ppm ############################################################################ For conformer 258: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.841 2.379 RESID 2 (Q): HA 5.249 5.249 4.940 0.309 RESID 2 (Q): C 175.920 175.920 174.924 0.996 RESID 2 (Q): CA 55.080 55.080 54.920 0.160 RESID 2 (Q): CB 30.760 30.760 30.431 0.329 RESID 2 (Q): H 8.900 8.900 8.316 0.584 RESID 3 (I): N 115.340 115.340 119.181 -3.841 RESID 3 (I): HA 4.213 4.213 4.304 -0.091 RESID 3 (I): C 172.450 172.450 173.625 -1.175 RESID 3 (I): CA 59.570 59.570 59.191 0.379 RESID 3 (I): CB 42.210 42.210 41.731 0.479 RESID 3 (I): H 8.320 8.320 8.731 -0.411 RESID 4 (F): N 118.110 118.110 117.628 0.482 RESID 4 (F): HA 5.630 5.630 5.173 0.457 RESID 4 (F): C 175.320 175.320 174.682 0.638 RESID 4 (F): CA 55.210 55.210 55.969 -0.760 RESID 4 (F): CB 41.480 41.480 42.224 -0.744 RESID 4 (F): H 8.610 8.610 8.110 0.500 RESID 5 (V): N 121.000 121.000 121.833 -0.833 RESID 5 (V): HA 4.725 4.725 4.790 -0.065 RESID 5 (V): C 174.870 174.870 175.383 -0.513 RESID 5 (V): CA 60.620 60.620 61.088 -0.468 RESID 5 (V): CB 34.230 34.230 34.231 -0.001 RESID 5 (V): H 9.300 9.300 9.129 0.171 RESID 6 (K): N 127.520 127.520 128.059 -0.539 RESID 6 (K): HA 5.367 5.367 4.894 0.473 RESID 6 (K): C 177.140 177.140 176.244 0.896 RESID 6 (K): CA 54.520 54.520 54.024 0.496 RESID 6 (K): CB 35.050 35.050 33.280 1.770 RESID 6 (K): H 8.820 8.820 8.949 -0.129 RESID 7 (T): N 115.400 115.400 116.250 -0.850 RESID 7 (T): HA 4.970 4.970 4.669 0.301 RESID 7 (T): C 176.910 176.910 175.592 1.318 RESID 7 (T): CA 60.470 60.470 59.950 0.520 RESID 7 (T): CB 70.630 70.630 70.685 -0.055 RESID 7 (T): H 8.730 8.730 8.308 0.422 RESID 8 (L): N 121.330 121.330 119.693 1.637 RESID 8 (L): HA 4.310 4.310 4.152 0.158 RESID 8 (L): C 178.800 178.800 178.247 0.553 RESID 8 (L): CA 57.580 57.580 57.961 -0.381 RESID 8 (L): CB 41.970 41.970 41.387 0.583 RESID 8 (L): H 9.100 9.100 8.883 0.217 RESID 9 (T): N 105.590 105.590 105.924 -0.334 RESID 9 (T): HA 4.428 4.428 4.202 0.226 RESID 9 (T): C 175.520 175.520 176.164 -0.644 RESID 9 (T): CA 61.400 61.400 62.373 -0.973 RESID 9 (T): CB 69.140 69.140 68.934 0.206 RESID 9 (T): H 7.630 7.630 7.952 -0.322 RESID 10 (G): N 108.890 108.890 110.129 -1.239 RESID 10 (G): C 174.070 174.070 173.217 0.853 RESID 10 (G): CA 45.460 45.460 44.963 0.497 RESID 10 (G): H 7.810 7.810 8.331 -0.521 RESID 11 (K): N 121.600 121.600 124.016 -2.416 RESID 11 (K): HA 4.361 4.361 4.028 0.333 RESID 11 (K): C 175.940 175.940 176.036 -0.096 RESID 11 (K): CA 56.280 56.280 57.014 -0.734 RESID 11 (K): CB 33.200 33.200 32.166 1.034 RESID 11 (K): H 7.280 7.280 7.711 -0.431 RESID 12 (T): N 120.440 120.440 120.549 -0.109 RESID 12 (T): HA 5.046 5.046 4.538 0.508 RESID 12 (T): C 174.320 174.320 174.973 -0.653 RESID 12 (T): CA 62.390 62.390 63.401 -1.010 RESID 12 (T): CB 69.910 69.910 69.073 0.837 RESID 12 (T): H 8.650 8.650 8.506 0.144 RESID 13 (I): N 127.110 127.110 122.744 4.366 RESID 13 (I): HA 4.544 4.544 4.678 -0.134 RESID 13 (I): C 175.220 175.220 174.800 0.420 RESID 13 (I): CA 59.980 59.980 59.617 0.363 RESID 13 (I): CB 40.950 40.950 41.133 -0.182 RESID 13 (I): H 9.450 9.450 8.906 0.544 RESID 14 (T): N 121.520 121.520 123.675 -2.155 RESID 14 (T): HA 4.964 4.964 5.128 -0.164 RESID 14 (T): C 173.790 173.790 174.035 -0.245 RESID 14 (T): CA 61.940 61.940 62.280 -0.340 RESID 14 (T): CB 69.650 69.650 70.159 -0.509 RESID 14 (T): H 8.710 8.710 8.366 0.344 RESID 15 (L): N 124.800 124.800 126.597 -1.797 RESID 15 (L): HA 4.780 4.780 4.766 0.014 RESID 15 (L): C 174.670 174.670 174.744 -0.074 RESID 15 (L): CA 52.830 52.830 54.108 -1.278 RESID 15 (L): CB 47.070 47.070 46.228 0.842 RESID 15 (L): H 8.710 8.710 8.952 -0.242 RESID 16 (E): N 122.160 122.160 121.923 0.237 RESID 16 (E): HA 4.917 4.917 5.438 -0.521 RESID 16 (E): C 175.860 175.860 175.983 -0.123 RESID 16 (E): CA 54.820 54.820 55.171 -0.351 RESID 16 (E): CB 29.450 29.450 31.320 -1.871 RESID 16 (E): H 8.140 8.140 8.644 -0.504 RESID 17 (V): N 117.210 117.210 118.034 -0.824 RESID 17 (V): HA 4.714 4.714 4.990 -0.276 RESID 17 (V): C 174.160 174.160 174.255 -0.095 RESID 17 (V): CA 58.430 58.430 59.273 -0.843 RESID 17 (V): CB 36.400 36.400 36.000 0.400 RESID 17 (V): H 8.900 8.900 8.447 0.453 RESID 18 (E): N 118.990 118.990 120.045 -1.055 RESID 18 (E): HA 5.079 5.079 4.877 0.202 RESID 18 (E): C 176.160 176.160 175.018 1.142 RESID 18 (E): CA 52.720 52.720 52.752 -0.032 RESID 18 (E): CB 30.310 30.310 30.972 -0.662 RESID 18 (E): H 8.640 8.640 9.458 -0.818 RESID 19 (P): HA 4.141 4.141 4.196 -0.055 RESID 19 (P): C 175.310 175.310 177.647 -2.337 RESID 19 (P): CA 65.470 65.470 65.914 -0.444 RESID 19 (P): CB 31.950 31.950 31.855 0.095 RESID 20 (S): N 103.400 103.400 109.250 -5.850 RESID 20 (S): HA 4.370 4.370 4.283 0.087 RESID 20 (S): C 174.660 174.660 174.553 0.107 RESID 20 (S): CA 57.400 57.400 59.246 -1.847 RESID 20 (S): CB 63.370 63.370 62.428 0.942 RESID 20 (S): H 7.040 7.040 8.087 -1.047 RESID 21 (D): N 123.480 123.480 124.035 -0.555 RESID 21 (D): HA 4.695 4.695 4.867 -0.172 RESID 21 (D): C 176.360 176.360 175.491 0.869 RESID 21 (D): CA 55.700 55.700 54.512 1.188 RESID 21 (D): CB 40.800 40.800 41.739 -0.939 RESID 21 (D): H 8.030 8.030 8.091 -0.061 RESID 22 (T): N 108.800 108.800 111.896 -3.096 RESID 22 (T): HA 4.920 4.920 4.850 0.070 RESID 22 (T): C 176.750 176.750 176.025 0.725 RESID 22 (T): CA 59.690 59.690 61.272 -1.582 RESID 22 (T): CB 71.200 71.200 70.296 0.903 RESID 22 (T): H 7.900 7.900 8.288 -0.388 RESID 23 (I): N 121.190 121.190 121.086 0.104 RESID 23 (I): HA 3.657 3.657 3.798 -0.141 RESID 23 (I): C 179.040 179.040 177.579 1.461 RESID 23 (I): CA 62.260 62.260 63.078 -0.818 RESID 23 (I): CB 34.350 34.350 36.780 -2.430 RESID 23 (I): H 8.560 8.560 8.453 0.107 RESID 24 (E): N 120.830 120.830 120.805 0.025 RESID 24 (E): HA 3.917 3.917 3.809 0.108 RESID 24 (E): C 178.640 178.640 178.393 0.247 RESID 24 (E): CA 60.220 60.220 60.281 -0.061 RESID 24 (E): CB 28.280 28.280 29.429 -1.149 RESID 24 (E): H 9.760 9.760 8.136 1.624 RESID 25 (N): N 120.570 120.570 116.632 3.938 RESID 25 (N): HA 4.525 4.525 4.527 -0.002 RESID 25 (N): C 178.380 178.380 177.879 0.501 RESID 25 (N): CA 56.060 56.060 55.743 0.317 RESID 25 (N): CB 38.450 38.450 38.067 0.383 RESID 25 (N): H 7.920 7.920 7.773 0.147 RESID 26 (V): N 121.710 121.710 120.740 0.970 RESID 26 (V): HA 3.397 3.397 3.607 -0.210 RESID 26 (V): C 177.950 177.950 177.497 0.453 RESID 26 (V): CA 67.660 67.660 66.679 0.981 RESID 26 (V): CB 30.840 30.840 31.448 -0.608 RESID 26 (V): H 8.070 8.070 7.895 0.175 RESID 27 (K): N 118.860 118.860 120.412 -1.552 RESID 27 (K): HA 4.580 4.580 4.092 0.488 RESID 27 (K): C 180.550 180.550 179.185 1.365 RESID 27 (K): CA 59.250 59.250 59.616 -0.366 RESID 27 (K): CB 33.730 33.730 32.100 1.630 RESID 27 (K): H 8.560 8.560 7.654 0.906 RESID 28 (A): N 123.440 123.440 120.982 2.458 RESID 28 (A): HA 4.160 4.160 4.099 0.061 RESID 28 (A): C 180.300 180.300 179.315 0.985 RESID 28 (A): CA 55.370 55.370 54.971 0.399 RESID 28 (A): CB 17.710 17.710 18.370 -0.660 RESID 28 (A): H 8.060 8.060 8.449 -0.389 RESID 29 (K): N 119.940 119.940 119.049 0.891 RESID 29 (K): HA 4.207 4.207 4.066 0.141 RESID 29 (K): C 180.320 180.320 179.021 1.299 RESID 29 (K): CA 59.650 59.650 59.231 0.419 RESID 29 (K): CB 33.290 33.290 32.377 0.913 RESID 29 (K): H 7.850 7.850 7.600 0.250 RESID 30 (I): N 121.080 121.080 120.269 0.811 RESID 30 (I): HA 3.507 3.507 3.667 -0.160 RESID 30 (I): C 178.310 178.310 177.155 1.155 RESID 30 (I): CA 66.150 66.150 65.088 1.062 RESID 30 (I): CB 36.800 36.800 37.691 -0.891 RESID 30 (I): H 8.280 8.280 7.863 0.417 RESID 31 (Q): N 123.490 123.490 120.858 2.632 RESID 31 (Q): HA 3.829 3.829 4.105 -0.276 RESID 31 (Q): C 178.890 178.890 178.640 0.250 RESID 31 (Q): CA 60.000 60.000 59.336 0.665 RESID 31 (Q): CB 27.720 27.720 28.430 -0.710 RESID 31 (Q): H 8.580 8.580 8.094 0.486 RESID 32 (D): N 119.360 119.360 119.330 0.030 RESID 32 (D): HA 4.354 4.354 4.408 -0.054 RESID 32 (D): C 177.250 177.250 178.021 -0.771 RESID 32 (D): CA 57.190 57.190 56.789 0.401 RESID 32 (D): CB 40.580 40.580 40.912 -0.332 RESID 32 (D): H 8.010 8.010 7.842 0.168 RESID 33 (K): N 115.130 115.130 118.105 -2.975 RESID 33 (K): HA 4.337 4.337 4.288 0.049 RESID 33 (K): C 177.870 177.870 177.969 -0.099 RESID 33 (K): CA 58.050 58.050 57.872 0.178 RESID 33 (K): CB 34.170 34.170 33.400 0.770 RESID 33 (K): H 7.430 7.430 7.610 -0.180 RESID 34 (E): N 113.870 113.870 114.266 -0.396 RESID 34 (E): HA 4.625 4.625 4.511 0.114 RESID 34 (E): C 177.840 177.840 176.872 0.968 RESID 34 (E): CA 55.170 55.170 55.947 -0.777 RESID 34 (E): CB 32.660 32.660 32.436 0.224 RESID 34 (E): H 8.740 8.740 8.271 0.469 RESID 35 (G): N 108.650 108.650 108.521 0.129 RESID 35 (G): C 173.960 173.960 174.441 -0.481 RESID 35 (G): CA 46.080 46.080 45.744 0.336 RESID 35 (G): H 8.530 8.530 8.176 0.354 RESID 36 (I): N 119.880 119.880 122.363 -2.483 RESID 36 (I): HA 4.445 4.445 4.265 0.180 RESID 36 (I): C 173.590 173.590 174.123 -0.533 RESID 36 (I): CA 57.750 57.750 58.301 -0.551 RESID 36 (I): CB 40.580 40.580 38.025 2.555 RESID 36 (I): H 6.150 6.150 7.634 -1.484 RESID 37 (P): HA 4.634 4.634 4.608 0.026 RESID 37 (P): C 176.940 176.940 175.958 0.982 RESID 37 (P): CA 61.660 61.660 61.700 -0.040 RESID 37 (P): CB 31.850 31.850 31.150 0.700 RESID 38 (P): HA 4.117 4.117 4.167 -0.050 RESID 38 (P): C 178.320 178.320 177.759 0.561 RESID 38 (P): CA 66.260 66.260 65.578 0.682 RESID 38 (P): CB 32.890 32.890 31.963 0.927 RESID 39 (D): N 113.380 113.380 114.419 -1.039 RESID 39 (D): HA 4.430 4.430 4.478 -0.048 RESID 39 (D): C 177.090 177.090 177.185 -0.095 RESID 39 (D): CA 55.640 55.640 55.562 0.078 RESID 39 (D): CB 39.540 39.540 40.602 -1.062 RESID 39 (D): H 8.550 8.550 8.456 0.094 RESID 40 (Q): N 116.780 116.780 115.434 1.346 RESID 40 (Q): HA 4.464 4.464 4.284 0.180 RESID 40 (Q): C 175.380 175.380 174.986 0.394 RESID 40 (Q): CA 55.640 55.640 56.476 -0.836 RESID 40 (Q): CB 30.140 30.140 29.919 0.221 RESID 40 (Q): H 7.820 7.820 7.718 0.102 RESID 41 (Q): N 117.720 117.720 116.498 1.222 RESID 41 (Q): HA 4.244 4.244 5.190 -0.946 RESID 41 (Q): C 176.300 176.300 175.266 1.034 RESID 41 (Q): CA 56.470 56.470 54.233 2.237 RESID 41 (Q): CB 31.650 31.650 31.833 -0.183 RESID 41 (Q): H 7.480 7.480 7.198 0.282 RESID 42 (R): N 122.680 122.680 121.306 1.374 RESID 42 (R): HA 4.500 4.500 4.779 -0.279 RESID 42 (R): C 174.050 174.050 174.844 -0.794 RESID 42 (R): CA 55.050 55.050 54.459 0.591 RESID 42 (R): CB 31.750 31.750 34.217 -2.467 RESID 42 (R): H 8.530 8.530 8.869 -0.339 RESID 43 (L): N 124.040 124.040 121.306 2.734 RESID 43 (L): C 175.290 175.290 175.624 -0.334 RESID 43 (L): CA 52.980 52.980 53.750 -0.770 RESID 43 (L): CB 45.790 45.790 44.753 1.037 RESID 43 (L): H 8.820 8.820 8.692 0.128 RESID 44 (I): N 121.920 121.920 120.844 1.076 RESID 44 (I): HA 4.992 4.992 5.073 -0.081 RESID 44 (I): C 176.060 176.060 174.348 1.712 RESID 44 (I): CA 58.980 58.980 60.188 -1.208 RESID 44 (I): CB 41.420 41.420 41.711 -0.291 RESID 44 (I): H 9.030 9.030 8.638 0.392 RESID 45 (F): N 125.390 125.390 127.265 -1.875 RESID 45 (F): HA 5.045 5.045 5.089 -0.044 RESID 45 (F): C 174.470 174.470 174.730 -0.260 RESID 45 (F): CA 57.020 57.020 56.232 0.788 RESID 45 (F): CB 43.760 43.760 43.255 0.505 RESID 45 (F): H 8.830 8.830 8.811 0.019 RESID 46 (A): N 132.200 132.200 130.493 1.707 RESID 46 (A): HA 3.690 3.690 3.624 0.066 RESID 46 (A): C 177.290 177.290 177.595 -0.305 RESID 46 (A): CA 52.540 52.540 52.767 -0.227 RESID 46 (A): CB 16.570 16.570 16.297 0.273 RESID 46 (A): H 8.810 8.810 8.800 0.010 RESID 47 (G): N 102.340 102.340 103.986 -1.646 RESID 47 (G): C 173.810 173.810 174.456 -0.646 RESID 47 (G): CA 45.350 45.350 45.260 0.090 RESID 47 (G): H 8.130 8.130 8.590 -0.460 RESID 48 (K): N 121.570 121.570 120.508 1.062 RESID 48 (K): HA 4.622 4.622 4.550 0.072 RESID 48 (K): C 174.700 174.700 175.317 -0.617 RESID 48 (K): CA 54.550 54.550 54.906 -0.356 RESID 48 (K): CB 34.530 34.530 33.751 0.779 RESID 48 (K): H 7.980 7.980 7.677 0.303 RESID 49 (Q): N 122.410 122.410 123.709 -1.299 RESID 49 (Q): HA 4.560 4.560 4.591 -0.031 RESID 49 (Q): C 175.670 175.670 175.875 -0.205 RESID 49 (Q): CA 55.740 55.740 55.254 0.486 RESID 49 (Q): CB 29.000 29.000 29.499 -0.499 RESID 49 (Q): H 8.600 8.600 8.499 0.101 RESID 50 (L): N 125.520 125.520 128.003 -2.483 RESID 50 (L): HA 4.090 4.090 4.253 -0.163 RESID 50 (L): C 176.660 176.660 177.155 -0.495 RESID 50 (L): CA 54.240 54.240 54.369 -0.129 RESID 50 (L): CB 41.570 41.570 41.942 -0.372 RESID 50 (L): H 8.530 8.530 7.981 0.549 RESID 51 (E): N 122.940 122.940 122.723 0.217 RESID 51 (E): HA 4.488 4.488 4.398 0.090 RESID 51 (E): C 175.870 175.870 176.950 -1.080 RESID 51 (E): CA 55.960 55.960 56.125 -0.165 RESID 51 (E): CB 31.570 31.570 30.272 1.298 RESID 51 (E): H 8.400 8.400 8.330 0.070 RESID 52 (D): N 120.030 120.030 126.087 -6.057 RESID 52 (D): HA 4.359 4.359 4.482 -0.123 RESID 52 (D): C 177.330 177.330 177.153 0.177 RESID 52 (D): CA 56.960 56.960 57.234 -0.274 RESID 52 (D): CB 40.850 40.850 41.177 -0.327 RESID 52 (D): H 8.160 8.160 8.823 -0.663 RESID 53 (G): N 106.660 106.660 106.132 0.528 RESID 53 (G): C 174.870 174.870 174.049 0.821 RESID 53 (G): CA 45.170 45.170 44.652 0.518 RESID 53 (G): H 9.390 9.390 8.505 0.885 RESID 54 (R): N 119.050 119.050 121.239 -2.189 RESID 54 (R): HA 4.695 4.695 4.624 0.071 RESID 54 (R): C 175.350 175.350 175.218 0.132 RESID 54 (R): CA 54.390 54.390 54.139 0.251 RESID 54 (R): CB 32.650 32.650 32.740 -0.090 RESID 54 (R): H 7.460 7.460 7.349 0.111 RESID 55 (T): N 108.400 108.400 117.060 -8.660 RESID 55 (T): HA 5.240 5.240 4.818 0.422 RESID 55 (T): C 176.560 176.560 176.043 0.517 RESID 55 (T): CA 59.690 59.690 61.465 -1.775 RESID 55 (T): CB 72.260 72.260 69.500 2.760 RESID 55 (T): H 8.730 8.730 8.203 0.527 RESID 56 (L): N 117.920 117.920 125.703 -7.783 RESID 56 (L): HA 4.060 4.060 3.984 0.076 RESID 56 (L): C 180.810 180.810 178.612 2.198 RESID 56 (L): CA 58.710 58.710 58.436 0.274 RESID 56 (L): CB 40.370 40.370 41.111 -0.741 RESID 56 (L): H 8.140 8.140 8.966 -0.826 RESID 57 (S): N 113.330 113.330 114.241 -0.911 RESID 57 (S): HA 4.370 4.370 4.012 0.358 RESID 57 (S): C 178.310 178.310 176.624 1.686 RESID 57 (S): CA 61.080 61.080 61.211 -0.131 RESID 57 (S): CB 62.530 62.530 62.570 -0.040 RESID 57 (S): H 8.470 8.470 8.072 0.398 RESID 58 (D): N 124.190 124.190 121.826 2.364 RESID 58 (D): HA 4.296 4.296 4.321 -0.025 RESID 58 (D): C 177.400 177.400 176.870 0.530 RESID 58 (D): CA 57.180 57.180 56.193 0.987 RESID 58 (D): CB 40.100 40.100 40.513 -0.413 RESID 58 (D): H 7.930 7.930 7.953 -0.023 RESID 59 (Y): N 115.510 115.510 115.757 -0.247 RESID 59 (Y): HA 4.670 4.670 4.671 -0.001 RESID 59 (Y): C 174.700 174.700 175.280 -0.580 RESID 59 (Y): CA 58.250 58.250 57.524 0.726 RESID 59 (Y): CB 40.070 40.070 38.830 1.240 RESID 59 (Y): H 7.250 7.250 7.220 0.030 RESID 60 (N): N 115.900 115.900 118.098 -2.198 RESID 60 (N): HA 4.355 4.355 4.328 0.027 RESID 60 (N): C 174.340 174.340 174.477 -0.137 RESID 60 (N): CA 54.120 54.120 54.350 -0.230 RESID 60 (N): CB 37.410 37.410 37.469 -0.059 RESID 60 (N): H 8.150 8.150 8.141 0.009 RESID 61 (I): N 118.600 118.600 119.494 -0.894 RESID 61 (I): HA 3.393 3.393 3.733 -0.340 RESID 61 (I): C 174.610 174.610 175.070 -0.460 RESID 61 (I): CA 62.420 62.420 62.163 0.257 RESID 61 (I): CB 36.740 36.740 38.142 -1.402 RESID 61 (I): H 7.250 7.250 7.341 -0.091 RESID 62 (Q): N 124.740 124.740 124.843 -0.103 RESID 62 (Q): HA 4.506 4.506 4.807 -0.301 RESID 62 (Q): C 175.970 175.970 175.382 0.588 RESID 62 (Q): CA 53.660 53.660 53.588 0.072 RESID 62 (Q): CB 31.650 31.650 32.626 -0.976 RESID 62 (Q): H 7.610 7.610 8.215 -0.605 RESID 63 (K): N 120.300 120.300 120.319 -0.019 RESID 63 (K): HA 4.001 4.001 4.163 -0.162 RESID 63 (K): C 175.810 175.810 176.860 -1.050 RESID 63 (K): CA 57.790 57.790 57.171 0.619 RESID 63 (K): CB 32.650 32.650 32.589 0.061 RESID 63 (K): H 8.490 8.490 8.538 -0.048 RESID 64 (E): N 113.950 113.950 116.612 -2.662 RESID 64 (E): HA 3.465 3.465 3.725 -0.260 RESID 64 (E): C 175.250 175.250 176.507 -1.257 RESID 64 (E): CA 57.890 57.890 57.995 -0.105 RESID 64 (E): CB 25.900 25.900 28.643 -2.743 RESID 64 (E): H 9.280 9.280 8.367 0.913 RESID 65 (S): N 114.730 114.730 116.848 -2.118 RESID 65 (S): HA 4.640 4.640 4.406 0.234 RESID 65 (S): C 172.160 172.160 173.854 -1.694 RESID 65 (S): CA 60.890 60.890 60.429 0.461 RESID 65 (S): CB 64.910 64.910 63.894 1.016 RESID 65 (S): H 7.670 7.670 7.336 0.334 RESID 66 (T): N 117.110 117.110 119.466 -2.356 RESID 66 (T): HA 5.270 5.270 5.162 0.108 RESID 66 (T): C 173.950 173.950 174.208 -0.258 RESID 66 (T): CA 62.340 62.340 61.910 0.430 RESID 66 (T): CB 70.080 70.080 70.612 -0.532 RESID 66 (T): H 8.730 8.730 8.466 0.264 RESID 67 (L): N 127.110 127.110 127.664 -0.554 RESID 67 (L): HA 5.060 5.060 5.117 -0.057 RESID 67 (L): C 175.770 175.770 175.518 0.252 RESID 67 (L): CA 53.900 53.900 53.893 0.007 RESID 67 (L): CB 44.260 44.260 44.370 -0.110 RESID 67 (L): H 9.410 9.410 9.141 0.269 RESID 68 (H): N 118.380 118.380 119.697 -1.317 RESID 68 (H): HA 5.240 5.240 5.123 0.117 RESID 68 (H): C 173.150 173.150 174.266 -1.116 RESID 68 (H): CA 55.000 55.000 55.224 -0.224 RESID 68 (H): CB 30.530 30.530 31.527 -0.997 RESID 68 (H): H 9.230 9.230 9.201 0.029 RESID 69 (L): N 124.460 124.460 126.945 -2.485 RESID 69 (L): HA 5.190 5.190 5.228 -0.038 RESID 69 (L): C 175.270 175.270 175.471 -0.201 RESID 69 (L): CA 53.890 53.890 53.702 0.188 RESID 69 (L): CB 44.380 44.380 43.780 0.600 RESID 69 (L): H 8.340 8.340 8.076 0.264 RESID 70 (V): N 126.940 126.940 122.775 4.165 RESID 70 (V): HA 4.350 4.350 4.587 -0.237 RESID 70 (V): C 174.000 174.000 174.035 -0.035 RESID 70 (V): CA 60.800 60.800 59.623 1.177 RESID 70 (V): CB 34.910 34.910 35.435 -0.525 RESID 70 (V): H 9.200 9.200 8.778 0.422 RESID 71 (L): N 123.130 123.130 123.581 -0.451 RESID 71 (L): HA 5.060 5.060 5.285 -0.225 RESID 71 (L): C 177.830 177.830 177.249 0.581 RESID 71 (L): CA 53.940 53.940 53.002 0.938 RESID 71 (L): CB 42.850 42.850 44.316 -1.466 RESID 71 (L): H 8.120 8.120 8.433 -0.313 RESID 72 (R): N 123.490 123.490 123.467 0.023 RESID 72 (R): HA 4.301 4.301 4.458 -0.157 RESID 72 (R): C 175.350 175.350 175.535 -0.185 RESID 72 (R): CA 55.610 55.610 56.436 -0.826 RESID 72 (R): CB 31.350 31.350 29.746 1.604 RESID 72 (R): H 8.580 8.580 8.365 0.215 N HA C CA CB H RESID 3 (I): -3.841 -0.091 -1.175 0.379 0.479 -0.411 RESID 4 (F): 0.482 0.457 0.638 -0.760 -0.744 0.500 RESID 5 (V): -0.833 -0.065 -0.513 -0.468 -0.001 0.171 RESID 6 (K): -0.539 0.473 0.896 0.496 1.770 -0.129 RESID 7 (T): -0.850 0.301 1.318 0.520 -0.055 0.422 RESID 8 (L): 1.637 0.158 0.553 -0.381 0.583 0.217 RESID 9 (T): -0.334 0.226 -0.644 -0.973 0.206 -0.322 RESID 10 (G): -1.239 ----- 0.853 0.497 ----- -0.521 RESID 11 (K): -2.416 0.333 -0.096 -0.734 1.034 -0.431 RESID 12 (T): -0.109 0.508 -0.653 -1.010 0.837 0.144 RESID 13 (I): 4.366 -0.134 0.420 0.363 -0.182 0.544 RESID 14 (T): -2.155 -0.164 -0.245 -0.340 -0.509 0.344 RESID 15 (L): -1.797 0.014 -0.074 -1.278 0.842 -0.242 RESID 16 (E): 0.237 -0.521 -0.123 -0.351 -1.871 -0.504 RESID 17 (V): -0.824 -0.276 -0.095 -0.843 0.400 0.453 RESID 18 (E): -1.055 0.202 1.142 -0.032 -0.662 -0.818 RESID 19 (P): ----- -0.055 -2.337 -0.444 0.095 ----- RESID 20 (S): -5.850 0.087 0.107 -1.847 0.942 -1.047 RESID 21 (D): -0.555 -0.172 0.869 1.188 -0.939 -0.061 RESID 22 (T): -3.096 0.070 0.725 -1.582 0.903 -0.388 RESID 23 (I): 0.104 -0.141 1.461 -0.818 -2.430 0.107 RESID 24 (E): 0.025 0.108 0.247 -0.061 -1.149 1.624 RESID 25 (N): 3.938 -0.002 0.501 0.317 0.383 0.147 RESID 26 (V): 0.970 -0.210 0.453 0.981 -0.608 0.175 RESID 27 (K): -1.552 0.488 1.365 -0.366 1.630 0.906 RESID 28 (A): 2.458 0.061 0.985 0.399 -0.660 -0.389 RESID 29 (K): 0.891 0.141 1.299 0.419 0.913 0.250 RESID 30 (I): 0.811 -0.160 1.155 1.062 -0.891 0.417 RESID 31 (Q): 2.632 -0.276 0.250 0.665 -0.710 0.486 RESID 32 (D): 0.030 -0.054 -0.771 0.401 -0.332 0.168 RESID 33 (K): -2.975 0.049 -0.099 0.178 0.770 -0.180 RESID 34 (E): -0.396 0.114 0.968 -0.777 0.224 0.469 RESID 35 (G): 0.129 ----- -0.481 0.336 ----- 0.354 RESID 36 (I): -2.483 0.180 -0.533 -0.551 2.555 -1.484 RESID 37 (P): ----- 0.026 0.982 -0.040 0.700 ----- RESID 38 (P): ----- -0.050 0.561 0.682 0.927 ----- RESID 39 (D): -1.039 -0.048 -0.095 0.078 -1.062 0.094 RESID 40 (Q): 1.346 0.180 0.394 -0.836 0.221 0.102 RESID 41 (Q): 1.222 -0.946 1.034 2.237 -0.183 0.282 RESID 42 (R): 1.374 -0.279 -0.794 0.591 -2.467 -0.339 RESID 43 (L): 2.734 ----- -0.334 -0.770 1.037 0.128 RESID 44 (I): 1.076 -0.081 1.712 -1.208 -0.291 0.392 RESID 45 (F): -1.875 -0.044 -0.260 0.788 0.505 0.019 RESID 46 (A): 1.707 0.066 -0.305 -0.227 0.273 0.010 RESID 47 (G): -1.646 ----- -0.646 0.090 ----- -0.460 RESID 48 (K): 1.062 0.072 -0.617 -0.356 0.779 0.303 RESID 49 (Q): -1.299 -0.031 -0.205 0.486 -0.499 0.101 RESID 50 (L): -2.483 -0.163 -0.495 -0.129 -0.372 0.549 RESID 51 (E): 0.217 0.090 -1.080 -0.165 1.298 0.070 RESID 52 (D): -6.057 -0.123 0.177 -0.274 -0.327 -0.663 RESID 53 (G): 0.528 ----- 0.821 0.518 ----- 0.885 RESID 54 (R): -2.189 0.071 0.132 0.251 -0.090 0.111 RESID 55 (T): -8.660 0.422 0.517 -1.775 2.760 0.527 RESID 56 (L): -7.783 0.076 2.198 0.274 -0.741 -0.826 RESID 57 (S): -0.911 0.358 1.686 -0.131 -0.040 0.398 RESID 58 (D): 2.364 -0.025 0.530 0.987 -0.413 -0.023 RESID 59 (Y): -0.247 -0.001 -0.580 0.726 1.240 0.030 RESID 60 (N): -2.198 0.027 -0.137 -0.230 -0.059 0.009 RESID 61 (I): -0.894 -0.340 -0.460 0.257 -1.402 -0.091 RESID 62 (Q): -0.103 -0.301 0.588 0.072 -0.976 -0.605 RESID 63 (K): -0.019 -0.162 -1.050 0.619 0.061 -0.048 RESID 64 (E): -2.662 -0.260 -1.257 -0.105 -2.743 0.913 RESID 65 (S): -2.118 0.234 -1.694 0.461 1.016 0.334 RESID 66 (T): -2.356 0.108 -0.258 0.430 -0.532 0.264 RESID 67 (L): -0.554 -0.057 0.252 0.007 -0.110 0.269 RESID 68 (H): -1.317 0.117 -1.116 -0.224 -0.997 0.029 RESID 69 (L): -2.485 -0.038 -0.201 0.188 0.600 0.264 RESID 70 (V): 4.165 -0.237 -0.035 1.177 -0.525 0.422 RESID 71 (L): -0.451 -0.225 0.581 0.938 -1.466 -0.313 RESID 72 (R): 0.023 -0.157 -0.185 -0.826 1.604 0.215 DATA CS_STAT_INFO N RMS: 2.483 ppm Count: 68 Average Difference: 0.637 +/- 2.418 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 74 Average Difference: -0.037 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 71 Average Difference: -0.137 +/- 0.853 ppm DATA CS_STAT_INFO CA RMS: 0.735 ppm Count: 71 Average Difference: 0.010 +/- 0.740 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 67 Average Difference: -0.013 +/- 1.066 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 68 Average Difference: -0.072 +/- 0.490 ppm ############################################################################ For conformer 259: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.998 2.222 RESID 2 (Q): HA 5.249 5.249 5.127 0.122 RESID 2 (Q): C 175.920 175.920 175.263 0.657 RESID 2 (Q): CA 55.080 55.080 55.422 -0.342 RESID 2 (Q): CB 30.760 30.760 30.143 0.617 RESID 2 (Q): H 8.900 8.900 8.390 0.510 RESID 3 (I): N 115.340 115.340 118.500 -3.160 RESID 3 (I): HA 4.213 4.213 5.023 -0.810 RESID 3 (I): C 172.450 172.450 173.539 -1.089 RESID 3 (I): CA 59.570 59.570 58.618 0.952 RESID 3 (I): CB 42.210 42.210 42.050 0.160 RESID 3 (I): H 8.320 8.320 8.261 0.059 RESID 4 (F): N 118.110 118.110 119.649 -1.539 RESID 4 (F): HA 5.630 5.630 5.028 0.602 RESID 4 (F): C 175.320 175.320 174.777 0.543 RESID 4 (F): CA 55.210 55.210 56.158 -0.949 RESID 4 (F): CB 41.480 41.480 42.405 -0.925 RESID 4 (F): H 8.610 8.610 8.691 -0.081 RESID 5 (V): N 121.000 121.000 121.933 -0.933 RESID 5 (V): HA 4.725 4.725 4.625 0.100 RESID 5 (V): C 174.870 174.870 174.503 0.367 RESID 5 (V): CA 60.620 60.620 61.399 -0.779 RESID 5 (V): CB 34.230 34.230 33.764 0.466 RESID 5 (V): H 9.300 9.300 9.341 -0.041 RESID 6 (K): N 127.520 127.520 128.875 -1.355 RESID 6 (K): HA 5.367 5.367 5.285 0.082 RESID 6 (K): C 177.140 177.140 176.466 0.674 RESID 6 (K): CA 54.520 54.520 54.125 0.395 RESID 6 (K): CB 35.050 35.050 35.894 -0.844 RESID 6 (K): H 8.820 8.820 8.883 -0.063 RESID 7 (T): N 115.400 115.400 118.402 -3.002 RESID 7 (T): HA 4.970 4.970 4.383 0.587 RESID 7 (T): C 176.910 176.910 175.801 1.109 RESID 7 (T): CA 60.470 60.470 62.004 -1.534 RESID 7 (T): CB 70.630 70.630 69.970 0.660 RESID 7 (T): H 8.730 8.730 9.039 -0.309 RESID 8 (L): N 121.330 121.330 122.415 -1.085 RESID 8 (L): HA 4.310 4.310 4.167 0.143 RESID 8 (L): C 178.800 178.800 177.618 1.182 RESID 8 (L): CA 57.580 57.580 57.468 0.112 RESID 8 (L): CB 41.970 41.970 41.974 -0.004 RESID 8 (L): H 9.100 9.100 8.740 0.360 RESID 9 (T): N 105.590 105.590 110.298 -4.708 RESID 9 (T): HA 4.428 4.428 4.296 0.132 RESID 9 (T): C 175.520 175.520 175.736 -0.216 RESID 9 (T): CA 61.400 61.400 61.380 0.020 RESID 9 (T): CB 69.140 69.140 68.676 0.464 RESID 9 (T): H 7.630 7.630 7.523 0.107 RESID 10 (G): N 108.890 108.890 111.752 -2.862 RESID 10 (G): C 174.070 174.070 173.315 0.755 RESID 10 (G): CA 45.460 45.460 45.598 -0.138 RESID 10 (G): H 7.810 7.810 8.608 -0.798 RESID 11 (K): N 121.600 121.600 120.367 1.233 RESID 11 (K): HA 4.361 4.361 4.633 -0.272 RESID 11 (K): C 175.940 175.940 175.318 0.622 RESID 11 (K): CA 56.280 56.280 55.041 1.239 RESID 11 (K): CB 33.200 33.200 33.903 -0.703 RESID 11 (K): H 7.280 7.280 7.468 -0.188 RESID 12 (T): N 120.440 120.440 117.963 2.477 RESID 12 (T): HA 5.046 5.046 5.520 -0.474 RESID 12 (T): C 174.320 174.320 174.550 -0.230 RESID 12 (T): CA 62.390 62.390 61.328 1.062 RESID 12 (T): CB 69.910 69.910 70.268 -0.358 RESID 12 (T): H 8.650 8.650 8.269 0.381 RESID 13 (I): N 127.110 127.110 123.906 3.204 RESID 13 (I): HA 4.544 4.544 4.697 -0.153 RESID 13 (I): C 175.220 175.220 175.512 -0.292 RESID 13 (I): CA 59.980 59.980 59.576 0.404 RESID 13 (I): CB 40.950 40.950 40.852 0.098 RESID 13 (I): H 9.450 9.450 9.072 0.378 RESID 14 (T): N 121.520 121.520 122.102 -0.582 RESID 14 (T): HA 4.964 4.964 4.810 0.154 RESID 14 (T): C 173.790 173.790 173.909 -0.119 RESID 14 (T): CA 61.940 61.940 62.226 -0.286 RESID 14 (T): CB 69.650 69.650 69.954 -0.304 RESID 14 (T): H 8.710 8.710 8.414 0.296 RESID 15 (L): N 124.800 124.800 124.887 -0.087 RESID 15 (L): HA 4.780 4.780 4.745 0.035 RESID 15 (L): C 174.670 174.670 175.037 -0.367 RESID 15 (L): CA 52.830 52.830 53.306 -0.476 RESID 15 (L): CB 47.070 47.070 44.730 2.340 RESID 15 (L): H 8.710 8.710 8.147 0.563 RESID 16 (E): N 122.160 122.160 122.453 -0.293 RESID 16 (E): HA 4.917 4.917 5.397 -0.480 RESID 16 (E): C 175.860 175.860 175.858 0.002 RESID 16 (E): CA 54.820 54.820 54.105 0.715 RESID 16 (E): CB 29.450 29.450 30.091 -0.641 RESID 16 (E): H 8.140 8.140 8.513 -0.373 RESID 17 (V): N 117.210 117.210 118.821 -1.611 RESID 17 (V): HA 4.714 4.714 4.762 -0.048 RESID 17 (V): C 174.160 174.160 174.701 -0.541 RESID 17 (V): CA 58.430 58.430 60.113 -1.683 RESID 17 (V): CB 36.400 36.400 35.887 0.513 RESID 17 (V): H 8.900 8.900 8.689 0.211 RESID 18 (E): N 118.990 118.990 122.132 -3.142 RESID 18 (E): HA 5.079 5.079 4.678 0.401 RESID 18 (E): C 176.160 176.160 176.183 -0.023 RESID 18 (E): CA 52.720 52.720 53.835 -1.115 RESID 18 (E): CB 30.310 30.310 29.850 0.460 RESID 18 (E): H 8.640 8.640 8.182 0.458 RESID 19 (P): HA 4.141 4.141 4.228 -0.087 RESID 19 (P): C 175.310 175.310 177.877 -2.567 RESID 19 (P): CA 65.470 65.470 65.688 -0.218 RESID 19 (P): CB 31.950 31.950 31.876 0.074 RESID 20 (S): N 103.400 103.400 109.719 -6.319 RESID 20 (S): HA 4.370 4.370 4.338 0.032 RESID 20 (S): C 174.660 174.660 174.012 0.648 RESID 20 (S): CA 57.400 57.400 58.633 -1.233 RESID 20 (S): CB 63.370 63.370 63.128 0.242 RESID 20 (S): H 7.040 7.040 8.071 -1.031 RESID 21 (D): N 123.480 123.480 123.028 0.452 RESID 21 (D): HA 4.695 4.695 4.552 0.143 RESID 21 (D): C 176.360 176.360 176.069 0.291 RESID 21 (D): CA 55.700 55.700 55.089 0.611 RESID 21 (D): CB 40.800 40.800 41.355 -0.555 RESID 21 (D): H 8.030 8.030 7.430 0.600 RESID 22 (T): N 108.800 108.800 112.842 -4.042 RESID 22 (T): HA 4.920 4.920 4.799 0.121 RESID 22 (T): C 176.750 176.750 176.175 0.575 RESID 22 (T): CA 59.690 59.690 60.754 -1.064 RESID 22 (T): CB 71.200 71.200 70.740 0.460 RESID 22 (T): H 7.900 7.900 8.195 -0.295 RESID 23 (I): N 121.190 121.190 122.372 -1.182 RESID 23 (I): HA 3.657 3.657 3.771 -0.114 RESID 23 (I): C 179.040 179.040 177.659 1.381 RESID 23 (I): CA 62.260 62.260 63.256 -0.996 RESID 23 (I): CB 34.350 34.350 36.400 -2.050 RESID 23 (I): H 8.560 8.560 8.922 -0.362 RESID 24 (E): N 120.830 120.830 121.358 -0.528 RESID 24 (E): HA 3.917 3.917 3.834 0.083 RESID 24 (E): C 178.640 178.640 178.388 0.252 RESID 24 (E): CA 60.220 60.220 60.283 -0.063 RESID 24 (E): CB 28.280 28.280 29.429 -1.149 RESID 24 (E): H 9.760 9.760 8.327 1.433 RESID 25 (N): N 120.570 120.570 117.699 2.871 RESID 25 (N): HA 4.525 4.525 4.519 0.006 RESID 25 (N): C 178.380 178.380 177.950 0.430 RESID 25 (N): CA 56.060 56.060 56.169 -0.109 RESID 25 (N): CB 38.450 38.450 38.764 -0.314 RESID 25 (N): H 7.920 7.920 7.957 -0.037 RESID 26 (V): N 121.710 121.710 120.264 1.446 RESID 26 (V): HA 3.397 3.397 3.661 -0.264 RESID 26 (V): C 177.950 177.950 178.061 -0.111 RESID 26 (V): CA 67.660 67.660 66.421 1.239 RESID 26 (V): CB 30.840 30.840 30.905 -0.065 RESID 26 (V): H 8.070 8.070 8.333 -0.263 RESID 27 (K): N 118.860 118.860 120.128 -1.268 RESID 27 (K): HA 4.580 4.580 4.252 0.328 RESID 27 (K): C 180.550 180.550 179.291 1.259 RESID 27 (K): CA 59.250 59.250 59.544 -0.294 RESID 27 (K): CB 33.730 33.730 32.195 1.535 RESID 27 (K): H 8.560 8.560 8.364 0.196 RESID 28 (A): N 123.440 123.440 122.714 0.726 RESID 28 (A): HA 4.160 4.160 4.144 0.016 RESID 28 (A): C 180.300 180.300 179.409 0.891 RESID 28 (A): CA 55.370 55.370 55.034 0.336 RESID 28 (A): CB 17.710 17.710 18.427 -0.717 RESID 28 (A): H 8.060 8.060 8.570 -0.510 RESID 29 (K): N 119.940 119.940 118.292 1.648 RESID 29 (K): HA 4.207 4.207 4.096 0.111 RESID 29 (K): C 180.320 180.320 178.661 1.659 RESID 29 (K): CA 59.650 59.650 59.030 0.620 RESID 29 (K): CB 33.290 33.290 32.497 0.793 RESID 29 (K): H 7.850 7.850 7.977 -0.127 RESID 30 (I): N 121.080 121.080 119.593 1.487 RESID 30 (I): HA 3.507 3.507 3.749 -0.242 RESID 30 (I): C 178.310 178.310 177.317 0.993 RESID 30 (I): CA 66.150 66.150 64.523 1.627 RESID 30 (I): CB 36.800 36.800 38.073 -1.273 RESID 30 (I): H 8.280 8.280 8.017 0.263 RESID 31 (Q): N 123.490 123.490 121.357 2.133 RESID 31 (Q): HA 3.829 3.829 4.036 -0.207 RESID 31 (Q): C 178.890 178.890 178.253 0.637 RESID 31 (Q): CA 60.000 60.000 59.295 0.705 RESID 31 (Q): CB 27.720 27.720 28.515 -0.795 RESID 31 (Q): H 8.580 8.580 8.313 0.267 RESID 32 (D): N 119.360 119.360 118.217 1.143 RESID 32 (D): HA 4.354 4.354 4.436 -0.082 RESID 32 (D): C 177.250 177.250 177.631 -0.381 RESID 32 (D): CA 57.190 57.190 56.504 0.686 RESID 32 (D): CB 40.580 40.580 40.781 -0.201 RESID 32 (D): H 8.010 8.010 7.842 0.168 RESID 33 (K): N 115.130 115.130 117.491 -2.361 RESID 33 (K): HA 4.337 4.337 4.369 -0.032 RESID 33 (K): C 177.870 177.870 177.903 -0.033 RESID 33 (K): CA 58.050 58.050 57.514 0.536 RESID 33 (K): CB 34.170 34.170 34.407 -0.238 RESID 33 (K): H 7.430 7.430 7.560 -0.130 RESID 34 (E): N 113.870 113.870 117.022 -3.152 RESID 34 (E): HA 4.625 4.625 4.434 0.191 RESID 34 (E): C 177.840 177.840 177.636 0.204 RESID 34 (E): CA 55.170 55.170 56.555 -1.385 RESID 34 (E): CB 32.660 32.660 30.793 1.867 RESID 34 (E): H 8.740 8.740 8.185 0.555 RESID 35 (G): N 108.650 108.650 109.323 -0.673 RESID 35 (G): C 173.960 173.960 173.977 -0.017 RESID 35 (G): CA 46.080 46.080 45.832 0.248 RESID 35 (G): H 8.530 8.530 8.342 0.188 RESID 36 (I): N 119.880 119.880 121.787 -1.907 RESID 36 (I): HA 4.445 4.445 4.393 0.052 RESID 36 (I): C 173.590 173.590 174.019 -0.429 RESID 36 (I): CA 57.750 57.750 57.502 0.248 RESID 36 (I): CB 40.580 40.580 39.704 0.876 RESID 36 (I): H 6.150 6.150 7.601 -1.451 RESID 37 (P): HA 4.634 4.634 4.489 0.145 RESID 37 (P): C 176.940 176.940 176.132 0.808 RESID 37 (P): CA 61.660 61.660 62.419 -0.759 RESID 37 (P): CB 31.850 31.850 31.001 0.849 RESID 38 (P): HA 4.117 4.117 4.107 0.010 RESID 38 (P): C 178.320 178.320 178.633 -0.313 RESID 38 (P): CA 66.260 66.260 66.070 0.190 RESID 38 (P): CB 32.890 32.890 31.787 1.103 RESID 39 (D): N 113.380 113.380 115.210 -1.830 RESID 39 (D): HA 4.430 4.430 4.429 0.001 RESID 39 (D): C 177.090 177.090 177.199 -0.109 RESID 39 (D): CA 55.640 55.640 56.529 -0.888 RESID 39 (D): CB 39.540 39.540 40.465 -0.925 RESID 39 (D): H 8.550 8.550 8.564 -0.014 RESID 40 (Q): N 116.780 116.780 115.364 1.416 RESID 40 (Q): HA 4.464 4.464 4.500 -0.036 RESID 40 (Q): C 175.380 175.380 175.412 -0.032 RESID 40 (Q): CA 55.640 55.640 55.128 0.512 RESID 40 (Q): CB 30.140 30.140 29.481 0.659 RESID 40 (Q): H 7.820 7.820 7.750 0.070 RESID 41 (Q): N 117.720 117.720 119.534 -1.814 RESID 41 (Q): HA 4.244 4.244 4.745 -0.501 RESID 41 (Q): C 176.300 176.300 174.858 1.442 RESID 41 (Q): CA 56.470 56.470 55.661 0.809 RESID 41 (Q): CB 31.650 31.650 30.465 1.185 RESID 41 (Q): H 7.480 7.480 7.376 0.104 RESID 42 (R): N 122.680 122.680 122.591 0.089 RESID 42 (R): HA 4.500 4.500 4.675 -0.175 RESID 42 (R): C 174.050 174.050 174.541 -0.491 RESID 42 (R): CA 55.050 55.050 53.577 1.473 RESID 42 (R): CB 31.750 31.750 32.201 -0.451 RESID 42 (R): H 8.530 8.530 8.775 -0.245 RESID 43 (L): N 124.040 124.040 126.474 -2.434 RESID 43 (L): C 175.290 175.290 175.761 -0.471 RESID 43 (L): CA 52.980 52.980 54.703 -1.723 RESID 43 (L): CB 45.790 45.790 43.151 2.639 RESID 43 (L): H 8.820 8.820 8.945 -0.125 RESID 44 (I): N 121.920 121.920 123.245 -1.325 RESID 44 (I): HA 4.992 4.992 5.115 -0.123 RESID 44 (I): C 176.060 176.060 174.435 1.625 RESID 44 (I): CA 58.980 58.980 60.197 -1.217 RESID 44 (I): CB 41.420 41.420 40.826 0.594 RESID 44 (I): H 9.030 9.030 9.066 -0.036 RESID 45 (F): N 125.390 125.390 127.089 -1.699 RESID 45 (F): HA 5.045 5.045 4.855 0.190 RESID 45 (F): C 174.470 174.470 174.509 -0.039 RESID 45 (F): CA 57.020 57.020 56.370 0.650 RESID 45 (F): CB 43.760 43.760 42.915 0.845 RESID 45 (F): H 8.830 8.830 8.729 0.101 RESID 46 (A): N 132.200 132.200 130.177 2.023 RESID 46 (A): HA 3.690 3.690 3.605 0.085 RESID 46 (A): C 177.290 177.290 177.384 -0.094 RESID 46 (A): CA 52.540 52.540 52.716 -0.176 RESID 46 (A): CB 16.570 16.570 16.479 0.091 RESID 46 (A): H 8.810 8.810 8.434 0.376 RESID 47 (G): N 102.340 102.340 104.134 -1.794 RESID 47 (G): C 173.810 173.810 174.510 -0.700 RESID 47 (G): CA 45.350 45.350 45.495 -0.145 RESID 47 (G): H 8.130 8.130 8.560 -0.430 RESID 48 (K): N 121.570 121.570 120.838 0.732 RESID 48 (K): HA 4.622 4.622 4.575 0.047 RESID 48 (K): C 174.700 174.700 175.241 -0.541 RESID 48 (K): CA 54.550 54.550 54.945 -0.395 RESID 48 (K): CB 34.530 34.530 34.499 0.031 RESID 48 (K): H 7.980 7.980 7.490 0.490 RESID 49 (Q): N 122.410 122.410 121.975 0.435 RESID 49 (Q): HA 4.560 4.560 4.822 -0.262 RESID 49 (Q): C 175.670 175.670 175.919 -0.249 RESID 49 (Q): CA 55.740 55.740 55.460 0.280 RESID 49 (Q): CB 29.000 29.000 29.473 -0.473 RESID 49 (Q): H 8.600 8.600 8.433 0.167 RESID 50 (L): N 125.520 125.520 128.258 -2.738 RESID 50 (L): HA 4.090 4.090 4.099 -0.009 RESID 50 (L): C 176.660 176.660 175.948 0.712 RESID 50 (L): CA 54.240 54.240 54.012 0.228 RESID 50 (L): CB 41.570 41.570 42.399 -0.829 RESID 50 (L): H 8.530 8.530 8.854 -0.324 RESID 51 (E): N 122.940 122.940 121.519 1.421 RESID 51 (E): HA 4.488 4.488 4.542 -0.054 RESID 51 (E): C 175.870 175.870 177.192 -1.322 RESID 51 (E): CA 55.960 55.960 55.024 0.936 RESID 51 (E): CB 31.570 31.570 31.915 -0.345 RESID 51 (E): H 8.400 8.400 7.768 0.632 RESID 52 (D): N 120.030 120.030 123.084 -3.054 RESID 52 (D): HA 4.359 4.359 4.435 -0.076 RESID 52 (D): C 177.330 177.330 177.876 -0.546 RESID 52 (D): CA 56.960 56.960 57.359 -0.399 RESID 52 (D): CB 40.850 40.850 40.588 0.262 RESID 52 (D): H 8.160 8.160 8.837 -0.677 RESID 53 (G): N 106.660 106.660 105.059 1.601 RESID 53 (G): C 174.870 174.870 174.711 0.159 RESID 53 (G): CA 45.170 45.170 45.275 -0.105 RESID 53 (G): H 9.390 9.390 8.604 0.786 RESID 54 (R): N 119.050 119.050 118.893 0.157 RESID 54 (R): HA 4.695 4.695 4.672 0.023 RESID 54 (R): C 175.350 175.350 174.742 0.608 RESID 54 (R): CA 54.390 54.390 54.477 -0.088 RESID 54 (R): CB 32.650 32.650 33.677 -1.027 RESID 54 (R): H 7.460 7.460 7.343 0.117 RESID 55 (T): N 108.400 108.400 110.990 -2.590 RESID 55 (T): HA 5.240 5.240 5.291 -0.051 RESID 55 (T): C 176.560 176.560 175.968 0.592 RESID 55 (T): CA 59.690 59.690 59.641 0.049 RESID 55 (T): CB 72.260 72.260 71.240 1.020 RESID 55 (T): H 8.730 8.730 8.815 -0.085 RESID 56 (L): N 117.920 117.920 121.990 -4.070 RESID 56 (L): HA 4.060 4.060 3.916 0.144 RESID 56 (L): C 180.810 180.810 178.654 2.156 RESID 56 (L): CA 58.710 58.710 59.325 -0.615 RESID 56 (L): CB 40.370 40.370 41.642 -1.272 RESID 56 (L): H 8.140 8.140 8.362 -0.222 RESID 57 (S): N 113.330 113.330 114.606 -1.276 RESID 57 (S): HA 4.370 4.370 4.078 0.292 RESID 57 (S): C 178.310 178.310 176.988 1.322 RESID 57 (S): CA 61.080 61.080 61.763 -0.683 RESID 57 (S): CB 62.530 62.530 62.845 -0.315 RESID 57 (S): H 8.470 8.470 8.086 0.384 RESID 58 (D): N 124.190 124.190 123.021 1.169 RESID 58 (D): HA 4.296 4.296 4.371 -0.075 RESID 58 (D): C 177.400 177.400 177.479 -0.079 RESID 58 (D): CA 57.180 57.180 56.546 0.634 RESID 58 (D): CB 40.100 40.100 40.477 -0.377 RESID 58 (D): H 7.930 7.930 7.663 0.267 RESID 59 (Y): N 115.510 115.510 116.186 -0.676 RESID 59 (Y): HA 4.670 4.670 4.568 0.102 RESID 59 (Y): C 174.700 174.700 175.099 -0.399 RESID 59 (Y): CA 58.250 58.250 56.824 1.426 RESID 59 (Y): CB 40.070 40.070 37.797 2.273 RESID 59 (Y): H 7.250 7.250 7.493 -0.243 RESID 60 (N): N 115.900 115.900 116.824 -0.924 RESID 60 (N): HA 4.355 4.355 4.362 -0.007 RESID 60 (N): C 174.340 174.340 174.916 -0.576 RESID 60 (N): CA 54.120 54.120 54.299 -0.179 RESID 60 (N): CB 37.410 37.410 37.607 -0.197 RESID 60 (N): H 8.150 8.150 7.755 0.395 RESID 61 (I): N 118.600 118.600 119.188 -0.588 RESID 61 (I): HA 3.393 3.393 3.883 -0.490 RESID 61 (I): C 174.610 174.610 175.741 -1.131 RESID 61 (I): CA 62.420 62.420 61.953 0.467 RESID 61 (I): CB 36.740 36.740 37.595 -0.855 RESID 61 (I): H 7.250 7.250 8.007 -0.757 RESID 62 (Q): N 124.740 124.740 125.398 -0.658 RESID 62 (Q): HA 4.506 4.506 4.643 -0.137 RESID 62 (Q): C 175.970 175.970 175.767 0.203 RESID 62 (Q): CA 53.660 53.660 53.783 -0.123 RESID 62 (Q): CB 31.650 31.650 31.104 0.546 RESID 62 (Q): H 7.610 7.610 8.097 -0.487 RESID 63 (K): N 120.300 120.300 123.813 -3.513 RESID 63 (K): HA 4.001 4.001 3.749 0.252 RESID 63 (K): C 175.810 175.810 176.610 -0.800 RESID 63 (K): CA 57.790 57.790 58.257 -0.467 RESID 63 (K): CB 32.650 32.650 32.043 0.607 RESID 63 (K): H 8.490 8.490 8.672 -0.182 RESID 64 (E): N 113.950 113.950 119.896 -5.946 RESID 64 (E): HA 3.465 3.465 3.738 -0.273 RESID 64 (E): C 175.250 175.250 175.289 -0.039 RESID 64 (E): CA 57.890 57.890 57.721 0.169 RESID 64 (E): CB 25.900 25.900 28.933 -3.033 RESID 64 (E): H 9.280 9.280 8.943 0.337 RESID 65 (S): N 114.730 114.730 115.510 -0.780 RESID 65 (S): HA 4.640 4.640 4.306 0.334 RESID 65 (S): C 172.160 172.160 173.640 -1.480 RESID 65 (S): CA 60.890 60.890 60.848 0.042 RESID 65 (S): CB 64.910 64.910 63.535 1.375 RESID 65 (S): H 7.670 7.670 7.764 -0.094 RESID 66 (T): N 117.110 117.110 118.564 -1.454 RESID 66 (T): HA 5.270 5.270 5.010 0.260 RESID 66 (T): C 173.950 173.950 173.678 0.272 RESID 66 (T): CA 62.340 62.340 61.992 0.348 RESID 66 (T): CB 70.080 70.080 69.892 0.188 RESID 66 (T): H 8.730 8.730 8.211 0.519 RESID 67 (L): N 127.110 127.110 126.794 0.316 RESID 67 (L): HA 5.060 5.060 4.842 0.218 RESID 67 (L): C 175.770 175.770 175.996 -0.226 RESID 67 (L): CA 53.900 53.900 53.782 0.118 RESID 67 (L): CB 44.260 44.260 43.976 0.284 RESID 67 (L): H 9.410 9.410 9.318 0.092 RESID 68 (H): N 118.380 118.380 118.328 0.052 RESID 68 (H): HA 5.240 5.240 5.034 0.206 RESID 68 (H): C 173.150 173.150 173.782 -0.632 RESID 68 (H): CA 55.000 55.000 54.527 0.473 RESID 68 (H): CB 30.530 30.530 32.184 -1.654 RESID 68 (H): H 9.230 9.230 8.842 0.388 RESID 69 (L): N 124.460 124.460 127.396 -2.936 RESID 69 (L): HA 5.190 5.190 5.236 -0.046 RESID 69 (L): C 175.270 175.270 174.500 0.770 RESID 69 (L): CA 53.890 53.890 53.413 0.477 RESID 69 (L): CB 44.380 44.380 44.397 -0.017 RESID 69 (L): H 8.340 8.340 9.021 -0.681 RESID 70 (V): N 126.940 126.940 126.925 0.015 RESID 70 (V): HA 4.350 4.350 4.418 -0.068 RESID 70 (V): C 174.000 174.000 174.477 -0.477 RESID 70 (V): CA 60.800 60.800 61.108 -0.309 RESID 70 (V): CB 34.910 34.910 34.255 0.655 RESID 70 (V): H 9.200 9.200 9.116 0.084 RESID 71 (L): N 123.130 123.130 126.044 -2.914 RESID 71 (L): HA 5.060 5.060 5.190 -0.130 RESID 71 (L): C 177.830 177.830 177.078 0.752 RESID 71 (L): CA 53.940 53.940 52.717 1.223 RESID 71 (L): CB 42.850 42.850 43.365 -0.515 RESID 71 (L): H 8.120 8.120 8.416 -0.296 RESID 72 (R): N 123.490 123.490 123.398 0.092 RESID 72 (R): HA 4.301 4.301 4.562 -0.261 RESID 72 (R): C 175.350 175.350 174.963 0.387 RESID 72 (R): CA 55.610 55.610 54.442 1.168 RESID 72 (R): CB 31.350 31.350 32.247 -0.897 RESID 72 (R): H 8.580 8.580 8.346 0.234 N HA C CA CB H RESID 3 (I): -3.160 -0.810 -1.089 0.952 0.160 0.059 RESID 4 (F): -1.539 0.602 0.543 -0.949 -0.925 -0.081 RESID 5 (V): -0.933 0.100 0.367 -0.779 0.466 -0.041 RESID 6 (K): -1.355 0.082 0.674 0.395 -0.844 -0.063 RESID 7 (T): -3.002 0.587 1.109 -1.534 0.660 -0.309 RESID 8 (L): -1.085 0.143 1.182 0.112 -0.004 0.360 RESID 9 (T): -4.708 0.132 -0.216 0.020 0.464 0.107 RESID 10 (G): -2.862 ----- 0.755 -0.138 ----- -0.798 RESID 11 (K): 1.233 -0.272 0.622 1.239 -0.703 -0.188 RESID 12 (T): 2.477 -0.474 -0.230 1.062 -0.358 0.381 RESID 13 (I): 3.204 -0.153 -0.292 0.404 0.098 0.378 RESID 14 (T): -0.582 0.154 -0.119 -0.286 -0.304 0.296 RESID 15 (L): -0.087 0.035 -0.367 -0.476 2.340 0.563 RESID 16 (E): -0.293 -0.480 0.002 0.715 -0.641 -0.373 RESID 17 (V): -1.611 -0.048 -0.541 -1.683 0.513 0.211 RESID 18 (E): -3.142 0.401 -0.023 -1.115 0.460 0.458 RESID 19 (P): ----- -0.087 -2.567 -0.218 0.074 ----- RESID 20 (S): -6.319 0.032 0.648 -1.233 0.242 -1.031 RESID 21 (D): 0.452 0.143 0.291 0.611 -0.555 0.600 RESID 22 (T): -4.042 0.121 0.575 -1.064 0.460 -0.295 RESID 23 (I): -1.182 -0.114 1.381 -0.996 -2.050 -0.362 RESID 24 (E): -0.528 0.083 0.252 -0.063 -1.149 1.433 RESID 25 (N): 2.871 0.006 0.430 -0.109 -0.314 -0.037 RESID 26 (V): 1.446 -0.264 -0.111 1.239 -0.065 -0.263 RESID 27 (K): -1.268 0.328 1.259 -0.294 1.535 0.196 RESID 28 (A): 0.726 0.016 0.891 0.336 -0.717 -0.510 RESID 29 (K): 1.648 0.111 1.659 0.620 0.793 -0.127 RESID 30 (I): 1.487 -0.242 0.993 1.627 -1.273 0.263 RESID 31 (Q): 2.133 -0.207 0.637 0.705 -0.795 0.267 RESID 32 (D): 1.143 -0.082 -0.381 0.686 -0.201 0.168 RESID 33 (K): -2.361 -0.032 -0.033 0.536 -0.238 -0.130 RESID 34 (E): -3.152 0.191 0.204 -1.385 1.867 0.555 RESID 35 (G): -0.673 ----- -0.017 0.248 ----- 0.188 RESID 36 (I): -1.907 0.052 -0.429 0.248 0.876 -1.451 RESID 37 (P): ----- 0.145 0.808 -0.759 0.849 ----- RESID 38 (P): ----- 0.010 -0.313 0.190 1.103 ----- RESID 39 (D): -1.830 0.001 -0.109 -0.888 -0.925 -0.014 RESID 40 (Q): 1.416 -0.036 -0.032 0.512 0.659 0.070 RESID 41 (Q): -1.814 -0.501 1.442 0.809 1.185 0.104 RESID 42 (R): 0.089 -0.175 -0.491 1.473 -0.451 -0.245 RESID 43 (L): -2.434 ----- -0.471 -1.723 2.639 -0.125 RESID 44 (I): -1.325 -0.123 1.625 -1.217 0.594 -0.036 RESID 45 (F): -1.699 0.190 -0.039 0.650 0.845 0.101 RESID 46 (A): 2.023 0.085 -0.094 -0.176 0.091 0.376 RESID 47 (G): -1.794 ----- -0.700 -0.145 ----- -0.430 RESID 48 (K): 0.732 0.047 -0.541 -0.395 0.031 0.490 RESID 49 (Q): 0.435 -0.262 -0.249 0.280 -0.473 0.167 RESID 50 (L): -2.738 -0.009 0.712 0.228 -0.829 -0.324 RESID 51 (E): 1.421 -0.054 -1.322 0.936 -0.345 0.632 RESID 52 (D): -3.054 -0.076 -0.546 -0.399 0.262 -0.677 RESID 53 (G): 1.601 ----- 0.159 -0.105 ----- 0.786 RESID 54 (R): 0.157 0.023 0.608 -0.088 -1.027 0.117 RESID 55 (T): -2.590 -0.051 0.592 0.049 1.020 -0.085 RESID 56 (L): -4.070 0.144 2.156 -0.615 -1.272 -0.222 RESID 57 (S): -1.276 0.292 1.322 -0.683 -0.315 0.384 RESID 58 (D): 1.169 -0.075 -0.079 0.634 -0.377 0.267 RESID 59 (Y): -0.676 0.102 -0.399 1.426 2.273 -0.243 RESID 60 (N): -0.924 -0.007 -0.576 -0.179 -0.197 0.395 RESID 61 (I): -0.588 -0.490 -1.131 0.467 -0.855 -0.757 RESID 62 (Q): -0.658 -0.137 0.203 -0.123 0.546 -0.487 RESID 63 (K): -3.513 0.252 -0.800 -0.467 0.607 -0.182 RESID 64 (E): -5.946 -0.273 -0.039 0.169 -3.033 0.337 RESID 65 (S): -0.780 0.334 -1.480 0.042 1.375 -0.094 RESID 66 (T): -1.454 0.260 0.272 0.348 0.188 0.519 RESID 67 (L): 0.316 0.218 -0.226 0.118 0.284 0.092 RESID 68 (H): 0.052 0.206 -0.632 0.473 -1.654 0.388 RESID 69 (L): -2.936 -0.046 0.770 0.477 -0.017 -0.681 RESID 70 (V): 0.015 -0.068 -0.477 -0.309 0.655 0.084 RESID 71 (L): -2.914 -0.130 0.752 1.223 -0.515 -0.296 RESID 72 (R): 0.092 -0.261 0.387 1.168 -0.897 0.234 DATA CS_STAT_INFO N RMS: 2.226 ppm Count: 68 Average Difference: 0.886 +/- 2.058 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 74 Average Difference: -0.038 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.808 ppm Count: 71 Average Difference: -0.138 +/- 0.802 ppm DATA CS_STAT_INFO CA RMS: 0.778 ppm Count: 71 Average Difference: -0.035 +/- 0.783 ppm DATA CS_STAT_INFO CB RMS: 0.994 ppm Count: 67 Average Difference: -0.038 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 68 Average Difference: -0.023 +/- 0.453 ppm ############################################################################ For conformer 260: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.081 3.139 RESID 2 (Q): HA 5.249 5.249 5.631 -0.382 RESID 2 (Q): C 175.920 175.920 175.839 0.081 RESID 2 (Q): CA 55.080 55.080 54.257 0.823 RESID 2 (Q): CB 30.760 30.760 31.444 -0.684 RESID 2 (Q): H 8.900 8.900 8.378 0.522 RESID 3 (I): N 115.340 115.340 114.032 1.308 RESID 3 (I): HA 4.213 4.213 4.420 -0.207 RESID 3 (I): C 172.450 172.450 173.453 -1.003 RESID 3 (I): CA 59.570 59.570 59.331 0.239 RESID 3 (I): CB 42.210 42.210 42.077 0.133 RESID 3 (I): H 8.320 8.320 8.139 0.181 RESID 4 (F): N 118.110 118.110 119.076 -0.966 RESID 4 (F): HA 5.630 5.630 5.701 -0.071 RESID 4 (F): C 175.320 175.320 175.186 0.134 RESID 4 (F): CA 55.210 55.210 54.616 0.594 RESID 4 (F): CB 41.480 41.480 41.786 -0.306 RESID 4 (F): H 8.610 8.610 8.246 0.364 RESID 5 (V): N 121.000 121.000 121.077 -0.077 RESID 5 (V): HA 4.725 4.725 4.952 -0.227 RESID 5 (V): C 174.870 174.870 175.162 -0.292 RESID 5 (V): CA 60.620 60.620 61.364 -0.744 RESID 5 (V): CB 34.230 34.230 35.039 -0.809 RESID 5 (V): H 9.300 9.300 9.402 -0.102 RESID 6 (K): N 127.520 127.520 127.966 -0.446 RESID 6 (K): HA 5.367 5.367 5.421 -0.054 RESID 6 (K): C 177.140 177.140 176.833 0.307 RESID 6 (K): CA 54.520 54.520 54.801 -0.281 RESID 6 (K): CB 35.050 35.050 35.019 0.031 RESID 6 (K): H 8.820 8.820 9.289 -0.469 RESID 7 (T): N 115.400 115.400 116.037 -0.637 RESID 7 (T): HA 4.970 4.970 4.588 0.382 RESID 7 (T): C 176.910 176.910 176.819 0.091 RESID 7 (T): CA 60.470 60.470 61.089 -0.619 RESID 7 (T): CB 70.630 70.630 70.072 0.558 RESID 7 (T): H 8.730 8.730 8.622 0.108 RESID 8 (L): N 121.330 121.330 121.467 -0.137 RESID 8 (L): HA 4.310 4.310 4.359 -0.049 RESID 8 (L): C 178.800 178.800 178.055 0.745 RESID 8 (L): CA 57.580 57.580 56.884 0.696 RESID 8 (L): CB 41.970 41.970 41.582 0.388 RESID 8 (L): H 9.100 9.100 9.005 0.095 RESID 9 (T): N 105.590 105.590 109.720 -4.130 RESID 9 (T): HA 4.428 4.428 4.355 0.073 RESID 9 (T): C 175.520 175.520 175.471 0.049 RESID 9 (T): CA 61.400 61.400 61.793 -0.393 RESID 9 (T): CB 69.140 69.140 68.953 0.187 RESID 9 (T): H 7.630 7.630 7.602 0.028 RESID 10 (G): N 108.890 108.890 110.906 -2.016 RESID 10 (G): C 174.070 174.070 173.508 0.562 RESID 10 (G): CA 45.460 45.460 44.919 0.541 RESID 10 (G): H 7.810 7.810 7.687 0.123 RESID 11 (K): N 121.600 121.600 121.007 0.593 RESID 11 (K): HA 4.361 4.361 4.675 -0.314 RESID 11 (K): C 175.940 175.940 175.174 0.766 RESID 11 (K): CA 56.280 56.280 55.129 1.151 RESID 11 (K): CB 33.200 33.200 34.650 -1.450 RESID 11 (K): H 7.280 7.280 8.048 -0.768 RESID 12 (T): N 120.440 120.440 119.797 0.643 RESID 12 (T): HA 5.046 5.046 5.252 -0.206 RESID 12 (T): C 174.320 174.320 174.215 0.105 RESID 12 (T): CA 62.390 62.390 61.638 0.752 RESID 12 (T): CB 69.910 69.910 70.183 -0.273 RESID 12 (T): H 8.650 8.650 8.418 0.232 RESID 13 (I): N 127.110 127.110 122.546 4.564 RESID 13 (I): HA 4.544 4.544 4.666 -0.122 RESID 13 (I): C 175.220 175.220 174.465 0.755 RESID 13 (I): CA 59.980 59.980 59.540 0.440 RESID 13 (I): CB 40.950 40.950 41.673 -0.723 RESID 13 (I): H 9.450 9.450 9.111 0.339 RESID 14 (T): N 121.520 121.520 120.750 0.770 RESID 14 (T): HA 4.964 4.964 5.492 -0.528 RESID 14 (T): C 173.790 173.790 173.566 0.224 RESID 14 (T): CA 61.940 61.940 61.828 0.112 RESID 14 (T): CB 69.650 69.650 70.541 -0.891 RESID 14 (T): H 8.710 8.710 8.512 0.198 RESID 15 (L): N 124.800 124.800 123.044 1.756 RESID 15 (L): HA 4.780 4.780 4.754 0.026 RESID 15 (L): C 174.670 174.670 174.993 -0.323 RESID 15 (L): CA 52.830 52.830 53.599 -0.768 RESID 15 (L): CB 47.070 47.070 45.767 1.303 RESID 15 (L): H 8.710 8.710 8.920 -0.210 RESID 16 (E): N 122.160 122.160 123.454 -1.294 RESID 16 (E): HA 4.917 4.917 4.680 0.237 RESID 16 (E): C 175.860 175.860 176.062 -0.202 RESID 16 (E): CA 54.820 54.820 55.561 -0.741 RESID 16 (E): CB 29.450 29.450 29.673 -0.223 RESID 16 (E): H 8.140 8.140 8.734 -0.594 RESID 17 (V): N 117.210 117.210 120.277 -3.067 RESID 17 (V): HA 4.714 4.714 5.053 -0.339 RESID 17 (V): C 174.160 174.160 174.972 -0.812 RESID 17 (V): CA 58.430 58.430 59.083 -0.653 RESID 17 (V): CB 36.400 36.400 35.882 0.518 RESID 17 (V): H 8.900 8.900 8.963 -0.063 RESID 18 (E): N 118.990 118.990 123.440 -4.450 RESID 18 (E): HA 5.079 5.079 4.795 0.284 RESID 18 (E): C 176.160 176.160 175.221 0.939 RESID 18 (E): CA 52.720 52.720 52.807 -0.087 RESID 18 (E): CB 30.310 30.310 30.443 -0.133 RESID 18 (E): H 8.640 8.640 8.879 -0.239 RESID 19 (P): HA 4.141 4.141 4.149 -0.008 RESID 19 (P): C 175.310 175.310 177.762 -2.452 RESID 19 (P): CA 65.470 65.470 65.817 -0.346 RESID 19 (P): CB 31.950 31.950 31.933 0.017 RESID 20 (S): N 103.400 103.400 108.827 -5.427 RESID 20 (S): HA 4.370 4.370 4.301 0.069 RESID 20 (S): C 174.660 174.660 174.589 0.071 RESID 20 (S): CA 57.400 57.400 58.235 -0.835 RESID 20 (S): CB 63.370 63.370 62.768 0.602 RESID 20 (S): H 7.040 7.040 7.982 -0.942 RESID 21 (D): N 123.480 123.480 124.868 -1.388 RESID 21 (D): HA 4.695 4.695 4.660 0.035 RESID 21 (D): C 176.360 176.360 176.096 0.264 RESID 21 (D): CA 55.700 55.700 55.611 0.089 RESID 21 (D): CB 40.800 40.800 41.365 -0.565 RESID 21 (D): H 8.030 8.030 7.734 0.296 RESID 22 (T): N 108.800 108.800 113.646 -4.846 RESID 22 (T): HA 4.920 4.920 4.623 0.297 RESID 22 (T): C 176.750 176.750 176.235 0.515 RESID 22 (T): CA 59.690 59.690 61.759 -2.069 RESID 22 (T): CB 71.200 71.200 70.787 0.412 RESID 22 (T): H 7.900 7.900 8.216 -0.316 RESID 23 (I): N 121.190 121.190 122.909 -1.719 RESID 23 (I): HA 3.657 3.657 3.806 -0.149 RESID 23 (I): C 179.040 179.040 178.063 0.977 RESID 23 (I): CA 62.260 62.260 63.088 -0.828 RESID 23 (I): CB 34.350 34.350 36.284 -1.934 RESID 23 (I): H 8.560 8.560 9.115 -0.555 RESID 24 (E): N 120.830 120.830 121.564 -0.734 RESID 24 (E): HA 3.917 3.917 3.906 0.011 RESID 24 (E): C 178.640 178.640 178.564 0.076 RESID 24 (E): CA 60.220 60.220 59.880 0.341 RESID 24 (E): CB 28.280 28.280 29.475 -1.195 RESID 24 (E): H 9.760 9.760 8.336 1.424 RESID 25 (N): N 120.570 120.570 118.167 2.403 RESID 25 (N): HA 4.525 4.525 4.489 0.036 RESID 25 (N): C 178.380 178.380 177.800 0.580 RESID 25 (N): CA 56.060 56.060 56.332 -0.272 RESID 25 (N): CB 38.450 38.450 38.895 -0.445 RESID 25 (N): H 7.920 7.920 7.801 0.119 RESID 26 (V): N 121.710 121.710 120.099 1.611 RESID 26 (V): HA 3.397 3.397 3.598 -0.201 RESID 26 (V): C 177.950 177.950 177.901 0.049 RESID 26 (V): CA 67.660 67.660 66.862 0.798 RESID 26 (V): CB 30.840 30.840 31.564 -0.724 RESID 26 (V): H 8.070 8.070 8.568 -0.498 RESID 27 (K): N 118.860 118.860 119.200 -0.340 RESID 27 (K): HA 4.580 4.580 4.299 0.281 RESID 27 (K): C 180.550 180.550 178.688 1.862 RESID 27 (K): CA 59.250 59.250 58.996 0.254 RESID 27 (K): CB 33.730 33.730 32.139 1.591 RESID 27 (K): H 8.560 8.560 8.239 0.321 RESID 28 (A): N 123.440 123.440 123.487 -0.047 RESID 28 (A): HA 4.160 4.160 4.252 -0.092 RESID 28 (A): C 180.300 180.300 178.891 1.409 RESID 28 (A): CA 55.370 55.370 54.708 0.662 RESID 28 (A): CB 17.710 17.710 18.538 -0.829 RESID 28 (A): H 8.060 8.060 8.272 -0.212 RESID 29 (K): N 119.940 119.940 120.022 -0.082 RESID 29 (K): HA 4.207 4.207 4.016 0.191 RESID 29 (K): C 180.320 180.320 178.947 1.373 RESID 29 (K): CA 59.650 59.650 59.501 0.149 RESID 29 (K): CB 33.290 33.290 32.357 0.933 RESID 29 (K): H 7.850 7.850 8.139 -0.289 RESID 30 (I): N 121.080 121.080 120.413 0.667 RESID 30 (I): HA 3.507 3.507 3.590 -0.083 RESID 30 (I): C 178.310 178.310 177.207 1.103 RESID 30 (I): CA 66.150 66.150 66.100 0.050 RESID 30 (I): CB 36.800 36.800 37.843 -1.043 RESID 30 (I): H 8.280 8.280 8.597 -0.317 RESID 31 (Q): N 123.490 123.490 119.845 3.645 RESID 31 (Q): HA 3.829 3.829 3.938 -0.109 RESID 31 (Q): C 178.890 178.890 178.028 0.862 RESID 31 (Q): CA 60.000 60.000 58.886 1.115 RESID 31 (Q): CB 27.720 27.720 28.503 -0.783 RESID 31 (Q): H 8.580 8.580 7.781 0.799 RESID 32 (D): N 119.360 119.360 119.788 -0.428 RESID 32 (D): HA 4.354 4.354 4.369 -0.015 RESID 32 (D): C 177.250 177.250 178.278 -1.028 RESID 32 (D): CA 57.190 57.190 56.880 0.310 RESID 32 (D): CB 40.580 40.580 40.967 -0.387 RESID 32 (D): H 8.010 8.010 8.187 -0.177 RESID 33 (K): N 115.130 115.130 119.154 -4.024 RESID 33 (K): HA 4.337 4.337 4.164 0.173 RESID 33 (K): C 177.870 177.870 178.439 -0.569 RESID 33 (K): CA 58.050 58.050 58.392 -0.342 RESID 33 (K): CB 34.170 34.170 32.973 1.197 RESID 33 (K): H 7.430 7.430 7.763 -0.333 RESID 34 (E): N 113.870 113.870 113.817 0.053 RESID 34 (E): HA 4.625 4.625 4.498 0.127 RESID 34 (E): C 177.840 177.840 176.860 0.980 RESID 34 (E): CA 55.170 55.170 55.886 -0.716 RESID 34 (E): CB 32.660 32.660 31.584 1.076 RESID 34 (E): H 8.740 8.740 8.443 0.297 RESID 35 (G): N 108.650 108.650 108.467 0.183 RESID 35 (G): C 173.960 173.960 174.545 -0.585 RESID 35 (G): CA 46.080 46.080 45.672 0.408 RESID 35 (G): H 8.530 8.530 7.741 0.789 RESID 36 (I): N 119.880 119.880 121.505 -1.625 RESID 36 (I): HA 4.445 4.445 4.390 0.055 RESID 36 (I): C 173.590 173.590 174.259 -0.669 RESID 36 (I): CA 57.750 57.750 56.511 1.239 RESID 36 (I): CB 40.580 40.580 36.757 3.823 RESID 36 (I): H 6.150 6.150 7.713 -1.563 RESID 37 (P): HA 4.634 4.634 4.547 0.087 RESID 37 (P): C 176.940 176.940 176.422 0.518 RESID 37 (P): CA 61.660 61.660 62.230 -0.570 RESID 37 (P): CB 31.850 31.850 31.476 0.374 RESID 38 (P): HA 4.117 4.117 4.323 -0.206 RESID 38 (P): C 178.320 178.320 178.357 -0.037 RESID 38 (P): CA 66.260 66.260 65.098 1.162 RESID 38 (P): CB 32.890 32.890 32.052 0.838 RESID 39 (D): N 113.380 113.380 118.464 -5.084 RESID 39 (D): HA 4.430 4.430 4.365 0.065 RESID 39 (D): C 177.090 177.090 177.724 -0.634 RESID 39 (D): CA 55.640 55.640 57.126 -1.486 RESID 39 (D): CB 39.540 39.540 40.483 -0.942 RESID 39 (D): H 8.550 8.550 8.804 -0.254 RESID 40 (Q): N 116.780 116.780 117.788 -1.008 RESID 40 (Q): HA 4.464 4.464 4.264 0.200 RESID 40 (Q): C 175.380 175.380 176.179 -0.799 RESID 40 (Q): CA 55.640 55.640 56.717 -1.077 RESID 40 (Q): CB 30.140 30.140 29.759 0.381 RESID 40 (Q): H 7.820 7.820 7.863 -0.043 RESID 41 (Q): N 117.720 117.720 119.572 -1.852 RESID 41 (Q): HA 4.244 4.244 4.146 0.098 RESID 41 (Q): C 176.300 176.300 174.862 1.438 RESID 41 (Q): CA 56.470 56.470 57.188 -0.718 RESID 41 (Q): CB 31.650 31.650 29.404 2.246 RESID 41 (Q): H 7.480 7.480 7.501 -0.021 RESID 42 (R): N 122.680 122.680 121.168 1.512 RESID 42 (R): HA 4.500 4.500 4.642 -0.142 RESID 42 (R): C 174.050 174.050 174.354 -0.304 RESID 42 (R): CA 55.050 55.050 53.809 1.241 RESID 42 (R): CB 31.750 31.750 33.240 -1.490 RESID 42 (R): H 8.530 8.530 8.519 0.011 RESID 43 (L): N 124.040 124.040 124.487 -0.447 RESID 43 (L): C 175.290 175.290 176.198 -0.908 RESID 43 (L): CA 52.980 52.980 53.762 -0.782 RESID 43 (L): CB 45.790 45.790 44.599 1.191 RESID 43 (L): H 8.820 8.820 8.773 0.047 RESID 44 (I): N 121.920 121.920 119.971 1.949 RESID 44 (I): HA 4.992 4.992 4.950 0.042 RESID 44 (I): C 176.060 176.060 174.315 1.745 RESID 44 (I): CA 58.980 58.980 60.262 -1.282 RESID 44 (I): CB 41.420 41.420 41.740 -0.320 RESID 44 (I): H 9.030 9.030 8.865 0.165 RESID 45 (F): N 125.390 125.390 125.207 0.183 RESID 45 (F): HA 5.045 5.045 4.943 0.102 RESID 45 (F): C 174.470 174.470 174.307 0.163 RESID 45 (F): CA 57.020 57.020 57.431 -0.411 RESID 45 (F): CB 43.760 43.760 43.708 0.052 RESID 45 (F): H 8.830 8.830 9.247 -0.417 RESID 46 (A): N 132.200 132.200 128.172 4.028 RESID 46 (A): HA 3.690 3.690 3.639 0.051 RESID 46 (A): C 177.290 177.290 178.496 -1.206 RESID 46 (A): CA 52.540 52.540 52.294 0.246 RESID 46 (A): CB 16.570 16.570 17.008 -0.438 RESID 46 (A): H 8.810 8.810 8.465 0.345 RESID 47 (G): N 102.340 102.340 102.840 -0.500 RESID 47 (G): C 173.810 173.810 174.446 -0.636 RESID 47 (G): CA 45.350 45.350 45.321 0.029 RESID 47 (G): H 8.130 8.130 8.590 -0.460 RESID 48 (K): N 121.570 121.570 121.138 0.432 RESID 48 (K): HA 4.622 4.622 4.573 0.049 RESID 48 (K): C 174.700 174.700 175.362 -0.662 RESID 48 (K): CA 54.550 54.550 54.975 -0.425 RESID 48 (K): CB 34.530 34.530 34.401 0.129 RESID 48 (K): H 7.980 7.980 7.915 0.065 RESID 49 (Q): N 122.410 122.410 123.281 -0.871 RESID 49 (Q): HA 4.560 4.560 4.423 0.137 RESID 49 (Q): C 175.670 175.670 175.840 -0.170 RESID 49 (Q): CA 55.740 55.740 55.995 -0.255 RESID 49 (Q): CB 29.000 29.000 29.515 -0.515 RESID 49 (Q): H 8.600 8.600 8.587 0.013 RESID 50 (L): N 125.520 125.520 128.618 -3.098 RESID 50 (L): HA 4.090 4.090 3.926 0.164 RESID 50 (L): C 176.660 176.660 176.152 0.508 RESID 50 (L): CA 54.240 54.240 54.487 -0.247 RESID 50 (L): CB 41.570 41.570 42.215 -0.645 RESID 50 (L): H 8.530 8.530 8.166 0.364 RESID 51 (E): N 122.940 122.940 122.601 0.339 RESID 51 (E): HA 4.488 4.488 4.515 -0.027 RESID 51 (E): C 175.870 175.870 177.059 -1.189 RESID 51 (E): CA 55.960 55.960 55.519 0.441 RESID 51 (E): CB 31.570 31.570 31.494 0.076 RESID 51 (E): H 8.400 8.400 8.313 0.087 RESID 52 (D): N 120.030 120.030 124.671 -4.641 RESID 52 (D): HA 4.359 4.359 4.384 -0.025 RESID 52 (D): C 177.330 177.330 177.902 -0.572 RESID 52 (D): CA 56.960 56.960 58.086 -1.126 RESID 52 (D): CB 40.850 40.850 40.718 0.132 RESID 52 (D): H 8.160 8.160 8.921 -0.761 RESID 53 (G): N 106.660 106.660 104.482 2.178 RESID 53 (G): C 174.870 174.870 174.080 0.790 RESID 53 (G): CA 45.170 45.170 44.880 0.290 RESID 53 (G): H 9.390 9.390 8.435 0.955 RESID 54 (R): N 119.050 119.050 119.800 -0.750 RESID 54 (R): HA 4.695 4.695 4.740 -0.045 RESID 54 (R): C 175.350 175.350 175.094 0.256 RESID 54 (R): CA 54.390 54.390 53.899 0.491 RESID 54 (R): CB 32.650 32.650 34.122 -1.472 RESID 54 (R): H 7.460 7.460 7.454 0.006 RESID 55 (T): N 108.400 108.400 111.348 -2.948 RESID 55 (T): HA 5.240 5.240 5.050 0.190 RESID 55 (T): C 176.560 176.560 176.472 0.088 RESID 55 (T): CA 59.690 59.690 60.266 -0.576 RESID 55 (T): CB 72.260 72.260 71.169 1.091 RESID 55 (T): H 8.730 8.730 8.965 -0.235 RESID 56 (L): N 117.920 117.920 122.113 -4.193 RESID 56 (L): HA 4.060 4.060 3.950 0.110 RESID 56 (L): C 180.810 180.810 178.900 1.910 RESID 56 (L): CA 58.710 58.710 58.387 0.323 RESID 56 (L): CB 40.370 40.370 41.447 -1.077 RESID 56 (L): H 8.140 8.140 8.863 -0.723 RESID 57 (S): N 113.330 113.330 113.811 -0.481 RESID 57 (S): HA 4.370 4.370 4.234 0.136 RESID 57 (S): C 178.310 178.310 177.093 1.217 RESID 57 (S): CA 61.080 61.080 61.017 0.063 RESID 57 (S): CB 62.530 62.530 62.569 -0.039 RESID 57 (S): H 8.470 8.470 7.919 0.551 RESID 58 (D): N 124.190 124.190 123.206 0.984 RESID 58 (D): HA 4.296 4.296 4.221 0.075 RESID 58 (D): C 177.400 177.400 177.602 -0.202 RESID 58 (D): CA 57.180 57.180 57.072 0.108 RESID 58 (D): CB 40.100 40.100 40.571 -0.471 RESID 58 (D): H 7.930 7.930 7.901 0.029 RESID 59 (Y): N 115.510 115.510 115.155 0.355 RESID 59 (Y): HA 4.670 4.670 4.573 0.097 RESID 59 (Y): C 174.700 174.700 174.623 0.077 RESID 59 (Y): CA 58.250 58.250 57.731 0.519 RESID 59 (Y): CB 40.070 40.070 37.960 2.110 RESID 59 (Y): H 7.250 7.250 7.543 -0.293 RESID 60 (N): N 115.900 115.900 114.206 1.694 RESID 60 (N): HA 4.355 4.355 4.401 -0.046 RESID 60 (N): C 174.340 174.340 174.492 -0.152 RESID 60 (N): CA 54.120 54.120 54.604 -0.484 RESID 60 (N): CB 37.410 37.410 37.204 0.206 RESID 60 (N): H 8.150 8.150 7.685 0.465 RESID 61 (I): N 118.600 118.600 119.690 -1.090 RESID 61 (I): HA 3.393 3.393 3.861 -0.468 RESID 61 (I): C 174.610 174.610 175.503 -0.893 RESID 61 (I): CA 62.420 62.420 60.687 1.734 RESID 61 (I): CB 36.740 36.740 36.509 0.231 RESID 61 (I): H 7.250 7.250 7.944 -0.694 RESID 62 (Q): N 124.740 124.740 124.707 0.033 RESID 62 (Q): HA 4.506 4.506 4.519 -0.013 RESID 62 (Q): C 175.970 175.970 175.870 0.100 RESID 62 (Q): CA 53.660 53.660 54.274 -0.614 RESID 62 (Q): CB 31.650 31.650 31.010 0.640 RESID 62 (Q): H 7.610 7.610 8.222 -0.612 RESID 63 (K): N 120.300 120.300 121.387 -1.087 RESID 63 (K): HA 4.001 4.001 3.967 0.034 RESID 63 (K): C 175.810 175.810 176.651 -0.841 RESID 63 (K): CA 57.790 57.790 57.369 0.421 RESID 63 (K): CB 32.650 32.650 32.315 0.335 RESID 63 (K): H 8.490 8.490 8.526 -0.036 RESID 64 (E): N 113.950 113.950 116.565 -2.615 RESID 64 (E): HA 3.465 3.465 2.986 0.479 RESID 64 (E): C 175.250 175.250 175.162 0.088 RESID 64 (E): CA 57.890 57.890 57.896 -0.006 RESID 64 (E): CB 25.900 25.900 28.592 -2.692 RESID 64 (E): H 9.280 9.280 8.815 0.465 RESID 65 (S): N 114.730 114.730 114.564 0.166 RESID 65 (S): HA 4.640 4.640 4.419 0.221 RESID 65 (S): C 172.160 172.160 173.630 -1.470 RESID 65 (S): CA 60.890 60.890 58.836 2.054 RESID 65 (S): CB 64.910 64.910 64.035 0.875 RESID 65 (S): H 7.670 7.670 7.398 0.272 RESID 66 (T): N 117.110 117.110 119.876 -2.766 RESID 66 (T): HA 5.270 5.270 5.182 0.088 RESID 66 (T): C 173.950 173.950 173.904 0.046 RESID 66 (T): CA 62.340 62.340 61.920 0.420 RESID 66 (T): CB 70.080 70.080 70.064 0.016 RESID 66 (T): H 8.730 8.730 8.369 0.361 RESID 67 (L): N 127.110 127.110 126.272 0.838 RESID 67 (L): HA 5.060 5.060 4.921 0.139 RESID 67 (L): C 175.770 175.770 175.166 0.604 RESID 67 (L): CA 53.900 53.900 53.630 0.270 RESID 67 (L): CB 44.260 44.260 44.448 -0.188 RESID 67 (L): H 9.410 9.410 8.959 0.451 RESID 68 (H): N 118.380 118.380 120.679 -2.299 RESID 68 (H): HA 5.240 5.240 5.170 0.070 RESID 68 (H): C 173.150 173.150 173.667 -0.517 RESID 68 (H): CA 55.000 55.000 53.741 1.259 RESID 68 (H): CB 30.530 30.530 32.689 -2.159 RESID 68 (H): H 9.230 9.230 8.549 0.681 RESID 69 (L): N 124.460 124.460 129.895 -5.435 RESID 69 (L): HA 5.190 5.190 5.117 0.073 RESID 69 (L): C 175.270 175.270 174.595 0.675 RESID 69 (L): CA 53.890 53.890 53.494 0.396 RESID 69 (L): CB 44.380 44.380 44.515 -0.135 RESID 69 (L): H 8.340 8.340 8.301 0.039 RESID 70 (V): N 126.940 126.940 122.623 4.317 RESID 70 (V): HA 4.350 4.350 4.498 -0.148 RESID 70 (V): C 174.000 174.000 173.475 0.525 RESID 70 (V): CA 60.800 60.800 60.672 0.128 RESID 70 (V): CB 34.910 34.910 35.441 -0.531 RESID 70 (V): H 9.200 9.200 8.945 0.255 RESID 71 (L): N 123.130 123.130 124.471 -1.341 RESID 71 (L): HA 5.060 5.060 5.162 -0.102 RESID 71 (L): C 177.830 177.830 177.140 0.690 RESID 71 (L): CA 53.940 53.940 53.148 0.792 RESID 71 (L): CB 42.850 42.850 43.722 -0.872 RESID 71 (L): H 8.120 8.120 8.309 -0.189 RESID 72 (R): N 123.490 123.490 122.605 0.885 RESID 72 (R): HA 4.301 4.301 4.309 -0.008 RESID 72 (R): C 175.350 175.350 175.940 -0.590 RESID 72 (R): CA 55.610 55.610 56.231 -0.621 RESID 72 (R): CB 31.350 31.350 30.822 0.528 RESID 72 (R): H 8.580 8.580 8.323 0.257 N HA C CA CB H RESID 3 (I): 1.308 -0.207 -1.003 0.239 0.133 0.181 RESID 4 (F): -0.966 -0.071 0.134 0.594 -0.306 0.364 RESID 5 (V): -0.077 -0.227 -0.292 -0.744 -0.809 -0.102 RESID 6 (K): -0.446 -0.054 0.307 -0.281 0.031 -0.469 RESID 7 (T): -0.637 0.382 0.091 -0.619 0.558 0.108 RESID 8 (L): -0.137 -0.049 0.745 0.696 0.388 0.095 RESID 9 (T): -4.130 0.073 0.049 -0.393 0.187 0.028 RESID 10 (G): -2.016 ----- 0.562 0.541 ----- 0.123 RESID 11 (K): 0.593 -0.314 0.766 1.151 -1.450 -0.768 RESID 12 (T): 0.643 -0.206 0.105 0.752 -0.273 0.232 RESID 13 (I): 4.564 -0.122 0.755 0.440 -0.723 0.339 RESID 14 (T): 0.770 -0.528 0.224 0.112 -0.891 0.198 RESID 15 (L): 1.756 0.026 -0.323 -0.768 1.303 -0.210 RESID 16 (E): -1.294 0.237 -0.202 -0.741 -0.223 -0.594 RESID 17 (V): -3.067 -0.339 -0.812 -0.653 0.518 -0.063 RESID 18 (E): -4.450 0.284 0.939 -0.087 -0.133 -0.239 RESID 19 (P): ----- -0.008 -2.452 -0.346 0.017 ----- RESID 20 (S): -5.427 0.069 0.071 -0.835 0.602 -0.942 RESID 21 (D): -1.388 0.035 0.264 0.089 -0.565 0.296 RESID 22 (T): -4.846 0.297 0.515 -2.069 0.412 -0.316 RESID 23 (I): -1.719 -0.149 0.977 -0.828 -1.934 -0.555 RESID 24 (E): -0.734 0.011 0.076 0.341 -1.195 1.424 RESID 25 (N): 2.403 0.036 0.580 -0.272 -0.445 0.119 RESID 26 (V): 1.611 -0.201 0.049 0.798 -0.724 -0.498 RESID 27 (K): -0.340 0.281 1.862 0.254 1.591 0.321 RESID 28 (A): -0.047 -0.092 1.409 0.662 -0.829 -0.212 RESID 29 (K): -0.082 0.191 1.373 0.149 0.933 -0.289 RESID 30 (I): 0.667 -0.083 1.103 0.050 -1.043 -0.317 RESID 31 (Q): 3.645 -0.109 0.862 1.115 -0.783 0.799 RESID 32 (D): -0.428 -0.015 -1.028 0.310 -0.387 -0.177 RESID 33 (K): -4.024 0.173 -0.569 -0.342 1.197 -0.333 RESID 34 (E): 0.053 0.127 0.980 -0.716 1.076 0.297 RESID 35 (G): 0.183 ----- -0.585 0.408 ----- 0.789 RESID 36 (I): -1.625 0.055 -0.669 1.239 3.823 -1.563 RESID 37 (P): ----- 0.087 0.518 -0.570 0.374 ----- RESID 38 (P): ----- -0.206 -0.037 1.162 0.838 ----- RESID 39 (D): -5.084 0.065 -0.634 -1.486 -0.942 -0.254 RESID 40 (Q): -1.008 0.200 -0.799 -1.077 0.381 -0.043 RESID 41 (Q): -1.852 0.098 1.438 -0.718 2.246 -0.021 RESID 42 (R): 1.512 -0.142 -0.304 1.241 -1.490 0.011 RESID 43 (L): -0.447 ----- -0.908 -0.782 1.191 0.047 RESID 44 (I): 1.949 0.042 1.745 -1.282 -0.320 0.165 RESID 45 (F): 0.183 0.102 0.163 -0.411 0.052 -0.417 RESID 46 (A): 4.028 0.051 -1.206 0.246 -0.438 0.345 RESID 47 (G): -0.500 ----- -0.636 0.029 ----- -0.460 RESID 48 (K): 0.432 0.049 -0.662 -0.425 0.129 0.065 RESID 49 (Q): -0.871 0.137 -0.170 -0.255 -0.515 0.013 RESID 50 (L): -3.098 0.164 0.508 -0.247 -0.645 0.364 RESID 51 (E): 0.339 -0.027 -1.189 0.441 0.076 0.087 RESID 52 (D): -4.641 -0.025 -0.572 -1.126 0.132 -0.761 RESID 53 (G): 2.178 ----- 0.790 0.290 ----- 0.955 RESID 54 (R): -0.750 -0.045 0.256 0.491 -1.472 0.006 RESID 55 (T): -2.948 0.190 0.088 -0.576 1.091 -0.235 RESID 56 (L): -4.193 0.110 1.910 0.323 -1.077 -0.723 RESID 57 (S): -0.481 0.136 1.217 0.063 -0.039 0.551 RESID 58 (D): 0.984 0.075 -0.202 0.108 -0.471 0.029 RESID 59 (Y): 0.355 0.097 0.077 0.519 2.110 -0.293 RESID 60 (N): 1.694 -0.046 -0.152 -0.484 0.206 0.465 RESID 61 (I): -1.090 -0.468 -0.893 1.734 0.231 -0.694 RESID 62 (Q): 0.033 -0.013 0.100 -0.614 0.640 -0.612 RESID 63 (K): -1.087 0.034 -0.841 0.421 0.335 -0.036 RESID 64 (E): -2.615 0.479 0.088 -0.006 -2.692 0.465 RESID 65 (S): 0.166 0.221 -1.470 2.054 0.875 0.272 RESID 66 (T): -2.766 0.088 0.046 0.420 0.016 0.361 RESID 67 (L): 0.838 0.139 0.604 0.270 -0.188 0.451 RESID 68 (H): -2.299 0.070 -0.517 1.259 -2.159 0.681 RESID 69 (L): -5.435 0.073 0.675 0.396 -0.135 0.039 RESID 70 (V): 4.317 -0.148 0.525 0.128 -0.531 0.255 RESID 71 (L): -1.341 -0.102 0.690 0.792 -0.872 -0.189 RESID 72 (R): 0.885 -0.008 -0.590 -0.621 0.528 0.257 DATA CS_STAT_INFO N RMS: 2.379 ppm Count: 68 Average Difference: 0.576 +/- 2.325 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 74 Average Difference: -0.038 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.827 ppm Count: 71 Average Difference: -0.093 +/- 0.827 ppm DATA CS_STAT_INFO CA RMS: 0.759 ppm Count: 71 Average Difference: -0.039 +/- 0.764 ppm DATA CS_STAT_INFO CB RMS: 1.041 ppm Count: 67 Average Difference: 0.047 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 68 Average Difference: 0.004 +/- 0.480 ppm ############################################################################ For conformer 261: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 123.302 -0.082 RESID 2 (Q): HA 5.249 5.249 5.284 -0.035 RESID 2 (Q): C 175.920 175.920 174.412 1.508 RESID 2 (Q): CA 55.080 55.080 54.471 0.609 RESID 2 (Q): CB 30.760 30.760 30.774 -0.014 RESID 2 (Q): H 8.900 8.900 8.671 0.229 RESID 3 (I): N 115.340 115.340 120.293 -4.953 RESID 3 (I): HA 4.213 4.213 4.668 -0.455 RESID 3 (I): C 172.450 172.450 173.636 -1.186 RESID 3 (I): CA 59.570 59.570 58.755 0.815 RESID 3 (I): CB 42.210 42.210 41.494 0.716 RESID 3 (I): H 8.320 8.320 8.156 0.164 RESID 4 (F): N 118.110 118.110 120.575 -2.465 RESID 4 (F): HA 5.630 5.630 5.288 0.342 RESID 4 (F): C 175.320 175.320 175.198 0.122 RESID 4 (F): CA 55.210 55.210 55.637 -0.427 RESID 4 (F): CB 41.480 41.480 41.604 -0.124 RESID 4 (F): H 8.610 8.610 8.631 -0.021 RESID 5 (V): N 121.000 121.000 122.739 -1.739 RESID 5 (V): HA 4.725 4.725 4.786 -0.061 RESID 5 (V): C 174.870 174.870 175.143 -0.273 RESID 5 (V): CA 60.620 60.620 61.248 -0.628 RESID 5 (V): CB 34.230 34.230 32.792 1.438 RESID 5 (V): H 9.300 9.300 9.355 -0.055 RESID 6 (K): N 127.520 127.520 130.299 -2.779 RESID 6 (K): HA 5.367 5.367 5.062 0.305 RESID 6 (K): C 177.140 177.140 176.554 0.586 RESID 6 (K): CA 54.520 54.520 54.311 0.209 RESID 6 (K): CB 35.050 35.050 34.020 1.030 RESID 6 (K): H 8.820 8.820 9.244 -0.424 RESID 7 (T): N 115.400 115.400 119.320 -3.920 RESID 7 (T): HA 4.970 4.970 4.710 0.260 RESID 7 (T): C 176.910 176.910 176.081 0.829 RESID 7 (T): CA 60.470 60.470 61.119 -0.649 RESID 7 (T): CB 70.630 70.630 70.246 0.384 RESID 7 (T): H 8.730 8.730 8.984 -0.254 RESID 8 (L): N 121.330 121.330 122.351 -1.021 RESID 8 (L): HA 4.310 4.310 4.267 0.043 RESID 8 (L): C 178.800 178.800 177.403 1.397 RESID 8 (L): CA 57.580 57.580 57.618 -0.038 RESID 8 (L): CB 41.970 41.970 42.025 -0.055 RESID 8 (L): H 9.100 9.100 8.559 0.541 RESID 9 (T): N 105.590 105.590 109.209 -3.619 RESID 9 (T): HA 4.428 4.428 4.394 0.034 RESID 9 (T): C 175.520 175.520 175.432 0.088 RESID 9 (T): CA 61.400 61.400 61.128 0.272 RESID 9 (T): CB 69.140 69.140 68.919 0.221 RESID 9 (T): H 7.630 7.630 7.467 0.163 RESID 10 (G): N 108.890 108.890 110.259 -1.369 RESID 10 (G): C 174.070 174.070 174.442 -0.372 RESID 10 (G): CA 45.460 45.460 45.580 -0.120 RESID 10 (G): H 7.810 7.810 8.125 -0.315 RESID 11 (K): N 121.600 121.600 121.143 0.457 RESID 11 (K): HA 4.361 4.361 4.473 -0.112 RESID 11 (K): C 175.940 175.940 175.636 0.304 RESID 11 (K): CA 56.280 56.280 54.790 1.490 RESID 11 (K): CB 33.200 33.200 33.032 0.168 RESID 11 (K): H 7.280 7.280 7.669 -0.389 RESID 12 (T): N 120.440 120.440 119.705 0.735 RESID 12 (T): HA 5.046 5.046 4.955 0.091 RESID 12 (T): C 174.320 174.320 174.635 -0.315 RESID 12 (T): CA 62.390 62.390 62.158 0.231 RESID 12 (T): CB 69.910 69.910 69.628 0.282 RESID 12 (T): H 8.650 8.650 8.280 0.370 RESID 13 (I): N 127.110 127.110 128.399 -1.289 RESID 13 (I): HA 4.544 4.544 4.446 0.098 RESID 13 (I): C 175.220 175.220 175.385 -0.165 RESID 13 (I): CA 59.980 59.980 60.516 -0.536 RESID 13 (I): CB 40.950 40.950 40.873 0.077 RESID 13 (I): H 9.450 9.450 9.235 0.215 RESID 14 (T): N 121.520 121.520 123.229 -1.709 RESID 14 (T): HA 4.964 4.964 4.830 0.134 RESID 14 (T): C 173.790 173.790 174.026 -0.236 RESID 14 (T): CA 61.940 61.940 62.554 -0.614 RESID 14 (T): CB 69.650 69.650 69.486 0.164 RESID 14 (T): H 8.710 8.710 8.486 0.224 RESID 15 (L): N 124.800 124.800 127.445 -2.645 RESID 15 (L): HA 4.780 4.780 4.665 0.115 RESID 15 (L): C 174.670 174.670 175.569 -0.899 RESID 15 (L): CA 52.830 52.830 53.362 -0.532 RESID 15 (L): CB 47.070 47.070 44.951 2.119 RESID 15 (L): H 8.710 8.710 8.392 0.318 RESID 16 (E): N 122.160 122.160 121.310 0.850 RESID 16 (E): HA 4.917 4.917 5.152 -0.235 RESID 16 (E): C 175.860 175.860 175.515 0.345 RESID 16 (E): CA 54.820 54.820 54.786 0.034 RESID 16 (E): CB 29.450 29.450 31.297 -1.847 RESID 16 (E): H 8.140 8.140 8.512 -0.372 RESID 17 (V): N 117.210 117.210 119.207 -1.997 RESID 17 (V): HA 4.714 4.714 4.869 -0.155 RESID 17 (V): C 174.160 174.160 175.042 -0.882 RESID 17 (V): CA 58.430 58.430 59.358 -0.928 RESID 17 (V): CB 36.400 36.400 35.362 1.038 RESID 17 (V): H 8.900 8.900 8.752 0.148 RESID 18 (E): N 118.990 118.990 122.890 -3.900 RESID 18 (E): HA 5.079 5.079 4.792 0.287 RESID 18 (E): C 176.160 176.160 175.575 0.585 RESID 18 (E): CA 52.720 52.720 52.684 0.035 RESID 18 (E): CB 30.310 30.310 29.700 0.610 RESID 18 (E): H 8.640 8.640 9.028 -0.388 RESID 19 (P): HA 4.141 4.141 4.211 -0.070 RESID 19 (P): C 175.310 175.310 177.381 -2.071 RESID 19 (P): CA 65.470 65.470 65.767 -0.297 RESID 19 (P): CB 31.950 31.950 31.811 0.139 RESID 20 (S): N 103.400 103.400 108.645 -5.245 RESID 20 (S): HA 4.370 4.370 4.233 0.137 RESID 20 (S): C 174.660 174.660 174.274 0.386 RESID 20 (S): CA 57.400 57.400 58.813 -1.413 RESID 20 (S): CB 63.370 63.370 62.548 0.822 RESID 20 (S): H 7.040 7.040 8.316 -1.276 RESID 21 (D): N 123.480 123.480 124.229 -0.749 RESID 21 (D): HA 4.695 4.695 4.824 -0.129 RESID 21 (D): C 176.360 176.360 175.836 0.524 RESID 21 (D): CA 55.700 55.700 54.752 0.949 RESID 21 (D): CB 40.800 40.800 41.933 -1.133 RESID 21 (D): H 8.030 8.030 8.053 -0.023 RESID 22 (T): N 108.800 108.800 113.150 -4.350 RESID 22 (T): HA 4.920 4.920 4.684 0.236 RESID 22 (T): C 176.750 176.750 176.050 0.700 RESID 22 (T): CA 59.690 59.690 61.130 -1.440 RESID 22 (T): CB 71.200 71.200 70.348 0.852 RESID 22 (T): H 7.900 7.900 8.324 -0.424 RESID 23 (I): N 121.190 121.190 121.883 -0.693 RESID 23 (I): HA 3.657 3.657 3.782 -0.125 RESID 23 (I): C 179.040 179.040 177.914 1.126 RESID 23 (I): CA 62.260 62.260 63.344 -1.084 RESID 23 (I): CB 34.350 34.350 36.359 -2.009 RESID 23 (I): H 8.560 8.560 8.524 0.036 RESID 24 (E): N 120.830 120.830 120.629 0.201 RESID 24 (E): HA 3.917 3.917 3.973 -0.056 RESID 24 (E): C 178.640 178.640 178.499 0.141 RESID 24 (E): CA 60.220 60.220 59.901 0.319 RESID 24 (E): CB 28.280 28.280 29.307 -1.027 RESID 24 (E): H 9.760 9.760 8.326 1.434 RESID 25 (N): N 120.570 120.570 117.168 3.402 RESID 25 (N): HA 4.525 4.525 4.549 -0.024 RESID 25 (N): C 178.380 178.380 177.883 0.497 RESID 25 (N): CA 56.060 56.060 55.670 0.390 RESID 25 (N): CB 38.450 38.450 38.658 -0.208 RESID 25 (N): H 7.920 7.920 7.614 0.306 RESID 26 (V): N 121.710 121.710 121.169 0.541 RESID 26 (V): HA 3.397 3.397 3.671 -0.274 RESID 26 (V): C 177.950 177.950 177.561 0.389 RESID 26 (V): CA 67.660 67.660 66.251 1.409 RESID 26 (V): CB 30.840 30.840 31.209 -0.369 RESID 26 (V): H 8.070 8.070 7.988 0.082 RESID 27 (K): N 118.860 118.860 120.637 -1.777 RESID 27 (K): HA 4.580 4.580 4.215 0.365 RESID 27 (K): C 180.550 180.550 179.173 1.377 RESID 27 (K): CA 59.250 59.250 59.925 -0.675 RESID 27 (K): CB 33.730 33.730 32.193 1.537 RESID 27 (K): H 8.560 8.560 8.242 0.318 RESID 28 (A): N 123.440 123.440 120.285 3.155 RESID 28 (A): HA 4.160 4.160 4.214 -0.054 RESID 28 (A): C 180.300 180.300 179.053 1.247 RESID 28 (A): CA 55.370 55.370 54.647 0.723 RESID 28 (A): CB 17.710 17.710 18.538 -0.828 RESID 28 (A): H 8.060 8.060 8.364 -0.304 RESID 29 (K): N 119.940 119.940 119.890 0.050 RESID 29 (K): HA 4.207 4.207 4.086 0.121 RESID 29 (K): C 180.320 180.320 179.255 1.065 RESID 29 (K): CA 59.650 59.650 59.218 0.432 RESID 29 (K): CB 33.290 33.290 32.313 0.977 RESID 29 (K): H 7.850 7.850 7.394 0.456 RESID 30 (I): N 121.080 121.080 121.305 -0.225 RESID 30 (I): HA 3.507 3.507 3.592 -0.085 RESID 30 (I): C 178.310 178.310 177.321 0.989 RESID 30 (I): CA 66.150 66.150 65.275 0.875 RESID 30 (I): CB 36.800 36.800 37.714 -0.914 RESID 30 (I): H 8.280 8.280 8.332 -0.053 RESID 31 (Q): N 123.490 123.490 120.763 2.727 RESID 31 (Q): HA 3.829 3.829 4.034 -0.205 RESID 31 (Q): C 178.890 178.890 178.379 0.511 RESID 31 (Q): CA 60.000 60.000 59.197 0.803 RESID 31 (Q): CB 27.720 27.720 28.576 -0.856 RESID 31 (Q): H 8.580 8.580 8.485 0.095 RESID 32 (D): N 119.360 119.360 119.085 0.275 RESID 32 (D): HA 4.354 4.354 4.430 -0.076 RESID 32 (D): C 177.250 177.250 178.048 -0.798 RESID 32 (D): CA 57.190 57.190 56.771 0.419 RESID 32 (D): CB 40.580 40.580 40.853 -0.273 RESID 32 (D): H 8.010 8.010 8.305 -0.295 RESID 33 (K): N 115.130 115.130 118.253 -3.123 RESID 33 (K): HA 4.337 4.337 4.239 0.098 RESID 33 (K): C 177.870 177.870 178.417 -0.547 RESID 33 (K): CA 58.050 58.050 58.427 -0.377 RESID 33 (K): CB 34.170 34.170 33.512 0.658 RESID 33 (K): H 7.430 7.430 7.426 0.004 RESID 34 (E): N 113.870 113.870 115.446 -1.576 RESID 34 (E): HA 4.625 4.625 4.446 0.179 RESID 34 (E): C 177.840 177.840 177.365 0.475 RESID 34 (E): CA 55.170 55.170 56.234 -1.064 RESID 34 (E): CB 32.660 32.660 30.873 1.787 RESID 34 (E): H 8.740 8.740 8.325 0.415 RESID 35 (G): N 108.650 108.650 108.805 -0.155 RESID 35 (G): C 173.960 173.960 174.220 -0.260 RESID 35 (G): CA 46.080 46.080 45.749 0.331 RESID 35 (G): H 8.530 8.530 8.312 0.218 RESID 36 (I): N 119.880 119.880 122.631 -2.751 RESID 36 (I): HA 4.445 4.445 4.357 0.088 RESID 36 (I): C 173.590 173.590 174.573 -0.983 RESID 36 (I): CA 57.750 57.750 57.788 -0.038 RESID 36 (I): CB 40.580 40.580 38.864 1.716 RESID 36 (I): H 6.150 6.150 7.659 -1.509 RESID 37 (P): HA 4.634 4.634 4.499 0.135 RESID 37 (P): C 176.940 176.940 176.296 0.644 RESID 37 (P): CA 61.660 61.660 61.758 -0.098 RESID 37 (P): CB 31.850 31.850 30.991 0.859 RESID 38 (P): HA 4.117 4.117 4.285 -0.168 RESID 38 (P): C 178.320 178.320 177.970 0.350 RESID 38 (P): CA 66.260 66.260 65.313 0.947 RESID 38 (P): CB 32.890 32.890 31.891 0.999 RESID 39 (D): N 113.380 113.380 116.158 -2.778 RESID 39 (D): HA 4.430 4.430 4.319 0.111 RESID 39 (D): C 177.090 177.090 177.305 -0.215 RESID 39 (D): CA 55.640 55.640 56.673 -1.033 RESID 39 (D): CB 39.540 39.540 39.156 0.384 RESID 39 (D): H 8.550 8.550 8.855 -0.305 RESID 40 (Q): N 116.780 116.780 118.602 -1.822 RESID 40 (Q): HA 4.464 4.464 4.308 0.156 RESID 40 (Q): C 175.380 175.380 175.647 -0.267 RESID 40 (Q): CA 55.640 55.640 56.242 -0.602 RESID 40 (Q): CB 30.140 30.140 30.098 0.042 RESID 40 (Q): H 7.820 7.820 7.637 0.183 RESID 41 (Q): N 117.720 117.720 120.163 -2.443 RESID 41 (Q): HA 4.244 4.244 4.088 0.156 RESID 41 (Q): C 176.300 176.300 175.288 1.012 RESID 41 (Q): CA 56.470 56.470 57.308 -0.838 RESID 41 (Q): CB 31.650 31.650 28.822 2.828 RESID 41 (Q): H 7.480 7.480 7.477 0.003 RESID 42 (R): N 122.680 122.680 122.299 0.381 RESID 42 (R): HA 4.500 4.500 4.613 -0.113 RESID 42 (R): C 174.050 174.050 174.386 -0.336 RESID 42 (R): CA 55.050 55.050 54.782 0.268 RESID 42 (R): CB 31.750 31.750 33.334 -1.584 RESID 42 (R): H 8.530 8.530 8.498 0.032 RESID 43 (L): N 124.040 124.040 124.824 -0.784 RESID 43 (L): C 175.290 175.290 175.370 -0.080 RESID 43 (L): CA 52.980 52.980 53.928 -0.948 RESID 43 (L): CB 45.790 45.790 43.139 2.651 RESID 43 (L): H 8.820 8.820 8.872 -0.052 RESID 44 (I): N 121.920 121.920 123.577 -1.657 RESID 44 (I): HA 4.992 4.992 4.695 0.297 RESID 44 (I): C 176.060 176.060 173.939 2.121 RESID 44 (I): CA 58.980 58.980 59.438 -0.458 RESID 44 (I): CB 41.420 41.420 39.591 1.829 RESID 44 (I): H 9.030 9.030 9.292 -0.262 RESID 45 (F): N 125.390 125.390 127.559 -2.169 RESID 45 (F): HA 5.045 5.045 4.976 0.069 RESID 45 (F): C 174.470 174.470 174.279 0.191 RESID 45 (F): CA 57.020 57.020 56.074 0.946 RESID 45 (F): CB 43.760 43.760 42.636 1.124 RESID 45 (F): H 8.830 8.830 9.134 -0.304 RESID 46 (A): N 132.200 132.200 131.130 1.070 RESID 46 (A): HA 3.690 3.690 3.703 -0.013 RESID 46 (A): C 177.290 177.290 177.536 -0.246 RESID 46 (A): CA 52.540 52.540 52.489 0.051 RESID 46 (A): CB 16.570 16.570 16.370 0.199 RESID 46 (A): H 8.810 8.810 8.823 -0.013 RESID 47 (G): N 102.340 102.340 103.620 -1.280 RESID 47 (G): C 173.810 173.810 173.986 -0.176 RESID 47 (G): CA 45.350 45.350 45.122 0.228 RESID 47 (G): H 8.130 8.130 8.472 -0.342 RESID 48 (K): N 121.570 121.570 120.022 1.548 RESID 48 (K): HA 4.622 4.622 4.621 0.001 RESID 48 (K): C 174.700 174.700 174.959 -0.259 RESID 48 (K): CA 54.550 54.550 54.647 -0.097 RESID 48 (K): CB 34.530 34.530 34.334 0.196 RESID 48 (K): H 7.980 7.980 7.597 0.383 RESID 49 (Q): N 122.410 122.410 125.344 -2.934 RESID 49 (Q): HA 4.560 4.560 4.282 0.278 RESID 49 (Q): C 175.670 175.670 175.432 0.238 RESID 49 (Q): CA 55.740 55.740 55.977 -0.237 RESID 49 (Q): CB 29.000 29.000 29.231 -0.231 RESID 49 (Q): H 8.600 8.600 8.579 0.021 RESID 50 (L): N 125.520 125.520 129.341 -3.821 RESID 50 (L): HA 4.090 4.090 4.311 -0.221 RESID 50 (L): C 176.660 176.660 175.772 0.888 RESID 50 (L): CA 54.240 54.240 53.758 0.483 RESID 50 (L): CB 41.570 41.570 42.069 -0.499 RESID 50 (L): H 8.530 8.530 8.887 -0.357 RESID 51 (E): N 122.940 122.940 124.026 -1.086 RESID 51 (E): HA 4.488 4.488 4.337 0.151 RESID 51 (E): C 175.870 175.870 177.436 -1.566 RESID 51 (E): CA 55.960 55.960 55.807 0.152 RESID 51 (E): CB 31.570 31.570 31.719 -0.149 RESID 51 (E): H 8.400 8.400 8.483 -0.083 RESID 52 (D): N 120.030 120.030 126.739 -6.709 RESID 52 (D): HA 4.359 4.359 4.456 -0.097 RESID 52 (D): C 177.330 177.330 177.830 -0.500 RESID 52 (D): CA 56.960 56.960 57.392 -0.432 RESID 52 (D): CB 40.850 40.850 40.546 0.304 RESID 52 (D): H 8.160 8.160 8.859 -0.699 RESID 53 (G): N 106.660 106.660 105.045 1.615 RESID 53 (G): C 174.870 174.870 173.900 0.970 RESID 53 (G): CA 45.170 45.170 44.636 0.534 RESID 53 (G): H 9.390 9.390 8.452 0.938 RESID 54 (R): N 119.050 119.050 120.257 -1.207 RESID 54 (R): HA 4.695 4.695 4.669 0.026 RESID 54 (R): C 175.350 175.350 174.686 0.664 RESID 54 (R): CA 54.390 54.390 54.309 0.081 RESID 54 (R): CB 32.650 32.650 32.468 0.182 RESID 54 (R): H 7.460 7.460 7.526 -0.066 RESID 55 (T): N 108.400 108.400 114.273 -5.873 RESID 55 (T): HA 5.240 5.240 5.050 0.190 RESID 55 (T): C 176.560 176.560 175.865 0.695 RESID 55 (T): CA 59.690 59.690 60.836 -1.146 RESID 55 (T): CB 72.260 72.260 70.391 1.869 RESID 55 (T): H 8.730 8.730 8.142 0.588 RESID 56 (L): N 117.920 117.920 122.105 -4.185 RESID 56 (L): HA 4.060 4.060 4.027 0.033 RESID 56 (L): C 180.810 180.810 178.692 2.118 RESID 56 (L): CA 58.710 58.710 58.467 0.243 RESID 56 (L): CB 40.370 40.370 41.207 -0.837 RESID 56 (L): H 8.140 8.140 8.798 -0.658 RESID 57 (S): N 113.330 113.330 114.164 -0.834 RESID 57 (S): HA 4.370 4.370 4.123 0.247 RESID 57 (S): C 178.310 178.310 176.976 1.334 RESID 57 (S): CA 61.080 61.080 61.345 -0.265 RESID 57 (S): CB 62.530 62.530 62.650 -0.120 RESID 57 (S): H 8.470 8.470 8.677 -0.207 RESID 58 (D): N 124.190 124.190 122.723 1.467 RESID 58 (D): HA 4.296 4.296 4.360 -0.064 RESID 58 (D): C 177.400 177.400 177.074 0.326 RESID 58 (D): CA 57.180 57.180 56.327 0.853 RESID 58 (D): CB 40.100 40.100 40.520 -0.420 RESID 58 (D): H 7.930 7.930 7.624 0.306 RESID 59 (Y): N 115.510 115.510 115.329 0.181 RESID 59 (Y): HA 4.670 4.670 4.501 0.169 RESID 59 (Y): C 174.700 174.700 174.966 -0.266 RESID 59 (Y): CA 58.250 58.250 57.790 0.460 RESID 59 (Y): CB 40.070 40.070 37.643 2.427 RESID 59 (Y): H 7.250 7.250 7.253 -0.003 RESID 60 (N): N 115.900 115.900 114.281 1.619 RESID 60 (N): HA 4.355 4.355 4.418 -0.063 RESID 60 (N): C 174.340 174.340 174.573 -0.233 RESID 60 (N): CA 54.120 54.120 53.845 0.275 RESID 60 (N): CB 37.410 37.410 36.756 0.654 RESID 60 (N): H 8.150 8.150 7.928 0.222 RESID 61 (I): N 118.600 118.600 120.230 -1.630 RESID 61 (I): HA 3.393 3.393 3.713 -0.320 RESID 61 (I): C 174.610 174.610 175.320 -0.710 RESID 61 (I): CA 62.420 62.420 62.464 -0.044 RESID 61 (I): CB 36.740 36.740 37.516 -0.776 RESID 61 (I): H 7.250 7.250 7.736 -0.486 RESID 62 (Q): N 124.740 124.740 125.239 -0.499 RESID 62 (Q): HA 4.506 4.506 4.765 -0.259 RESID 62 (Q): C 175.970 175.970 175.699 0.271 RESID 62 (Q): CA 53.660 53.660 52.850 0.810 RESID 62 (Q): CB 31.650 31.650 31.656 -0.006 RESID 62 (Q): H 7.610 7.610 7.876 -0.266 RESID 63 (K): N 120.300 120.300 120.383 -0.083 RESID 63 (K): HA 4.001 4.001 4.136 -0.135 RESID 63 (K): C 175.810 175.810 177.393 -1.583 RESID 63 (K): CA 57.790 57.790 57.949 -0.159 RESID 63 (K): CB 32.650 32.650 32.236 0.414 RESID 63 (K): H 8.490 8.490 8.598 -0.108 RESID 64 (E): N 113.950 113.950 118.554 -4.604 RESID 64 (E): HA 3.465 3.465 3.893 -0.428 RESID 64 (E): C 175.250 175.250 175.890 -0.640 RESID 64 (E): CA 57.890 57.890 57.625 0.265 RESID 64 (E): CB 25.900 25.900 28.069 -2.169 RESID 64 (E): H 9.280 9.280 9.057 0.223 RESID 65 (S): N 114.730 114.730 115.568 -0.838 RESID 65 (S): HA 4.640 4.640 4.640 0.000 RESID 65 (S): C 172.160 172.160 174.121 -1.961 RESID 65 (S): CA 60.890 60.890 59.991 0.899 RESID 65 (S): CB 64.910 64.910 64.005 0.905 RESID 65 (S): H 7.670 7.670 7.788 -0.118 RESID 66 (T): N 117.110 117.110 120.743 -3.633 RESID 66 (T): HA 5.270 5.270 5.100 0.170 RESID 66 (T): C 173.950 173.950 174.150 -0.200 RESID 66 (T): CA 62.340 62.340 62.117 0.223 RESID 66 (T): CB 70.080 70.080 70.028 0.052 RESID 66 (T): H 8.730 8.730 8.451 0.279 RESID 67 (L): N 127.110 127.110 126.603 0.507 RESID 67 (L): HA 5.060 5.060 4.881 0.179 RESID 67 (L): C 175.770 175.770 175.598 0.172 RESID 67 (L): CA 53.900 53.900 53.886 0.014 RESID 67 (L): CB 44.260 44.260 43.909 0.351 RESID 67 (L): H 9.410 9.410 9.221 0.189 RESID 68 (H): N 118.380 118.380 121.264 -2.884 RESID 68 (H): HA 5.240 5.240 5.162 0.078 RESID 68 (H): C 173.150 173.150 174.049 -0.899 RESID 68 (H): CA 55.000 55.000 55.268 -0.268 RESID 68 (H): CB 30.530 30.530 31.591 -1.062 RESID 68 (H): H 9.230 9.230 9.046 0.184 RESID 69 (L): N 124.460 124.460 129.302 -4.842 RESID 69 (L): HA 5.190 5.190 4.946 0.244 RESID 69 (L): C 175.270 175.270 174.464 0.806 RESID 69 (L): CA 53.890 53.890 53.912 -0.022 RESID 69 (L): CB 44.380 44.380 43.397 0.983 RESID 69 (L): H 8.340 8.340 9.052 -0.712 RESID 70 (V): N 126.940 126.940 124.202 2.738 RESID 70 (V): HA 4.350 4.350 4.658 -0.308 RESID 70 (V): C 174.000 174.000 173.452 0.548 RESID 70 (V): CA 60.800 60.800 59.849 0.951 RESID 70 (V): CB 34.910 34.910 35.346 -0.436 RESID 70 (V): H 9.200 9.200 9.051 0.149 RESID 71 (L): N 123.130 123.130 125.679 -2.549 RESID 71 (L): HA 5.060 5.060 5.008 0.051 RESID 71 (L): C 177.830 177.830 177.520 0.310 RESID 71 (L): CA 53.940 53.940 53.311 0.629 RESID 71 (L): CB 42.850 42.850 43.622 -0.772 RESID 71 (L): H 8.120 8.120 8.460 -0.340 RESID 72 (R): N 123.490 123.490 123.564 -0.074 RESID 72 (R): HA 4.301 4.301 4.424 -0.123 RESID 72 (R): C 175.350 175.350 176.017 -0.667 RESID 72 (R): CA 55.610 55.610 56.670 -1.060 RESID 72 (R): CB 31.350 31.350 28.869 2.481 RESID 72 (R): H 8.580 8.580 8.670 -0.090 N HA C CA CB H RESID 3 (I): -4.953 -0.455 -1.186 0.815 0.716 0.164 RESID 4 (F): -2.465 0.342 0.122 -0.427 -0.124 -0.021 RESID 5 (V): -1.739 -0.061 -0.273 -0.628 1.438 -0.055 RESID 6 (K): -2.779 0.305 0.586 0.209 1.030 -0.424 RESID 7 (T): -3.920 0.260 0.829 -0.649 0.384 -0.254 RESID 8 (L): -1.021 0.043 1.397 -0.038 -0.055 0.541 RESID 9 (T): -3.619 0.034 0.088 0.272 0.221 0.163 RESID 10 (G): -1.369 ----- -0.372 -0.120 ----- -0.315 RESID 11 (K): 0.457 -0.112 0.304 1.490 0.168 -0.389 RESID 12 (T): 0.735 0.091 -0.315 0.231 0.282 0.370 RESID 13 (I): -1.289 0.098 -0.165 -0.536 0.077 0.215 RESID 14 (T): -1.709 0.134 -0.236 -0.614 0.164 0.224 RESID 15 (L): -2.645 0.115 -0.899 -0.532 2.119 0.318 RESID 16 (E): 0.850 -0.235 0.345 0.034 -1.847 -0.372 RESID 17 (V): -1.997 -0.155 -0.882 -0.928 1.038 0.148 RESID 18 (E): -3.900 0.287 0.585 0.035 0.610 -0.388 RESID 19 (P): ----- -0.070 -2.071 -0.297 0.139 ----- RESID 20 (S): -5.245 0.137 0.386 -1.413 0.822 -1.276 RESID 21 (D): -0.749 -0.129 0.524 0.949 -1.133 -0.023 RESID 22 (T): -4.350 0.236 0.700 -1.440 0.852 -0.424 RESID 23 (I): -0.693 -0.125 1.126 -1.084 -2.009 0.036 RESID 24 (E): 0.201 -0.056 0.141 0.319 -1.027 1.434 RESID 25 (N): 3.402 -0.024 0.497 0.390 -0.208 0.306 RESID 26 (V): 0.541 -0.274 0.389 1.409 -0.369 0.082 RESID 27 (K): -1.777 0.365 1.377 -0.675 1.537 0.318 RESID 28 (A): 3.155 -0.054 1.247 0.723 -0.828 -0.304 RESID 29 (K): 0.050 0.121 1.065 0.432 0.977 0.456 RESID 30 (I): -0.225 -0.085 0.989 0.875 -0.914 -0.053 RESID 31 (Q): 2.727 -0.205 0.511 0.803 -0.856 0.095 RESID 32 (D): 0.275 -0.076 -0.798 0.419 -0.273 -0.295 RESID 33 (K): -3.123 0.098 -0.547 -0.377 0.658 0.004 RESID 34 (E): -1.576 0.179 0.475 -1.064 1.787 0.415 RESID 35 (G): -0.155 ----- -0.260 0.331 ----- 0.218 RESID 36 (I): -2.751 0.088 -0.983 -0.038 1.716 -1.509 RESID 37 (P): ----- 0.135 0.644 -0.098 0.859 ----- RESID 38 (P): ----- -0.168 0.350 0.947 0.999 ----- RESID 39 (D): -2.778 0.111 -0.215 -1.033 0.384 -0.305 RESID 40 (Q): -1.822 0.156 -0.267 -0.602 0.042 0.183 RESID 41 (Q): -2.443 0.156 1.012 -0.838 2.828 0.003 RESID 42 (R): 0.381 -0.113 -0.336 0.268 -1.584 0.032 RESID 43 (L): -0.784 ----- -0.080 -0.948 2.651 -0.052 RESID 44 (I): -1.657 0.297 2.121 -0.458 1.829 -0.262 RESID 45 (F): -2.169 0.069 0.191 0.946 1.124 -0.304 RESID 46 (A): 1.070 -0.013 -0.246 0.051 0.199 -0.013 RESID 47 (G): -1.280 ----- -0.176 0.228 ----- -0.342 RESID 48 (K): 1.548 0.001 -0.259 -0.097 0.196 0.383 RESID 49 (Q): -2.934 0.278 0.238 -0.237 -0.231 0.021 RESID 50 (L): -3.821 -0.221 0.888 0.483 -0.499 -0.357 RESID 51 (E): -1.086 0.151 -1.566 0.152 -0.149 -0.083 RESID 52 (D): -6.709 -0.097 -0.500 -0.432 0.304 -0.699 RESID 53 (G): 1.615 ----- 0.970 0.534 ----- 0.938 RESID 54 (R): -1.207 0.026 0.664 0.081 0.182 -0.066 RESID 55 (T): -5.873 0.190 0.695 -1.146 1.869 0.588 RESID 56 (L): -4.185 0.033 2.118 0.243 -0.837 -0.658 RESID 57 (S): -0.834 0.247 1.334 -0.265 -0.120 -0.207 RESID 58 (D): 1.467 -0.064 0.326 0.853 -0.420 0.306 RESID 59 (Y): 0.181 0.169 -0.266 0.460 2.427 -0.003 RESID 60 (N): 1.619 -0.063 -0.233 0.275 0.654 0.222 RESID 61 (I): -1.630 -0.320 -0.710 -0.044 -0.776 -0.486 RESID 62 (Q): -0.499 -0.259 0.271 0.810 -0.006 -0.266 RESID 63 (K): -0.083 -0.135 -1.583 -0.159 0.414 -0.108 RESID 64 (E): -4.604 -0.428 -0.640 0.265 -2.169 0.223 RESID 65 (S): -0.838 0.000 -1.961 0.899 0.905 -0.118 RESID 66 (T): -3.633 0.170 -0.200 0.223 0.052 0.279 RESID 67 (L): 0.507 0.179 0.172 0.014 0.351 0.189 RESID 68 (H): -2.884 0.078 -0.899 -0.268 -1.062 0.184 RESID 69 (L): -4.842 0.244 0.806 -0.022 0.983 -0.712 RESID 70 (V): 2.738 -0.308 0.548 0.951 -0.436 0.149 RESID 71 (L): -2.549 0.051 0.310 0.629 -0.772 -0.340 RESID 72 (R): -0.074 -0.123 -0.667 -1.060 2.481 -0.090 DATA CS_STAT_INFO N RMS: 2.573 ppm Count: 68 Average Difference: 1.350 +/- 2.207 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 74 Average Difference: -0.054 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 71 Average Difference: -0.128 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 0.665 ppm Count: 71 Average Difference: -0.015 +/- 0.669 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 67 Average Difference: -0.295 +/- 1.090 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 68 Average Difference: 0.031 +/- 0.435 ppm ############################################################################ For conformer 262: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.482 0.738 RESID 2 (Q): HA 5.249 5.249 5.445 -0.196 RESID 2 (Q): C 175.920 175.920 174.905 1.015 RESID 2 (Q): CA 55.080 55.080 54.505 0.575 RESID 2 (Q): CB 30.760 30.760 30.884 -0.124 RESID 2 (Q): H 8.900 8.900 8.430 0.470 RESID 3 (I): N 115.340 115.340 119.195 -3.855 RESID 3 (I): HA 4.213 4.213 4.508 -0.295 RESID 3 (I): C 172.450 172.450 173.219 -0.769 RESID 3 (I): CA 59.570 59.570 58.995 0.575 RESID 3 (I): CB 42.210 42.210 41.924 0.286 RESID 3 (I): H 8.320 8.320 8.491 -0.171 RESID 4 (F): N 118.110 118.110 119.283 -1.173 RESID 4 (F): HA 5.630 5.630 5.586 0.044 RESID 4 (F): C 175.320 175.320 175.655 -0.335 RESID 4 (F): CA 55.210 55.210 55.903 -0.693 RESID 4 (F): CB 41.480 41.480 41.785 -0.305 RESID 4 (F): H 8.610 8.610 8.571 0.039 RESID 5 (V): N 121.000 121.000 115.496 5.504 RESID 5 (V): HA 4.725 4.725 4.602 0.123 RESID 5 (V): C 174.870 174.870 174.479 0.391 RESID 5 (V): CA 60.620 60.620 60.589 0.031 RESID 5 (V): CB 34.230 34.230 34.526 -0.296 RESID 5 (V): H 9.300 9.300 9.066 0.234 RESID 6 (K): N 127.520 127.520 127.943 -0.423 RESID 6 (K): HA 5.367 5.367 5.245 0.122 RESID 6 (K): C 177.140 177.140 176.750 0.390 RESID 6 (K): CA 54.520 54.520 54.136 0.384 RESID 6 (K): CB 35.050 35.050 35.509 -0.459 RESID 6 (K): H 8.820 8.820 8.729 0.091 RESID 7 (T): N 115.400 115.400 119.065 -3.665 RESID 7 (T): HA 4.970 4.970 4.332 0.638 RESID 7 (T): C 176.910 176.910 176.354 0.556 RESID 7 (T): CA 60.470 60.470 62.079 -1.609 RESID 7 (T): CB 70.630 70.630 69.648 0.982 RESID 7 (T): H 8.730 8.730 8.534 0.196 RESID 8 (L): N 121.330 121.330 122.213 -0.883 RESID 8 (L): HA 4.310 4.310 4.227 0.083 RESID 8 (L): C 178.800 178.800 177.410 1.390 RESID 8 (L): CA 57.580 57.580 57.538 0.042 RESID 8 (L): CB 41.970 41.970 41.539 0.431 RESID 8 (L): H 9.100 9.100 8.614 0.486 RESID 9 (T): N 105.590 105.590 108.914 -3.324 RESID 9 (T): HA 4.428 4.428 4.372 0.056 RESID 9 (T): C 175.520 175.520 174.745 0.775 RESID 9 (T): CA 61.400 61.400 61.847 -0.447 RESID 9 (T): CB 69.140 69.140 68.830 0.310 RESID 9 (T): H 7.630 7.630 7.900 -0.270 RESID 10 (G): N 108.890 108.890 110.239 -1.349 RESID 10 (G): C 174.070 174.070 174.435 -0.365 RESID 10 (G): CA 45.460 45.460 45.367 0.093 RESID 10 (G): H 7.810 7.810 7.729 0.081 RESID 11 (K): N 121.600 121.600 121.267 0.333 RESID 11 (K): HA 4.361 4.361 4.306 0.055 RESID 11 (K): C 175.940 175.940 175.401 0.539 RESID 11 (K): CA 56.280 56.280 56.692 -0.412 RESID 11 (K): CB 33.200 33.200 33.329 -0.129 RESID 11 (K): H 7.280 7.280 7.916 -0.636 RESID 12 (T): N 120.440 120.440 113.156 7.284 RESID 12 (T): HA 5.046 5.046 5.007 0.039 RESID 12 (T): C 174.320 174.320 174.194 0.126 RESID 12 (T): CA 62.390 62.390 60.693 1.697 RESID 12 (T): CB 69.910 69.910 70.225 -0.315 RESID 12 (T): H 8.650 8.650 8.134 0.516 RESID 13 (I): N 127.110 127.110 124.517 2.593 RESID 13 (I): HA 4.544 4.544 4.449 0.095 RESID 13 (I): C 175.220 175.220 175.383 -0.163 RESID 13 (I): CA 59.980 59.980 59.994 -0.014 RESID 13 (I): CB 40.950 40.950 42.210 -1.260 RESID 13 (I): H 9.450 9.450 8.610 0.840 RESID 14 (T): N 121.520 121.520 120.904 0.616 RESID 14 (T): HA 4.964 4.964 4.885 0.079 RESID 14 (T): C 173.790 173.790 173.589 0.201 RESID 14 (T): CA 61.940 61.940 62.454 -0.514 RESID 14 (T): CB 69.650 69.650 69.606 0.044 RESID 14 (T): H 8.710 8.710 8.416 0.294 RESID 15 (L): N 124.800 124.800 127.218 -2.418 RESID 15 (L): HA 4.780 4.780 4.747 0.033 RESID 15 (L): C 174.670 174.670 175.398 -0.728 RESID 15 (L): CA 52.830 52.830 53.547 -0.717 RESID 15 (L): CB 47.070 47.070 45.144 1.926 RESID 15 (L): H 8.710 8.710 9.024 -0.314 RESID 16 (E): N 122.160 122.160 121.811 0.349 RESID 16 (E): HA 4.917 4.917 5.196 -0.279 RESID 16 (E): C 175.860 175.860 175.645 0.215 RESID 16 (E): CA 54.820 54.820 55.946 -1.126 RESID 16 (E): CB 29.450 29.450 31.197 -1.747 RESID 16 (E): H 8.140 8.140 8.538 -0.398 RESID 17 (V): N 117.210 117.210 117.130 0.080 RESID 17 (V): HA 4.714 4.714 4.716 -0.002 RESID 17 (V): C 174.160 174.160 174.740 -0.580 RESID 17 (V): CA 58.430 58.430 59.387 -0.957 RESID 17 (V): CB 36.400 36.400 35.465 0.935 RESID 17 (V): H 8.900 8.900 8.777 0.123 RESID 18 (E): N 118.990 118.990 121.837 -2.847 RESID 18 (E): HA 5.079 5.079 4.713 0.366 RESID 18 (E): C 176.160 176.160 175.324 0.836 RESID 18 (E): CA 52.720 52.720 53.208 -0.488 RESID 18 (E): CB 30.310 30.310 29.992 0.318 RESID 18 (E): H 8.640 8.640 8.737 -0.097 RESID 19 (P): HA 4.141 4.141 4.339 -0.198 RESID 19 (P): C 175.310 175.310 177.324 -2.014 RESID 19 (P): CA 65.470 65.470 65.192 0.278 RESID 19 (P): CB 31.950 31.950 31.913 0.037 RESID 20 (S): N 103.400 103.400 110.272 -6.872 RESID 20 (S): HA 4.370 4.370 4.311 0.059 RESID 20 (S): C 174.660 174.660 174.028 0.632 RESID 20 (S): CA 57.400 57.400 59.695 -2.295 RESID 20 (S): CB 63.370 63.370 62.759 0.611 RESID 20 (S): H 7.040 7.040 8.041 -1.001 RESID 21 (D): N 123.480 123.480 123.212 0.268 RESID 21 (D): HA 4.695 4.695 4.706 -0.011 RESID 21 (D): C 176.360 176.360 176.090 0.270 RESID 21 (D): CA 55.700 55.700 55.072 0.628 RESID 21 (D): CB 40.800 40.800 41.331 -0.531 RESID 21 (D): H 8.030 8.030 7.550 0.480 RESID 22 (T): N 108.800 108.800 113.884 -5.084 RESID 22 (T): HA 4.920 4.920 4.619 0.301 RESID 22 (T): C 176.750 176.750 176.116 0.634 RESID 22 (T): CA 59.690 59.690 62.213 -2.523 RESID 22 (T): CB 71.200 71.200 70.289 0.911 RESID 22 (T): H 7.900 7.900 8.272 -0.372 RESID 23 (I): N 121.190 121.190 122.190 -1.000 RESID 23 (I): HA 3.657 3.657 3.837 -0.180 RESID 23 (I): C 179.040 179.040 177.640 1.400 RESID 23 (I): CA 62.260 62.260 62.718 -0.459 RESID 23 (I): CB 34.350 34.350 36.283 -1.933 RESID 23 (I): H 8.560 8.560 8.459 0.101 RESID 24 (E): N 120.830 120.830 121.134 -0.304 RESID 24 (E): HA 3.917 3.917 3.809 0.108 RESID 24 (E): C 178.640 178.640 178.575 0.065 RESID 24 (E): CA 60.220 60.220 60.405 -0.185 RESID 24 (E): CB 28.280 28.280 29.319 -1.038 RESID 24 (E): H 9.760 9.760 8.087 1.673 RESID 25 (N): N 120.570 120.570 117.156 3.414 RESID 25 (N): HA 4.525 4.525 4.589 -0.064 RESID 25 (N): C 178.380 178.380 177.974 0.406 RESID 25 (N): CA 56.060 56.060 55.594 0.466 RESID 25 (N): CB 38.450 38.450 38.770 -0.320 RESID 25 (N): H 7.920 7.920 7.545 0.375 RESID 26 (V): N 121.710 121.710 121.509 0.201 RESID 26 (V): HA 3.397 3.397 3.531 -0.134 RESID 26 (V): C 177.950 177.950 177.755 0.195 RESID 26 (V): CA 67.660 67.660 67.002 0.658 RESID 26 (V): CB 30.840 30.840 31.689 -0.849 RESID 26 (V): H 8.070 8.070 7.829 0.241 RESID 27 (K): N 118.860 118.860 119.909 -1.049 RESID 27 (K): HA 4.580 4.580 4.203 0.377 RESID 27 (K): C 180.550 180.550 179.146 1.404 RESID 27 (K): CA 59.250 59.250 59.536 -0.286 RESID 27 (K): CB 33.730 33.730 32.322 1.409 RESID 27 (K): H 8.560 8.560 8.463 0.097 RESID 28 (A): N 123.440 123.440 122.543 0.897 RESID 28 (A): HA 4.160 4.160 4.120 0.040 RESID 28 (A): C 180.300 180.300 179.180 1.120 RESID 28 (A): CA 55.370 55.370 54.974 0.396 RESID 28 (A): CB 17.710 17.710 18.361 -0.651 RESID 28 (A): H 8.060 8.060 8.550 -0.490 RESID 29 (K): N 119.940 119.940 119.485 0.455 RESID 29 (K): HA 4.207 4.207 4.021 0.186 RESID 29 (K): C 180.320 180.320 179.159 1.161 RESID 29 (K): CA 59.650 59.650 59.431 0.219 RESID 29 (K): CB 33.290 33.290 32.348 0.942 RESID 29 (K): H 7.850 7.850 8.021 -0.171 RESID 30 (I): N 121.080 121.080 120.508 0.572 RESID 30 (I): HA 3.507 3.507 3.613 -0.106 RESID 30 (I): C 178.310 178.310 177.400 0.910 RESID 30 (I): CA 66.150 66.150 65.203 0.947 RESID 30 (I): CB 36.800 36.800 37.655 -0.855 RESID 30 (I): H 8.280 8.280 8.252 0.028 RESID 31 (Q): N 123.490 123.490 120.604 2.886 RESID 31 (Q): HA 3.829 3.829 4.134 -0.305 RESID 31 (Q): C 178.890 178.890 178.568 0.322 RESID 31 (Q): CA 60.000 60.000 59.014 0.986 RESID 31 (Q): CB 27.720 27.720 28.503 -0.783 RESID 31 (Q): H 8.580 8.580 7.999 0.581 RESID 32 (D): N 119.360 119.360 119.940 -0.580 RESID 32 (D): HA 4.354 4.354 4.408 -0.054 RESID 32 (D): C 177.250 177.250 178.037 -0.787 RESID 32 (D): CA 57.190 57.190 56.799 0.391 RESID 32 (D): CB 40.580 40.580 40.831 -0.251 RESID 32 (D): H 8.010 8.010 8.290 -0.280 RESID 33 (K): N 115.130 115.130 118.047 -2.917 RESID 33 (K): HA 4.337 4.337 4.370 -0.033 RESID 33 (K): C 177.870 177.870 177.998 -0.128 RESID 33 (K): CA 58.050 58.050 57.729 0.321 RESID 33 (K): CB 34.170 34.170 33.498 0.672 RESID 33 (K): H 7.430 7.430 7.550 -0.120 RESID 34 (E): N 113.870 113.870 115.103 -1.233 RESID 34 (E): HA 4.625 4.625 4.577 0.048 RESID 34 (E): C 177.840 177.840 176.897 0.943 RESID 34 (E): CA 55.170 55.170 55.799 -0.629 RESID 34 (E): CB 32.660 32.660 31.009 1.651 RESID 34 (E): H 8.740 8.740 8.214 0.526 RESID 35 (G): N 108.650 108.650 108.845 -0.195 RESID 35 (G): C 173.960 173.960 174.532 -0.572 RESID 35 (G): CA 46.080 46.080 45.938 0.142 RESID 35 (G): H 8.530 8.530 7.966 0.564 RESID 36 (I): N 119.880 119.880 121.976 -2.096 RESID 36 (I): HA 4.445 4.445 4.373 0.072 RESID 36 (I): C 173.590 173.590 174.162 -0.572 RESID 36 (I): CA 57.750 57.750 57.926 -0.176 RESID 36 (I): CB 40.580 40.580 38.758 1.822 RESID 36 (I): H 6.150 6.150 7.595 -1.445 RESID 37 (P): HA 4.634 4.634 4.607 0.027 RESID 37 (P): C 176.940 176.940 175.927 1.013 RESID 37 (P): CA 61.660 61.660 61.483 0.177 RESID 37 (P): CB 31.850 31.850 31.166 0.684 RESID 38 (P): HA 4.117 4.117 4.197 -0.080 RESID 38 (P): C 178.320 178.320 178.571 -0.251 RESID 38 (P): CA 66.260 66.260 65.509 0.751 RESID 38 (P): CB 32.890 32.890 31.898 0.992 RESID 39 (D): N 113.380 113.380 117.533 -4.153 RESID 39 (D): HA 4.430 4.430 4.328 0.102 RESID 39 (D): C 177.090 177.090 177.741 -0.651 RESID 39 (D): CA 55.640 55.640 57.328 -1.688 RESID 39 (D): CB 39.540 39.540 40.553 -1.013 RESID 39 (D): H 8.550 8.550 8.730 -0.180 RESID 40 (Q): N 116.780 116.780 117.043 -0.263 RESID 40 (Q): HA 4.464 4.464 4.244 0.220 RESID 40 (Q): C 175.380 175.380 175.615 -0.235 RESID 40 (Q): CA 55.640 55.640 56.300 -0.660 RESID 40 (Q): CB 30.140 30.140 29.550 0.590 RESID 40 (Q): H 7.820 7.820 7.908 -0.088 RESID 41 (Q): N 117.720 117.720 118.154 -0.434 RESID 41 (Q): HA 4.244 4.244 4.417 -0.173 RESID 41 (Q): C 176.300 176.300 175.145 1.155 RESID 41 (Q): CA 56.470 56.470 55.536 0.934 RESID 41 (Q): CB 31.650 31.650 30.190 1.460 RESID 41 (Q): H 7.480 7.480 7.360 0.120 RESID 42 (R): N 122.680 122.680 124.942 -2.262 RESID 42 (R): HA 4.500 4.500 4.612 -0.112 RESID 42 (R): C 174.050 174.050 174.110 -0.060 RESID 42 (R): CA 55.050 55.050 55.078 -0.028 RESID 42 (R): CB 31.750 31.750 32.918 -1.168 RESID 42 (R): H 8.530 8.530 8.507 0.023 RESID 43 (L): N 124.040 124.040 127.659 -3.619 RESID 43 (L): C 175.290 175.290 175.559 -0.269 RESID 43 (L): CA 52.980 52.980 53.866 -0.886 RESID 43 (L): CB 45.790 45.790 44.319 1.470 RESID 43 (L): H 8.820 8.820 8.798 0.022 RESID 44 (I): N 121.920 121.920 121.717 0.203 RESID 44 (I): HA 4.992 4.992 5.109 -0.117 RESID 44 (I): C 176.060 176.060 174.210 1.850 RESID 44 (I): CA 58.980 58.980 59.941 -0.961 RESID 44 (I): CB 41.420 41.420 42.274 -0.854 RESID 44 (I): H 9.030 9.030 8.505 0.525 RESID 45 (F): N 125.390 125.390 124.897 0.493 RESID 45 (F): HA 5.045 5.045 5.010 0.035 RESID 45 (F): C 174.470 174.470 174.106 0.364 RESID 45 (F): CA 57.020 57.020 57.440 -0.420 RESID 45 (F): CB 43.760 43.760 42.764 0.995 RESID 45 (F): H 8.830 8.830 9.041 -0.211 RESID 46 (A): N 132.200 132.200 128.639 3.561 RESID 46 (A): HA 3.690 3.690 3.602 0.088 RESID 46 (A): C 177.290 177.290 177.886 -0.596 RESID 46 (A): CA 52.540 52.540 52.767 -0.227 RESID 46 (A): CB 16.570 16.570 16.945 -0.374 RESID 46 (A): H 8.810 8.810 8.742 0.068 RESID 47 (G): N 102.340 102.340 102.819 -0.479 RESID 47 (G): C 173.810 173.810 174.079 -0.269 RESID 47 (G): CA 45.350 45.350 44.977 0.372 RESID 47 (G): H 8.130 8.130 8.671 -0.541 RESID 48 (K): N 121.570 121.570 119.915 1.655 RESID 48 (K): HA 4.622 4.622 4.563 0.059 RESID 48 (K): C 174.700 174.700 175.680 -0.980 RESID 48 (K): CA 54.550 54.550 54.855 -0.305 RESID 48 (K): CB 34.530 34.530 33.931 0.598 RESID 48 (K): H 7.980 7.980 7.722 0.258 RESID 49 (Q): N 122.410 122.410 123.730 -1.320 RESID 49 (Q): HA 4.560 4.560 4.477 0.083 RESID 49 (Q): C 175.670 175.670 175.689 -0.019 RESID 49 (Q): CA 55.740 55.740 56.197 -0.457 RESID 49 (Q): CB 29.000 29.000 29.449 -0.449 RESID 49 (Q): H 8.600 8.600 8.566 0.034 RESID 50 (L): N 125.520 125.520 128.097 -2.577 RESID 50 (L): HA 4.090 4.090 4.266 -0.176 RESID 50 (L): C 176.660 176.660 175.869 0.791 RESID 50 (L): CA 54.240 54.240 53.685 0.555 RESID 50 (L): CB 41.570 41.570 41.615 -0.045 RESID 50 (L): H 8.530 8.530 8.717 -0.187 RESID 51 (E): N 122.940 122.940 122.776 0.164 RESID 51 (E): HA 4.488 4.488 4.490 -0.002 RESID 51 (E): C 175.870 175.870 176.535 -0.665 RESID 51 (E): CA 55.960 55.960 55.114 0.846 RESID 51 (E): CB 31.570 31.570 31.517 0.053 RESID 51 (E): H 8.400 8.400 8.455 -0.055 RESID 52 (D): N 120.030 120.030 124.853 -4.823 RESID 52 (D): HA 4.359 4.359 4.423 -0.064 RESID 52 (D): C 177.330 177.330 178.144 -0.814 RESID 52 (D): CA 56.960 56.960 58.055 -1.095 RESID 52 (D): CB 40.850 40.850 40.597 0.253 RESID 52 (D): H 8.160 8.160 8.877 -0.717 RESID 53 (G): N 106.660 106.660 105.508 1.152 RESID 53 (G): C 174.870 174.870 175.051 -0.181 RESID 53 (G): CA 45.170 45.170 45.156 0.014 RESID 53 (G): H 9.390 9.390 8.211 1.179 RESID 54 (R): N 119.050 119.050 120.306 -1.256 RESID 54 (R): HA 4.695 4.695 4.821 -0.126 RESID 54 (R): C 175.350 175.350 176.098 -0.748 RESID 54 (R): CA 54.390 54.390 54.543 -0.153 RESID 54 (R): CB 32.650 32.650 31.704 0.946 RESID 54 (R): H 7.460 7.460 7.605 -0.145 RESID 55 (T): N 108.400 108.400 111.039 -2.639 RESID 55 (T): HA 5.240 5.240 5.043 0.197 RESID 55 (T): C 176.560 176.560 176.318 0.242 RESID 55 (T): CA 59.690 59.690 60.033 -0.344 RESID 55 (T): CB 72.260 72.260 71.826 0.434 RESID 55 (T): H 8.730 8.730 9.086 -0.356 RESID 56 (L): N 117.920 117.920 121.219 -3.299 RESID 56 (L): HA 4.060 4.060 3.951 0.109 RESID 56 (L): C 180.810 180.810 179.169 1.641 RESID 56 (L): CA 58.710 58.710 58.522 0.188 RESID 56 (L): CB 40.370 40.370 41.522 -1.152 RESID 56 (L): H 8.140 8.140 8.583 -0.443 RESID 57 (S): N 113.330 113.330 114.328 -0.998 RESID 57 (S): HA 4.370 4.370 4.215 0.155 RESID 57 (S): C 178.310 178.310 177.150 1.160 RESID 57 (S): CA 61.080 61.080 61.653 -0.573 RESID 57 (S): CB 62.530 62.530 62.523 0.007 RESID 57 (S): H 8.470 8.470 8.565 -0.095 RESID 58 (D): N 124.190 124.190 123.592 0.598 RESID 58 (D): HA 4.296 4.296 4.402 -0.106 RESID 58 (D): C 177.400 177.400 177.154 0.246 RESID 58 (D): CA 57.180 57.180 56.885 0.295 RESID 58 (D): CB 40.100 40.100 40.495 -0.395 RESID 58 (D): H 7.930 7.930 7.959 -0.029 RESID 59 (Y): N 115.510 115.510 116.399 -0.889 RESID 59 (Y): HA 4.670 4.670 4.621 0.049 RESID 59 (Y): C 174.700 174.700 174.433 0.267 RESID 59 (Y): CA 58.250 58.250 57.926 0.324 RESID 59 (Y): CB 40.070 40.070 38.317 1.753 RESID 59 (Y): H 7.250 7.250 7.524 -0.274 RESID 60 (N): N 115.900 115.900 115.462 0.438 RESID 60 (N): HA 4.355 4.355 4.402 -0.047 RESID 60 (N): C 174.340 174.340 174.626 -0.286 RESID 60 (N): CA 54.120 54.120 54.304 -0.184 RESID 60 (N): CB 37.410 37.410 36.350 1.060 RESID 60 (N): H 8.150 8.150 8.148 0.002 RESID 61 (I): N 118.600 118.600 119.378 -0.778 RESID 61 (I): HA 3.393 3.393 4.079 -0.686 RESID 61 (I): C 174.610 174.610 175.568 -0.958 RESID 61 (I): CA 62.420 62.420 61.577 0.843 RESID 61 (I): CB 36.740 36.740 37.803 -1.063 RESID 61 (I): H 7.250 7.250 7.949 -0.699 RESID 62 (Q): N 124.740 124.740 126.286 -1.546 RESID 62 (Q): HA 4.506 4.506 4.710 -0.204 RESID 62 (Q): C 175.970 175.970 175.912 0.058 RESID 62 (Q): CA 53.660 53.660 53.934 -0.274 RESID 62 (Q): CB 31.650 31.650 30.836 0.814 RESID 62 (Q): H 7.610 7.610 8.218 -0.608 RESID 63 (K): N 120.300 120.300 122.066 -1.766 RESID 63 (K): HA 4.001 4.001 4.051 -0.050 RESID 63 (K): C 175.810 175.810 176.790 -0.980 RESID 63 (K): CA 57.790 57.790 57.123 0.667 RESID 63 (K): CB 32.650 32.650 31.924 0.726 RESID 63 (K): H 8.490 8.490 8.466 0.024 RESID 64 (E): N 113.950 113.950 118.605 -4.655 RESID 64 (E): HA 3.465 3.465 3.442 0.023 RESID 64 (E): C 175.250 175.250 176.118 -0.868 RESID 64 (E): CA 57.890 57.890 57.609 0.281 RESID 64 (E): CB 25.900 25.900 28.451 -2.550 RESID 64 (E): H 9.280 9.280 8.873 0.407 RESID 65 (S): N 114.730 114.730 115.555 -0.825 RESID 65 (S): HA 4.640 4.640 4.409 0.231 RESID 65 (S): C 172.160 172.160 173.555 -1.395 RESID 65 (S): CA 60.890 60.890 60.517 0.373 RESID 65 (S): CB 64.910 64.910 63.918 0.992 RESID 65 (S): H 7.670 7.670 7.254 0.416 RESID 66 (T): N 117.110 117.110 120.383 -3.273 RESID 66 (T): HA 5.270 5.270 4.945 0.325 RESID 66 (T): C 173.950 173.950 174.199 -0.249 RESID 66 (T): CA 62.340 62.340 62.218 0.122 RESID 66 (T): CB 70.080 70.080 70.490 -0.410 RESID 66 (T): H 8.730 8.730 8.517 0.213 RESID 67 (L): N 127.110 127.110 126.893 0.217 RESID 67 (L): HA 5.060 5.060 4.657 0.403 RESID 67 (L): C 175.770 175.770 175.648 0.122 RESID 67 (L): CA 53.900 53.900 54.072 -0.172 RESID 67 (L): CB 44.260 44.260 44.061 0.199 RESID 67 (L): H 9.410 9.410 8.316 1.094 RESID 68 (H): N 118.380 118.380 119.452 -1.072 RESID 68 (H): HA 5.240 5.240 4.907 0.333 RESID 68 (H): C 173.150 173.150 173.817 -0.667 RESID 68 (H): CA 55.000 55.000 55.129 -0.129 RESID 68 (H): CB 30.530 30.530 32.098 -1.568 RESID 68 (H): H 9.230 9.230 8.526 0.704 RESID 69 (L): N 124.460 124.460 127.143 -2.683 RESID 69 (L): HA 5.190 5.190 5.037 0.153 RESID 69 (L): C 175.270 175.270 174.717 0.553 RESID 69 (L): CA 53.890 53.890 53.812 0.078 RESID 69 (L): CB 44.380 44.380 43.923 0.457 RESID 69 (L): H 8.340 8.340 8.034 0.306 RESID 70 (V): N 126.940 126.940 120.795 6.145 RESID 70 (V): HA 4.350 4.350 4.596 -0.246 RESID 70 (V): C 174.000 174.000 174.009 -0.009 RESID 70 (V): CA 60.800 60.800 59.998 0.802 RESID 70 (V): CB 34.910 34.910 35.194 -0.284 RESID 70 (V): H 9.200 9.200 8.981 0.219 RESID 71 (L): N 123.130 123.130 123.020 0.110 RESID 71 (L): HA 5.060 5.060 5.057 0.003 RESID 71 (L): C 177.830 177.830 177.277 0.553 RESID 71 (L): CA 53.940 53.940 53.580 0.360 RESID 71 (L): CB 42.850 42.850 43.988 -1.138 RESID 71 (L): H 8.120 8.120 8.381 -0.261 RESID 72 (R): N 123.490 123.490 120.159 3.331 RESID 72 (R): HA 4.301 4.301 4.702 -0.401 RESID 72 (R): C 175.350 175.350 177.959 -2.609 RESID 72 (R): CA 55.610 55.610 55.819 -0.209 RESID 72 (R): CB 31.350 31.350 29.725 1.625 RESID 72 (R): H 8.580 8.580 8.414 0.166 N HA C CA CB H RESID 3 (I): -3.855 -0.295 -0.769 0.575 0.286 -0.171 RESID 4 (F): -1.173 0.044 -0.335 -0.693 -0.305 0.039 RESID 5 (V): 5.504 0.123 0.391 0.031 -0.296 0.234 RESID 6 (K): -0.423 0.122 0.390 0.384 -0.459 0.091 RESID 7 (T): -3.665 0.638 0.556 -1.609 0.982 0.196 RESID 8 (L): -0.883 0.083 1.390 0.042 0.431 0.486 RESID 9 (T): -3.324 0.056 0.775 -0.447 0.310 -0.270 RESID 10 (G): -1.349 ----- -0.365 0.093 ----- 0.081 RESID 11 (K): 0.333 0.055 0.539 -0.412 -0.129 -0.636 RESID 12 (T): 7.284 0.039 0.126 1.697 -0.315 0.516 RESID 13 (I): 2.593 0.095 -0.163 -0.014 -1.260 0.840 RESID 14 (T): 0.616 0.079 0.201 -0.514 0.044 0.294 RESID 15 (L): -2.418 0.033 -0.728 -0.717 1.926 -0.314 RESID 16 (E): 0.349 -0.279 0.215 -1.126 -1.747 -0.398 RESID 17 (V): 0.080 -0.002 -0.580 -0.957 0.935 0.123 RESID 18 (E): -2.847 0.366 0.836 -0.488 0.318 -0.097 RESID 19 (P): ----- -0.198 -2.014 0.278 0.037 ----- RESID 20 (S): -6.872 0.059 0.632 -2.295 0.611 -1.001 RESID 21 (D): 0.268 -0.011 0.270 0.628 -0.531 0.480 RESID 22 (T): -5.084 0.301 0.634 -2.523 0.911 -0.372 RESID 23 (I): -1.000 -0.180 1.400 -0.459 -1.933 0.101 RESID 24 (E): -0.304 0.108 0.065 -0.185 -1.038 1.673 RESID 25 (N): 3.414 -0.064 0.406 0.466 -0.320 0.375 RESID 26 (V): 0.201 -0.134 0.195 0.658 -0.849 0.241 RESID 27 (K): -1.049 0.377 1.404 -0.286 1.409 0.097 RESID 28 (A): 0.897 0.040 1.120 0.396 -0.651 -0.490 RESID 29 (K): 0.455 0.186 1.161 0.219 0.942 -0.171 RESID 30 (I): 0.572 -0.106 0.910 0.947 -0.855 0.028 RESID 31 (Q): 2.886 -0.305 0.322 0.986 -0.783 0.581 RESID 32 (D): -0.580 -0.054 -0.787 0.391 -0.251 -0.280 RESID 33 (K): -2.917 -0.033 -0.128 0.321 0.672 -0.120 RESID 34 (E): -1.233 0.048 0.943 -0.629 1.651 0.526 RESID 35 (G): -0.195 ----- -0.572 0.142 ----- 0.564 RESID 36 (I): -2.096 0.072 -0.572 -0.176 1.822 -1.445 RESID 37 (P): ----- 0.027 1.013 0.177 0.684 ----- RESID 38 (P): ----- -0.080 -0.251 0.751 0.992 ----- RESID 39 (D): -4.153 0.102 -0.651 -1.688 -1.013 -0.180 RESID 40 (Q): -0.263 0.220 -0.235 -0.660 0.590 -0.088 RESID 41 (Q): -0.434 -0.173 1.155 0.934 1.460 0.120 RESID 42 (R): -2.262 -0.112 -0.060 -0.028 -1.168 0.023 RESID 43 (L): -3.619 ----- -0.269 -0.886 1.470 0.022 RESID 44 (I): 0.203 -0.117 1.850 -0.961 -0.854 0.525 RESID 45 (F): 0.493 0.035 0.364 -0.420 0.995 -0.211 RESID 46 (A): 3.561 0.088 -0.596 -0.227 -0.374 0.068 RESID 47 (G): -0.479 ----- -0.269 0.372 ----- -0.541 RESID 48 (K): 1.655 0.059 -0.980 -0.305 0.598 0.258 RESID 49 (Q): -1.320 0.083 -0.019 -0.457 -0.449 0.034 RESID 50 (L): -2.577 -0.176 0.791 0.555 -0.045 -0.187 RESID 51 (E): 0.164 -0.002 -0.665 0.846 0.053 -0.055 RESID 52 (D): -4.823 -0.064 -0.814 -1.095 0.253 -0.717 RESID 53 (G): 1.152 ----- -0.181 0.014 ----- 1.179 RESID 54 (R): -1.256 -0.126 -0.748 -0.153 0.946 -0.145 RESID 55 (T): -2.639 0.197 0.242 -0.344 0.434 -0.356 RESID 56 (L): -3.299 0.109 1.641 0.188 -1.152 -0.443 RESID 57 (S): -0.998 0.155 1.160 -0.573 0.007 -0.095 RESID 58 (D): 0.598 -0.106 0.246 0.295 -0.395 -0.029 RESID 59 (Y): -0.889 0.049 0.267 0.324 1.753 -0.274 RESID 60 (N): 0.438 -0.047 -0.286 -0.184 1.060 0.002 RESID 61 (I): -0.778 -0.686 -0.958 0.843 -1.063 -0.699 RESID 62 (Q): -1.546 -0.204 0.058 -0.274 0.814 -0.608 RESID 63 (K): -1.766 -0.050 -0.980 0.667 0.726 0.024 RESID 64 (E): -4.655 0.023 -0.868 0.281 -2.550 0.407 RESID 65 (S): -0.825 0.231 -1.395 0.373 0.992 0.416 RESID 66 (T): -3.273 0.325 -0.249 0.122 -0.410 0.213 RESID 67 (L): 0.217 0.403 0.122 -0.172 0.199 1.094 RESID 68 (H): -1.072 0.333 -0.667 -0.129 -1.568 0.704 RESID 69 (L): -2.683 0.153 0.553 0.078 0.457 0.306 RESID 70 (V): 6.145 -0.246 -0.009 0.802 -0.284 0.219 RESID 71 (L): 0.110 0.003 0.553 0.360 -1.138 -0.261 RESID 72 (R): 3.331 -0.401 -2.609 -0.209 1.625 0.166 DATA CS_STAT_INFO N RMS: 2.609 ppm Count: 68 Average Difference: 0.627 +/- 2.552 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 74 Average Difference: -0.047 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.830 ppm Count: 71 Average Difference: -0.072 +/- 0.832 ppm DATA CS_STAT_INFO CA RMS: 0.737 ppm Count: 71 Average Difference: 0.077 +/- 0.739 ppm DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 67 Average Difference: -0.076 +/- 0.981 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 68 Average Difference: -0.046 +/- 0.494 ppm ############################################################################ For conformer 263: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.234 2.986 RESID 2 (Q): HA 5.249 5.249 5.102 0.147 RESID 2 (Q): C 175.920 175.920 175.087 0.833 RESID 2 (Q): CA 55.080 55.080 54.927 0.153 RESID 2 (Q): CB 30.760 30.760 30.826 -0.066 RESID 2 (Q): H 8.900 8.900 8.369 0.531 RESID 3 (I): N 115.340 115.340 119.538 -4.198 RESID 3 (I): HA 4.213 4.213 4.887 -0.674 RESID 3 (I): C 172.450 172.450 173.909 -1.459 RESID 3 (I): CA 59.570 59.570 58.230 1.339 RESID 3 (I): CB 42.210 42.210 41.229 0.981 RESID 3 (I): H 8.320 8.320 8.811 -0.491 RESID 4 (F): N 118.110 118.110 119.503 -1.393 RESID 4 (F): HA 5.630 5.630 5.402 0.228 RESID 4 (F): C 175.320 175.320 175.135 0.185 RESID 4 (F): CA 55.210 55.210 56.390 -1.180 RESID 4 (F): CB 41.480 41.480 42.540 -1.060 RESID 4 (F): H 8.610 8.610 8.647 -0.037 RESID 5 (V): N 121.000 121.000 123.509 -2.509 RESID 5 (V): HA 4.725 4.725 4.649 0.076 RESID 5 (V): C 174.870 174.870 174.677 0.193 RESID 5 (V): CA 60.620 60.620 61.124 -0.504 RESID 5 (V): CB 34.230 34.230 34.429 -0.199 RESID 5 (V): H 9.300 9.300 9.359 -0.059 RESID 6 (K): N 127.520 127.520 130.228 -2.708 RESID 6 (K): HA 5.367 5.367 4.929 0.438 RESID 6 (K): C 177.140 177.140 176.106 1.034 RESID 6 (K): CA 54.520 54.520 54.910 -0.390 RESID 6 (K): CB 35.050 35.050 33.592 1.458 RESID 6 (K): H 8.820 8.820 8.987 -0.167 RESID 7 (T): N 115.400 115.400 117.818 -2.418 RESID 7 (T): HA 4.970 4.970 4.873 0.097 RESID 7 (T): C 176.910 176.910 175.968 0.942 RESID 7 (T): CA 60.470 60.470 59.695 0.775 RESID 7 (T): CB 70.630 70.630 71.947 -1.317 RESID 7 (T): H 8.730 8.730 8.725 0.005 RESID 8 (L): N 121.330 121.330 122.709 -1.379 RESID 8 (L): HA 4.310 4.310 3.935 0.375 RESID 8 (L): C 178.800 178.800 178.689 0.111 RESID 8 (L): CA 57.580 57.580 58.083 -0.503 RESID 8 (L): CB 41.970 41.970 41.414 0.556 RESID 8 (L): H 9.100 9.100 9.013 0.087 RESID 9 (T): N 105.590 105.590 105.315 0.275 RESID 9 (T): HA 4.428 4.428 4.172 0.256 RESID 9 (T): C 175.520 175.520 176.342 -0.822 RESID 9 (T): CA 61.400 61.400 62.808 -1.408 RESID 9 (T): CB 69.140 69.140 68.683 0.457 RESID 9 (T): H 7.630 7.630 7.981 -0.351 RESID 10 (G): N 108.890 108.890 110.562 -1.672 RESID 10 (G): C 174.070 174.070 173.143 0.927 RESID 10 (G): CA 45.460 45.460 45.096 0.364 RESID 10 (G): H 7.810 7.810 8.761 -0.951 RESID 11 (K): N 121.600 121.600 122.697 -1.097 RESID 11 (K): HA 4.361 4.361 4.329 0.032 RESID 11 (K): C 175.940 175.940 175.660 0.280 RESID 11 (K): CA 56.280 56.280 56.980 -0.700 RESID 11 (K): CB 33.200 33.200 32.791 0.409 RESID 11 (K): H 7.280 7.280 7.583 -0.303 RESID 12 (T): N 120.440 120.440 117.906 2.534 RESID 12 (T): HA 5.046 5.046 5.164 -0.118 RESID 12 (T): C 174.320 174.320 174.479 -0.159 RESID 12 (T): CA 62.390 62.390 62.038 0.352 RESID 12 (T): CB 69.910 69.910 70.153 -0.243 RESID 12 (T): H 8.650 8.650 8.468 0.182 RESID 13 (I): N 127.110 127.110 121.514 5.596 RESID 13 (I): HA 4.544 4.544 4.775 -0.231 RESID 13 (I): C 175.220 175.220 173.846 1.374 RESID 13 (I): CA 59.980 59.980 59.311 0.669 RESID 13 (I): CB 40.950 40.950 41.227 -0.277 RESID 13 (I): H 9.450 9.450 9.107 0.344 RESID 14 (T): N 121.520 121.520 116.446 5.074 RESID 14 (T): HA 4.964 4.964 5.183 -0.219 RESID 14 (T): C 173.790 173.790 173.604 0.186 RESID 14 (T): CA 61.940 61.940 59.334 2.606 RESID 14 (T): CB 69.650 69.650 70.079 -0.429 RESID 14 (T): H 8.710 8.710 8.004 0.706 RESID 15 (L): N 124.800 124.800 123.964 0.836 RESID 15 (L): HA 4.780 4.780 4.688 0.092 RESID 15 (L): C 174.670 174.670 175.025 -0.355 RESID 15 (L): CA 52.830 52.830 54.250 -1.420 RESID 15 (L): CB 47.070 47.070 46.919 0.151 RESID 15 (L): H 8.710 8.710 8.466 0.244 RESID 16 (E): N 122.160 122.160 122.499 -0.339 RESID 16 (E): HA 4.917 4.917 5.528 -0.611 RESID 16 (E): C 175.860 175.860 175.893 -0.033 RESID 16 (E): CA 54.820 54.820 55.257 -0.437 RESID 16 (E): CB 29.450 29.450 31.376 -1.926 RESID 16 (E): H 8.140 8.140 8.373 -0.233 RESID 17 (V): N 117.210 117.210 117.993 -0.783 RESID 17 (V): HA 4.714 4.714 4.858 -0.144 RESID 17 (V): C 174.160 174.160 174.728 -0.568 RESID 17 (V): CA 58.430 58.430 58.721 -0.291 RESID 17 (V): CB 36.400 36.400 35.322 1.077 RESID 17 (V): H 8.900 8.900 8.692 0.208 RESID 18 (E): N 118.990 118.990 120.090 -1.100 RESID 18 (E): HA 5.079 5.079 4.821 0.258 RESID 18 (E): C 176.160 176.160 175.593 0.567 RESID 18 (E): CA 52.720 52.720 52.602 0.118 RESID 18 (E): CB 30.310 30.310 30.442 -0.132 RESID 18 (E): H 8.640 8.640 8.550 0.090 RESID 19 (P): HA 4.141 4.141 4.228 -0.087 RESID 19 (P): C 175.310 175.310 177.494 -2.184 RESID 19 (P): CA 65.470 65.470 65.551 -0.081 RESID 19 (P): CB 31.950 31.950 32.072 -0.122 RESID 20 (S): N 103.400 103.400 110.676 -7.276 RESID 20 (S): HA 4.370 4.370 4.349 0.021 RESID 20 (S): C 174.660 174.660 174.422 0.238 RESID 20 (S): CA 57.400 57.400 59.511 -2.111 RESID 20 (S): CB 63.370 63.370 62.806 0.564 RESID 20 (S): H 7.040 7.040 8.106 -1.066 RESID 21 (D): N 123.480 123.480 122.681 0.799 RESID 21 (D): HA 4.695 4.695 4.576 0.119 RESID 21 (D): C 176.360 176.360 175.617 0.743 RESID 21 (D): CA 55.700 55.700 55.402 0.298 RESID 21 (D): CB 40.800 40.800 41.500 -0.700 RESID 21 (D): H 8.030 8.030 7.577 0.453 RESID 22 (T): N 108.800 108.800 112.719 -3.919 RESID 22 (T): HA 4.920 4.920 4.988 -0.068 RESID 22 (T): C 176.750 176.750 176.327 0.423 RESID 22 (T): CA 59.690 59.690 60.186 -0.496 RESID 22 (T): CB 71.200 71.200 71.163 0.037 RESID 22 (T): H 7.900 7.900 8.437 -0.537 RESID 23 (I): N 121.190 121.190 122.824 -1.634 RESID 23 (I): HA 3.657 3.657 3.700 -0.043 RESID 23 (I): C 179.040 179.040 177.754 1.286 RESID 23 (I): CA 62.260 62.260 63.278 -1.018 RESID 23 (I): CB 34.350 34.350 36.195 -1.845 RESID 23 (I): H 8.560 8.560 8.331 0.229 RESID 24 (E): N 120.830 120.830 120.879 -0.049 RESID 24 (E): HA 3.917 3.917 3.868 0.049 RESID 24 (E): C 178.640 178.640 178.596 0.044 RESID 24 (E): CA 60.220 60.220 59.943 0.277 RESID 24 (E): CB 28.280 28.280 29.126 -0.846 RESID 24 (E): H 9.760 9.760 8.166 1.594 RESID 25 (N): N 120.570 120.570 117.239 3.331 RESID 25 (N): HA 4.525 4.525 4.495 0.030 RESID 25 (N): C 178.380 178.380 178.055 0.325 RESID 25 (N): CA 56.060 56.060 56.048 0.012 RESID 25 (N): CB 38.450 38.450 38.550 -0.100 RESID 25 (N): H 7.920 7.920 7.759 0.161 RESID 26 (V): N 121.710 121.710 121.046 0.664 RESID 26 (V): HA 3.397 3.397 3.666 -0.269 RESID 26 (V): C 177.950 177.950 177.282 0.668 RESID 26 (V): CA 67.660 67.660 66.618 1.042 RESID 26 (V): CB 30.840 30.840 31.379 -0.539 RESID 26 (V): H 8.070 8.070 7.946 0.124 RESID 27 (K): N 118.860 118.860 120.043 -1.183 RESID 27 (K): HA 4.580 4.580 4.239 0.341 RESID 27 (K): C 180.550 180.550 178.815 1.735 RESID 27 (K): CA 59.250 59.250 59.229 0.021 RESID 27 (K): CB 33.730 33.730 32.099 1.631 RESID 27 (K): H 8.560 8.560 8.562 -0.002 RESID 28 (A): N 123.440 123.440 122.384 1.056 RESID 28 (A): HA 4.160 4.160 4.067 0.093 RESID 28 (A): C 180.300 180.300 178.991 1.309 RESID 28 (A): CA 55.370 55.370 54.982 0.388 RESID 28 (A): CB 17.710 17.710 18.498 -0.788 RESID 28 (A): H 8.060 8.060 8.026 0.034 RESID 29 (K): N 119.940 119.940 117.217 2.723 RESID 29 (K): HA 4.207 4.207 4.128 0.079 RESID 29 (K): C 180.320 180.320 177.800 2.520 RESID 29 (K): CA 59.650 59.650 58.606 1.044 RESID 29 (K): CB 33.290 33.290 32.470 0.820 RESID 29 (K): H 7.850 7.850 7.538 0.312 RESID 30 (I): N 121.080 121.080 118.630 2.450 RESID 30 (I): HA 3.507 3.507 3.758 -0.251 RESID 30 (I): C 178.310 178.310 177.478 0.832 RESID 30 (I): CA 66.150 66.150 64.279 1.871 RESID 30 (I): CB 36.800 36.800 38.143 -1.343 RESID 30 (I): H 8.280 8.280 7.689 0.591 RESID 31 (Q): N 123.490 123.490 120.297 3.193 RESID 31 (Q): HA 3.829 3.829 3.996 -0.167 RESID 31 (Q): C 178.890 178.890 178.344 0.546 RESID 31 (Q): CA 60.000 60.000 58.987 1.013 RESID 31 (Q): CB 27.720 27.720 28.263 -0.543 RESID 31 (Q): H 8.580 8.580 7.606 0.974 RESID 32 (D): N 119.360 119.360 118.394 0.966 RESID 32 (D): HA 4.354 4.354 4.520 -0.166 RESID 32 (D): C 177.250 177.250 177.037 0.213 RESID 32 (D): CA 57.190 57.190 56.252 0.938 RESID 32 (D): CB 40.580 40.580 40.708 -0.128 RESID 32 (D): H 8.010 8.010 7.962 0.048 RESID 33 (K): N 115.130 115.130 118.243 -3.113 RESID 33 (K): HA 4.337 4.337 4.390 -0.053 RESID 33 (K): C 177.870 177.870 177.830 0.040 RESID 33 (K): CA 58.050 58.050 57.241 0.809 RESID 33 (K): CB 34.170 34.170 35.096 -0.926 RESID 33 (K): H 7.430 7.430 7.743 -0.313 RESID 34 (E): N 113.870 113.870 116.812 -2.942 RESID 34 (E): HA 4.625 4.625 4.439 0.186 RESID 34 (E): C 177.840 177.840 177.475 0.365 RESID 34 (E): CA 55.170 55.170 56.970 -1.800 RESID 34 (E): CB 32.660 32.660 31.232 1.428 RESID 34 (E): H 8.740 8.740 8.353 0.387 RESID 35 (G): N 108.650 108.650 107.841 0.809 RESID 35 (G): C 173.960 173.960 174.284 -0.324 RESID 35 (G): CA 46.080 46.080 45.145 0.935 RESID 35 (G): H 8.530 8.530 8.085 0.445 RESID 36 (I): N 119.880 119.880 123.842 -3.962 RESID 36 (I): HA 4.445 4.445 4.248 0.197 RESID 36 (I): C 173.590 173.590 174.832 -1.242 RESID 36 (I): CA 57.750 57.750 58.320 -0.570 RESID 36 (I): CB 40.580 40.580 38.123 2.457 RESID 36 (I): H 6.150 6.150 7.843 -1.693 RESID 37 (P): HA 4.634 4.634 4.692 -0.058 RESID 37 (P): C 176.940 176.940 176.186 0.754 RESID 37 (P): CA 61.660 61.660 61.580 0.080 RESID 37 (P): CB 31.850 31.850 31.426 0.424 RESID 38 (P): HA 4.117 4.117 4.207 -0.090 RESID 38 (P): C 178.320 178.320 178.467 -0.147 RESID 38 (P): CA 66.260 66.260 65.532 0.728 RESID 38 (P): CB 32.890 32.890 31.798 1.092 RESID 39 (D): N 113.380 113.380 115.978 -2.598 RESID 39 (D): HA 4.430 4.430 4.474 -0.044 RESID 39 (D): C 177.090 177.090 177.108 -0.018 RESID 39 (D): CA 55.640 55.640 55.952 -0.312 RESID 39 (D): CB 39.540 39.540 40.333 -0.793 RESID 39 (D): H 8.550 8.550 8.643 -0.093 RESID 40 (Q): N 116.780 116.780 116.006 0.774 RESID 40 (Q): HA 4.464 4.464 4.474 -0.010 RESID 40 (Q): C 175.380 175.380 174.800 0.580 RESID 40 (Q): CA 55.640 55.640 56.093 -0.452 RESID 40 (Q): CB 30.140 30.140 30.159 -0.019 RESID 40 (Q): H 7.820 7.820 7.850 -0.030 RESID 41 (Q): N 117.720 117.720 120.092 -2.372 RESID 41 (Q): HA 4.244 4.244 4.484 -0.240 RESID 41 (Q): C 176.300 176.300 175.296 1.004 RESID 41 (Q): CA 56.470 56.470 55.362 1.108 RESID 41 (Q): CB 31.650 31.650 30.051 1.599 RESID 41 (Q): H 7.480 7.480 7.235 0.245 RESID 42 (R): N 122.680 122.680 125.917 -3.237 RESID 42 (R): HA 4.500 4.500 4.661 -0.161 RESID 42 (R): C 174.050 174.050 174.624 -0.574 RESID 42 (R): CA 55.050 55.050 54.531 0.519 RESID 42 (R): CB 31.750 31.750 32.805 -1.055 RESID 42 (R): H 8.530 8.530 8.816 -0.286 RESID 43 (L): N 124.040 124.040 125.190 -1.150 RESID 43 (L): C 175.290 175.290 176.092 -0.802 RESID 43 (L): CA 52.980 52.980 53.447 -0.467 RESID 43 (L): CB 45.790 45.790 44.022 1.768 RESID 43 (L): H 8.820 8.820 8.713 0.107 RESID 44 (I): N 121.920 121.920 120.210 1.710 RESID 44 (I): HA 4.992 4.992 5.094 -0.102 RESID 44 (I): C 176.060 176.060 174.738 1.322 RESID 44 (I): CA 58.980 58.980 58.630 0.350 RESID 44 (I): CB 41.420 41.420 39.650 1.770 RESID 44 (I): H 9.030 9.030 8.670 0.360 RESID 45 (F): N 125.390 125.390 126.255 -0.865 RESID 45 (F): HA 5.045 5.045 4.873 0.172 RESID 45 (F): C 174.470 174.470 174.029 0.441 RESID 45 (F): CA 57.020 57.020 57.473 -0.453 RESID 45 (F): CB 43.760 43.760 43.061 0.699 RESID 45 (F): H 8.830 8.830 9.059 -0.229 RESID 46 (A): N 132.200 132.200 128.554 3.646 RESID 46 (A): HA 3.690 3.690 3.631 0.059 RESID 46 (A): C 177.290 177.290 178.219 -0.929 RESID 46 (A): CA 52.540 52.540 52.888 -0.348 RESID 46 (A): CB 16.570 16.570 16.922 -0.352 RESID 46 (A): H 8.810 8.810 8.553 0.257 RESID 47 (G): N 102.340 102.340 102.628 -0.288 RESID 47 (G): C 173.810 173.810 174.624 -0.814 RESID 47 (G): CA 45.350 45.350 44.995 0.355 RESID 47 (G): H 8.130 8.130 8.436 -0.306 RESID 48 (K): N 121.570 121.570 121.681 -0.111 RESID 48 (K): HA 4.622 4.622 4.545 0.077 RESID 48 (K): C 174.700 174.700 175.598 -0.898 RESID 48 (K): CA 54.550 54.550 55.270 -0.720 RESID 48 (K): CB 34.530 34.530 33.811 0.719 RESID 48 (K): H 7.980 7.980 7.945 0.035 RESID 49 (Q): N 122.410 122.410 123.164 -0.754 RESID 49 (Q): HA 4.560 4.560 4.553 0.007 RESID 49 (Q): C 175.670 175.670 175.626 0.044 RESID 49 (Q): CA 55.740 55.740 56.160 -0.420 RESID 49 (Q): CB 29.000 29.000 29.598 -0.598 RESID 49 (Q): H 8.600 8.600 8.596 0.004 RESID 50 (L): N 125.520 125.520 126.798 -1.278 RESID 50 (L): HA 4.090 4.090 3.910 0.180 RESID 50 (L): C 176.660 176.660 176.308 0.352 RESID 50 (L): CA 54.240 54.240 54.773 -0.533 RESID 50 (L): CB 41.570 41.570 41.601 -0.031 RESID 50 (L): H 8.530 8.530 8.072 0.458 RESID 51 (E): N 122.940 122.940 126.079 -3.139 RESID 51 (E): HA 4.488 4.488 4.470 0.018 RESID 51 (E): C 175.870 175.870 177.103 -1.233 RESID 51 (E): CA 55.960 55.960 55.643 0.317 RESID 51 (E): CB 31.570 31.570 31.750 -0.180 RESID 51 (E): H 8.400 8.400 8.835 -0.435 RESID 52 (D): N 120.030 120.030 126.859 -6.829 RESID 52 (D): HA 4.359 4.359 4.339 0.020 RESID 52 (D): C 177.330 177.330 177.070 0.260 RESID 52 (D): CA 56.960 56.960 57.875 -0.915 RESID 52 (D): CB 40.850 40.850 40.659 0.191 RESID 52 (D): H 8.160 8.160 8.794 -0.634 RESID 53 (G): N 106.660 106.660 104.453 2.207 RESID 53 (G): C 174.870 174.870 174.101 0.769 RESID 53 (G): CA 45.170 45.170 44.727 0.443 RESID 53 (G): H 9.390 9.390 8.367 1.023 RESID 54 (R): N 119.050 119.050 120.360 -1.310 RESID 54 (R): HA 4.695 4.695 4.738 -0.043 RESID 54 (R): C 175.350 175.350 175.513 -0.163 RESID 54 (R): CA 54.390 54.390 54.003 0.387 RESID 54 (R): CB 32.650 32.650 33.188 -0.538 RESID 54 (R): H 7.460 7.460 7.671 -0.211 RESID 55 (T): N 108.400 108.400 112.638 -4.238 RESID 55 (T): HA 5.240 5.240 4.886 0.354 RESID 55 (T): C 176.560 176.560 176.726 -0.166 RESID 55 (T): CA 59.690 59.690 60.903 -1.213 RESID 55 (T): CB 72.260 72.260 70.364 1.896 RESID 55 (T): H 8.730 8.730 8.933 -0.203 RESID 56 (L): N 117.920 117.920 121.239 -3.319 RESID 56 (L): HA 4.060 4.060 3.916 0.144 RESID 56 (L): C 180.810 180.810 178.783 2.027 RESID 56 (L): CA 58.710 58.710 58.152 0.558 RESID 56 (L): CB 40.370 40.370 41.046 -0.676 RESID 56 (L): H 8.140 8.140 8.744 -0.604 RESID 57 (S): N 113.330 113.330 114.037 -0.707 RESID 57 (S): HA 4.370 4.370 4.316 0.054 RESID 57 (S): C 178.310 178.310 177.022 1.288 RESID 57 (S): CA 61.080 61.080 61.345 -0.265 RESID 57 (S): CB 62.530 62.530 62.411 0.119 RESID 57 (S): H 8.470 8.470 8.467 0.003 RESID 58 (D): N 124.190 124.190 123.840 0.350 RESID 58 (D): HA 4.296 4.296 4.350 -0.054 RESID 58 (D): C 177.400 177.400 176.816 0.584 RESID 58 (D): CA 57.180 57.180 56.728 0.452 RESID 58 (D): CB 40.100 40.100 40.382 -0.282 RESID 58 (D): H 7.930 7.930 7.917 0.013 RESID 59 (Y): N 115.510 115.510 115.041 0.469 RESID 59 (Y): HA 4.670 4.670 4.648 0.022 RESID 59 (Y): C 174.700 174.700 175.124 -0.424 RESID 59 (Y): CA 58.250 58.250 57.274 0.976 RESID 59 (Y): CB 40.070 40.070 38.477 1.593 RESID 59 (Y): H 7.250 7.250 7.490 -0.240 RESID 60 (N): N 115.900 115.900 118.226 -2.326 RESID 60 (N): HA 4.355 4.355 4.476 -0.121 RESID 60 (N): C 174.340 174.340 174.554 -0.214 RESID 60 (N): CA 54.120 54.120 54.080 0.040 RESID 60 (N): CB 37.410 37.410 37.200 0.210 RESID 60 (N): H 8.150 8.150 7.764 0.386 RESID 61 (I): N 118.600 118.600 120.960 -2.360 RESID 61 (I): HA 3.393 3.393 3.711 -0.318 RESID 61 (I): C 174.610 174.610 174.617 -0.007 RESID 61 (I): CA 62.420 62.420 61.462 0.959 RESID 61 (I): CB 36.740 36.740 37.430 -0.690 RESID 61 (I): H 7.250 7.250 8.389 -1.139 RESID 62 (Q): N 124.740 124.740 125.524 -0.784 RESID 62 (Q): HA 4.506 4.506 4.771 -0.265 RESID 62 (Q): C 175.970 175.970 176.024 -0.054 RESID 62 (Q): CA 53.660 53.660 53.607 0.053 RESID 62 (Q): CB 31.650 31.650 31.993 -0.343 RESID 62 (Q): H 7.610 7.610 8.246 -0.636 RESID 63 (K): N 120.300 120.300 121.046 -0.746 RESID 63 (K): HA 4.001 4.001 4.017 -0.016 RESID 63 (K): C 175.810 175.810 177.474 -1.664 RESID 63 (K): CA 57.790 57.790 57.696 0.094 RESID 63 (K): CB 32.650 32.650 31.688 0.962 RESID 63 (K): H 8.490 8.490 8.630 -0.140 RESID 64 (E): N 113.950 113.950 118.838 -4.888 RESID 64 (E): HA 3.465 3.465 4.170 -0.705 RESID 64 (E): C 175.250 175.250 175.852 -0.602 RESID 64 (E): CA 57.890 57.890 58.232 -0.342 RESID 64 (E): CB 25.900 25.900 28.179 -2.279 RESID 64 (E): H 9.280 9.280 9.009 0.271 RESID 65 (S): N 114.730 114.730 115.518 -0.788 RESID 65 (S): HA 4.640 4.640 4.427 0.213 RESID 65 (S): C 172.160 172.160 174.107 -1.947 RESID 65 (S): CA 60.890 60.890 60.715 0.175 RESID 65 (S): CB 64.910 64.910 64.241 0.669 RESID 65 (S): H 7.670 7.670 7.877 -0.207 RESID 66 (T): N 117.110 117.110 119.391 -2.281 RESID 66 (T): HA 5.270 5.270 4.995 0.275 RESID 66 (T): C 173.950 173.950 174.330 -0.380 RESID 66 (T): CA 62.340 62.340 61.787 0.553 RESID 66 (T): CB 70.080 70.080 70.004 0.076 RESID 66 (T): H 8.730 8.730 8.516 0.214 RESID 67 (L): N 127.110 127.110 126.722 0.388 RESID 67 (L): HA 5.060 5.060 4.976 0.084 RESID 67 (L): C 175.770 175.770 175.944 -0.174 RESID 67 (L): CA 53.900 53.900 53.745 0.155 RESID 67 (L): CB 44.260 44.260 43.715 0.544 RESID 67 (L): H 9.410 9.410 8.888 0.522 RESID 68 (H): N 118.380 118.380 120.593 -2.213 RESID 68 (H): HA 5.240 5.240 4.876 0.364 RESID 68 (H): C 173.150 173.150 173.191 -0.041 RESID 68 (H): CA 55.000 55.000 54.509 0.491 RESID 68 (H): CB 30.530 30.530 31.713 -1.183 RESID 68 (H): H 9.230 9.230 8.411 0.819 RESID 69 (L): N 124.460 124.460 130.608 -6.148 RESID 69 (L): HA 5.190 5.190 5.429 -0.239 RESID 69 (L): C 175.270 175.270 174.401 0.869 RESID 69 (L): CA 53.890 53.890 53.183 0.707 RESID 69 (L): CB 44.380 44.380 44.555 -0.175 RESID 69 (L): H 8.340 8.340 8.381 -0.041 RESID 70 (V): N 126.940 126.940 121.721 5.219 RESID 70 (V): HA 4.350 4.350 4.466 -0.116 RESID 70 (V): C 174.000 174.000 173.729 0.271 RESID 70 (V): CA 60.800 60.800 60.119 0.681 RESID 70 (V): CB 34.910 34.910 35.632 -0.722 RESID 70 (V): H 9.200 9.200 8.667 0.533 RESID 71 (L): N 123.130 123.130 122.213 0.917 RESID 71 (L): HA 5.060 5.060 5.157 -0.097 RESID 71 (L): C 177.830 177.830 176.555 1.275 RESID 71 (L): CA 53.940 53.940 53.381 0.559 RESID 71 (L): CB 42.850 42.850 43.555 -0.705 RESID 71 (L): H 8.120 8.120 8.330 -0.210 RESID 72 (R): N 123.490 123.490 121.756 1.734 RESID 72 (R): HA 4.301 4.301 4.620 -0.319 RESID 72 (R): C 175.350 175.350 174.676 0.674 RESID 72 (R): CA 55.610 55.610 55.524 0.086 RESID 72 (R): CB 31.350 31.350 31.511 -0.161 RESID 72 (R): H 8.580 8.580 8.206 0.374 N HA C CA CB H RESID 3 (I): -4.198 -0.674 -1.459 1.339 0.981 -0.491 RESID 4 (F): -1.393 0.228 0.185 -1.180 -1.060 -0.037 RESID 5 (V): -2.509 0.076 0.193 -0.504 -0.199 -0.059 RESID 6 (K): -2.708 0.438 1.034 -0.390 1.458 -0.167 RESID 7 (T): -2.418 0.097 0.942 0.775 -1.317 0.005 RESID 8 (L): -1.379 0.375 0.111 -0.503 0.556 0.087 RESID 9 (T): 0.275 0.256 -0.822 -1.408 0.457 -0.351 RESID 10 (G): -1.672 ----- 0.927 0.364 ----- -0.951 RESID 11 (K): -1.097 0.032 0.280 -0.700 0.409 -0.303 RESID 12 (T): 2.534 -0.118 -0.159 0.352 -0.243 0.182 RESID 13 (I): 5.596 -0.231 1.374 0.669 -0.277 0.344 RESID 14 (T): 5.074 -0.219 0.186 2.606 -0.429 0.706 RESID 15 (L): 0.836 0.092 -0.355 -1.420 0.151 0.244 RESID 16 (E): -0.339 -0.611 -0.033 -0.437 -1.926 -0.233 RESID 17 (V): -0.783 -0.144 -0.568 -0.291 1.077 0.208 RESID 18 (E): -1.100 0.258 0.567 0.118 -0.132 0.090 RESID 19 (P): ----- -0.087 -2.184 -0.081 -0.122 ----- RESID 20 (S): -7.276 0.021 0.238 -2.111 0.564 -1.066 RESID 21 (D): 0.799 0.119 0.743 0.298 -0.700 0.453 RESID 22 (T): -3.919 -0.068 0.423 -0.496 0.037 -0.537 RESID 23 (I): -1.634 -0.043 1.286 -1.018 -1.845 0.229 RESID 24 (E): -0.049 0.049 0.044 0.277 -0.846 1.594 RESID 25 (N): 3.331 0.030 0.325 0.012 -0.100 0.161 RESID 26 (V): 0.664 -0.269 0.668 1.042 -0.539 0.124 RESID 27 (K): -1.183 0.341 1.735 0.021 1.631 -0.002 RESID 28 (A): 1.056 0.093 1.309 0.388 -0.788 0.034 RESID 29 (K): 2.723 0.079 2.520 1.044 0.820 0.312 RESID 30 (I): 2.450 -0.251 0.832 1.871 -1.343 0.591 RESID 31 (Q): 3.193 -0.167 0.546 1.013 -0.543 0.974 RESID 32 (D): 0.966 -0.166 0.213 0.938 -0.128 0.048 RESID 33 (K): -3.113 -0.053 0.040 0.809 -0.926 -0.313 RESID 34 (E): -2.942 0.186 0.365 -1.800 1.428 0.387 RESID 35 (G): 0.809 ----- -0.324 0.935 ----- 0.445 RESID 36 (I): -3.962 0.197 -1.242 -0.570 2.457 -1.693 RESID 37 (P): ----- -0.058 0.754 0.080 0.424 ----- RESID 38 (P): ----- -0.090 -0.147 0.728 1.092 ----- RESID 39 (D): -2.598 -0.044 -0.018 -0.312 -0.793 -0.093 RESID 40 (Q): 0.774 -0.010 0.580 -0.452 -0.019 -0.030 RESID 41 (Q): -2.372 -0.240 1.004 1.108 1.599 0.245 RESID 42 (R): -3.237 -0.161 -0.574 0.519 -1.055 -0.286 RESID 43 (L): -1.150 ----- -0.802 -0.467 1.768 0.107 RESID 44 (I): 1.710 -0.102 1.322 0.350 1.770 0.360 RESID 45 (F): -0.865 0.172 0.441 -0.453 0.699 -0.229 RESID 46 (A): 3.646 0.059 -0.929 -0.348 -0.352 0.257 RESID 47 (G): -0.288 ----- -0.814 0.355 ----- -0.306 RESID 48 (K): -0.111 0.077 -0.898 -0.720 0.719 0.035 RESID 49 (Q): -0.754 0.007 0.044 -0.420 -0.598 0.004 RESID 50 (L): -1.278 0.180 0.352 -0.533 -0.031 0.458 RESID 51 (E): -3.139 0.018 -1.233 0.317 -0.180 -0.435 RESID 52 (D): -6.829 0.020 0.260 -0.915 0.191 -0.634 RESID 53 (G): 2.207 ----- 0.769 0.443 ----- 1.023 RESID 54 (R): -1.310 -0.043 -0.163 0.387 -0.538 -0.211 RESID 55 (T): -4.238 0.354 -0.166 -1.213 1.896 -0.203 RESID 56 (L): -3.319 0.144 2.027 0.558 -0.676 -0.604 RESID 57 (S): -0.707 0.054 1.288 -0.265 0.119 0.003 RESID 58 (D): 0.350 -0.054 0.584 0.452 -0.282 0.013 RESID 59 (Y): 0.469 0.022 -0.424 0.976 1.593 -0.240 RESID 60 (N): -2.326 -0.121 -0.214 0.040 0.210 0.386 RESID 61 (I): -2.360 -0.318 -0.007 0.959 -0.690 -1.139 RESID 62 (Q): -0.784 -0.265 -0.054 0.053 -0.343 -0.636 RESID 63 (K): -0.746 -0.016 -1.664 0.094 0.962 -0.140 RESID 64 (E): -4.888 -0.705 -0.602 -0.342 -2.279 0.271 RESID 65 (S): -0.788 0.213 -1.947 0.175 0.669 -0.207 RESID 66 (T): -2.281 0.275 -0.380 0.553 0.076 0.214 RESID 67 (L): 0.388 0.084 -0.174 0.155 0.544 0.522 RESID 68 (H): -2.213 0.364 -0.041 0.491 -1.183 0.819 RESID 69 (L): -6.148 -0.239 0.869 0.707 -0.175 -0.041 RESID 70 (V): 5.219 -0.116 0.271 0.681 -0.722 0.533 RESID 71 (L): 0.917 -0.097 1.275 0.559 -0.705 -0.210 RESID 72 (R): 1.734 -0.319 0.674 0.086 -0.161 0.374 DATA CS_STAT_INFO N RMS: 2.759 ppm Count: 68 Average Difference: 0.701 +/- 2.688 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 74 Average Difference: -0.014 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 71 Average Difference: -0.170 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 0.812 ppm Count: 71 Average Difference: -0.091 +/- 0.813 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 67 Average Difference: -0.031 +/- 0.973 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 68 Average Difference: -0.022 +/- 0.515 ppm ############################################################################ For conformer 264: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.542 1.678 RESID 2 (Q): HA 5.249 5.249 5.388 -0.139 RESID 2 (Q): C 175.920 175.920 174.832 1.088 RESID 2 (Q): CA 55.080 55.080 54.897 0.183 RESID 2 (Q): CB 30.760 30.760 31.185 -0.425 RESID 2 (Q): H 8.900 8.900 8.424 0.476 RESID 3 (I): N 115.340 115.340 117.119 -1.779 RESID 3 (I): HA 4.213 4.213 4.713 -0.499 RESID 3 (I): C 172.450 172.450 173.150 -0.700 RESID 3 (I): CA 59.570 59.570 59.475 0.095 RESID 3 (I): CB 42.210 42.210 42.052 0.158 RESID 3 (I): H 8.320 8.320 8.618 -0.298 RESID 4 (F): N 118.110 118.110 120.789 -2.679 RESID 4 (F): HA 5.630 5.630 5.308 0.322 RESID 4 (F): C 175.320 175.320 175.063 0.257 RESID 4 (F): CA 55.210 55.210 55.870 -0.660 RESID 4 (F): CB 41.480 41.480 42.054 -0.574 RESID 4 (F): H 8.610 8.610 8.258 0.352 RESID 5 (V): N 121.000 121.000 121.551 -0.551 RESID 5 (V): HA 4.725 4.725 5.081 -0.356 RESID 5 (V): C 174.870 174.870 174.584 0.286 RESID 5 (V): CA 60.620 60.620 61.033 -0.413 RESID 5 (V): CB 34.230 34.230 34.708 -0.478 RESID 5 (V): H 9.300 9.300 9.159 0.141 RESID 6 (K): N 127.520 127.520 128.472 -0.952 RESID 6 (K): HA 5.367 5.367 5.401 -0.034 RESID 6 (K): C 177.140 177.140 176.477 0.663 RESID 6 (K): CA 54.520 54.520 54.216 0.304 RESID 6 (K): CB 35.050 35.050 35.827 -0.777 RESID 6 (K): H 8.820 8.820 9.221 -0.401 RESID 7 (T): N 115.400 115.400 118.787 -3.387 RESID 7 (T): HA 4.970 4.970 4.294 0.676 RESID 7 (T): C 176.910 176.910 176.640 0.270 RESID 7 (T): CA 60.470 60.470 61.724 -1.254 RESID 7 (T): CB 70.630 70.630 70.294 0.336 RESID 7 (T): H 8.730 8.730 8.967 -0.237 RESID 8 (L): N 121.330 121.330 119.610 1.720 RESID 8 (L): HA 4.310 4.310 4.367 -0.057 RESID 8 (L): C 178.800 178.800 177.605 1.195 RESID 8 (L): CA 57.580 57.580 58.003 -0.423 RESID 8 (L): CB 41.970 41.970 41.130 0.840 RESID 8 (L): H 9.100 9.100 8.198 0.902 RESID 9 (T): N 105.590 105.590 106.648 -1.058 RESID 9 (T): HA 4.428 4.428 4.312 0.116 RESID 9 (T): C 175.520 175.520 175.856 -0.336 RESID 9 (T): CA 61.400 61.400 61.621 -0.221 RESID 9 (T): CB 69.140 69.140 68.578 0.562 RESID 9 (T): H 7.630 7.630 7.471 0.159 RESID 10 (G): N 108.890 108.890 111.649 -2.759 RESID 10 (G): C 174.070 174.070 174.039 0.031 RESID 10 (G): CA 45.460 45.460 45.484 -0.024 RESID 10 (G): H 7.810 7.810 8.635 -0.825 RESID 11 (K): N 121.600 121.600 120.482 1.118 RESID 11 (K): HA 4.361 4.361 4.536 -0.175 RESID 11 (K): C 175.940 175.940 175.264 0.676 RESID 11 (K): CA 56.280 56.280 55.694 0.586 RESID 11 (K): CB 33.200 33.200 33.593 -0.393 RESID 11 (K): H 7.280 7.280 7.693 -0.413 RESID 12 (T): N 120.440 120.440 117.499 2.941 RESID 12 (T): HA 5.046 5.046 5.269 -0.223 RESID 12 (T): C 174.320 174.320 174.160 0.160 RESID 12 (T): CA 62.390 62.390 61.779 0.611 RESID 12 (T): CB 69.910 69.910 70.133 -0.223 RESID 12 (T): H 8.650 8.650 8.288 0.362 RESID 13 (I): N 127.110 127.110 127.643 -0.533 RESID 13 (I): HA 4.544 4.544 4.472 0.072 RESID 13 (I): C 175.220 175.220 174.837 0.383 RESID 13 (I): CA 59.980 59.980 60.347 -0.367 RESID 13 (I): CB 40.950 40.950 40.956 -0.006 RESID 13 (I): H 9.450 9.450 9.279 0.171 RESID 14 (T): N 121.520 121.520 122.170 -0.650 RESID 14 (T): HA 4.964 4.964 4.745 0.219 RESID 14 (T): C 173.790 173.790 173.741 0.049 RESID 14 (T): CA 61.940 61.940 62.138 -0.198 RESID 14 (T): CB 69.650 69.650 69.700 -0.050 RESID 14 (T): H 8.710 8.710 8.530 0.180 RESID 15 (L): N 124.800 124.800 127.384 -2.584 RESID 15 (L): HA 4.780 4.780 4.666 0.114 RESID 15 (L): C 174.670 174.670 175.060 -0.390 RESID 15 (L): CA 52.830 52.830 53.596 -0.766 RESID 15 (L): CB 47.070 47.070 45.365 1.705 RESID 15 (L): H 8.710 8.710 9.004 -0.294 RESID 16 (E): N 122.160 122.160 123.459 -1.299 RESID 16 (E): HA 4.917 4.917 4.982 -0.065 RESID 16 (E): C 175.860 175.860 175.842 0.018 RESID 16 (E): CA 54.820 54.820 55.207 -0.387 RESID 16 (E): CB 29.450 29.450 30.369 -0.919 RESID 16 (E): H 8.140 8.140 8.721 -0.581 RESID 17 (V): N 117.210 117.210 122.468 -5.258 RESID 17 (V): HA 4.714 4.714 5.060 -0.346 RESID 17 (V): C 174.160 174.160 174.691 -0.531 RESID 17 (V): CA 58.430 58.430 59.212 -0.782 RESID 17 (V): CB 36.400 36.400 35.530 0.870 RESID 17 (V): H 8.900 8.900 8.925 -0.025 RESID 18 (E): N 118.990 118.990 119.945 -0.955 RESID 18 (E): HA 5.079 5.079 4.790 0.289 RESID 18 (E): C 176.160 176.160 175.645 0.515 RESID 18 (E): CA 52.720 52.720 53.104 -0.384 RESID 18 (E): CB 30.310 30.310 30.762 -0.452 RESID 18 (E): H 8.640 8.640 9.039 -0.399 RESID 19 (P): HA 4.141 4.141 4.171 -0.030 RESID 19 (P): C 175.310 175.310 177.399 -2.089 RESID 19 (P): CA 65.470 65.470 65.926 -0.456 RESID 19 (P): CB 31.950 31.950 31.874 0.076 RESID 20 (S): N 103.400 103.400 109.576 -6.176 RESID 20 (S): HA 4.370 4.370 4.261 0.109 RESID 20 (S): C 174.660 174.660 174.598 0.062 RESID 20 (S): CA 57.400 57.400 58.585 -1.185 RESID 20 (S): CB 63.370 63.370 62.459 0.911 RESID 20 (S): H 7.040 7.040 8.297 -1.257 RESID 21 (D): N 123.480 123.480 124.134 -0.654 RESID 21 (D): HA 4.695 4.695 4.755 -0.060 RESID 21 (D): C 176.360 176.360 175.937 0.423 RESID 21 (D): CA 55.700 55.700 55.019 0.681 RESID 21 (D): CB 40.800 40.800 41.687 -0.887 RESID 21 (D): H 8.030 8.030 8.126 -0.096 RESID 22 (T): N 108.800 108.800 112.153 -3.353 RESID 22 (T): HA 4.920 4.920 4.724 0.196 RESID 22 (T): C 176.750 176.750 175.959 0.791 RESID 22 (T): CA 59.690 59.690 60.907 -1.217 RESID 22 (T): CB 71.200 71.200 70.582 0.619 RESID 22 (T): H 7.900 7.900 8.296 -0.396 RESID 23 (I): N 121.190 121.190 122.382 -1.192 RESID 23 (I): HA 3.657 3.657 3.873 -0.216 RESID 23 (I): C 179.040 179.040 177.730 1.310 RESID 23 (I): CA 62.260 62.260 62.581 -0.321 RESID 23 (I): CB 34.350 34.350 36.615 -2.265 RESID 23 (I): H 8.560 8.560 8.809 -0.249 RESID 24 (E): N 120.830 120.830 120.780 0.050 RESID 24 (E): HA 3.917 3.917 3.848 0.069 RESID 24 (E): C 178.640 178.640 178.679 -0.039 RESID 24 (E): CA 60.220 60.220 60.269 -0.049 RESID 24 (E): CB 28.280 28.280 29.307 -1.027 RESID 24 (E): H 9.760 9.760 8.304 1.456 RESID 25 (N): N 120.570 120.570 117.492 3.078 RESID 25 (N): HA 4.525 4.525 4.541 -0.016 RESID 25 (N): C 178.380 178.380 177.856 0.524 RESID 25 (N): CA 56.060 56.060 56.002 0.058 RESID 25 (N): CB 38.450 38.450 38.759 -0.309 RESID 25 (N): H 7.920 7.920 7.575 0.345 RESID 26 (V): N 121.710 121.710 120.025 1.685 RESID 26 (V): HA 3.397 3.397 3.730 -0.333 RESID 26 (V): C 177.950 177.950 177.932 0.018 RESID 26 (V): CA 67.660 67.660 66.096 1.565 RESID 26 (V): CB 30.840 30.840 30.953 -0.113 RESID 26 (V): H 8.070 8.070 8.447 -0.377 RESID 27 (K): N 118.860 118.860 120.432 -1.572 RESID 27 (K): HA 4.580 4.580 4.233 0.347 RESID 27 (K): C 180.550 180.550 179.123 1.427 RESID 27 (K): CA 59.250 59.250 59.579 -0.329 RESID 27 (K): CB 33.730 33.730 32.257 1.474 RESID 27 (K): H 8.560 8.560 8.361 0.199 RESID 28 (A): N 123.440 123.440 122.816 0.624 RESID 28 (A): HA 4.160 4.160 4.120 0.040 RESID 28 (A): C 180.300 180.300 179.303 0.997 RESID 28 (A): CA 55.370 55.370 55.068 0.302 RESID 28 (A): CB 17.710 17.710 18.449 -0.739 RESID 28 (A): H 8.060 8.060 8.177 -0.117 RESID 29 (K): N 119.940 119.940 117.375 2.565 RESID 29 (K): HA 4.207 4.207 4.125 0.082 RESID 29 (K): C 180.320 180.320 178.657 1.663 RESID 29 (K): CA 59.650 59.650 58.960 0.690 RESID 29 (K): CB 33.290 33.290 32.394 0.896 RESID 29 (K): H 7.850 7.850 7.641 0.209 RESID 30 (I): N 121.080 121.080 119.154 1.926 RESID 30 (I): HA 3.507 3.507 3.845 -0.338 RESID 30 (I): C 178.310 178.310 177.435 0.875 RESID 30 (I): CA 66.150 66.150 63.747 2.403 RESID 30 (I): CB 36.800 36.800 37.590 -0.790 RESID 30 (I): H 8.280 8.280 7.581 0.699 RESID 31 (Q): N 123.490 123.490 121.299 2.191 RESID 31 (Q): HA 3.829 3.829 3.882 -0.053 RESID 31 (Q): C 178.890 178.890 178.305 0.585 RESID 31 (Q): CA 60.000 60.000 59.417 0.583 RESID 31 (Q): CB 27.720 27.720 28.534 -0.814 RESID 31 (Q): H 8.580 8.580 8.458 0.122 RESID 32 (D): N 119.360 119.360 119.421 -0.061 RESID 32 (D): HA 4.354 4.354 4.397 -0.043 RESID 32 (D): C 177.250 177.250 177.886 -0.636 RESID 32 (D): CA 57.190 57.190 56.911 0.279 RESID 32 (D): CB 40.580 40.580 40.429 0.151 RESID 32 (D): H 8.010 8.010 7.876 0.134 RESID 33 (K): N 115.130 115.130 117.580 -2.450 RESID 33 (K): HA 4.337 4.337 4.339 -0.002 RESID 33 (K): C 177.870 177.870 177.130 0.740 RESID 33 (K): CA 58.050 58.050 57.228 0.822 RESID 33 (K): CB 34.170 34.170 33.383 0.787 RESID 33 (K): H 7.430 7.430 7.437 -0.007 RESID 34 (E): N 113.870 113.870 115.190 -1.320 RESID 34 (E): HA 4.625 4.625 4.516 0.109 RESID 34 (E): C 177.840 177.840 177.391 0.449 RESID 34 (E): CA 55.170 55.170 56.302 -1.132 RESID 34 (E): CB 32.660 32.660 32.275 0.385 RESID 34 (E): H 8.740 8.740 8.025 0.715 RESID 35 (G): N 108.650 108.650 109.157 -0.507 RESID 35 (G): C 173.960 173.960 174.025 -0.065 RESID 35 (G): CA 46.080 46.080 45.519 0.561 RESID 35 (G): H 8.530 8.530 8.377 0.153 RESID 36 (I): N 119.880 119.880 117.415 2.465 RESID 36 (I): HA 4.445 4.445 4.640 -0.195 RESID 36 (I): C 173.590 173.590 173.487 0.103 RESID 36 (I): CA 57.750 57.750 57.349 0.401 RESID 36 (I): CB 40.580 40.580 38.958 1.622 RESID 36 (I): H 6.150 6.150 7.365 -1.215 RESID 37 (P): HA 4.634 4.634 4.712 -0.078 RESID 37 (P): C 176.940 176.940 176.165 0.775 RESID 37 (P): CA 61.660 61.660 61.136 0.524 RESID 37 (P): CB 31.850 31.850 30.846 1.004 RESID 38 (P): HA 4.117 4.117 4.158 -0.041 RESID 38 (P): C 178.320 178.320 177.665 0.655 RESID 38 (P): CA 66.260 66.260 65.527 0.733 RESID 38 (P): CB 32.890 32.890 31.717 1.173 RESID 39 (D): N 113.380 113.380 114.560 -1.180 RESID 39 (D): HA 4.430 4.430 4.413 0.017 RESID 39 (D): C 177.090 177.090 178.107 -1.017 RESID 39 (D): CA 55.640 55.640 56.449 -0.809 RESID 39 (D): CB 39.540 39.540 39.786 -0.246 RESID 39 (D): H 8.550 8.550 8.809 -0.259 RESID 40 (Q): N 116.780 116.780 118.068 -1.288 RESID 40 (Q): HA 4.464 4.464 4.696 -0.232 RESID 40 (Q): C 175.380 175.380 175.897 -0.517 RESID 40 (Q): CA 55.640 55.640 56.229 -0.589 RESID 40 (Q): CB 30.140 30.140 30.159 -0.019 RESID 40 (Q): H 7.820 7.820 8.034 -0.214 RESID 41 (Q): N 117.720 117.720 119.224 -1.504 RESID 41 (Q): HA 4.244 4.244 4.376 -0.132 RESID 41 (Q): C 176.300 176.300 174.904 1.396 RESID 41 (Q): CA 56.470 56.470 56.175 0.295 RESID 41 (Q): CB 31.650 31.650 29.817 1.833 RESID 41 (Q): H 7.480 7.480 7.194 0.286 RESID 42 (R): N 122.680 122.680 125.597 -2.917 RESID 42 (R): HA 4.500 4.500 4.749 -0.249 RESID 42 (R): C 174.050 174.050 173.875 0.175 RESID 42 (R): CA 55.050 55.050 54.921 0.129 RESID 42 (R): CB 31.750 31.750 33.072 -1.322 RESID 42 (R): H 8.530 8.530 8.991 -0.461 RESID 43 (L): N 124.040 124.040 127.188 -3.148 RESID 43 (L): C 175.290 175.290 175.657 -0.367 RESID 43 (L): CA 52.980 52.980 53.802 -0.822 RESID 43 (L): CB 45.790 45.790 44.105 1.685 RESID 43 (L): H 8.820 8.820 8.771 0.049 RESID 44 (I): N 121.920 121.920 121.774 0.146 RESID 44 (I): HA 4.992 4.992 5.079 -0.087 RESID 44 (I): C 176.060 176.060 175.524 0.536 RESID 44 (I): CA 58.980 58.980 60.574 -1.594 RESID 44 (I): CB 41.420 41.420 40.858 0.562 RESID 44 (I): H 9.030 9.030 8.974 0.056 RESID 45 (F): N 125.390 125.390 130.164 -4.774 RESID 45 (F): HA 5.045 5.045 4.642 0.403 RESID 45 (F): C 174.470 174.470 175.376 -0.906 RESID 45 (F): CA 57.020 57.020 58.403 -1.383 RESID 45 (F): CB 43.760 43.760 40.004 3.756 RESID 45 (F): H 8.830 8.830 7.973 0.857 RESID 46 (A): N 132.200 132.200 122.599 9.601 RESID 46 (A): HA 3.690 3.690 4.275 -0.585 RESID 46 (A): C 177.290 177.290 177.330 -0.040 RESID 46 (A): CA 52.540 52.540 51.450 1.090 RESID 46 (A): CB 16.570 16.570 16.896 -0.326 RESID 46 (A): H 8.810 8.810 8.052 0.758 RESID 47 (G): N 102.340 102.340 108.992 -6.652 RESID 47 (G): C 173.810 173.810 174.029 -0.219 RESID 47 (G): CA 45.350 45.350 45.355 -0.005 RESID 47 (G): H 8.130 8.130 8.494 -0.364 RESID 48 (K): N 121.570 121.570 120.616 0.954 RESID 48 (K): HA 4.622 4.622 4.597 0.025 RESID 48 (K): C 174.700 174.700 175.261 -0.561 RESID 48 (K): CA 54.550 54.550 55.035 -0.485 RESID 48 (K): CB 34.530 34.530 34.555 -0.025 RESID 48 (K): H 7.980 7.980 7.723 0.257 RESID 49 (Q): N 122.410 122.410 121.183 1.227 RESID 49 (Q): HA 4.560 4.560 4.571 -0.011 RESID 49 (Q): C 175.670 175.670 175.848 -0.178 RESID 49 (Q): CA 55.740 55.740 55.822 -0.082 RESID 49 (Q): CB 29.000 29.000 28.799 0.201 RESID 49 (Q): H 8.600 8.600 8.481 0.119 RESID 50 (L): N 125.520 125.520 127.338 -1.818 RESID 50 (L): HA 4.090 4.090 4.264 -0.174 RESID 50 (L): C 176.660 176.660 176.941 -0.281 RESID 50 (L): CA 54.240 54.240 54.997 -0.757 RESID 50 (L): CB 41.570 41.570 42.226 -0.656 RESID 50 (L): H 8.530 8.530 8.793 -0.263 RESID 51 (E): N 122.940 122.940 122.529 0.411 RESID 51 (E): HA 4.488 4.488 4.576 -0.088 RESID 51 (E): C 175.870 175.870 176.789 -0.919 RESID 51 (E): CA 55.960 55.960 55.522 0.438 RESID 51 (E): CB 31.570 31.570 31.484 0.086 RESID 51 (E): H 8.400 8.400 8.598 -0.198 RESID 52 (D): N 120.030 120.030 124.649 -4.619 RESID 52 (D): HA 4.359 4.359 4.481 -0.122 RESID 52 (D): C 177.330 177.330 177.766 -0.436 RESID 52 (D): CA 56.960 56.960 57.346 -0.386 RESID 52 (D): CB 40.850 40.850 40.891 -0.041 RESID 52 (D): H 8.160 8.160 8.885 -0.725 RESID 53 (G): N 106.660 106.660 106.107 0.553 RESID 53 (G): C 174.870 174.870 173.948 0.922 RESID 53 (G): CA 45.170 45.170 44.826 0.344 RESID 53 (G): H 9.390 9.390 8.405 0.985 RESID 54 (R): N 119.050 119.050 121.971 -2.921 RESID 54 (R): HA 4.695 4.695 4.528 0.167 RESID 54 (R): C 175.350 175.350 175.360 -0.010 RESID 54 (R): CA 54.390 54.390 53.714 0.676 RESID 54 (R): CB 32.650 32.650 32.507 0.143 RESID 54 (R): H 7.460 7.460 7.380 0.080 RESID 55 (T): N 108.400 108.400 113.941 -5.541 RESID 55 (T): HA 5.240 5.240 5.011 0.229 RESID 55 (T): C 176.560 176.560 175.634 0.926 RESID 55 (T): CA 59.690 59.690 60.394 -0.704 RESID 55 (T): CB 72.260 72.260 70.996 1.264 RESID 55 (T): H 8.730 8.730 8.801 -0.071 RESID 56 (L): N 117.920 117.920 121.417 -3.497 RESID 56 (L): HA 4.060 4.060 4.096 -0.036 RESID 56 (L): C 180.810 180.810 178.805 2.005 RESID 56 (L): CA 58.710 58.710 58.014 0.696 RESID 56 (L): CB 40.370 40.370 41.581 -1.211 RESID 56 (L): H 8.140 8.140 8.410 -0.270 RESID 57 (S): N 113.330 113.330 115.743 -2.413 RESID 57 (S): HA 4.370 4.370 4.059 0.311 RESID 57 (S): C 178.310 178.310 176.843 1.467 RESID 57 (S): CA 61.080 61.080 62.101 -1.021 RESID 57 (S): CB 62.530 62.530 63.055 -0.525 RESID 57 (S): H 8.470 8.470 8.339 0.131 RESID 58 (D): N 124.190 124.190 121.411 2.779 RESID 58 (D): HA 4.296 4.296 4.361 -0.065 RESID 58 (D): C 177.400 177.400 177.223 0.177 RESID 58 (D): CA 57.180 57.180 56.739 0.441 RESID 58 (D): CB 40.100 40.100 40.470 -0.370 RESID 58 (D): H 7.930 7.930 7.807 0.123 RESID 59 (Y): N 115.510 115.510 115.802 -0.292 RESID 59 (Y): HA 4.670 4.670 4.537 0.133 RESID 59 (Y): C 174.700 174.700 174.882 -0.182 RESID 59 (Y): CA 58.250 58.250 57.904 0.346 RESID 59 (Y): CB 40.070 40.070 38.353 1.716 RESID 59 (Y): H 7.250 7.250 7.149 0.101 RESID 60 (N): N 115.900 115.900 115.610 0.290 RESID 60 (N): HA 4.355 4.355 4.383 -0.028 RESID 60 (N): C 174.340 174.340 174.323 0.017 RESID 60 (N): CA 54.120 54.120 54.437 -0.317 RESID 60 (N): CB 37.410 37.410 36.540 0.870 RESID 60 (N): H 8.150 8.150 8.022 0.128 RESID 61 (I): N 118.600 118.600 119.478 -0.878 RESID 61 (I): HA 3.393 3.393 3.879 -0.486 RESID 61 (I): C 174.610 174.610 175.427 -0.817 RESID 61 (I): CA 62.420 62.420 61.579 0.841 RESID 61 (I): CB 36.740 36.740 38.325 -1.585 RESID 61 (I): H 7.250 7.250 7.779 -0.529 RESID 62 (Q): N 124.740 124.740 125.954 -1.214 RESID 62 (Q): HA 4.506 4.506 4.778 -0.272 RESID 62 (Q): C 175.970 175.970 175.734 0.236 RESID 62 (Q): CA 53.660 53.660 53.585 0.075 RESID 62 (Q): CB 31.650 31.650 31.422 0.228 RESID 62 (Q): H 7.610 7.610 8.090 -0.480 RESID 63 (K): N 120.300 120.300 121.607 -1.307 RESID 63 (K): HA 4.001 4.001 4.149 -0.148 RESID 63 (K): C 175.810 175.810 176.930 -1.120 RESID 63 (K): CA 57.790 57.790 57.560 0.230 RESID 63 (K): CB 32.650 32.650 31.914 0.736 RESID 63 (K): H 8.490 8.490 8.516 -0.026 RESID 64 (E): N 113.950 113.950 119.648 -5.698 RESID 64 (E): HA 3.465 3.465 3.699 -0.234 RESID 64 (E): C 175.250 175.250 176.013 -0.763 RESID 64 (E): CA 57.890 57.890 57.842 0.048 RESID 64 (E): CB 25.900 25.900 29.039 -3.139 RESID 64 (E): H 9.280 9.280 8.844 0.436 RESID 65 (S): N 114.730 114.730 116.091 -1.361 RESID 65 (S): HA 4.640 4.640 4.424 0.216 RESID 65 (S): C 172.160 172.160 173.846 -1.686 RESID 65 (S): CA 60.890 60.890 60.608 0.282 RESID 65 (S): CB 64.910 64.910 64.060 0.850 RESID 65 (S): H 7.670 7.670 7.506 0.164 RESID 66 (T): N 117.110 117.110 119.937 -2.827 RESID 66 (T): HA 5.270 5.270 5.123 0.147 RESID 66 (T): C 173.950 173.950 174.105 -0.155 RESID 66 (T): CA 62.340 62.340 61.606 0.734 RESID 66 (T): CB 70.080 70.080 71.147 -1.067 RESID 66 (T): H 8.730 8.730 8.475 0.255 RESID 67 (L): N 127.110 127.110 126.436 0.674 RESID 67 (L): HA 5.060 5.060 4.919 0.141 RESID 67 (L): C 175.770 175.770 175.136 0.634 RESID 67 (L): CA 53.900 53.900 53.903 -0.003 RESID 67 (L): CB 44.260 44.260 44.358 -0.098 RESID 67 (L): H 9.410 9.410 9.111 0.299 RESID 68 (H): N 118.380 118.380 120.675 -2.295 RESID 68 (H): HA 5.240 5.240 5.394 -0.154 RESID 68 (H): C 173.150 173.150 173.788 -0.638 RESID 68 (H): CA 55.000 55.000 54.456 0.544 RESID 68 (H): CB 30.530 30.530 32.789 -2.260 RESID 68 (H): H 9.230 9.230 9.180 0.050 RESID 69 (L): N 124.460 124.460 128.681 -4.221 RESID 69 (L): HA 5.190 5.190 5.229 -0.039 RESID 69 (L): C 175.270 175.270 174.270 1.000 RESID 69 (L): CA 53.890 53.890 53.291 0.599 RESID 69 (L): CB 44.380 44.380 45.108 -0.728 RESID 69 (L): H 8.340 8.340 8.197 0.143 RESID 70 (V): N 126.940 126.940 122.006 4.934 RESID 70 (V): HA 4.350 4.350 4.508 -0.158 RESID 70 (V): C 174.000 174.000 173.437 0.563 RESID 70 (V): CA 60.800 60.800 60.359 0.441 RESID 70 (V): CB 34.910 34.910 35.823 -0.913 RESID 70 (V): H 9.200 9.200 9.036 0.164 RESID 71 (L): N 123.130 123.130 124.175 -1.045 RESID 71 (L): HA 5.060 5.060 5.108 -0.048 RESID 71 (L): C 177.830 177.830 176.840 0.990 RESID 71 (L): CA 53.940 53.940 54.331 -0.391 RESID 71 (L): CB 42.850 42.850 42.495 0.355 RESID 71 (L): H 8.120 8.120 8.397 -0.277 RESID 72 (R): N 123.490 123.490 123.220 0.270 RESID 72 (R): HA 4.301 4.301 4.629 -0.328 RESID 72 (R): C 175.350 175.350 174.236 1.114 RESID 72 (R): CA 55.610 55.610 55.221 0.389 RESID 72 (R): CB 31.350 31.350 33.292 -1.942 RESID 72 (R): H 8.580 8.580 8.499 0.081 N HA C CA CB H RESID 3 (I): -1.779 -0.499 -0.700 0.095 0.158 -0.298 RESID 4 (F): -2.679 0.322 0.257 -0.660 -0.574 0.352 RESID 5 (V): -0.551 -0.356 0.286 -0.413 -0.478 0.141 RESID 6 (K): -0.952 -0.034 0.663 0.304 -0.777 -0.401 RESID 7 (T): -3.387 0.676 0.270 -1.254 0.336 -0.237 RESID 8 (L): 1.720 -0.057 1.195 -0.423 0.840 0.902 RESID 9 (T): -1.058 0.116 -0.336 -0.221 0.562 0.159 RESID 10 (G): -2.759 ----- 0.031 -0.024 ----- -0.825 RESID 11 (K): 1.118 -0.175 0.676 0.586 -0.393 -0.413 RESID 12 (T): 2.941 -0.223 0.160 0.611 -0.223 0.362 RESID 13 (I): -0.533 0.072 0.383 -0.367 -0.006 0.171 RESID 14 (T): -0.650 0.219 0.049 -0.198 -0.050 0.180 RESID 15 (L): -2.584 0.114 -0.390 -0.766 1.705 -0.294 RESID 16 (E): -1.299 -0.065 0.018 -0.387 -0.919 -0.581 RESID 17 (V): -5.258 -0.346 -0.531 -0.782 0.870 -0.025 RESID 18 (E): -0.955 0.289 0.515 -0.384 -0.452 -0.399 RESID 19 (P): ----- -0.030 -2.089 -0.456 0.076 ----- RESID 20 (S): -6.176 0.109 0.062 -1.185 0.911 -1.257 RESID 21 (D): -0.654 -0.060 0.423 0.681 -0.887 -0.096 RESID 22 (T): -3.353 0.196 0.791 -1.217 0.619 -0.396 RESID 23 (I): -1.192 -0.216 1.310 -0.321 -2.265 -0.249 RESID 24 (E): 0.050 0.069 -0.039 -0.049 -1.027 1.456 RESID 25 (N): 3.078 -0.016 0.524 0.058 -0.309 0.345 RESID 26 (V): 1.685 -0.333 0.018 1.565 -0.113 -0.377 RESID 27 (K): -1.572 0.347 1.427 -0.329 1.474 0.199 RESID 28 (A): 0.624 0.040 0.997 0.302 -0.739 -0.117 RESID 29 (K): 2.565 0.082 1.663 0.690 0.896 0.209 RESID 30 (I): 1.926 -0.338 0.875 2.403 -0.790 0.699 RESID 31 (Q): 2.191 -0.053 0.585 0.583 -0.814 0.122 RESID 32 (D): -0.061 -0.043 -0.636 0.279 0.151 0.134 RESID 33 (K): -2.450 -0.002 0.740 0.822 0.787 -0.007 RESID 34 (E): -1.320 0.109 0.449 -1.132 0.385 0.715 RESID 35 (G): -0.507 ----- -0.065 0.561 ----- 0.153 RESID 36 (I): 2.465 -0.195 0.103 0.401 1.622 -1.215 RESID 37 (P): ----- -0.078 0.775 0.524 1.004 ----- RESID 38 (P): ----- -0.041 0.655 0.733 1.173 ----- RESID 39 (D): -1.180 0.017 -1.017 -0.809 -0.246 -0.259 RESID 40 (Q): -1.288 -0.232 -0.517 -0.589 -0.019 -0.214 RESID 41 (Q): -1.504 -0.132 1.396 0.295 1.833 0.286 RESID 42 (R): -2.917 -0.249 0.175 0.129 -1.322 -0.461 RESID 43 (L): -3.148 ----- -0.367 -0.822 1.685 0.049 RESID 44 (I): 0.146 -0.087 0.536 -1.594 0.562 0.056 RESID 45 (F): -4.774 0.403 -0.906 -1.383 3.756 0.857 RESID 46 (A): 9.601 -0.585 -0.040 1.090 -0.326 0.758 RESID 47 (G): -6.652 ----- -0.219 -0.005 ----- -0.364 RESID 48 (K): 0.954 0.025 -0.561 -0.485 -0.025 0.257 RESID 49 (Q): 1.227 -0.011 -0.178 -0.082 0.201 0.119 RESID 50 (L): -1.818 -0.174 -0.281 -0.757 -0.656 -0.263 RESID 51 (E): 0.411 -0.088 -0.919 0.438 0.086 -0.198 RESID 52 (D): -4.619 -0.122 -0.436 -0.386 -0.041 -0.725 RESID 53 (G): 0.553 ----- 0.922 0.344 ----- 0.985 RESID 54 (R): -2.921 0.167 -0.010 0.676 0.143 0.080 RESID 55 (T): -5.541 0.229 0.926 -0.704 1.264 -0.071 RESID 56 (L): -3.497 -0.036 2.005 0.696 -1.211 -0.270 RESID 57 (S): -2.413 0.311 1.467 -1.021 -0.525 0.131 RESID 58 (D): 2.779 -0.065 0.177 0.441 -0.370 0.123 RESID 59 (Y): -0.292 0.133 -0.182 0.346 1.716 0.101 RESID 60 (N): 0.290 -0.028 0.017 -0.317 0.870 0.128 RESID 61 (I): -0.878 -0.486 -0.817 0.841 -1.585 -0.529 RESID 62 (Q): -1.214 -0.272 0.236 0.075 0.228 -0.480 RESID 63 (K): -1.307 -0.148 -1.120 0.230 0.736 -0.026 RESID 64 (E): -5.698 -0.234 -0.763 0.048 -3.139 0.436 RESID 65 (S): -1.361 0.216 -1.686 0.282 0.850 0.164 RESID 66 (T): -2.827 0.147 -0.155 0.734 -1.067 0.255 RESID 67 (L): 0.674 0.141 0.634 -0.003 -0.098 0.299 RESID 68 (H): -2.295 -0.154 -0.638 0.544 -2.260 0.050 RESID 69 (L): -4.221 -0.039 1.000 0.599 -0.728 0.143 RESID 70 (V): 4.934 -0.158 0.563 0.441 -0.913 0.164 RESID 71 (L): -1.045 -0.048 0.990 -0.391 0.355 -0.277 RESID 72 (R): 0.270 -0.328 1.114 0.389 -1.942 0.081 DATA CS_STAT_INFO N RMS: 2.848 ppm Count: 68 Average Difference: 0.901 +/- 2.722 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 74 Average Difference: -0.000 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.798 ppm Count: 71 Average Difference: -0.191 +/- 0.780 ppm DATA CS_STAT_INFO CA RMS: 0.705 ppm Count: 71 Average Difference: -0.001 +/- 0.710 ppm DATA CS_STAT_INFO CB RMS: 1.105 ppm Count: 67 Average Difference: -0.002 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 68 Average Difference: -0.014 +/- 0.468 ppm ############################################################################ For conformer 265: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.619 0.601 RESID 2 (Q): HA 5.249 5.249 5.411 -0.162 RESID 2 (Q): C 175.920 175.920 174.780 1.140 RESID 2 (Q): CA 55.080 55.080 54.478 0.602 RESID 2 (Q): CB 30.760 30.760 31.233 -0.473 RESID 2 (Q): H 8.900 8.900 8.451 0.449 RESID 3 (I): N 115.340 115.340 118.090 -2.750 RESID 3 (I): HA 4.213 4.213 4.788 -0.575 RESID 3 (I): C 172.450 172.450 173.297 -0.847 RESID 3 (I): CA 59.570 59.570 59.161 0.409 RESID 3 (I): CB 42.210 42.210 42.018 0.192 RESID 3 (I): H 8.320 8.320 7.884 0.436 RESID 4 (F): N 118.110 118.110 120.084 -1.974 RESID 4 (F): HA 5.630 5.630 5.589 0.041 RESID 4 (F): C 175.320 175.320 175.597 -0.277 RESID 4 (F): CA 55.210 55.210 55.767 -0.557 RESID 4 (F): CB 41.480 41.480 42.205 -0.725 RESID 4 (F): H 8.610 8.610 8.582 0.028 RESID 5 (V): N 121.000 121.000 122.447 -1.447 RESID 5 (V): HA 4.725 4.725 5.021 -0.296 RESID 5 (V): C 174.870 174.870 175.345 -0.475 RESID 5 (V): CA 60.620 60.620 61.136 -0.517 RESID 5 (V): CB 34.230 34.230 33.666 0.564 RESID 5 (V): H 9.300 9.300 9.367 -0.067 RESID 6 (K): N 127.520 127.520 128.333 -0.813 RESID 6 (K): HA 5.367 5.367 5.309 0.058 RESID 6 (K): C 177.140 177.140 177.150 -0.010 RESID 6 (K): CA 54.520 54.520 55.030 -0.510 RESID 6 (K): CB 35.050 35.050 35.209 -0.159 RESID 6 (K): H 8.820 8.820 9.184 -0.364 RESID 7 (T): N 115.400 115.400 116.728 -1.328 RESID 7 (T): HA 4.970 4.970 4.576 0.394 RESID 7 (T): C 176.910 176.910 176.776 0.134 RESID 7 (T): CA 60.470 60.470 61.087 -0.616 RESID 7 (T): CB 70.630 70.630 70.398 0.231 RESID 7 (T): H 8.730 8.730 8.524 0.206 RESID 8 (L): N 121.330 121.330 119.985 1.345 RESID 8 (L): HA 4.310 4.310 4.288 0.022 RESID 8 (L): C 178.800 178.800 178.427 0.373 RESID 8 (L): CA 57.580 57.580 57.793 -0.213 RESID 8 (L): CB 41.970 41.970 41.772 0.198 RESID 8 (L): H 9.100 9.100 8.838 0.262 RESID 9 (T): N 105.590 105.590 109.169 -3.579 RESID 9 (T): HA 4.428 4.428 4.280 0.148 RESID 9 (T): C 175.520 175.520 175.793 -0.273 RESID 9 (T): CA 61.400 61.400 62.388 -0.988 RESID 9 (T): CB 69.140 69.140 69.113 0.027 RESID 9 (T): H 7.630 7.630 7.870 -0.240 RESID 10 (G): N 108.890 108.890 110.786 -1.896 RESID 10 (G): C 174.070 174.070 173.574 0.496 RESID 10 (G): CA 45.460 45.460 45.025 0.435 RESID 10 (G): H 7.810 7.810 7.717 0.093 RESID 11 (K): N 121.600 121.600 121.785 -0.185 RESID 11 (K): HA 4.361 4.361 4.566 -0.205 RESID 11 (K): C 175.940 175.940 175.187 0.753 RESID 11 (K): CA 56.280 56.280 56.157 0.123 RESID 11 (K): CB 33.200 33.200 33.618 -0.418 RESID 11 (K): H 7.280 7.280 7.657 -0.377 RESID 12 (T): N 120.440 120.440 120.461 -0.021 RESID 12 (T): HA 5.046 5.046 5.198 -0.152 RESID 12 (T): C 174.320 174.320 174.679 -0.359 RESID 12 (T): CA 62.390 62.390 61.171 1.219 RESID 12 (T): CB 69.910 69.910 70.082 -0.172 RESID 12 (T): H 8.650 8.650 8.263 0.387 RESID 13 (I): N 127.110 127.110 122.779 4.331 RESID 13 (I): HA 4.544 4.544 4.809 -0.265 RESID 13 (I): C 175.220 175.220 174.577 0.643 RESID 13 (I): CA 59.980 59.980 59.240 0.740 RESID 13 (I): CB 40.950 40.950 40.923 0.027 RESID 13 (I): H 9.450 9.450 9.013 0.437 RESID 14 (T): N 121.520 121.520 121.904 -0.384 RESID 14 (T): HA 4.964 4.964 5.030 -0.066 RESID 14 (T): C 173.790 173.790 173.739 0.051 RESID 14 (T): CA 61.940 61.940 61.795 0.145 RESID 14 (T): CB 69.650 69.650 69.850 -0.201 RESID 14 (T): H 8.710 8.710 8.381 0.329 RESID 15 (L): N 124.800 124.800 123.636 1.164 RESID 15 (L): HA 4.780 4.780 4.690 0.090 RESID 15 (L): C 174.670 174.670 174.732 -0.062 RESID 15 (L): CA 52.830 52.830 53.739 -0.909 RESID 15 (L): CB 47.070 47.070 45.539 1.530 RESID 15 (L): H 8.710 8.710 8.744 -0.034 RESID 16 (E): N 122.160 122.160 123.119 -0.959 RESID 16 (E): HA 4.917 4.917 4.838 0.079 RESID 16 (E): C 175.860 175.860 175.275 0.585 RESID 16 (E): CA 54.820 54.820 55.252 -0.432 RESID 16 (E): CB 29.450 29.450 30.705 -1.255 RESID 16 (E): H 8.140 8.140 8.466 -0.326 RESID 17 (V): N 117.210 117.210 120.334 -3.124 RESID 17 (V): HA 4.714 4.714 4.835 -0.121 RESID 17 (V): C 174.160 174.160 174.761 -0.601 RESID 17 (V): CA 58.430 58.430 59.216 -0.786 RESID 17 (V): CB 36.400 36.400 35.348 1.052 RESID 17 (V): H 8.900 8.900 8.821 0.079 RESID 18 (E): N 118.990 118.990 122.608 -3.618 RESID 18 (E): HA 5.079 5.079 4.939 0.140 RESID 18 (E): C 176.160 176.160 175.871 0.289 RESID 18 (E): CA 52.720 52.720 52.567 0.153 RESID 18 (E): CB 30.310 30.310 30.586 -0.276 RESID 18 (E): H 8.640 8.640 9.323 -0.683 RESID 19 (P): HA 4.141 4.141 4.329 -0.188 RESID 19 (P): C 175.310 175.310 177.479 -2.169 RESID 19 (P): CA 65.470 65.470 65.080 0.390 RESID 19 (P): CB 31.950 31.950 31.906 0.044 RESID 20 (S): N 103.400 103.400 111.190 -7.790 RESID 20 (S): HA 4.370 4.370 4.342 0.028 RESID 20 (S): C 174.660 174.660 174.147 0.513 RESID 20 (S): CA 57.400 57.400 58.254 -0.854 RESID 20 (S): CB 63.370 63.370 62.829 0.541 RESID 20 (S): H 7.040 7.040 8.061 -1.021 RESID 21 (D): N 123.480 123.480 123.974 -0.494 RESID 21 (D): HA 4.695 4.695 4.638 0.058 RESID 21 (D): C 176.360 176.360 175.933 0.427 RESID 21 (D): CA 55.700 55.700 55.359 0.341 RESID 21 (D): CB 40.800 40.800 41.454 -0.654 RESID 21 (D): H 8.030 8.030 7.740 0.290 RESID 22 (T): N 108.800 108.800 113.010 -4.210 RESID 22 (T): HA 4.920 4.920 4.901 0.019 RESID 22 (T): C 176.750 176.750 176.298 0.452 RESID 22 (T): CA 59.690 59.690 61.163 -1.472 RESID 22 (T): CB 71.200 71.200 70.535 0.665 RESID 22 (T): H 7.900 7.900 8.433 -0.533 RESID 23 (I): N 121.190 121.190 123.249 -2.059 RESID 23 (I): HA 3.657 3.657 3.774 -0.117 RESID 23 (I): C 179.040 179.040 177.852 1.188 RESID 23 (I): CA 62.260 62.260 62.632 -0.372 RESID 23 (I): CB 34.350 34.350 36.188 -1.838 RESID 23 (I): H 8.560 8.560 8.717 -0.157 RESID 24 (E): N 120.830 120.830 121.386 -0.556 RESID 24 (E): HA 3.917 3.917 3.992 -0.075 RESID 24 (E): C 178.640 178.640 178.905 -0.265 RESID 24 (E): CA 60.220 60.220 59.942 0.278 RESID 24 (E): CB 28.280 28.280 29.406 -1.126 RESID 24 (E): H 9.760 9.760 8.079 1.681 RESID 25 (N): N 120.570 120.570 117.428 3.142 RESID 25 (N): HA 4.525 4.525 4.490 0.035 RESID 25 (N): C 178.380 178.380 178.009 0.371 RESID 25 (N): CA 56.060 56.060 56.048 0.012 RESID 25 (N): CB 38.450 38.450 38.764 -0.314 RESID 25 (N): H 7.920 7.920 7.732 0.188 RESID 26 (V): N 121.710 121.710 120.098 1.612 RESID 26 (V): HA 3.397 3.397 3.723 -0.326 RESID 26 (V): C 177.950 177.950 177.589 0.361 RESID 26 (V): CA 67.660 67.660 66.143 1.517 RESID 26 (V): CB 30.840 30.840 31.308 -0.468 RESID 26 (V): H 8.070 8.070 8.646 -0.576 RESID 27 (K): N 118.860 118.860 120.862 -2.002 RESID 27 (K): HA 4.580 4.580 4.250 0.330 RESID 27 (K): C 180.550 180.550 179.064 1.486 RESID 27 (K): CA 59.250 59.250 59.536 -0.286 RESID 27 (K): CB 33.730 33.730 32.212 1.518 RESID 27 (K): H 8.560 8.560 8.190 0.370 RESID 28 (A): N 123.440 123.440 122.832 0.608 RESID 28 (A): HA 4.160 4.160 3.934 0.226 RESID 28 (A): C 180.300 180.300 179.063 1.237 RESID 28 (A): CA 55.370 55.370 55.495 -0.125 RESID 28 (A): CB 17.710 17.710 18.302 -0.592 RESID 28 (A): H 8.060 8.060 8.040 0.020 RESID 29 (K): N 119.940 119.940 117.584 2.356 RESID 29 (K): HA 4.207 4.207 4.053 0.154 RESID 29 (K): C 180.320 180.320 178.997 1.323 RESID 29 (K): CA 59.650 59.650 59.078 0.572 RESID 29 (K): CB 33.290 33.290 32.428 0.862 RESID 29 (K): H 7.850 7.850 7.558 0.292 RESID 30 (I): N 121.080 121.080 120.468 0.612 RESID 30 (I): HA 3.507 3.507 3.667 -0.161 RESID 30 (I): C 178.310 178.310 177.472 0.838 RESID 30 (I): CA 66.150 66.150 64.912 1.238 RESID 30 (I): CB 36.800 36.800 37.942 -1.142 RESID 30 (I): H 8.280 8.280 8.119 0.161 RESID 31 (Q): N 123.490 123.490 120.731 2.759 RESID 31 (Q): HA 3.829 3.829 4.076 -0.247 RESID 31 (Q): C 178.890 178.890 178.512 0.378 RESID 31 (Q): CA 60.000 60.000 59.071 0.929 RESID 31 (Q): CB 27.720 27.720 28.102 -0.382 RESID 31 (Q): H 8.580 8.580 7.935 0.645 RESID 32 (D): N 119.360 119.360 117.941 1.419 RESID 32 (D): HA 4.354 4.354 4.488 -0.134 RESID 32 (D): C 177.250 177.250 177.551 -0.301 RESID 32 (D): CA 57.190 57.190 56.055 1.135 RESID 32 (D): CB 40.580 40.580 40.704 -0.124 RESID 32 (D): H 8.010 8.010 7.758 0.252 RESID 33 (K): N 115.130 115.130 117.429 -2.299 RESID 33 (K): HA 4.337 4.337 4.459 -0.122 RESID 33 (K): C 177.870 177.870 177.574 0.296 RESID 33 (K): CA 58.050 58.050 57.389 0.661 RESID 33 (K): CB 34.170 34.170 34.364 -0.194 RESID 33 (K): H 7.430 7.430 7.741 -0.311 RESID 34 (E): N 113.870 113.870 115.320 -1.450 RESID 34 (E): HA 4.625 4.625 4.449 0.176 RESID 34 (E): C 177.840 177.840 177.307 0.533 RESID 34 (E): CA 55.170 55.170 55.895 -0.726 RESID 34 (E): CB 32.660 32.660 31.665 0.996 RESID 34 (E): H 8.740 8.740 7.867 0.873 RESID 35 (G): N 108.650 108.650 109.496 -0.846 RESID 35 (G): C 173.960 173.960 174.238 -0.278 RESID 35 (G): CA 46.080 46.080 45.829 0.251 RESID 35 (G): H 8.530 8.530 8.279 0.251 RESID 36 (I): N 119.880 119.880 117.249 2.631 RESID 36 (I): HA 4.445 4.445 4.574 -0.129 RESID 36 (I): C 173.590 173.590 173.615 -0.025 RESID 36 (I): CA 57.750 57.750 57.652 0.098 RESID 36 (I): CB 40.580 40.580 38.649 1.931 RESID 36 (I): H 6.150 6.150 7.485 -1.335 RESID 37 (P): HA 4.634 4.634 4.567 0.067 RESID 37 (P): C 176.940 176.940 176.007 0.933 RESID 37 (P): CA 61.660 61.660 62.029 -0.368 RESID 37 (P): CB 31.850 31.850 31.028 0.822 RESID 38 (P): HA 4.117 4.117 4.120 -0.003 RESID 38 (P): C 178.320 178.320 177.755 0.565 RESID 38 (P): CA 66.260 66.260 65.411 0.849 RESID 38 (P): CB 32.890 32.890 31.745 1.145 RESID 39 (D): N 113.380 113.380 114.074 -0.694 RESID 39 (D): HA 4.430 4.430 4.373 0.057 RESID 39 (D): C 177.090 177.090 177.877 -0.787 RESID 39 (D): CA 55.640 55.640 56.314 -0.674 RESID 39 (D): CB 39.540 39.540 39.596 -0.056 RESID 39 (D): H 8.550 8.550 8.719 -0.169 RESID 40 (Q): N 116.780 116.780 117.416 -0.636 RESID 40 (Q): HA 4.464 4.464 4.313 0.151 RESID 40 (Q): C 175.380 175.380 175.796 -0.416 RESID 40 (Q): CA 55.640 55.640 56.640 -1.000 RESID 40 (Q): CB 30.140 30.140 29.594 0.546 RESID 40 (Q): H 7.820 7.820 7.955 -0.135 RESID 41 (Q): N 117.720 117.720 118.909 -1.189 RESID 41 (Q): HA 4.244 4.244 4.563 -0.319 RESID 41 (Q): C 176.300 176.300 175.397 0.903 RESID 41 (Q): CA 56.470 56.470 55.339 1.131 RESID 41 (Q): CB 31.650 31.650 29.761 1.889 RESID 41 (Q): H 7.480 7.480 7.240 0.240 RESID 42 (R): N 122.680 122.680 126.047 -3.367 RESID 42 (R): HA 4.500 4.500 4.562 -0.062 RESID 42 (R): C 174.050 174.050 174.531 -0.481 RESID 42 (R): CA 55.050 55.050 54.807 0.243 RESID 42 (R): CB 31.750 31.750 32.775 -1.024 RESID 42 (R): H 8.530 8.530 9.021 -0.491 RESID 43 (L): N 124.040 124.040 126.294 -2.254 RESID 43 (L): C 175.290 175.290 175.895 -0.605 RESID 43 (L): CA 52.980 52.980 54.097 -1.117 RESID 43 (L): CB 45.790 45.790 43.620 2.171 RESID 43 (L): H 8.820 8.820 8.774 0.046 RESID 44 (I): N 121.920 121.920 120.639 1.281 RESID 44 (I): HA 4.992 4.992 5.221 -0.229 RESID 44 (I): C 176.060 176.060 174.414 1.646 RESID 44 (I): CA 58.980 58.980 60.075 -1.095 RESID 44 (I): CB 41.420 41.420 41.402 0.018 RESID 44 (I): H 9.030 9.030 9.032 -0.002 RESID 45 (F): N 125.390 125.390 126.098 -0.708 RESID 45 (F): HA 5.045 5.045 4.955 0.090 RESID 45 (F): C 174.470 174.470 174.054 0.416 RESID 45 (F): CA 57.020 57.020 57.243 -0.223 RESID 45 (F): CB 43.760 43.760 43.426 0.334 RESID 45 (F): H 8.830 8.830 9.099 -0.269 RESID 46 (A): N 132.200 132.200 126.457 5.743 RESID 46 (A): HA 3.690 3.690 3.600 0.090 RESID 46 (A): C 177.290 177.290 177.835 -0.545 RESID 46 (A): CA 52.540 52.540 52.745 -0.205 RESID 46 (A): CB 16.570 16.570 16.686 -0.116 RESID 46 (A): H 8.810 8.810 8.700 0.110 RESID 47 (G): N 102.340 102.340 103.782 -1.442 RESID 47 (G): C 173.810 173.810 174.651 -0.841 RESID 47 (G): CA 45.350 45.350 44.998 0.352 RESID 47 (G): H 8.130 8.130 8.405 -0.275 RESID 48 (K): N 121.570 121.570 122.495 -0.925 RESID 48 (K): HA 4.622 4.622 4.425 0.197 RESID 48 (K): C 174.700 174.700 175.996 -1.296 RESID 48 (K): CA 54.550 54.550 55.631 -1.081 RESID 48 (K): CB 34.530 34.530 33.251 1.279 RESID 48 (K): H 7.980 7.980 7.926 0.054 RESID 49 (Q): N 122.410 122.410 122.224 0.186 RESID 49 (Q): HA 4.560 4.560 4.544 0.016 RESID 49 (Q): C 175.670 175.670 175.766 -0.096 RESID 49 (Q): CA 55.740 55.740 55.872 -0.132 RESID 49 (Q): CB 29.000 29.000 29.413 -0.413 RESID 49 (Q): H 8.600 8.600 8.533 0.067 RESID 50 (L): N 125.520 125.520 126.710 -1.190 RESID 50 (L): HA 4.090 4.090 4.338 -0.248 RESID 50 (L): C 176.660 176.660 176.121 0.539 RESID 50 (L): CA 54.240 54.240 53.592 0.648 RESID 50 (L): CB 41.570 41.570 42.879 -1.308 RESID 50 (L): H 8.530 8.530 8.573 -0.043 RESID 51 (E): N 122.940 122.940 121.359 1.581 RESID 51 (E): HA 4.488 4.488 4.563 -0.075 RESID 51 (E): C 175.870 175.870 176.803 -0.933 RESID 51 (E): CA 55.960 55.960 55.302 0.658 RESID 51 (E): CB 31.570 31.570 32.325 -0.755 RESID 51 (E): H 8.400 8.400 8.025 0.375 RESID 52 (D): N 120.030 120.030 123.903 -3.873 RESID 52 (D): HA 4.359 4.359 4.407 -0.048 RESID 52 (D): C 177.330 177.330 178.030 -0.700 RESID 52 (D): CA 56.960 56.960 58.302 -1.342 RESID 52 (D): CB 40.850 40.850 40.774 0.076 RESID 52 (D): H 8.160 8.160 8.900 -0.740 RESID 53 (G): N 106.660 106.660 105.165 1.495 RESID 53 (G): C 174.870 174.870 174.217 0.653 RESID 53 (G): CA 45.170 45.170 44.861 0.309 RESID 53 (G): H 9.390 9.390 8.427 0.963 RESID 54 (R): N 119.050 119.050 119.988 -0.938 RESID 54 (R): HA 4.695 4.695 4.751 -0.056 RESID 54 (R): C 175.350 175.350 175.191 0.159 RESID 54 (R): CA 54.390 54.390 54.204 0.186 RESID 54 (R): CB 32.650 32.650 33.355 -0.705 RESID 54 (R): H 7.460 7.460 7.553 -0.093 RESID 55 (T): N 108.400 108.400 110.565 -2.165 RESID 55 (T): HA 5.240 5.240 5.262 -0.022 RESID 55 (T): C 176.560 176.560 176.465 0.095 RESID 55 (T): CA 59.690 59.690 59.646 0.044 RESID 55 (T): CB 72.260 72.260 71.339 0.921 RESID 55 (T): H 8.730 8.730 8.730 -0.000 RESID 56 (L): N 117.920 117.920 121.343 -3.423 RESID 56 (L): HA 4.060 4.060 3.940 0.120 RESID 56 (L): C 180.810 180.810 178.830 1.980 RESID 56 (L): CA 58.710 58.710 58.579 0.131 RESID 56 (L): CB 40.370 40.370 41.345 -0.975 RESID 56 (L): H 8.140 8.140 8.497 -0.357 RESID 57 (S): N 113.330 113.330 114.006 -0.676 RESID 57 (S): HA 4.370 4.370 4.191 0.179 RESID 57 (S): C 178.310 178.310 176.938 1.372 RESID 57 (S): CA 61.080 61.080 61.531 -0.451 RESID 57 (S): CB 62.530 62.530 62.969 -0.439 RESID 57 (S): H 8.470 8.470 8.253 0.217 RESID 58 (D): N 124.190 124.190 122.389 1.801 RESID 58 (D): HA 4.296 4.296 4.336 -0.040 RESID 58 (D): C 177.400 177.400 177.772 -0.372 RESID 58 (D): CA 57.180 57.180 56.887 0.293 RESID 58 (D): CB 40.100 40.100 40.512 -0.412 RESID 58 (D): H 7.930 7.930 7.691 0.239 RESID 59 (Y): N 115.510 115.510 116.285 -0.775 RESID 59 (Y): HA 4.670 4.670 4.572 0.098 RESID 59 (Y): C 174.700 174.700 174.887 -0.187 RESID 59 (Y): CA 58.250 58.250 57.985 0.265 RESID 59 (Y): CB 40.070 40.070 37.604 2.466 RESID 59 (Y): H 7.250 7.250 7.509 -0.259 RESID 60 (N): N 115.900 115.900 114.228 1.672 RESID 60 (N): HA 4.355 4.355 4.392 -0.037 RESID 60 (N): C 174.340 174.340 174.778 -0.438 RESID 60 (N): CA 54.120 54.120 54.290 -0.170 RESID 60 (N): CB 37.410 37.410 37.003 0.407 RESID 60 (N): H 8.150 8.150 8.154 -0.004 RESID 61 (I): N 118.600 118.600 120.765 -2.165 RESID 61 (I): HA 3.393 3.393 4.014 -0.621 RESID 61 (I): C 174.610 174.610 175.346 -0.736 RESID 61 (I): CA 62.420 62.420 62.391 0.029 RESID 61 (I): CB 36.740 36.740 37.955 -1.215 RESID 61 (I): H 7.250 7.250 7.822 -0.573 RESID 62 (Q): N 124.740 124.740 125.345 -0.605 RESID 62 (Q): HA 4.506 4.506 4.790 -0.284 RESID 62 (Q): C 175.970 175.970 175.971 -0.001 RESID 62 (Q): CA 53.660 53.660 53.214 0.446 RESID 62 (Q): CB 31.650 31.650 31.104 0.546 RESID 62 (Q): H 7.610 7.610 8.128 -0.518 RESID 63 (K): N 120.300 120.300 120.766 -0.466 RESID 63 (K): HA 4.001 4.001 4.127 -0.126 RESID 63 (K): C 175.810 175.810 176.556 -0.746 RESID 63 (K): CA 57.790 57.790 56.954 0.836 RESID 63 (K): CB 32.650 32.650 32.472 0.178 RESID 63 (K): H 8.490 8.490 8.501 -0.011 RESID 64 (E): N 113.950 113.950 116.158 -2.208 RESID 64 (E): HA 3.465 3.465 3.966 -0.501 RESID 64 (E): C 175.250 175.250 175.785 -0.535 RESID 64 (E): CA 57.890 57.890 57.852 0.038 RESID 64 (E): CB 25.900 25.900 28.067 -2.167 RESID 64 (E): H 9.280 9.280 8.844 0.436 RESID 65 (S): N 114.730 114.730 115.577 -0.847 RESID 65 (S): HA 4.640 4.640 4.532 0.108 RESID 65 (S): C 172.160 172.160 173.741 -1.581 RESID 65 (S): CA 60.890 60.890 60.252 0.638 RESID 65 (S): CB 64.910 64.910 63.973 0.937 RESID 65 (S): H 7.670 7.670 7.695 -0.025 RESID 66 (T): N 117.110 117.110 119.985 -2.875 RESID 66 (T): HA 5.270 5.270 5.090 0.180 RESID 66 (T): C 173.950 173.950 173.940 0.010 RESID 66 (T): CA 62.340 62.340 62.064 0.276 RESID 66 (T): CB 70.080 70.080 70.037 0.043 RESID 66 (T): H 8.730 8.730 8.345 0.385 RESID 67 (L): N 127.110 127.110 126.241 0.869 RESID 67 (L): HA 5.060 5.060 4.855 0.205 RESID 67 (L): C 175.770 175.770 175.051 0.719 RESID 67 (L): CA 53.900 53.900 53.663 0.237 RESID 67 (L): CB 44.260 44.260 44.555 -0.295 RESID 67 (L): H 9.410 9.410 9.037 0.373 RESID 68 (H): N 118.380 118.380 122.234 -3.854 RESID 68 (H): HA 5.240 5.240 5.334 -0.094 RESID 68 (H): C 173.150 173.150 173.530 -0.380 RESID 68 (H): CA 55.000 55.000 54.406 0.594 RESID 68 (H): CB 30.530 30.530 32.922 -2.392 RESID 68 (H): H 9.230 9.230 9.131 0.099 RESID 69 (L): N 124.460 124.460 129.803 -5.343 RESID 69 (L): HA 5.190 5.190 5.188 0.002 RESID 69 (L): C 175.270 175.270 174.775 0.495 RESID 69 (L): CA 53.890 53.890 53.160 0.730 RESID 69 (L): CB 44.380 44.380 43.731 0.649 RESID 69 (L): H 8.340 8.340 7.980 0.360 RESID 70 (V): N 126.940 126.940 123.199 3.741 RESID 70 (V): HA 4.350 4.350 4.610 -0.260 RESID 70 (V): C 174.000 174.000 173.577 0.423 RESID 70 (V): CA 60.800 60.800 59.503 1.297 RESID 70 (V): CB 34.910 34.910 35.903 -0.993 RESID 70 (V): H 9.200 9.200 9.021 0.179 RESID 71 (L): N 123.130 123.130 122.380 0.750 RESID 71 (L): HA 5.060 5.060 5.209 -0.149 RESID 71 (L): C 177.830 177.830 177.328 0.502 RESID 71 (L): CA 53.940 53.940 53.123 0.817 RESID 71 (L): CB 42.850 42.850 43.625 -0.775 RESID 71 (L): H 8.120 8.120 8.287 -0.167 RESID 72 (R): N 123.490 123.490 123.061 0.429 RESID 72 (R): HA 4.301 4.301 4.156 0.145 RESID 72 (R): C 175.350 175.350 175.055 0.295 RESID 72 (R): CA 55.610 55.610 56.994 -1.384 RESID 72 (R): CB 31.350 31.350 30.482 0.869 RESID 72 (R): H 8.580 8.580 8.141 0.439 N HA C CA CB H RESID 3 (I): -2.750 -0.575 -0.847 0.409 0.192 0.436 RESID 4 (F): -1.974 0.041 -0.277 -0.557 -0.725 0.028 RESID 5 (V): -1.447 -0.296 -0.475 -0.517 0.564 -0.067 RESID 6 (K): -0.813 0.058 -0.010 -0.510 -0.159 -0.364 RESID 7 (T): -1.328 0.394 0.134 -0.616 0.231 0.206 RESID 8 (L): 1.345 0.022 0.373 -0.213 0.198 0.262 RESID 9 (T): -3.579 0.148 -0.273 -0.988 0.027 -0.240 RESID 10 (G): -1.896 ----- 0.496 0.435 ----- 0.093 RESID 11 (K): -0.185 -0.205 0.753 0.123 -0.418 -0.377 RESID 12 (T): -0.021 -0.152 -0.359 1.219 -0.172 0.387 RESID 13 (I): 4.331 -0.265 0.643 0.740 0.027 0.437 RESID 14 (T): -0.384 -0.066 0.051 0.145 -0.201 0.329 RESID 15 (L): 1.164 0.090 -0.062 -0.909 1.530 -0.034 RESID 16 (E): -0.959 0.079 0.585 -0.432 -1.255 -0.326 RESID 17 (V): -3.124 -0.121 -0.601 -0.786 1.052 0.079 RESID 18 (E): -3.618 0.140 0.289 0.153 -0.276 -0.683 RESID 19 (P): ----- -0.188 -2.169 0.390 0.044 ----- RESID 20 (S): -7.790 0.028 0.513 -0.854 0.541 -1.021 RESID 21 (D): -0.494 0.058 0.427 0.341 -0.654 0.290 RESID 22 (T): -4.210 0.019 0.452 -1.472 0.665 -0.533 RESID 23 (I): -2.059 -0.117 1.188 -0.372 -1.838 -0.157 RESID 24 (E): -0.556 -0.075 -0.265 0.278 -1.126 1.681 RESID 25 (N): 3.142 0.035 0.371 0.012 -0.314 0.188 RESID 26 (V): 1.612 -0.326 0.361 1.517 -0.468 -0.576 RESID 27 (K): -2.002 0.330 1.486 -0.286 1.518 0.370 RESID 28 (A): 0.608 0.226 1.237 -0.125 -0.592 0.020 RESID 29 (K): 2.356 0.154 1.323 0.572 0.862 0.292 RESID 30 (I): 0.612 -0.161 0.838 1.238 -1.142 0.161 RESID 31 (Q): 2.759 -0.247 0.378 0.929 -0.382 0.645 RESID 32 (D): 1.419 -0.134 -0.301 1.135 -0.124 0.252 RESID 33 (K): -2.299 -0.122 0.296 0.661 -0.194 -0.311 RESID 34 (E): -1.450 0.176 0.533 -0.726 0.996 0.873 RESID 35 (G): -0.846 ----- -0.278 0.251 ----- 0.251 RESID 36 (I): 2.631 -0.129 -0.025 0.098 1.931 -1.335 RESID 37 (P): ----- 0.067 0.933 -0.368 0.822 ----- RESID 38 (P): ----- -0.003 0.565 0.849 1.145 ----- RESID 39 (D): -0.694 0.057 -0.787 -0.674 -0.056 -0.169 RESID 40 (Q): -0.636 0.151 -0.416 -1.000 0.546 -0.135 RESID 41 (Q): -1.189 -0.319 0.903 1.131 1.889 0.240 RESID 42 (R): -3.367 -0.062 -0.481 0.243 -1.024 -0.491 RESID 43 (L): -2.254 ----- -0.605 -1.117 2.171 0.046 RESID 44 (I): 1.281 -0.229 1.646 -1.095 0.018 -0.002 RESID 45 (F): -0.708 0.090 0.416 -0.223 0.334 -0.269 RESID 46 (A): 5.743 0.090 -0.545 -0.205 -0.116 0.110 RESID 47 (G): -1.442 ----- -0.841 0.352 ----- -0.275 RESID 48 (K): -0.925 0.197 -1.296 -1.081 1.279 0.054 RESID 49 (Q): 0.186 0.016 -0.096 -0.132 -0.413 0.067 RESID 50 (L): -1.190 -0.248 0.539 0.648 -1.308 -0.043 RESID 51 (E): 1.581 -0.075 -0.933 0.658 -0.755 0.375 RESID 52 (D): -3.873 -0.048 -0.700 -1.342 0.076 -0.740 RESID 53 (G): 1.495 ----- 0.653 0.309 ----- 0.963 RESID 54 (R): -0.938 -0.056 0.159 0.186 -0.705 -0.093 RESID 55 (T): -2.165 -0.022 0.095 0.044 0.921 -0.000 RESID 56 (L): -3.423 0.120 1.980 0.131 -0.975 -0.357 RESID 57 (S): -0.676 0.179 1.372 -0.451 -0.439 0.217 RESID 58 (D): 1.801 -0.040 -0.372 0.293 -0.412 0.239 RESID 59 (Y): -0.775 0.098 -0.187 0.265 2.466 -0.259 RESID 60 (N): 1.672 -0.037 -0.438 -0.170 0.407 -0.004 RESID 61 (I): -2.165 -0.621 -0.736 0.029 -1.215 -0.573 RESID 62 (Q): -0.605 -0.284 -0.001 0.446 0.546 -0.518 RESID 63 (K): -0.466 -0.126 -0.746 0.836 0.178 -0.011 RESID 64 (E): -2.208 -0.501 -0.535 0.038 -2.167 0.436 RESID 65 (S): -0.847 0.108 -1.581 0.638 0.937 -0.025 RESID 66 (T): -2.875 0.180 0.010 0.276 0.043 0.385 RESID 67 (L): 0.869 0.205 0.719 0.237 -0.295 0.373 RESID 68 (H): -3.854 -0.094 -0.380 0.594 -2.392 0.099 RESID 69 (L): -5.343 0.002 0.495 0.730 0.649 0.360 RESID 70 (V): 3.741 -0.260 0.423 1.297 -0.993 0.179 RESID 71 (L): 0.750 -0.149 0.502 0.817 -0.775 -0.167 RESID 72 (R): 0.429 0.145 0.295 -1.384 0.869 0.439 DATA CS_STAT_INFO N RMS: 2.394 ppm Count: 68 Average Difference: 0.651 +/- 2.321 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 74 Average Difference: 0.004 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.762 ppm Count: 71 Average Difference: -0.112 +/- 0.759 ppm DATA CS_STAT_INFO CA RMS: 0.700 ppm Count: 71 Average Difference: -0.052 +/- 0.703 ppm DATA CS_STAT_INFO CB RMS: 0.970 ppm Count: 67 Average Difference: -0.017 +/- 0.977 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 68 Average Difference: -0.032 +/- 0.453 ppm ############################################################################ For conformer 266: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.061 3.159 RESID 2 (Q): HA 5.249 5.249 5.348 -0.099 RESID 2 (Q): C 175.920 175.920 175.407 0.513 RESID 2 (Q): CA 55.080 55.080 54.397 0.683 RESID 2 (Q): CB 30.760 30.760 30.910 -0.150 RESID 2 (Q): H 8.900 8.900 8.327 0.573 RESID 3 (I): N 115.340 115.340 115.628 -0.288 RESID 3 (I): HA 4.213 4.213 4.820 -0.607 RESID 3 (I): C 172.450 172.450 173.395 -0.945 RESID 3 (I): CA 59.570 59.570 59.314 0.256 RESID 3 (I): CB 42.210 42.210 42.116 0.094 RESID 3 (I): H 8.320 8.320 8.377 -0.057 RESID 4 (F): N 118.110 118.110 119.289 -1.179 RESID 4 (F): HA 5.630 5.630 5.631 -0.001 RESID 4 (F): C 175.320 175.320 174.999 0.321 RESID 4 (F): CA 55.210 55.210 55.721 -0.511 RESID 4 (F): CB 41.480 41.480 42.570 -1.090 RESID 4 (F): H 8.610 8.610 8.956 -0.346 RESID 5 (V): N 121.000 121.000 121.681 -0.681 RESID 5 (V): HA 4.725 4.725 4.999 -0.274 RESID 5 (V): C 174.870 174.870 174.747 0.123 RESID 5 (V): CA 60.620 60.620 61.000 -0.380 RESID 5 (V): CB 34.230 34.230 34.800 -0.570 RESID 5 (V): H 9.300 9.300 9.147 0.153 RESID 6 (K): N 127.520 127.520 126.607 0.913 RESID 6 (K): HA 5.367 5.367 5.571 -0.204 RESID 6 (K): C 177.140 177.140 176.414 0.726 RESID 6 (K): CA 54.520 54.520 53.898 0.622 RESID 6 (K): CB 35.050 35.050 36.059 -1.009 RESID 6 (K): H 8.820 8.820 9.377 -0.557 RESID 7 (T): N 115.400 115.400 114.986 0.414 RESID 7 (T): HA 4.970 4.970 4.552 0.418 RESID 7 (T): C 176.910 176.910 176.323 0.587 RESID 7 (T): CA 60.470 60.470 60.377 0.093 RESID 7 (T): CB 70.630 70.630 70.612 0.018 RESID 7 (T): H 8.730 8.730 8.745 -0.015 RESID 8 (L): N 121.330 121.330 121.385 -0.055 RESID 8 (L): HA 4.310 4.310 4.267 0.043 RESID 8 (L): C 178.800 178.800 177.239 1.561 RESID 8 (L): CA 57.580 57.580 57.361 0.219 RESID 8 (L): CB 41.970 41.970 41.901 0.069 RESID 8 (L): H 9.100 9.100 8.201 0.899 RESID 9 (T): N 105.590 105.590 108.695 -3.105 RESID 9 (T): HA 4.428 4.428 4.322 0.106 RESID 9 (T): C 175.520 175.520 175.663 -0.143 RESID 9 (T): CA 61.400 61.400 62.181 -0.781 RESID 9 (T): CB 69.140 69.140 69.225 -0.085 RESID 9 (T): H 7.630 7.630 7.588 0.042 RESID 10 (G): N 108.890 108.890 111.001 -2.111 RESID 10 (G): C 174.070 174.070 173.782 0.288 RESID 10 (G): CA 45.460 45.460 45.151 0.309 RESID 10 (G): H 7.810 7.810 8.245 -0.435 RESID 11 (K): N 121.600 121.600 121.951 -0.351 RESID 11 (K): HA 4.361 4.361 4.475 -0.114 RESID 11 (K): C 175.940 175.940 175.865 0.075 RESID 11 (K): CA 56.280 56.280 55.581 0.699 RESID 11 (K): CB 33.200 33.200 33.727 -0.527 RESID 11 (K): H 7.280 7.280 7.604 -0.324 RESID 12 (T): N 120.440 120.440 121.534 -1.094 RESID 12 (T): HA 5.046 5.046 4.839 0.207 RESID 12 (T): C 174.320 174.320 174.182 0.138 RESID 12 (T): CA 62.390 62.390 61.946 0.445 RESID 12 (T): CB 69.910 69.910 69.833 0.077 RESID 12 (T): H 8.650 8.650 8.476 0.174 RESID 13 (I): N 127.110 127.110 127.129 -0.019 RESID 13 (I): HA 4.544 4.544 4.520 0.024 RESID 13 (I): C 175.220 175.220 175.435 -0.215 RESID 13 (I): CA 59.980 59.980 60.082 -0.102 RESID 13 (I): CB 40.950 40.950 41.460 -0.510 RESID 13 (I): H 9.450 9.450 8.979 0.471 RESID 14 (T): N 121.520 121.520 121.492 0.028 RESID 14 (T): HA 4.964 4.964 5.060 -0.096 RESID 14 (T): C 173.790 173.790 173.907 -0.117 RESID 14 (T): CA 61.940 61.940 61.898 0.042 RESID 14 (T): CB 69.650 69.650 69.839 -0.189 RESID 14 (T): H 8.710 8.710 8.471 0.239 RESID 15 (L): N 124.800 124.800 125.705 -0.905 RESID 15 (L): HA 4.780 4.780 4.723 0.057 RESID 15 (L): C 174.670 174.670 174.721 -0.051 RESID 15 (L): CA 52.830 52.830 53.955 -1.125 RESID 15 (L): CB 47.070 47.070 46.333 0.737 RESID 15 (L): H 8.710 8.710 8.775 -0.065 RESID 16 (E): N 122.160 122.160 123.073 -0.913 RESID 16 (E): HA 4.917 4.917 5.318 -0.401 RESID 16 (E): C 175.860 175.860 175.593 0.267 RESID 16 (E): CA 54.820 54.820 55.083 -0.263 RESID 16 (E): CB 29.450 29.450 31.463 -2.013 RESID 16 (E): H 8.140 8.140 8.586 -0.446 RESID 17 (V): N 117.210 117.210 119.290 -2.080 RESID 17 (V): HA 4.714 4.714 4.938 -0.224 RESID 17 (V): C 174.160 174.160 174.613 -0.453 RESID 17 (V): CA 58.430 58.430 59.208 -0.777 RESID 17 (V): CB 36.400 36.400 35.528 0.873 RESID 17 (V): H 8.900 8.900 8.881 0.019 RESID 18 (E): N 118.990 118.990 121.169 -2.179 RESID 18 (E): HA 5.079 5.079 4.917 0.162 RESID 18 (E): C 176.160 176.160 175.522 0.638 RESID 18 (E): CA 52.720 52.720 52.670 0.050 RESID 18 (E): CB 30.310 30.310 31.142 -0.832 RESID 18 (E): H 8.640 8.640 9.178 -0.538 RESID 19 (P): HA 4.141 4.141 4.326 -0.185 RESID 19 (P): C 175.310 175.310 177.555 -2.245 RESID 19 (P): CA 65.470 65.470 65.259 0.211 RESID 19 (P): CB 31.950 31.950 32.060 -0.110 RESID 20 (S): N 103.400 103.400 110.407 -7.007 RESID 20 (S): HA 4.370 4.370 4.336 0.034 RESID 20 (S): C 174.660 174.660 173.982 0.678 RESID 20 (S): CA 57.400 57.400 59.251 -1.851 RESID 20 (S): CB 63.370 63.370 62.626 0.744 RESID 20 (S): H 7.040 7.040 8.019 -0.979 RESID 21 (D): N 123.480 123.480 122.384 1.096 RESID 21 (D): HA 4.695 4.695 4.752 -0.057 RESID 21 (D): C 176.360 176.360 175.961 0.399 RESID 21 (D): CA 55.700 55.700 55.004 0.696 RESID 21 (D): CB 40.800 40.800 41.697 -0.897 RESID 21 (D): H 8.030 8.030 7.752 0.278 RESID 22 (T): N 108.800 108.800 111.550 -2.750 RESID 22 (T): HA 4.920 4.920 5.328 -0.408 RESID 22 (T): C 176.750 176.750 175.964 0.786 RESID 22 (T): CA 59.690 59.690 59.799 -0.109 RESID 22 (T): CB 71.200 71.200 71.838 -0.638 RESID 22 (T): H 7.900 7.900 7.989 -0.089 RESID 23 (I): N 121.190 121.190 122.771 -1.581 RESID 23 (I): HA 3.657 3.657 3.832 -0.175 RESID 23 (I): C 179.040 179.040 177.837 1.203 RESID 23 (I): CA 62.260 62.260 62.836 -0.576 RESID 23 (I): CB 34.350 34.350 36.587 -2.237 RESID 23 (I): H 8.560 8.560 8.478 0.082 RESID 24 (E): N 120.830 120.830 120.521 0.309 RESID 24 (E): HA 3.917 3.917 3.935 -0.018 RESID 24 (E): C 178.640 178.640 178.427 0.213 RESID 24 (E): CA 60.220 60.220 59.831 0.389 RESID 24 (E): CB 28.280 28.280 29.240 -0.960 RESID 24 (E): H 9.760 9.760 8.273 1.487 RESID 25 (N): N 120.570 120.570 117.218 3.352 RESID 25 (N): HA 4.525 4.525 4.535 -0.010 RESID 25 (N): C 178.380 178.380 177.810 0.570 RESID 25 (N): CA 56.060 56.060 56.046 0.014 RESID 25 (N): CB 38.450 38.450 38.701 -0.251 RESID 25 (N): H 7.920 7.920 7.604 0.316 RESID 26 (V): N 121.710 121.710 121.057 0.653 RESID 26 (V): HA 3.397 3.397 3.583 -0.186 RESID 26 (V): C 177.950 177.950 177.566 0.384 RESID 26 (V): CA 67.660 67.660 66.725 0.935 RESID 26 (V): CB 30.840 30.840 31.541 -0.701 RESID 26 (V): H 8.070 8.070 8.139 -0.069 RESID 27 (K): N 118.860 118.860 120.058 -1.198 RESID 27 (K): HA 4.580 4.580 4.223 0.357 RESID 27 (K): C 180.550 180.550 179.078 1.472 RESID 27 (K): CA 59.250 59.250 59.499 -0.249 RESID 27 (K): CB 33.730 33.730 32.139 1.591 RESID 27 (K): H 8.560 8.560 8.058 0.502 RESID 28 (A): N 123.440 123.440 121.741 1.699 RESID 28 (A): HA 4.160 4.160 4.015 0.145 RESID 28 (A): C 180.300 180.300 179.189 1.111 RESID 28 (A): CA 55.370 55.370 55.248 0.122 RESID 28 (A): CB 17.710 17.710 18.299 -0.589 RESID 28 (A): H 8.060 8.060 8.030 0.030 RESID 29 (K): N 119.940 119.940 118.021 1.919 RESID 29 (K): HA 4.207 4.207 4.123 0.084 RESID 29 (K): C 180.320 180.320 178.944 1.376 RESID 29 (K): CA 59.650 59.650 58.481 1.169 RESID 29 (K): CB 33.290 33.290 32.383 0.907 RESID 29 (K): H 7.850 7.850 7.584 0.266 RESID 30 (I): N 121.080 121.080 120.464 0.616 RESID 30 (I): HA 3.507 3.507 3.693 -0.186 RESID 30 (I): C 178.310 178.310 177.705 0.605 RESID 30 (I): CA 66.150 66.150 64.933 1.217 RESID 30 (I): CB 36.800 36.800 37.604 -0.804 RESID 30 (I): H 8.280 8.280 8.114 0.166 RESID 31 (Q): N 123.490 123.490 120.978 2.512 RESID 31 (Q): HA 3.829 3.829 4.094 -0.265 RESID 31 (Q): C 178.890 178.890 178.443 0.447 RESID 31 (Q): CA 60.000 60.000 59.257 0.743 RESID 31 (Q): CB 27.720 27.720 28.142 -0.422 RESID 31 (Q): H 8.580 8.580 7.792 0.788 RESID 32 (D): N 119.360 119.360 119.067 0.293 RESID 32 (D): HA 4.354 4.354 4.415 -0.061 RESID 32 (D): C 177.250 177.250 177.583 -0.333 RESID 32 (D): CA 57.190 57.190 56.814 0.376 RESID 32 (D): CB 40.580 40.580 40.776 -0.196 RESID 32 (D): H 8.010 8.010 7.794 0.216 RESID 33 (K): N 115.130 115.130 118.914 -3.784 RESID 33 (K): HA 4.337 4.337 4.223 0.114 RESID 33 (K): C 177.870 177.870 178.009 -0.139 RESID 33 (K): CA 58.050 58.050 57.951 0.099 RESID 33 (K): CB 34.170 34.170 32.733 1.438 RESID 33 (K): H 7.430 7.430 7.362 0.068 RESID 34 (E): N 113.870 113.870 115.284 -1.414 RESID 34 (E): HA 4.625 4.625 4.465 0.160 RESID 34 (E): C 177.840 177.840 177.358 0.482 RESID 34 (E): CA 55.170 55.170 56.056 -0.886 RESID 34 (E): CB 32.660 32.660 30.636 2.024 RESID 34 (E): H 8.740 8.740 8.124 0.616 RESID 35 (G): N 108.650 108.650 109.865 -1.215 RESID 35 (G): C 173.960 173.960 174.059 -0.099 RESID 35 (G): CA 46.080 46.080 45.829 0.251 RESID 35 (G): H 8.530 8.530 8.405 0.125 RESID 36 (I): N 119.880 119.880 116.267 3.613 RESID 36 (I): HA 4.445 4.445 4.584 -0.139 RESID 36 (I): C 173.590 173.590 173.844 -0.254 RESID 36 (I): CA 57.750 57.750 57.236 0.514 RESID 36 (I): CB 40.580 40.580 39.118 1.462 RESID 36 (I): H 6.150 6.150 7.404 -1.254 RESID 37 (P): HA 4.634 4.634 4.465 0.169 RESID 37 (P): C 176.940 176.940 176.220 0.720 RESID 37 (P): CA 61.660 61.660 62.447 -0.787 RESID 37 (P): CB 31.850 31.850 30.843 1.007 RESID 38 (P): HA 4.117 4.117 4.074 0.043 RESID 38 (P): C 178.320 178.320 178.003 0.317 RESID 38 (P): CA 66.260 66.260 65.895 0.365 RESID 38 (P): CB 32.890 32.890 32.000 0.890 RESID 39 (D): N 113.380 113.380 114.444 -1.064 RESID 39 (D): HA 4.430 4.430 4.453 -0.023 RESID 39 (D): C 177.090 177.090 177.790 -0.700 RESID 39 (D): CA 55.640 55.640 56.331 -0.691 RESID 39 (D): CB 39.540 39.540 40.725 -1.185 RESID 39 (D): H 8.550 8.550 8.454 0.096 RESID 40 (Q): N 116.780 116.780 116.276 0.504 RESID 40 (Q): HA 4.464 4.464 4.342 0.122 RESID 40 (Q): C 175.380 175.380 174.830 0.550 RESID 40 (Q): CA 55.640 55.640 55.939 -0.299 RESID 40 (Q): CB 30.140 30.140 29.208 0.932 RESID 40 (Q): H 7.820 7.820 7.928 -0.108 RESID 41 (Q): N 117.720 117.720 116.909 0.811 RESID 41 (Q): HA 4.244 4.244 4.716 -0.472 RESID 41 (Q): C 176.300 176.300 175.075 1.225 RESID 41 (Q): CA 56.470 56.470 54.427 2.043 RESID 41 (Q): CB 31.650 31.650 31.514 0.136 RESID 41 (Q): H 7.480 7.480 7.141 0.339 RESID 42 (R): N 122.680 122.680 123.297 -0.617 RESID 42 (R): HA 4.500 4.500 4.726 -0.226 RESID 42 (R): C 174.050 174.050 174.579 -0.529 RESID 42 (R): CA 55.050 55.050 54.411 0.639 RESID 42 (R): CB 31.750 31.750 33.840 -2.091 RESID 42 (R): H 8.530 8.530 8.778 -0.248 RESID 43 (L): N 124.040 124.040 123.326 0.714 RESID 43 (L): C 175.290 175.290 175.689 -0.399 RESID 43 (L): CA 52.980 52.980 53.572 -0.592 RESID 43 (L): CB 45.790 45.790 44.398 1.393 RESID 43 (L): H 8.820 8.820 8.671 0.149 RESID 44 (I): N 121.920 121.920 121.598 0.322 RESID 44 (I): HA 4.992 4.992 5.050 -0.058 RESID 44 (I): C 176.060 176.060 174.116 1.944 RESID 44 (I): CA 58.980 58.980 60.179 -1.199 RESID 44 (I): CB 41.420 41.420 41.901 -0.481 RESID 44 (I): H 9.030 9.030 9.169 -0.139 RESID 45 (F): N 125.390 125.390 126.655 -1.265 RESID 45 (F): HA 5.045 5.045 4.974 0.070 RESID 45 (F): C 174.470 174.470 174.436 0.034 RESID 45 (F): CA 57.020 57.020 56.998 0.022 RESID 45 (F): CB 43.760 43.760 43.384 0.376 RESID 45 (F): H 8.830 8.830 8.604 0.226 RESID 46 (A): N 132.200 132.200 129.177 3.023 RESID 46 (A): HA 3.690 3.690 3.590 0.100 RESID 46 (A): C 177.290 177.290 177.887 -0.597 RESID 46 (A): CA 52.540 52.540 52.337 0.203 RESID 46 (A): CB 16.570 16.570 16.574 -0.004 RESID 46 (A): H 8.810 8.810 8.271 0.539 RESID 47 (G): N 102.340 102.340 104.139 -1.799 RESID 47 (G): C 173.810 173.810 174.497 -0.687 RESID 47 (G): CA 45.350 45.350 44.949 0.401 RESID 47 (G): H 8.130 8.130 8.468 -0.338 RESID 48 (K): N 121.570 121.570 121.281 0.289 RESID 48 (K): HA 4.622 4.622 4.502 0.120 RESID 48 (K): C 174.700 174.700 175.558 -0.858 RESID 48 (K): CA 54.550 54.550 55.342 -0.792 RESID 48 (K): CB 34.530 34.530 33.740 0.789 RESID 48 (K): H 7.980 7.980 7.790 0.190 RESID 49 (Q): N 122.410 122.410 122.324 0.086 RESID 49 (Q): HA 4.560 4.560 4.248 0.312 RESID 49 (Q): C 175.670 175.670 175.788 -0.118 RESID 49 (Q): CA 55.740 55.740 55.661 0.079 RESID 49 (Q): CB 29.000 29.000 29.354 -0.353 RESID 49 (Q): H 8.600 8.600 8.535 0.065 RESID 50 (L): N 125.520 125.520 128.489 -2.969 RESID 50 (L): HA 4.090 4.090 4.424 -0.334 RESID 50 (L): C 176.660 176.660 176.306 0.354 RESID 50 (L): CA 54.240 54.240 54.449 -0.209 RESID 50 (L): CB 41.570 41.570 41.806 -0.236 RESID 50 (L): H 8.530 8.530 8.236 0.294 RESID 51 (E): N 122.940 122.940 121.688 1.252 RESID 51 (E): HA 4.488 4.488 4.500 -0.012 RESID 51 (E): C 175.870 175.870 177.125 -1.255 RESID 51 (E): CA 55.960 55.960 55.707 0.253 RESID 51 (E): CB 31.570 31.570 30.744 0.826 RESID 51 (E): H 8.400 8.400 8.503 -0.103 RESID 52 (D): N 120.030 120.030 125.069 -5.039 RESID 52 (D): HA 4.359 4.359 4.504 -0.145 RESID 52 (D): C 177.330 177.330 177.165 0.165 RESID 52 (D): CA 56.960 56.960 57.375 -0.415 RESID 52 (D): CB 40.850 40.850 40.869 -0.019 RESID 52 (D): H 8.160 8.160 8.828 -0.668 RESID 53 (G): N 106.660 106.660 105.172 1.488 RESID 53 (G): C 174.870 174.870 174.490 0.380 RESID 53 (G): CA 45.170 45.170 44.656 0.514 RESID 53 (G): H 9.390 9.390 8.335 1.055 RESID 54 (R): N 119.050 119.050 120.519 -1.469 RESID 54 (R): HA 4.695 4.695 4.662 0.033 RESID 54 (R): C 175.350 175.350 176.086 -0.736 RESID 54 (R): CA 54.390 54.390 54.398 -0.008 RESID 54 (R): CB 32.650 32.650 31.830 0.820 RESID 54 (R): H 7.460 7.460 7.408 0.052 RESID 55 (T): N 108.400 108.400 112.031 -3.631 RESID 55 (T): HA 5.240 5.240 5.510 -0.270 RESID 55 (T): C 176.560 176.560 176.192 0.368 RESID 55 (T): CA 59.690 59.690 59.478 0.212 RESID 55 (T): CB 72.260 72.260 71.340 0.920 RESID 55 (T): H 8.730 8.730 9.059 -0.329 RESID 56 (L): N 117.920 117.920 122.361 -4.441 RESID 56 (L): HA 4.060 4.060 4.035 0.025 RESID 56 (L): C 180.810 180.810 178.858 1.952 RESID 56 (L): CA 58.710 58.710 58.610 0.100 RESID 56 (L): CB 40.370 40.370 41.089 -0.719 RESID 56 (L): H 8.140 8.140 8.388 -0.248 RESID 57 (S): N 113.330 113.330 114.453 -1.123 RESID 57 (S): HA 4.370 4.370 4.093 0.277 RESID 57 (S): C 178.310 178.310 177.013 1.297 RESID 57 (S): CA 61.080 61.080 61.619 -0.539 RESID 57 (S): CB 62.530 62.530 62.235 0.295 RESID 57 (S): H 8.470 8.470 8.256 0.214 RESID 58 (D): N 124.190 124.190 123.291 0.899 RESID 58 (D): HA 4.296 4.296 4.300 -0.004 RESID 58 (D): C 177.400 177.400 177.419 -0.019 RESID 58 (D): CA 57.180 57.180 56.771 0.409 RESID 58 (D): CB 40.100 40.100 40.292 -0.193 RESID 58 (D): H 7.930 7.930 7.602 0.328 RESID 59 (Y): N 115.510 115.510 115.702 -0.192 RESID 59 (Y): HA 4.670 4.670 4.580 0.090 RESID 59 (Y): C 174.700 174.700 174.944 -0.244 RESID 59 (Y): CA 58.250 58.250 57.501 0.749 RESID 59 (Y): CB 40.070 40.070 37.922 2.148 RESID 59 (Y): H 7.250 7.250 7.367 -0.117 RESID 60 (N): N 115.900 115.900 117.777 -1.877 RESID 60 (N): HA 4.355 4.355 4.412 -0.057 RESID 60 (N): C 174.340 174.340 174.821 -0.481 RESID 60 (N): CA 54.120 54.120 54.329 -0.209 RESID 60 (N): CB 37.410 37.410 37.175 0.235 RESID 60 (N): H 8.150 8.150 7.841 0.309 RESID 61 (I): N 118.600 118.600 115.298 3.302 RESID 61 (I): HA 3.393 3.393 4.354 -0.961 RESID 61 (I): C 174.610 174.610 174.777 -0.167 RESID 61 (I): CA 62.420 62.420 60.545 1.875 RESID 61 (I): CB 36.740 36.740 38.493 -1.753 RESID 61 (I): H 7.250 7.250 7.497 -0.247 RESID 62 (Q): N 124.740 124.740 124.931 -0.191 RESID 62 (Q): HA 4.506 4.506 4.691 -0.185 RESID 62 (Q): C 175.970 175.970 175.166 0.804 RESID 62 (Q): CA 53.660 53.660 53.597 0.063 RESID 62 (Q): CB 31.650 31.650 30.329 1.321 RESID 62 (Q): H 7.610 7.610 8.317 -0.707 RESID 63 (K): N 120.300 120.300 119.883 0.417 RESID 63 (K): HA 4.001 4.001 4.124 -0.123 RESID 63 (K): C 175.810 175.810 176.548 -0.738 RESID 63 (K): CA 57.790 57.790 57.547 0.243 RESID 63 (K): CB 32.650 32.650 32.654 -0.004 RESID 63 (K): H 8.490 8.490 8.409 0.081 RESID 64 (E): N 113.950 113.950 117.171 -3.221 RESID 64 (E): HA 3.465 3.465 3.661 -0.196 RESID 64 (E): C 175.250 175.250 175.550 -0.300 RESID 64 (E): CA 57.890 57.890 57.987 -0.097 RESID 64 (E): CB 25.900 25.900 28.861 -2.961 RESID 64 (E): H 9.280 9.280 8.952 0.328 RESID 65 (S): N 114.730 114.730 115.292 -0.562 RESID 65 (S): HA 4.640 4.640 4.637 0.003 RESID 65 (S): C 172.160 172.160 173.797 -1.637 RESID 65 (S): CA 60.890 60.890 60.135 0.755 RESID 65 (S): CB 64.910 64.910 64.126 0.784 RESID 65 (S): H 7.670 7.670 7.616 0.054 RESID 66 (T): N 117.110 117.110 119.755 -2.645 RESID 66 (T): HA 5.270 5.270 5.053 0.217 RESID 66 (T): C 173.950 173.950 174.096 -0.146 RESID 66 (T): CA 62.340 62.340 61.795 0.545 RESID 66 (T): CB 70.080 70.080 69.859 0.221 RESID 66 (T): H 8.730 8.730 8.371 0.359 RESID 67 (L): N 127.110 127.110 126.734 0.376 RESID 67 (L): HA 5.060 5.060 4.954 0.106 RESID 67 (L): C 175.770 175.770 175.752 0.018 RESID 67 (L): CA 53.900 53.900 54.330 -0.430 RESID 67 (L): CB 44.260 44.260 43.489 0.771 RESID 67 (L): H 9.410 9.410 9.149 0.261 RESID 68 (H): N 118.380 118.380 120.878 -2.498 RESID 68 (H): HA 5.240 5.240 5.278 -0.038 RESID 68 (H): C 173.150 173.150 173.827 -0.677 RESID 68 (H): CA 55.000 55.000 54.468 0.532 RESID 68 (H): CB 30.530 30.530 32.133 -1.603 RESID 68 (H): H 9.230 9.230 9.070 0.160 RESID 69 (L): N 124.460 124.460 128.909 -4.449 RESID 69 (L): HA 5.190 5.190 5.184 0.006 RESID 69 (L): C 175.270 175.270 174.026 1.244 RESID 69 (L): CA 53.890 53.890 53.101 0.789 RESID 69 (L): CB 44.380 44.380 44.880 -0.500 RESID 69 (L): H 8.340 8.340 8.662 -0.322 RESID 70 (V): N 126.940 126.940 121.817 5.123 RESID 70 (V): HA 4.350 4.350 4.525 -0.175 RESID 70 (V): C 174.000 174.000 173.876 0.124 RESID 70 (V): CA 60.800 60.800 59.686 1.114 RESID 70 (V): CB 34.910 34.910 35.752 -0.842 RESID 70 (V): H 9.200 9.200 8.987 0.213 RESID 71 (L): N 123.130 123.130 124.438 -1.308 RESID 71 (L): HA 5.060 5.060 4.761 0.299 RESID 71 (L): C 177.830 177.830 178.376 -0.546 RESID 71 (L): CA 53.940 53.940 53.456 0.484 RESID 71 (L): CB 42.850 42.850 41.761 1.089 RESID 71 (L): H 8.120 8.120 8.486 -0.366 RESID 72 (R): N 123.490 123.490 125.232 -1.742 RESID 72 (R): HA 4.301 4.301 4.092 0.209 RESID 72 (R): C 175.350 175.350 175.841 -0.491 RESID 72 (R): CA 55.610 55.610 56.313 -0.703 RESID 72 (R): CB 31.350 31.350 28.521 2.829 RESID 72 (R): H 8.580 8.580 8.290 0.290 N HA C CA CB H RESID 3 (I): -0.288 -0.607 -0.945 0.256 0.094 -0.057 RESID 4 (F): -1.179 -0.001 0.321 -0.511 -1.090 -0.346 RESID 5 (V): -0.681 -0.274 0.123 -0.380 -0.570 0.153 RESID 6 (K): 0.913 -0.204 0.726 0.622 -1.009 -0.557 RESID 7 (T): 0.414 0.418 0.587 0.093 0.018 -0.015 RESID 8 (L): -0.055 0.043 1.561 0.219 0.069 0.899 RESID 9 (T): -3.105 0.106 -0.143 -0.781 -0.085 0.042 RESID 10 (G): -2.111 ----- 0.288 0.309 ----- -0.435 RESID 11 (K): -0.351 -0.114 0.075 0.699 -0.527 -0.324 RESID 12 (T): -1.094 0.207 0.138 0.445 0.077 0.174 RESID 13 (I): -0.019 0.024 -0.215 -0.102 -0.510 0.471 RESID 14 (T): 0.028 -0.096 -0.117 0.042 -0.189 0.239 RESID 15 (L): -0.905 0.057 -0.051 -1.125 0.737 -0.065 RESID 16 (E): -0.913 -0.401 0.267 -0.263 -2.013 -0.446 RESID 17 (V): -2.080 -0.224 -0.453 -0.777 0.873 0.019 RESID 18 (E): -2.179 0.162 0.638 0.050 -0.832 -0.538 RESID 19 (P): ----- -0.185 -2.245 0.211 -0.110 ----- RESID 20 (S): -7.007 0.034 0.678 -1.851 0.744 -0.979 RESID 21 (D): 1.096 -0.057 0.399 0.696 -0.897 0.278 RESID 22 (T): -2.750 -0.408 0.786 -0.109 -0.638 -0.089 RESID 23 (I): -1.581 -0.175 1.203 -0.576 -2.237 0.082 RESID 24 (E): 0.309 -0.018 0.213 0.389 -0.960 1.487 RESID 25 (N): 3.352 -0.010 0.570 0.014 -0.251 0.316 RESID 26 (V): 0.653 -0.186 0.384 0.935 -0.701 -0.069 RESID 27 (K): -1.198 0.357 1.472 -0.249 1.591 0.502 RESID 28 (A): 1.699 0.145 1.111 0.122 -0.589 0.030 RESID 29 (K): 1.919 0.084 1.376 1.169 0.907 0.266 RESID 30 (I): 0.616 -0.186 0.605 1.217 -0.804 0.166 RESID 31 (Q): 2.512 -0.265 0.447 0.743 -0.422 0.788 RESID 32 (D): 0.293 -0.061 -0.333 0.376 -0.196 0.216 RESID 33 (K): -3.784 0.114 -0.139 0.099 1.438 0.068 RESID 34 (E): -1.414 0.160 0.482 -0.886 2.024 0.616 RESID 35 (G): -1.215 ----- -0.099 0.251 ----- 0.125 RESID 36 (I): 3.613 -0.139 -0.254 0.514 1.462 -1.254 RESID 37 (P): ----- 0.169 0.720 -0.787 1.007 ----- RESID 38 (P): ----- 0.043 0.317 0.365 0.890 ----- RESID 39 (D): -1.064 -0.023 -0.700 -0.691 -1.185 0.096 RESID 40 (Q): 0.504 0.122 0.550 -0.299 0.932 -0.108 RESID 41 (Q): 0.811 -0.472 1.225 2.043 0.136 0.339 RESID 42 (R): -0.617 -0.226 -0.529 0.639 -2.091 -0.248 RESID 43 (L): 0.714 ----- -0.399 -0.592 1.393 0.149 RESID 44 (I): 0.322 -0.058 1.944 -1.199 -0.481 -0.139 RESID 45 (F): -1.265 0.070 0.034 0.022 0.376 0.226 RESID 46 (A): 3.023 0.100 -0.597 0.203 -0.004 0.539 RESID 47 (G): -1.799 ----- -0.687 0.401 ----- -0.338 RESID 48 (K): 0.289 0.120 -0.858 -0.792 0.789 0.190 RESID 49 (Q): 0.086 0.312 -0.118 0.079 -0.353 0.065 RESID 50 (L): -2.969 -0.334 0.354 -0.209 -0.236 0.294 RESID 51 (E): 1.252 -0.012 -1.255 0.253 0.826 -0.103 RESID 52 (D): -5.039 -0.145 0.165 -0.415 -0.019 -0.668 RESID 53 (G): 1.488 ----- 0.380 0.514 ----- 1.055 RESID 54 (R): -1.469 0.033 -0.736 -0.008 0.820 0.052 RESID 55 (T): -3.631 -0.270 0.368 0.212 0.920 -0.329 RESID 56 (L): -4.441 0.025 1.952 0.100 -0.719 -0.248 RESID 57 (S): -1.123 0.277 1.297 -0.539 0.295 0.214 RESID 58 (D): 0.899 -0.004 -0.019 0.409 -0.193 0.328 RESID 59 (Y): -0.192 0.090 -0.244 0.749 2.148 -0.117 RESID 60 (N): -1.877 -0.057 -0.481 -0.209 0.235 0.309 RESID 61 (I): 3.302 -0.961 -0.167 1.875 -1.753 -0.247 RESID 62 (Q): -0.191 -0.185 0.804 0.063 1.321 -0.707 RESID 63 (K): 0.417 -0.123 -0.738 0.243 -0.004 0.081 RESID 64 (E): -3.221 -0.196 -0.300 -0.097 -2.961 0.328 RESID 65 (S): -0.562 0.003 -1.637 0.755 0.784 0.054 RESID 66 (T): -2.645 0.217 -0.146 0.545 0.221 0.359 RESID 67 (L): 0.376 0.106 0.018 -0.430 0.771 0.261 RESID 68 (H): -2.498 -0.038 -0.677 0.532 -1.603 0.160 RESID 69 (L): -4.449 0.006 1.244 0.789 -0.500 -0.322 RESID 70 (V): 5.123 -0.175 0.124 1.114 -0.842 0.213 RESID 71 (L): -1.308 0.299 -0.546 0.484 1.089 -0.366 RESID 72 (R): -1.742 0.209 -0.491 -0.703 2.829 0.290 DATA CS_STAT_INFO N RMS: 2.231 ppm Count: 68 Average Difference: 0.542 +/- 2.181 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 74 Average Difference: 0.009 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.784 ppm Count: 71 Average Difference: -0.143 +/- 0.776 ppm DATA CS_STAT_INFO CA RMS: 0.677 ppm Count: 71 Average Difference: -0.112 +/- 0.672 ppm DATA CS_STAT_INFO CB RMS: 1.072 ppm Count: 67 Average Difference: -0.001 +/- 1.080 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 68 Average Difference: -0.059 +/- 0.439 ppm ############################################################################ For conformer 267: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.810 3.410 RESID 2 (Q): HA 5.249 5.249 5.200 0.049 RESID 2 (Q): C 175.920 175.920 175.413 0.507 RESID 2 (Q): CA 55.080 55.080 54.665 0.415 RESID 2 (Q): CB 30.760 30.760 30.314 0.447 RESID 2 (Q): H 8.900 8.900 8.347 0.553 RESID 3 (I): N 115.340 115.340 114.306 1.034 RESID 3 (I): HA 4.213 4.213 4.639 -0.426 RESID 3 (I): C 172.450 172.450 173.312 -0.862 RESID 3 (I): CA 59.570 59.570 59.300 0.270 RESID 3 (I): CB 42.210 42.210 42.299 -0.089 RESID 3 (I): H 8.320 8.320 8.472 -0.152 RESID 4 (F): N 118.110 118.110 119.660 -1.550 RESID 4 (F): HA 5.630 5.630 5.466 0.164 RESID 4 (F): C 175.320 175.320 175.041 0.279 RESID 4 (F): CA 55.210 55.210 55.628 -0.418 RESID 4 (F): CB 41.480 41.480 41.980 -0.500 RESID 4 (F): H 8.610 8.610 8.047 0.563 RESID 5 (V): N 121.000 121.000 122.800 -1.800 RESID 5 (V): HA 4.725 4.725 4.816 -0.091 RESID 5 (V): C 174.870 174.870 175.039 -0.169 RESID 5 (V): CA 60.620 60.620 61.106 -0.486 RESID 5 (V): CB 34.230 34.230 34.413 -0.183 RESID 5 (V): H 9.300 9.300 9.273 0.027 RESID 6 (K): N 127.520 127.520 129.227 -1.707 RESID 6 (K): HA 5.367 5.367 4.660 0.707 RESID 6 (K): C 177.140 177.140 176.582 0.558 RESID 6 (K): CA 54.520 54.520 55.511 -0.991 RESID 6 (K): CB 35.050 35.050 33.605 1.445 RESID 6 (K): H 8.820 8.820 9.212 -0.392 RESID 7 (T): N 115.400 115.400 116.661 -1.261 RESID 7 (T): HA 4.970 4.970 4.568 0.402 RESID 7 (T): C 176.910 176.910 175.671 1.239 RESID 7 (T): CA 60.470 60.470 61.708 -1.238 RESID 7 (T): CB 70.630 70.630 70.233 0.397 RESID 7 (T): H 8.730 8.730 8.184 0.546 RESID 8 (L): N 121.330 121.330 120.654 0.676 RESID 8 (L): HA 4.310 4.310 4.594 -0.284 RESID 8 (L): C 178.800 178.800 176.698 2.102 RESID 8 (L): CA 57.580 57.580 56.221 1.359 RESID 8 (L): CB 41.970 41.970 42.472 -0.502 RESID 8 (L): H 9.100 9.100 8.431 0.669 RESID 9 (T): N 105.590 105.590 108.071 -2.481 RESID 9 (T): HA 4.428 4.428 4.487 -0.059 RESID 9 (T): C 175.520 175.520 175.252 0.268 RESID 9 (T): CA 61.400 61.400 61.181 0.219 RESID 9 (T): CB 69.140 69.140 68.523 0.617 RESID 9 (T): H 7.630 7.630 7.647 -0.017 RESID 10 (G): N 108.890 108.890 111.182 -2.292 RESID 10 (G): C 174.070 174.070 173.491 0.579 RESID 10 (G): CA 45.460 45.460 45.414 0.046 RESID 10 (G): H 7.810 7.810 8.031 -0.221 RESID 11 (K): N 121.600 121.600 118.929 2.671 RESID 11 (K): HA 4.361 4.361 4.736 -0.375 RESID 11 (K): C 175.940 175.940 175.505 0.435 RESID 11 (K): CA 56.280 56.280 54.553 1.728 RESID 11 (K): CB 33.200 33.200 34.477 -1.277 RESID 11 (K): H 7.280 7.280 7.858 -0.578 RESID 12 (T): N 120.440 120.440 121.391 -0.951 RESID 12 (T): HA 5.046 5.046 4.915 0.131 RESID 12 (T): C 174.320 174.320 174.907 -0.587 RESID 12 (T): CA 62.390 62.390 63.285 -0.895 RESID 12 (T): CB 69.910 69.910 69.477 0.433 RESID 12 (T): H 8.650 8.650 8.579 0.071 RESID 13 (I): N 127.110 127.110 128.820 -1.710 RESID 13 (I): HA 4.544 4.544 4.300 0.244 RESID 13 (I): C 175.220 175.220 175.648 -0.428 RESID 13 (I): CA 59.980 59.980 61.071 -1.091 RESID 13 (I): CB 40.950 40.950 38.854 2.096 RESID 13 (I): H 9.450 9.450 9.080 0.370 RESID 14 (T): N 121.520 121.520 124.036 -2.516 RESID 14 (T): HA 4.964 4.964 5.036 -0.072 RESID 14 (T): C 173.790 173.790 173.843 -0.053 RESID 14 (T): CA 61.940 61.940 62.523 -0.583 RESID 14 (T): CB 69.650 69.650 69.395 0.255 RESID 14 (T): H 8.710 8.710 8.678 0.032 RESID 15 (L): N 124.800 124.800 126.678 -1.878 RESID 15 (L): HA 4.780 4.780 4.806 -0.026 RESID 15 (L): C 174.670 174.670 174.826 -0.156 RESID 15 (L): CA 52.830 52.830 53.765 -0.935 RESID 15 (L): CB 47.070 47.070 45.949 1.121 RESID 15 (L): H 8.710 8.710 8.711 -0.001 RESID 16 (E): N 122.160 122.160 123.513 -1.353 RESID 16 (E): HA 4.917 4.917 5.305 -0.388 RESID 16 (E): C 175.860 175.860 175.747 0.113 RESID 16 (E): CA 54.820 54.820 55.041 -0.221 RESID 16 (E): CB 29.450 29.450 31.416 -1.966 RESID 16 (E): H 8.140 8.140 8.617 -0.477 RESID 17 (V): N 117.210 117.210 122.522 -5.312 RESID 17 (V): HA 4.714 4.714 5.022 -0.308 RESID 17 (V): C 174.160 174.160 174.315 -0.155 RESID 17 (V): CA 58.430 58.430 59.126 -0.696 RESID 17 (V): CB 36.400 36.400 35.590 0.810 RESID 17 (V): H 8.900 8.900 8.945 -0.045 RESID 18 (E): N 118.990 118.990 120.798 -1.808 RESID 18 (E): HA 5.079 5.079 4.838 0.241 RESID 18 (E): C 176.160 176.160 176.120 0.040 RESID 18 (E): CA 52.720 52.720 52.726 -0.006 RESID 18 (E): CB 30.310 30.310 30.151 0.159 RESID 18 (E): H 8.640 8.640 9.059 -0.419 RESID 19 (P): HA 4.141 4.141 4.314 -0.173 RESID 19 (P): C 175.310 175.310 177.495 -2.185 RESID 19 (P): CA 65.470 65.470 65.415 0.056 RESID 19 (P): CB 31.950 31.950 32.056 -0.106 RESID 20 (S): N 103.400 103.400 110.429 -7.029 RESID 20 (S): HA 4.370 4.370 4.290 0.080 RESID 20 (S): C 174.660 174.660 174.119 0.541 RESID 20 (S): CA 57.400 57.400 59.257 -1.857 RESID 20 (S): CB 63.370 63.370 63.160 0.210 RESID 20 (S): H 7.040 7.040 8.194 -1.154 RESID 21 (D): N 123.480 123.480 123.595 -0.115 RESID 21 (D): HA 4.695 4.695 4.701 -0.006 RESID 21 (D): C 176.360 176.360 175.979 0.381 RESID 21 (D): CA 55.700 55.700 55.093 0.607 RESID 21 (D): CB 40.800 40.800 41.170 -0.370 RESID 21 (D): H 8.030 8.030 7.674 0.356 RESID 22 (T): N 108.800 108.800 113.954 -5.154 RESID 22 (T): HA 4.920 4.920 4.785 0.135 RESID 22 (T): C 176.750 176.750 176.284 0.466 RESID 22 (T): CA 59.690 59.690 61.275 -1.585 RESID 22 (T): CB 71.200 71.200 70.642 0.558 RESID 22 (T): H 7.900 7.900 8.158 -0.258 RESID 23 (I): N 121.190 121.190 122.611 -1.421 RESID 23 (I): HA 3.657 3.657 3.731 -0.074 RESID 23 (I): C 179.040 179.040 177.841 1.199 RESID 23 (I): CA 62.260 62.260 62.760 -0.500 RESID 23 (I): CB 34.350 34.350 35.855 -1.505 RESID 23 (I): H 8.560 8.560 9.013 -0.453 RESID 24 (E): N 120.830 120.830 121.325 -0.495 RESID 24 (E): HA 3.917 3.917 3.831 0.086 RESID 24 (E): C 178.640 178.640 178.337 0.303 RESID 24 (E): CA 60.220 60.220 60.205 0.015 RESID 24 (E): CB 28.280 28.280 29.433 -1.153 RESID 24 (E): H 9.760 9.760 8.136 1.624 RESID 25 (N): N 120.570 120.570 117.731 2.839 RESID 25 (N): HA 4.525 4.525 4.507 0.018 RESID 25 (N): C 178.380 178.380 177.961 0.419 RESID 25 (N): CA 56.060 56.060 56.160 -0.100 RESID 25 (N): CB 38.450 38.450 38.876 -0.426 RESID 25 (N): H 7.920 7.920 7.766 0.154 RESID 26 (V): N 121.710 121.710 120.040 1.670 RESID 26 (V): HA 3.397 3.397 3.695 -0.298 RESID 26 (V): C 177.950 177.950 177.975 -0.025 RESID 26 (V): CA 67.660 67.660 66.187 1.473 RESID 26 (V): CB 30.840 30.840 31.009 -0.169 RESID 26 (V): H 8.070 8.070 8.390 -0.320 RESID 27 (K): N 118.860 118.860 120.045 -1.185 RESID 27 (K): HA 4.580 4.580 4.296 0.284 RESID 27 (K): C 180.550 180.550 179.058 1.492 RESID 27 (K): CA 59.250 59.250 59.483 -0.233 RESID 27 (K): CB 33.730 33.730 32.183 1.547 RESID 27 (K): H 8.560 8.560 8.333 0.227 RESID 28 (A): N 123.440 123.440 123.261 0.179 RESID 28 (A): HA 4.160 4.160 4.144 0.016 RESID 28 (A): C 180.300 180.300 179.193 1.107 RESID 28 (A): CA 55.370 55.370 54.915 0.455 RESID 28 (A): CB 17.710 17.710 18.369 -0.659 RESID 28 (A): H 8.060 8.060 7.835 0.225 RESID 29 (K): N 119.940 119.940 119.388 0.552 RESID 29 (K): HA 4.207 4.207 3.968 0.239 RESID 29 (K): C 180.320 180.320 178.944 1.376 RESID 29 (K): CA 59.650 59.650 59.533 0.117 RESID 29 (K): CB 33.290 33.290 32.276 1.014 RESID 29 (K): H 7.850 7.850 8.138 -0.288 RESID 30 (I): N 121.080 121.080 120.161 0.919 RESID 30 (I): HA 3.507 3.507 3.593 -0.086 RESID 30 (I): C 178.310 178.310 177.507 0.803 RESID 30 (I): CA 66.150 66.150 65.417 0.733 RESID 30 (I): CB 36.800 36.800 37.742 -0.942 RESID 30 (I): H 8.280 8.280 8.218 0.062 RESID 31 (Q): N 123.490 123.490 119.915 3.575 RESID 31 (Q): HA 3.829 3.829 4.123 -0.294 RESID 31 (Q): C 178.890 178.890 178.051 0.839 RESID 31 (Q): CA 60.000 60.000 58.961 1.039 RESID 31 (Q): CB 27.720 27.720 28.581 -0.861 RESID 31 (Q): H 8.580 8.580 7.664 0.916 RESID 32 (D): N 119.360 119.360 120.052 -0.692 RESID 32 (D): HA 4.354 4.354 4.384 -0.030 RESID 32 (D): C 177.250 177.250 178.407 -1.157 RESID 32 (D): CA 57.190 57.190 56.887 0.303 RESID 32 (D): CB 40.580 40.580 40.907 -0.327 RESID 32 (D): H 8.010 8.010 8.243 -0.233 RESID 33 (K): N 115.130 115.130 117.615 -2.485 RESID 33 (K): HA 4.337 4.337 4.202 0.135 RESID 33 (K): C 177.870 177.870 177.868 0.002 RESID 33 (K): CA 58.050 58.050 58.146 -0.096 RESID 33 (K): CB 34.170 34.170 33.417 0.753 RESID 33 (K): H 7.430 7.430 7.642 -0.212 RESID 34 (E): N 113.870 113.870 116.322 -2.452 RESID 34 (E): HA 4.625 4.625 4.447 0.178 RESID 34 (E): C 177.840 177.840 176.522 1.318 RESID 34 (E): CA 55.170 55.170 55.000 0.170 RESID 34 (E): CB 32.660 32.660 30.579 2.081 RESID 34 (E): H 8.740 8.740 7.806 0.934 RESID 35 (G): N 108.650 108.650 108.504 0.146 RESID 35 (G): C 173.960 173.960 174.870 -0.910 RESID 35 (G): CA 46.080 46.080 45.990 0.090 RESID 35 (G): H 8.530 8.530 7.831 0.699 RESID 36 (I): N 119.880 119.880 122.097 -2.217 RESID 36 (I): HA 4.445 4.445 4.304 0.141 RESID 36 (I): C 173.590 173.590 174.140 -0.550 RESID 36 (I): CA 57.750 57.750 58.272 -0.522 RESID 36 (I): CB 40.580 40.580 38.530 2.050 RESID 36 (I): H 6.150 6.150 7.611 -1.461 RESID 37 (P): HA 4.634 4.634 4.539 0.095 RESID 37 (P): C 176.940 176.940 176.074 0.866 RESID 37 (P): CA 61.660 61.660 61.684 -0.024 RESID 37 (P): CB 31.850 31.850 31.404 0.447 RESID 38 (P): HA 4.117 4.117 4.120 -0.003 RESID 38 (P): C 178.320 178.320 178.387 -0.067 RESID 38 (P): CA 66.260 66.260 65.722 0.537 RESID 38 (P): CB 32.890 32.890 31.644 1.246 RESID 39 (D): N 113.380 113.380 116.260 -2.880 RESID 39 (D): HA 4.430 4.430 4.363 0.067 RESID 39 (D): C 177.090 177.090 177.413 -0.323 RESID 39 (D): CA 55.640 55.640 56.288 -0.648 RESID 39 (D): CB 39.540 39.540 39.474 0.067 RESID 39 (D): H 8.550 8.550 8.883 -0.333 RESID 40 (Q): N 116.780 116.780 118.185 -1.405 RESID 40 (Q): HA 4.464 4.464 4.238 0.226 RESID 40 (Q): C 175.380 175.380 175.797 -0.417 RESID 40 (Q): CA 55.640 55.640 56.760 -1.120 RESID 40 (Q): CB 30.140 30.140 29.580 0.560 RESID 40 (Q): H 7.820 7.820 7.653 0.167 RESID 41 (Q): N 117.720 117.720 118.261 -0.541 RESID 41 (Q): HA 4.244 4.244 4.289 -0.045 RESID 41 (Q): C 176.300 176.300 175.556 0.744 RESID 41 (Q): CA 56.470 56.470 55.819 0.651 RESID 41 (Q): CB 31.650 31.650 29.639 2.011 RESID 41 (Q): H 7.480 7.480 7.393 0.087 RESID 42 (R): N 122.680 122.680 125.203 -2.523 RESID 42 (R): HA 4.500 4.500 4.610 -0.110 RESID 42 (R): C 174.050 174.050 173.875 0.175 RESID 42 (R): CA 55.050 55.050 55.031 0.019 RESID 42 (R): CB 31.750 31.750 31.840 -0.090 RESID 42 (R): H 8.530 8.530 8.367 0.163 RESID 43 (L): N 124.040 124.040 128.326 -4.286 RESID 43 (L): C 175.290 175.290 175.009 0.281 RESID 43 (L): CA 52.980 52.980 53.723 -0.743 RESID 43 (L): CB 45.790 45.790 45.253 0.537 RESID 43 (L): H 8.820 8.820 8.722 0.098 RESID 44 (I): N 121.920 121.920 119.310 2.610 RESID 44 (I): HA 4.992 4.992 5.041 -0.049 RESID 44 (I): C 176.060 176.060 173.450 2.610 RESID 44 (I): CA 58.980 58.980 58.736 0.244 RESID 44 (I): CB 41.420 41.420 42.074 -0.654 RESID 44 (I): H 9.030 9.030 9.079 -0.049 RESID 45 (F): N 125.390 125.390 124.163 1.227 RESID 45 (F): HA 5.045 5.045 5.005 0.040 RESID 45 (F): C 174.470 174.470 175.355 -0.885 RESID 45 (F): CA 57.020 57.020 56.237 0.783 RESID 45 (F): CB 43.760 43.760 42.544 1.216 RESID 45 (F): H 8.830 8.830 7.971 0.859 RESID 46 (A): N 132.200 132.200 130.037 2.163 RESID 46 (A): HA 3.690 3.690 3.596 0.094 RESID 46 (A): C 177.290 177.290 177.086 0.204 RESID 46 (A): CA 52.540 52.540 52.756 -0.216 RESID 46 (A): CB 16.570 16.570 16.425 0.145 RESID 46 (A): H 8.810 8.810 9.147 -0.337 RESID 47 (G): N 102.340 102.340 103.240 -0.900 RESID 47 (G): C 173.810 173.810 173.778 0.032 RESID 47 (G): CA 45.350 45.350 44.957 0.393 RESID 47 (G): H 8.130 8.130 8.411 -0.281 RESID 48 (K): N 121.570 121.570 120.567 1.003 RESID 48 (K): HA 4.622 4.622 4.643 -0.021 RESID 48 (K): C 174.700 174.700 175.156 -0.456 RESID 48 (K): CA 54.550 54.550 55.065 -0.515 RESID 48 (K): CB 34.530 34.530 35.115 -0.585 RESID 48 (K): H 7.980 7.980 7.829 0.151 RESID 49 (Q): N 122.410 122.410 124.395 -1.985 RESID 49 (Q): HA 4.560 4.560 4.290 0.270 RESID 49 (Q): C 175.670 175.670 175.596 0.074 RESID 49 (Q): CA 55.740 55.740 55.641 0.100 RESID 49 (Q): CB 29.000 29.000 28.877 0.123 RESID 49 (Q): H 8.600 8.600 8.600 0.000 RESID 50 (L): N 125.520 125.520 126.827 -1.307 RESID 50 (L): HA 4.090 4.090 4.130 -0.040 RESID 50 (L): C 176.660 176.660 177.082 -0.422 RESID 50 (L): CA 54.240 54.240 54.038 0.203 RESID 50 (L): CB 41.570 41.570 41.452 0.118 RESID 50 (L): H 8.530 8.530 8.451 0.079 RESID 51 (E): N 122.940 122.940 125.517 -2.577 RESID 51 (E): HA 4.488 4.488 4.408 0.080 RESID 51 (E): C 175.870 175.870 176.869 -0.999 RESID 51 (E): CA 55.960 55.960 55.885 0.076 RESID 51 (E): CB 31.570 31.570 31.384 0.186 RESID 51 (E): H 8.400 8.400 8.596 -0.196 RESID 52 (D): N 120.030 120.030 127.466 -7.436 RESID 52 (D): HA 4.359 4.359 4.435 -0.076 RESID 52 (D): C 177.330 177.330 177.933 -0.603 RESID 52 (D): CA 56.960 56.960 57.230 -0.270 RESID 52 (D): CB 40.850 40.850 40.566 0.284 RESID 52 (D): H 8.160 8.160 8.861 -0.701 RESID 53 (G): N 106.660 106.660 105.350 1.310 RESID 53 (G): C 174.870 174.870 174.107 0.763 RESID 53 (G): CA 45.170 45.170 44.833 0.337 RESID 53 (G): H 9.390 9.390 8.388 1.002 RESID 54 (R): N 119.050 119.050 120.363 -1.313 RESID 54 (R): HA 4.695 4.695 4.722 -0.027 RESID 54 (R): C 175.350 175.350 174.893 0.457 RESID 54 (R): CA 54.390 54.390 54.555 -0.165 RESID 54 (R): CB 32.650 32.650 32.636 0.014 RESID 54 (R): H 7.460 7.460 7.674 -0.214 RESID 55 (T): N 108.400 108.400 113.167 -4.767 RESID 55 (T): HA 5.240 5.240 4.963 0.277 RESID 55 (T): C 176.560 176.560 175.925 0.635 RESID 55 (T): CA 59.690 59.690 60.703 -1.013 RESID 55 (T): CB 72.260 72.260 70.751 1.509 RESID 55 (T): H 8.730 8.730 8.233 0.497 RESID 56 (L): N 117.920 117.920 120.965 -3.045 RESID 56 (L): HA 4.060 4.060 4.044 0.016 RESID 56 (L): C 180.810 180.810 178.865 1.945 RESID 56 (L): CA 58.710 58.710 58.136 0.574 RESID 56 (L): CB 40.370 40.370 41.253 -0.883 RESID 56 (L): H 8.140 8.140 8.563 -0.423 RESID 57 (S): N 113.330 113.330 115.117 -1.787 RESID 57 (S): HA 4.370 4.370 4.105 0.265 RESID 57 (S): C 178.310 178.310 176.818 1.492 RESID 57 (S): CA 61.080 61.080 61.322 -0.242 RESID 57 (S): CB 62.530 62.530 62.615 -0.085 RESID 57 (S): H 8.470 8.470 8.723 -0.253 RESID 58 (D): N 124.190 124.190 121.802 2.388 RESID 58 (D): HA 4.296 4.296 4.423 -0.127 RESID 58 (D): C 177.400 177.400 177.265 0.135 RESID 58 (D): CA 57.180 57.180 56.459 0.721 RESID 58 (D): CB 40.100 40.100 40.820 -0.720 RESID 58 (D): H 7.930 7.930 7.829 0.101 RESID 59 (Y): N 115.510 115.510 115.603 -0.093 RESID 59 (Y): HA 4.670 4.670 4.542 0.128 RESID 59 (Y): C 174.700 174.700 174.727 -0.027 RESID 59 (Y): CA 58.250 58.250 58.823 -0.573 RESID 59 (Y): CB 40.070 40.070 38.823 1.247 RESID 59 (Y): H 7.250 7.250 7.494 -0.244 RESID 60 (N): N 115.900 115.900 115.673 0.227 RESID 60 (N): HA 4.355 4.355 4.424 -0.069 RESID 60 (N): C 174.340 174.340 174.159 0.181 RESID 60 (N): CA 54.120 54.120 54.079 0.041 RESID 60 (N): CB 37.410 37.410 36.358 1.052 RESID 60 (N): H 8.150 8.150 7.969 0.181 RESID 61 (I): N 118.600 118.600 120.458 -1.858 RESID 61 (I): HA 3.393 3.393 3.918 -0.525 RESID 61 (I): C 174.610 174.610 174.600 0.010 RESID 61 (I): CA 62.420 62.420 60.865 1.555 RESID 61 (I): CB 36.740 36.740 37.093 -0.353 RESID 61 (I): H 7.250 7.250 8.013 -0.763 RESID 62 (Q): N 124.740 124.740 126.175 -1.435 RESID 62 (Q): HA 4.506 4.506 4.647 -0.141 RESID 62 (Q): C 175.970 175.970 174.860 1.110 RESID 62 (Q): CA 53.660 53.660 52.953 0.707 RESID 62 (Q): CB 31.650 31.650 30.953 0.696 RESID 62 (Q): H 7.610 7.610 7.966 -0.356 RESID 63 (K): N 120.300 120.300 120.825 -0.525 RESID 63 (K): HA 4.001 4.001 3.967 0.034 RESID 63 (K): C 175.810 175.810 176.592 -0.782 RESID 63 (K): CA 57.790 57.790 58.163 -0.373 RESID 63 (K): CB 32.650 32.650 31.735 0.915 RESID 63 (K): H 8.490 8.490 8.608 -0.118 RESID 64 (E): N 113.950 113.950 118.206 -4.256 RESID 64 (E): HA 3.465 3.465 3.651 -0.186 RESID 64 (E): C 175.250 175.250 175.746 -0.496 RESID 64 (E): CA 57.890 57.890 58.042 -0.152 RESID 64 (E): CB 25.900 25.900 29.291 -3.391 RESID 64 (E): H 9.280 9.280 8.925 0.355 RESID 65 (S): N 114.730 114.730 115.885 -1.155 RESID 65 (S): HA 4.640 4.640 4.419 0.221 RESID 65 (S): C 172.160 172.160 173.952 -1.792 RESID 65 (S): CA 60.890 60.890 61.037 -0.147 RESID 65 (S): CB 64.910 64.910 63.638 1.272 RESID 65 (S): H 7.670 7.670 7.993 -0.323 RESID 66 (T): N 117.110 117.110 119.161 -2.051 RESID 66 (T): HA 5.270 5.270 5.051 0.220 RESID 66 (T): C 173.950 173.950 173.762 0.188 RESID 66 (T): CA 62.340 62.340 61.889 0.451 RESID 66 (T): CB 70.080 70.080 69.951 0.129 RESID 66 (T): H 8.730 8.730 8.256 0.474 RESID 67 (L): N 127.110 127.110 126.978 0.132 RESID 67 (L): HA 5.060 5.060 5.080 -0.020 RESID 67 (L): C 175.770 175.770 175.428 0.342 RESID 67 (L): CA 53.900 53.900 53.781 0.119 RESID 67 (L): CB 44.260 44.260 43.843 0.417 RESID 67 (L): H 9.410 9.410 9.201 0.209 RESID 68 (H): N 118.380 118.380 120.896 -2.516 RESID 68 (H): HA 5.240 5.240 5.368 -0.128 RESID 68 (H): C 173.150 173.150 173.793 -0.643 RESID 68 (H): CA 55.000 55.000 54.307 0.693 RESID 68 (H): CB 30.530 30.530 32.750 -2.220 RESID 68 (H): H 9.230 9.230 9.298 -0.068 RESID 69 (L): N 124.460 124.460 129.229 -4.769 RESID 69 (L): HA 5.190 5.190 4.819 0.370 RESID 69 (L): C 175.270 175.270 174.121 1.149 RESID 69 (L): CA 53.890 53.890 53.386 0.504 RESID 69 (L): CB 44.380 44.380 43.746 0.634 RESID 69 (L): H 8.340 8.340 8.354 -0.014 RESID 70 (V): N 126.940 126.940 126.890 0.050 RESID 70 (V): HA 4.350 4.350 4.171 0.179 RESID 70 (V): C 174.000 174.000 174.743 -0.743 RESID 70 (V): CA 60.800 60.800 62.507 -1.707 RESID 70 (V): CB 34.910 34.910 32.609 2.301 RESID 70 (V): H 9.200 9.200 8.986 0.214 RESID 71 (L): N 123.130 123.130 123.834 -0.704 RESID 71 (L): HA 5.060 5.060 4.707 0.353 RESID 71 (L): C 177.830 177.830 176.446 1.384 RESID 71 (L): CA 53.940 53.940 52.473 1.467 RESID 71 (L): CB 42.850 42.850 45.171 -2.321 RESID 71 (L): H 8.120 8.120 8.270 -0.150 RESID 72 (R): N 123.490 123.490 121.356 2.134 RESID 72 (R): HA 4.301 4.301 4.365 -0.064 RESID 72 (R): C 175.350 175.350 175.364 -0.014 RESID 72 (R): CA 55.610 55.610 56.192 -0.582 RESID 72 (R): CB 31.350 31.350 30.477 0.872 RESID 72 (R): H 8.580 8.580 8.513 0.067 N HA C CA CB H RESID 3 (I): 1.034 -0.426 -0.862 0.270 -0.089 -0.152 RESID 4 (F): -1.550 0.164 0.279 -0.418 -0.500 0.563 RESID 5 (V): -1.800 -0.091 -0.169 -0.486 -0.183 0.027 RESID 6 (K): -1.707 0.707 0.558 -0.991 1.445 -0.392 RESID 7 (T): -1.261 0.402 1.239 -1.238 0.397 0.546 RESID 8 (L): 0.676 -0.284 2.102 1.359 -0.502 0.669 RESID 9 (T): -2.481 -0.059 0.268 0.219 0.617 -0.017 RESID 10 (G): -2.292 ----- 0.579 0.046 ----- -0.221 RESID 11 (K): 2.671 -0.375 0.435 1.728 -1.277 -0.578 RESID 12 (T): -0.951 0.131 -0.587 -0.895 0.433 0.071 RESID 13 (I): -1.710 0.244 -0.428 -1.091 2.096 0.370 RESID 14 (T): -2.516 -0.072 -0.053 -0.583 0.255 0.032 RESID 15 (L): -1.878 -0.026 -0.156 -0.935 1.121 -0.001 RESID 16 (E): -1.353 -0.388 0.113 -0.221 -1.966 -0.477 RESID 17 (V): -5.312 -0.308 -0.155 -0.696 0.810 -0.045 RESID 18 (E): -1.808 0.241 0.040 -0.006 0.159 -0.419 RESID 19 (P): ----- -0.173 -2.185 0.056 -0.106 ----- RESID 20 (S): -7.029 0.080 0.541 -1.857 0.210 -1.154 RESID 21 (D): -0.115 -0.006 0.381 0.607 -0.370 0.356 RESID 22 (T): -5.154 0.135 0.466 -1.585 0.558 -0.258 RESID 23 (I): -1.421 -0.074 1.199 -0.500 -1.505 -0.453 RESID 24 (E): -0.495 0.086 0.303 0.015 -1.153 1.624 RESID 25 (N): 2.839 0.018 0.419 -0.100 -0.426 0.154 RESID 26 (V): 1.670 -0.298 -0.025 1.473 -0.169 -0.320 RESID 27 (K): -1.185 0.284 1.492 -0.233 1.547 0.227 RESID 28 (A): 0.179 0.016 1.107 0.455 -0.659 0.225 RESID 29 (K): 0.552 0.239 1.376 0.117 1.014 -0.288 RESID 30 (I): 0.919 -0.086 0.803 0.733 -0.942 0.062 RESID 31 (Q): 3.575 -0.294 0.839 1.039 -0.861 0.916 RESID 32 (D): -0.692 -0.030 -1.157 0.303 -0.327 -0.233 RESID 33 (K): -2.485 0.135 0.002 -0.096 0.753 -0.212 RESID 34 (E): -2.452 0.178 1.318 0.170 2.081 0.934 RESID 35 (G): 0.146 ----- -0.910 0.090 ----- 0.699 RESID 36 (I): -2.217 0.141 -0.550 -0.522 2.050 -1.461 RESID 37 (P): ----- 0.095 0.866 -0.024 0.447 ----- RESID 38 (P): ----- -0.003 -0.067 0.537 1.246 ----- RESID 39 (D): -2.880 0.067 -0.323 -0.648 0.067 -0.333 RESID 40 (Q): -1.405 0.226 -0.417 -1.120 0.560 0.167 RESID 41 (Q): -0.541 -0.045 0.744 0.651 2.011 0.087 RESID 42 (R): -2.523 -0.110 0.175 0.019 -0.090 0.163 RESID 43 (L): -4.286 ----- 0.281 -0.743 0.537 0.098 RESID 44 (I): 2.610 -0.049 2.610 0.244 -0.654 -0.049 RESID 45 (F): 1.227 0.040 -0.885 0.783 1.216 0.859 RESID 46 (A): 2.163 0.094 0.204 -0.216 0.145 -0.337 RESID 47 (G): -0.900 ----- 0.032 0.393 ----- -0.281 RESID 48 (K): 1.003 -0.021 -0.456 -0.515 -0.585 0.151 RESID 49 (Q): -1.985 0.270 0.074 0.100 0.123 0.000 RESID 50 (L): -1.307 -0.040 -0.422 0.203 0.118 0.079 RESID 51 (E): -2.577 0.080 -0.999 0.076 0.186 -0.196 RESID 52 (D): -7.436 -0.076 -0.603 -0.270 0.284 -0.701 RESID 53 (G): 1.310 ----- 0.763 0.337 ----- 1.002 RESID 54 (R): -1.313 -0.027 0.457 -0.165 0.014 -0.214 RESID 55 (T): -4.767 0.277 0.635 -1.013 1.509 0.497 RESID 56 (L): -3.045 0.016 1.945 0.574 -0.883 -0.423 RESID 57 (S): -1.787 0.265 1.492 -0.242 -0.085 -0.253 RESID 58 (D): 2.388 -0.127 0.135 0.721 -0.720 0.101 RESID 59 (Y): -0.093 0.128 -0.027 -0.573 1.247 -0.244 RESID 60 (N): 0.227 -0.069 0.181 0.041 1.052 0.181 RESID 61 (I): -1.858 -0.525 0.010 1.555 -0.353 -0.763 RESID 62 (Q): -1.435 -0.141 1.110 0.707 0.696 -0.356 RESID 63 (K): -0.525 0.034 -0.782 -0.373 0.915 -0.118 RESID 64 (E): -4.256 -0.186 -0.496 -0.152 -3.391 0.355 RESID 65 (S): -1.155 0.221 -1.792 -0.147 1.272 -0.323 RESID 66 (T): -2.051 0.220 0.188 0.451 0.129 0.474 RESID 67 (L): 0.132 -0.020 0.342 0.119 0.417 0.209 RESID 68 (H): -2.516 -0.128 -0.643 0.693 -2.220 -0.068 RESID 69 (L): -4.769 0.370 1.149 0.504 0.634 -0.014 RESID 70 (V): 0.050 0.179 -0.743 -1.707 2.301 0.214 RESID 71 (L): -0.704 0.353 1.384 1.467 -2.321 -0.150 RESID 72 (R): 2.134 -0.064 -0.014 -0.582 0.872 0.067 DATA CS_STAT_INFO N RMS: 2.534 ppm Count: 68 Average Difference: 1.104 +/- 2.298 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 74 Average Difference: -0.055 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.877 ppm Count: 71 Average Difference: -0.215 +/- 0.856 ppm DATA CS_STAT_INFO CA RMS: 0.740 ppm Count: 71 Average Difference: 0.024 +/- 0.745 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 67 Average Difference: -0.174 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 68 Average Difference: -0.018 +/- 0.491 ppm ############################################################################ For conformer 268: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.309 0.911 RESID 2 (Q): HA 5.249 5.249 5.392 -0.143 RESID 2 (Q): C 175.920 175.920 174.914 1.006 RESID 2 (Q): CA 55.080 55.080 54.974 0.106 RESID 2 (Q): CB 30.760 30.760 30.778 -0.018 RESID 2 (Q): H 8.900 8.900 8.430 0.470 RESID 3 (I): N 115.340 115.340 116.981 -1.641 RESID 3 (I): HA 4.213 4.213 4.320 -0.107 RESID 3 (I): C 172.450 172.450 173.113 -0.663 RESID 3 (I): CA 59.570 59.570 59.657 -0.087 RESID 3 (I): CB 42.210 42.210 42.026 0.184 RESID 3 (I): H 8.320 8.320 8.635 -0.315 RESID 4 (F): N 118.110 118.110 119.561 -1.451 RESID 4 (F): HA 5.630 5.630 5.461 0.169 RESID 4 (F): C 175.320 175.320 175.214 0.106 RESID 4 (F): CA 55.210 55.210 55.831 -0.621 RESID 4 (F): CB 41.480 41.480 42.350 -0.870 RESID 4 (F): H 8.610 8.610 8.683 -0.073 RESID 5 (V): N 121.000 121.000 120.657 0.343 RESID 5 (V): HA 4.725 4.725 4.955 -0.230 RESID 5 (V): C 174.870 174.870 174.608 0.262 RESID 5 (V): CA 60.620 60.620 61.025 -0.405 RESID 5 (V): CB 34.230 34.230 35.148 -0.918 RESID 5 (V): H 9.300 9.300 9.333 -0.033 RESID 6 (K): N 127.520 127.520 128.486 -0.966 RESID 6 (K): HA 5.367 5.367 5.209 0.158 RESID 6 (K): C 177.140 177.140 175.913 1.227 RESID 6 (K): CA 54.520 54.520 54.446 0.074 RESID 6 (K): CB 35.050 35.050 36.077 -1.027 RESID 6 (K): H 8.820 8.820 9.284 -0.464 RESID 7 (T): N 115.400 115.400 115.958 -0.558 RESID 7 (T): HA 4.970 4.970 5.030 -0.060 RESID 7 (T): C 176.910 176.910 176.232 0.678 RESID 7 (T): CA 60.470 60.470 60.432 0.038 RESID 7 (T): CB 70.630 70.630 71.017 -0.387 RESID 7 (T): H 8.730 8.730 8.884 -0.154 RESID 8 (L): N 121.330 121.330 122.559 -1.229 RESID 8 (L): HA 4.310 4.310 4.388 -0.078 RESID 8 (L): C 178.800 178.800 177.335 1.465 RESID 8 (L): CA 57.580 57.580 56.697 0.883 RESID 8 (L): CB 41.970 41.970 42.369 -0.399 RESID 8 (L): H 9.100 9.100 8.633 0.467 RESID 9 (T): N 105.590 105.590 110.280 -4.690 RESID 9 (T): HA 4.428 4.428 4.394 0.034 RESID 9 (T): C 175.520 175.520 175.357 0.163 RESID 9 (T): CA 61.400 61.400 61.532 -0.132 RESID 9 (T): CB 69.140 69.140 69.415 -0.275 RESID 9 (T): H 7.630 7.630 7.612 0.018 RESID 10 (G): N 108.890 108.890 110.769 -1.879 RESID 10 (G): C 174.070 174.070 174.053 0.017 RESID 10 (G): CA 45.460 45.460 44.992 0.468 RESID 10 (G): H 7.810 7.810 7.690 0.120 RESID 11 (K): N 121.600 121.600 121.858 -0.258 RESID 11 (K): HA 4.361 4.361 4.568 -0.207 RESID 11 (K): C 175.940 175.940 175.577 0.363 RESID 11 (K): CA 56.280 56.280 55.414 0.866 RESID 11 (K): CB 33.200 33.200 33.978 -0.778 RESID 11 (K): H 7.280 7.280 8.069 -0.789 RESID 12 (T): N 120.440 120.440 117.851 2.589 RESID 12 (T): HA 5.046 5.046 4.985 0.061 RESID 12 (T): C 174.320 174.320 173.858 0.462 RESID 12 (T): CA 62.390 62.390 61.447 0.943 RESID 12 (T): CB 69.910 69.910 70.441 -0.531 RESID 12 (T): H 8.650 8.650 8.439 0.211 RESID 13 (I): N 127.110 127.110 128.100 -0.990 RESID 13 (I): HA 4.544 4.544 4.477 0.067 RESID 13 (I): C 175.220 175.220 174.901 0.319 RESID 13 (I): CA 59.980 59.980 60.496 -0.516 RESID 13 (I): CB 40.950 40.950 40.930 0.020 RESID 13 (I): H 9.450 9.450 9.324 0.126 RESID 14 (T): N 121.520 121.520 123.533 -2.013 RESID 14 (T): HA 4.964 4.964 4.842 0.122 RESID 14 (T): C 173.790 173.790 173.759 0.031 RESID 14 (T): CA 61.940 61.940 62.228 -0.288 RESID 14 (T): CB 69.650 69.650 69.802 -0.152 RESID 14 (T): H 8.710 8.710 8.544 0.166 RESID 15 (L): N 124.800 124.800 127.232 -2.432 RESID 15 (L): HA 4.780 4.780 4.724 0.056 RESID 15 (L): C 174.670 174.670 175.441 -0.771 RESID 15 (L): CA 52.830 52.830 53.778 -0.948 RESID 15 (L): CB 47.070 47.070 44.123 2.947 RESID 15 (L): H 8.710 8.710 9.151 -0.441 RESID 16 (E): N 122.160 122.160 123.564 -1.404 RESID 16 (E): HA 4.917 4.917 4.981 -0.064 RESID 16 (E): C 175.860 175.860 175.614 0.246 RESID 16 (E): CA 54.820 54.820 55.688 -0.868 RESID 16 (E): CB 29.450 29.450 30.922 -1.472 RESID 16 (E): H 8.140 8.140 8.722 -0.582 RESID 17 (V): N 117.210 117.210 119.195 -1.985 RESID 17 (V): HA 4.714 4.714 4.937 -0.223 RESID 17 (V): C 174.160 174.160 175.045 -0.885 RESID 17 (V): CA 58.430 58.430 58.816 -0.386 RESID 17 (V): CB 36.400 36.400 35.164 1.236 RESID 17 (V): H 8.900 8.900 8.568 0.332 RESID 18 (E): N 118.990 118.990 121.534 -2.544 RESID 18 (E): HA 5.079 5.079 4.806 0.273 RESID 18 (E): C 176.160 176.160 175.610 0.550 RESID 18 (E): CA 52.720 52.720 52.563 0.157 RESID 18 (E): CB 30.310 30.310 29.866 0.444 RESID 18 (E): H 8.640 8.640 9.049 -0.409 RESID 19 (P): HA 4.141 4.141 4.404 -0.263 RESID 19 (P): C 175.310 175.310 177.750 -2.440 RESID 19 (P): CA 65.470 65.470 65.052 0.418 RESID 19 (P): CB 31.950 31.950 31.936 0.014 RESID 20 (S): N 103.400 103.400 112.587 -9.187 RESID 20 (S): HA 4.370 4.370 4.264 0.106 RESID 20 (S): C 174.660 174.660 174.780 -0.120 RESID 20 (S): CA 57.400 57.400 59.267 -1.867 RESID 20 (S): CB 63.370 63.370 62.884 0.486 RESID 20 (S): H 7.040 7.040 8.094 -1.054 RESID 21 (D): N 123.480 123.480 124.682 -1.202 RESID 21 (D): HA 4.695 4.695 4.831 -0.136 RESID 21 (D): C 176.360 176.360 175.772 0.588 RESID 21 (D): CA 55.700 55.700 54.767 0.934 RESID 21 (D): CB 40.800 40.800 41.867 -1.067 RESID 21 (D): H 8.030 8.030 7.749 0.281 RESID 22 (T): N 108.800 108.800 112.857 -4.057 RESID 22 (T): HA 4.920 4.920 4.709 0.211 RESID 22 (T): C 176.750 176.750 176.238 0.512 RESID 22 (T): CA 59.690 59.690 61.271 -1.581 RESID 22 (T): CB 71.200 71.200 70.386 0.814 RESID 22 (T): H 7.900 7.900 8.259 -0.359 RESID 23 (I): N 121.190 121.190 122.320 -1.130 RESID 23 (I): HA 3.657 3.657 3.744 -0.087 RESID 23 (I): C 179.040 179.040 177.713 1.327 RESID 23 (I): CA 62.260 62.260 63.065 -0.805 RESID 23 (I): CB 34.350 34.350 36.434 -2.084 RESID 23 (I): H 8.560 8.560 8.707 -0.147 RESID 24 (E): N 120.830 120.830 120.597 0.233 RESID 24 (E): HA 3.917 3.917 3.868 0.049 RESID 24 (E): C 178.640 178.640 178.526 0.114 RESID 24 (E): CA 60.220 60.220 60.021 0.199 RESID 24 (E): CB 28.280 28.280 29.384 -1.104 RESID 24 (E): H 9.760 9.760 8.311 1.449 RESID 25 (N): N 120.570 120.570 116.736 3.834 RESID 25 (N): HA 4.525 4.525 4.573 -0.048 RESID 25 (N): C 178.380 178.380 177.990 0.390 RESID 25 (N): CA 56.060 56.060 55.649 0.411 RESID 25 (N): CB 38.450 38.450 38.504 -0.054 RESID 25 (N): H 7.920 7.920 7.642 0.278 RESID 26 (V): N 121.710 121.710 120.923 0.787 RESID 26 (V): HA 3.397 3.397 3.650 -0.253 RESID 26 (V): C 177.950 177.950 177.459 0.491 RESID 26 (V): CA 67.660 67.660 66.135 1.525 RESID 26 (V): CB 30.840 30.840 31.673 -0.833 RESID 26 (V): H 8.070 8.070 7.811 0.259 RESID 27 (K): N 118.860 118.860 120.799 -1.939 RESID 27 (K): HA 4.580 4.580 4.165 0.415 RESID 27 (K): C 180.550 180.550 179.031 1.519 RESID 27 (K): CA 59.250 59.250 59.730 -0.480 RESID 27 (K): CB 33.730 33.730 32.157 1.573 RESID 27 (K): H 8.560 8.560 8.208 0.352 RESID 28 (A): N 123.440 123.440 121.659 1.781 RESID 28 (A): HA 4.160 4.160 4.127 0.033 RESID 28 (A): C 180.300 180.300 179.303 0.997 RESID 28 (A): CA 55.370 55.370 55.035 0.335 RESID 28 (A): CB 17.710 17.710 18.352 -0.642 RESID 28 (A): H 8.060 8.060 8.168 -0.108 RESID 29 (K): N 119.940 119.940 119.235 0.705 RESID 29 (K): HA 4.207 4.207 4.073 0.134 RESID 29 (K): C 180.320 180.320 179.048 1.272 RESID 29 (K): CA 59.650 59.650 59.177 0.473 RESID 29 (K): CB 33.290 33.290 32.427 0.863 RESID 29 (K): H 7.850 7.850 7.357 0.493 RESID 30 (I): N 121.080 121.080 120.000 1.080 RESID 30 (I): HA 3.507 3.507 3.716 -0.209 RESID 30 (I): C 178.310 178.310 177.319 0.991 RESID 30 (I): CA 66.150 66.150 64.643 1.507 RESID 30 (I): CB 36.800 36.800 37.929 -1.129 RESID 30 (I): H 8.280 8.280 8.147 0.133 RESID 31 (Q): N 123.490 123.490 120.864 2.626 RESID 31 (Q): HA 3.829 3.829 4.073 -0.244 RESID 31 (Q): C 178.890 178.890 178.512 0.378 RESID 31 (Q): CA 60.000 60.000 59.111 0.889 RESID 31 (Q): CB 27.720 27.720 28.564 -0.844 RESID 31 (Q): H 8.580 8.580 8.472 0.108 RESID 32 (D): N 119.360 119.360 118.894 0.466 RESID 32 (D): HA 4.354 4.354 4.451 -0.097 RESID 32 (D): C 177.250 177.250 177.790 -0.540 RESID 32 (D): CA 57.190 57.190 56.622 0.568 RESID 32 (D): CB 40.580 40.580 40.850 -0.270 RESID 32 (D): H 8.010 8.010 8.038 -0.028 RESID 33 (K): N 115.130 115.130 117.981 -2.851 RESID 33 (K): HA 4.337 4.337 4.360 -0.023 RESID 33 (K): C 177.870 177.870 177.960 -0.090 RESID 33 (K): CA 58.050 58.050 58.010 0.040 RESID 33 (K): CB 34.170 34.170 33.474 0.696 RESID 33 (K): H 7.430 7.430 7.459 -0.029 RESID 34 (E): N 113.870 113.870 114.560 -0.690 RESID 34 (E): HA 4.625 4.625 4.511 0.114 RESID 34 (E): C 177.840 177.840 177.511 0.329 RESID 34 (E): CA 55.170 55.170 55.956 -0.786 RESID 34 (E): CB 32.660 32.660 31.630 1.030 RESID 34 (E): H 8.740 8.740 8.335 0.405 RESID 35 (G): N 108.650 108.650 108.140 0.510 RESID 35 (G): C 173.960 173.960 174.333 -0.373 RESID 35 (G): CA 46.080 46.080 45.352 0.728 RESID 35 (G): H 8.530 8.530 8.015 0.515 RESID 36 (I): N 119.880 119.880 117.516 2.364 RESID 36 (I): HA 4.445 4.445 4.610 -0.165 RESID 36 (I): C 173.590 173.590 173.595 -0.005 RESID 36 (I): CA 57.750 57.750 57.779 -0.028 RESID 36 (I): CB 40.580 40.580 38.684 1.896 RESID 36 (I): H 6.150 6.150 7.632 -1.482 RESID 37 (P): HA 4.634 4.634 4.547 0.087 RESID 37 (P): C 176.940 176.940 176.039 0.901 RESID 37 (P): CA 61.660 61.660 62.195 -0.535 RESID 37 (P): CB 31.850 31.850 30.875 0.975 RESID 38 (P): HA 4.117 4.117 4.098 0.019 RESID 38 (P): C 178.320 178.320 178.742 -0.422 RESID 38 (P): CA 66.260 66.260 66.083 0.177 RESID 38 (P): CB 32.890 32.890 31.853 1.037 RESID 39 (D): N 113.380 113.380 114.394 -1.014 RESID 39 (D): HA 4.430 4.430 4.365 0.065 RESID 39 (D): C 177.090 177.090 177.070 0.020 RESID 39 (D): CA 55.640 55.640 56.339 -0.699 RESID 39 (D): CB 39.540 39.540 40.506 -0.966 RESID 39 (D): H 8.550 8.550 8.478 0.072 RESID 40 (Q): N 116.780 116.780 115.311 1.469 RESID 40 (Q): HA 4.464 4.464 4.345 0.119 RESID 40 (Q): C 175.380 175.380 175.640 -0.260 RESID 40 (Q): CA 55.640 55.640 55.639 0.001 RESID 40 (Q): CB 30.140 30.140 29.538 0.602 RESID 40 (Q): H 7.820 7.820 7.713 0.107 RESID 41 (Q): N 117.720 117.720 119.259 -1.539 RESID 41 (Q): HA 4.244 4.244 4.359 -0.115 RESID 41 (Q): C 176.300 176.300 175.483 0.817 RESID 41 (Q): CA 56.470 56.470 55.909 0.561 RESID 41 (Q): CB 31.650 31.650 29.232 2.418 RESID 41 (Q): H 7.480 7.480 7.340 0.141 RESID 42 (R): N 122.680 122.680 124.889 -2.209 RESID 42 (R): HA 4.500 4.500 4.558 -0.058 RESID 42 (R): C 174.050 174.050 174.190 -0.140 RESID 42 (R): CA 55.050 55.050 54.846 0.204 RESID 42 (R): CB 31.750 31.750 32.101 -0.351 RESID 42 (R): H 8.530 8.530 8.204 0.326 RESID 43 (L): N 124.040 124.040 127.188 -3.148 RESID 43 (L): C 175.290 175.290 174.854 0.436 RESID 43 (L): CA 52.980 52.980 54.086 -1.106 RESID 43 (L): CB 45.790 45.790 45.114 0.676 RESID 43 (L): H 8.820 8.820 8.803 0.017 RESID 44 (I): N 121.920 121.920 127.152 -5.232 RESID 44 (I): HA 4.992 4.992 5.044 -0.052 RESID 44 (I): C 176.060 176.060 173.983 2.077 RESID 44 (I): CA 58.980 58.980 60.334 -1.354 RESID 44 (I): CB 41.420 41.420 40.470 0.950 RESID 44 (I): H 9.030 9.030 8.909 0.121 RESID 45 (F): N 125.390 125.390 128.000 -2.610 RESID 45 (F): HA 5.045 5.045 5.023 0.022 RESID 45 (F): C 174.470 174.470 174.457 0.013 RESID 45 (F): CA 57.020 57.020 56.145 0.875 RESID 45 (F): CB 43.760 43.760 43.276 0.484 RESID 45 (F): H 8.830 8.830 8.900 -0.070 RESID 46 (A): N 132.200 132.200 129.750 2.450 RESID 46 (A): HA 3.690 3.690 3.627 0.063 RESID 46 (A): C 177.290 177.290 177.761 -0.471 RESID 46 (A): CA 52.540 52.540 52.315 0.226 RESID 46 (A): CB 16.570 16.570 16.373 0.197 RESID 46 (A): H 8.810 8.810 8.623 0.187 RESID 47 (G): N 102.340 102.340 106.387 -4.047 RESID 47 (G): C 173.810 173.810 174.027 -0.217 RESID 47 (G): CA 45.350 45.350 44.912 0.438 RESID 47 (G): H 8.130 8.130 8.641 -0.511 RESID 48 (K): N 121.570 121.570 121.292 0.278 RESID 48 (K): HA 4.622 4.622 4.644 -0.022 RESID 48 (K): C 174.700 174.700 175.163 -0.463 RESID 48 (K): CA 54.550 54.550 54.718 -0.168 RESID 48 (K): CB 34.530 34.530 34.508 0.022 RESID 48 (K): H 7.980 7.980 7.778 0.202 RESID 49 (Q): N 122.410 122.410 124.201 -1.791 RESID 49 (Q): HA 4.560 4.560 4.514 0.046 RESID 49 (Q): C 175.670 175.670 175.915 -0.245 RESID 49 (Q): CA 55.740 55.740 56.497 -0.757 RESID 49 (Q): CB 29.000 29.000 29.393 -0.393 RESID 49 (Q): H 8.600 8.600 8.485 0.115 RESID 50 (L): N 125.520 125.520 126.524 -1.004 RESID 50 (L): HA 4.090 4.090 4.118 -0.028 RESID 50 (L): C 176.660 176.660 175.787 0.873 RESID 50 (L): CA 54.240 54.240 53.757 0.483 RESID 50 (L): CB 41.570 41.570 42.590 -1.020 RESID 50 (L): H 8.530 8.530 8.742 -0.212 RESID 51 (E): N 122.940 122.940 120.730 2.210 RESID 51 (E): HA 4.488 4.488 4.506 -0.018 RESID 51 (E): C 175.870 175.870 177.087 -1.217 RESID 51 (E): CA 55.960 55.960 54.723 1.237 RESID 51 (E): CB 31.570 31.570 32.690 -1.120 RESID 51 (E): H 8.400 8.400 7.768 0.632 RESID 52 (D): N 120.030 120.030 127.532 -7.502 RESID 52 (D): HA 4.359 4.359 4.332 0.027 RESID 52 (D): C 177.330 177.330 177.555 -0.225 RESID 52 (D): CA 56.960 56.960 58.210 -1.250 RESID 52 (D): CB 40.850 40.850 40.741 0.109 RESID 52 (D): H 8.160 8.160 8.791 -0.631 RESID 53 (G): N 106.660 106.660 106.027 0.633 RESID 53 (G): C 174.870 174.870 173.965 0.905 RESID 53 (G): CA 45.170 45.170 44.796 0.374 RESID 53 (G): H 9.390 9.390 8.687 0.703 RESID 54 (R): N 119.050 119.050 120.742 -1.692 RESID 54 (R): HA 4.695 4.695 4.649 0.046 RESID 54 (R): C 175.350 175.350 175.700 -0.350 RESID 54 (R): CA 54.390 54.390 54.246 0.144 RESID 54 (R): CB 32.650 32.650 33.166 -0.516 RESID 54 (R): H 7.460 7.460 7.515 -0.055 RESID 55 (T): N 108.400 108.400 112.397 -3.997 RESID 55 (T): HA 5.240 5.240 4.879 0.361 RESID 55 (T): C 176.560 176.560 176.261 0.299 RESID 55 (T): CA 59.690 59.690 60.647 -0.957 RESID 55 (T): CB 72.260 72.260 70.730 1.530 RESID 55 (T): H 8.730 8.730 9.054 -0.324 RESID 56 (L): N 117.920 117.920 121.911 -3.991 RESID 56 (L): HA 4.060 4.060 4.001 0.059 RESID 56 (L): C 180.810 180.810 179.047 1.763 RESID 56 (L): CA 58.710 58.710 58.467 0.243 RESID 56 (L): CB 40.370 40.370 41.435 -1.065 RESID 56 (L): H 8.140 8.140 8.932 -0.792 RESID 57 (S): N 113.330 113.330 113.863 -0.533 RESID 57 (S): HA 4.370 4.370 4.162 0.208 RESID 57 (S): C 178.310 178.310 176.066 2.244 RESID 57 (S): CA 61.080 61.080 61.754 -0.674 RESID 57 (S): CB 62.530 62.530 62.734 -0.204 RESID 57 (S): H 8.470 8.470 8.063 0.407 RESID 58 (D): N 124.190 124.190 121.143 3.047 RESID 58 (D): HA 4.296 4.296 4.347 -0.051 RESID 58 (D): C 177.400 177.400 177.090 0.310 RESID 58 (D): CA 57.180 57.180 56.533 0.647 RESID 58 (D): CB 40.100 40.100 40.518 -0.418 RESID 58 (D): H 7.930 7.930 7.620 0.310 RESID 59 (Y): N 115.510 115.510 116.293 -0.783 RESID 59 (Y): HA 4.670 4.670 4.650 0.020 RESID 59 (Y): C 174.700 174.700 174.992 -0.292 RESID 59 (Y): CA 58.250 58.250 56.294 1.956 RESID 59 (Y): CB 40.070 40.070 38.217 1.853 RESID 59 (Y): H 7.250 7.250 7.387 -0.137 RESID 60 (N): N 115.900 115.900 117.635 -1.735 RESID 60 (N): HA 4.355 4.355 4.436 -0.081 RESID 60 (N): C 174.340 174.340 174.607 -0.267 RESID 60 (N): CA 54.120 54.120 54.300 -0.180 RESID 60 (N): CB 37.410 37.410 37.736 -0.326 RESID 60 (N): H 8.150 8.150 7.438 0.712 RESID 61 (I): N 118.600 118.600 119.755 -1.155 RESID 61 (I): HA 3.393 3.393 3.744 -0.351 RESID 61 (I): C 174.610 174.610 175.425 -0.815 RESID 61 (I): CA 62.420 62.420 60.958 1.462 RESID 61 (I): CB 36.740 36.740 36.285 0.455 RESID 61 (I): H 7.250 7.250 7.732 -0.482 RESID 62 (Q): N 124.740 124.740 123.456 1.284 RESID 62 (Q): HA 4.506 4.506 4.646 -0.140 RESID 62 (Q): C 175.970 175.970 175.982 -0.012 RESID 62 (Q): CA 53.660 53.660 53.221 0.439 RESID 62 (Q): CB 31.650 31.650 32.018 -0.368 RESID 62 (Q): H 7.610 7.610 8.233 -0.623 RESID 63 (K): N 120.300 120.300 121.102 -0.802 RESID 63 (K): HA 4.001 4.001 4.103 -0.102 RESID 63 (K): C 175.810 175.810 177.076 -1.266 RESID 63 (K): CA 57.790 57.790 57.256 0.534 RESID 63 (K): CB 32.650 32.650 31.950 0.700 RESID 63 (K): H 8.490 8.490 8.601 -0.111 RESID 64 (E): N 113.950 113.950 119.288 -5.338 RESID 64 (E): HA 3.465 3.465 3.725 -0.260 RESID 64 (E): C 175.250 175.250 175.901 -0.651 RESID 64 (E): CA 57.890 57.890 57.948 -0.058 RESID 64 (E): CB 25.900 25.900 28.692 -2.792 RESID 64 (E): H 9.280 9.280 8.967 0.313 RESID 65 (S): N 114.730 114.730 115.090 -0.360 RESID 65 (S): HA 4.640 4.640 4.437 0.203 RESID 65 (S): C 172.160 172.160 173.451 -1.291 RESID 65 (S): CA 60.890 60.890 59.353 1.536 RESID 65 (S): CB 64.910 64.910 64.207 0.703 RESID 65 (S): H 7.670 7.670 7.307 0.363 RESID 66 (T): N 117.110 117.110 119.895 -2.785 RESID 66 (T): HA 5.270 5.270 5.199 0.071 RESID 66 (T): C 173.950 173.950 174.462 -0.512 RESID 66 (T): CA 62.340 62.340 61.704 0.636 RESID 66 (T): CB 70.080 70.080 70.436 -0.356 RESID 66 (T): H 8.730 8.730 8.516 0.214 RESID 67 (L): N 127.110 127.110 127.234 -0.124 RESID 67 (L): HA 5.060 5.060 4.821 0.239 RESID 67 (L): C 175.770 175.770 175.570 0.200 RESID 67 (L): CA 53.900 53.900 54.170 -0.270 RESID 67 (L): CB 44.260 44.260 44.048 0.212 RESID 67 (L): H 9.410 9.410 8.930 0.480 RESID 68 (H): N 118.380 118.380 120.421 -2.041 RESID 68 (H): HA 5.240 5.240 5.282 -0.042 RESID 68 (H): C 173.150 173.150 173.561 -0.411 RESID 68 (H): CA 55.000 55.000 54.318 0.682 RESID 68 (H): CB 30.530 30.530 32.172 -1.643 RESID 68 (H): H 9.230 9.230 8.795 0.435 RESID 69 (L): N 124.460 124.460 129.953 -5.493 RESID 69 (L): HA 5.190 5.190 5.197 -0.007 RESID 69 (L): C 175.270 175.270 174.056 1.214 RESID 69 (L): CA 53.890 53.890 53.152 0.738 RESID 69 (L): CB 44.380 44.380 45.245 -0.865 RESID 69 (L): H 8.340 8.340 8.870 -0.530 RESID 70 (V): N 126.940 126.940 121.926 5.014 RESID 70 (V): HA 4.350 4.350 4.529 -0.179 RESID 70 (V): C 174.000 174.000 173.853 0.147 RESID 70 (V): CA 60.800 60.800 59.753 1.047 RESID 70 (V): CB 34.910 34.910 35.121 -0.211 RESID 70 (V): H 9.200 9.200 8.677 0.523 RESID 71 (L): N 123.130 123.130 122.156 0.974 RESID 71 (L): HA 5.060 5.060 5.309 -0.249 RESID 71 (L): C 177.830 177.830 177.151 0.679 RESID 71 (L): CA 53.940 53.940 53.033 0.907 RESID 71 (L): CB 42.850 42.850 43.965 -1.115 RESID 71 (L): H 8.120 8.120 8.248 -0.128 RESID 72 (R): N 123.490 123.490 120.962 2.528 RESID 72 (R): HA 4.301 4.301 4.739 -0.438 RESID 72 (R): C 175.350 175.350 175.119 0.231 RESID 72 (R): CA 55.610 55.610 55.357 0.253 RESID 72 (R): CB 31.350 31.350 32.262 -0.912 RESID 72 (R): H 8.580 8.580 8.138 0.442 N HA C CA CB H RESID 3 (I): -1.641 -0.107 -0.663 -0.087 0.184 -0.315 RESID 4 (F): -1.451 0.169 0.106 -0.621 -0.870 -0.073 RESID 5 (V): 0.343 -0.230 0.262 -0.405 -0.918 -0.033 RESID 6 (K): -0.966 0.158 1.227 0.074 -1.027 -0.464 RESID 7 (T): -0.558 -0.060 0.678 0.038 -0.387 -0.154 RESID 8 (L): -1.229 -0.078 1.465 0.883 -0.399 0.467 RESID 9 (T): -4.690 0.034 0.163 -0.132 -0.275 0.018 RESID 10 (G): -1.879 ----- 0.017 0.468 ----- 0.120 RESID 11 (K): -0.258 -0.207 0.363 0.866 -0.778 -0.789 RESID 12 (T): 2.589 0.061 0.462 0.943 -0.531 0.211 RESID 13 (I): -0.990 0.067 0.319 -0.516 0.020 0.126 RESID 14 (T): -2.013 0.122 0.031 -0.288 -0.152 0.166 RESID 15 (L): -2.432 0.056 -0.771 -0.948 2.947 -0.441 RESID 16 (E): -1.404 -0.064 0.246 -0.868 -1.472 -0.582 RESID 17 (V): -1.985 -0.223 -0.885 -0.386 1.236 0.332 RESID 18 (E): -2.544 0.273 0.550 0.157 0.444 -0.409 RESID 19 (P): ----- -0.263 -2.440 0.418 0.014 ----- RESID 20 (S): -9.187 0.106 -0.120 -1.867 0.486 -1.054 RESID 21 (D): -1.202 -0.136 0.588 0.934 -1.067 0.281 RESID 22 (T): -4.057 0.211 0.512 -1.581 0.814 -0.359 RESID 23 (I): -1.130 -0.087 1.327 -0.805 -2.084 -0.147 RESID 24 (E): 0.233 0.049 0.114 0.199 -1.104 1.449 RESID 25 (N): 3.834 -0.048 0.390 0.411 -0.054 0.278 RESID 26 (V): 0.787 -0.253 0.491 1.525 -0.833 0.259 RESID 27 (K): -1.939 0.415 1.519 -0.480 1.573 0.352 RESID 28 (A): 1.781 0.033 0.997 0.335 -0.642 -0.108 RESID 29 (K): 0.705 0.134 1.272 0.473 0.863 0.493 RESID 30 (I): 1.080 -0.209 0.991 1.507 -1.129 0.133 RESID 31 (Q): 2.626 -0.244 0.378 0.889 -0.844 0.108 RESID 32 (D): 0.466 -0.097 -0.540 0.568 -0.270 -0.028 RESID 33 (K): -2.851 -0.023 -0.090 0.040 0.696 -0.029 RESID 34 (E): -0.690 0.114 0.329 -0.786 1.030 0.405 RESID 35 (G): 0.510 ----- -0.373 0.728 ----- 0.515 RESID 36 (I): 2.364 -0.165 -0.005 -0.028 1.896 -1.482 RESID 37 (P): ----- 0.087 0.901 -0.535 0.975 ----- RESID 38 (P): ----- 0.019 -0.422 0.177 1.037 ----- RESID 39 (D): -1.014 0.065 0.020 -0.699 -0.966 0.072 RESID 40 (Q): 1.469 0.119 -0.260 0.001 0.602 0.107 RESID 41 (Q): -1.539 -0.115 0.817 0.561 2.418 0.141 RESID 42 (R): -2.209 -0.058 -0.140 0.204 -0.351 0.326 RESID 43 (L): -3.148 ----- 0.436 -1.106 0.676 0.017 RESID 44 (I): -5.232 -0.052 2.077 -1.354 0.950 0.121 RESID 45 (F): -2.610 0.022 0.013 0.875 0.484 -0.070 RESID 46 (A): 2.450 0.063 -0.471 0.226 0.197 0.187 RESID 47 (G): -4.047 ----- -0.217 0.438 ----- -0.511 RESID 48 (K): 0.278 -0.022 -0.463 -0.168 0.022 0.202 RESID 49 (Q): -1.791 0.046 -0.245 -0.757 -0.393 0.115 RESID 50 (L): -1.004 -0.028 0.873 0.483 -1.020 -0.212 RESID 51 (E): 2.210 -0.018 -1.217 1.237 -1.120 0.632 RESID 52 (D): -7.502 0.027 -0.225 -1.250 0.109 -0.631 RESID 53 (G): 0.633 ----- 0.905 0.374 ----- 0.703 RESID 54 (R): -1.692 0.046 -0.350 0.144 -0.516 -0.055 RESID 55 (T): -3.997 0.361 0.299 -0.957 1.530 -0.324 RESID 56 (L): -3.991 0.059 1.763 0.243 -1.065 -0.792 RESID 57 (S): -0.533 0.208 2.244 -0.674 -0.204 0.407 RESID 58 (D): 3.047 -0.051 0.310 0.647 -0.418 0.310 RESID 59 (Y): -0.783 0.020 -0.292 1.956 1.853 -0.137 RESID 60 (N): -1.735 -0.081 -0.267 -0.180 -0.326 0.712 RESID 61 (I): -1.155 -0.351 -0.815 1.462 0.455 -0.482 RESID 62 (Q): 1.284 -0.140 -0.012 0.439 -0.368 -0.623 RESID 63 (K): -0.802 -0.102 -1.266 0.534 0.700 -0.111 RESID 64 (E): -5.338 -0.260 -0.651 -0.058 -2.792 0.313 RESID 65 (S): -0.360 0.203 -1.291 1.536 0.703 0.363 RESID 66 (T): -2.785 0.071 -0.512 0.636 -0.356 0.214 RESID 67 (L): -0.124 0.239 0.200 -0.270 0.212 0.480 RESID 68 (H): -2.041 -0.042 -0.411 0.682 -1.643 0.435 RESID 69 (L): -5.493 -0.007 1.214 0.738 -0.865 -0.530 RESID 70 (V): 5.014 -0.179 0.147 1.047 -0.211 0.523 RESID 71 (L): 0.974 -0.249 0.679 0.907 -1.115 -0.128 RESID 72 (R): 2.528 -0.438 0.231 0.253 -0.912 0.442 DATA CS_STAT_INFO N RMS: 2.741 ppm Count: 68 Average Difference: 0.999 +/- 2.571 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 74 Average Difference: -0.008 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 0.827 ppm Count: 71 Average Difference: -0.190 +/- 0.810 ppm DATA CS_STAT_INFO CA RMS: 0.789 ppm Count: 71 Average Difference: -0.135 +/- 0.783 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 67 Average Difference: 0.065 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 68 Average Difference: -0.028 +/- 0.463 ppm ############################################################################ For conformer 269: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.697 3.523 RESID 2 (Q): HA 5.249 5.249 5.466 -0.217 RESID 2 (Q): C 175.920 175.920 176.195 -0.275 RESID 2 (Q): CA 55.080 55.080 54.828 0.252 RESID 2 (Q): CB 30.760 30.760 29.594 1.166 RESID 2 (Q): H 8.900 8.900 8.374 0.526 RESID 3 (I): N 115.340 115.340 118.620 -3.280 RESID 3 (I): HA 4.213 4.213 4.788 -0.575 RESID 3 (I): C 172.450 172.450 173.990 -1.540 RESID 3 (I): CA 59.570 59.570 59.503 0.067 RESID 3 (I): CB 42.210 42.210 41.173 1.037 RESID 3 (I): H 8.320 8.320 8.323 -0.003 RESID 4 (F): N 118.110 118.110 120.083 -1.973 RESID 4 (F): HA 5.630 5.630 5.547 0.083 RESID 4 (F): C 175.320 175.320 175.107 0.213 RESID 4 (F): CA 55.210 55.210 56.341 -1.131 RESID 4 (F): CB 41.480 41.480 42.789 -1.309 RESID 4 (F): H 8.610 8.610 8.425 0.185 RESID 5 (V): N 121.000 121.000 122.239 -1.239 RESID 5 (V): HA 4.725 4.725 4.744 -0.019 RESID 5 (V): C 174.870 174.870 174.433 0.437 RESID 5 (V): CA 60.620 60.620 60.993 -0.373 RESID 5 (V): CB 34.230 34.230 34.986 -0.756 RESID 5 (V): H 9.300 9.300 9.224 0.076 RESID 6 (K): N 127.520 127.520 128.150 -0.630 RESID 6 (K): HA 5.367 5.367 5.017 0.350 RESID 6 (K): C 177.140 177.140 175.823 1.317 RESID 6 (K): CA 54.520 54.520 55.102 -0.582 RESID 6 (K): CB 35.050 35.050 35.013 0.037 RESID 6 (K): H 8.820 8.820 9.195 -0.375 RESID 7 (T): N 115.400 115.400 120.766 -5.366 RESID 7 (T): HA 4.970 4.970 4.577 0.393 RESID 7 (T): C 176.910 176.910 175.236 1.674 RESID 7 (T): CA 60.470 60.470 61.669 -1.200 RESID 7 (T): CB 70.630 70.630 70.267 0.363 RESID 7 (T): H 8.730 8.730 8.777 -0.047 RESID 8 (L): N 121.330 121.330 124.775 -3.445 RESID 8 (L): HA 4.310 4.310 4.204 0.106 RESID 8 (L): C 178.800 178.800 177.047 1.753 RESID 8 (L): CA 57.580 57.580 57.327 0.253 RESID 8 (L): CB 41.970 41.970 42.166 -0.196 RESID 8 (L): H 9.100 9.100 9.116 -0.016 RESID 9 (T): N 105.590 105.590 108.176 -2.586 RESID 9 (T): HA 4.428 4.428 4.276 0.152 RESID 9 (T): C 175.520 175.520 175.606 -0.086 RESID 9 (T): CA 61.400 61.400 61.888 -0.488 RESID 9 (T): CB 69.140 69.140 68.810 0.330 RESID 9 (T): H 7.630 7.630 7.570 0.060 RESID 10 (G): N 108.890 108.890 111.114 -2.224 RESID 10 (G): C 174.070 174.070 173.865 0.205 RESID 10 (G): CA 45.460 45.460 44.837 0.623 RESID 10 (G): H 7.810 7.810 8.179 -0.369 RESID 11 (K): N 121.600 121.600 122.714 -1.114 RESID 11 (K): HA 4.361 4.361 4.370 -0.009 RESID 11 (K): C 175.940 175.940 175.279 0.661 RESID 11 (K): CA 56.280 56.280 56.815 -0.535 RESID 11 (K): CB 33.200 33.200 33.419 -0.219 RESID 11 (K): H 7.280 7.280 7.847 -0.567 RESID 12 (T): N 120.440 120.440 114.517 5.923 RESID 12 (T): HA 5.046 5.046 5.466 -0.420 RESID 12 (T): C 174.320 174.320 174.107 0.213 RESID 12 (T): CA 62.390 62.390 59.944 2.446 RESID 12 (T): CB 69.910 69.910 71.268 -1.358 RESID 12 (T): H 8.650 8.650 8.196 0.454 RESID 13 (I): N 127.110 127.110 123.907 3.203 RESID 13 (I): HA 4.544 4.544 4.380 0.164 RESID 13 (I): C 175.220 175.220 174.569 0.651 RESID 13 (I): CA 59.980 59.980 59.522 0.458 RESID 13 (I): CB 40.950 40.950 40.379 0.571 RESID 13 (I): H 9.450 9.450 9.128 0.322 RESID 14 (T): N 121.520 121.520 121.238 0.282 RESID 14 (T): HA 4.964 4.964 4.933 0.031 RESID 14 (T): C 173.790 173.790 173.652 0.138 RESID 14 (T): CA 61.940 61.940 61.063 0.877 RESID 14 (T): CB 69.650 69.650 70.113 -0.463 RESID 14 (T): H 8.710 8.710 8.235 0.475 RESID 15 (L): N 124.800 124.800 125.079 -0.279 RESID 15 (L): HA 4.780 4.780 4.777 0.003 RESID 15 (L): C 174.670 174.670 174.881 -0.211 RESID 15 (L): CA 52.830 52.830 53.227 -0.397 RESID 15 (L): CB 47.070 47.070 46.422 0.648 RESID 15 (L): H 8.710 8.710 8.387 0.323 RESID 16 (E): N 122.160 122.160 121.277 0.883 RESID 16 (E): HA 4.917 4.917 5.382 -0.465 RESID 16 (E): C 175.860 175.860 175.357 0.503 RESID 16 (E): CA 54.820 54.820 55.051 -0.231 RESID 16 (E): CB 29.450 29.450 31.474 -2.024 RESID 16 (E): H 8.140 8.140 8.456 -0.316 RESID 17 (V): N 117.210 117.210 119.752 -2.542 RESID 17 (V): HA 4.714 4.714 4.957 -0.243 RESID 17 (V): C 174.160 174.160 174.672 -0.512 RESID 17 (V): CA 58.430 58.430 59.117 -0.687 RESID 17 (V): CB 36.400 36.400 35.583 0.817 RESID 17 (V): H 8.900 8.900 8.856 0.044 RESID 18 (E): N 118.990 118.990 121.383 -2.393 RESID 18 (E): HA 5.079 5.079 4.837 0.242 RESID 18 (E): C 176.160 176.160 175.921 0.239 RESID 18 (E): CA 52.720 52.720 52.818 -0.098 RESID 18 (E): CB 30.310 30.310 30.152 0.158 RESID 18 (E): H 8.640 8.640 8.997 -0.357 RESID 19 (P): HA 4.141 4.141 4.166 -0.025 RESID 19 (P): C 175.310 175.310 177.637 -2.327 RESID 19 (P): CA 65.470 65.470 65.734 -0.264 RESID 19 (P): CB 31.950 31.950 31.876 0.074 RESID 20 (S): N 103.400 103.400 109.530 -6.130 RESID 20 (S): HA 4.370 4.370 4.307 0.063 RESID 20 (S): C 174.660 174.660 174.722 -0.062 RESID 20 (S): CA 57.400 57.400 58.358 -0.958 RESID 20 (S): CB 63.370 63.370 62.840 0.530 RESID 20 (S): H 7.040 7.040 8.389 -1.349 RESID 21 (D): N 123.480 123.480 124.127 -0.647 RESID 21 (D): HA 4.695 4.695 4.645 0.050 RESID 21 (D): C 176.360 176.360 176.392 -0.032 RESID 21 (D): CA 55.700 55.700 55.077 0.623 RESID 21 (D): CB 40.800 40.800 41.577 -0.777 RESID 21 (D): H 8.030 8.030 7.546 0.484 RESID 22 (T): N 108.800 108.800 112.618 -3.818 RESID 22 (T): HA 4.920 4.920 4.712 0.208 RESID 22 (T): C 176.750 176.750 175.773 0.977 RESID 22 (T): CA 59.690 59.690 61.599 -1.909 RESID 22 (T): CB 71.200 71.200 70.604 0.596 RESID 22 (T): H 7.900 7.900 8.076 -0.176 RESID 23 (I): N 121.190 121.190 122.050 -0.860 RESID 23 (I): HA 3.657 3.657 3.912 -0.255 RESID 23 (I): C 179.040 179.040 177.772 1.268 RESID 23 (I): CA 62.260 62.260 61.434 0.826 RESID 23 (I): CB 34.350 34.350 36.751 -2.401 RESID 23 (I): H 8.560 8.560 8.518 0.042 RESID 24 (E): N 120.830 120.830 120.539 0.291 RESID 24 (E): HA 3.917 3.917 3.850 0.067 RESID 24 (E): C 178.640 178.640 178.942 -0.302 RESID 24 (E): CA 60.220 60.220 60.225 -0.005 RESID 24 (E): CB 28.280 28.280 28.840 -0.560 RESID 24 (E): H 9.760 9.760 8.358 1.402 RESID 25 (N): N 120.570 120.570 117.604 2.966 RESID 25 (N): HA 4.525 4.525 4.494 0.031 RESID 25 (N): C 178.380 178.380 177.604 0.776 RESID 25 (N): CA 56.060 56.060 56.002 0.058 RESID 25 (N): CB 38.450 38.450 38.486 -0.036 RESID 25 (N): H 7.920 7.920 7.767 0.153 RESID 26 (V): N 121.710 121.710 120.059 1.651 RESID 26 (V): HA 3.397 3.397 3.648 -0.251 RESID 26 (V): C 177.950 177.950 177.306 0.644 RESID 26 (V): CA 67.660 67.660 66.329 1.331 RESID 26 (V): CB 30.840 30.840 31.722 -0.882 RESID 26 (V): H 8.070 8.070 7.176 0.894 RESID 27 (K): N 118.860 118.860 120.062 -1.202 RESID 27 (K): HA 4.580 4.580 4.282 0.298 RESID 27 (K): C 180.550 180.550 179.016 1.534 RESID 27 (K): CA 59.250 59.250 59.246 0.004 RESID 27 (K): CB 33.730 33.730 32.183 1.547 RESID 27 (K): H 8.560 8.560 8.222 0.338 RESID 28 (A): N 123.440 123.440 122.700 0.740 RESID 28 (A): HA 4.160 4.160 4.186 -0.026 RESID 28 (A): C 180.300 180.300 178.790 1.510 RESID 28 (A): CA 55.370 55.370 54.634 0.736 RESID 28 (A): CB 17.710 17.710 18.493 -0.783 RESID 28 (A): H 8.060 8.060 8.241 -0.181 RESID 29 (K): N 119.940 119.940 119.648 0.292 RESID 29 (K): HA 4.207 4.207 4.090 0.117 RESID 29 (K): C 180.320 180.320 179.146 1.174 RESID 29 (K): CA 59.650 59.650 59.008 0.643 RESID 29 (K): CB 33.290 33.290 32.505 0.785 RESID 29 (K): H 7.850 7.850 7.446 0.404 RESID 30 (I): N 121.080 121.080 119.831 1.249 RESID 30 (I): HA 3.507 3.507 3.627 -0.120 RESID 30 (I): C 178.310 178.310 177.447 0.863 RESID 30 (I): CA 66.150 66.150 64.573 1.577 RESID 30 (I): CB 36.800 36.800 37.840 -1.040 RESID 30 (I): H 8.280 8.280 8.091 0.189 RESID 31 (Q): N 123.490 123.490 119.713 3.777 RESID 31 (Q): HA 3.829 3.829 3.914 -0.085 RESID 31 (Q): C 178.890 178.890 178.614 0.276 RESID 31 (Q): CA 60.000 60.000 59.161 0.839 RESID 31 (Q): CB 27.720 27.720 28.442 -0.722 RESID 31 (Q): H 8.580 8.580 7.839 0.741 RESID 32 (D): N 119.360 119.360 119.485 -0.125 RESID 32 (D): HA 4.354 4.354 4.432 -0.078 RESID 32 (D): C 177.250 177.250 177.793 -0.543 RESID 32 (D): CA 57.190 57.190 56.599 0.591 RESID 32 (D): CB 40.580 40.580 40.747 -0.167 RESID 32 (D): H 8.010 8.010 7.857 0.153 RESID 33 (K): N 115.130 115.130 116.810 -1.680 RESID 33 (K): HA 4.337 4.337 4.366 -0.029 RESID 33 (K): C 177.870 177.870 177.674 0.196 RESID 33 (K): CA 58.050 58.050 57.995 0.055 RESID 33 (K): CB 34.170 34.170 33.630 0.540 RESID 33 (K): H 7.430 7.430 7.684 -0.254 RESID 34 (E): N 113.870 113.870 115.003 -1.133 RESID 34 (E): HA 4.625 4.625 4.481 0.144 RESID 34 (E): C 177.840 177.840 177.135 0.705 RESID 34 (E): CA 55.170 55.170 56.097 -0.927 RESID 34 (E): CB 32.660 32.660 32.110 0.550 RESID 34 (E): H 8.740 8.740 7.987 0.753 RESID 35 (G): N 108.650 108.650 108.962 -0.312 RESID 35 (G): C 173.960 173.960 174.412 -0.452 RESID 35 (G): CA 46.080 46.080 45.300 0.780 RESID 35 (G): H 8.530 8.530 7.947 0.583 RESID 36 (I): N 119.880 119.880 122.224 -2.344 RESID 36 (I): HA 4.445 4.445 4.207 0.238 RESID 36 (I): C 173.590 173.590 174.418 -0.828 RESID 36 (I): CA 57.750 57.750 59.156 -1.406 RESID 36 (I): CB 40.580 40.580 38.071 2.509 RESID 36 (I): H 6.150 6.150 7.812 -1.662 RESID 37 (P): HA 4.634 4.634 4.546 0.088 RESID 37 (P): C 176.940 176.940 176.086 0.854 RESID 37 (P): CA 61.660 61.660 62.191 -0.531 RESID 37 (P): CB 31.850 31.850 31.333 0.517 RESID 38 (P): HA 4.117 4.117 4.108 0.009 RESID 38 (P): C 178.320 178.320 178.337 -0.017 RESID 38 (P): CA 66.260 66.260 65.822 0.438 RESID 38 (P): CB 32.890 32.890 31.998 0.892 RESID 39 (D): N 113.380 113.380 115.320 -1.940 RESID 39 (D): HA 4.430 4.430 4.412 0.018 RESID 39 (D): C 177.090 177.090 177.918 -0.828 RESID 39 (D): CA 55.640 55.640 56.645 -1.005 RESID 39 (D): CB 39.540 39.540 40.583 -1.043 RESID 39 (D): H 8.550 8.550 8.473 0.077 RESID 40 (Q): N 116.780 116.780 117.888 -1.108 RESID 40 (Q): HA 4.464 4.464 4.199 0.265 RESID 40 (Q): C 175.380 175.380 176.134 -0.754 RESID 40 (Q): CA 55.640 55.640 57.166 -1.526 RESID 40 (Q): CB 30.140 30.140 29.519 0.621 RESID 40 (Q): H 7.820 7.820 7.610 0.210 RESID 41 (Q): N 117.720 117.720 119.140 -1.420 RESID 41 (Q): HA 4.244 4.244 4.254 -0.010 RESID 41 (Q): C 176.300 176.300 174.625 1.675 RESID 41 (Q): CA 56.470 56.470 56.549 -0.079 RESID 41 (Q): CB 31.650 31.650 29.454 2.196 RESID 41 (Q): H 7.480 7.480 7.380 0.100 RESID 42 (R): N 122.680 122.680 124.302 -1.622 RESID 42 (R): HA 4.500 4.500 4.637 -0.137 RESID 42 (R): C 174.050 174.050 174.479 -0.429 RESID 42 (R): CA 55.050 55.050 54.080 0.970 RESID 42 (R): CB 31.750 31.750 32.797 -1.047 RESID 42 (R): H 8.530 8.530 8.241 0.289 RESID 43 (L): N 124.040 124.040 126.364 -2.324 RESID 43 (L): C 175.290 175.290 175.749 -0.459 RESID 43 (L): CA 52.980 52.980 54.303 -1.323 RESID 43 (L): CB 45.790 45.790 43.396 2.394 RESID 43 (L): H 8.820 8.820 8.851 -0.031 RESID 44 (I): N 121.920 121.920 122.465 -0.545 RESID 44 (I): HA 4.992 4.992 5.063 -0.071 RESID 44 (I): C 176.060 176.060 174.477 1.583 RESID 44 (I): CA 58.980 58.980 60.114 -1.135 RESID 44 (I): CB 41.420 41.420 41.280 0.140 RESID 44 (I): H 9.030 9.030 8.751 0.279 RESID 45 (F): N 125.390 125.390 128.019 -2.629 RESID 45 (F): HA 5.045 5.045 5.022 0.023 RESID 45 (F): C 174.470 174.470 174.844 -0.374 RESID 45 (F): CA 57.020 57.020 55.917 1.103 RESID 45 (F): CB 43.760 43.760 42.853 0.907 RESID 45 (F): H 8.830 8.830 8.418 0.412 RESID 46 (A): N 132.200 132.200 130.403 1.797 RESID 46 (A): HA 3.690 3.690 3.745 -0.055 RESID 46 (A): C 177.290 177.290 177.576 -0.286 RESID 46 (A): CA 52.540 52.540 52.716 -0.176 RESID 46 (A): CB 16.570 16.570 16.542 0.028 RESID 46 (A): H 8.810 8.810 8.896 -0.086 RESID 47 (G): N 102.340 102.340 103.934 -1.594 RESID 47 (G): C 173.810 173.810 174.488 -0.678 RESID 47 (G): CA 45.350 45.350 45.261 0.089 RESID 47 (G): H 8.130 8.130 8.375 -0.245 RESID 48 (K): N 121.570 121.570 121.126 0.444 RESID 48 (K): HA 4.622 4.622 4.571 0.051 RESID 48 (K): C 174.700 174.700 175.499 -0.799 RESID 48 (K): CA 54.550 54.550 54.944 -0.394 RESID 48 (K): CB 34.530 34.530 34.407 0.123 RESID 48 (K): H 7.980 7.980 8.039 -0.059 RESID 49 (Q): N 122.410 122.410 121.064 1.346 RESID 49 (Q): HA 4.560 4.560 4.394 0.166 RESID 49 (Q): C 175.670 175.670 175.895 -0.225 RESID 49 (Q): CA 55.740 55.740 55.894 -0.154 RESID 49 (Q): CB 29.000 29.000 29.334 -0.334 RESID 49 (Q): H 8.600 8.600 8.438 0.162 RESID 50 (L): N 125.520 125.520 127.364 -1.844 RESID 50 (L): HA 4.090 4.090 3.995 0.095 RESID 50 (L): C 176.660 176.660 175.953 0.707 RESID 50 (L): CA 54.240 54.240 54.179 0.061 RESID 50 (L): CB 41.570 41.570 42.445 -0.875 RESID 50 (L): H 8.530 8.530 8.888 -0.358 RESID 51 (E): N 122.940 122.940 122.132 0.808 RESID 51 (E): HA 4.488 4.488 4.613 -0.125 RESID 51 (E): C 175.870 175.870 176.083 -0.213 RESID 51 (E): CA 55.960 55.960 55.498 0.462 RESID 51 (E): CB 31.570 31.570 32.940 -1.370 RESID 51 (E): H 8.400 8.400 8.018 0.382 RESID 52 (D): N 120.030 120.030 124.781 -4.751 RESID 52 (D): HA 4.359 4.359 4.547 -0.188 RESID 52 (D): C 177.330 177.330 176.824 0.506 RESID 52 (D): CA 56.960 56.960 56.278 0.682 RESID 52 (D): CB 40.850 40.850 41.243 -0.393 RESID 52 (D): H 8.160 8.160 8.861 -0.701 RESID 53 (G): N 106.660 106.660 106.297 0.363 RESID 53 (G): C 174.870 174.870 173.748 1.122 RESID 53 (G): CA 45.170 45.170 44.866 0.304 RESID 53 (G): H 9.390 9.390 8.541 0.849 RESID 54 (R): N 119.050 119.050 120.400 -1.350 RESID 54 (R): HA 4.695 4.695 4.558 0.137 RESID 54 (R): C 175.350 175.350 175.427 -0.077 RESID 54 (R): CA 54.390 54.390 54.222 0.168 RESID 54 (R): CB 32.650 32.650 33.090 -0.440 RESID 54 (R): H 7.460 7.460 7.286 0.174 RESID 55 (T): N 108.400 108.400 111.936 -3.536 RESID 55 (T): HA 5.240 5.240 4.977 0.263 RESID 55 (T): C 176.560 176.560 175.857 0.703 RESID 55 (T): CA 59.690 59.690 60.572 -0.882 RESID 55 (T): CB 72.260 72.260 70.967 1.293 RESID 55 (T): H 8.730 8.730 8.899 -0.169 RESID 56 (L): N 117.920 117.920 122.612 -4.692 RESID 56 (L): HA 4.060 4.060 3.915 0.145 RESID 56 (L): C 180.810 180.810 178.827 1.983 RESID 56 (L): CA 58.710 58.710 59.319 -0.609 RESID 56 (L): CB 40.370 40.370 41.587 -1.217 RESID 56 (L): H 8.140 8.140 8.309 -0.169 RESID 57 (S): N 113.330 113.330 113.505 -0.175 RESID 57 (S): HA 4.370 4.370 4.025 0.345 RESID 57 (S): C 178.310 178.310 176.425 1.885 RESID 57 (S): CA 61.080 61.080 61.826 -0.746 RESID 57 (S): CB 62.530 62.530 62.642 -0.112 RESID 57 (S): H 8.470 8.470 8.006 0.464 RESID 58 (D): N 124.190 124.190 120.198 3.992 RESID 58 (D): HA 4.296 4.296 4.332 -0.036 RESID 58 (D): C 177.400 177.400 177.617 -0.217 RESID 58 (D): CA 57.180 57.180 56.580 0.600 RESID 58 (D): CB 40.100 40.100 40.648 -0.548 RESID 58 (D): H 7.930 7.930 7.427 0.503 RESID 59 (Y): N 115.510 115.510 115.878 -0.368 RESID 59 (Y): HA 4.670 4.670 4.639 0.031 RESID 59 (Y): C 174.700 174.700 174.878 -0.178 RESID 59 (Y): CA 58.250 58.250 57.245 1.004 RESID 59 (Y): CB 40.070 40.070 38.206 1.864 RESID 59 (Y): H 7.250 7.250 7.402 -0.152 RESID 60 (N): N 115.900 115.900 116.110 -0.210 RESID 60 (N): HA 4.355 4.355 4.377 -0.022 RESID 60 (N): C 174.340 174.340 174.467 -0.127 RESID 60 (N): CA 54.120 54.120 54.097 0.023 RESID 60 (N): CB 37.410 37.410 37.745 -0.334 RESID 60 (N): H 8.150 8.150 7.423 0.727 RESID 61 (I): N 118.600 118.600 119.719 -1.119 RESID 61 (I): HA 3.393 3.393 3.612 -0.219 RESID 61 (I): C 174.610 174.610 175.610 -1.000 RESID 61 (I): CA 62.420 62.420 61.552 0.868 RESID 61 (I): CB 36.740 36.740 35.996 0.744 RESID 61 (I): H 7.250 7.250 7.960 -0.710 RESID 62 (Q): N 124.740 124.740 126.425 -1.685 RESID 62 (Q): HA 4.506 4.506 4.657 -0.151 RESID 62 (Q): C 175.970 175.970 175.761 0.209 RESID 62 (Q): CA 53.660 53.660 53.576 0.084 RESID 62 (Q): CB 31.650 31.650 32.782 -1.133 RESID 62 (Q): H 7.610 7.610 8.187 -0.577 RESID 63 (K): N 120.300 120.300 124.307 -4.007 RESID 63 (K): HA 4.001 4.001 3.984 0.017 RESID 63 (K): C 175.810 175.810 176.779 -0.969 RESID 63 (K): CA 57.790 57.790 58.279 -0.489 RESID 63 (K): CB 32.650 32.650 31.946 0.704 RESID 63 (K): H 8.490 8.490 8.830 -0.340 RESID 64 (E): N 113.950 113.950 119.412 -5.462 RESID 64 (E): HA 3.465 3.465 4.129 -0.664 RESID 64 (E): C 175.250 175.250 175.914 -0.664 RESID 64 (E): CA 57.890 57.890 58.178 -0.288 RESID 64 (E): CB 25.900 25.900 28.473 -2.573 RESID 64 (E): H 9.280 9.280 9.233 0.047 RESID 65 (S): N 114.730 114.730 115.473 -0.743 RESID 65 (S): HA 4.640 4.640 4.557 0.083 RESID 65 (S): C 172.160 172.160 174.107 -1.947 RESID 65 (S): CA 60.890 60.890 59.926 0.964 RESID 65 (S): CB 64.910 64.910 64.784 0.126 RESID 65 (S): H 7.670 7.670 8.266 -0.596 RESID 66 (T): N 117.110 117.110 119.088 -1.978 RESID 66 (T): HA 5.270 5.270 5.249 0.021 RESID 66 (T): C 173.950 173.950 173.841 0.109 RESID 66 (T): CA 62.340 62.340 62.052 0.288 RESID 66 (T): CB 70.080 70.080 70.167 -0.087 RESID 66 (T): H 8.730 8.730 8.481 0.249 RESID 67 (L): N 127.110 127.110 126.981 0.129 RESID 67 (L): HA 5.060 5.060 5.013 0.047 RESID 67 (L): C 175.770 175.770 175.658 0.112 RESID 67 (L): CA 53.900 53.900 53.942 -0.042 RESID 67 (L): CB 44.260 44.260 44.388 -0.128 RESID 67 (L): H 9.410 9.410 8.900 0.510 RESID 68 (H): N 118.380 118.380 120.021 -1.641 RESID 68 (H): HA 5.240 5.240 5.192 0.048 RESID 68 (H): C 173.150 173.150 173.996 -0.846 RESID 68 (H): CA 55.000 55.000 54.674 0.326 RESID 68 (H): CB 30.530 30.530 32.193 -1.663 RESID 68 (H): H 9.230 9.230 9.288 -0.058 RESID 69 (L): N 124.460 124.460 127.427 -2.967 RESID 69 (L): HA 5.190 5.190 5.262 -0.072 RESID 69 (L): C 175.270 175.270 174.652 0.618 RESID 69 (L): CA 53.890 53.890 53.601 0.289 RESID 69 (L): CB 44.380 44.380 43.675 0.705 RESID 69 (L): H 8.340 8.340 8.564 -0.224 RESID 70 (V): N 126.940 126.940 125.293 1.647 RESID 70 (V): HA 4.350 4.350 4.538 -0.188 RESID 70 (V): C 174.000 174.000 173.865 0.135 RESID 70 (V): CA 60.800 60.800 59.749 1.051 RESID 70 (V): CB 34.910 34.910 35.198 -0.288 RESID 70 (V): H 9.200 9.200 8.687 0.513 RESID 71 (L): N 123.130 123.130 126.101 -2.971 RESID 71 (L): HA 5.060 5.060 5.090 -0.030 RESID 71 (L): C 177.830 177.830 177.118 0.712 RESID 71 (L): CA 53.940 53.940 53.498 0.442 RESID 71 (L): CB 42.850 42.850 43.555 -0.705 RESID 71 (L): H 8.120 8.120 8.529 -0.409 RESID 72 (R): N 123.490 123.490 122.111 1.379 RESID 72 (R): HA 4.301 4.301 4.507 -0.206 RESID 72 (R): C 175.350 175.350 175.870 -0.520 RESID 72 (R): CA 55.610 55.610 55.049 0.561 RESID 72 (R): CB 31.350 31.350 29.205 2.145 RESID 72 (R): H 8.580 8.580 8.352 0.228 N HA C CA CB H RESID 3 (I): -3.280 -0.575 -1.540 0.067 1.037 -0.003 RESID 4 (F): -1.973 0.083 0.213 -1.131 -1.309 0.185 RESID 5 (V): -1.239 -0.019 0.437 -0.373 -0.756 0.076 RESID 6 (K): -0.630 0.350 1.317 -0.582 0.037 -0.375 RESID 7 (T): -5.366 0.393 1.674 -1.200 0.363 -0.047 RESID 8 (L): -3.445 0.106 1.753 0.253 -0.196 -0.016 RESID 9 (T): -2.586 0.152 -0.086 -0.488 0.330 0.060 RESID 10 (G): -2.224 ----- 0.205 0.623 ----- -0.369 RESID 11 (K): -1.114 -0.009 0.661 -0.535 -0.219 -0.567 RESID 12 (T): 5.923 -0.420 0.213 2.446 -1.358 0.454 RESID 13 (I): 3.203 0.164 0.651 0.458 0.571 0.322 RESID 14 (T): 0.282 0.031 0.138 0.877 -0.463 0.475 RESID 15 (L): -0.279 0.003 -0.211 -0.397 0.648 0.323 RESID 16 (E): 0.883 -0.465 0.503 -0.231 -2.024 -0.316 RESID 17 (V): -2.542 -0.243 -0.512 -0.687 0.817 0.044 RESID 18 (E): -2.393 0.242 0.239 -0.098 0.158 -0.357 RESID 19 (P): ----- -0.025 -2.327 -0.264 0.074 ----- RESID 20 (S): -6.130 0.063 -0.062 -0.958 0.530 -1.349 RESID 21 (D): -0.647 0.050 -0.032 0.623 -0.777 0.484 RESID 22 (T): -3.818 0.208 0.977 -1.909 0.596 -0.176 RESID 23 (I): -0.860 -0.255 1.268 0.826 -2.401 0.042 RESID 24 (E): 0.291 0.067 -0.302 -0.005 -0.560 1.402 RESID 25 (N): 2.966 0.031 0.776 0.058 -0.036 0.153 RESID 26 (V): 1.651 -0.251 0.644 1.331 -0.882 0.894 RESID 27 (K): -1.202 0.298 1.534 0.004 1.547 0.338 RESID 28 (A): 0.740 -0.026 1.510 0.736 -0.783 -0.181 RESID 29 (K): 0.292 0.117 1.174 0.643 0.785 0.404 RESID 30 (I): 1.249 -0.120 0.863 1.577 -1.040 0.189 RESID 31 (Q): 3.777 -0.085 0.276 0.839 -0.722 0.741 RESID 32 (D): -0.125 -0.078 -0.543 0.591 -0.167 0.153 RESID 33 (K): -1.680 -0.029 0.196 0.055 0.540 -0.254 RESID 34 (E): -1.133 0.144 0.705 -0.927 0.550 0.753 RESID 35 (G): -0.312 ----- -0.452 0.780 ----- 0.583 RESID 36 (I): -2.344 0.238 -0.828 -1.406 2.509 -1.662 RESID 37 (P): ----- 0.088 0.854 -0.531 0.517 ----- RESID 38 (P): ----- 0.009 -0.017 0.438 0.892 ----- RESID 39 (D): -1.940 0.018 -0.828 -1.005 -1.043 0.077 RESID 40 (Q): -1.108 0.265 -0.754 -1.526 0.621 0.210 RESID 41 (Q): -1.420 -0.010 1.675 -0.079 2.196 0.100 RESID 42 (R): -1.622 -0.137 -0.429 0.970 -1.047 0.289 RESID 43 (L): -2.324 ----- -0.459 -1.323 2.394 -0.031 RESID 44 (I): -0.545 -0.071 1.583 -1.135 0.140 0.279 RESID 45 (F): -2.629 0.023 -0.374 1.103 0.907 0.412 RESID 46 (A): 1.797 -0.055 -0.286 -0.176 0.028 -0.086 RESID 47 (G): -1.594 ----- -0.678 0.089 ----- -0.245 RESID 48 (K): 0.444 0.051 -0.799 -0.394 0.123 -0.059 RESID 49 (Q): 1.346 0.166 -0.225 -0.154 -0.334 0.162 RESID 50 (L): -1.844 0.095 0.707 0.061 -0.875 -0.358 RESID 51 (E): 0.808 -0.125 -0.213 0.462 -1.370 0.382 RESID 52 (D): -4.751 -0.188 0.506 0.682 -0.393 -0.701 RESID 53 (G): 0.363 ----- 1.122 0.304 ----- 0.849 RESID 54 (R): -1.350 0.137 -0.077 0.168 -0.440 0.174 RESID 55 (T): -3.536 0.263 0.703 -0.882 1.293 -0.169 RESID 56 (L): -4.692 0.145 1.983 -0.609 -1.217 -0.169 RESID 57 (S): -0.175 0.345 1.885 -0.746 -0.112 0.464 RESID 58 (D): 3.992 -0.036 -0.217 0.600 -0.548 0.503 RESID 59 (Y): -0.368 0.031 -0.178 1.004 1.864 -0.152 RESID 60 (N): -0.210 -0.022 -0.127 0.023 -0.334 0.727 RESID 61 (I): -1.119 -0.219 -1.000 0.868 0.744 -0.710 RESID 62 (Q): -1.685 -0.151 0.209 0.084 -1.133 -0.577 RESID 63 (K): -4.007 0.017 -0.969 -0.489 0.704 -0.340 RESID 64 (E): -5.462 -0.664 -0.664 -0.288 -2.573 0.047 RESID 65 (S): -0.743 0.083 -1.947 0.964 0.126 -0.596 RESID 66 (T): -1.978 0.021 0.109 0.288 -0.087 0.249 RESID 67 (L): 0.129 0.047 0.112 -0.042 -0.128 0.510 RESID 68 (H): -1.641 0.048 -0.846 0.326 -1.663 -0.058 RESID 69 (L): -2.967 -0.072 0.618 0.289 0.705 -0.224 RESID 70 (V): 1.647 -0.188 0.135 1.051 -0.288 0.513 RESID 71 (L): -2.971 -0.030 0.712 0.442 -0.705 -0.409 RESID 72 (R): 1.379 -0.206 -0.520 0.561 2.145 0.228 DATA CS_STAT_INFO N RMS: 2.492 ppm Count: 68 Average Difference: 0.902 +/- 2.340 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 74 Average Difference: -0.025 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 71 Average Difference: -0.170 +/- 0.885 ppm DATA CS_STAT_INFO CA RMS: 0.790 ppm Count: 71 Average Difference: -0.046 +/- 0.794 ppm DATA CS_STAT_INFO CB RMS: 1.062 ppm Count: 67 Average Difference: 0.005 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 68 Average Difference: -0.062 +/- 0.493 ppm ############################################################################ For conformer 270: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.885 2.335 RESID 2 (Q): HA 5.249 5.249 5.264 -0.015 RESID 2 (Q): C 175.920 175.920 175.964 -0.044 RESID 2 (Q): CA 55.080 55.080 55.369 -0.289 RESID 2 (Q): CB 30.760 30.760 29.584 1.176 RESID 2 (Q): H 8.900 8.900 8.414 0.486 RESID 3 (I): N 115.340 115.340 116.708 -1.368 RESID 3 (I): HA 4.213 4.213 4.467 -0.254 RESID 3 (I): C 172.450 172.450 173.328 -0.878 RESID 3 (I): CA 59.570 59.570 58.855 0.716 RESID 3 (I): CB 42.210 42.210 41.905 0.305 RESID 3 (I): H 8.320 8.320 8.674 -0.354 RESID 4 (F): N 118.110 118.110 119.479 -1.369 RESID 4 (F): HA 5.630 5.630 5.572 0.058 RESID 4 (F): C 175.320 175.320 175.060 0.260 RESID 4 (F): CA 55.210 55.210 55.251 -0.041 RESID 4 (F): CB 41.480 41.480 41.697 -0.217 RESID 4 (F): H 8.610 8.610 8.850 -0.240 RESID 5 (V): N 121.000 121.000 121.096 -0.096 RESID 5 (V): HA 4.725 4.725 4.978 -0.253 RESID 5 (V): C 174.870 174.870 174.729 0.141 RESID 5 (V): CA 60.620 60.620 61.039 -0.419 RESID 5 (V): CB 34.230 34.230 34.200 0.030 RESID 5 (V): H 9.300 9.300 9.102 0.198 RESID 6 (K): N 127.520 127.520 128.150 -0.630 RESID 6 (K): HA 5.367 5.367 5.118 0.249 RESID 6 (K): C 177.140 177.140 175.598 1.542 RESID 6 (K): CA 54.520 54.520 54.325 0.195 RESID 6 (K): CB 35.050 35.050 36.218 -1.168 RESID 6 (K): H 8.820 8.820 9.159 -0.339 RESID 7 (T): N 115.400 115.400 121.169 -5.769 RESID 7 (T): HA 4.970 4.970 4.591 0.379 RESID 7 (T): C 176.910 176.910 175.931 0.979 RESID 7 (T): CA 60.470 60.470 62.729 -2.259 RESID 7 (T): CB 70.630 70.630 70.204 0.426 RESID 7 (T): H 8.730 8.730 9.025 -0.295 RESID 8 (L): N 121.330 121.330 123.045 -1.715 RESID 8 (L): HA 4.310 4.310 4.116 0.194 RESID 8 (L): C 178.800 178.800 177.810 0.990 RESID 8 (L): CA 57.580 57.580 57.049 0.531 RESID 8 (L): CB 41.970 41.970 41.804 0.166 RESID 8 (L): H 9.100 9.100 8.627 0.473 RESID 9 (T): N 105.590 105.590 107.503 -1.913 RESID 9 (T): HA 4.428 4.428 4.429 -0.001 RESID 9 (T): C 175.520 175.520 174.596 0.924 RESID 9 (T): CA 61.400 61.400 61.531 -0.131 RESID 9 (T): CB 69.140 69.140 68.827 0.313 RESID 9 (T): H 7.630 7.630 7.710 -0.080 RESID 10 (G): N 108.890 108.890 110.539 -1.649 RESID 10 (G): C 174.070 174.070 173.003 1.067 RESID 10 (G): CA 45.460 45.460 45.164 0.296 RESID 10 (G): H 7.810 7.810 8.163 -0.353 RESID 11 (K): N 121.600 121.600 123.252 -1.652 RESID 11 (K): HA 4.361 4.361 4.579 -0.218 RESID 11 (K): C 175.940 175.940 174.745 1.195 RESID 11 (K): CA 56.280 56.280 56.421 -0.141 RESID 11 (K): CB 33.200 33.200 33.334 -0.133 RESID 11 (K): H 7.280 7.280 8.264 -0.984 RESID 12 (T): N 120.440 120.440 120.135 0.305 RESID 12 (T): HA 5.046 5.046 5.381 -0.335 RESID 12 (T): C 174.320 174.320 174.323 -0.003 RESID 12 (T): CA 62.390 62.390 61.281 1.109 RESID 12 (T): CB 69.910 69.910 70.520 -0.610 RESID 12 (T): H 8.650 8.650 8.374 0.276 RESID 13 (I): N 127.110 127.110 120.673 6.437 RESID 13 (I): HA 4.544 4.544 4.801 -0.257 RESID 13 (I): C 175.220 175.220 175.125 0.095 RESID 13 (I): CA 59.980 59.980 58.942 1.038 RESID 13 (I): CB 40.950 40.950 41.399 -0.449 RESID 13 (I): H 9.450 9.450 8.782 0.668 RESID 14 (T): N 121.520 121.520 120.334 1.186 RESID 14 (T): HA 4.964 4.964 5.004 -0.040 RESID 14 (T): C 173.790 173.790 173.844 -0.054 RESID 14 (T): CA 61.940 61.940 62.849 -0.909 RESID 14 (T): CB 69.650 69.650 69.538 0.112 RESID 14 (T): H 8.710 8.710 8.546 0.164 RESID 15 (L): N 124.800 124.800 126.742 -1.942 RESID 15 (L): HA 4.780 4.780 4.788 -0.008 RESID 15 (L): C 174.670 174.670 175.348 -0.678 RESID 15 (L): CA 52.830 52.830 53.832 -1.002 RESID 15 (L): CB 47.070 47.070 44.364 2.706 RESID 15 (L): H 8.710 8.710 8.702 0.008 RESID 16 (E): N 122.160 122.160 123.650 -1.490 RESID 16 (E): HA 4.917 4.917 5.333 -0.416 RESID 16 (E): C 175.860 175.860 176.001 -0.141 RESID 16 (E): CA 54.820 54.820 55.679 -0.859 RESID 16 (E): CB 29.450 29.450 31.115 -1.665 RESID 16 (E): H 8.140 8.140 8.657 -0.517 RESID 17 (V): N 117.210 117.210 118.189 -0.979 RESID 17 (V): HA 4.714 4.714 4.757 -0.043 RESID 17 (V): C 174.160 174.160 174.401 -0.241 RESID 17 (V): CA 58.430 58.430 58.660 -0.230 RESID 17 (V): CB 36.400 36.400 35.219 1.181 RESID 17 (V): H 8.900 8.900 8.818 0.082 RESID 18 (E): N 118.990 118.990 120.235 -1.245 RESID 18 (E): HA 5.079 5.079 4.852 0.227 RESID 18 (E): C 176.160 176.160 175.768 0.392 RESID 18 (E): CA 52.720 52.720 52.250 0.470 RESID 18 (E): CB 30.310 30.310 31.012 -0.702 RESID 18 (E): H 8.640 8.640 8.748 -0.108 RESID 19 (P): HA 4.141 4.141 4.486 -0.345 RESID 19 (P): C 175.310 175.310 176.930 -1.620 RESID 19 (P): CA 65.470 65.470 64.422 1.048 RESID 19 (P): CB 31.950 31.950 32.027 -0.077 RESID 20 (S): N 103.400 103.400 112.765 -9.365 RESID 20 (S): HA 4.370 4.370 4.423 -0.053 RESID 20 (S): C 174.660 174.660 174.079 0.581 RESID 20 (S): CA 57.400 57.400 57.878 -0.478 RESID 20 (S): CB 63.370 63.370 62.643 0.727 RESID 20 (S): H 7.040 7.040 8.156 -1.116 RESID 21 (D): N 123.480 123.480 125.067 -1.587 RESID 21 (D): HA 4.695 4.695 4.702 -0.007 RESID 21 (D): C 176.360 176.360 175.667 0.693 RESID 21 (D): CA 55.700 55.700 54.863 0.837 RESID 21 (D): CB 40.800 40.800 41.557 -0.757 RESID 21 (D): H 8.030 8.030 8.026 0.004 RESID 22 (T): N 108.800 108.800 113.453 -4.653 RESID 22 (T): HA 4.920 4.920 4.584 0.336 RESID 22 (T): C 176.750 176.750 176.484 0.266 RESID 22 (T): CA 59.690 59.690 61.965 -2.275 RESID 22 (T): CB 71.200 71.200 70.568 0.632 RESID 22 (T): H 7.900 7.900 8.204 -0.304 RESID 23 (I): N 121.190 121.190 122.475 -1.285 RESID 23 (I): HA 3.657 3.657 3.776 -0.119 RESID 23 (I): C 179.040 179.040 177.647 1.393 RESID 23 (I): CA 62.260 62.260 62.715 -0.455 RESID 23 (I): CB 34.350 34.350 36.195 -1.845 RESID 23 (I): H 8.560 8.560 8.801 -0.241 RESID 24 (E): N 120.830 120.830 120.697 0.133 RESID 24 (E): HA 3.917 3.917 3.946 -0.029 RESID 24 (E): C 178.640 178.640 178.620 0.020 RESID 24 (E): CA 60.220 60.220 59.748 0.471 RESID 24 (E): CB 28.280 28.280 29.561 -1.281 RESID 24 (E): H 9.760 9.760 8.206 1.554 RESID 25 (N): N 120.570 120.570 118.452 2.118 RESID 25 (N): HA 4.525 4.525 4.508 0.017 RESID 25 (N): C 178.380 178.380 177.878 0.502 RESID 25 (N): CA 56.060 56.060 56.124 -0.064 RESID 25 (N): CB 38.450 38.450 38.778 -0.328 RESID 25 (N): H 7.920 7.920 7.532 0.388 RESID 26 (V): N 121.710 121.710 120.651 1.059 RESID 26 (V): HA 3.397 3.397 3.679 -0.282 RESID 26 (V): C 177.950 177.950 177.958 -0.008 RESID 26 (V): CA 67.660 67.660 66.387 1.273 RESID 26 (V): CB 30.840 30.840 31.175 -0.335 RESID 26 (V): H 8.070 8.070 8.319 -0.249 RESID 27 (K): N 118.860 118.860 119.499 -0.639 RESID 27 (K): HA 4.580 4.580 4.241 0.339 RESID 27 (K): C 180.550 180.550 178.844 1.706 RESID 27 (K): CA 59.250 59.250 59.591 -0.341 RESID 27 (K): CB 33.730 33.730 32.270 1.460 RESID 27 (K): H 8.560 8.560 8.624 -0.064 RESID 28 (A): N 123.440 123.440 120.976 2.464 RESID 28 (A): HA 4.160 4.160 4.212 -0.052 RESID 28 (A): C 180.300 180.300 179.113 1.187 RESID 28 (A): CA 55.370 55.370 55.086 0.284 RESID 28 (A): CB 17.710 17.710 18.338 -0.628 RESID 28 (A): H 8.060 8.060 7.866 0.194 RESID 29 (K): N 119.940 119.940 118.862 1.078 RESID 29 (K): HA 4.207 4.207 4.107 0.100 RESID 29 (K): C 180.320 180.320 178.879 1.441 RESID 29 (K): CA 59.650 59.650 58.512 1.138 RESID 29 (K): CB 33.290 33.290 32.044 1.246 RESID 29 (K): H 7.850 7.850 7.500 0.350 RESID 30 (I): N 121.080 121.080 120.160 0.920 RESID 30 (I): HA 3.507 3.507 3.726 -0.219 RESID 30 (I): C 178.310 178.310 177.253 1.057 RESID 30 (I): CA 66.150 66.150 65.290 0.860 RESID 30 (I): CB 36.800 36.800 37.642 -0.842 RESID 30 (I): H 8.280 8.280 7.927 0.353 RESID 31 (Q): N 123.490 123.490 121.192 2.298 RESID 31 (Q): HA 3.829 3.829 4.088 -0.259 RESID 31 (Q): C 178.890 178.890 178.033 0.857 RESID 31 (Q): CA 60.000 60.000 58.772 1.228 RESID 31 (Q): CB 27.720 27.720 28.007 -0.287 RESID 31 (Q): H 8.580 8.580 7.880 0.700 RESID 32 (D): N 119.360 119.360 118.689 0.671 RESID 32 (D): HA 4.354 4.354 4.398 -0.044 RESID 32 (D): C 177.250 177.250 178.151 -0.901 RESID 32 (D): CA 57.190 57.190 56.770 0.420 RESID 32 (D): CB 40.580 40.580 40.858 -0.278 RESID 32 (D): H 8.010 8.010 7.755 0.255 RESID 33 (K): N 115.130 115.130 118.596 -3.466 RESID 33 (K): HA 4.337 4.337 4.240 0.097 RESID 33 (K): C 177.870 177.870 178.595 -0.725 RESID 33 (K): CA 58.050 58.050 58.358 -0.308 RESID 33 (K): CB 34.170 34.170 33.147 1.023 RESID 33 (K): H 7.430 7.430 7.447 -0.017 RESID 34 (E): N 113.870 113.870 114.672 -0.802 RESID 34 (E): HA 4.625 4.625 4.441 0.184 RESID 34 (E): C 177.840 177.840 177.570 0.270 RESID 34 (E): CA 55.170 55.170 55.971 -0.801 RESID 34 (E): CB 32.660 32.660 31.369 1.290 RESID 34 (E): H 8.740 8.740 8.032 0.708 RESID 35 (G): N 108.650 108.650 108.294 0.356 RESID 35 (G): C 173.960 173.960 174.095 -0.135 RESID 35 (G): CA 46.080 46.080 45.505 0.575 RESID 35 (G): H 8.530 8.530 8.207 0.323 RESID 36 (I): N 119.880 119.880 122.777 -2.897 RESID 36 (I): HA 4.445 4.445 4.425 0.020 RESID 36 (I): C 173.590 173.590 174.198 -0.608 RESID 36 (I): CA 57.750 57.750 57.905 -0.155 RESID 36 (I): CB 40.580 40.580 38.583 1.997 RESID 36 (I): H 6.150 6.150 7.741 -1.591 RESID 37 (P): HA 4.634 4.634 4.849 -0.215 RESID 37 (P): C 176.940 176.940 176.102 0.838 RESID 37 (P): CA 61.660 61.660 61.534 0.126 RESID 37 (P): CB 31.850 31.850 30.765 1.085 RESID 38 (P): HA 4.117 4.117 4.238 -0.121 RESID 38 (P): C 178.320 178.320 178.793 -0.473 RESID 38 (P): CA 66.260 66.260 65.866 0.394 RESID 38 (P): CB 32.890 32.890 31.810 1.080 RESID 39 (D): N 113.380 113.380 116.656 -3.276 RESID 39 (D): HA 4.430 4.430 4.455 -0.026 RESID 39 (D): C 177.090 177.090 177.277 -0.187 RESID 39 (D): CA 55.640 55.640 56.210 -0.570 RESID 39 (D): CB 39.540 39.540 40.577 -1.037 RESID 39 (D): H 8.550 8.550 8.749 -0.199 RESID 40 (Q): N 116.780 116.780 116.507 0.273 RESID 40 (Q): HA 4.464 4.464 4.422 0.042 RESID 40 (Q): C 175.380 175.380 175.192 0.188 RESID 40 (Q): CA 55.640 55.640 55.636 0.004 RESID 40 (Q): CB 30.140 30.140 29.661 0.479 RESID 40 (Q): H 7.820 7.820 7.639 0.181 RESID 41 (Q): N 117.720 117.720 119.119 -1.399 RESID 41 (Q): HA 4.244 4.244 4.356 -0.112 RESID 41 (Q): C 176.300 176.300 174.580 1.720 RESID 41 (Q): CA 56.470 56.470 55.726 0.744 RESID 41 (Q): CB 31.650 31.650 29.934 1.716 RESID 41 (Q): H 7.480 7.480 7.308 0.172 RESID 42 (R): N 122.680 122.680 125.513 -2.833 RESID 42 (R): HA 4.500 4.500 4.645 -0.145 RESID 42 (R): C 174.050 174.050 174.063 -0.013 RESID 42 (R): CA 55.050 55.050 54.821 0.229 RESID 42 (R): CB 31.750 31.750 32.582 -0.832 RESID 42 (R): H 8.530 8.530 8.100 0.430 RESID 43 (L): N 124.040 124.040 127.322 -3.282 RESID 43 (L): C 175.290 175.290 175.854 -0.564 RESID 43 (L): CA 52.980 52.980 53.714 -0.734 RESID 43 (L): CB 45.790 45.790 43.872 1.918 RESID 43 (L): H 8.820 8.820 8.927 -0.107 RESID 44 (I): N 121.920 121.920 118.504 3.416 RESID 44 (I): HA 4.992 4.992 5.076 -0.084 RESID 44 (I): C 176.060 176.060 173.587 2.473 RESID 44 (I): CA 58.980 58.980 59.492 -0.512 RESID 44 (I): CB 41.420 41.420 41.306 0.113 RESID 44 (I): H 9.030 9.030 8.824 0.206 RESID 45 (F): N 125.390 125.390 127.619 -2.229 RESID 45 (F): HA 5.045 5.045 5.129 -0.084 RESID 45 (F): C 174.470 174.470 175.217 -0.747 RESID 45 (F): CA 57.020 57.020 56.203 0.817 RESID 45 (F): CB 43.760 43.760 43.501 0.259 RESID 45 (F): H 8.830 8.830 9.160 -0.330 RESID 46 (A): N 132.200 132.200 129.353 2.847 RESID 46 (A): HA 3.690 3.690 3.713 -0.023 RESID 46 (A): C 177.290 177.290 177.675 -0.385 RESID 46 (A): CA 52.540 52.540 53.036 -0.496 RESID 46 (A): CB 16.570 16.570 16.564 0.006 RESID 46 (A): H 8.810 8.810 8.442 0.368 RESID 47 (G): N 102.340 102.340 104.218 -1.878 RESID 47 (G): C 173.810 173.810 174.458 -0.648 RESID 47 (G): CA 45.350 45.350 45.310 0.040 RESID 47 (G): H 8.130 8.130 8.493 -0.363 RESID 48 (K): N 121.570 121.570 121.493 0.077 RESID 48 (K): HA 4.622 4.622 4.648 -0.026 RESID 48 (K): C 174.700 174.700 175.634 -0.934 RESID 48 (K): CA 54.550 54.550 54.914 -0.364 RESID 48 (K): CB 34.530 34.530 34.420 0.110 RESID 48 (K): H 7.980 7.980 8.045 -0.065 RESID 49 (Q): N 122.410 122.410 123.071 -0.661 RESID 49 (Q): HA 4.560 4.560 4.429 0.131 RESID 49 (Q): C 175.670 175.670 175.934 -0.264 RESID 49 (Q): CA 55.740 55.740 56.472 -0.732 RESID 49 (Q): CB 29.000 29.000 29.373 -0.374 RESID 49 (Q): H 8.600 8.600 8.600 -0.000 RESID 50 (L): N 125.520 125.520 127.218 -1.698 RESID 50 (L): HA 4.090 4.090 4.180 -0.090 RESID 50 (L): C 176.660 176.660 176.055 0.605 RESID 50 (L): CA 54.240 54.240 54.250 -0.010 RESID 50 (L): CB 41.570 41.570 42.241 -0.671 RESID 50 (L): H 8.530 8.530 8.830 -0.300 RESID 51 (E): N 122.940 122.940 123.227 -0.287 RESID 51 (E): HA 4.488 4.488 4.595 -0.107 RESID 51 (E): C 175.870 175.870 176.774 -0.904 RESID 51 (E): CA 55.960 55.960 55.211 0.749 RESID 51 (E): CB 31.570 31.570 32.580 -1.010 RESID 51 (E): H 8.400 8.400 8.249 0.151 RESID 52 (D): N 120.030 120.030 124.095 -4.065 RESID 52 (D): HA 4.359 4.359 4.399 -0.040 RESID 52 (D): C 177.330 177.330 178.083 -0.753 RESID 52 (D): CA 56.960 56.960 57.582 -0.622 RESID 52 (D): CB 40.850 40.850 40.922 -0.072 RESID 52 (D): H 8.160 8.160 8.844 -0.684 RESID 53 (G): N 106.660 106.660 107.494 -0.834 RESID 53 (G): C 174.870 174.870 174.698 0.172 RESID 53 (G): CA 45.170 45.170 45.508 -0.338 RESID 53 (G): H 9.390 9.390 8.585 0.805 RESID 54 (R): N 119.050 119.050 121.478 -2.428 RESID 54 (R): HA 4.695 4.695 4.303 0.392 RESID 54 (R): C 175.350 175.350 175.892 -0.542 RESID 54 (R): CA 54.390 54.390 56.305 -1.915 RESID 54 (R): CB 32.650 32.650 31.025 1.625 RESID 54 (R): H 7.460 7.460 7.586 -0.126 RESID 55 (T): N 108.400 108.400 111.861 -3.461 RESID 55 (T): HA 5.240 5.240 5.079 0.161 RESID 55 (T): C 176.560 176.560 176.194 0.366 RESID 55 (T): CA 59.690 59.690 59.864 -0.174 RESID 55 (T): CB 72.260 72.260 70.981 1.279 RESID 55 (T): H 8.730 8.730 8.974 -0.244 RESID 56 (L): N 117.920 117.920 120.977 -3.057 RESID 56 (L): HA 4.060 4.060 3.961 0.099 RESID 56 (L): C 180.810 180.810 179.024 1.786 RESID 56 (L): CA 58.710 58.710 58.502 0.208 RESID 56 (L): CB 40.370 40.370 41.361 -0.991 RESID 56 (L): H 8.140 8.140 8.170 -0.030 RESID 57 (S): N 113.330 113.330 114.911 -1.581 RESID 57 (S): HA 4.370 4.370 4.129 0.241 RESID 57 (S): C 178.310 178.310 176.233 2.077 RESID 57 (S): CA 61.080 61.080 62.333 -1.253 RESID 57 (S): CB 62.530 62.530 62.737 -0.207 RESID 57 (S): H 8.470 8.470 8.487 -0.017 RESID 58 (D): N 124.190 124.190 121.669 2.521 RESID 58 (D): HA 4.296 4.296 4.394 -0.098 RESID 58 (D): C 177.400 177.400 177.890 -0.490 RESID 58 (D): CA 57.180 57.180 56.401 0.779 RESID 58 (D): CB 40.100 40.100 40.412 -0.312 RESID 58 (D): H 7.930 7.930 7.647 0.283 RESID 59 (Y): N 115.510 115.510 116.857 -1.347 RESID 59 (Y): HA 4.670 4.670 4.406 0.264 RESID 59 (Y): C 174.700 174.700 174.871 -0.171 RESID 59 (Y): CA 58.250 58.250 58.086 0.165 RESID 59 (Y): CB 40.070 40.070 37.911 2.159 RESID 59 (Y): H 7.250 7.250 7.337 -0.087 RESID 60 (N): N 115.900 115.900 114.350 1.550 RESID 60 (N): HA 4.355 4.355 4.410 -0.055 RESID 60 (N): C 174.340 174.340 174.607 -0.267 RESID 60 (N): CA 54.120 54.120 54.085 0.035 RESID 60 (N): CB 37.410 37.410 36.740 0.670 RESID 60 (N): H 8.150 8.150 7.642 0.508 RESID 61 (I): N 118.600 118.600 119.591 -0.991 RESID 61 (I): HA 3.393 3.393 3.850 -0.457 RESID 61 (I): C 174.610 174.610 175.443 -0.833 RESID 61 (I): CA 62.420 62.420 61.844 0.576 RESID 61 (I): CB 36.740 36.740 38.228 -1.488 RESID 61 (I): H 7.250 7.250 8.005 -0.755 RESID 62 (Q): N 124.740 124.740 125.707 -0.967 RESID 62 (Q): HA 4.506 4.506 4.775 -0.269 RESID 62 (Q): C 175.970 175.970 175.492 0.478 RESID 62 (Q): CA 53.660 53.660 53.261 0.399 RESID 62 (Q): CB 31.650 31.650 31.513 0.137 RESID 62 (Q): H 7.610 7.610 7.932 -0.322 RESID 63 (K): N 120.300 120.300 121.004 -0.704 RESID 63 (K): HA 4.001 4.001 4.117 -0.116 RESID 63 (K): C 175.810 175.810 176.676 -0.866 RESID 63 (K): CA 57.790 57.790 57.879 -0.089 RESID 63 (K): CB 32.650 32.650 31.828 0.822 RESID 63 (K): H 8.490 8.490 8.461 0.029 RESID 64 (E): N 113.950 113.950 119.599 -5.649 RESID 64 (E): HA 3.465 3.465 3.517 -0.052 RESID 64 (E): C 175.250 175.250 176.218 -0.968 RESID 64 (E): CA 57.890 57.890 57.816 0.074 RESID 64 (E): CB 25.900 25.900 28.546 -2.646 RESID 64 (E): H 9.280 9.280 8.824 0.456 RESID 65 (S): N 114.730 114.730 115.316 -0.586 RESID 65 (S): HA 4.640 4.640 4.475 0.165 RESID 65 (S): C 172.160 172.160 174.168 -2.008 RESID 65 (S): CA 60.890 60.890 60.305 0.585 RESID 65 (S): CB 64.910 64.910 64.343 0.567 RESID 65 (S): H 7.670 7.670 7.312 0.358 RESID 66 (T): N 117.110 117.110 120.589 -3.479 RESID 66 (T): HA 5.270 5.270 5.353 -0.083 RESID 66 (T): C 173.950 173.950 173.989 -0.039 RESID 66 (T): CA 62.340 62.340 61.408 0.932 RESID 66 (T): CB 70.080 70.080 70.585 -0.505 RESID 66 (T): H 8.730 8.730 8.592 0.138 RESID 67 (L): N 127.110 127.110 127.636 -0.526 RESID 67 (L): HA 5.060 5.060 4.781 0.279 RESID 67 (L): C 175.770 175.770 175.208 0.562 RESID 67 (L): CA 53.900 53.900 53.919 -0.019 RESID 67 (L): CB 44.260 44.260 44.523 -0.263 RESID 67 (L): H 9.410 9.410 9.055 0.355 RESID 68 (H): N 118.380 118.380 120.174 -1.794 RESID 68 (H): HA 5.240 5.240 5.298 -0.058 RESID 68 (H): C 173.150 173.150 174.416 -1.266 RESID 68 (H): CA 55.000 55.000 55.111 -0.111 RESID 68 (H): CB 30.530 30.530 31.542 -1.012 RESID 68 (H): H 9.230 9.230 8.727 0.503 RESID 69 (L): N 124.460 124.460 126.395 -1.935 RESID 69 (L): HA 5.190 5.190 4.836 0.354 RESID 69 (L): C 175.270 175.270 174.598 0.672 RESID 69 (L): CA 53.890 53.890 54.368 -0.478 RESID 69 (L): CB 44.380 44.380 43.743 0.637 RESID 69 (L): H 8.340 8.340 8.995 -0.655 RESID 70 (V): N 126.940 126.940 126.286 0.654 RESID 70 (V): HA 4.350 4.350 4.428 -0.078 RESID 70 (V): C 174.000 174.000 174.680 -0.680 RESID 70 (V): CA 60.800 60.800 61.159 -0.359 RESID 70 (V): CB 34.910 34.910 34.457 0.453 RESID 70 (V): H 9.200 9.200 9.084 0.116 RESID 71 (L): N 123.130 123.130 124.979 -1.849 RESID 71 (L): HA 5.060 5.060 4.698 0.362 RESID 71 (L): C 177.830 177.830 176.774 1.056 RESID 71 (L): CA 53.940 53.940 54.088 -0.148 RESID 71 (L): CB 42.850 42.850 43.625 -0.775 RESID 71 (L): H 8.120 8.120 8.407 -0.287 RESID 72 (R): N 123.490 123.490 119.556 3.934 RESID 72 (R): HA 4.301 4.301 4.661 -0.360 RESID 72 (R): C 175.350 175.350 175.469 -0.119 RESID 72 (R): CA 55.610 55.610 55.158 0.452 RESID 72 (R): CB 31.350 31.350 31.956 -0.606 RESID 72 (R): H 8.580 8.580 8.513 0.067 N HA C CA CB H RESID 3 (I): -1.368 -0.254 -0.878 0.716 0.305 -0.354 RESID 4 (F): -1.369 0.058 0.260 -0.041 -0.217 -0.240 RESID 5 (V): -0.096 -0.253 0.141 -0.419 0.030 0.198 RESID 6 (K): -0.630 0.249 1.542 0.195 -1.168 -0.339 RESID 7 (T): -5.769 0.379 0.979 -2.259 0.426 -0.295 RESID 8 (L): -1.715 0.194 0.990 0.531 0.166 0.473 RESID 9 (T): -1.913 -0.001 0.924 -0.131 0.313 -0.080 RESID 10 (G): -1.649 ----- 1.067 0.296 ----- -0.353 RESID 11 (K): -1.652 -0.218 1.195 -0.141 -0.133 -0.984 RESID 12 (T): 0.305 -0.335 -0.003 1.109 -0.610 0.276 RESID 13 (I): 6.437 -0.257 0.095 1.038 -0.449 0.668 RESID 14 (T): 1.186 -0.040 -0.054 -0.909 0.112 0.164 RESID 15 (L): -1.942 -0.008 -0.678 -1.002 2.706 0.008 RESID 16 (E): -1.490 -0.416 -0.141 -0.859 -1.665 -0.517 RESID 17 (V): -0.979 -0.043 -0.241 -0.230 1.181 0.082 RESID 18 (E): -1.245 0.227 0.392 0.470 -0.702 -0.108 RESID 19 (P): ----- -0.345 -1.620 1.048 -0.077 ----- RESID 20 (S): -9.365 -0.053 0.581 -0.478 0.727 -1.116 RESID 21 (D): -1.587 -0.007 0.693 0.837 -0.757 0.004 RESID 22 (T): -4.653 0.336 0.266 -2.275 0.632 -0.304 RESID 23 (I): -1.285 -0.119 1.393 -0.455 -1.845 -0.241 RESID 24 (E): 0.133 -0.029 0.020 0.471 -1.281 1.554 RESID 25 (N): 2.118 0.017 0.502 -0.064 -0.328 0.388 RESID 26 (V): 1.059 -0.282 -0.008 1.273 -0.335 -0.249 RESID 27 (K): -0.639 0.339 1.706 -0.341 1.460 -0.064 RESID 28 (A): 2.464 -0.052 1.187 0.284 -0.628 0.194 RESID 29 (K): 1.078 0.100 1.441 1.138 1.246 0.350 RESID 30 (I): 0.920 -0.219 1.057 0.860 -0.842 0.353 RESID 31 (Q): 2.298 -0.259 0.857 1.228 -0.287 0.700 RESID 32 (D): 0.671 -0.044 -0.901 0.420 -0.278 0.255 RESID 33 (K): -3.466 0.097 -0.725 -0.308 1.023 -0.017 RESID 34 (E): -0.802 0.184 0.270 -0.801 1.290 0.708 RESID 35 (G): 0.356 ----- -0.135 0.575 ----- 0.323 RESID 36 (I): -2.897 0.020 -0.608 -0.155 1.997 -1.591 RESID 37 (P): ----- -0.215 0.838 0.126 1.085 ----- RESID 38 (P): ----- -0.121 -0.473 0.394 1.080 ----- RESID 39 (D): -3.276 -0.026 -0.187 -0.570 -1.037 -0.199 RESID 40 (Q): 0.273 0.042 0.188 0.004 0.479 0.181 RESID 41 (Q): -1.399 -0.112 1.720 0.744 1.716 0.172 RESID 42 (R): -2.833 -0.145 -0.013 0.229 -0.832 0.430 RESID 43 (L): -3.282 ----- -0.564 -0.734 1.918 -0.107 RESID 44 (I): 3.416 -0.084 2.473 -0.512 0.113 0.206 RESID 45 (F): -2.229 -0.084 -0.747 0.817 0.259 -0.330 RESID 46 (A): 2.847 -0.023 -0.385 -0.496 0.006 0.368 RESID 47 (G): -1.878 ----- -0.648 0.040 ----- -0.363 RESID 48 (K): 0.077 -0.026 -0.934 -0.364 0.110 -0.065 RESID 49 (Q): -0.661 0.131 -0.264 -0.732 -0.374 -0.000 RESID 50 (L): -1.698 -0.090 0.605 -0.010 -0.671 -0.300 RESID 51 (E): -0.287 -0.107 -0.904 0.749 -1.010 0.151 RESID 52 (D): -4.065 -0.040 -0.753 -0.622 -0.072 -0.684 RESID 53 (G): -0.834 ----- 0.172 -0.338 ----- 0.805 RESID 54 (R): -2.428 0.392 -0.542 -1.915 1.625 -0.126 RESID 55 (T): -3.461 0.161 0.366 -0.174 1.279 -0.244 RESID 56 (L): -3.057 0.099 1.786 0.208 -0.991 -0.030 RESID 57 (S): -1.581 0.241 2.077 -1.253 -0.207 -0.017 RESID 58 (D): 2.521 -0.098 -0.490 0.779 -0.312 0.283 RESID 59 (Y): -1.347 0.264 -0.171 0.165 2.159 -0.087 RESID 60 (N): 1.550 -0.055 -0.267 0.035 0.670 0.508 RESID 61 (I): -0.991 -0.457 -0.833 0.576 -1.488 -0.755 RESID 62 (Q): -0.967 -0.269 0.478 0.399 0.137 -0.322 RESID 63 (K): -0.704 -0.116 -0.866 -0.089 0.822 0.029 RESID 64 (E): -5.649 -0.052 -0.968 0.074 -2.646 0.456 RESID 65 (S): -0.586 0.165 -2.008 0.585 0.567 0.358 RESID 66 (T): -3.479 -0.083 -0.039 0.932 -0.505 0.138 RESID 67 (L): -0.526 0.279 0.562 -0.019 -0.263 0.355 RESID 68 (H): -1.794 -0.058 -1.266 -0.111 -1.012 0.503 RESID 69 (L): -1.935 0.354 0.672 -0.478 0.637 -0.655 RESID 70 (V): 0.654 -0.078 -0.680 -0.359 0.453 0.116 RESID 71 (L): -1.849 0.362 1.056 -0.148 -0.775 -0.287 RESID 72 (R): 3.934 -0.360 -0.119 0.452 -0.606 0.067 DATA CS_STAT_INFO N RMS: 2.587 ppm Count: 68 Average Difference: 0.922 +/- 2.435 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 74 Average Difference: -0.020 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.905 ppm Count: 71 Average Difference: -0.146 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 0.737 ppm Count: 71 Average Difference: 0.004 +/- 0.742 ppm DATA CS_STAT_INFO CB RMS: 1.026 ppm Count: 67 Average Difference: -0.082 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 68 Average Difference: -0.013 +/- 0.475 ppm ############################################################################ For conformer 271: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.433 2.787 RESID 2 (Q): HA 5.249 5.249 5.384 -0.135 RESID 2 (Q): C 175.920 175.920 175.062 0.858 RESID 2 (Q): CA 55.080 55.080 54.602 0.478 RESID 2 (Q): CB 30.760 30.760 30.130 0.630 RESID 2 (Q): H 8.900 8.900 8.611 0.289 RESID 3 (I): N 115.340 115.340 113.904 1.436 RESID 3 (I): HA 4.213 4.213 4.387 -0.174 RESID 3 (I): C 172.450 172.450 173.675 -1.225 RESID 3 (I): CA 59.570 59.570 58.679 0.890 RESID 3 (I): CB 42.210 42.210 42.152 0.058 RESID 3 (I): H 8.320 8.320 8.437 -0.117 RESID 4 (F): N 118.110 118.110 118.888 -0.778 RESID 4 (F): HA 5.630 5.630 5.201 0.429 RESID 4 (F): C 175.320 175.320 174.682 0.638 RESID 4 (F): CA 55.210 55.210 55.806 -0.596 RESID 4 (F): CB 41.480 41.480 40.505 0.975 RESID 4 (F): H 8.610 8.610 8.585 0.025 RESID 5 (V): N 121.000 121.000 124.893 -3.893 RESID 5 (V): HA 4.725 4.725 4.451 0.274 RESID 5 (V): C 174.870 174.870 174.302 0.568 RESID 5 (V): CA 60.620 60.620 61.921 -1.301 RESID 5 (V): CB 34.230 34.230 34.059 0.170 RESID 5 (V): H 9.300 9.300 9.272 0.028 RESID 6 (K): N 127.520 127.520 128.188 -0.668 RESID 6 (K): HA 5.367 5.367 5.395 -0.028 RESID 6 (K): C 177.140 177.140 176.075 1.065 RESID 6 (K): CA 54.520 54.520 54.075 0.445 RESID 6 (K): CB 35.050 35.050 36.285 -1.235 RESID 6 (K): H 8.820 8.820 9.405 -0.585 RESID 7 (T): N 115.400 115.400 117.586 -2.186 RESID 7 (T): HA 4.970 4.970 4.728 0.242 RESID 7 (T): C 176.910 176.910 176.413 0.497 RESID 7 (T): CA 60.470 60.470 60.971 -0.501 RESID 7 (T): CB 70.630 70.630 70.672 -0.042 RESID 7 (T): H 8.730 8.730 8.739 -0.009 RESID 8 (L): N 121.330 121.330 123.957 -2.627 RESID 8 (L): HA 4.310 4.310 4.249 0.061 RESID 8 (L): C 178.800 178.800 178.009 0.791 RESID 8 (L): CA 57.580 57.580 58.046 -0.466 RESID 8 (L): CB 41.970 41.970 42.013 -0.043 RESID 8 (L): H 9.100 9.100 9.075 0.025 RESID 9 (T): N 105.590 105.590 108.269 -2.679 RESID 9 (T): HA 4.428 4.428 4.307 0.121 RESID 9 (T): C 175.520 175.520 175.605 -0.085 RESID 9 (T): CA 61.400 61.400 62.119 -0.719 RESID 9 (T): CB 69.140 69.140 69.391 -0.251 RESID 9 (T): H 7.630 7.630 7.648 -0.018 RESID 10 (G): N 108.890 108.890 112.024 -3.134 RESID 10 (G): C 174.070 174.070 173.605 0.465 RESID 10 (G): CA 45.460 45.460 44.924 0.536 RESID 10 (G): H 7.810 7.810 8.072 -0.262 RESID 11 (K): N 121.600 121.600 121.906 -0.306 RESID 11 (K): HA 4.361 4.361 4.465 -0.104 RESID 11 (K): C 175.940 175.940 175.061 0.879 RESID 11 (K): CA 56.280 56.280 56.305 -0.025 RESID 11 (K): CB 33.200 33.200 33.835 -0.635 RESID 11 (K): H 7.280 7.280 7.995 -0.715 RESID 12 (T): N 120.440 120.440 119.981 0.459 RESID 12 (T): HA 5.046 5.046 5.332 -0.286 RESID 12 (T): C 174.320 174.320 174.544 -0.224 RESID 12 (T): CA 62.390 62.390 61.325 1.065 RESID 12 (T): CB 69.910 69.910 70.284 -0.374 RESID 12 (T): H 8.650 8.650 8.171 0.479 RESID 13 (I): N 127.110 127.110 123.178 3.932 RESID 13 (I): HA 4.544 4.544 4.752 -0.208 RESID 13 (I): C 175.220 175.220 174.661 0.559 RESID 13 (I): CA 59.980 59.980 59.647 0.333 RESID 13 (I): CB 40.950 40.950 40.548 0.402 RESID 13 (I): H 9.450 9.450 8.964 0.486 RESID 14 (T): N 121.520 121.520 122.991 -1.471 RESID 14 (T): HA 4.964 4.964 5.322 -0.358 RESID 14 (T): C 173.790 173.790 174.159 -0.369 RESID 14 (T): CA 61.940 61.940 62.170 -0.230 RESID 14 (T): CB 69.650 69.650 69.860 -0.210 RESID 14 (T): H 8.710 8.710 8.446 0.264 RESID 15 (L): N 124.800 124.800 127.518 -2.718 RESID 15 (L): HA 4.780 4.780 4.678 0.102 RESID 15 (L): C 174.670 174.670 175.220 -0.550 RESID 15 (L): CA 52.830 52.830 53.841 -1.011 RESID 15 (L): CB 47.070 47.070 46.336 0.734 RESID 15 (L): H 8.710 8.710 8.676 0.034 RESID 16 (E): N 122.160 122.160 123.728 -1.568 RESID 16 (E): HA 4.917 4.917 4.753 0.164 RESID 16 (E): C 175.860 175.860 175.344 0.516 RESID 16 (E): CA 54.820 54.820 55.861 -1.041 RESID 16 (E): CB 29.450 29.450 30.625 -1.175 RESID 16 (E): H 8.140 8.140 8.759 -0.619 RESID 17 (V): N 117.210 117.210 118.756 -1.546 RESID 17 (V): HA 4.714 4.714 5.011 -0.297 RESID 17 (V): C 174.160 174.160 174.879 -0.719 RESID 17 (V): CA 58.430 58.430 58.785 -0.355 RESID 17 (V): CB 36.400 36.400 35.199 1.201 RESID 17 (V): H 8.900 8.900 8.797 0.103 RESID 18 (E): N 118.990 118.990 123.344 -4.354 RESID 18 (E): HA 5.079 5.079 4.747 0.332 RESID 18 (E): C 176.160 176.160 175.373 0.787 RESID 18 (E): CA 52.720 52.720 52.956 -0.236 RESID 18 (E): CB 30.310 30.310 29.952 0.358 RESID 18 (E): H 8.640 8.640 8.526 0.114 RESID 19 (P): HA 4.141 4.141 4.295 -0.154 RESID 19 (P): C 175.310 175.310 177.474 -2.164 RESID 19 (P): CA 65.470 65.470 65.428 0.042 RESID 19 (P): CB 31.950 31.950 31.939 0.011 RESID 20 (S): N 103.400 103.400 108.775 -5.375 RESID 20 (S): HA 4.370 4.370 4.367 0.003 RESID 20 (S): C 174.660 174.660 174.559 0.101 RESID 20 (S): CA 57.400 57.400 58.468 -1.068 RESID 20 (S): CB 63.370 63.370 63.145 0.225 RESID 20 (S): H 7.040 7.040 7.928 -0.888 RESID 21 (D): N 123.480 123.480 125.097 -1.617 RESID 21 (D): HA 4.695 4.695 4.651 0.044 RESID 21 (D): C 176.360 176.360 176.384 -0.024 RESID 21 (D): CA 55.700 55.700 55.412 0.288 RESID 21 (D): CB 40.800 40.800 41.345 -0.545 RESID 21 (D): H 8.030 8.030 7.758 0.272 RESID 22 (T): N 108.800 108.800 114.550 -5.750 RESID 22 (T): HA 4.920 4.920 4.854 0.066 RESID 22 (T): C 176.750 176.750 176.024 0.726 RESID 22 (T): CA 59.690 59.690 61.852 -2.162 RESID 22 (T): CB 71.200 71.200 70.793 0.407 RESID 22 (T): H 7.900 7.900 8.164 -0.264 RESID 23 (I): N 121.190 121.190 122.355 -1.165 RESID 23 (I): HA 3.657 3.657 3.778 -0.121 RESID 23 (I): C 179.040 179.040 177.825 1.215 RESID 23 (I): CA 62.260 62.260 61.902 0.358 RESID 23 (I): CB 34.350 34.350 36.303 -1.954 RESID 23 (I): H 8.560 8.560 8.664 -0.104 RESID 24 (E): N 120.830 120.830 121.049 -0.219 RESID 24 (E): HA 3.917 3.917 3.820 0.097 RESID 24 (E): C 178.640 178.640 178.694 -0.054 RESID 24 (E): CA 60.220 60.220 60.044 0.176 RESID 24 (E): CB 28.280 28.280 29.425 -1.145 RESID 24 (E): H 9.760 9.760 8.432 1.328 RESID 25 (N): N 120.570 120.570 117.543 3.027 RESID 25 (N): HA 4.525 4.525 4.555 -0.030 RESID 25 (N): C 178.380 178.380 177.866 0.514 RESID 25 (N): CA 56.060 56.060 55.984 0.076 RESID 25 (N): CB 38.450 38.450 38.860 -0.410 RESID 25 (N): H 7.920 7.920 7.528 0.392 RESID 26 (V): N 121.710 121.710 120.415 1.295 RESID 26 (V): HA 3.397 3.397 3.603 -0.206 RESID 26 (V): C 177.950 177.950 177.737 0.213 RESID 26 (V): CA 67.660 67.660 66.597 1.062 RESID 26 (V): CB 30.840 30.840 31.361 -0.521 RESID 26 (V): H 8.070 8.070 8.076 -0.006 RESID 27 (K): N 118.860 118.860 119.754 -0.894 RESID 27 (K): HA 4.580 4.580 4.297 0.283 RESID 27 (K): C 180.550 180.550 178.850 1.700 RESID 27 (K): CA 59.250 59.250 59.157 0.093 RESID 27 (K): CB 33.730 33.730 32.227 1.504 RESID 27 (K): H 8.560 8.560 8.031 0.529 RESID 28 (A): N 123.440 123.440 123.267 0.173 RESID 28 (A): HA 4.160 4.160 4.116 0.044 RESID 28 (A): C 180.300 180.300 179.242 1.058 RESID 28 (A): CA 55.370 55.370 55.051 0.319 RESID 28 (A): CB 17.710 17.710 18.476 -0.766 RESID 28 (A): H 8.060 8.060 8.224 -0.164 RESID 29 (K): N 119.940 119.940 118.889 1.051 RESID 29 (K): HA 4.207 4.207 4.041 0.166 RESID 29 (K): C 180.320 180.320 179.296 1.024 RESID 29 (K): CA 59.650 59.650 59.175 0.476 RESID 29 (K): CB 33.290 33.290 32.440 0.851 RESID 29 (K): H 7.850 7.850 7.919 -0.069 RESID 30 (I): N 121.080 121.080 120.309 0.771 RESID 30 (I): HA 3.507 3.507 3.595 -0.088 RESID 30 (I): C 178.310 178.310 177.268 1.042 RESID 30 (I): CA 66.150 66.150 65.296 0.854 RESID 30 (I): CB 36.800 36.800 37.822 -1.022 RESID 30 (I): H 8.280 8.280 8.088 0.192 RESID 31 (Q): N 123.490 123.490 120.292 3.198 RESID 31 (Q): HA 3.829 3.829 4.005 -0.176 RESID 31 (Q): C 178.890 178.890 178.255 0.635 RESID 31 (Q): CA 60.000 60.000 59.118 0.882 RESID 31 (Q): CB 27.720 27.720 28.479 -0.759 RESID 31 (Q): H 8.580 8.580 7.775 0.805 RESID 32 (D): N 119.360 119.360 118.989 0.371 RESID 32 (D): HA 4.354 4.354 4.379 -0.025 RESID 32 (D): C 177.250 177.250 177.782 -0.532 RESID 32 (D): CA 57.190 57.190 56.884 0.306 RESID 32 (D): CB 40.580 40.580 40.736 -0.156 RESID 32 (D): H 8.010 8.010 7.901 0.109 RESID 33 (K): N 115.130 115.130 117.874 -2.744 RESID 33 (K): HA 4.337 4.337 4.304 0.033 RESID 33 (K): C 177.870 177.870 178.241 -0.371 RESID 33 (K): CA 58.050 58.050 57.923 0.126 RESID 33 (K): CB 34.170 34.170 33.042 1.128 RESID 33 (K): H 7.430 7.430 7.632 -0.202 RESID 34 (E): N 113.870 113.870 114.627 -0.757 RESID 34 (E): HA 4.625 4.625 4.473 0.152 RESID 34 (E): C 177.840 177.840 177.720 0.120 RESID 34 (E): CA 55.170 55.170 55.771 -0.601 RESID 34 (E): CB 32.660 32.660 31.021 1.639 RESID 34 (E): H 8.740 8.740 8.096 0.644 RESID 35 (G): N 108.650 108.650 109.668 -1.018 RESID 35 (G): C 173.960 173.960 174.224 -0.264 RESID 35 (G): CA 46.080 46.080 45.859 0.221 RESID 35 (G): H 8.530 8.530 8.226 0.304 RESID 36 (I): N 119.880 119.880 121.985 -2.105 RESID 36 (I): HA 4.445 4.445 4.353 0.092 RESID 36 (I): C 173.590 173.590 174.469 -0.879 RESID 36 (I): CA 57.750 57.750 57.469 0.281 RESID 36 (I): CB 40.580 40.580 39.327 1.253 RESID 36 (I): H 6.150 6.150 7.568 -1.418 RESID 37 (P): HA 4.634 4.634 4.663 -0.029 RESID 37 (P): C 176.940 176.940 176.058 0.882 RESID 37 (P): CA 61.660 61.660 61.212 0.449 RESID 37 (P): CB 31.850 31.850 31.004 0.846 RESID 38 (P): HA 4.117 4.117 4.096 0.021 RESID 38 (P): C 178.320 178.320 178.643 -0.323 RESID 38 (P): CA 66.260 66.260 65.779 0.481 RESID 38 (P): CB 32.890 32.890 31.815 1.075 RESID 39 (D): N 113.380 113.380 115.932 -2.552 RESID 39 (D): HA 4.430 4.430 4.378 0.052 RESID 39 (D): C 177.090 177.090 177.355 -0.265 RESID 39 (D): CA 55.640 55.640 56.525 -0.885 RESID 39 (D): CB 39.540 39.540 40.387 -0.847 RESID 39 (D): H 8.550 8.550 8.618 -0.068 RESID 40 (Q): N 116.780 116.780 116.409 0.371 RESID 40 (Q): HA 4.464 4.464 4.397 0.067 RESID 40 (Q): C 175.380 175.380 175.687 -0.307 RESID 40 (Q): CA 55.640 55.640 55.307 0.333 RESID 40 (Q): CB 30.140 30.140 29.035 1.105 RESID 40 (Q): H 7.820 7.820 7.987 -0.167 RESID 41 (Q): N 117.720 117.720 119.565 -1.845 RESID 41 (Q): HA 4.244 4.244 4.553 -0.309 RESID 41 (Q): C 176.300 176.300 174.854 1.446 RESID 41 (Q): CA 56.470 56.470 55.779 0.691 RESID 41 (Q): CB 31.650 31.650 30.725 0.925 RESID 41 (Q): H 7.480 7.480 7.308 0.172 RESID 42 (R): N 122.680 122.680 123.049 -0.369 RESID 42 (R): HA 4.500 4.500 4.647 -0.147 RESID 42 (R): C 174.050 174.050 174.071 -0.021 RESID 42 (R): CA 55.050 55.050 55.173 -0.123 RESID 42 (R): CB 31.750 31.750 33.879 -2.129 RESID 42 (R): H 8.530 8.530 8.598 -0.068 RESID 43 (L): N 124.040 124.040 123.976 0.064 RESID 43 (L): C 175.290 175.290 175.845 -0.555 RESID 43 (L): CA 52.980 52.980 53.468 -0.488 RESID 43 (L): CB 45.790 45.790 44.845 0.945 RESID 43 (L): H 8.820 8.820 8.779 0.041 RESID 44 (I): N 121.920 121.920 120.855 1.065 RESID 44 (I): HA 4.992 4.992 5.192 -0.200 RESID 44 (I): C 176.060 176.060 174.429 1.631 RESID 44 (I): CA 58.980 58.980 60.183 -1.203 RESID 44 (I): CB 41.420 41.420 41.656 -0.236 RESID 44 (I): H 9.030 9.030 8.652 0.378 RESID 45 (F): N 125.390 125.390 125.890 -0.500 RESID 45 (F): HA 5.045 5.045 4.985 0.060 RESID 45 (F): C 174.470 174.470 174.474 -0.004 RESID 45 (F): CA 57.020 57.020 57.104 -0.084 RESID 45 (F): CB 43.760 43.760 43.346 0.414 RESID 45 (F): H 8.830 8.830 8.854 -0.024 RESID 46 (A): N 132.200 132.200 127.566 4.634 RESID 46 (A): HA 3.690 3.690 3.729 -0.039 RESID 46 (A): C 177.290 177.290 177.726 -0.436 RESID 46 (A): CA 52.540 52.540 53.019 -0.479 RESID 46 (A): CB 16.570 16.570 17.056 -0.486 RESID 46 (A): H 8.810 8.810 8.327 0.483 RESID 47 (G): N 102.340 102.340 102.639 -0.299 RESID 47 (G): C 173.810 173.810 174.130 -0.320 RESID 47 (G): CA 45.350 45.350 44.907 0.443 RESID 47 (G): H 8.130 8.130 8.566 -0.436 RESID 48 (K): N 121.570 121.570 119.801 1.769 RESID 48 (K): HA 4.622 4.622 4.714 -0.092 RESID 48 (K): C 174.700 174.700 175.202 -0.502 RESID 48 (K): CA 54.550 54.550 54.531 0.019 RESID 48 (K): CB 34.530 34.530 34.620 -0.090 RESID 48 (K): H 7.980 7.980 7.687 0.293 RESID 49 (Q): N 122.410 122.410 121.609 0.801 RESID 49 (Q): HA 4.560 4.560 4.680 -0.120 RESID 49 (Q): C 175.670 175.670 176.012 -0.342 RESID 49 (Q): CA 55.740 55.740 55.987 -0.247 RESID 49 (Q): CB 29.000 29.000 29.427 -0.427 RESID 49 (Q): H 8.600 8.600 8.540 0.060 RESID 50 (L): N 125.520 125.520 126.956 -1.436 RESID 50 (L): HA 4.090 4.090 3.634 0.456 RESID 50 (L): C 176.660 176.660 175.960 0.700 RESID 50 (L): CA 54.240 54.240 54.171 0.069 RESID 50 (L): CB 41.570 41.570 41.793 -0.223 RESID 50 (L): H 8.530 8.530 8.403 0.127 RESID 51 (E): N 122.940 122.940 123.592 -0.652 RESID 51 (E): HA 4.488 4.488 4.356 0.132 RESID 51 (E): C 175.870 175.870 176.582 -0.712 RESID 51 (E): CA 55.960 55.960 55.172 0.788 RESID 51 (E): CB 31.570 31.570 31.728 -0.158 RESID 51 (E): H 8.400 8.400 7.902 0.498 RESID 52 (D): N 120.030 120.030 127.429 -7.399 RESID 52 (D): HA 4.359 4.359 4.299 0.060 RESID 52 (D): C 177.330 177.330 177.463 -0.133 RESID 52 (D): CA 56.960 56.960 58.148 -1.188 RESID 52 (D): CB 40.850 40.850 40.708 0.142 RESID 52 (D): H 8.160 8.160 8.706 -0.546 RESID 53 (G): N 106.660 106.660 105.366 1.294 RESID 53 (G): C 174.870 174.870 174.251 0.619 RESID 53 (G): CA 45.170 45.170 44.846 0.323 RESID 53 (G): H 9.390 9.390 8.471 0.919 RESID 54 (R): N 119.050 119.050 120.695 -1.645 RESID 54 (R): HA 4.695 4.695 4.849 -0.154 RESID 54 (R): C 175.350 175.350 175.535 -0.185 RESID 54 (R): CA 54.390 54.390 54.417 -0.027 RESID 54 (R): CB 32.650 32.650 33.571 -0.921 RESID 54 (R): H 7.460 7.460 7.529 -0.069 RESID 55 (T): N 108.400 108.400 111.415 -3.015 RESID 55 (T): HA 5.240 5.240 4.999 0.241 RESID 55 (T): C 176.560 176.560 176.661 -0.101 RESID 55 (T): CA 59.690 59.690 60.112 -0.423 RESID 55 (T): CB 72.260 72.260 71.423 0.837 RESID 55 (T): H 8.730 8.730 9.390 -0.660 RESID 56 (L): N 117.920 117.920 121.825 -3.905 RESID 56 (L): HA 4.060 4.060 3.837 0.223 RESID 56 (L): C 180.810 180.810 179.053 1.757 RESID 56 (L): CA 58.710 58.710 58.542 0.168 RESID 56 (L): CB 40.370 40.370 41.256 -0.886 RESID 56 (L): H 8.140 8.140 8.924 -0.784 RESID 57 (S): N 113.330 113.330 113.318 0.012 RESID 57 (S): HA 4.370 4.370 4.271 0.099 RESID 57 (S): C 178.310 178.310 176.857 1.453 RESID 57 (S): CA 61.080 61.080 61.394 -0.314 RESID 57 (S): CB 62.530 62.530 62.604 -0.074 RESID 57 (S): H 8.470 8.470 8.269 0.201 RESID 58 (D): N 124.190 124.190 124.202 -0.012 RESID 58 (D): HA 4.296 4.296 4.365 -0.069 RESID 58 (D): C 177.400 177.400 177.330 0.070 RESID 58 (D): CA 57.180 57.180 56.909 0.271 RESID 58 (D): CB 40.100 40.100 40.541 -0.441 RESID 58 (D): H 7.930 7.930 7.817 0.113 RESID 59 (Y): N 115.510 115.510 117.460 -1.950 RESID 59 (Y): HA 4.670 4.670 4.454 0.216 RESID 59 (Y): C 174.700 174.700 174.689 0.011 RESID 59 (Y): CA 58.250 58.250 59.104 -0.854 RESID 59 (Y): CB 40.070 40.070 39.219 0.851 RESID 59 (Y): H 7.250 7.250 7.882 -0.632 RESID 60 (N): N 115.900 115.900 117.500 -1.600 RESID 60 (N): HA 4.355 4.355 4.507 -0.152 RESID 60 (N): C 174.340 174.340 174.143 0.197 RESID 60 (N): CA 54.120 54.120 54.076 0.044 RESID 60 (N): CB 37.410 37.410 36.940 0.470 RESID 60 (N): H 8.150 8.150 8.079 0.071 RESID 61 (I): N 118.600 118.600 121.675 -3.075 RESID 61 (I): HA 3.393 3.393 4.402 -1.009 RESID 61 (I): C 174.610 174.610 174.983 -0.373 RESID 61 (I): CA 62.420 62.420 60.786 1.633 RESID 61 (I): CB 36.740 36.740 40.201 -3.461 RESID 61 (I): H 7.250 7.250 8.588 -1.338 RESID 62 (Q): N 124.740 124.740 124.025 0.715 RESID 62 (Q): HA 4.506 4.506 4.800 -0.294 RESID 62 (Q): C 175.970 175.970 175.719 0.251 RESID 62 (Q): CA 53.660 53.660 53.691 -0.031 RESID 62 (Q): CB 31.650 31.650 32.323 -0.673 RESID 62 (Q): H 7.610 7.610 8.357 -0.747 RESID 63 (K): N 120.300 120.300 120.447 -0.147 RESID 63 (K): HA 4.001 4.001 4.063 -0.062 RESID 63 (K): C 175.810 175.810 176.727 -0.917 RESID 63 (K): CA 57.790 57.790 57.595 0.195 RESID 63 (K): CB 32.650 32.650 32.002 0.648 RESID 63 (K): H 8.490 8.490 8.548 -0.058 RESID 64 (E): N 113.950 113.950 119.771 -5.821 RESID 64 (E): HA 3.465 3.465 3.685 -0.220 RESID 64 (E): C 175.250 175.250 176.469 -1.219 RESID 64 (E): CA 57.890 57.890 57.866 0.024 RESID 64 (E): CB 25.900 25.900 28.504 -2.604 RESID 64 (E): H 9.280 9.280 8.839 0.441 RESID 65 (S): N 114.730 114.730 116.324 -1.594 RESID 65 (S): HA 4.640 4.640 4.262 0.378 RESID 65 (S): C 172.160 172.160 173.703 -1.543 RESID 65 (S): CA 60.890 60.890 60.441 0.449 RESID 65 (S): CB 64.910 64.910 63.797 1.113 RESID 65 (S): H 7.670 7.670 7.420 0.250 RESID 66 (T): N 117.110 117.110 117.849 -0.739 RESID 66 (T): HA 5.270 5.270 5.233 0.037 RESID 66 (T): C 173.950 173.950 173.788 0.162 RESID 66 (T): CA 62.340 62.340 61.482 0.858 RESID 66 (T): CB 70.080 70.080 70.331 -0.251 RESID 66 (T): H 8.730 8.730 8.161 0.569 RESID 67 (L): N 127.110 127.110 127.290 -0.180 RESID 67 (L): HA 5.060 5.060 4.632 0.428 RESID 67 (L): C 175.770 175.770 175.468 0.302 RESID 67 (L): CA 53.900 53.900 53.597 0.303 RESID 67 (L): CB 44.260 44.260 44.005 0.255 RESID 67 (L): H 9.410 9.410 8.842 0.568 RESID 68 (H): N 118.380 118.380 122.592 -4.212 RESID 68 (H): HA 5.240 5.240 5.417 -0.177 RESID 68 (H): C 173.150 173.150 173.624 -0.474 RESID 68 (H): CA 55.000 55.000 53.822 1.178 RESID 68 (H): CB 30.530 30.530 31.996 -1.466 RESID 68 (H): H 9.230 9.230 8.929 0.301 RESID 69 (L): N 124.460 124.460 130.438 -5.978 RESID 69 (L): HA 5.190 5.190 4.695 0.495 RESID 69 (L): C 175.270 175.270 174.138 1.132 RESID 69 (L): CA 53.890 53.890 53.774 0.116 RESID 69 (L): CB 44.380 44.380 44.579 -0.199 RESID 69 (L): H 8.340 8.340 8.600 -0.260 RESID 70 (V): N 126.940 126.940 123.633 3.307 RESID 70 (V): HA 4.350 4.350 4.520 -0.170 RESID 70 (V): C 174.000 174.000 173.372 0.628 RESID 70 (V): CA 60.800 60.800 59.799 1.001 RESID 70 (V): CB 34.910 34.910 35.324 -0.414 RESID 70 (V): H 9.200 9.200 8.636 0.564 RESID 71 (L): N 123.130 123.130 125.059 -1.929 RESID 71 (L): HA 5.060 5.060 5.164 -0.104 RESID 71 (L): C 177.830 177.830 177.670 0.160 RESID 71 (L): CA 53.940 53.940 52.855 1.085 RESID 71 (L): CB 42.850 42.850 42.851 -0.001 RESID 71 (L): H 8.120 8.120 8.431 -0.311 RESID 72 (R): N 123.490 123.490 124.156 -0.666 RESID 72 (R): HA 4.301 4.301 4.393 -0.092 RESID 72 (R): C 175.350 175.350 176.123 -0.773 RESID 72 (R): CA 55.610 55.610 55.793 -0.183 RESID 72 (R): CB 31.350 31.350 30.885 0.465 RESID 72 (R): H 8.580 8.580 8.583 -0.003 N HA C CA CB H RESID 3 (I): 1.436 -0.174 -1.225 0.890 0.058 -0.117 RESID 4 (F): -0.778 0.429 0.638 -0.596 0.975 0.025 RESID 5 (V): -3.893 0.274 0.568 -1.301 0.170 0.028 RESID 6 (K): -0.668 -0.028 1.065 0.445 -1.235 -0.585 RESID 7 (T): -2.186 0.242 0.497 -0.501 -0.042 -0.009 RESID 8 (L): -2.627 0.061 0.791 -0.466 -0.043 0.025 RESID 9 (T): -2.679 0.121 -0.085 -0.719 -0.251 -0.018 RESID 10 (G): -3.134 ----- 0.465 0.536 ----- -0.262 RESID 11 (K): -0.306 -0.104 0.879 -0.025 -0.635 -0.715 RESID 12 (T): 0.459 -0.286 -0.224 1.065 -0.374 0.479 RESID 13 (I): 3.932 -0.208 0.559 0.333 0.402 0.486 RESID 14 (T): -1.471 -0.358 -0.369 -0.230 -0.210 0.264 RESID 15 (L): -2.718 0.102 -0.550 -1.011 0.734 0.034 RESID 16 (E): -1.568 0.164 0.516 -1.041 -1.175 -0.619 RESID 17 (V): -1.546 -0.297 -0.719 -0.355 1.201 0.103 RESID 18 (E): -4.354 0.332 0.787 -0.236 0.358 0.114 RESID 19 (P): ----- -0.154 -2.164 0.042 0.011 ----- RESID 20 (S): -5.375 0.003 0.101 -1.068 0.225 -0.888 RESID 21 (D): -1.617 0.044 -0.024 0.288 -0.545 0.272 RESID 22 (T): -5.750 0.066 0.726 -2.162 0.407 -0.264 RESID 23 (I): -1.165 -0.121 1.215 0.358 -1.954 -0.104 RESID 24 (E): -0.219 0.097 -0.054 0.176 -1.145 1.328 RESID 25 (N): 3.027 -0.030 0.514 0.076 -0.410 0.392 RESID 26 (V): 1.295 -0.206 0.213 1.062 -0.521 -0.006 RESID 27 (K): -0.894 0.283 1.700 0.093 1.504 0.529 RESID 28 (A): 0.173 0.044 1.058 0.319 -0.766 -0.164 RESID 29 (K): 1.051 0.166 1.024 0.476 0.851 -0.069 RESID 30 (I): 0.771 -0.088 1.042 0.854 -1.022 0.192 RESID 31 (Q): 3.198 -0.176 0.635 0.882 -0.759 0.805 RESID 32 (D): 0.371 -0.025 -0.532 0.306 -0.156 0.109 RESID 33 (K): -2.744 0.033 -0.371 0.126 1.128 -0.202 RESID 34 (E): -0.757 0.152 0.120 -0.601 1.639 0.644 RESID 35 (G): -1.018 ----- -0.264 0.221 ----- 0.304 RESID 36 (I): -2.105 0.092 -0.879 0.281 1.253 -1.418 RESID 37 (P): ----- -0.029 0.882 0.449 0.846 ----- RESID 38 (P): ----- 0.021 -0.323 0.481 1.075 ----- RESID 39 (D): -2.552 0.052 -0.265 -0.885 -0.847 -0.068 RESID 40 (Q): 0.371 0.067 -0.307 0.333 1.105 -0.167 RESID 41 (Q): -1.845 -0.309 1.446 0.691 0.925 0.172 RESID 42 (R): -0.369 -0.147 -0.021 -0.123 -2.129 -0.068 RESID 43 (L): 0.064 ----- -0.555 -0.488 0.945 0.041 RESID 44 (I): 1.065 -0.200 1.631 -1.203 -0.236 0.378 RESID 45 (F): -0.500 0.060 -0.004 -0.084 0.414 -0.024 RESID 46 (A): 4.634 -0.039 -0.436 -0.479 -0.486 0.483 RESID 47 (G): -0.299 ----- -0.320 0.443 ----- -0.436 RESID 48 (K): 1.769 -0.092 -0.502 0.019 -0.090 0.293 RESID 49 (Q): 0.801 -0.120 -0.342 -0.247 -0.427 0.060 RESID 50 (L): -1.436 0.456 0.700 0.069 -0.223 0.127 RESID 51 (E): -0.652 0.132 -0.712 0.788 -0.158 0.498 RESID 52 (D): -7.399 0.060 -0.133 -1.188 0.142 -0.546 RESID 53 (G): 1.294 ----- 0.619 0.323 ----- 0.919 RESID 54 (R): -1.645 -0.154 -0.185 -0.027 -0.921 -0.069 RESID 55 (T): -3.015 0.241 -0.101 -0.423 0.837 -0.660 RESID 56 (L): -3.905 0.223 1.757 0.168 -0.886 -0.784 RESID 57 (S): 0.012 0.099 1.453 -0.314 -0.074 0.201 RESID 58 (D): -0.012 -0.069 0.070 0.271 -0.441 0.113 RESID 59 (Y): -1.950 0.216 0.011 -0.854 0.851 -0.632 RESID 60 (N): -1.600 -0.152 0.197 0.044 0.470 0.071 RESID 61 (I): -3.075 -1.009 -0.373 1.633 -3.461 -1.338 RESID 62 (Q): 0.715 -0.294 0.251 -0.031 -0.673 -0.747 RESID 63 (K): -0.147 -0.062 -0.917 0.195 0.648 -0.058 RESID 64 (E): -5.821 -0.220 -1.219 0.024 -2.604 0.441 RESID 65 (S): -1.594 0.378 -1.543 0.449 1.113 0.250 RESID 66 (T): -0.739 0.037 0.162 0.858 -0.251 0.569 RESID 67 (L): -0.180 0.428 0.302 0.303 0.255 0.568 RESID 68 (H): -4.212 -0.177 -0.474 1.178 -1.466 0.301 RESID 69 (L): -5.978 0.495 1.132 0.116 -0.199 -0.260 RESID 70 (V): 3.307 -0.170 0.628 1.001 -0.414 0.564 RESID 71 (L): -1.929 -0.104 0.160 1.085 -0.001 -0.311 RESID 72 (R): -0.666 -0.092 -0.773 -0.183 0.465 -0.003 DATA CS_STAT_INFO N RMS: 2.578 ppm Count: 68 Average Difference: 1.008 +/- 2.390 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 74 Average Difference: -0.024 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.787 ppm Count: 71 Average Difference: -0.147 +/- 0.779 ppm DATA CS_STAT_INFO CA RMS: 0.675 ppm Count: 71 Average Difference: -0.048 +/- 0.678 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 67 Average Difference: 0.084 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 68 Average Difference: -0.013 +/- 0.486 ppm ############################################################################ For conformer 272: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.019 3.201 RESID 2 (Q): HA 5.249 5.249 5.296 -0.047 RESID 2 (Q): C 175.920 175.920 175.632 0.288 RESID 2 (Q): CA 55.080 55.080 54.484 0.596 RESID 2 (Q): CB 30.760 30.760 30.029 0.731 RESID 2 (Q): H 8.900 8.900 8.391 0.509 RESID 3 (I): N 115.340 115.340 115.983 -0.643 RESID 3 (I): HA 4.213 4.213 4.336 -0.123 RESID 3 (I): C 172.450 172.450 173.169 -0.719 RESID 3 (I): CA 59.570 59.570 58.865 0.705 RESID 3 (I): CB 42.210 42.210 42.155 0.055 RESID 3 (I): H 8.320 8.320 8.655 -0.335 RESID 4 (F): N 118.110 118.110 118.702 -0.592 RESID 4 (F): HA 5.630 5.630 5.655 -0.025 RESID 4 (F): C 175.320 175.320 175.162 0.158 RESID 4 (F): CA 55.210 55.210 55.670 -0.460 RESID 4 (F): CB 41.480 41.480 41.763 -0.283 RESID 4 (F): H 8.610 8.610 7.926 0.684 RESID 5 (V): N 121.000 121.000 123.106 -2.106 RESID 5 (V): HA 4.725 4.725 4.554 0.171 RESID 5 (V): C 174.870 174.870 174.826 0.044 RESID 5 (V): CA 60.620 60.620 61.469 -0.849 RESID 5 (V): CB 34.230 34.230 33.458 0.772 RESID 5 (V): H 9.300 9.300 9.344 -0.044 RESID 6 (K): N 127.520 127.520 128.839 -1.319 RESID 6 (K): HA 5.367 5.367 5.139 0.228 RESID 6 (K): C 177.140 177.140 176.506 0.634 RESID 6 (K): CA 54.520 54.520 54.660 -0.140 RESID 6 (K): CB 35.050 35.050 34.782 0.268 RESID 6 (K): H 8.820 8.820 9.018 -0.198 RESID 7 (T): N 115.400 115.400 118.163 -2.763 RESID 7 (T): HA 4.970 4.970 4.443 0.527 RESID 7 (T): C 176.910 176.910 176.003 0.907 RESID 7 (T): CA 60.470 60.470 61.597 -1.127 RESID 7 (T): CB 70.630 70.630 70.209 0.421 RESID 7 (T): H 8.730 8.730 8.763 -0.033 RESID 8 (L): N 121.330 121.330 122.455 -1.125 RESID 8 (L): HA 4.310 4.310 4.515 -0.205 RESID 8 (L): C 178.800 178.800 177.820 0.980 RESID 8 (L): CA 57.580 57.580 57.240 0.340 RESID 8 (L): CB 41.970 41.970 42.146 -0.176 RESID 8 (L): H 9.100 9.100 8.747 0.353 RESID 9 (T): N 105.590 105.590 110.363 -4.773 RESID 9 (T): HA 4.428 4.428 4.297 0.131 RESID 9 (T): C 175.520 175.520 175.731 -0.211 RESID 9 (T): CA 61.400 61.400 61.886 -0.486 RESID 9 (T): CB 69.140 69.140 69.105 0.035 RESID 9 (T): H 7.630 7.630 7.590 0.040 RESID 10 (G): N 108.890 108.890 111.423 -2.533 RESID 10 (G): C 174.070 174.070 173.963 0.107 RESID 10 (G): CA 45.460 45.460 45.322 0.138 RESID 10 (G): H 7.810 7.810 8.172 -0.362 RESID 11 (K): N 121.600 121.600 121.296 0.304 RESID 11 (K): HA 4.361 4.361 4.278 0.083 RESID 11 (K): C 175.940 175.940 175.477 0.463 RESID 11 (K): CA 56.280 56.280 57.236 -0.956 RESID 11 (K): CB 33.200 33.200 33.258 -0.058 RESID 11 (K): H 7.280 7.280 7.610 -0.330 RESID 12 (T): N 120.440 120.440 119.356 1.084 RESID 12 (T): HA 5.046 5.046 5.165 -0.119 RESID 12 (T): C 174.320 174.320 174.292 0.028 RESID 12 (T): CA 62.390 62.390 61.861 0.529 RESID 12 (T): CB 69.910 69.910 69.866 0.044 RESID 12 (T): H 8.650 8.650 8.230 0.420 RESID 13 (I): N 127.110 127.110 122.559 4.551 RESID 13 (I): HA 4.544 4.544 4.736 -0.192 RESID 13 (I): C 175.220 175.220 174.479 0.741 RESID 13 (I): CA 59.980 59.980 59.329 0.651 RESID 13 (I): CB 40.950 40.950 41.467 -0.517 RESID 13 (I): H 9.450 9.450 9.275 0.175 RESID 14 (T): N 121.520 121.520 122.798 -1.278 RESID 14 (T): HA 4.964 4.964 5.096 -0.132 RESID 14 (T): C 173.790 173.790 173.439 0.351 RESID 14 (T): CA 61.940 61.940 62.494 -0.554 RESID 14 (T): CB 69.650 69.650 69.706 -0.056 RESID 14 (T): H 8.710 8.710 8.670 0.040 RESID 15 (L): N 124.800 124.800 126.245 -1.445 RESID 15 (L): HA 4.780 4.780 4.795 -0.015 RESID 15 (L): C 174.670 174.670 174.741 -0.071 RESID 15 (L): CA 52.830 52.830 53.611 -0.781 RESID 15 (L): CB 47.070 47.070 45.662 1.408 RESID 15 (L): H 8.710 8.710 9.182 -0.472 RESID 16 (E): N 122.160 122.160 123.171 -1.011 RESID 16 (E): HA 4.917 4.917 5.339 -0.422 RESID 16 (E): C 175.860 175.860 176.026 -0.166 RESID 16 (E): CA 54.820 54.820 55.287 -0.467 RESID 16 (E): CB 29.450 29.450 29.898 -0.448 RESID 16 (E): H 8.140 8.140 8.607 -0.467 RESID 17 (V): N 117.210 117.210 118.856 -1.646 RESID 17 (V): HA 4.714 4.714 4.835 -0.121 RESID 17 (V): C 174.160 174.160 174.510 -0.350 RESID 17 (V): CA 58.430 58.430 59.384 -0.954 RESID 17 (V): CB 36.400 36.400 35.530 0.870 RESID 17 (V): H 8.900 8.900 8.616 0.284 RESID 18 (E): N 118.990 118.990 120.640 -1.650 RESID 18 (E): HA 5.079 5.079 4.871 0.208 RESID 18 (E): C 176.160 176.160 175.873 0.287 RESID 18 (E): CA 52.720 52.720 52.573 0.147 RESID 18 (E): CB 30.310 30.310 30.143 0.167 RESID 18 (E): H 8.640 8.640 8.540 0.100 RESID 19 (P): HA 4.141 4.141 4.280 -0.139 RESID 19 (P): C 175.310 175.310 177.874 -2.564 RESID 19 (P): CA 65.470 65.470 65.399 0.071 RESID 19 (P): CB 31.950 31.950 31.964 -0.014 RESID 20 (S): N 103.400 103.400 109.650 -6.250 RESID 20 (S): HA 4.370 4.370 4.281 0.089 RESID 20 (S): C 174.660 174.660 174.741 -0.081 RESID 20 (S): CA 57.400 57.400 58.538 -1.138 RESID 20 (S): CB 63.370 63.370 62.614 0.756 RESID 20 (S): H 7.040 7.040 7.940 -0.900 RESID 21 (D): N 123.480 123.480 124.290 -0.810 RESID 21 (D): HA 4.695 4.695 4.769 -0.074 RESID 21 (D): C 176.360 176.360 176.207 0.153 RESID 21 (D): CA 55.700 55.700 54.716 0.984 RESID 21 (D): CB 40.800 40.800 41.927 -1.127 RESID 21 (D): H 8.030 8.030 8.051 -0.021 RESID 22 (T): N 108.800 108.800 113.375 -4.575 RESID 22 (T): HA 4.920 4.920 4.736 0.184 RESID 22 (T): C 176.750 176.750 176.474 0.276 RESID 22 (T): CA 59.690 59.690 61.257 -1.567 RESID 22 (T): CB 71.200 71.200 70.795 0.405 RESID 22 (T): H 7.900 7.900 8.153 -0.253 RESID 23 (I): N 121.190 121.190 123.710 -2.520 RESID 23 (I): HA 3.657 3.657 3.659 -0.002 RESID 23 (I): C 179.040 179.040 177.847 1.193 RESID 23 (I): CA 62.260 62.260 63.637 -1.377 RESID 23 (I): CB 34.350 34.350 36.408 -2.058 RESID 23 (I): H 8.560 8.560 8.513 0.047 RESID 24 (E): N 120.830 120.830 119.932 0.898 RESID 24 (E): HA 3.917 3.917 3.862 0.055 RESID 24 (E): C 178.640 178.640 178.500 0.140 RESID 24 (E): CA 60.220 60.220 59.660 0.560 RESID 24 (E): CB 28.280 28.280 28.787 -0.506 RESID 24 (E): H 9.760 9.760 8.690 1.070 RESID 25 (N): N 120.570 120.570 118.826 1.744 RESID 25 (N): HA 4.525 4.525 4.477 0.048 RESID 25 (N): C 178.380 178.380 177.781 0.599 RESID 25 (N): CA 56.060 56.060 55.723 0.337 RESID 25 (N): CB 38.450 38.450 38.171 0.279 RESID 25 (N): H 7.920 7.920 7.686 0.234 RESID 26 (V): N 121.710 121.710 119.617 2.093 RESID 26 (V): HA 3.397 3.397 3.649 -0.252 RESID 26 (V): C 177.950 177.950 177.867 0.083 RESID 26 (V): CA 67.660 67.660 66.246 1.414 RESID 26 (V): CB 30.840 30.840 30.953 -0.113 RESID 26 (V): H 8.070 8.070 8.066 0.004 RESID 27 (K): N 118.860 118.860 120.548 -1.688 RESID 27 (K): HA 4.580 4.580 4.210 0.370 RESID 27 (K): C 180.550 180.550 179.275 1.275 RESID 27 (K): CA 59.250 59.250 59.604 -0.354 RESID 27 (K): CB 33.730 33.730 32.197 1.533 RESID 27 (K): H 8.560 8.560 8.274 0.286 RESID 28 (A): N 123.440 123.440 122.938 0.502 RESID 28 (A): HA 4.160 4.160 4.061 0.099 RESID 28 (A): C 180.300 180.300 179.188 1.112 RESID 28 (A): CA 55.370 55.370 55.213 0.157 RESID 28 (A): CB 17.710 17.710 18.363 -0.653 RESID 28 (A): H 8.060 8.060 8.614 -0.554 RESID 29 (K): N 119.940 119.940 118.083 1.857 RESID 29 (K): HA 4.207 4.207 4.078 0.129 RESID 29 (K): C 180.320 180.320 178.743 1.577 RESID 29 (K): CA 59.650 59.650 59.004 0.646 RESID 29 (K): CB 33.290 33.290 32.465 0.825 RESID 29 (K): H 7.850 7.850 7.709 0.141 RESID 30 (I): N 121.080 121.080 119.294 1.786 RESID 30 (I): HA 3.507 3.507 3.676 -0.169 RESID 30 (I): C 178.310 178.310 177.351 0.959 RESID 30 (I): CA 66.150 66.150 64.652 1.498 RESID 30 (I): CB 36.800 36.800 38.060 -1.260 RESID 30 (I): H 8.280 8.280 8.166 0.114 RESID 31 (Q): N 123.490 123.490 120.779 2.711 RESID 31 (Q): HA 3.829 3.829 3.966 -0.137 RESID 31 (Q): C 178.890 178.890 178.554 0.336 RESID 31 (Q): CA 60.000 60.000 59.018 0.982 RESID 31 (Q): CB 27.720 27.720 28.520 -0.800 RESID 31 (Q): H 8.580 8.580 8.170 0.410 RESID 32 (D): N 119.360 119.360 119.151 0.209 RESID 32 (D): HA 4.354 4.354 4.520 -0.166 RESID 32 (D): C 177.250 177.250 177.156 0.094 RESID 32 (D): CA 57.190 57.190 56.285 0.905 RESID 32 (D): CB 40.580 40.580 40.493 0.087 RESID 32 (D): H 8.010 8.010 7.891 0.119 RESID 33 (K): N 115.130 115.130 118.171 -3.041 RESID 33 (K): HA 4.337 4.337 4.427 -0.090 RESID 33 (K): C 177.870 177.870 177.663 0.207 RESID 33 (K): CA 58.050 58.050 57.724 0.327 RESID 33 (K): CB 34.170 34.170 34.645 -0.475 RESID 33 (K): H 7.430 7.430 7.683 -0.253 RESID 34 (E): N 113.870 113.870 114.981 -1.111 RESID 34 (E): HA 4.625 4.625 4.449 0.176 RESID 34 (E): C 177.840 177.840 177.367 0.473 RESID 34 (E): CA 55.170 55.170 56.214 -1.044 RESID 34 (E): CB 32.660 32.660 31.716 0.944 RESID 34 (E): H 8.740 8.740 8.264 0.476 RESID 35 (G): N 108.650 108.650 108.602 0.048 RESID 35 (G): C 173.960 173.960 174.097 -0.137 RESID 35 (G): CA 46.080 46.080 45.362 0.718 RESID 35 (G): H 8.530 8.530 8.226 0.304 RESID 36 (I): N 119.880 119.880 123.007 -3.127 RESID 36 (I): HA 4.445 4.445 4.311 0.134 RESID 36 (I): C 173.590 173.590 174.326 -0.736 RESID 36 (I): CA 57.750 57.750 57.982 -0.232 RESID 36 (I): CB 40.580 40.580 38.301 2.279 RESID 36 (I): H 6.150 6.150 7.661 -1.511 RESID 37 (P): HA 4.634 4.634 4.815 -0.181 RESID 37 (P): C 176.940 176.940 176.376 0.564 RESID 37 (P): CA 61.660 61.660 61.471 0.189 RESID 37 (P): CB 31.850 31.850 30.965 0.885 RESID 38 (P): HA 4.117 4.117 4.160 -0.043 RESID 38 (P): C 178.320 178.320 178.599 -0.279 RESID 38 (P): CA 66.260 66.260 65.956 0.304 RESID 38 (P): CB 32.890 32.890 31.716 1.174 RESID 39 (D): N 113.380 113.380 115.828 -2.448 RESID 39 (D): HA 4.430 4.430 4.393 0.037 RESID 39 (D): C 177.090 177.090 177.703 -0.613 RESID 39 (D): CA 55.640 55.640 56.930 -1.290 RESID 39 (D): CB 39.540 39.540 40.425 -0.885 RESID 39 (D): H 8.550 8.550 8.850 -0.300 RESID 40 (Q): N 116.780 116.780 117.447 -0.667 RESID 40 (Q): HA 4.464 4.464 4.346 0.118 RESID 40 (Q): C 175.380 175.380 175.967 -0.587 RESID 40 (Q): CA 55.640 55.640 56.028 -0.388 RESID 40 (Q): CB 30.140 30.140 29.829 0.311 RESID 40 (Q): H 7.820 7.820 7.686 0.134 RESID 41 (Q): N 117.720 117.720 119.359 -1.639 RESID 41 (Q): HA 4.244 4.244 4.539 -0.295 RESID 41 (Q): C 176.300 176.300 174.460 1.840 RESID 41 (Q): CA 56.470 56.470 56.010 0.460 RESID 41 (Q): CB 31.650 31.650 30.157 1.493 RESID 41 (Q): H 7.480 7.480 7.424 0.056 RESID 42 (R): N 122.680 122.680 124.839 -2.159 RESID 42 (R): HA 4.500 4.500 4.682 -0.182 RESID 42 (R): C 174.050 174.050 173.971 0.079 RESID 42 (R): CA 55.050 55.050 54.644 0.406 RESID 42 (R): CB 31.750 31.750 33.160 -1.410 RESID 42 (R): H 8.530 8.530 8.188 0.342 RESID 43 (L): N 124.040 124.040 126.485 -2.445 RESID 43 (L): C 175.290 175.290 175.592 -0.302 RESID 43 (L): CA 52.980 52.980 53.821 -0.841 RESID 43 (L): CB 45.790 45.790 43.714 2.076 RESID 43 (L): H 8.820 8.820 8.761 0.059 RESID 44 (I): N 121.920 121.920 122.325 -0.405 RESID 44 (I): HA 4.992 4.992 5.063 -0.071 RESID 44 (I): C 176.060 176.060 174.151 1.909 RESID 44 (I): CA 58.980 58.980 60.248 -1.268 RESID 44 (I): CB 41.420 41.420 41.856 -0.436 RESID 44 (I): H 9.030 9.030 9.018 0.012 RESID 45 (F): N 125.390 125.390 127.412 -2.022 RESID 45 (F): HA 5.045 5.045 5.049 -0.004 RESID 45 (F): C 174.470 174.470 174.555 -0.085 RESID 45 (F): CA 57.020 57.020 56.090 0.930 RESID 45 (F): CB 43.760 43.760 42.572 1.188 RESID 45 (F): H 8.830 8.830 8.703 0.127 RESID 46 (A): N 132.200 132.200 132.107 0.093 RESID 46 (A): HA 3.690 3.690 3.747 -0.057 RESID 46 (A): C 177.290 177.290 177.333 -0.043 RESID 46 (A): CA 52.540 52.540 52.716 -0.176 RESID 46 (A): CB 16.570 16.570 16.895 -0.325 RESID 46 (A): H 8.810 8.810 9.041 -0.231 RESID 47 (G): N 102.340 102.340 104.099 -1.759 RESID 47 (G): C 173.810 173.810 174.127 -0.317 RESID 47 (G): CA 45.350 45.350 45.175 0.175 RESID 47 (G): H 8.130 8.130 8.434 -0.304 RESID 48 (K): N 121.570 121.570 121.427 0.143 RESID 48 (K): HA 4.622 4.622 4.627 -0.005 RESID 48 (K): C 174.700 174.700 175.404 -0.704 RESID 48 (K): CA 54.550 54.550 54.979 -0.429 RESID 48 (K): CB 34.530 34.530 34.389 0.141 RESID 48 (K): H 7.980 7.980 7.898 0.082 RESID 49 (Q): N 122.410 122.410 124.632 -2.222 RESID 49 (Q): HA 4.560 4.560 4.494 0.066 RESID 49 (Q): C 175.670 175.670 175.850 -0.180 RESID 49 (Q): CA 55.740 55.740 55.963 -0.223 RESID 49 (Q): CB 29.000 29.000 29.141 -0.141 RESID 49 (Q): H 8.600 8.600 8.578 0.022 RESID 50 (L): N 125.520 125.520 127.273 -1.753 RESID 50 (L): HA 4.090 4.090 4.062 0.028 RESID 50 (L): C 176.660 176.660 176.547 0.113 RESID 50 (L): CA 54.240 54.240 54.357 -0.117 RESID 50 (L): CB 41.570 41.570 42.125 -0.555 RESID 50 (L): H 8.530 8.530 8.519 0.011 RESID 51 (E): N 122.940 122.940 121.878 1.062 RESID 51 (E): HA 4.488 4.488 4.617 -0.129 RESID 51 (E): C 175.870 175.870 176.753 -0.883 RESID 51 (E): CA 55.960 55.960 55.455 0.505 RESID 51 (E): CB 31.570 31.570 31.317 0.253 RESID 51 (E): H 8.400 8.400 8.398 0.002 RESID 52 (D): N 120.030 120.030 124.648 -4.618 RESID 52 (D): HA 4.359 4.359 4.366 -0.007 RESID 52 (D): C 177.330 177.330 177.599 -0.269 RESID 52 (D): CA 56.960 56.960 58.469 -1.509 RESID 52 (D): CB 40.850 40.850 40.792 0.058 RESID 52 (D): H 8.160 8.160 8.882 -0.722 RESID 53 (G): N 106.660 106.660 105.514 1.146 RESID 53 (G): C 174.870 174.870 174.611 0.259 RESID 53 (G): CA 45.170 45.170 45.499 -0.330 RESID 53 (G): H 9.390 9.390 8.679 0.711 RESID 54 (R): N 119.050 119.050 120.026 -0.976 RESID 54 (R): HA 4.695 4.695 4.291 0.404 RESID 54 (R): C 175.350 175.350 175.913 -0.563 RESID 54 (R): CA 54.390 54.390 55.315 -0.925 RESID 54 (R): CB 32.650 32.650 30.750 1.900 RESID 54 (R): H 7.460 7.460 7.841 -0.381 RESID 55 (T): N 108.400 108.400 109.933 -1.533 RESID 55 (T): HA 5.240 5.240 4.992 0.248 RESID 55 (T): C 176.560 176.560 176.323 0.237 RESID 55 (T): CA 59.690 59.690 59.757 -0.067 RESID 55 (T): CB 72.260 72.260 71.580 0.680 RESID 55 (T): H 8.730 8.730 8.505 0.225 RESID 56 (L): N 117.920 117.920 120.767 -2.847 RESID 56 (L): HA 4.060 4.060 4.002 0.058 RESID 56 (L): C 180.810 180.810 179.033 1.777 RESID 56 (L): CA 58.710 58.710 58.474 0.236 RESID 56 (L): CB 40.370 40.370 41.060 -0.690 RESID 56 (L): H 8.140 8.140 8.364 -0.224 RESID 57 (S): N 113.330 113.330 114.679 -1.349 RESID 57 (S): HA 4.370 4.370 4.221 0.149 RESID 57 (S): C 178.310 178.310 176.751 1.559 RESID 57 (S): CA 61.080 61.080 62.062 -0.981 RESID 57 (S): CB 62.530 62.530 62.642 -0.112 RESID 57 (S): H 8.470 8.470 8.181 0.289 RESID 58 (D): N 124.190 124.190 121.533 2.657 RESID 58 (D): HA 4.296 4.296 4.329 -0.033 RESID 58 (D): C 177.400 177.400 176.644 0.756 RESID 58 (D): CA 57.180 57.180 56.591 0.589 RESID 58 (D): CB 40.100 40.100 40.488 -0.388 RESID 58 (D): H 7.930 7.930 7.772 0.158 RESID 59 (Y): N 115.510 115.510 114.948 0.562 RESID 59 (Y): HA 4.670 4.670 4.629 0.041 RESID 59 (Y): C 174.700 174.700 175.411 -0.711 RESID 59 (Y): CA 58.250 58.250 57.587 0.663 RESID 59 (Y): CB 40.070 40.070 38.948 1.122 RESID 59 (Y): H 7.250 7.250 7.148 0.102 RESID 60 (N): N 115.900 115.900 115.875 0.025 RESID 60 (N): HA 4.355 4.355 4.351 0.004 RESID 60 (N): C 174.340 174.340 174.352 -0.012 RESID 60 (N): CA 54.120 54.120 54.525 -0.405 RESID 60 (N): CB 37.410 37.410 36.942 0.468 RESID 60 (N): H 8.150 8.150 7.860 0.290 RESID 61 (I): N 118.600 118.600 119.876 -1.276 RESID 61 (I): HA 3.393 3.393 3.765 -0.372 RESID 61 (I): C 174.610 174.610 174.967 -0.357 RESID 61 (I): CA 62.420 62.420 61.910 0.509 RESID 61 (I): CB 36.740 36.740 37.815 -1.075 RESID 61 (I): H 7.250 7.250 8.001 -0.751 RESID 62 (Q): N 124.740 124.740 125.796 -1.056 RESID 62 (Q): HA 4.506 4.506 4.747 -0.241 RESID 62 (Q): C 175.970 175.970 175.375 0.595 RESID 62 (Q): CA 53.660 53.660 53.444 0.216 RESID 62 (Q): CB 31.650 31.650 31.713 -0.063 RESID 62 (Q): H 7.610 7.610 7.941 -0.331 RESID 63 (K): N 120.300 120.300 120.747 -0.447 RESID 63 (K): HA 4.001 4.001 4.006 -0.005 RESID 63 (K): C 175.810 175.810 176.616 -0.806 RESID 63 (K): CA 57.790 57.790 57.380 0.410 RESID 63 (K): CB 32.650 32.650 32.007 0.643 RESID 63 (K): H 8.490 8.490 8.440 0.050 RESID 64 (E): N 113.950 113.950 117.398 -3.448 RESID 64 (E): HA 3.465 3.465 3.817 -0.352 RESID 64 (E): C 175.250 175.250 175.871 -0.621 RESID 64 (E): CA 57.890 57.890 57.857 0.033 RESID 64 (E): CB 25.900 25.900 28.170 -2.270 RESID 64 (E): H 9.280 9.280 9.061 0.219 RESID 65 (S): N 114.730 114.730 115.903 -1.173 RESID 65 (S): HA 4.640 4.640 4.463 0.177 RESID 65 (S): C 172.160 172.160 173.771 -1.611 RESID 65 (S): CA 60.890 60.890 61.114 -0.224 RESID 65 (S): CB 64.910 64.910 63.920 0.990 RESID 65 (S): H 7.670 7.670 7.685 -0.015 RESID 66 (T): N 117.110 117.110 118.147 -1.037 RESID 66 (T): HA 5.270 5.270 5.134 0.136 RESID 66 (T): C 173.950 173.950 173.660 0.290 RESID 66 (T): CA 62.340 62.340 61.895 0.445 RESID 66 (T): CB 70.080 70.080 70.237 -0.157 RESID 66 (T): H 8.730 8.730 8.223 0.507 RESID 67 (L): N 127.110 127.110 126.009 1.101 RESID 67 (L): HA 5.060 5.060 4.945 0.115 RESID 67 (L): C 175.770 175.770 174.761 1.009 RESID 67 (L): CA 53.900 53.900 53.906 -0.006 RESID 67 (L): CB 44.260 44.260 45.584 -1.323 RESID 67 (L): H 9.410 9.410 8.955 0.455 RESID 68 (H): N 118.380 118.380 120.090 -1.710 RESID 68 (H): HA 5.240 5.240 5.441 -0.201 RESID 68 (H): C 173.150 173.150 173.217 -0.067 RESID 68 (H): CA 55.000 55.000 54.847 0.153 RESID 68 (H): CB 30.530 30.530 33.546 -3.016 RESID 68 (H): H 9.230 9.230 9.022 0.208 RESID 69 (L): N 124.460 124.460 128.702 -4.242 RESID 69 (L): HA 5.190 5.190 4.805 0.385 RESID 69 (L): C 175.270 175.270 174.003 1.267 RESID 69 (L): CA 53.890 53.890 53.606 0.284 RESID 69 (L): CB 44.380 44.380 44.147 0.233 RESID 69 (L): H 8.340 8.340 8.220 0.120 RESID 70 (V): N 126.940 126.940 125.757 1.183 RESID 70 (V): HA 4.350 4.350 4.540 -0.190 RESID 70 (V): C 174.000 174.000 174.291 -0.291 RESID 70 (V): CA 60.800 60.800 60.407 0.393 RESID 70 (V): CB 34.910 34.910 35.212 -0.302 RESID 70 (V): H 9.200 9.200 9.025 0.175 RESID 71 (L): N 123.130 123.130 126.922 -3.792 RESID 71 (L): HA 5.060 5.060 5.081 -0.021 RESID 71 (L): C 177.830 177.830 175.804 2.026 RESID 71 (L): CA 53.940 53.940 53.555 0.385 RESID 71 (L): CB 42.850 42.850 43.095 -0.245 RESID 71 (L): H 8.120 8.120 8.554 -0.434 RESID 72 (R): N 123.490 123.490 127.974 -4.484 RESID 72 (R): HA 4.301 4.301 4.556 -0.255 RESID 72 (R): C 175.350 175.350 174.860 0.490 RESID 72 (R): CA 55.610 55.610 55.726 -0.116 RESID 72 (R): CB 31.350 31.350 31.106 0.244 RESID 72 (R): H 8.580 8.580 8.662 -0.082 N HA C CA CB H RESID 3 (I): -0.643 -0.123 -0.719 0.705 0.055 -0.335 RESID 4 (F): -0.592 -0.025 0.158 -0.460 -0.283 0.684 RESID 5 (V): -2.106 0.171 0.044 -0.849 0.772 -0.044 RESID 6 (K): -1.319 0.228 0.634 -0.140 0.268 -0.198 RESID 7 (T): -2.763 0.527 0.907 -1.127 0.421 -0.033 RESID 8 (L): -1.125 -0.205 0.980 0.340 -0.176 0.353 RESID 9 (T): -4.773 0.131 -0.211 -0.486 0.035 0.040 RESID 10 (G): -2.533 ----- 0.107 0.138 ----- -0.362 RESID 11 (K): 0.304 0.083 0.463 -0.956 -0.058 -0.330 RESID 12 (T): 1.084 -0.119 0.028 0.529 0.044 0.420 RESID 13 (I): 4.551 -0.192 0.741 0.651 -0.517 0.175 RESID 14 (T): -1.278 -0.132 0.351 -0.554 -0.056 0.040 RESID 15 (L): -1.445 -0.015 -0.071 -0.781 1.408 -0.472 RESID 16 (E): -1.011 -0.422 -0.166 -0.467 -0.448 -0.467 RESID 17 (V): -1.646 -0.121 -0.350 -0.954 0.870 0.284 RESID 18 (E): -1.650 0.208 0.287 0.147 0.167 0.100 RESID 19 (P): ----- -0.139 -2.564 0.071 -0.014 ----- RESID 20 (S): -6.250 0.089 -0.081 -1.138 0.756 -0.900 RESID 21 (D): -0.810 -0.074 0.153 0.984 -1.127 -0.021 RESID 22 (T): -4.575 0.184 0.276 -1.567 0.405 -0.253 RESID 23 (I): -2.520 -0.002 1.193 -1.377 -2.058 0.047 RESID 24 (E): 0.898 0.055 0.140 0.560 -0.506 1.070 RESID 25 (N): 1.744 0.048 0.599 0.337 0.279 0.234 RESID 26 (V): 2.093 -0.252 0.083 1.414 -0.113 0.004 RESID 27 (K): -1.688 0.370 1.275 -0.354 1.533 0.286 RESID 28 (A): 0.502 0.099 1.112 0.157 -0.653 -0.554 RESID 29 (K): 1.857 0.129 1.577 0.646 0.825 0.141 RESID 30 (I): 1.786 -0.169 0.959 1.498 -1.260 0.114 RESID 31 (Q): 2.711 -0.137 0.336 0.982 -0.800 0.410 RESID 32 (D): 0.209 -0.166 0.094 0.905 0.087 0.119 RESID 33 (K): -3.041 -0.090 0.207 0.327 -0.475 -0.253 RESID 34 (E): -1.111 0.176 0.473 -1.044 0.944 0.476 RESID 35 (G): 0.048 ----- -0.137 0.718 ----- 0.304 RESID 36 (I): -3.127 0.134 -0.736 -0.232 2.279 -1.511 RESID 37 (P): ----- -0.181 0.564 0.189 0.885 ----- RESID 38 (P): ----- -0.043 -0.279 0.304 1.174 ----- RESID 39 (D): -2.448 0.037 -0.613 -1.290 -0.885 -0.300 RESID 40 (Q): -0.667 0.118 -0.587 -0.388 0.311 0.134 RESID 41 (Q): -1.639 -0.295 1.840 0.460 1.493 0.056 RESID 42 (R): -2.159 -0.182 0.079 0.406 -1.410 0.342 RESID 43 (L): -2.445 ----- -0.302 -0.841 2.076 0.059 RESID 44 (I): -0.405 -0.071 1.909 -1.268 -0.436 0.012 RESID 45 (F): -2.022 -0.004 -0.085 0.930 1.188 0.127 RESID 46 (A): 0.093 -0.057 -0.043 -0.176 -0.325 -0.231 RESID 47 (G): -1.759 ----- -0.317 0.175 ----- -0.304 RESID 48 (K): 0.143 -0.005 -0.704 -0.429 0.141 0.082 RESID 49 (Q): -2.222 0.066 -0.180 -0.223 -0.141 0.022 RESID 50 (L): -1.753 0.028 0.113 -0.117 -0.555 0.011 RESID 51 (E): 1.062 -0.129 -0.883 0.505 0.253 0.002 RESID 52 (D): -4.618 -0.007 -0.269 -1.509 0.058 -0.722 RESID 53 (G): 1.146 ----- 0.259 -0.330 ----- 0.711 RESID 54 (R): -0.976 0.404 -0.563 -0.925 1.900 -0.381 RESID 55 (T): -1.533 0.248 0.237 -0.067 0.680 0.225 RESID 56 (L): -2.847 0.058 1.777 0.236 -0.690 -0.224 RESID 57 (S): -1.349 0.149 1.559 -0.981 -0.112 0.289 RESID 58 (D): 2.657 -0.033 0.756 0.589 -0.388 0.158 RESID 59 (Y): 0.562 0.041 -0.711 0.663 1.122 0.102 RESID 60 (N): 0.025 0.004 -0.012 -0.405 0.468 0.290 RESID 61 (I): -1.276 -0.372 -0.357 0.509 -1.075 -0.751 RESID 62 (Q): -1.056 -0.241 0.595 0.216 -0.063 -0.331 RESID 63 (K): -0.447 -0.005 -0.806 0.410 0.643 0.050 RESID 64 (E): -3.448 -0.352 -0.621 0.033 -2.270 0.219 RESID 65 (S): -1.173 0.177 -1.611 -0.224 0.990 -0.015 RESID 66 (T): -1.037 0.136 0.290 0.445 -0.157 0.507 RESID 67 (L): 1.101 0.115 1.009 -0.006 -1.323 0.455 RESID 68 (H): -1.710 -0.201 -0.067 0.153 -3.016 0.208 RESID 69 (L): -4.242 0.385 1.267 0.284 0.233 0.120 RESID 70 (V): 1.183 -0.190 -0.291 0.393 -0.302 0.175 RESID 71 (L): -3.792 -0.021 2.026 0.385 -0.245 -0.434 RESID 72 (R): -4.484 -0.255 0.490 -0.116 0.244 -0.082 DATA CS_STAT_INFO N RMS: 2.284 ppm Count: 68 Average Difference: 1.008 +/- 2.065 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 74 Average Difference: -0.032 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.821 ppm Count: 71 Average Difference: -0.196 +/- 0.803 ppm DATA CS_STAT_INFO CA RMS: 0.702 ppm Count: 71 Average Difference: 0.039 +/- 0.706 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 67 Average Difference: -0.057 +/- 0.968 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 68 Average Difference: -0.010 +/- 0.399 ppm ############################################################################ For conformer 273: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.315 2.905 RESID 2 (Q): HA 5.249 5.249 5.339 -0.090 RESID 2 (Q): C 175.920 175.920 175.027 0.893 RESID 2 (Q): CA 55.080 55.080 54.616 0.464 RESID 2 (Q): CB 30.760 30.760 30.921 -0.161 RESID 2 (Q): H 8.900 8.900 8.296 0.604 RESID 3 (I): N 115.340 115.340 117.971 -2.631 RESID 3 (I): HA 4.213 4.213 4.555 -0.342 RESID 3 (I): C 172.450 172.450 173.596 -1.146 RESID 3 (I): CA 59.570 59.570 58.714 0.856 RESID 3 (I): CB 42.210 42.210 42.019 0.191 RESID 3 (I): H 8.320 8.320 8.821 -0.501 RESID 4 (F): N 118.110 118.110 118.574 -0.464 RESID 4 (F): HA 5.630 5.630 5.234 0.396 RESID 4 (F): C 175.320 175.320 174.758 0.562 RESID 4 (F): CA 55.210 55.210 55.798 -0.589 RESID 4 (F): CB 41.480 41.480 40.923 0.557 RESID 4 (F): H 8.610 8.610 8.399 0.211 RESID 5 (V): N 121.000 121.000 124.155 -3.155 RESID 5 (V): HA 4.725 4.725 4.670 0.055 RESID 5 (V): C 174.870 174.870 175.221 -0.351 RESID 5 (V): CA 60.620 60.620 61.317 -0.697 RESID 5 (V): CB 34.230 34.230 33.440 0.790 RESID 5 (V): H 9.300 9.300 9.420 -0.120 RESID 6 (K): N 127.520 127.520 128.669 -1.149 RESID 6 (K): HA 5.367 5.367 5.070 0.297 RESID 6 (K): C 177.140 177.140 176.300 0.840 RESID 6 (K): CA 54.520 54.520 55.106 -0.586 RESID 6 (K): CB 35.050 35.050 34.309 0.740 RESID 6 (K): H 8.820 8.820 9.283 -0.463 RESID 7 (T): N 115.400 115.400 116.477 -1.077 RESID 7 (T): HA 4.970 4.970 4.809 0.161 RESID 7 (T): C 176.910 176.910 176.569 0.341 RESID 7 (T): CA 60.470 60.470 59.801 0.669 RESID 7 (T): CB 70.630 70.630 70.510 0.120 RESID 7 (T): H 8.730 8.730 8.391 0.339 RESID 8 (L): N 121.330 121.330 122.911 -1.581 RESID 8 (L): HA 4.310 4.310 3.970 0.340 RESID 8 (L): C 178.800 178.800 178.358 0.442 RESID 8 (L): CA 57.580 57.580 58.077 -0.497 RESID 8 (L): CB 41.970 41.970 41.111 0.859 RESID 8 (L): H 9.100 9.100 9.032 0.068 RESID 9 (T): N 105.590 105.590 105.909 -0.319 RESID 9 (T): HA 4.428 4.428 4.265 0.163 RESID 9 (T): C 175.520 175.520 175.781 -0.261 RESID 9 (T): CA 61.400 61.400 62.090 -0.690 RESID 9 (T): CB 69.140 69.140 68.977 0.163 RESID 9 (T): H 7.630 7.630 7.696 -0.066 RESID 10 (G): N 108.890 108.890 110.853 -1.963 RESID 10 (G): C 174.070 174.070 173.380 0.690 RESID 10 (G): CA 45.460 45.460 44.874 0.586 RESID 10 (G): H 7.810 7.810 8.243 -0.433 RESID 11 (K): N 121.600 121.600 120.808 0.792 RESID 11 (K): HA 4.361 4.361 4.267 0.094 RESID 11 (K): C 175.940 175.940 175.872 0.068 RESID 11 (K): CA 56.280 56.280 56.894 -0.614 RESID 11 (K): CB 33.200 33.200 32.779 0.421 RESID 11 (K): H 7.280 7.280 7.922 -0.642 RESID 12 (T): N 120.440 120.440 120.067 0.373 RESID 12 (T): HA 5.046 5.046 4.776 0.270 RESID 12 (T): C 174.320 174.320 174.766 -0.446 RESID 12 (T): CA 62.390 62.390 62.800 -0.410 RESID 12 (T): CB 69.910 69.910 69.378 0.532 RESID 12 (T): H 8.650 8.650 8.330 0.320 RESID 13 (I): N 127.110 127.110 124.541 2.569 RESID 13 (I): HA 4.544 4.544 4.649 -0.105 RESID 13 (I): C 175.220 175.220 174.916 0.304 RESID 13 (I): CA 59.980 59.980 59.635 0.345 RESID 13 (I): CB 40.950 40.950 40.152 0.798 RESID 13 (I): H 9.450 9.450 9.059 0.391 RESID 14 (T): N 121.520 121.520 122.658 -1.138 RESID 14 (T): HA 4.964 4.964 5.178 -0.214 RESID 14 (T): C 173.790 173.790 173.923 -0.133 RESID 14 (T): CA 61.940 61.940 61.851 0.089 RESID 14 (T): CB 69.650 69.650 69.407 0.243 RESID 14 (T): H 8.710 8.710 8.486 0.224 RESID 15 (L): N 124.800 124.800 125.696 -0.896 RESID 15 (L): HA 4.780 4.780 4.890 -0.110 RESID 15 (L): C 174.670 174.670 175.256 -0.586 RESID 15 (L): CA 52.830 52.830 53.016 -0.186 RESID 15 (L): CB 47.070 47.070 46.408 0.662 RESID 15 (L): H 8.710 8.710 8.489 0.221 RESID 16 (E): N 122.160 122.160 121.939 0.221 RESID 16 (E): HA 4.917 4.917 5.458 -0.541 RESID 16 (E): C 175.860 175.860 175.747 0.113 RESID 16 (E): CA 54.820 54.820 54.909 -0.089 RESID 16 (E): CB 29.450 29.450 30.621 -1.171 RESID 16 (E): H 8.140 8.140 8.586 -0.446 RESID 17 (V): N 117.210 117.210 118.603 -1.393 RESID 17 (V): HA 4.714 4.714 4.848 -0.134 RESID 17 (V): C 174.160 174.160 174.392 -0.232 RESID 17 (V): CA 58.430 58.430 59.918 -1.488 RESID 17 (V): CB 36.400 36.400 35.667 0.733 RESID 17 (V): H 8.900 8.900 8.379 0.521 RESID 18 (E): N 118.990 118.990 122.777 -3.787 RESID 18 (E): HA 5.079 5.079 4.822 0.257 RESID 18 (E): C 176.160 176.160 176.037 0.123 RESID 18 (E): CA 52.720 52.720 52.555 0.165 RESID 18 (E): CB 30.310 30.310 32.355 -2.045 RESID 18 (E): H 8.640 8.640 8.826 -0.186 RESID 19 (P): HA 4.141 4.141 4.184 -0.043 RESID 19 (P): C 175.310 175.310 178.138 -2.828 RESID 19 (P): CA 65.470 65.470 65.765 -0.295 RESID 19 (P): CB 31.950 31.950 31.782 0.168 RESID 20 (S): N 103.400 103.400 109.976 -6.576 RESID 20 (S): HA 4.370 4.370 4.205 0.165 RESID 20 (S): C 174.660 174.660 174.958 -0.298 RESID 20 (S): CA 57.400 57.400 59.613 -2.213 RESID 20 (S): CB 63.370 63.370 62.611 0.759 RESID 20 (S): H 7.040 7.040 8.163 -1.123 RESID 21 (D): N 123.480 123.480 123.835 -0.355 RESID 21 (D): HA 4.695 4.695 4.644 0.051 RESID 21 (D): C 176.360 176.360 176.607 -0.247 RESID 21 (D): CA 55.700 55.700 54.958 0.742 RESID 21 (D): CB 40.800 40.800 41.328 -0.528 RESID 21 (D): H 8.030 8.030 7.697 0.333 RESID 22 (T): N 108.800 108.800 113.940 -5.140 RESID 22 (T): HA 4.920 4.920 4.737 0.183 RESID 22 (T): C 176.750 176.750 176.209 0.541 RESID 22 (T): CA 59.690 59.690 61.366 -1.676 RESID 22 (T): CB 71.200 71.200 70.347 0.853 RESID 22 (T): H 7.900 7.900 8.103 -0.203 RESID 23 (I): N 121.190 121.190 121.002 0.188 RESID 23 (I): HA 3.657 3.657 3.861 -0.204 RESID 23 (I): C 179.040 179.040 177.689 1.351 RESID 23 (I): CA 62.260 62.260 62.498 -0.238 RESID 23 (I): CB 34.350 34.350 36.303 -1.953 RESID 23 (I): H 8.560 8.560 8.901 -0.341 RESID 24 (E): N 120.830 120.830 121.759 -0.929 RESID 24 (E): HA 3.917 3.917 3.967 -0.050 RESID 24 (E): C 178.640 178.640 178.418 0.222 RESID 24 (E): CA 60.220 60.220 59.968 0.252 RESID 24 (E): CB 28.280 28.280 29.365 -1.085 RESID 24 (E): H 9.760 9.760 8.114 1.646 RESID 25 (N): N 120.570 120.570 118.293 2.277 RESID 25 (N): HA 4.525 4.525 4.413 0.112 RESID 25 (N): C 178.380 178.380 177.973 0.407 RESID 25 (N): CA 56.060 56.060 55.875 0.185 RESID 25 (N): CB 38.450 38.450 38.417 0.033 RESID 25 (N): H 7.920 7.920 7.710 0.210 RESID 26 (V): N 121.710 121.710 120.832 0.878 RESID 26 (V): HA 3.397 3.397 3.639 -0.242 RESID 26 (V): C 177.950 177.950 177.460 0.490 RESID 26 (V): CA 67.660 67.660 66.731 0.929 RESID 26 (V): CB 30.840 30.840 31.478 -0.638 RESID 26 (V): H 8.070 8.070 7.709 0.361 RESID 27 (K): N 118.860 118.860 120.325 -1.465 RESID 27 (K): HA 4.580 4.580 4.136 0.444 RESID 27 (K): C 180.550 180.550 178.954 1.596 RESID 27 (K): CA 59.250 59.250 59.604 -0.354 RESID 27 (K): CB 33.730 33.730 32.161 1.569 RESID 27 (K): H 8.560 8.560 8.201 0.359 RESID 28 (A): N 123.440 123.440 122.053 1.387 RESID 28 (A): HA 4.160 4.160 4.125 0.035 RESID 28 (A): C 180.300 180.300 178.982 1.318 RESID 28 (A): CA 55.370 55.370 55.239 0.131 RESID 28 (A): CB 17.710 17.710 18.431 -0.721 RESID 28 (A): H 8.060 8.060 8.389 -0.329 RESID 29 (K): N 119.940 119.940 118.557 1.383 RESID 29 (K): HA 4.207 4.207 4.078 0.129 RESID 29 (K): C 180.320 180.320 179.085 1.235 RESID 29 (K): CA 59.650 59.650 59.126 0.525 RESID 29 (K): CB 33.290 33.290 32.367 0.923 RESID 29 (K): H 7.850 7.850 7.362 0.488 RESID 30 (I): N 121.080 121.080 120.762 0.318 RESID 30 (I): HA 3.507 3.507 3.689 -0.182 RESID 30 (I): C 178.310 178.310 177.303 1.007 RESID 30 (I): CA 66.150 66.150 64.998 1.152 RESID 30 (I): CB 36.800 36.800 37.921 -1.121 RESID 30 (I): H 8.280 8.280 7.986 0.294 RESID 31 (Q): N 123.490 123.490 121.298 2.192 RESID 31 (Q): HA 3.829 3.829 4.060 -0.231 RESID 31 (Q): C 178.890 178.890 178.604 0.286 RESID 31 (Q): CA 60.000 60.000 59.158 0.842 RESID 31 (Q): CB 27.720 27.720 28.508 -0.788 RESID 31 (Q): H 8.580 8.580 8.485 0.095 RESID 32 (D): N 119.360 119.360 119.222 0.138 RESID 32 (D): HA 4.354 4.354 4.441 -0.087 RESID 32 (D): C 177.250 177.250 177.757 -0.507 RESID 32 (D): CA 57.190 57.190 56.636 0.554 RESID 32 (D): CB 40.580 40.580 40.755 -0.175 RESID 32 (D): H 8.010 8.010 7.886 0.124 RESID 33 (K): N 115.130 115.130 118.422 -3.292 RESID 33 (K): HA 4.337 4.337 4.276 0.061 RESID 33 (K): C 177.870 177.870 177.805 0.065 RESID 33 (K): CA 58.050 58.050 57.821 0.229 RESID 33 (K): CB 34.170 34.170 33.085 1.085 RESID 33 (K): H 7.430 7.430 7.434 -0.004 RESID 34 (E): N 113.870 113.870 114.742 -0.872 RESID 34 (E): HA 4.625 4.625 4.543 0.082 RESID 34 (E): C 177.840 177.840 177.295 0.545 RESID 34 (E): CA 55.170 55.170 56.144 -0.974 RESID 34 (E): CB 32.660 32.660 31.112 1.548 RESID 34 (E): H 8.740 8.740 8.285 0.455 RESID 35 (G): N 108.650 108.650 108.517 0.133 RESID 35 (G): C 173.960 173.960 174.435 -0.475 RESID 35 (G): CA 46.080 46.080 45.272 0.808 RESID 35 (G): H 8.530 8.530 7.860 0.670 RESID 36 (I): N 119.880 119.880 123.148 -3.268 RESID 36 (I): HA 4.445 4.445 4.292 0.153 RESID 36 (I): C 173.590 173.590 174.251 -0.661 RESID 36 (I): CA 57.750 57.750 58.166 -0.416 RESID 36 (I): CB 40.580 40.580 38.407 2.173 RESID 36 (I): H 6.150 6.150 7.749 -1.599 RESID 37 (P): HA 4.634 4.634 4.457 0.177 RESID 37 (P): C 176.940 176.940 176.065 0.875 RESID 37 (P): CA 61.660 61.660 62.413 -0.753 RESID 37 (P): CB 31.850 31.850 31.140 0.710 RESID 38 (P): HA 4.117 4.117 4.031 0.086 RESID 38 (P): C 178.320 178.320 178.599 -0.279 RESID 38 (P): CA 66.260 66.260 66.173 0.087 RESID 38 (P): CB 32.890 32.890 31.847 1.043 RESID 39 (D): N 113.380 113.380 114.025 -0.645 RESID 39 (D): HA 4.430 4.430 4.434 -0.004 RESID 39 (D): C 177.090 177.090 177.324 -0.234 RESID 39 (D): CA 55.640 55.640 56.068 -0.428 RESID 39 (D): CB 39.540 39.540 40.298 -0.758 RESID 39 (D): H 8.550 8.550 8.600 -0.050 RESID 40 (Q): N 116.780 116.780 116.039 0.741 RESID 40 (Q): HA 4.464 4.464 4.527 -0.063 RESID 40 (Q): C 175.380 175.380 175.408 -0.028 RESID 40 (Q): CA 55.640 55.640 55.655 -0.015 RESID 40 (Q): CB 30.140 30.140 30.119 0.021 RESID 40 (Q): H 7.820 7.820 8.039 -0.219 RESID 41 (Q): N 117.720 117.720 120.107 -2.387 RESID 41 (Q): HA 4.244 4.244 4.248 -0.004 RESID 41 (Q): C 176.300 176.300 175.478 0.822 RESID 41 (Q): CA 56.470 56.470 57.011 -0.541 RESID 41 (Q): CB 31.650 31.650 29.298 2.352 RESID 41 (Q): H 7.480 7.480 7.471 0.009 RESID 42 (R): N 122.680 122.680 122.637 0.043 RESID 42 (R): HA 4.500 4.500 4.618 -0.118 RESID 42 (R): C 174.050 174.050 174.558 -0.508 RESID 42 (R): CA 55.050 55.050 54.742 0.308 RESID 42 (R): CB 31.750 31.750 32.515 -0.765 RESID 42 (R): H 8.530 8.530 9.030 -0.500 RESID 43 (L): N 124.040 124.040 127.219 -3.179 RESID 43 (L): C 175.290 175.290 174.924 0.366 RESID 43 (L): CA 52.980 52.980 54.168 -1.188 RESID 43 (L): CB 45.790 45.790 43.376 2.414 RESID 43 (L): H 8.820 8.820 8.931 -0.111 RESID 44 (I): N 121.920 121.920 123.598 -1.678 RESID 44 (I): HA 4.992 4.992 4.960 0.032 RESID 44 (I): C 176.060 176.060 174.377 1.683 RESID 44 (I): CA 58.980 58.980 58.075 0.905 RESID 44 (I): CB 41.420 41.420 38.838 2.582 RESID 44 (I): H 9.030 9.030 8.664 0.366 RESID 45 (F): N 125.390 125.390 127.493 -2.103 RESID 45 (F): HA 5.045 5.045 4.950 0.095 RESID 45 (F): C 174.470 174.470 174.528 -0.058 RESID 45 (F): CA 57.020 57.020 55.612 1.408 RESID 45 (F): CB 43.760 43.760 42.786 0.974 RESID 45 (F): H 8.830 8.830 9.022 -0.192 RESID 46 (A): N 132.200 132.200 130.620 1.580 RESID 46 (A): HA 3.690 3.690 3.754 -0.064 RESID 46 (A): C 177.290 177.290 177.330 -0.040 RESID 46 (A): CA 52.540 52.540 52.999 -0.459 RESID 46 (A): CB 16.570 16.570 16.546 0.024 RESID 46 (A): H 8.810 8.810 9.232 -0.422 RESID 47 (G): N 102.340 102.340 103.664 -1.324 RESID 47 (G): C 173.810 173.810 174.141 -0.331 RESID 47 (G): CA 45.350 45.350 45.162 0.188 RESID 47 (G): H 8.130 8.130 8.454 -0.324 RESID 48 (K): N 121.570 121.570 121.386 0.184 RESID 48 (K): HA 4.622 4.622 4.584 0.038 RESID 48 (K): C 174.700 174.700 175.077 -0.377 RESID 48 (K): CA 54.550 54.550 54.933 -0.383 RESID 48 (K): CB 34.530 34.530 34.799 -0.269 RESID 48 (K): H 7.980 7.980 7.845 0.135 RESID 49 (Q): N 122.410 122.410 126.696 -4.286 RESID 49 (Q): HA 4.560 4.560 4.623 -0.063 RESID 49 (Q): C 175.670 175.670 175.340 0.330 RESID 49 (Q): CA 55.740 55.740 56.062 -0.321 RESID 49 (Q): CB 29.000 29.000 29.475 -0.475 RESID 49 (Q): H 8.600 8.600 8.737 -0.137 RESID 50 (L): N 125.520 125.520 128.578 -3.058 RESID 50 (L): HA 4.090 4.090 4.024 0.066 RESID 50 (L): C 176.660 176.660 175.409 1.251 RESID 50 (L): CA 54.240 54.240 53.568 0.672 RESID 50 (L): CB 41.570 41.570 42.015 -0.445 RESID 50 (L): H 8.530 8.530 8.778 -0.248 RESID 51 (E): N 122.940 122.940 123.689 -0.749 RESID 51 (E): HA 4.488 4.488 4.450 0.038 RESID 51 (E): C 175.870 175.870 176.758 -0.888 RESID 51 (E): CA 55.960 55.960 55.224 0.736 RESID 51 (E): CB 31.570 31.570 32.130 -0.560 RESID 51 (E): H 8.400 8.400 8.502 -0.102 RESID 52 (D): N 120.030 120.030 126.546 -6.516 RESID 52 (D): HA 4.359 4.359 4.421 -0.062 RESID 52 (D): C 177.330 177.330 178.066 -0.736 RESID 52 (D): CA 56.960 56.960 57.960 -1.000 RESID 52 (D): CB 40.850 40.850 40.574 0.276 RESID 52 (D): H 8.160 8.160 8.797 -0.637 RESID 53 (G): N 106.660 106.660 105.560 1.100 RESID 53 (G): C 174.870 174.870 174.313 0.557 RESID 53 (G): CA 45.170 45.170 45.163 0.007 RESID 53 (G): H 9.390 9.390 8.501 0.889 RESID 54 (R): N 119.050 119.050 120.354 -1.304 RESID 54 (R): HA 4.695 4.695 4.655 0.040 RESID 54 (R): C 175.350 175.350 175.677 -0.327 RESID 54 (R): CA 54.390 54.390 54.562 -0.172 RESID 54 (R): CB 32.650 32.650 32.300 0.350 RESID 54 (R): H 7.460 7.460 7.426 0.034 RESID 55 (T): N 108.400 108.400 111.842 -3.442 RESID 55 (T): HA 5.240 5.240 5.193 0.047 RESID 55 (T): C 176.560 176.560 176.848 -0.288 RESID 55 (T): CA 59.690 59.690 60.423 -0.733 RESID 55 (T): CB 72.260 72.260 70.848 1.412 RESID 55 (T): H 8.730 8.730 9.063 -0.333 RESID 56 (L): N 117.920 117.920 123.534 -5.614 RESID 56 (L): HA 4.060 4.060 3.987 0.073 RESID 56 (L): C 180.810 180.810 178.697 2.113 RESID 56 (L): CA 58.710 58.710 58.680 0.030 RESID 56 (L): CB 40.370 40.370 41.261 -0.891 RESID 56 (L): H 8.140 8.140 8.948 -0.808 RESID 57 (S): N 113.330 113.330 114.780 -1.450 RESID 57 (S): HA 4.370 4.370 4.124 0.246 RESID 57 (S): C 178.310 178.310 176.746 1.564 RESID 57 (S): CA 61.080 61.080 62.084 -1.004 RESID 57 (S): CB 62.530 62.530 62.652 -0.122 RESID 57 (S): H 8.470 8.470 8.183 0.287 RESID 58 (D): N 124.190 124.190 121.088 3.102 RESID 58 (D): HA 4.296 4.296 4.362 -0.066 RESID 58 (D): C 177.400 177.400 176.894 0.506 RESID 58 (D): CA 57.180 57.180 56.421 0.759 RESID 58 (D): CB 40.100 40.100 40.418 -0.318 RESID 58 (D): H 7.930 7.930 7.965 -0.035 RESID 59 (Y): N 115.510 115.510 115.773 -0.263 RESID 59 (Y): HA 4.670 4.670 4.667 0.003 RESID 59 (Y): C 174.700 174.700 175.004 -0.304 RESID 59 (Y): CA 58.250 58.250 56.982 1.268 RESID 59 (Y): CB 40.070 40.070 39.288 0.781 RESID 59 (Y): H 7.250 7.250 7.410 -0.160 RESID 60 (N): N 115.900 115.900 118.027 -2.127 RESID 60 (N): HA 4.355 4.355 4.376 -0.021 RESID 60 (N): C 174.340 174.340 174.965 -0.625 RESID 60 (N): CA 54.120 54.120 54.249 -0.129 RESID 60 (N): CB 37.410 37.410 37.854 -0.444 RESID 60 (N): H 8.150 8.150 7.957 0.193 RESID 61 (I): N 118.600 118.600 119.662 -1.062 RESID 61 (I): HA 3.393 3.393 3.897 -0.504 RESID 61 (I): C 174.610 174.610 175.450 -0.840 RESID 61 (I): CA 62.420 62.420 62.409 0.011 RESID 61 (I): CB 36.740 36.740 37.681 -0.941 RESID 61 (I): H 7.250 7.250 7.568 -0.318 RESID 62 (Q): N 124.740 124.740 124.225 0.515 RESID 62 (Q): HA 4.506 4.506 4.784 -0.278 RESID 62 (Q): C 175.970 175.970 175.594 0.376 RESID 62 (Q): CA 53.660 53.660 53.103 0.557 RESID 62 (Q): CB 31.650 31.650 32.996 -1.346 RESID 62 (Q): H 7.610 7.610 8.115 -0.505 RESID 63 (K): N 120.300 120.300 121.505 -1.205 RESID 63 (K): HA 4.001 4.001 4.139 -0.138 RESID 63 (K): C 175.810 175.810 176.747 -0.937 RESID 63 (K): CA 57.790 57.790 57.556 0.234 RESID 63 (K): CB 32.650 32.650 32.056 0.594 RESID 63 (K): H 8.490 8.490 8.525 -0.035 RESID 64 (E): N 113.950 113.950 117.503 -3.553 RESID 64 (E): HA 3.465 3.465 3.478 -0.013 RESID 64 (E): C 175.250 175.250 175.785 -0.535 RESID 64 (E): CA 57.890 57.890 57.999 -0.110 RESID 64 (E): CB 25.900 25.900 28.882 -2.982 RESID 64 (E): H 9.280 9.280 8.997 0.283 RESID 65 (S): N 114.730 114.730 115.927 -1.197 RESID 65 (S): HA 4.640 4.640 4.432 0.208 RESID 65 (S): C 172.160 172.160 173.712 -1.552 RESID 65 (S): CA 60.890 60.890 61.090 -0.200 RESID 65 (S): CB 64.910 64.910 63.832 1.078 RESID 65 (S): H 7.670 7.670 7.747 -0.077 RESID 66 (T): N 117.110 117.110 118.484 -1.374 RESID 66 (T): HA 5.270 5.270 5.215 0.055 RESID 66 (T): C 173.950 173.950 173.772 0.178 RESID 66 (T): CA 62.340 62.340 62.100 0.240 RESID 66 (T): CB 70.080 70.080 69.792 0.288 RESID 66 (T): H 8.730 8.730 8.386 0.344 RESID 67 (L): N 127.110 127.110 127.358 -0.248 RESID 67 (L): HA 5.060 5.060 5.217 -0.157 RESID 67 (L): C 175.770 175.770 175.486 0.284 RESID 67 (L): CA 53.900 53.900 53.625 0.275 RESID 67 (L): CB 44.260 44.260 45.108 -0.848 RESID 67 (L): H 9.410 9.410 9.261 0.149 RESID 68 (H): N 118.380 118.380 118.403 -0.023 RESID 68 (H): HA 5.240 5.240 5.444 -0.204 RESID 68 (H): C 173.150 173.150 172.981 0.169 RESID 68 (H): CA 55.000 55.000 53.776 1.224 RESID 68 (H): CB 30.530 30.530 32.870 -2.340 RESID 68 (H): H 9.230 9.230 9.020 0.210 RESID 69 (L): N 124.460 124.460 126.275 -1.815 RESID 69 (L): HA 5.190 5.190 5.233 -0.043 RESID 69 (L): C 175.270 175.270 175.011 0.259 RESID 69 (L): CA 53.890 53.890 53.638 0.252 RESID 69 (L): CB 44.380 44.380 43.966 0.414 RESID 69 (L): H 8.340 8.340 8.393 -0.053 RESID 70 (V): N 126.940 126.940 120.727 6.213 RESID 70 (V): HA 4.350 4.350 4.631 -0.281 RESID 70 (V): C 174.000 174.000 174.048 -0.048 RESID 70 (V): CA 60.800 60.800 59.456 1.344 RESID 70 (V): CB 34.910 34.910 35.847 -0.937 RESID 70 (V): H 9.200 9.200 9.061 0.139 RESID 71 (L): N 123.130 123.130 121.229 1.901 RESID 71 (L): HA 5.060 5.060 5.125 -0.065 RESID 71 (L): C 177.830 177.830 177.739 0.091 RESID 71 (L): CA 53.940 53.940 53.461 0.479 RESID 71 (L): CB 42.850 42.850 42.920 -0.070 RESID 71 (L): H 8.120 8.120 8.425 -0.305 RESID 72 (R): N 123.490 123.490 123.922 -0.432 RESID 72 (R): HA 4.301 4.301 4.341 -0.040 RESID 72 (R): C 175.350 175.350 175.247 0.103 RESID 72 (R): CA 55.610 55.610 56.095 -0.485 RESID 72 (R): CB 31.350 31.350 30.968 0.382 RESID 72 (R): H 8.580 8.580 8.109 0.471 N HA C CA CB H RESID 3 (I): -2.631 -0.342 -1.146 0.856 0.191 -0.501 RESID 4 (F): -0.464 0.396 0.562 -0.589 0.557 0.211 RESID 5 (V): -3.155 0.055 -0.351 -0.697 0.790 -0.120 RESID 6 (K): -1.149 0.297 0.840 -0.586 0.740 -0.463 RESID 7 (T): -1.077 0.161 0.341 0.669 0.120 0.339 RESID 8 (L): -1.581 0.340 0.442 -0.497 0.859 0.068 RESID 9 (T): -0.319 0.163 -0.261 -0.690 0.163 -0.066 RESID 10 (G): -1.963 ----- 0.690 0.586 ----- -0.433 RESID 11 (K): 0.792 0.094 0.068 -0.614 0.421 -0.642 RESID 12 (T): 0.373 0.270 -0.446 -0.410 0.532 0.320 RESID 13 (I): 2.569 -0.105 0.304 0.345 0.798 0.391 RESID 14 (T): -1.138 -0.214 -0.133 0.089 0.243 0.224 RESID 15 (L): -0.896 -0.110 -0.586 -0.186 0.662 0.221 RESID 16 (E): 0.221 -0.541 0.113 -0.089 -1.171 -0.446 RESID 17 (V): -1.393 -0.134 -0.232 -1.488 0.733 0.521 RESID 18 (E): -3.787 0.257 0.123 0.165 -2.045 -0.186 RESID 19 (P): ----- -0.043 -2.828 -0.295 0.168 ----- RESID 20 (S): -6.576 0.165 -0.298 -2.213 0.759 -1.123 RESID 21 (D): -0.355 0.051 -0.247 0.742 -0.528 0.333 RESID 22 (T): -5.140 0.183 0.541 -1.676 0.853 -0.203 RESID 23 (I): 0.188 -0.204 1.351 -0.238 -1.953 -0.341 RESID 24 (E): -0.929 -0.050 0.222 0.252 -1.085 1.646 RESID 25 (N): 2.277 0.112 0.407 0.185 0.033 0.210 RESID 26 (V): 0.878 -0.242 0.490 0.929 -0.638 0.361 RESID 27 (K): -1.465 0.444 1.596 -0.354 1.569 0.359 RESID 28 (A): 1.387 0.035 1.318 0.131 -0.721 -0.329 RESID 29 (K): 1.383 0.129 1.235 0.525 0.923 0.488 RESID 30 (I): 0.318 -0.182 1.007 1.152 -1.121 0.294 RESID 31 (Q): 2.192 -0.231 0.286 0.842 -0.788 0.095 RESID 32 (D): 0.138 -0.087 -0.507 0.554 -0.175 0.124 RESID 33 (K): -3.292 0.061 0.065 0.229 1.085 -0.004 RESID 34 (E): -0.872 0.082 0.545 -0.974 1.548 0.455 RESID 35 (G): 0.133 ----- -0.475 0.808 ----- 0.670 RESID 36 (I): -3.268 0.153 -0.661 -0.416 2.173 -1.599 RESID 37 (P): ----- 0.177 0.875 -0.753 0.710 ----- RESID 38 (P): ----- 0.086 -0.279 0.087 1.043 ----- RESID 39 (D): -0.645 -0.004 -0.234 -0.428 -0.758 -0.050 RESID 40 (Q): 0.741 -0.063 -0.028 -0.015 0.021 -0.219 RESID 41 (Q): -2.387 -0.004 0.822 -0.541 2.352 0.009 RESID 42 (R): 0.043 -0.118 -0.508 0.308 -0.765 -0.500 RESID 43 (L): -3.179 ----- 0.366 -1.188 2.414 -0.111 RESID 44 (I): -1.678 0.032 1.683 0.905 2.582 0.366 RESID 45 (F): -2.103 0.095 -0.058 1.408 0.974 -0.192 RESID 46 (A): 1.580 -0.064 -0.040 -0.459 0.024 -0.422 RESID 47 (G): -1.324 ----- -0.331 0.188 ----- -0.324 RESID 48 (K): 0.184 0.038 -0.377 -0.383 -0.269 0.135 RESID 49 (Q): -4.286 -0.063 0.330 -0.321 -0.475 -0.137 RESID 50 (L): -3.058 0.066 1.251 0.672 -0.445 -0.248 RESID 51 (E): -0.749 0.038 -0.888 0.736 -0.560 -0.102 RESID 52 (D): -6.516 -0.062 -0.736 -1.000 0.276 -0.637 RESID 53 (G): 1.100 ----- 0.557 0.007 ----- 0.889 RESID 54 (R): -1.304 0.040 -0.327 -0.172 0.350 0.034 RESID 55 (T): -3.442 0.047 -0.288 -0.733 1.412 -0.333 RESID 56 (L): -5.614 0.073 2.113 0.030 -0.891 -0.808 RESID 57 (S): -1.450 0.246 1.564 -1.004 -0.122 0.287 RESID 58 (D): 3.102 -0.066 0.506 0.759 -0.318 -0.035 RESID 59 (Y): -0.263 0.003 -0.304 1.268 0.781 -0.160 RESID 60 (N): -2.127 -0.021 -0.625 -0.129 -0.444 0.193 RESID 61 (I): -1.062 -0.504 -0.840 0.011 -0.941 -0.318 RESID 62 (Q): 0.515 -0.278 0.376 0.557 -1.346 -0.505 RESID 63 (K): -1.205 -0.138 -0.937 0.234 0.594 -0.035 RESID 64 (E): -3.553 -0.013 -0.535 -0.110 -2.982 0.283 RESID 65 (S): -1.197 0.208 -1.552 -0.200 1.078 -0.077 RESID 66 (T): -1.374 0.055 0.178 0.240 0.288 0.344 RESID 67 (L): -0.248 -0.157 0.284 0.275 -0.848 0.149 RESID 68 (H): -0.023 -0.204 0.169 1.224 -2.340 0.210 RESID 69 (L): -1.815 -0.043 0.259 0.252 0.414 -0.053 RESID 70 (V): 6.213 -0.281 -0.048 1.344 -0.937 0.139 RESID 71 (L): 1.901 -0.065 0.091 0.479 -0.070 -0.305 RESID 72 (R): -0.432 -0.040 0.103 -0.485 0.382 0.471 DATA CS_STAT_INFO N RMS: 2.414 ppm Count: 68 Average Difference: 0.902 +/- 2.256 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 74 Average Difference: -0.030 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.792 ppm Count: 71 Average Difference: -0.111 +/- 0.790 ppm DATA CS_STAT_INFO CA RMS: 0.717 ppm Count: 71 Average Difference: -0.008 +/- 0.723 ppm DATA CS_STAT_INFO CB RMS: 1.080 ppm Count: 67 Average Difference: -0.100 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 68 Average Difference: 0.009 +/- 0.467 ppm ############################################################################ For conformer 274: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.435 2.785 RESID 2 (Q): HA 5.249 5.249 5.215 0.034 RESID 2 (Q): C 175.920 175.920 175.791 0.129 RESID 2 (Q): CA 55.080 55.080 54.845 0.235 RESID 2 (Q): CB 30.760 30.760 30.322 0.438 RESID 2 (Q): H 8.900 8.900 8.418 0.482 RESID 3 (I): N 115.340 115.340 115.677 -0.337 RESID 3 (I): HA 4.213 4.213 4.843 -0.630 RESID 3 (I): C 172.450 172.450 173.734 -1.284 RESID 3 (I): CA 59.570 59.570 58.775 0.795 RESID 3 (I): CB 42.210 42.210 41.955 0.255 RESID 3 (I): H 8.320 8.320 8.743 -0.423 RESID 4 (F): N 118.110 118.110 119.457 -1.347 RESID 4 (F): HA 5.630 5.630 5.531 0.099 RESID 4 (F): C 175.320 175.320 175.563 -0.243 RESID 4 (F): CA 55.210 55.210 55.844 -0.634 RESID 4 (F): CB 41.480 41.480 41.688 -0.208 RESID 4 (F): H 8.610 8.610 9.056 -0.446 RESID 5 (V): N 121.000 121.000 121.449 -0.449 RESID 5 (V): HA 4.725 4.725 4.350 0.375 RESID 5 (V): C 174.870 174.870 174.131 0.739 RESID 5 (V): CA 60.620 60.620 61.516 -0.896 RESID 5 (V): CB 34.230 34.230 33.665 0.565 RESID 5 (V): H 9.300 9.300 9.285 0.015 RESID 6 (K): N 127.520 127.520 129.346 -1.826 RESID 6 (K): HA 5.367 5.367 5.144 0.223 RESID 6 (K): C 177.140 177.140 176.434 0.706 RESID 6 (K): CA 54.520 54.520 53.686 0.834 RESID 6 (K): CB 35.050 35.050 34.347 0.703 RESID 6 (K): H 8.820 8.820 8.209 0.611 RESID 7 (T): N 115.400 115.400 120.200 -4.800 RESID 7 (T): HA 4.970 4.970 4.377 0.593 RESID 7 (T): C 176.910 176.910 175.343 1.567 RESID 7 (T): CA 60.470 60.470 61.986 -1.516 RESID 7 (T): CB 70.630 70.630 69.987 0.643 RESID 7 (T): H 8.730 8.730 8.596 0.134 RESID 8 (L): N 121.330 121.330 122.909 -1.579 RESID 8 (L): HA 4.310 4.310 4.269 0.041 RESID 8 (L): C 178.800 178.800 177.379 1.421 RESID 8 (L): CA 57.580 57.580 57.317 0.263 RESID 8 (L): CB 41.970 41.970 42.203 -0.233 RESID 8 (L): H 9.100 9.100 8.639 0.461 RESID 9 (T): N 105.590 105.590 108.877 -3.287 RESID 9 (T): HA 4.428 4.428 4.367 0.061 RESID 9 (T): C 175.520 175.520 175.342 0.178 RESID 9 (T): CA 61.400 61.400 61.606 -0.206 RESID 9 (T): CB 69.140 69.140 69.156 -0.016 RESID 9 (T): H 7.630 7.630 7.491 0.139 RESID 10 (G): N 108.890 108.890 110.631 -1.741 RESID 10 (G): C 174.070 174.070 173.571 0.499 RESID 10 (G): CA 45.460 45.460 44.919 0.541 RESID 10 (G): H 7.810 7.810 7.959 -0.149 RESID 11 (K): N 121.600 121.600 121.962 -0.362 RESID 11 (K): HA 4.361 4.361 4.475 -0.114 RESID 11 (K): C 175.940 175.940 175.277 0.663 RESID 11 (K): CA 56.280 56.280 56.142 0.138 RESID 11 (K): CB 33.200 33.200 33.558 -0.358 RESID 11 (K): H 7.280 7.280 7.744 -0.464 RESID 12 (T): N 120.440 120.440 120.940 -0.500 RESID 12 (T): HA 5.046 5.046 4.700 0.346 RESID 12 (T): C 174.320 174.320 174.601 -0.281 RESID 12 (T): CA 62.390 62.390 62.210 0.180 RESID 12 (T): CB 69.910 69.910 69.554 0.356 RESID 12 (T): H 8.650 8.650 8.275 0.375 RESID 13 (I): N 127.110 127.110 126.853 0.257 RESID 13 (I): HA 4.544 4.544 4.578 -0.034 RESID 13 (I): C 175.220 175.220 174.678 0.542 RESID 13 (I): CA 59.980 59.980 60.506 -0.526 RESID 13 (I): CB 40.950 40.950 41.448 -0.498 RESID 13 (I): H 9.450 9.450 8.950 0.500 RESID 14 (T): N 121.520 121.520 122.513 -0.993 RESID 14 (T): HA 4.964 4.964 4.930 0.034 RESID 14 (T): C 173.790 173.790 173.708 0.082 RESID 14 (T): CA 61.940 61.940 61.553 0.387 RESID 14 (T): CB 69.650 69.650 69.799 -0.148 RESID 14 (T): H 8.710 8.710 8.271 0.439 RESID 15 (L): N 124.800 124.800 125.957 -1.157 RESID 15 (L): HA 4.780 4.780 4.735 0.045 RESID 15 (L): C 174.670 174.670 174.801 -0.131 RESID 15 (L): CA 52.830 52.830 53.384 -0.554 RESID 15 (L): CB 47.070 47.070 46.262 0.808 RESID 15 (L): H 8.710 8.710 8.946 -0.236 RESID 16 (E): N 122.160 122.160 122.204 -0.044 RESID 16 (E): HA 4.917 4.917 5.250 -0.333 RESID 16 (E): C 175.860 175.860 175.566 0.294 RESID 16 (E): CA 54.820 54.820 55.118 -0.298 RESID 16 (E): CB 29.450 29.450 31.166 -1.716 RESID 16 (E): H 8.140 8.140 8.591 -0.451 RESID 17 (V): N 117.210 117.210 123.388 -6.178 RESID 17 (V): HA 4.714 4.714 4.918 -0.204 RESID 17 (V): C 174.160 174.160 174.065 0.095 RESID 17 (V): CA 58.430 58.430 59.336 -0.905 RESID 17 (V): CB 36.400 36.400 34.951 1.449 RESID 17 (V): H 8.900 8.900 8.874 0.026 RESID 18 (E): N 118.990 118.990 121.198 -2.208 RESID 18 (E): HA 5.079 5.079 4.781 0.298 RESID 18 (E): C 176.160 176.160 176.289 -0.129 RESID 18 (E): CA 52.720 52.720 53.685 -0.966 RESID 18 (E): CB 30.310 30.310 30.542 -0.232 RESID 18 (E): H 8.640 8.640 8.978 -0.338 RESID 19 (P): HA 4.141 4.141 4.272 -0.131 RESID 19 (P): C 175.310 175.310 177.570 -2.260 RESID 19 (P): CA 65.470 65.470 65.628 -0.158 RESID 19 (P): CB 31.950 31.950 32.015 -0.065 RESID 20 (S): N 103.400 103.400 109.874 -6.474 RESID 20 (S): HA 4.370 4.370 4.370 -0.000 RESID 20 (S): C 174.660 174.660 174.651 0.009 RESID 20 (S): CA 57.400 57.400 58.796 -1.396 RESID 20 (S): CB 63.370 63.370 62.772 0.598 RESID 20 (S): H 7.040 7.040 7.990 -0.950 RESID 21 (D): N 123.480 123.480 122.791 0.689 RESID 21 (D): HA 4.695 4.695 4.698 -0.003 RESID 21 (D): C 176.360 176.360 175.888 0.472 RESID 21 (D): CA 55.700 55.700 55.246 0.454 RESID 21 (D): CB 40.800 40.800 41.424 -0.624 RESID 21 (D): H 8.030 8.030 7.863 0.167 RESID 22 (T): N 108.800 108.800 111.405 -2.605 RESID 22 (T): HA 4.920 4.920 5.014 -0.094 RESID 22 (T): C 176.750 176.750 175.959 0.791 RESID 22 (T): CA 59.690 59.690 60.443 -0.753 RESID 22 (T): CB 71.200 71.200 71.494 -0.294 RESID 22 (T): H 7.900 7.900 8.029 -0.129 RESID 23 (I): N 121.190 121.190 122.059 -0.869 RESID 23 (I): HA 3.657 3.657 3.776 -0.119 RESID 23 (I): C 179.040 179.040 177.730 1.310 RESID 23 (I): CA 62.260 62.260 63.040 -0.780 RESID 23 (I): CB 34.350 34.350 36.522 -2.172 RESID 23 (I): H 8.560 8.560 8.509 0.051 RESID 24 (E): N 120.830 120.830 120.560 0.270 RESID 24 (E): HA 3.917 3.917 3.816 0.101 RESID 24 (E): C 178.640 178.640 178.264 0.376 RESID 24 (E): CA 60.220 60.220 60.139 0.081 RESID 24 (E): CB 28.280 28.280 29.414 -1.134 RESID 24 (E): H 9.760 9.760 8.531 1.229 RESID 25 (N): N 120.570 120.570 117.412 3.158 RESID 25 (N): HA 4.525 4.525 4.491 0.034 RESID 25 (N): C 178.380 178.380 178.055 0.325 RESID 25 (N): CA 56.060 56.060 56.079 -0.019 RESID 25 (N): CB 38.450 38.450 38.709 -0.259 RESID 25 (N): H 7.920 7.920 7.713 0.207 RESID 26 (V): N 121.710 121.710 120.448 1.262 RESID 26 (V): HA 3.397 3.397 3.682 -0.285 RESID 26 (V): C 177.950 177.950 177.650 0.300 RESID 26 (V): CA 67.660 67.660 66.159 1.501 RESID 26 (V): CB 30.840 30.840 31.528 -0.688 RESID 26 (V): H 8.070 8.070 8.255 -0.185 RESID 27 (K): N 118.860 118.860 120.728 -1.868 RESID 27 (K): HA 4.580 4.580 4.035 0.545 RESID 27 (K): C 180.550 180.550 178.871 1.679 RESID 27 (K): CA 59.250 59.250 59.807 -0.557 RESID 27 (K): CB 33.730 33.730 32.191 1.539 RESID 27 (K): H 8.560 8.560 8.269 0.291 RESID 28 (A): N 123.440 123.440 122.424 1.016 RESID 28 (A): HA 4.160 4.160 4.124 0.036 RESID 28 (A): C 180.300 180.300 179.142 1.158 RESID 28 (A): CA 55.370 55.370 55.105 0.265 RESID 28 (A): CB 17.710 17.710 18.421 -0.711 RESID 28 (A): H 8.060 8.060 7.608 0.452 RESID 29 (K): N 119.940 119.940 119.182 0.758 RESID 29 (K): HA 4.207 4.207 4.042 0.165 RESID 29 (K): C 180.320 180.320 179.056 1.264 RESID 29 (K): CA 59.650 59.650 59.388 0.262 RESID 29 (K): CB 33.290 33.290 32.393 0.897 RESID 29 (K): H 7.850 7.850 7.552 0.298 RESID 30 (I): N 121.080 121.080 120.064 1.016 RESID 30 (I): HA 3.507 3.507 3.658 -0.151 RESID 30 (I): C 178.310 178.310 177.824 0.486 RESID 30 (I): CA 66.150 66.150 65.537 0.613 RESID 30 (I): CB 36.800 36.800 37.879 -1.079 RESID 30 (I): H 8.280 8.280 8.322 -0.042 RESID 31 (Q): N 123.490 123.490 121.277 2.213 RESID 31 (Q): HA 3.829 3.829 3.938 -0.109 RESID 31 (Q): C 178.890 178.890 178.050 0.840 RESID 31 (Q): CA 60.000 60.000 59.026 0.974 RESID 31 (Q): CB 27.720 27.720 28.539 -0.819 RESID 31 (Q): H 8.580 8.580 8.126 0.454 RESID 32 (D): N 119.360 119.360 118.450 0.910 RESID 32 (D): HA 4.354 4.354 4.430 -0.076 RESID 32 (D): C 177.250 177.250 177.436 -0.186 RESID 32 (D): CA 57.190 57.190 56.310 0.880 RESID 32 (D): CB 40.580 40.580 40.635 -0.055 RESID 32 (D): H 8.010 8.010 7.976 0.034 RESID 33 (K): N 115.130 115.130 117.455 -2.325 RESID 33 (K): HA 4.337 4.337 4.545 -0.208 RESID 33 (K): C 177.870 177.870 177.783 0.087 RESID 33 (K): CA 58.050 58.050 57.171 0.879 RESID 33 (K): CB 34.170 34.170 34.226 -0.056 RESID 33 (K): H 7.430 7.430 7.732 -0.302 RESID 34 (E): N 113.870 113.870 115.136 -1.266 RESID 34 (E): HA 4.625 4.625 4.556 0.069 RESID 34 (E): C 177.840 177.840 177.098 0.742 RESID 34 (E): CA 55.170 55.170 55.528 -0.358 RESID 34 (E): CB 32.660 32.660 31.951 0.709 RESID 34 (E): H 8.740 8.740 7.665 1.075 RESID 35 (G): N 108.650 108.650 109.570 -0.920 RESID 35 (G): C 173.960 173.960 174.610 -0.650 RESID 35 (G): CA 46.080 46.080 45.951 0.129 RESID 35 (G): H 8.530 8.530 8.219 0.311 RESID 36 (I): N 119.880 119.880 121.671 -1.791 RESID 36 (I): HA 4.445 4.445 4.194 0.251 RESID 36 (I): C 173.590 173.590 174.519 -0.929 RESID 36 (I): CA 57.750 57.750 58.677 -0.927 RESID 36 (I): CB 40.580 40.580 37.852 2.728 RESID 36 (I): H 6.150 6.150 7.756 -1.606 RESID 37 (P): HA 4.634 4.634 4.694 -0.060 RESID 37 (P): C 176.940 176.940 176.264 0.676 RESID 37 (P): CA 61.660 61.660 61.425 0.235 RESID 37 (P): CB 31.850 31.850 31.416 0.434 RESID 38 (P): HA 4.117 4.117 4.138 -0.021 RESID 38 (P): C 178.320 178.320 178.481 -0.161 RESID 38 (P): CA 66.260 66.260 65.946 0.314 RESID 38 (P): CB 32.890 32.890 31.861 1.029 RESID 39 (D): N 113.380 113.380 113.585 -0.205 RESID 39 (D): HA 4.430 4.430 4.498 -0.068 RESID 39 (D): C 177.090 177.090 177.129 -0.039 RESID 39 (D): CA 55.640 55.640 55.551 0.089 RESID 39 (D): CB 39.540 39.540 40.495 -0.954 RESID 39 (D): H 8.550 8.550 8.675 -0.125 RESID 40 (Q): N 116.780 116.780 116.775 0.005 RESID 40 (Q): HA 4.464 4.464 4.470 -0.006 RESID 40 (Q): C 175.380 175.380 175.526 -0.146 RESID 40 (Q): CA 55.640 55.640 56.011 -0.371 RESID 40 (Q): CB 30.140 30.140 30.443 -0.303 RESID 40 (Q): H 7.820 7.820 7.836 -0.016 RESID 41 (Q): N 117.720 117.720 119.922 -2.202 RESID 41 (Q): HA 4.244 4.244 4.324 -0.080 RESID 41 (Q): C 176.300 176.300 174.838 1.462 RESID 41 (Q): CA 56.470 56.470 56.676 -0.206 RESID 41 (Q): CB 31.650 31.650 29.889 1.761 RESID 41 (Q): H 7.480 7.480 7.379 0.101 RESID 42 (R): N 122.680 122.680 123.891 -1.211 RESID 42 (R): HA 4.500 4.500 4.701 -0.201 RESID 42 (R): C 174.050 174.050 173.890 0.160 RESID 42 (R): CA 55.050 55.050 54.787 0.263 RESID 42 (R): CB 31.750 31.750 33.224 -1.474 RESID 42 (R): H 8.530 8.530 8.464 0.066 RESID 43 (L): N 124.040 124.040 126.813 -2.773 RESID 43 (L): C 175.290 175.290 175.699 -0.409 RESID 43 (L): CA 52.980 52.980 54.661 -1.681 RESID 43 (L): CB 45.790 45.790 43.876 1.914 RESID 43 (L): H 8.820 8.820 8.754 0.066 RESID 44 (I): N 121.920 121.920 122.797 -0.877 RESID 44 (I): HA 4.992 4.992 5.054 -0.062 RESID 44 (I): C 176.060 176.060 174.576 1.484 RESID 44 (I): CA 58.980 58.980 58.874 0.106 RESID 44 (I): CB 41.420 41.420 38.882 2.538 RESID 44 (I): H 9.030 9.030 8.380 0.650 RESID 45 (F): N 125.390 125.390 128.372 -2.982 RESID 45 (F): HA 5.045 5.045 4.925 0.120 RESID 45 (F): C 174.470 174.470 174.685 -0.215 RESID 45 (F): CA 57.020 57.020 55.796 1.224 RESID 45 (F): CB 43.760 43.760 42.838 0.922 RESID 45 (F): H 8.830 8.830 7.961 0.869 RESID 46 (A): N 132.200 132.200 129.268 2.932 RESID 46 (A): HA 3.690 3.690 3.686 0.004 RESID 46 (A): C 177.290 177.290 177.461 -0.171 RESID 46 (A): CA 52.540 52.540 52.735 -0.195 RESID 46 (A): CB 16.570 16.570 16.571 -0.001 RESID 46 (A): H 8.810 8.810 8.615 0.195 RESID 47 (G): N 102.340 102.340 103.163 -0.823 RESID 47 (G): C 173.810 173.810 174.605 -0.795 RESID 47 (G): CA 45.350 45.350 44.852 0.497 RESID 47 (G): H 8.130 8.130 8.400 -0.270 RESID 48 (K): N 121.570 121.570 121.941 -0.371 RESID 48 (K): HA 4.622 4.622 4.588 0.034 RESID 48 (K): C 174.700 174.700 176.057 -1.357 RESID 48 (K): CA 54.550 54.550 54.540 0.010 RESID 48 (K): CB 34.530 34.530 33.356 1.174 RESID 48 (K): H 7.980 7.980 7.820 0.160 RESID 49 (Q): N 122.410 122.410 120.797 1.613 RESID 49 (Q): HA 4.560 4.560 4.267 0.293 RESID 49 (Q): C 175.670 175.670 176.002 -0.332 RESID 49 (Q): CA 55.740 55.740 56.273 -0.533 RESID 49 (Q): CB 29.000 29.000 29.045 -0.045 RESID 49 (Q): H 8.600 8.600 8.456 0.144 RESID 50 (L): N 125.520 125.520 125.691 -0.171 RESID 50 (L): HA 4.090 4.090 4.157 -0.067 RESID 50 (L): C 176.660 176.660 176.396 0.264 RESID 50 (L): CA 54.240 54.240 54.130 0.110 RESID 50 (L): CB 41.570 41.570 42.042 -0.472 RESID 50 (L): H 8.530 8.530 8.755 -0.225 RESID 51 (E): N 122.940 122.940 124.087 -1.147 RESID 51 (E): HA 4.488 4.488 4.464 0.024 RESID 51 (E): C 175.870 175.870 177.011 -1.141 RESID 51 (E): CA 55.960 55.960 55.338 0.622 RESID 51 (E): CB 31.570 31.570 30.956 0.614 RESID 51 (E): H 8.400 8.400 8.546 -0.146 RESID 52 (D): N 120.030 120.030 128.207 -8.177 RESID 52 (D): HA 4.359 4.359 4.374 -0.015 RESID 52 (D): C 177.330 177.330 177.455 -0.125 RESID 52 (D): CA 56.960 56.960 56.929 0.031 RESID 52 (D): CB 40.850 40.850 40.657 0.193 RESID 52 (D): H 8.160 8.160 8.853 -0.693 RESID 53 (G): N 106.660 106.660 104.902 1.758 RESID 53 (G): C 174.870 174.870 174.156 0.714 RESID 53 (G): CA 45.170 45.170 44.559 0.611 RESID 53 (G): H 9.390 9.390 8.400 0.990 RESID 54 (R): N 119.050 119.050 120.270 -1.220 RESID 54 (R): HA 4.695 4.695 4.602 0.093 RESID 54 (R): C 175.350 175.350 175.695 -0.345 RESID 54 (R): CA 54.390 54.390 54.892 -0.502 RESID 54 (R): CB 32.650 32.650 32.727 -0.077 RESID 54 (R): H 7.460 7.460 7.490 -0.030 RESID 55 (T): N 108.400 108.400 112.289 -3.889 RESID 55 (T): HA 5.240 5.240 4.992 0.248 RESID 55 (T): C 176.560 176.560 176.406 0.154 RESID 55 (T): CA 59.690 59.690 60.341 -0.651 RESID 55 (T): CB 72.260 72.260 71.042 1.218 RESID 55 (T): H 8.730 8.730 9.148 -0.418 RESID 56 (L): N 117.920 117.920 122.285 -4.365 RESID 56 (L): HA 4.060 4.060 3.927 0.133 RESID 56 (L): C 180.810 180.810 178.941 1.869 RESID 56 (L): CA 58.710 58.710 58.446 0.265 RESID 56 (L): CB 40.370 40.370 41.187 -0.817 RESID 56 (L): H 8.140 8.140 8.854 -0.714 RESID 57 (S): N 113.330 113.330 114.669 -1.339 RESID 57 (S): HA 4.370 4.370 4.196 0.174 RESID 57 (S): C 178.310 178.310 177.056 1.254 RESID 57 (S): CA 61.080 61.080 62.166 -1.086 RESID 57 (S): CB 62.530 62.530 62.728 -0.198 RESID 57 (S): H 8.470 8.470 8.318 0.152 RESID 58 (D): N 124.190 124.190 121.934 2.256 RESID 58 (D): HA 4.296 4.296 4.376 -0.080 RESID 58 (D): C 177.400 177.400 177.030 0.370 RESID 58 (D): CA 57.180 57.180 56.579 0.601 RESID 58 (D): CB 40.100 40.100 40.335 -0.235 RESID 58 (D): H 7.930 7.930 7.729 0.201 RESID 59 (Y): N 115.510 115.510 115.273 0.237 RESID 59 (Y): HA 4.670 4.670 4.709 -0.039 RESID 59 (Y): C 174.700 174.700 175.431 -0.731 RESID 59 (Y): CA 58.250 58.250 57.137 1.113 RESID 59 (Y): CB 40.070 40.070 38.543 1.527 RESID 59 (Y): H 7.250 7.250 7.215 0.035 RESID 60 (N): N 115.900 115.900 117.701 -1.801 RESID 60 (N): HA 4.355 4.355 4.401 -0.046 RESID 60 (N): C 174.340 174.340 174.586 -0.246 RESID 60 (N): CA 54.120 54.120 54.218 -0.098 RESID 60 (N): CB 37.410 37.410 37.369 0.041 RESID 60 (N): H 8.150 8.150 7.803 0.347 RESID 61 (I): N 118.600 118.600 120.387 -1.787 RESID 61 (I): HA 3.393 3.393 3.787 -0.394 RESID 61 (I): C 174.610 174.610 174.746 -0.136 RESID 61 (I): CA 62.420 62.420 61.623 0.797 RESID 61 (I): CB 36.740 36.740 37.279 -0.539 RESID 61 (I): H 7.250 7.250 8.027 -0.777 RESID 62 (Q): N 124.740 124.740 125.408 -0.668 RESID 62 (Q): HA 4.506 4.506 4.730 -0.224 RESID 62 (Q): C 175.970 175.970 175.743 0.227 RESID 62 (Q): CA 53.660 53.660 53.614 0.046 RESID 62 (Q): CB 31.650 31.650 31.612 0.038 RESID 62 (Q): H 7.610 7.610 7.917 -0.307 RESID 63 (K): N 120.300 120.300 123.307 -3.007 RESID 63 (K): HA 4.001 4.001 3.996 0.005 RESID 63 (K): C 175.810 175.810 176.968 -1.158 RESID 63 (K): CA 57.790 57.790 58.327 -0.537 RESID 63 (K): CB 32.650 32.650 32.004 0.646 RESID 63 (K): H 8.490 8.490 8.672 -0.182 RESID 64 (E): N 113.950 113.950 120.339 -6.389 RESID 64 (E): HA 3.465 3.465 3.759 -0.294 RESID 64 (E): C 175.250 175.250 175.461 -0.211 RESID 64 (E): CA 57.890 57.890 58.454 -0.564 RESID 64 (E): CB 25.900 25.900 29.301 -3.401 RESID 64 (E): H 9.280 9.280 9.064 0.216 RESID 65 (S): N 114.730 114.730 116.061 -1.331 RESID 65 (S): HA 4.640 4.640 4.397 0.243 RESID 65 (S): C 172.160 172.160 173.927 -1.767 RESID 65 (S): CA 60.890 60.890 61.114 -0.224 RESID 65 (S): CB 64.910 64.910 63.789 1.121 RESID 65 (S): H 7.670 7.670 7.916 -0.246 RESID 66 (T): N 117.110 117.110 119.857 -2.747 RESID 66 (T): HA 5.270 5.270 5.212 0.058 RESID 66 (T): C 173.950 173.950 174.607 -0.657 RESID 66 (T): CA 62.340 62.340 62.105 0.235 RESID 66 (T): CB 70.080 70.080 69.983 0.097 RESID 66 (T): H 8.730 8.730 8.417 0.313 RESID 67 (L): N 127.110 127.110 126.793 0.317 RESID 67 (L): HA 5.060 5.060 4.655 0.405 RESID 67 (L): C 175.770 175.770 176.367 -0.597 RESID 67 (L): CA 53.900 53.900 53.843 0.057 RESID 67 (L): CB 44.260 44.260 43.446 0.814 RESID 67 (L): H 9.410 9.410 9.120 0.290 RESID 68 (H): N 118.380 118.380 119.541 -1.161 RESID 68 (H): HA 5.240 5.240 5.137 0.103 RESID 68 (H): C 173.150 173.150 174.076 -0.926 RESID 68 (H): CA 55.000 55.000 55.340 -0.340 RESID 68 (H): CB 30.530 30.530 32.729 -2.199 RESID 68 (H): H 9.230 9.230 8.318 0.912 RESID 69 (L): N 124.460 124.460 128.864 -4.404 RESID 69 (L): HA 5.190 5.190 4.643 0.547 RESID 69 (L): C 175.270 175.270 174.908 0.362 RESID 69 (L): CA 53.890 53.890 55.156 -1.266 RESID 69 (L): CB 44.380 44.380 42.763 1.617 RESID 69 (L): H 8.340 8.340 8.537 -0.197 RESID 70 (V): N 126.940 126.940 125.661 1.279 RESID 70 (V): HA 4.350 4.350 4.285 0.065 RESID 70 (V): C 174.000 174.000 174.753 -0.753 RESID 70 (V): CA 60.800 60.800 61.095 -0.295 RESID 70 (V): CB 34.910 34.910 34.364 0.546 RESID 70 (V): H 9.200 9.200 8.736 0.464 RESID 71 (L): N 123.130 123.130 125.080 -1.950 RESID 71 (L): HA 5.060 5.060 5.113 -0.053 RESID 71 (L): C 177.830 177.830 177.238 0.592 RESID 71 (L): CA 53.940 53.940 53.574 0.366 RESID 71 (L): CB 42.850 42.850 42.692 0.158 RESID 71 (L): H 8.120 8.120 8.368 -0.248 RESID 72 (R): N 123.490 123.490 126.073 -2.583 RESID 72 (R): HA 4.301 4.301 4.461 -0.160 RESID 72 (R): C 175.350 175.350 176.024 -0.674 RESID 72 (R): CA 55.610 55.610 55.513 0.097 RESID 72 (R): CB 31.350 31.350 29.664 1.686 RESID 72 (R): H 8.580 8.580 8.689 -0.109 N HA C CA CB H RESID 3 (I): -0.337 -0.630 -1.284 0.795 0.255 -0.423 RESID 4 (F): -1.347 0.099 -0.243 -0.634 -0.208 -0.446 RESID 5 (V): -0.449 0.375 0.739 -0.896 0.565 0.015 RESID 6 (K): -1.826 0.223 0.706 0.834 0.703 0.611 RESID 7 (T): -4.800 0.593 1.567 -1.516 0.643 0.134 RESID 8 (L): -1.579 0.041 1.421 0.263 -0.233 0.461 RESID 9 (T): -3.287 0.061 0.178 -0.206 -0.016 0.139 RESID 10 (G): -1.741 ----- 0.499 0.541 ----- -0.149 RESID 11 (K): -0.362 -0.114 0.663 0.138 -0.358 -0.464 RESID 12 (T): -0.500 0.346 -0.281 0.180 0.356 0.375 RESID 13 (I): 0.257 -0.034 0.542 -0.526 -0.498 0.500 RESID 14 (T): -0.993 0.034 0.082 0.387 -0.148 0.439 RESID 15 (L): -1.157 0.045 -0.131 -0.554 0.808 -0.236 RESID 16 (E): -0.044 -0.333 0.294 -0.298 -1.716 -0.451 RESID 17 (V): -6.178 -0.204 0.095 -0.905 1.449 0.026 RESID 18 (E): -2.208 0.298 -0.129 -0.966 -0.232 -0.338 RESID 19 (P): ----- -0.131 -2.260 -0.158 -0.065 ----- RESID 20 (S): -6.474 -0.000 0.009 -1.396 0.598 -0.950 RESID 21 (D): 0.689 -0.003 0.472 0.454 -0.624 0.167 RESID 22 (T): -2.605 -0.094 0.791 -0.753 -0.294 -0.129 RESID 23 (I): -0.869 -0.119 1.310 -0.780 -2.172 0.051 RESID 24 (E): 0.270 0.101 0.376 0.081 -1.134 1.229 RESID 25 (N): 3.158 0.034 0.325 -0.019 -0.259 0.207 RESID 26 (V): 1.262 -0.285 0.300 1.501 -0.688 -0.185 RESID 27 (K): -1.868 0.545 1.679 -0.557 1.539 0.291 RESID 28 (A): 1.016 0.036 1.158 0.265 -0.711 0.452 RESID 29 (K): 0.758 0.165 1.264 0.262 0.897 0.298 RESID 30 (I): 1.016 -0.151 0.486 0.613 -1.079 -0.042 RESID 31 (Q): 2.213 -0.109 0.840 0.974 -0.819 0.454 RESID 32 (D): 0.910 -0.076 -0.186 0.880 -0.055 0.034 RESID 33 (K): -2.325 -0.208 0.087 0.879 -0.056 -0.302 RESID 34 (E): -1.266 0.069 0.742 -0.358 0.709 1.075 RESID 35 (G): -0.920 ----- -0.650 0.129 ----- 0.311 RESID 36 (I): -1.791 0.251 -0.929 -0.927 2.728 -1.606 RESID 37 (P): ----- -0.060 0.676 0.235 0.434 ----- RESID 38 (P): ----- -0.021 -0.161 0.314 1.029 ----- RESID 39 (D): -0.205 -0.068 -0.039 0.089 -0.954 -0.125 RESID 40 (Q): 0.005 -0.006 -0.146 -0.371 -0.303 -0.016 RESID 41 (Q): -2.202 -0.080 1.462 -0.206 1.761 0.101 RESID 42 (R): -1.211 -0.201 0.160 0.263 -1.474 0.066 RESID 43 (L): -2.773 ----- -0.409 -1.681 1.914 0.066 RESID 44 (I): -0.877 -0.062 1.484 0.106 2.538 0.650 RESID 45 (F): -2.982 0.120 -0.215 1.224 0.922 0.869 RESID 46 (A): 2.932 0.004 -0.171 -0.195 -0.001 0.195 RESID 47 (G): -0.823 ----- -0.795 0.497 ----- -0.270 RESID 48 (K): -0.371 0.034 -1.357 0.010 1.174 0.160 RESID 49 (Q): 1.613 0.293 -0.332 -0.533 -0.045 0.144 RESID 50 (L): -0.171 -0.067 0.264 0.110 -0.472 -0.225 RESID 51 (E): -1.147 0.024 -1.141 0.622 0.614 -0.146 RESID 52 (D): -8.177 -0.015 -0.125 0.031 0.193 -0.693 RESID 53 (G): 1.758 ----- 0.714 0.611 ----- 0.990 RESID 54 (R): -1.220 0.093 -0.345 -0.502 -0.077 -0.030 RESID 55 (T): -3.889 0.248 0.154 -0.651 1.218 -0.418 RESID 56 (L): -4.365 0.133 1.869 0.265 -0.817 -0.714 RESID 57 (S): -1.339 0.174 1.254 -1.086 -0.198 0.152 RESID 58 (D): 2.256 -0.080 0.370 0.601 -0.235 0.201 RESID 59 (Y): 0.237 -0.039 -0.731 1.113 1.527 0.035 RESID 60 (N): -1.801 -0.046 -0.246 -0.098 0.041 0.347 RESID 61 (I): -1.787 -0.394 -0.136 0.797 -0.539 -0.777 RESID 62 (Q): -0.668 -0.224 0.227 0.046 0.038 -0.307 RESID 63 (K): -3.007 0.005 -1.158 -0.537 0.646 -0.182 RESID 64 (E): -6.389 -0.294 -0.211 -0.564 -3.401 0.216 RESID 65 (S): -1.331 0.243 -1.767 -0.224 1.121 -0.246 RESID 66 (T): -2.747 0.058 -0.657 0.235 0.097 0.313 RESID 67 (L): 0.317 0.405 -0.597 0.057 0.814 0.290 RESID 68 (H): -1.161 0.103 -0.926 -0.340 -2.199 0.912 RESID 69 (L): -4.404 0.547 0.362 -1.266 1.617 -0.197 RESID 70 (V): 1.279 0.065 -0.753 -0.295 0.546 0.464 RESID 71 (L): -1.950 -0.053 0.592 0.366 0.158 -0.248 RESID 72 (R): -2.583 -0.160 -0.674 0.097 1.686 -0.109 DATA CS_STAT_INFO N RMS: 2.519 ppm Count: 68 Average Difference: 1.173 +/- 2.246 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 74 Average Difference: -0.050 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.825 ppm Count: 71 Average Difference: -0.101 +/- 0.825 ppm DATA CS_STAT_INFO CA RMS: 0.658 ppm Count: 71 Average Difference: 0.041 +/- 0.662 ppm DATA CS_STAT_INFO CB RMS: 1.083 ppm Count: 67 Average Difference: -0.145 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 68 Average Difference: -0.051 +/- 0.477 ppm ############################################################################ For conformer 275: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.441 1.779 RESID 2 (Q): HA 5.249 5.249 5.124 0.125 RESID 2 (Q): C 175.920 175.920 175.899 0.021 RESID 2 (Q): CA 55.080 55.080 54.514 0.567 RESID 2 (Q): CB 30.760 30.760 29.133 1.627 RESID 2 (Q): H 8.900 8.900 8.436 0.464 RESID 3 (I): N 115.340 115.340 117.248 -1.908 RESID 3 (I): HA 4.213 4.213 4.233 -0.020 RESID 3 (I): C 172.450 172.450 173.655 -1.205 RESID 3 (I): CA 59.570 59.570 59.219 0.351 RESID 3 (I): CB 42.210 42.210 41.816 0.394 RESID 3 (I): H 8.320 8.320 8.278 0.042 RESID 4 (F): N 118.110 118.110 118.628 -0.518 RESID 4 (F): HA 5.630 5.630 5.329 0.301 RESID 4 (F): C 175.320 175.320 175.148 0.172 RESID 4 (F): CA 55.210 55.210 55.618 -0.408 RESID 4 (F): CB 41.480 41.480 40.720 0.760 RESID 4 (F): H 8.610 8.610 8.306 0.304 RESID 5 (V): N 121.000 121.000 123.312 -2.312 RESID 5 (V): HA 4.725 4.725 4.686 0.039 RESID 5 (V): C 174.870 174.870 174.669 0.201 RESID 5 (V): CA 60.620 60.620 61.297 -0.677 RESID 5 (V): CB 34.230 34.230 34.041 0.189 RESID 5 (V): H 9.300 9.300 9.323 -0.023 RESID 6 (K): N 127.520 127.520 128.442 -0.922 RESID 6 (K): HA 5.367 5.367 5.112 0.255 RESID 6 (K): C 177.140 177.140 176.271 0.869 RESID 6 (K): CA 54.520 54.520 54.560 -0.040 RESID 6 (K): CB 35.050 35.050 35.854 -0.804 RESID 6 (K): H 8.820 8.820 9.234 -0.414 RESID 7 (T): N 115.400 115.400 117.598 -2.198 RESID 7 (T): HA 4.970 4.970 4.926 0.044 RESID 7 (T): C 176.910 176.910 174.939 1.971 RESID 7 (T): CA 60.470 60.470 60.373 0.097 RESID 7 (T): CB 70.630 70.630 71.006 -0.376 RESID 7 (T): H 8.730 8.730 8.560 0.170 RESID 8 (L): N 121.330 121.330 120.089 1.241 RESID 8 (L): HA 4.310 4.310 4.426 -0.116 RESID 8 (L): C 178.800 178.800 177.981 0.819 RESID 8 (L): CA 57.580 57.580 55.959 1.621 RESID 8 (L): CB 41.970 41.970 41.922 0.048 RESID 8 (L): H 9.100 9.100 8.613 0.487 RESID 9 (T): N 105.590 105.590 110.296 -4.706 RESID 9 (T): HA 4.428 4.428 4.306 0.122 RESID 9 (T): C 175.520 175.520 175.581 -0.061 RESID 9 (T): CA 61.400 61.400 62.604 -1.204 RESID 9 (T): CB 69.140 69.140 69.459 -0.319 RESID 9 (T): H 7.630 7.630 7.579 0.051 RESID 10 (G): N 108.890 108.890 109.170 -0.280 RESID 10 (G): C 174.070 174.070 174.264 -0.194 RESID 10 (G): CA 45.460 45.460 44.530 0.930 RESID 10 (G): H 7.810 7.810 7.510 0.300 RESID 11 (K): N 121.600 121.600 122.178 -0.578 RESID 11 (K): HA 4.361 4.361 4.391 -0.030 RESID 11 (K): C 175.940 175.940 175.511 0.429 RESID 11 (K): CA 56.280 56.280 56.952 -0.672 RESID 11 (K): CB 33.200 33.200 33.379 -0.179 RESID 11 (K): H 7.280 7.280 7.969 -0.689 RESID 12 (T): N 120.440 120.440 120.239 0.201 RESID 12 (T): HA 5.046 5.046 5.205 -0.159 RESID 12 (T): C 174.320 174.320 173.925 0.395 RESID 12 (T): CA 62.390 62.390 61.164 1.226 RESID 12 (T): CB 69.910 69.910 70.600 -0.690 RESID 12 (T): H 8.650 8.650 8.178 0.472 RESID 13 (I): N 127.110 127.110 122.985 4.125 RESID 13 (I): HA 4.544 4.544 4.748 -0.204 RESID 13 (I): C 175.220 175.220 175.078 0.142 RESID 13 (I): CA 59.980 59.980 59.483 0.497 RESID 13 (I): CB 40.950 40.950 40.354 0.596 RESID 13 (I): H 9.450 9.450 9.138 0.312 RESID 14 (T): N 121.520 121.520 122.428 -0.908 RESID 14 (T): HA 4.964 4.964 5.253 -0.289 RESID 14 (T): C 173.790 173.790 174.067 -0.277 RESID 14 (T): CA 61.940 61.940 62.302 -0.362 RESID 14 (T): CB 69.650 69.650 69.926 -0.276 RESID 14 (T): H 8.710 8.710 8.594 0.116 RESID 15 (L): N 124.800 124.800 125.374 -0.574 RESID 15 (L): HA 4.780 4.780 4.738 0.042 RESID 15 (L): C 174.670 174.670 175.157 -0.487 RESID 15 (L): CA 52.830 52.830 53.781 -0.951 RESID 15 (L): CB 47.070 47.070 44.848 2.222 RESID 15 (L): H 8.710 8.710 8.727 -0.017 RESID 16 (E): N 122.160 122.160 125.099 -2.939 RESID 16 (E): HA 4.917 4.917 4.890 0.027 RESID 16 (E): C 175.860 175.860 176.038 -0.178 RESID 16 (E): CA 54.820 54.820 56.066 -1.246 RESID 16 (E): CB 29.450 29.450 29.430 0.020 RESID 16 (E): H 8.140 8.140 8.755 -0.615 RESID 17 (V): N 117.210 117.210 119.466 -2.256 RESID 17 (V): HA 4.714 4.714 5.119 -0.405 RESID 17 (V): C 174.160 174.160 174.422 -0.262 RESID 17 (V): CA 58.430 58.430 58.908 -0.478 RESID 17 (V): CB 36.400 36.400 36.373 0.027 RESID 17 (V): H 8.900 8.900 8.763 0.137 RESID 18 (E): N 118.990 118.990 120.473 -1.483 RESID 18 (E): HA 5.079 5.079 4.858 0.221 RESID 18 (E): C 176.160 176.160 175.047 1.113 RESID 18 (E): CA 52.720 52.720 52.959 -0.239 RESID 18 (E): CB 30.310 30.310 29.884 0.426 RESID 18 (E): H 8.640 8.640 9.121 -0.481 RESID 19 (P): HA 4.141 4.141 4.307 -0.166 RESID 19 (P): C 175.310 175.310 177.803 -2.493 RESID 19 (P): CA 65.470 65.470 65.446 0.024 RESID 19 (P): CB 31.950 31.950 31.832 0.118 RESID 20 (S): N 103.400 103.400 110.747 -7.347 RESID 20 (S): HA 4.370 4.370 4.366 0.004 RESID 20 (S): C 174.660 174.660 174.573 0.087 RESID 20 (S): CA 57.400 57.400 58.496 -1.096 RESID 20 (S): CB 63.370 63.370 63.079 0.291 RESID 20 (S): H 7.040 7.040 8.071 -1.031 RESID 21 (D): N 123.480 123.480 122.632 0.848 RESID 21 (D): HA 4.695 4.695 4.639 0.056 RESID 21 (D): C 176.360 176.360 175.909 0.451 RESID 21 (D): CA 55.700 55.700 55.639 0.061 RESID 21 (D): CB 40.800 40.800 41.600 -0.800 RESID 21 (D): H 8.030 8.030 7.574 0.456 RESID 22 (T): N 108.800 108.800 111.524 -2.724 RESID 22 (T): HA 4.920 4.920 4.762 0.158 RESID 22 (T): C 176.750 176.750 175.977 0.773 RESID 22 (T): CA 59.690 59.690 60.414 -0.724 RESID 22 (T): CB 71.200 71.200 71.087 0.113 RESID 22 (T): H 7.900 7.900 8.143 -0.243 RESID 23 (I): N 121.190 121.190 121.750 -0.560 RESID 23 (I): HA 3.657 3.657 3.813 -0.156 RESID 23 (I): C 179.040 179.040 177.807 1.233 RESID 23 (I): CA 62.260 62.260 62.987 -0.728 RESID 23 (I): CB 34.350 34.350 36.412 -2.062 RESID 23 (I): H 8.560 8.560 8.474 0.086 RESID 24 (E): N 120.830 120.830 121.134 -0.304 RESID 24 (E): HA 3.917 3.917 3.876 0.041 RESID 24 (E): C 178.640 178.640 178.240 0.400 RESID 24 (E): CA 60.220 60.220 60.309 -0.089 RESID 24 (E): CB 28.280 28.280 29.533 -1.253 RESID 24 (E): H 9.760 9.760 8.318 1.442 RESID 25 (N): N 120.570 120.570 118.145 2.425 RESID 25 (N): HA 4.525 4.525 4.495 0.030 RESID 25 (N): C 178.380 178.380 177.967 0.413 RESID 25 (N): CA 56.060 56.060 56.139 -0.079 RESID 25 (N): CB 38.450 38.450 38.825 -0.375 RESID 25 (N): H 7.920 7.920 7.946 -0.026 RESID 26 (V): N 121.710 121.710 120.951 0.759 RESID 26 (V): HA 3.397 3.397 3.538 -0.141 RESID 26 (V): C 177.950 177.950 177.661 0.289 RESID 26 (V): CA 67.660 67.660 66.996 0.664 RESID 26 (V): CB 30.840 30.840 31.656 -0.816 RESID 26 (V): H 8.070 8.070 8.509 -0.439 RESID 27 (K): N 118.860 118.860 120.045 -1.185 RESID 27 (K): HA 4.580 4.580 4.109 0.471 RESID 27 (K): C 180.550 180.550 179.057 1.493 RESID 27 (K): CA 59.250 59.250 59.788 -0.538 RESID 27 (K): CB 33.730 33.730 32.243 1.487 RESID 27 (K): H 8.560 8.560 8.088 0.472 RESID 28 (A): N 123.440 123.440 121.056 2.384 RESID 28 (A): HA 4.160 4.160 4.120 0.040 RESID 28 (A): C 180.300 180.300 179.344 0.956 RESID 28 (A): CA 55.370 55.370 54.866 0.504 RESID 28 (A): CB 17.710 17.710 18.454 -0.744 RESID 28 (A): H 8.060 8.060 7.733 0.327 RESID 29 (K): N 119.940 119.940 119.310 0.630 RESID 29 (K): HA 4.207 4.207 4.008 0.199 RESID 29 (K): C 180.320 180.320 179.021 1.299 RESID 29 (K): CA 59.650 59.650 59.400 0.250 RESID 29 (K): CB 33.290 33.290 32.343 0.947 RESID 29 (K): H 7.850 7.850 7.873 -0.023 RESID 30 (I): N 121.080 121.080 120.455 0.625 RESID 30 (I): HA 3.507 3.507 3.596 -0.089 RESID 30 (I): C 178.310 178.310 177.228 1.082 RESID 30 (I): CA 66.150 66.150 65.416 0.734 RESID 30 (I): CB 36.800 36.800 37.652 -0.852 RESID 30 (I): H 8.280 8.280 8.342 -0.062 RESID 31 (Q): N 123.490 123.490 120.770 2.720 RESID 31 (Q): HA 3.829 3.829 3.830 -0.001 RESID 31 (Q): C 178.890 178.890 178.080 0.810 RESID 31 (Q): CA 60.000 60.000 59.699 0.301 RESID 31 (Q): CB 27.720 27.720 28.380 -0.660 RESID 31 (Q): H 8.580 8.580 8.090 0.490 RESID 32 (D): N 119.360 119.360 119.107 0.253 RESID 32 (D): HA 4.354 4.354 4.324 0.030 RESID 32 (D): C 177.250 177.250 178.213 -0.963 RESID 32 (D): CA 57.190 57.190 56.926 0.264 RESID 32 (D): CB 40.580 40.580 40.733 -0.153 RESID 32 (D): H 8.010 8.010 7.812 0.198 RESID 33 (K): N 115.130 115.130 118.888 -3.758 RESID 33 (K): HA 4.337 4.337 4.126 0.211 RESID 33 (K): C 177.870 177.870 178.543 -0.673 RESID 33 (K): CA 58.050 58.050 58.467 -0.417 RESID 33 (K): CB 34.170 34.170 32.705 1.465 RESID 33 (K): H 7.430 7.430 7.589 -0.159 RESID 34 (E): N 113.870 113.870 115.278 -1.408 RESID 34 (E): HA 4.625 4.625 4.428 0.197 RESID 34 (E): C 177.840 177.840 177.440 0.400 RESID 34 (E): CA 55.170 55.170 55.902 -0.732 RESID 34 (E): CB 32.660 32.660 31.594 1.066 RESID 34 (E): H 8.740 8.740 8.093 0.647 RESID 35 (G): N 108.650 108.650 108.461 0.189 RESID 35 (G): C 173.960 173.960 174.269 -0.309 RESID 35 (G): CA 46.080 46.080 45.609 0.471 RESID 35 (G): H 8.530 8.530 8.521 0.009 RESID 36 (I): N 119.880 119.880 122.884 -3.004 RESID 36 (I): HA 4.445 4.445 4.281 0.164 RESID 36 (I): C 173.590 173.590 174.367 -0.777 RESID 36 (I): CA 57.750 57.750 58.102 -0.352 RESID 36 (I): CB 40.580 40.580 38.571 2.009 RESID 36 (I): H 6.150 6.150 7.654 -1.504 RESID 37 (P): HA 4.634 4.634 4.632 0.002 RESID 37 (P): C 176.940 176.940 176.006 0.934 RESID 37 (P): CA 61.660 61.660 61.207 0.453 RESID 37 (P): CB 31.850 31.850 31.480 0.370 RESID 38 (P): HA 4.117 4.117 4.210 -0.093 RESID 38 (P): C 178.320 178.320 177.812 0.508 RESID 38 (P): CA 66.260 66.260 65.525 0.735 RESID 38 (P): CB 32.890 32.890 31.911 0.979 RESID 39 (D): N 113.380 113.380 115.547 -2.167 RESID 39 (D): HA 4.430 4.430 4.404 0.026 RESID 39 (D): C 177.090 177.090 177.902 -0.812 RESID 39 (D): CA 55.640 55.640 56.722 -1.082 RESID 39 (D): CB 39.540 39.540 40.654 -1.115 RESID 39 (D): H 8.550 8.550 8.378 0.172 RESID 40 (Q): N 116.780 116.780 117.044 -0.264 RESID 40 (Q): HA 4.464 4.464 4.334 0.130 RESID 40 (Q): C 175.380 175.380 176.273 -0.893 RESID 40 (Q): CA 55.640 55.640 56.096 -0.456 RESID 40 (Q): CB 30.140 30.140 29.257 0.883 RESID 40 (Q): H 7.820 7.820 8.258 -0.438 RESID 41 (Q): N 117.720 117.720 118.971 -1.251 RESID 41 (Q): HA 4.244 4.244 4.320 -0.076 RESID 41 (Q): C 176.300 176.300 175.515 0.785 RESID 41 (Q): CA 56.470 56.470 56.287 0.183 RESID 41 (Q): CB 31.650 31.650 29.458 2.192 RESID 41 (Q): H 7.480 7.480 7.349 0.131 RESID 42 (R): N 122.680 122.680 126.210 -3.530 RESID 42 (R): HA 4.500 4.500 4.625 -0.125 RESID 42 (R): C 174.050 174.050 174.128 -0.078 RESID 42 (R): CA 55.050 55.050 54.862 0.188 RESID 42 (R): CB 31.750 31.750 32.275 -0.525 RESID 42 (R): H 8.530 8.530 8.929 -0.399 RESID 43 (L): N 124.040 124.040 127.891 -3.851 RESID 43 (L): C 175.290 175.290 175.639 -0.349 RESID 43 (L): CA 52.980 52.980 54.202 -1.222 RESID 43 (L): CB 45.790 45.790 43.373 2.417 RESID 43 (L): H 8.820 8.820 8.800 0.020 RESID 44 (I): N 121.920 121.920 122.301 -0.381 RESID 44 (I): HA 4.992 4.992 4.948 0.044 RESID 44 (I): C 176.060 176.060 174.314 1.746 RESID 44 (I): CA 58.980 58.980 60.421 -1.441 RESID 44 (I): CB 41.420 41.420 41.239 0.181 RESID 44 (I): H 9.030 9.030 9.005 0.025 RESID 45 (F): N 125.390 125.390 126.199 -0.809 RESID 45 (F): HA 5.045 5.045 5.006 0.039 RESID 45 (F): C 174.470 174.470 174.540 -0.070 RESID 45 (F): CA 57.020 57.020 56.885 0.135 RESID 45 (F): CB 43.760 43.760 43.576 0.184 RESID 45 (F): H 8.830 8.830 9.074 -0.244 RESID 46 (A): N 132.200 132.200 129.142 3.058 RESID 46 (A): HA 3.690 3.690 3.642 0.048 RESID 46 (A): C 177.290 177.290 178.085 -0.795 RESID 46 (A): CA 52.540 52.540 52.471 0.069 RESID 46 (A): CB 16.570 16.570 16.699 -0.129 RESID 46 (A): H 8.810 8.810 8.775 0.035 RESID 47 (G): N 102.340 102.340 102.386 -0.046 RESID 47 (G): C 173.810 173.810 174.489 -0.679 RESID 47 (G): CA 45.350 45.350 45.191 0.159 RESID 47 (G): H 8.130 8.130 8.459 -0.329 RESID 48 (K): N 121.570 121.570 122.230 -0.660 RESID 48 (K): HA 4.622 4.622 4.509 0.113 RESID 48 (K): C 174.700 174.700 175.884 -1.184 RESID 48 (K): CA 54.550 54.550 55.182 -0.632 RESID 48 (K): CB 34.530 34.530 33.350 1.180 RESID 48 (K): H 7.980 7.980 8.044 -0.064 RESID 49 (Q): N 122.410 122.410 123.514 -1.104 RESID 49 (Q): HA 4.560 4.560 4.545 0.015 RESID 49 (Q): C 175.670 175.670 176.023 -0.353 RESID 49 (Q): CA 55.740 55.740 55.657 0.083 RESID 49 (Q): CB 29.000 29.000 29.487 -0.487 RESID 49 (Q): H 8.600 8.600 8.558 0.042 RESID 50 (L): N 125.520 125.520 126.653 -1.133 RESID 50 (L): HA 4.090 4.090 4.395 -0.305 RESID 50 (L): C 176.660 176.660 176.892 -0.232 RESID 50 (L): CA 54.240 54.240 54.353 -0.113 RESID 50 (L): CB 41.570 41.570 42.060 -0.490 RESID 50 (L): H 8.530 8.530 8.107 0.423 RESID 51 (E): N 122.940 122.940 123.877 -0.937 RESID 51 (E): HA 4.488 4.488 4.439 0.049 RESID 51 (E): C 175.870 175.870 176.995 -1.125 RESID 51 (E): CA 55.960 55.960 55.831 0.128 RESID 51 (E): CB 31.570 31.570 31.552 0.018 RESID 51 (E): H 8.400 8.400 8.579 -0.179 RESID 52 (D): N 120.030 120.030 127.154 -7.124 RESID 52 (D): HA 4.359 4.359 4.439 -0.080 RESID 52 (D): C 177.330 177.330 177.471 -0.141 RESID 52 (D): CA 56.960 56.960 56.843 0.117 RESID 52 (D): CB 40.850 40.850 40.703 0.146 RESID 52 (D): H 8.160 8.160 8.909 -0.749 RESID 53 (G): N 106.660 106.660 105.055 1.605 RESID 53 (G): C 174.870 174.870 174.172 0.698 RESID 53 (G): CA 45.170 45.170 44.964 0.206 RESID 53 (G): H 9.390 9.390 8.584 0.806 RESID 54 (R): N 119.050 119.050 120.845 -1.795 RESID 54 (R): HA 4.695 4.695 4.656 0.039 RESID 54 (R): C 175.350 175.350 175.540 -0.190 RESID 54 (R): CA 54.390 54.390 54.204 0.186 RESID 54 (R): CB 32.650 32.650 32.242 0.408 RESID 54 (R): H 7.460 7.460 7.432 0.028 RESID 55 (T): N 108.400 108.400 112.823 -4.423 RESID 55 (T): HA 5.240 5.240 5.076 0.164 RESID 55 (T): C 176.560 176.560 175.955 0.605 RESID 55 (T): CA 59.690 59.690 60.646 -0.956 RESID 55 (T): CB 72.260 72.260 70.725 1.534 RESID 55 (T): H 8.730 8.730 8.960 -0.230 RESID 56 (L): N 117.920 117.920 121.501 -3.581 RESID 56 (L): HA 4.060 4.060 4.232 -0.172 RESID 56 (L): C 180.810 180.810 179.083 1.727 RESID 56 (L): CA 58.710 58.710 57.620 1.090 RESID 56 (L): CB 40.370 40.370 41.033 -0.663 RESID 56 (L): H 8.140 8.140 8.582 -0.442 RESID 57 (S): N 113.330 113.330 115.103 -1.773 RESID 57 (S): HA 4.370 4.370 4.147 0.223 RESID 57 (S): C 178.310 178.310 176.918 1.392 RESID 57 (S): CA 61.080 61.080 61.755 -0.675 RESID 57 (S): CB 62.530 62.530 62.667 -0.137 RESID 57 (S): H 8.470 8.470 8.549 -0.079 RESID 58 (D): N 124.190 124.190 121.904 2.286 RESID 58 (D): HA 4.296 4.296 4.405 -0.109 RESID 58 (D): C 177.400 177.400 177.256 0.144 RESID 58 (D): CA 57.180 57.180 56.568 0.612 RESID 58 (D): CB 40.100 40.100 40.399 -0.299 RESID 58 (D): H 7.930 7.930 7.765 0.165 RESID 59 (Y): N 115.510 115.510 115.738 -0.228 RESID 59 (Y): HA 4.670 4.670 4.662 0.008 RESID 59 (Y): C 174.700 174.700 174.962 -0.262 RESID 59 (Y): CA 58.250 58.250 57.640 0.610 RESID 59 (Y): CB 40.070 40.070 38.630 1.440 RESID 59 (Y): H 7.250 7.250 7.429 -0.179 RESID 60 (N): N 115.900 115.900 117.168 -1.268 RESID 60 (N): HA 4.355 4.355 4.365 -0.010 RESID 60 (N): C 174.340 174.340 174.854 -0.514 RESID 60 (N): CA 54.120 54.120 53.964 0.156 RESID 60 (N): CB 37.410 37.410 37.360 0.050 RESID 60 (N): H 8.150 8.150 7.620 0.530 RESID 61 (I): N 118.600 118.600 120.554 -1.954 RESID 61 (I): HA 3.393 3.393 3.878 -0.485 RESID 61 (I): C 174.610 174.610 175.025 -0.415 RESID 61 (I): CA 62.420 62.420 62.300 0.120 RESID 61 (I): CB 36.740 36.740 37.510 -0.770 RESID 61 (I): H 7.250 7.250 7.750 -0.500 RESID 62 (Q): N 124.740 124.740 124.824 -0.084 RESID 62 (Q): HA 4.506 4.506 4.758 -0.252 RESID 62 (Q): C 175.970 175.970 175.768 0.202 RESID 62 (Q): CA 53.660 53.660 53.381 0.279 RESID 62 (Q): CB 31.650 31.650 32.170 -0.521 RESID 62 (Q): H 7.610 7.610 7.807 -0.197 RESID 63 (K): N 120.300 120.300 121.834 -1.534 RESID 63 (K): HA 4.001 4.001 3.994 0.007 RESID 63 (K): C 175.810 175.810 177.423 -1.613 RESID 63 (K): CA 57.790 57.790 58.206 -0.416 RESID 63 (K): CB 32.650 32.650 32.517 0.133 RESID 63 (K): H 8.490 8.490 8.675 -0.185 RESID 64 (E): N 113.950 113.950 120.474 -6.524 RESID 64 (E): HA 3.465 3.465 3.693 -0.228 RESID 64 (E): C 175.250 175.250 175.882 -0.632 RESID 64 (E): CA 57.890 57.890 57.929 -0.039 RESID 64 (E): CB 25.900 25.900 28.702 -2.802 RESID 64 (E): H 9.280 9.280 8.545 0.735 RESID 65 (S): N 114.730 114.730 115.831 -1.101 RESID 65 (S): HA 4.640 4.640 4.564 0.076 RESID 65 (S): C 172.160 172.160 173.670 -1.510 RESID 65 (S): CA 60.890 60.890 60.527 0.363 RESID 65 (S): CB 64.910 64.910 63.968 0.942 RESID 65 (S): H 7.670 7.670 7.728 -0.058 RESID 66 (T): N 117.110 117.110 118.967 -1.857 RESID 66 (T): HA 5.270 5.270 5.219 0.051 RESID 66 (T): C 173.950 173.950 173.888 0.062 RESID 66 (T): CA 62.340 62.340 62.121 0.219 RESID 66 (T): CB 70.080 70.080 69.975 0.105 RESID 66 (T): H 8.730 8.730 8.359 0.371 RESID 67 (L): N 127.110 127.110 126.120 0.990 RESID 67 (L): HA 5.060 5.060 4.832 0.228 RESID 67 (L): C 175.770 175.770 175.088 0.682 RESID 67 (L): CA 53.900 53.900 53.852 0.048 RESID 67 (L): CB 44.260 44.260 45.133 -0.873 RESID 67 (L): H 9.410 9.410 9.211 0.199 RESID 68 (H): N 118.380 118.380 121.944 -3.564 RESID 68 (H): HA 5.240 5.240 5.561 -0.321 RESID 68 (H): C 173.150 173.150 173.372 -0.222 RESID 68 (H): CA 55.000 55.000 54.213 0.787 RESID 68 (H): CB 30.530 30.530 32.804 -2.274 RESID 68 (H): H 9.230 9.230 8.479 0.751 RESID 69 (L): N 124.460 124.460 129.256 -4.796 RESID 69 (L): HA 5.190 5.190 5.199 -0.009 RESID 69 (L): C 175.270 175.270 174.264 1.006 RESID 69 (L): CA 53.890 53.890 53.301 0.589 RESID 69 (L): CB 44.380 44.380 45.535 -1.155 RESID 69 (L): H 8.340 8.340 8.019 0.321 RESID 70 (V): N 126.940 126.940 120.797 6.143 RESID 70 (V): HA 4.350 4.350 4.520 -0.170 RESID 70 (V): C 174.000 174.000 173.576 0.424 RESID 70 (V): CA 60.800 60.800 60.331 0.469 RESID 70 (V): CB 34.910 34.910 35.870 -0.960 RESID 70 (V): H 9.200 9.200 8.678 0.522 RESID 71 (L): N 123.130 123.130 122.196 0.934 RESID 71 (L): HA 5.060 5.060 5.208 -0.148 RESID 71 (L): C 177.830 177.830 178.096 -0.266 RESID 71 (L): CA 53.940 53.940 53.636 0.304 RESID 71 (L): CB 42.850 42.850 43.375 -0.525 RESID 71 (L): H 8.120 8.120 8.453 -0.333 RESID 72 (R): N 123.490 123.490 122.334 1.156 RESID 72 (R): HA 4.301 4.301 4.330 -0.029 RESID 72 (R): C 175.350 175.350 176.085 -0.735 RESID 72 (R): CA 55.610 55.610 55.498 0.112 RESID 72 (R): CB 31.350 31.350 27.951 3.399 RESID 72 (R): H 8.580 8.580 8.470 0.110 N HA C CA CB H RESID 3 (I): -1.908 -0.020 -1.205 0.351 0.394 0.042 RESID 4 (F): -0.518 0.301 0.172 -0.408 0.760 0.304 RESID 5 (V): -2.312 0.039 0.201 -0.677 0.189 -0.023 RESID 6 (K): -0.922 0.255 0.869 -0.040 -0.804 -0.414 RESID 7 (T): -2.198 0.044 1.971 0.097 -0.376 0.170 RESID 8 (L): 1.241 -0.116 0.819 1.621 0.048 0.487 RESID 9 (T): -4.706 0.122 -0.061 -1.204 -0.319 0.051 RESID 10 (G): -0.280 ----- -0.194 0.930 ----- 0.300 RESID 11 (K): -0.578 -0.030 0.429 -0.672 -0.179 -0.689 RESID 12 (T): 0.201 -0.159 0.395 1.226 -0.690 0.472 RESID 13 (I): 4.125 -0.204 0.142 0.497 0.596 0.312 RESID 14 (T): -0.908 -0.289 -0.277 -0.362 -0.276 0.116 RESID 15 (L): -0.574 0.042 -0.487 -0.951 2.222 -0.017 RESID 16 (E): -2.939 0.027 -0.178 -1.246 0.020 -0.615 RESID 17 (V): -2.256 -0.405 -0.262 -0.478 0.027 0.137 RESID 18 (E): -1.483 0.221 1.113 -0.239 0.426 -0.481 RESID 19 (P): ----- -0.166 -2.493 0.024 0.118 ----- RESID 20 (S): -7.347 0.004 0.087 -1.096 0.291 -1.031 RESID 21 (D): 0.848 0.056 0.451 0.061 -0.800 0.456 RESID 22 (T): -2.724 0.158 0.773 -0.724 0.113 -0.243 RESID 23 (I): -0.560 -0.156 1.233 -0.728 -2.062 0.086 RESID 24 (E): -0.304 0.041 0.400 -0.089 -1.253 1.442 RESID 25 (N): 2.425 0.030 0.413 -0.079 -0.375 -0.026 RESID 26 (V): 0.759 -0.141 0.289 0.664 -0.816 -0.439 RESID 27 (K): -1.185 0.471 1.493 -0.538 1.487 0.472 RESID 28 (A): 2.384 0.040 0.956 0.504 -0.744 0.327 RESID 29 (K): 0.630 0.199 1.299 0.250 0.947 -0.023 RESID 30 (I): 0.625 -0.089 1.082 0.734 -0.852 -0.062 RESID 31 (Q): 2.720 -0.001 0.810 0.301 -0.660 0.490 RESID 32 (D): 0.253 0.030 -0.963 0.264 -0.153 0.198 RESID 33 (K): -3.758 0.211 -0.673 -0.417 1.465 -0.159 RESID 34 (E): -1.408 0.197 0.400 -0.732 1.066 0.647 RESID 35 (G): 0.189 ----- -0.309 0.471 ----- 0.009 RESID 36 (I): -3.004 0.164 -0.777 -0.352 2.009 -1.504 RESID 37 (P): ----- 0.002 0.934 0.453 0.370 ----- RESID 38 (P): ----- -0.093 0.508 0.735 0.979 ----- RESID 39 (D): -2.167 0.026 -0.812 -1.082 -1.115 0.172 RESID 40 (Q): -0.264 0.130 -0.893 -0.456 0.883 -0.438 RESID 41 (Q): -1.251 -0.076 0.785 0.183 2.192 0.131 RESID 42 (R): -3.530 -0.125 -0.078 0.188 -0.525 -0.399 RESID 43 (L): -3.851 ----- -0.349 -1.222 2.417 0.020 RESID 44 (I): -0.381 0.044 1.746 -1.441 0.181 0.025 RESID 45 (F): -0.809 0.039 -0.070 0.135 0.184 -0.244 RESID 46 (A): 3.058 0.048 -0.795 0.069 -0.129 0.035 RESID 47 (G): -0.046 ----- -0.679 0.159 ----- -0.329 RESID 48 (K): -0.660 0.113 -1.184 -0.632 1.180 -0.064 RESID 49 (Q): -1.104 0.015 -0.353 0.083 -0.487 0.042 RESID 50 (L): -1.133 -0.305 -0.232 -0.113 -0.490 0.423 RESID 51 (E): -0.937 0.049 -1.125 0.128 0.018 -0.179 RESID 52 (D): -7.124 -0.080 -0.141 0.117 0.146 -0.749 RESID 53 (G): 1.605 ----- 0.698 0.206 ----- 0.806 RESID 54 (R): -1.795 0.039 -0.190 0.186 0.408 0.028 RESID 55 (T): -4.423 0.164 0.605 -0.956 1.534 -0.230 RESID 56 (L): -3.581 -0.172 1.727 1.090 -0.663 -0.442 RESID 57 (S): -1.773 0.223 1.392 -0.675 -0.137 -0.079 RESID 58 (D): 2.286 -0.109 0.144 0.612 -0.299 0.165 RESID 59 (Y): -0.228 0.008 -0.262 0.610 1.440 -0.179 RESID 60 (N): -1.268 -0.010 -0.514 0.156 0.050 0.530 RESID 61 (I): -1.954 -0.485 -0.415 0.120 -0.770 -0.500 RESID 62 (Q): -0.084 -0.252 0.202 0.279 -0.521 -0.197 RESID 63 (K): -1.534 0.007 -1.613 -0.416 0.133 -0.185 RESID 64 (E): -6.524 -0.228 -0.632 -0.039 -2.802 0.735 RESID 65 (S): -1.101 0.076 -1.510 0.363 0.942 -0.058 RESID 66 (T): -1.857 0.051 0.062 0.219 0.105 0.371 RESID 67 (L): 0.990 0.228 0.682 0.048 -0.873 0.199 RESID 68 (H): -3.564 -0.321 -0.222 0.787 -2.274 0.751 RESID 69 (L): -4.796 -0.009 1.006 0.589 -1.155 0.321 RESID 70 (V): 6.143 -0.170 0.424 0.469 -0.960 0.522 RESID 71 (L): 0.934 -0.148 -0.266 0.304 -0.525 -0.333 RESID 72 (R): 1.156 -0.029 -0.735 0.112 3.399 0.110 DATA CS_STAT_INFO N RMS: 2.608 ppm Count: 68 Average Difference: 0.960 +/- 2.443 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 74 Average Difference: -0.027 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.848 ppm Count: 71 Average Difference: -0.081 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 0.623 ppm Count: 71 Average Difference: 0.016 +/- 0.627 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 67 Average Difference: -0.094 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 68 Average Difference: -0.030 +/- 0.455 ppm ############################################################################ For conformer 276: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.687 2.533 RESID 2 (Q): HA 5.249 5.249 5.472 -0.223 RESID 2 (Q): C 175.920 175.920 174.618 1.302 RESID 2 (Q): CA 55.080 55.080 54.403 0.677 RESID 2 (Q): CB 30.760 30.760 31.701 -0.941 RESID 2 (Q): H 8.900 8.900 8.342 0.558 RESID 3 (I): N 115.340 115.340 117.666 -2.326 RESID 3 (I): HA 4.213 4.213 4.314 -0.101 RESID 3 (I): C 172.450 172.450 173.260 -0.810 RESID 3 (I): CA 59.570 59.570 59.693 -0.123 RESID 3 (I): CB 42.210 42.210 41.964 0.246 RESID 3 (I): H 8.320 8.320 8.512 -0.192 RESID 4 (F): N 118.110 118.110 120.980 -2.870 RESID 4 (F): HA 5.630 5.630 5.268 0.362 RESID 4 (F): C 175.320 175.320 174.919 0.401 RESID 4 (F): CA 55.210 55.210 55.012 0.198 RESID 4 (F): CB 41.480 41.480 41.050 0.430 RESID 4 (F): H 8.610 8.610 8.740 -0.130 RESID 5 (V): N 121.000 121.000 122.539 -1.539 RESID 5 (V): HA 4.725 4.725 4.697 0.028 RESID 5 (V): C 174.870 174.870 174.950 -0.080 RESID 5 (V): CA 60.620 60.620 61.350 -0.730 RESID 5 (V): CB 34.230 34.230 33.503 0.727 RESID 5 (V): H 9.300 9.300 9.438 -0.138 RESID 6 (K): N 127.520 127.520 129.177 -1.657 RESID 6 (K): HA 5.367 5.367 4.590 0.777 RESID 6 (K): C 177.140 177.140 175.770 1.370 RESID 6 (K): CA 54.520 54.520 54.956 -0.436 RESID 6 (K): CB 35.050 35.050 35.056 -0.007 RESID 6 (K): H 8.820 8.820 9.288 -0.468 RESID 7 (T): N 115.400 115.400 116.597 -1.197 RESID 7 (T): HA 4.970 4.970 4.957 0.013 RESID 7 (T): C 176.910 176.910 175.934 0.976 RESID 7 (T): CA 60.470 60.470 59.932 0.538 RESID 7 (T): CB 70.630 70.630 70.636 -0.006 RESID 7 (T): H 8.730 8.730 8.226 0.504 RESID 8 (L): N 121.330 121.330 120.317 1.013 RESID 8 (L): HA 4.310 4.310 4.598 -0.288 RESID 8 (L): C 178.800 178.800 177.568 1.232 RESID 8 (L): CA 57.580 57.580 56.940 0.640 RESID 8 (L): CB 41.970 41.970 41.835 0.135 RESID 8 (L): H 9.100 9.100 8.814 0.286 RESID 9 (T): N 105.590 105.590 109.931 -4.341 RESID 9 (T): HA 4.428 4.428 4.293 0.135 RESID 9 (T): C 175.520 175.520 175.541 -0.021 RESID 9 (T): CA 61.400 61.400 62.292 -0.892 RESID 9 (T): CB 69.140 69.140 69.153 -0.013 RESID 9 (T): H 7.630 7.630 7.795 -0.165 RESID 10 (G): N 108.890 108.890 110.887 -1.997 RESID 10 (G): C 174.070 174.070 173.436 0.634 RESID 10 (G): CA 45.460 45.460 44.863 0.597 RESID 10 (G): H 7.810 7.810 7.551 0.259 RESID 11 (K): N 121.600 121.600 122.784 -1.184 RESID 11 (K): HA 4.361 4.361 4.488 -0.127 RESID 11 (K): C 175.940 175.940 176.124 -0.184 RESID 11 (K): CA 56.280 56.280 55.194 1.086 RESID 11 (K): CB 33.200 33.200 32.818 0.382 RESID 11 (K): H 7.280 7.280 7.582 -0.302 RESID 12 (T): N 120.440 120.440 123.478 -3.038 RESID 12 (T): HA 5.046 5.046 4.391 0.655 RESID 12 (T): C 174.320 174.320 175.059 -0.739 RESID 12 (T): CA 62.390 62.390 64.087 -1.697 RESID 12 (T): CB 69.910 69.910 68.659 1.251 RESID 12 (T): H 8.650 8.650 8.417 0.233 RESID 13 (I): N 127.110 127.110 122.585 4.525 RESID 13 (I): HA 4.544 4.544 4.688 -0.144 RESID 13 (I): C 175.220 175.220 174.850 0.370 RESID 13 (I): CA 59.980 59.980 59.804 0.176 RESID 13 (I): CB 40.950 40.950 40.311 0.639 RESID 13 (I): H 9.450 9.450 8.985 0.465 RESID 14 (T): N 121.520 121.520 122.051 -0.531 RESID 14 (T): HA 4.964 4.964 4.996 -0.032 RESID 14 (T): C 173.790 173.790 173.467 0.323 RESID 14 (T): CA 61.940 61.940 61.987 -0.047 RESID 14 (T): CB 69.650 69.650 69.990 -0.340 RESID 14 (T): H 8.710 8.710 8.445 0.265 RESID 15 (L): N 124.800 124.800 126.656 -1.856 RESID 15 (L): HA 4.780 4.780 4.759 0.021 RESID 15 (L): C 174.670 174.670 175.178 -0.508 RESID 15 (L): CA 52.830 52.830 53.697 -0.867 RESID 15 (L): CB 47.070 47.070 46.209 0.861 RESID 15 (L): H 8.710 8.710 8.576 0.134 RESID 16 (E): N 122.160 122.160 123.027 -0.867 RESID 16 (E): HA 4.917 4.917 5.334 -0.417 RESID 16 (E): C 175.860 175.860 175.825 0.035 RESID 16 (E): CA 54.820 54.820 55.616 -0.796 RESID 16 (E): CB 29.450 29.450 30.996 -1.546 RESID 16 (E): H 8.140 8.140 8.761 -0.621 RESID 17 (V): N 117.210 117.210 119.613 -2.403 RESID 17 (V): HA 4.714 4.714 5.019 -0.305 RESID 17 (V): C 174.160 174.160 174.703 -0.543 RESID 17 (V): CA 58.430 58.430 59.061 -0.631 RESID 17 (V): CB 36.400 36.400 35.972 0.428 RESID 17 (V): H 8.900 8.900 8.943 -0.043 RESID 18 (E): N 118.990 118.990 122.047 -3.057 RESID 18 (E): HA 5.079 5.079 4.856 0.223 RESID 18 (E): C 176.160 176.160 175.236 0.924 RESID 18 (E): CA 52.720 52.720 52.494 0.226 RESID 18 (E): CB 30.310 30.310 30.171 0.140 RESID 18 (E): H 8.640 8.640 8.613 0.027 RESID 19 (P): HA 4.141 4.141 4.337 -0.196 RESID 19 (P): C 175.310 175.310 177.625 -2.315 RESID 19 (P): CA 65.470 65.470 65.294 0.176 RESID 19 (P): CB 31.950 31.950 31.932 0.018 RESID 20 (S): N 103.400 103.400 110.700 -7.300 RESID 20 (S): HA 4.370 4.370 4.270 0.100 RESID 20 (S): C 174.660 174.660 174.546 0.114 RESID 20 (S): CA 57.400 57.400 58.610 -1.210 RESID 20 (S): CB 63.370 63.370 62.587 0.784 RESID 20 (S): H 7.040 7.040 8.258 -1.218 RESID 21 (D): N 123.480 123.480 124.146 -0.666 RESID 21 (D): HA 4.695 4.695 4.781 -0.086 RESID 21 (D): C 176.360 176.360 176.075 0.285 RESID 21 (D): CA 55.700 55.700 54.857 0.843 RESID 21 (D): CB 40.800 40.800 41.778 -0.978 RESID 21 (D): H 8.030 8.030 7.861 0.169 RESID 22 (T): N 108.800 108.800 113.046 -4.246 RESID 22 (T): HA 4.920 4.920 4.690 0.230 RESID 22 (T): C 176.750 176.750 176.149 0.601 RESID 22 (T): CA 59.690 59.690 61.137 -1.447 RESID 22 (T): CB 71.200 71.200 70.496 0.703 RESID 22 (T): H 7.900 7.900 8.173 -0.273 RESID 23 (I): N 121.190 121.190 121.753 -0.563 RESID 23 (I): HA 3.657 3.657 3.857 -0.200 RESID 23 (I): C 179.040 179.040 177.734 1.306 RESID 23 (I): CA 62.260 62.260 62.552 -0.292 RESID 23 (I): CB 34.350 34.350 36.079 -1.729 RESID 23 (I): H 8.560 8.560 8.709 -0.149 RESID 24 (E): N 120.830 120.830 121.990 -1.160 RESID 24 (E): HA 3.917 3.917 3.926 -0.009 RESID 24 (E): C 178.640 178.640 178.359 0.281 RESID 24 (E): CA 60.220 60.220 59.953 0.267 RESID 24 (E): CB 28.280 28.280 29.585 -1.305 RESID 24 (E): H 9.760 9.760 8.500 1.260 RESID 25 (N): N 120.570 120.570 118.010 2.560 RESID 25 (N): HA 4.525 4.525 4.511 0.014 RESID 25 (N): C 178.380 178.380 177.991 0.389 RESID 25 (N): CA 56.060 56.060 56.004 0.056 RESID 25 (N): CB 38.450 38.450 38.759 -0.309 RESID 25 (N): H 7.920 7.920 7.806 0.114 RESID 26 (V): N 121.710 121.710 120.835 0.875 RESID 26 (V): HA 3.397 3.397 3.565 -0.168 RESID 26 (V): C 177.950 177.950 177.689 0.261 RESID 26 (V): CA 67.660 67.660 66.686 0.974 RESID 26 (V): CB 30.840 30.840 31.533 -0.693 RESID 26 (V): H 8.070 8.070 8.187 -0.117 RESID 27 (K): N 118.860 118.860 119.923 -1.063 RESID 27 (K): HA 4.580 4.580 4.218 0.362 RESID 27 (K): C 180.550 180.550 179.037 1.513 RESID 27 (K): CA 59.250 59.250 59.698 -0.448 RESID 27 (K): CB 33.730 33.730 32.278 1.452 RESID 27 (K): H 8.560 8.560 8.070 0.490 RESID 28 (A): N 123.440 123.440 121.822 1.618 RESID 28 (A): HA 4.160 4.160 4.051 0.109 RESID 28 (A): C 180.300 180.300 179.136 1.164 RESID 28 (A): CA 55.370 55.370 55.096 0.274 RESID 28 (A): CB 17.710 17.710 18.331 -0.621 RESID 28 (A): H 8.060 8.060 8.189 -0.129 RESID 29 (K): N 119.940 119.940 119.573 0.367 RESID 29 (K): HA 4.207 4.207 4.000 0.207 RESID 29 (K): C 180.320 180.320 179.061 1.259 RESID 29 (K): CA 59.650 59.650 59.249 0.401 RESID 29 (K): CB 33.290 33.290 32.376 0.914 RESID 29 (K): H 7.850 7.850 7.671 0.179 RESID 30 (I): N 121.080 121.080 120.460 0.620 RESID 30 (I): HA 3.507 3.507 3.575 -0.068 RESID 30 (I): C 178.310 178.310 177.345 0.965 RESID 30 (I): CA 66.150 66.150 65.082 1.068 RESID 30 (I): CB 36.800 36.800 37.675 -0.875 RESID 30 (I): H 8.280 8.280 8.433 -0.153 RESID 31 (Q): N 123.490 123.490 120.827 2.663 RESID 31 (Q): HA 3.829 3.829 4.129 -0.300 RESID 31 (Q): C 178.890 178.890 178.398 0.492 RESID 31 (Q): CA 60.000 60.000 59.261 0.739 RESID 31 (Q): CB 27.720 27.720 28.443 -0.723 RESID 31 (Q): H 8.580 8.580 7.937 0.643 RESID 32 (D): N 119.360 119.360 118.322 1.038 RESID 32 (D): HA 4.354 4.354 4.440 -0.086 RESID 32 (D): C 177.250 177.250 177.698 -0.448 RESID 32 (D): CA 57.190 57.190 56.463 0.727 RESID 32 (D): CB 40.580 40.580 40.718 -0.138 RESID 32 (D): H 8.010 8.010 7.862 0.148 RESID 33 (K): N 115.130 115.130 118.813 -3.683 RESID 33 (K): HA 4.337 4.337 4.288 0.049 RESID 33 (K): C 177.870 177.870 178.350 -0.480 RESID 33 (K): CA 58.050 58.050 58.303 -0.253 RESID 33 (K): CB 34.170 34.170 33.241 0.929 RESID 33 (K): H 7.430 7.430 7.492 -0.062 RESID 34 (E): N 113.870 113.870 115.409 -1.539 RESID 34 (E): HA 4.625 4.625 4.420 0.205 RESID 34 (E): C 177.840 177.840 177.594 0.246 RESID 34 (E): CA 55.170 55.170 56.116 -0.946 RESID 34 (E): CB 32.660 32.660 31.200 1.460 RESID 34 (E): H 8.740 8.740 8.029 0.711 RESID 35 (G): N 108.650 108.650 108.537 0.113 RESID 35 (G): C 173.960 173.960 174.175 -0.215 RESID 35 (G): CA 46.080 46.080 45.573 0.507 RESID 35 (G): H 8.530 8.530 8.445 0.085 RESID 36 (I): N 119.880 119.880 122.180 -2.300 RESID 36 (I): HA 4.445 4.445 4.334 0.111 RESID 36 (I): C 173.590 173.590 174.101 -0.511 RESID 36 (I): CA 57.750 57.750 57.941 -0.191 RESID 36 (I): CB 40.580 40.580 38.348 2.232 RESID 36 (I): H 6.150 6.150 7.712 -1.562 RESID 37 (P): HA 4.634 4.634 4.785 -0.151 RESID 37 (P): C 176.940 176.940 176.218 0.722 RESID 37 (P): CA 61.660 61.660 62.019 -0.359 RESID 37 (P): CB 31.850 31.850 31.206 0.644 RESID 38 (P): HA 4.117 4.117 4.182 -0.065 RESID 38 (P): C 178.320 178.320 178.336 -0.016 RESID 38 (P): CA 66.260 66.260 65.636 0.624 RESID 38 (P): CB 32.890 32.890 31.791 1.099 RESID 39 (D): N 113.380 113.380 117.411 -4.031 RESID 39 (D): HA 4.430 4.430 4.338 0.092 RESID 39 (D): C 177.090 177.090 177.091 -0.001 RESID 39 (D): CA 55.640 55.640 56.863 -1.223 RESID 39 (D): CB 39.540 39.540 40.368 -0.828 RESID 39 (D): H 8.550 8.550 8.843 -0.293 RESID 40 (Q): N 116.780 116.780 116.773 0.007 RESID 40 (Q): HA 4.464 4.464 4.672 -0.208 RESID 40 (Q): C 175.380 175.380 175.755 -0.375 RESID 40 (Q): CA 55.640 55.640 55.142 0.498 RESID 40 (Q): CB 30.140 30.140 29.375 0.765 RESID 40 (Q): H 7.820 7.820 7.719 0.101 RESID 41 (Q): N 117.720 117.720 120.058 -2.338 RESID 41 (Q): HA 4.244 4.244 4.600 -0.356 RESID 41 (Q): C 176.300 176.300 174.485 1.815 RESID 41 (Q): CA 56.470 56.470 55.517 0.953 RESID 41 (Q): CB 31.650 31.650 30.789 0.861 RESID 41 (Q): H 7.480 7.480 7.481 -0.001 RESID 42 (R): N 122.680 122.680 125.581 -2.901 RESID 42 (R): HA 4.500 4.500 4.707 -0.207 RESID 42 (R): C 174.050 174.050 173.653 0.397 RESID 42 (R): CA 55.050 55.050 54.870 0.180 RESID 42 (R): CB 31.750 31.750 32.742 -0.992 RESID 42 (R): H 8.530 8.530 8.857 -0.327 RESID 43 (L): N 124.040 124.040 128.178 -4.138 RESID 43 (L): C 175.290 175.290 175.715 -0.425 RESID 43 (L): CA 52.980 52.980 53.789 -0.809 RESID 43 (L): CB 45.790 45.790 43.928 1.862 RESID 43 (L): H 8.820 8.820 8.781 0.039 RESID 44 (I): N 121.920 121.920 122.904 -0.984 RESID 44 (I): HA 4.992 4.992 4.815 0.177 RESID 44 (I): C 176.060 176.060 174.327 1.733 RESID 44 (I): CA 58.980 58.980 58.813 0.167 RESID 44 (I): CB 41.420 41.420 39.021 2.399 RESID 44 (I): H 9.030 9.030 8.969 0.061 RESID 45 (F): N 125.390 125.390 127.763 -2.373 RESID 45 (F): HA 5.045 5.045 4.963 0.082 RESID 45 (F): C 174.470 174.470 174.373 0.097 RESID 45 (F): CA 57.020 57.020 55.888 1.133 RESID 45 (F): CB 43.760 43.760 42.570 1.190 RESID 45 (F): H 8.830 8.830 9.068 -0.238 RESID 46 (A): N 132.200 132.200 130.830 1.370 RESID 46 (A): HA 3.690 3.690 3.816 -0.126 RESID 46 (A): C 177.290 177.290 177.676 -0.386 RESID 46 (A): CA 52.540 52.540 52.301 0.239 RESID 46 (A): CB 16.570 16.570 16.491 0.079 RESID 46 (A): H 8.810 8.810 8.965 -0.155 RESID 47 (G): N 102.340 102.340 104.646 -2.306 RESID 47 (G): C 173.810 173.810 174.078 -0.268 RESID 47 (G): CA 45.350 45.350 45.044 0.306 RESID 47 (G): H 8.130 8.130 8.514 -0.384 RESID 48 (K): N 121.570 121.570 120.701 0.869 RESID 48 (K): HA 4.622 4.622 4.595 0.027 RESID 48 (K): C 174.700 174.700 175.259 -0.559 RESID 48 (K): CA 54.550 54.550 54.291 0.259 RESID 48 (K): CB 34.530 34.530 34.439 0.091 RESID 48 (K): H 7.980 7.980 7.759 0.221 RESID 49 (Q): N 122.410 122.410 124.193 -1.783 RESID 49 (Q): HA 4.560 4.560 4.826 -0.266 RESID 49 (Q): C 175.670 175.670 175.937 -0.267 RESID 49 (Q): CA 55.740 55.740 55.958 -0.218 RESID 49 (Q): CB 29.000 29.000 29.358 -0.358 RESID 49 (Q): H 8.600 8.600 8.562 0.038 RESID 50 (L): N 125.520 125.520 127.460 -1.940 RESID 50 (L): HA 4.090 4.090 4.352 -0.262 RESID 50 (L): C 176.660 176.660 176.141 0.519 RESID 50 (L): CA 54.240 54.240 53.891 0.349 RESID 50 (L): CB 41.570 41.570 42.917 -1.347 RESID 50 (L): H 8.530 8.530 8.416 0.114 RESID 51 (E): N 122.940 122.940 121.666 1.274 RESID 51 (E): HA 4.488 4.488 4.543 -0.055 RESID 51 (E): C 175.870 175.870 177.172 -1.302 RESID 51 (E): CA 55.960 55.960 55.448 0.512 RESID 51 (E): CB 31.570 31.570 31.670 -0.100 RESID 51 (E): H 8.400 8.400 8.600 -0.200 RESID 52 (D): N 120.030 120.030 126.647 -6.617 RESID 52 (D): HA 4.359 4.359 4.432 -0.073 RESID 52 (D): C 177.330 177.330 177.742 -0.412 RESID 52 (D): CA 56.960 56.960 57.882 -0.922 RESID 52 (D): CB 40.850 40.850 40.737 0.112 RESID 52 (D): H 8.160 8.160 8.901 -0.741 RESID 53 (G): N 106.660 106.660 104.563 2.097 RESID 53 (G): C 174.870 174.870 174.169 0.701 RESID 53 (G): CA 45.170 45.170 44.790 0.380 RESID 53 (G): H 9.390 9.390 8.409 0.981 RESID 54 (R): N 119.050 119.050 120.435 -1.385 RESID 54 (R): HA 4.695 4.695 4.738 -0.043 RESID 54 (R): C 175.350 175.350 175.777 -0.427 RESID 54 (R): CA 54.390 54.390 54.046 0.344 RESID 54 (R): CB 32.650 32.650 31.820 0.830 RESID 54 (R): H 7.460 7.460 7.556 -0.096 RESID 55 (T): N 108.400 108.400 112.216 -3.816 RESID 55 (T): HA 5.240 5.240 4.832 0.408 RESID 55 (T): C 176.560 176.560 176.053 0.507 RESID 55 (T): CA 59.690 59.690 60.877 -1.188 RESID 55 (T): CB 72.260 72.260 70.842 1.418 RESID 55 (T): H 8.730 8.730 8.974 -0.244 RESID 56 (L): N 117.920 117.920 123.106 -5.186 RESID 56 (L): HA 4.060 4.060 3.960 0.100 RESID 56 (L): C 180.810 180.810 178.991 1.819 RESID 56 (L): CA 58.710 58.710 59.033 -0.323 RESID 56 (L): CB 40.370 40.370 41.545 -1.175 RESID 56 (L): H 8.140 8.140 8.348 -0.208 RESID 57 (S): N 113.330 113.330 115.669 -2.339 RESID 57 (S): HA 4.370 4.370 4.106 0.264 RESID 57 (S): C 178.310 178.310 176.757 1.553 RESID 57 (S): CA 61.080 61.080 62.296 -1.216 RESID 57 (S): CB 62.530 62.530 62.619 -0.089 RESID 57 (S): H 8.470 8.470 7.998 0.472 RESID 58 (D): N 124.190 124.190 121.109 3.081 RESID 58 (D): HA 4.296 4.296 4.362 -0.066 RESID 58 (D): C 177.400 177.400 177.180 0.220 RESID 58 (D): CA 57.180 57.180 56.766 0.414 RESID 58 (D): CB 40.100 40.100 40.488 -0.388 RESID 58 (D): H 7.930 7.930 8.099 -0.169 RESID 59 (Y): N 115.510 115.510 115.852 -0.342 RESID 59 (Y): HA 4.670 4.670 4.729 -0.059 RESID 59 (Y): C 174.700 174.700 174.999 -0.299 RESID 59 (Y): CA 58.250 58.250 56.416 1.834 RESID 59 (Y): CB 40.070 40.070 38.457 1.613 RESID 59 (Y): H 7.250 7.250 7.319 -0.069 RESID 60 (N): N 115.900 115.900 119.260 -3.360 RESID 60 (N): HA 4.355 4.355 4.345 0.010 RESID 60 (N): C 174.340 174.340 174.961 -0.621 RESID 60 (N): CA 54.120 54.120 54.321 -0.201 RESID 60 (N): CB 37.410 37.410 37.541 -0.131 RESID 60 (N): H 8.150 8.150 7.858 0.292 RESID 61 (I): N 118.600 118.600 119.747 -1.147 RESID 61 (I): HA 3.393 3.393 3.902 -0.509 RESID 61 (I): C 174.610 174.610 174.830 -0.220 RESID 61 (I): CA 62.420 62.420 62.351 0.069 RESID 61 (I): CB 36.740 36.740 37.706 -0.966 RESID 61 (I): H 7.250 7.250 7.824 -0.574 RESID 62 (Q): N 124.740 124.740 124.682 0.058 RESID 62 (Q): HA 4.506 4.506 4.740 -0.234 RESID 62 (Q): C 175.970 175.970 175.434 0.536 RESID 62 (Q): CA 53.660 53.660 53.287 0.373 RESID 62 (Q): CB 31.650 31.650 31.289 0.361 RESID 62 (Q): H 7.610 7.610 7.981 -0.371 RESID 63 (K): N 120.300 120.300 121.778 -1.478 RESID 63 (K): HA 4.001 4.001 3.983 0.018 RESID 63 (K): C 175.810 175.810 176.766 -0.956 RESID 63 (K): CA 57.790 57.790 57.790 0.000 RESID 63 (K): CB 32.650 32.650 32.433 0.217 RESID 63 (K): H 8.490 8.490 8.560 -0.070 RESID 64 (E): N 113.950 113.950 122.207 -8.257 RESID 64 (E): HA 3.465 3.465 3.309 0.156 RESID 64 (E): C 175.250 175.250 175.709 -0.459 RESID 64 (E): CA 57.890 57.890 57.314 0.576 RESID 64 (E): CB 25.900 25.900 28.300 -2.400 RESID 64 (E): H 9.280 9.280 8.734 0.546 RESID 65 (S): N 114.730 114.730 114.352 0.378 RESID 65 (S): HA 4.640 4.640 4.432 0.208 RESID 65 (S): C 172.160 172.160 173.991 -1.831 RESID 65 (S): CA 60.890 60.890 60.175 0.715 RESID 65 (S): CB 64.910 64.910 64.209 0.701 RESID 65 (S): H 7.670 7.670 7.439 0.231 RESID 66 (T): N 117.110 117.110 118.695 -1.585 RESID 66 (T): HA 5.270 5.270 5.347 -0.077 RESID 66 (T): C 173.950 173.950 174.163 -0.213 RESID 66 (T): CA 62.340 62.340 61.969 0.371 RESID 66 (T): CB 70.080 70.080 69.975 0.105 RESID 66 (T): H 8.730 8.730 8.441 0.289 RESID 67 (L): N 127.110 127.110 126.694 0.416 RESID 67 (L): HA 5.060 5.060 4.808 0.252 RESID 67 (L): C 175.770 175.770 175.071 0.699 RESID 67 (L): CA 53.900 53.900 53.672 0.228 RESID 67 (L): CB 44.260 44.260 44.189 0.071 RESID 67 (L): H 9.410 9.410 9.244 0.166 RESID 68 (H): N 118.380 118.380 122.366 -3.986 RESID 68 (H): HA 5.240 5.240 5.347 -0.107 RESID 68 (H): C 173.150 173.150 173.179 -0.029 RESID 68 (H): CA 55.000 55.000 54.778 0.223 RESID 68 (H): CB 30.530 30.530 33.136 -2.606 RESID 68 (H): H 9.230 9.230 8.528 0.702 RESID 69 (L): N 124.460 124.460 128.830 -4.370 RESID 69 (L): HA 5.190 5.190 5.132 0.058 RESID 69 (L): C 175.270 175.270 174.217 1.053 RESID 69 (L): CA 53.890 53.890 53.033 0.857 RESID 69 (L): CB 44.380 44.380 45.015 -0.635 RESID 69 (L): H 8.340 8.340 8.600 -0.260 RESID 70 (V): N 126.940 126.940 122.137 4.803 RESID 70 (V): HA 4.350 4.350 4.623 -0.273 RESID 70 (V): C 174.000 174.000 174.085 -0.085 RESID 70 (V): CA 60.800 60.800 59.609 1.191 RESID 70 (V): CB 34.910 34.910 35.847 -0.937 RESID 70 (V): H 9.200 9.200 9.159 0.041 RESID 71 (L): N 123.130 123.130 121.772 1.358 RESID 71 (L): HA 5.060 5.060 4.923 0.137 RESID 71 (L): C 177.830 177.830 176.886 0.944 RESID 71 (L): CA 53.940 53.940 54.504 -0.564 RESID 71 (L): CB 42.850 42.850 42.224 0.626 RESID 71 (L): H 8.120 8.120 8.344 -0.224 RESID 72 (R): N 123.490 123.490 121.902 1.588 RESID 72 (R): HA 4.301 4.301 4.690 -0.389 RESID 72 (R): C 175.350 175.350 174.796 0.554 RESID 72 (R): CA 55.610 55.610 55.370 0.241 RESID 72 (R): CB 31.350 31.350 34.055 -2.705 RESID 72 (R): H 8.580 8.580 8.656 -0.076 N HA C CA CB H RESID 3 (I): -2.326 -0.101 -0.810 -0.123 0.246 -0.192 RESID 4 (F): -2.870 0.362 0.401 0.198 0.430 -0.130 RESID 5 (V): -1.539 0.028 -0.080 -0.730 0.727 -0.138 RESID 6 (K): -1.657 0.777 1.370 -0.436 -0.007 -0.468 RESID 7 (T): -1.197 0.013 0.976 0.538 -0.006 0.504 RESID 8 (L): 1.013 -0.288 1.232 0.640 0.135 0.286 RESID 9 (T): -4.341 0.135 -0.021 -0.892 -0.013 -0.165 RESID 10 (G): -1.997 ----- 0.634 0.597 ----- 0.259 RESID 11 (K): -1.184 -0.127 -0.184 1.086 0.382 -0.302 RESID 12 (T): -3.038 0.655 -0.739 -1.697 1.251 0.233 RESID 13 (I): 4.525 -0.144 0.370 0.176 0.639 0.465 RESID 14 (T): -0.531 -0.032 0.323 -0.047 -0.340 0.265 RESID 15 (L): -1.856 0.021 -0.508 -0.867 0.861 0.134 RESID 16 (E): -0.867 -0.417 0.035 -0.796 -1.546 -0.621 RESID 17 (V): -2.403 -0.305 -0.543 -0.631 0.428 -0.043 RESID 18 (E): -3.057 0.223 0.924 0.226 0.140 0.027 RESID 19 (P): ----- -0.196 -2.315 0.176 0.018 ----- RESID 20 (S): -7.300 0.100 0.114 -1.210 0.784 -1.218 RESID 21 (D): -0.666 -0.086 0.285 0.843 -0.978 0.169 RESID 22 (T): -4.246 0.230 0.601 -1.447 0.703 -0.273 RESID 23 (I): -0.563 -0.200 1.306 -0.292 -1.729 -0.149 RESID 24 (E): -1.160 -0.009 0.281 0.267 -1.305 1.260 RESID 25 (N): 2.560 0.014 0.389 0.056 -0.309 0.114 RESID 26 (V): 0.875 -0.168 0.261 0.974 -0.693 -0.117 RESID 27 (K): -1.063 0.362 1.513 -0.448 1.452 0.490 RESID 28 (A): 1.618 0.109 1.164 0.274 -0.621 -0.129 RESID 29 (K): 0.367 0.207 1.259 0.401 0.914 0.179 RESID 30 (I): 0.620 -0.068 0.965 1.068 -0.875 -0.153 RESID 31 (Q): 2.663 -0.300 0.492 0.739 -0.723 0.643 RESID 32 (D): 1.038 -0.086 -0.448 0.727 -0.138 0.148 RESID 33 (K): -3.683 0.049 -0.480 -0.253 0.929 -0.062 RESID 34 (E): -1.539 0.205 0.246 -0.946 1.460 0.711 RESID 35 (G): 0.113 ----- -0.215 0.507 ----- 0.085 RESID 36 (I): -2.300 0.111 -0.511 -0.191 2.232 -1.562 RESID 37 (P): ----- -0.151 0.722 -0.359 0.644 ----- RESID 38 (P): ----- -0.065 -0.016 0.624 1.099 ----- RESID 39 (D): -4.031 0.092 -0.001 -1.223 -0.828 -0.293 RESID 40 (Q): 0.007 -0.208 -0.375 0.498 0.765 0.101 RESID 41 (Q): -2.338 -0.356 1.815 0.953 0.861 -0.001 RESID 42 (R): -2.901 -0.207 0.397 0.180 -0.992 -0.327 RESID 43 (L): -4.138 ----- -0.425 -0.809 1.862 0.039 RESID 44 (I): -0.984 0.177 1.733 0.167 2.399 0.061 RESID 45 (F): -2.373 0.082 0.097 1.133 1.190 -0.238 RESID 46 (A): 1.370 -0.126 -0.386 0.239 0.079 -0.155 RESID 47 (G): -2.306 ----- -0.268 0.306 ----- -0.384 RESID 48 (K): 0.869 0.027 -0.559 0.259 0.091 0.221 RESID 49 (Q): -1.783 -0.266 -0.267 -0.218 -0.358 0.038 RESID 50 (L): -1.940 -0.262 0.519 0.349 -1.347 0.114 RESID 51 (E): 1.274 -0.055 -1.302 0.512 -0.100 -0.200 RESID 52 (D): -6.617 -0.073 -0.412 -0.922 0.112 -0.741 RESID 53 (G): 2.097 ----- 0.701 0.380 ----- 0.981 RESID 54 (R): -1.385 -0.043 -0.427 0.344 0.830 -0.096 RESID 55 (T): -3.816 0.408 0.507 -1.188 1.418 -0.244 RESID 56 (L): -5.186 0.100 1.819 -0.323 -1.175 -0.208 RESID 57 (S): -2.339 0.264 1.553 -1.216 -0.089 0.472 RESID 58 (D): 3.081 -0.066 0.220 0.414 -0.388 -0.169 RESID 59 (Y): -0.342 -0.059 -0.299 1.834 1.613 -0.069 RESID 60 (N): -3.360 0.010 -0.621 -0.201 -0.131 0.292 RESID 61 (I): -1.147 -0.509 -0.220 0.069 -0.966 -0.574 RESID 62 (Q): 0.058 -0.234 0.536 0.373 0.361 -0.371 RESID 63 (K): -1.478 0.018 -0.956 0.000 0.217 -0.070 RESID 64 (E): -8.257 0.156 -0.459 0.576 -2.400 0.546 RESID 65 (S): 0.378 0.208 -1.831 0.715 0.701 0.231 RESID 66 (T): -1.585 -0.077 -0.213 0.371 0.105 0.289 RESID 67 (L): 0.416 0.252 0.699 0.228 0.071 0.166 RESID 68 (H): -3.986 -0.107 -0.029 0.223 -2.606 0.702 RESID 69 (L): -4.370 0.058 1.053 0.857 -0.635 -0.260 RESID 70 (V): 4.803 -0.273 -0.085 1.191 -0.937 0.041 RESID 71 (L): 1.358 0.137 0.944 -0.564 0.626 -0.224 RESID 72 (R): 1.588 -0.389 0.554 0.241 -2.705 -0.076 DATA CS_STAT_INFO N RMS: 2.820 ppm Count: 68 Average Difference: 1.218 +/- 2.562 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 74 Average Difference: -0.022 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.834 ppm Count: 71 Average Difference: -0.202 +/- 0.815 ppm DATA CS_STAT_INFO CA RMS: 0.708 ppm Count: 71 Average Difference: -0.073 +/- 0.709 ppm DATA CS_STAT_INFO CB RMS: 1.054 ppm Count: 67 Average Difference: -0.043 +/- 1.061 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 68 Average Difference: -0.006 +/- 0.438 ppm ############################################################################ For conformer 277: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 125.594 -2.374 RESID 2 (Q): HA 5.249 5.249 5.320 -0.071 RESID 2 (Q): C 175.920 175.920 175.376 0.544 RESID 2 (Q): CA 55.080 55.080 54.805 0.275 RESID 2 (Q): CB 30.760 30.760 30.760 -0.000 RESID 2 (Q): H 8.900 8.900 8.534 0.366 RESID 3 (I): N 115.340 115.340 116.902 -1.562 RESID 3 (I): HA 4.213 4.213 4.550 -0.337 RESID 3 (I): C 172.450 172.450 173.828 -1.378 RESID 3 (I): CA 59.570 59.570 58.941 0.628 RESID 3 (I): CB 42.210 42.210 41.789 0.421 RESID 3 (I): H 8.320 8.320 8.080 0.240 RESID 4 (F): N 118.110 118.110 118.460 -0.350 RESID 4 (F): HA 5.630 5.630 5.621 0.009 RESID 4 (F): C 175.320 175.320 175.149 0.171 RESID 4 (F): CA 55.210 55.210 54.240 0.970 RESID 4 (F): CB 41.480 41.480 41.842 -0.362 RESID 4 (F): H 8.610 8.610 8.347 0.263 RESID 5 (V): N 121.000 121.000 121.314 -0.314 RESID 5 (V): HA 4.725 4.725 4.948 -0.223 RESID 5 (V): C 174.870 174.870 175.042 -0.172 RESID 5 (V): CA 60.620 60.620 61.247 -0.627 RESID 5 (V): CB 34.230 34.230 33.754 0.476 RESID 5 (V): H 9.300 9.300 9.356 -0.056 RESID 6 (K): N 127.520 127.520 129.860 -2.340 RESID 6 (K): HA 5.367 5.367 5.341 0.026 RESID 6 (K): C 177.140 177.140 176.128 1.012 RESID 6 (K): CA 54.520 54.520 53.817 0.703 RESID 6 (K): CB 35.050 35.050 34.988 0.062 RESID 6 (K): H 8.820 8.820 9.414 -0.594 RESID 7 (T): N 115.400 115.400 117.782 -2.382 RESID 7 (T): HA 4.970 4.970 4.903 0.067 RESID 7 (T): C 176.910 176.910 175.942 0.968 RESID 7 (T): CA 60.470 60.470 60.553 -0.083 RESID 7 (T): CB 70.630 70.630 70.629 0.001 RESID 7 (T): H 8.730 8.730 9.071 -0.341 RESID 8 (L): N 121.330 121.330 122.394 -1.064 RESID 8 (L): HA 4.310 4.310 4.358 -0.048 RESID 8 (L): C 178.800 178.800 177.562 1.238 RESID 8 (L): CA 57.580 57.580 56.978 0.602 RESID 8 (L): CB 41.970 41.970 42.147 -0.177 RESID 8 (L): H 9.100 9.100 8.596 0.504 RESID 9 (T): N 105.590 105.590 109.366 -3.776 RESID 9 (T): HA 4.428 4.428 4.342 0.086 RESID 9 (T): C 175.520 175.520 175.619 -0.099 RESID 9 (T): CA 61.400 61.400 61.824 -0.424 RESID 9 (T): CB 69.140 69.140 69.502 -0.362 RESID 9 (T): H 7.630 7.630 7.606 0.024 RESID 10 (G): N 108.890 108.890 111.162 -2.272 RESID 10 (G): C 174.070 174.070 174.060 0.010 RESID 10 (G): CA 45.460 45.460 45.072 0.388 RESID 10 (G): H 7.810 7.810 8.182 -0.372 RESID 11 (K): N 121.600 121.600 121.679 -0.079 RESID 11 (K): HA 4.361 4.361 4.321 0.040 RESID 11 (K): C 175.940 175.940 175.582 0.358 RESID 11 (K): CA 56.280 56.280 56.571 -0.291 RESID 11 (K): CB 33.200 33.200 33.392 -0.192 RESID 11 (K): H 7.280 7.280 7.661 -0.381 RESID 12 (T): N 120.440 120.440 117.164 3.276 RESID 12 (T): HA 5.046 5.046 5.215 -0.169 RESID 12 (T): C 174.320 174.320 173.937 0.383 RESID 12 (T): CA 62.390 62.390 61.076 1.314 RESID 12 (T): CB 69.910 69.910 70.996 -1.086 RESID 12 (T): H 8.650 8.650 8.257 0.393 RESID 13 (I): N 127.110 127.110 125.942 1.168 RESID 13 (I): HA 4.544 4.544 4.415 0.129 RESID 13 (I): C 175.220 175.220 174.611 0.609 RESID 13 (I): CA 59.980 59.980 60.259 -0.279 RESID 13 (I): CB 40.950 40.950 42.719 -1.769 RESID 13 (I): H 9.450 9.450 8.839 0.611 RESID 14 (T): N 121.520 121.520 122.376 -0.856 RESID 14 (T): HA 4.964 4.964 5.175 -0.211 RESID 14 (T): C 173.790 173.790 173.622 0.168 RESID 14 (T): CA 61.940 61.940 62.251 -0.311 RESID 14 (T): CB 69.650 69.650 69.748 -0.098 RESID 14 (T): H 8.710 8.710 8.552 0.158 RESID 15 (L): N 124.800 124.800 126.240 -1.440 RESID 15 (L): HA 4.780 4.780 4.814 -0.034 RESID 15 (L): C 174.670 174.670 175.908 -1.238 RESID 15 (L): CA 52.830 52.830 53.244 -0.414 RESID 15 (L): CB 47.070 47.070 45.019 2.051 RESID 15 (L): H 8.710 8.710 8.975 -0.265 RESID 16 (E): N 122.160 122.160 122.422 -0.262 RESID 16 (E): HA 4.917 4.917 4.957 -0.040 RESID 16 (E): C 175.860 175.860 175.877 -0.017 RESID 16 (E): CA 54.820 54.820 54.939 -0.119 RESID 16 (E): CB 29.450 29.450 30.318 -0.868 RESID 16 (E): H 8.140 8.140 8.584 -0.444 RESID 17 (V): N 117.210 117.210 119.339 -2.129 RESID 17 (V): HA 4.714 4.714 4.931 -0.217 RESID 17 (V): C 174.160 174.160 174.698 -0.538 RESID 17 (V): CA 58.430 58.430 58.671 -0.241 RESID 17 (V): CB 36.400 36.400 35.374 1.026 RESID 17 (V): H 8.900 8.900 8.955 -0.055 RESID 18 (E): N 118.990 118.990 122.531 -3.541 RESID 18 (E): HA 5.079 5.079 4.774 0.305 RESID 18 (E): C 176.160 176.160 175.666 0.494 RESID 18 (E): CA 52.720 52.720 52.261 0.459 RESID 18 (E): CB 30.310 30.310 31.195 -0.885 RESID 18 (E): H 8.640 8.640 8.344 0.296 RESID 19 (P): HA 4.141 4.141 4.288 -0.147 RESID 19 (P): C 175.310 175.310 177.117 -1.807 RESID 19 (P): CA 65.470 65.470 65.043 0.427 RESID 19 (P): CB 31.950 31.950 31.895 0.055 RESID 20 (S): N 103.400 103.400 108.964 -5.564 RESID 20 (S): HA 4.370 4.370 4.374 -0.004 RESID 20 (S): C 174.660 174.660 174.031 0.629 RESID 20 (S): CA 57.400 57.400 58.103 -0.703 RESID 20 (S): CB 63.370 63.370 62.959 0.411 RESID 20 (S): H 7.040 7.040 7.980 -0.940 RESID 21 (D): N 123.480 123.480 124.394 -0.914 RESID 21 (D): HA 4.695 4.695 4.632 0.063 RESID 21 (D): C 176.360 176.360 176.506 -0.146 RESID 21 (D): CA 55.700 55.700 55.000 0.700 RESID 21 (D): CB 40.800 40.800 41.222 -0.422 RESID 21 (D): H 8.030 8.030 7.521 0.509 RESID 22 (T): N 108.800 108.800 113.936 -5.136 RESID 22 (T): HA 4.920 4.920 4.512 0.408 RESID 22 (T): C 176.750 176.750 176.202 0.548 RESID 22 (T): CA 59.690 59.690 61.936 -2.246 RESID 22 (T): CB 71.200 71.200 70.539 0.661 RESID 22 (T): H 7.900 7.900 8.271 -0.371 RESID 23 (I): N 121.190 121.190 122.954 -1.764 RESID 23 (I): HA 3.657 3.657 3.840 -0.183 RESID 23 (I): C 179.040 179.040 177.832 1.208 RESID 23 (I): CA 62.260 62.260 62.556 -0.297 RESID 23 (I): CB 34.350 34.350 36.196 -1.846 RESID 23 (I): H 8.560 8.560 8.901 -0.341 RESID 24 (E): N 120.830 120.830 121.935 -1.105 RESID 24 (E): HA 3.917 3.917 3.939 -0.022 RESID 24 (E): C 178.640 178.640 178.333 0.307 RESID 24 (E): CA 60.220 60.220 60.024 0.196 RESID 24 (E): CB 28.280 28.280 29.677 -1.397 RESID 24 (E): H 9.760 9.760 8.793 0.967 RESID 25 (N): N 120.570 120.570 118.524 2.046 RESID 25 (N): HA 4.525 4.525 4.495 0.030 RESID 25 (N): C 178.380 178.380 177.841 0.539 RESID 25 (N): CA 56.060 56.060 56.265 -0.205 RESID 25 (N): CB 38.450 38.450 38.867 -0.417 RESID 25 (N): H 7.920 7.920 7.813 0.107 RESID 26 (V): N 121.710 121.710 120.834 0.876 RESID 26 (V): HA 3.397 3.397 3.599 -0.202 RESID 26 (V): C 177.950 177.950 177.659 0.291 RESID 26 (V): CA 67.660 67.660 66.673 0.987 RESID 26 (V): CB 30.840 30.840 31.714 -0.874 RESID 26 (V): H 8.070 8.070 8.576 -0.506 RESID 27 (K): N 118.860 118.860 120.102 -1.242 RESID 27 (K): HA 4.580 4.580 4.000 0.580 RESID 27 (K): C 180.550 180.550 178.935 1.615 RESID 27 (K): CA 59.250 59.250 59.852 -0.602 RESID 27 (K): CB 33.730 33.730 32.282 1.448 RESID 27 (K): H 8.560 8.560 8.254 0.306 RESID 28 (A): N 123.440 123.440 122.190 1.250 RESID 28 (A): HA 4.160 4.160 4.086 0.074 RESID 28 (A): C 180.300 180.300 179.420 0.880 RESID 28 (A): CA 55.370 55.370 55.097 0.273 RESID 28 (A): CB 17.710 17.710 18.279 -0.569 RESID 28 (A): H 8.060 8.060 8.272 -0.212 RESID 29 (K): N 119.940 119.940 119.701 0.239 RESID 29 (K): HA 4.207 4.207 3.937 0.270 RESID 29 (K): C 180.320 180.320 179.170 1.150 RESID 29 (K): CA 59.650 59.650 59.696 -0.046 RESID 29 (K): CB 33.290 33.290 32.289 1.001 RESID 29 (K): H 7.850 7.850 7.935 -0.085 RESID 30 (I): N 121.080 121.080 120.225 0.855 RESID 30 (I): HA 3.507 3.507 3.584 -0.077 RESID 30 (I): C 178.310 178.310 177.631 0.679 RESID 30 (I): CA 66.150 66.150 65.145 1.005 RESID 30 (I): CB 36.800 36.800 37.565 -0.765 RESID 30 (I): H 8.280 8.280 7.997 0.283 RESID 31 (Q): N 123.490 123.490 120.450 3.040 RESID 31 (Q): HA 3.829 3.829 3.946 -0.117 RESID 31 (Q): C 178.890 178.890 178.604 0.286 RESID 31 (Q): CA 60.000 60.000 59.199 0.801 RESID 31 (Q): CB 27.720 27.720 28.462 -0.742 RESID 31 (Q): H 8.580 8.580 8.437 0.143 RESID 32 (D): N 119.360 119.360 118.659 0.701 RESID 32 (D): HA 4.354 4.354 4.421 -0.067 RESID 32 (D): C 177.250 177.250 178.103 -0.853 RESID 32 (D): CA 57.190 57.190 56.727 0.463 RESID 32 (D): CB 40.580 40.580 40.907 -0.327 RESID 32 (D): H 8.010 8.010 8.301 -0.291 RESID 33 (K): N 115.130 115.130 117.649 -2.519 RESID 33 (K): HA 4.337 4.337 4.291 0.046 RESID 33 (K): C 177.870 177.870 177.948 -0.078 RESID 33 (K): CA 58.050 58.050 58.052 -0.002 RESID 33 (K): CB 34.170 34.170 33.817 0.353 RESID 33 (K): H 7.430 7.430 7.610 -0.180 RESID 34 (E): N 113.870 113.870 114.689 -0.819 RESID 34 (E): HA 4.625 4.625 4.500 0.125 RESID 34 (E): C 177.840 177.840 176.507 1.333 RESID 34 (E): CA 55.170 55.170 55.857 -0.687 RESID 34 (E): CB 32.660 32.660 30.902 1.758 RESID 34 (E): H 8.740 8.740 8.085 0.655 RESID 35 (G): N 108.650 108.650 108.699 -0.049 RESID 35 (G): C 173.960 173.960 174.606 -0.646 RESID 35 (G): CA 46.080 46.080 45.719 0.361 RESID 35 (G): H 8.530 8.530 7.994 0.536 RESID 36 (I): N 119.880 119.880 121.858 -1.978 RESID 36 (I): HA 4.445 4.445 4.253 0.192 RESID 36 (I): C 173.590 173.590 174.032 -0.442 RESID 36 (I): CA 57.750 57.750 58.451 -0.701 RESID 36 (I): CB 40.580 40.580 37.795 2.785 RESID 36 (I): H 6.150 6.150 7.679 -1.529 RESID 37 (P): HA 4.634 4.634 4.469 0.165 RESID 37 (P): C 176.940 176.940 176.368 0.572 RESID 37 (P): CA 61.660 61.660 62.058 -0.398 RESID 37 (P): CB 31.850 31.850 31.280 0.570 RESID 38 (P): HA 4.117 4.117 4.196 -0.079 RESID 38 (P): C 178.320 178.320 178.605 -0.285 RESID 38 (P): CA 66.260 66.260 65.710 0.549 RESID 38 (P): CB 32.890 32.890 31.940 0.950 RESID 39 (D): N 113.380 113.380 116.362 -2.982 RESID 39 (D): HA 4.430 4.430 4.395 0.035 RESID 39 (D): C 177.090 177.090 176.938 0.152 RESID 39 (D): CA 55.640 55.640 55.962 -0.322 RESID 39 (D): CB 39.540 39.540 40.298 -0.758 RESID 39 (D): H 8.550 8.550 8.507 0.043 RESID 40 (Q): N 116.780 116.780 116.011 0.769 RESID 40 (Q): HA 4.464 4.464 4.190 0.274 RESID 40 (Q): C 175.380 175.380 176.415 -1.035 RESID 40 (Q): CA 55.640 55.640 56.361 -0.722 RESID 40 (Q): CB 30.140 30.140 29.077 1.063 RESID 40 (Q): H 7.820 7.820 7.584 0.236 RESID 41 (Q): N 117.720 117.720 119.118 -1.398 RESID 41 (Q): HA 4.244 4.244 4.442 -0.198 RESID 41 (Q): C 176.300 176.300 175.192 1.108 RESID 41 (Q): CA 56.470 56.470 56.074 0.396 RESID 41 (Q): CB 31.650 31.650 30.047 1.603 RESID 41 (Q): H 7.480 7.480 7.517 -0.037 RESID 42 (R): N 122.680 122.680 122.574 0.106 RESID 42 (R): HA 4.500 4.500 4.621 -0.121 RESID 42 (R): C 174.050 174.050 174.281 -0.231 RESID 42 (R): CA 55.050 55.050 54.839 0.211 RESID 42 (R): CB 31.750 31.750 32.779 -1.029 RESID 42 (R): H 8.530 8.530 8.192 0.338 RESID 43 (L): N 124.040 124.040 125.763 -1.723 RESID 43 (L): C 175.290 175.290 175.846 -0.556 RESID 43 (L): CA 52.980 52.980 54.301 -1.321 RESID 43 (L): CB 45.790 45.790 43.526 2.264 RESID 43 (L): H 8.820 8.820 8.719 0.101 RESID 44 (I): N 121.920 121.920 122.482 -0.562 RESID 44 (I): HA 4.992 4.992 5.104 -0.112 RESID 44 (I): C 176.060 176.060 174.167 1.893 RESID 44 (I): CA 58.980 58.980 60.372 -1.392 RESID 44 (I): CB 41.420 41.420 41.484 -0.065 RESID 44 (I): H 9.030 9.030 8.912 0.118 RESID 45 (F): N 125.390 125.390 127.162 -1.772 RESID 45 (F): HA 5.045 5.045 4.982 0.063 RESID 45 (F): C 174.470 174.470 173.991 0.479 RESID 45 (F): CA 57.020 57.020 57.003 0.017 RESID 45 (F): CB 43.760 43.760 43.258 0.502 RESID 45 (F): H 8.830 8.830 9.053 -0.223 RESID 46 (A): N 132.200 132.200 128.380 3.820 RESID 46 (A): HA 3.690 3.690 3.609 0.081 RESID 46 (A): C 177.290 177.290 177.855 -0.565 RESID 46 (A): CA 52.540 52.540 52.597 -0.057 RESID 46 (A): CB 16.570 16.570 16.683 -0.114 RESID 46 (A): H 8.810 8.810 8.608 0.202 RESID 47 (G): N 102.340 102.340 103.635 -1.295 RESID 47 (G): C 173.810 173.810 174.534 -0.724 RESID 47 (G): CA 45.350 45.350 45.082 0.268 RESID 47 (G): H 8.130 8.130 8.346 -0.216 RESID 48 (K): N 121.570 121.570 121.369 0.201 RESID 48 (K): HA 4.622 4.622 4.571 0.051 RESID 48 (K): C 174.700 174.700 175.427 -0.727 RESID 48 (K): CA 54.550 54.550 54.420 0.129 RESID 48 (K): CB 34.530 34.530 33.753 0.777 RESID 48 (K): H 7.980 7.980 7.925 0.055 RESID 49 (Q): N 122.410 122.410 122.235 0.175 RESID 49 (Q): HA 4.560 4.560 4.563 -0.003 RESID 49 (Q): C 175.670 175.670 175.726 -0.056 RESID 49 (Q): CA 55.740 55.740 55.803 -0.063 RESID 49 (Q): CB 29.000 29.000 29.679 -0.679 RESID 49 (Q): H 8.600 8.600 8.607 -0.007 RESID 50 (L): N 125.520 125.520 127.326 -1.806 RESID 50 (L): HA 4.090 4.090 4.270 -0.180 RESID 50 (L): C 176.660 176.660 176.277 0.383 RESID 50 (L): CA 54.240 54.240 53.849 0.391 RESID 50 (L): CB 41.570 41.570 42.427 -0.857 RESID 50 (L): H 8.530 8.530 8.770 -0.240 RESID 51 (E): N 122.940 122.940 122.835 0.105 RESID 51 (E): HA 4.488 4.488 4.592 -0.104 RESID 51 (E): C 175.870 175.870 177.313 -1.443 RESID 51 (E): CA 55.960 55.960 55.315 0.645 RESID 51 (E): CB 31.570 31.570 31.120 0.450 RESID 51 (E): H 8.400 8.400 8.649 -0.249 RESID 52 (D): N 120.030 120.030 125.700 -5.670 RESID 52 (D): HA 4.359 4.359 4.319 0.040 RESID 52 (D): C 177.330 177.330 177.871 -0.541 RESID 52 (D): CA 56.960 56.960 57.816 -0.857 RESID 52 (D): CB 40.850 40.850 40.587 0.263 RESID 52 (D): H 8.160 8.160 8.858 -0.698 RESID 53 (G): N 106.660 106.660 106.327 0.333 RESID 53 (G): C 174.870 174.870 173.891 0.979 RESID 53 (G): CA 45.170 45.170 44.967 0.203 RESID 53 (G): H 9.390 9.390 8.689 0.701 RESID 54 (R): N 119.050 119.050 119.820 -0.770 RESID 54 (R): HA 4.695 4.695 4.773 -0.078 RESID 54 (R): C 175.350 175.350 175.204 0.146 RESID 54 (R): CA 54.390 54.390 53.732 0.658 RESID 54 (R): CB 32.650 32.650 33.520 -0.870 RESID 54 (R): H 7.460 7.460 7.434 0.026 RESID 55 (T): N 108.400 108.400 111.850 -3.450 RESID 55 (T): HA 5.240 5.240 5.170 0.070 RESID 55 (T): C 176.560 176.560 176.173 0.387 RESID 55 (T): CA 59.690 59.690 60.048 -0.358 RESID 55 (T): CB 72.260 72.260 71.340 0.920 RESID 55 (T): H 8.730 8.730 8.893 -0.163 RESID 56 (L): N 117.920 117.920 122.902 -4.982 RESID 56 (L): HA 4.060 4.060 3.962 0.098 RESID 56 (L): C 180.810 180.810 178.891 1.919 RESID 56 (L): CA 58.710 58.710 59.412 -0.702 RESID 56 (L): CB 40.370 40.370 41.582 -1.212 RESID 56 (L): H 8.140 8.140 8.653 -0.513 RESID 57 (S): N 113.330 113.330 112.491 0.839 RESID 57 (S): HA 4.370 4.370 4.191 0.179 RESID 57 (S): C 178.310 178.310 176.007 2.303 RESID 57 (S): CA 61.080 61.080 61.237 -0.157 RESID 57 (S): CB 62.530 62.530 62.754 -0.224 RESID 57 (S): H 8.470 8.470 8.246 0.224 RESID 58 (D): N 124.190 124.190 122.399 1.791 RESID 58 (D): HA 4.296 4.296 4.411 -0.115 RESID 58 (D): C 177.400 177.400 177.442 -0.042 RESID 58 (D): CA 57.180 57.180 56.754 0.426 RESID 58 (D): CB 40.100 40.100 40.857 -0.757 RESID 58 (D): H 7.930 7.930 7.617 0.313 RESID 59 (Y): N 115.510 115.510 117.260 -1.750 RESID 59 (Y): HA 4.670 4.670 4.524 0.146 RESID 59 (Y): C 174.700 174.700 174.835 -0.135 RESID 59 (Y): CA 58.250 58.250 57.717 0.533 RESID 59 (Y): CB 40.070 40.070 38.254 1.816 RESID 59 (Y): H 7.250 7.250 7.639 -0.389 RESID 60 (N): N 115.900 115.900 117.559 -1.659 RESID 60 (N): HA 4.355 4.355 4.383 -0.028 RESID 60 (N): C 174.340 174.340 174.232 0.108 RESID 60 (N): CA 54.120 54.120 54.210 -0.090 RESID 60 (N): CB 37.410 37.410 37.132 0.278 RESID 60 (N): H 8.150 8.150 8.175 -0.025 RESID 61 (I): N 118.600 118.600 119.007 -0.407 RESID 61 (I): HA 3.393 3.393 4.135 -0.742 RESID 61 (I): C 174.610 174.610 174.856 -0.246 RESID 61 (I): CA 62.420 62.420 60.863 1.557 RESID 61 (I): CB 36.740 36.740 38.717 -1.976 RESID 61 (I): H 7.250 7.250 8.041 -0.791 RESID 62 (Q): N 124.740 124.740 125.571 -0.831 RESID 62 (Q): HA 4.506 4.506 4.786 -0.280 RESID 62 (Q): C 175.970 175.970 175.761 0.209 RESID 62 (Q): CA 53.660 53.660 53.390 0.270 RESID 62 (Q): CB 31.650 31.650 32.176 -0.526 RESID 62 (Q): H 7.610 7.610 8.198 -0.588 RESID 63 (K): N 120.300 120.300 120.751 -0.451 RESID 63 (K): HA 4.001 4.001 4.023 -0.022 RESID 63 (K): C 175.810 175.810 176.839 -1.029 RESID 63 (K): CA 57.790 57.790 57.785 0.005 RESID 63 (K): CB 32.650 32.650 31.418 1.232 RESID 63 (K): H 8.490 8.490 8.724 -0.234 RESID 64 (E): N 113.950 113.950 118.643 -4.693 RESID 64 (E): HA 3.465 3.465 3.075 0.390 RESID 64 (E): C 175.250 175.250 175.365 -0.115 RESID 64 (E): CA 57.890 57.890 57.442 0.448 RESID 64 (E): CB 25.900 25.900 28.937 -3.037 RESID 64 (E): H 9.280 9.280 8.808 0.472 RESID 65 (S): N 114.730 114.730 115.299 -0.569 RESID 65 (S): HA 4.640 4.640 4.408 0.232 RESID 65 (S): C 172.160 172.160 173.566 -1.406 RESID 65 (S): CA 60.890 60.890 59.904 0.987 RESID 65 (S): CB 64.910 64.910 64.254 0.656 RESID 65 (S): H 7.670 7.670 7.225 0.445 RESID 66 (T): N 117.110 117.110 119.272 -2.162 RESID 66 (T): HA 5.270 5.270 4.979 0.291 RESID 66 (T): C 173.950 173.950 174.321 -0.371 RESID 66 (T): CA 62.340 62.340 62.038 0.302 RESID 66 (T): CB 70.080 70.080 70.729 -0.649 RESID 66 (T): H 8.730 8.730 8.471 0.259 RESID 67 (L): N 127.110 127.110 126.529 0.581 RESID 67 (L): HA 5.060 5.060 4.732 0.328 RESID 67 (L): C 175.770 175.770 175.418 0.352 RESID 67 (L): CA 53.900 53.900 54.438 -0.538 RESID 67 (L): CB 44.260 44.260 43.753 0.507 RESID 67 (L): H 9.410 9.410 9.045 0.365 RESID 68 (H): N 118.380 118.380 122.319 -3.939 RESID 68 (H): HA 5.240 5.240 5.429 -0.189 RESID 68 (H): C 173.150 173.150 173.733 -0.583 RESID 68 (H): CA 55.000 55.000 53.791 1.209 RESID 68 (H): CB 30.530 30.530 32.002 -1.472 RESID 68 (H): H 9.230 9.230 9.268 -0.038 RESID 69 (L): N 124.460 124.460 129.758 -5.298 RESID 69 (L): HA 5.190 5.190 4.993 0.197 RESID 69 (L): C 175.270 175.270 174.189 1.081 RESID 69 (L): CA 53.890 53.890 53.443 0.447 RESID 69 (L): CB 44.380 44.380 44.980 -0.600 RESID 69 (L): H 8.340 8.340 8.869 -0.529 RESID 70 (V): N 126.940 126.940 126.000 0.940 RESID 70 (V): HA 4.350 4.350 4.303 0.047 RESID 70 (V): C 174.000 174.000 174.418 -0.418 RESID 70 (V): CA 60.800 60.800 60.826 -0.026 RESID 70 (V): CB 34.910 34.910 34.990 -0.080 RESID 70 (V): H 9.200 9.200 8.573 0.627 RESID 71 (L): N 123.130 123.130 123.906 -0.776 RESID 71 (L): HA 5.060 5.060 4.794 0.266 RESID 71 (L): C 177.830 177.830 177.068 0.762 RESID 71 (L): CA 53.940 53.940 53.620 0.320 RESID 71 (L): CB 42.850 42.850 43.277 -0.427 RESID 71 (L): H 8.120 8.120 8.308 -0.188 RESID 72 (R): N 123.490 123.490 124.456 -0.966 RESID 72 (R): HA 4.301 4.301 4.189 0.112 RESID 72 (R): C 175.350 175.350 176.243 -0.893 RESID 72 (R): CA 55.610 55.610 56.370 -0.760 RESID 72 (R): CB 31.350 31.350 30.631 0.719 RESID 72 (R): H 8.580 8.580 8.008 0.572 N HA C CA CB H RESID 3 (I): -1.562 -0.337 -1.378 0.628 0.421 0.240 RESID 4 (F): -0.350 0.009 0.171 0.970 -0.362 0.263 RESID 5 (V): -0.314 -0.223 -0.172 -0.627 0.476 -0.056 RESID 6 (K): -2.340 0.026 1.012 0.703 0.062 -0.594 RESID 7 (T): -2.382 0.067 0.968 -0.083 0.001 -0.341 RESID 8 (L): -1.064 -0.048 1.238 0.602 -0.177 0.504 RESID 9 (T): -3.776 0.086 -0.099 -0.424 -0.362 0.024 RESID 10 (G): -2.272 ----- 0.010 0.388 ----- -0.372 RESID 11 (K): -0.079 0.040 0.358 -0.291 -0.192 -0.381 RESID 12 (T): 3.276 -0.169 0.383 1.314 -1.086 0.393 RESID 13 (I): 1.168 0.129 0.609 -0.279 -1.769 0.611 RESID 14 (T): -0.856 -0.211 0.168 -0.311 -0.098 0.158 RESID 15 (L): -1.440 -0.034 -1.238 -0.414 2.051 -0.265 RESID 16 (E): -0.262 -0.040 -0.017 -0.119 -0.868 -0.444 RESID 17 (V): -2.129 -0.217 -0.538 -0.241 1.026 -0.055 RESID 18 (E): -3.541 0.305 0.494 0.459 -0.885 0.296 RESID 19 (P): ----- -0.147 -1.807 0.427 0.055 ----- RESID 20 (S): -5.564 -0.004 0.629 -0.703 0.411 -0.940 RESID 21 (D): -0.914 0.063 -0.146 0.700 -0.422 0.509 RESID 22 (T): -5.136 0.408 0.548 -2.246 0.661 -0.371 RESID 23 (I): -1.764 -0.183 1.208 -0.297 -1.846 -0.341 RESID 24 (E): -1.105 -0.022 0.307 0.196 -1.397 0.967 RESID 25 (N): 2.046 0.030 0.539 -0.205 -0.417 0.107 RESID 26 (V): 0.876 -0.202 0.291 0.987 -0.874 -0.506 RESID 27 (K): -1.242 0.580 1.615 -0.602 1.448 0.306 RESID 28 (A): 1.250 0.074 0.880 0.273 -0.569 -0.212 RESID 29 (K): 0.239 0.270 1.150 -0.046 1.001 -0.085 RESID 30 (I): 0.855 -0.077 0.679 1.005 -0.765 0.283 RESID 31 (Q): 3.040 -0.117 0.286 0.801 -0.742 0.143 RESID 32 (D): 0.701 -0.067 -0.853 0.463 -0.327 -0.291 RESID 33 (K): -2.519 0.046 -0.078 -0.002 0.353 -0.180 RESID 34 (E): -0.819 0.125 1.333 -0.687 1.758 0.655 RESID 35 (G): -0.049 ----- -0.646 0.361 ----- 0.536 RESID 36 (I): -1.978 0.192 -0.442 -0.701 2.785 -1.529 RESID 37 (P): ----- 0.165 0.572 -0.398 0.570 ----- RESID 38 (P): ----- -0.079 -0.285 0.549 0.950 ----- RESID 39 (D): -2.982 0.035 0.152 -0.322 -0.758 0.043 RESID 40 (Q): 0.769 0.274 -1.035 -0.722 1.063 0.236 RESID 41 (Q): -1.398 -0.198 1.108 0.396 1.603 -0.037 RESID 42 (R): 0.106 -0.121 -0.231 0.211 -1.029 0.338 RESID 43 (L): -1.723 ----- -0.556 -1.321 2.264 0.101 RESID 44 (I): -0.562 -0.112 1.893 -1.392 -0.065 0.118 RESID 45 (F): -1.772 0.063 0.479 0.017 0.502 -0.223 RESID 46 (A): 3.820 0.081 -0.565 -0.057 -0.114 0.202 RESID 47 (G): -1.295 ----- -0.724 0.268 ----- -0.216 RESID 48 (K): 0.201 0.051 -0.727 0.129 0.777 0.055 RESID 49 (Q): 0.175 -0.003 -0.056 -0.063 -0.679 -0.007 RESID 50 (L): -1.806 -0.180 0.383 0.391 -0.857 -0.240 RESID 51 (E): 0.105 -0.104 -1.443 0.645 0.450 -0.249 RESID 52 (D): -5.670 0.040 -0.541 -0.857 0.263 -0.698 RESID 53 (G): 0.333 ----- 0.979 0.203 ----- 0.701 RESID 54 (R): -0.770 -0.078 0.146 0.658 -0.870 0.026 RESID 55 (T): -3.450 0.070 0.387 -0.358 0.920 -0.163 RESID 56 (L): -4.982 0.098 1.919 -0.702 -1.212 -0.513 RESID 57 (S): 0.839 0.179 2.303 -0.157 -0.224 0.224 RESID 58 (D): 1.791 -0.115 -0.042 0.426 -0.757 0.313 RESID 59 (Y): -1.750 0.146 -0.135 0.533 1.816 -0.389 RESID 60 (N): -1.659 -0.028 0.108 -0.090 0.278 -0.025 RESID 61 (I): -0.407 -0.742 -0.246 1.557 -1.976 -0.791 RESID 62 (Q): -0.831 -0.280 0.209 0.270 -0.526 -0.588 RESID 63 (K): -0.451 -0.022 -1.029 0.005 1.232 -0.234 RESID 64 (E): -4.693 0.390 -0.115 0.448 -3.037 0.472 RESID 65 (S): -0.569 0.232 -1.406 0.987 0.656 0.445 RESID 66 (T): -2.162 0.291 -0.371 0.302 -0.649 0.259 RESID 67 (L): 0.581 0.328 0.352 -0.538 0.507 0.365 RESID 68 (H): -3.939 -0.189 -0.583 1.209 -1.472 -0.038 RESID 69 (L): -5.298 0.197 1.081 0.447 -0.600 -0.529 RESID 70 (V): 0.940 0.047 -0.418 -0.026 -0.080 0.627 RESID 71 (L): -0.776 0.266 0.762 0.320 -0.427 -0.188 RESID 72 (R): -0.966 0.112 -0.893 -0.760 0.719 0.572 DATA CS_STAT_INFO N RMS: 2.286 ppm Count: 68 Average Difference: 1.068 +/- 2.036 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 74 Average Difference: -0.048 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 71 Average Difference: -0.133 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 0.656 ppm Count: 71 Average Difference: -0.063 +/- 0.658 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 67 Average Difference: 0.021 +/- 1.065 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 68 Average Difference: 0.009 +/- 0.439 ppm ############################################################################ For conformer 278: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.667 2.553 RESID 2 (Q): HA 5.249 5.249 5.241 0.008 RESID 2 (Q): C 175.920 175.920 175.607 0.313 RESID 2 (Q): CA 55.080 55.080 54.785 0.295 RESID 2 (Q): CB 30.760 30.760 30.659 0.101 RESID 2 (Q): H 8.900 8.900 8.345 0.555 RESID 3 (I): N 115.340 115.340 115.968 -0.628 RESID 3 (I): HA 4.213 4.213 4.440 -0.227 RESID 3 (I): C 172.450 172.450 173.633 -1.183 RESID 3 (I): CA 59.570 59.570 59.712 -0.142 RESID 3 (I): CB 42.210 42.210 42.179 0.031 RESID 3 (I): H 8.320 8.320 8.799 -0.479 RESID 4 (F): N 118.110 118.110 119.485 -1.375 RESID 4 (F): HA 5.630 5.630 5.545 0.085 RESID 4 (F): C 175.320 175.320 175.441 -0.121 RESID 4 (F): CA 55.210 55.210 55.788 -0.578 RESID 4 (F): CB 41.480 41.480 41.630 -0.150 RESID 4 (F): H 8.610 8.610 8.975 -0.365 RESID 5 (V): N 121.000 121.000 121.720 -0.720 RESID 5 (V): HA 4.725 4.725 4.821 -0.096 RESID 5 (V): C 174.870 174.870 174.606 0.264 RESID 5 (V): CA 60.620 60.620 61.221 -0.602 RESID 5 (V): CB 34.230 34.230 34.179 0.051 RESID 5 (V): H 9.300 9.300 9.353 -0.053 RESID 6 (K): N 127.520 127.520 128.837 -1.317 RESID 6 (K): HA 5.367 5.367 5.415 -0.048 RESID 6 (K): C 177.140 177.140 176.646 0.494 RESID 6 (K): CA 54.520 54.520 54.299 0.221 RESID 6 (K): CB 35.050 35.050 36.036 -0.986 RESID 6 (K): H 8.820 8.820 9.395 -0.575 RESID 7 (T): N 115.400 115.400 118.854 -3.454 RESID 7 (T): HA 4.970 4.970 4.612 0.358 RESID 7 (T): C 176.910 176.910 176.317 0.593 RESID 7 (T): CA 60.470 60.470 61.709 -1.239 RESID 7 (T): CB 70.630 70.630 70.008 0.621 RESID 7 (T): H 8.730 8.730 8.971 -0.241 RESID 8 (L): N 121.330 121.330 122.747 -1.417 RESID 8 (L): HA 4.310 4.310 4.306 0.004 RESID 8 (L): C 178.800 178.800 177.777 1.023 RESID 8 (L): CA 57.580 57.580 57.097 0.483 RESID 8 (L): CB 41.970 41.970 42.178 -0.208 RESID 8 (L): H 9.100 9.100 8.463 0.637 RESID 9 (T): N 105.590 105.590 110.045 -4.455 RESID 9 (T): HA 4.428 4.428 4.333 0.095 RESID 9 (T): C 175.520 175.520 175.188 0.332 RESID 9 (T): CA 61.400 61.400 62.114 -0.714 RESID 9 (T): CB 69.140 69.140 69.127 0.013 RESID 9 (T): H 7.630 7.630 7.833 -0.203 RESID 10 (G): N 108.890 108.890 111.189 -2.299 RESID 10 (G): C 174.070 174.070 173.691 0.379 RESID 10 (G): CA 45.460 45.460 44.925 0.535 RESID 10 (G): H 7.810 7.810 7.965 -0.155 RESID 11 (K): N 121.600 121.600 121.712 -0.112 RESID 11 (K): HA 4.361 4.361 4.399 -0.038 RESID 11 (K): C 175.940 175.940 175.522 0.418 RESID 11 (K): CA 56.280 56.280 56.386 -0.106 RESID 11 (K): CB 33.200 33.200 33.362 -0.162 RESID 11 (K): H 7.280 7.280 8.142 -0.862 RESID 12 (T): N 120.440 120.440 121.397 -0.957 RESID 12 (T): HA 5.046 5.046 4.688 0.358 RESID 12 (T): C 174.320 174.320 174.403 -0.083 RESID 12 (T): CA 62.390 62.390 62.073 0.317 RESID 12 (T): CB 69.910 69.910 69.385 0.525 RESID 12 (T): H 8.650 8.650 8.350 0.300 RESID 13 (I): N 127.110 127.110 122.007 5.103 RESID 13 (I): HA 4.544 4.544 4.722 -0.178 RESID 13 (I): C 175.220 175.220 174.691 0.529 RESID 13 (I): CA 59.980 59.980 59.426 0.554 RESID 13 (I): CB 40.950 40.950 40.871 0.079 RESID 13 (I): H 9.450 9.450 8.943 0.507 RESID 14 (T): N 121.520 121.520 121.965 -0.445 RESID 14 (T): HA 4.964 4.964 5.124 -0.160 RESID 14 (T): C 173.790 173.790 173.786 0.004 RESID 14 (T): CA 61.940 61.940 62.170 -0.230 RESID 14 (T): CB 69.650 69.650 69.544 0.106 RESID 14 (T): H 8.710 8.710 8.681 0.029 RESID 15 (L): N 124.800 124.800 126.741 -1.941 RESID 15 (L): HA 4.780 4.780 4.810 -0.030 RESID 15 (L): C 174.670 174.670 175.689 -1.019 RESID 15 (L): CA 52.830 52.830 53.347 -0.517 RESID 15 (L): CB 47.070 47.070 45.035 2.035 RESID 15 (L): H 8.710 8.710 8.714 -0.004 RESID 16 (E): N 122.160 122.160 121.746 0.414 RESID 16 (E): HA 4.917 4.917 5.283 -0.366 RESID 16 (E): C 175.860 175.860 176.326 -0.466 RESID 16 (E): CA 54.820 54.820 55.294 -0.473 RESID 16 (E): CB 29.450 29.450 30.734 -1.284 RESID 16 (E): H 8.140 8.140 8.504 -0.364 RESID 17 (V): N 117.210 117.210 119.278 -2.068 RESID 17 (V): HA 4.714 4.714 4.867 -0.153 RESID 17 (V): C 174.160 174.160 174.860 -0.700 RESID 17 (V): CA 58.430 58.430 59.316 -0.886 RESID 17 (V): CB 36.400 36.400 34.995 1.405 RESID 17 (V): H 8.900 8.900 8.752 0.148 RESID 18 (E): N 118.990 118.990 120.989 -1.999 RESID 18 (E): HA 5.079 5.079 4.845 0.234 RESID 18 (E): C 176.160 176.160 175.411 0.749 RESID 18 (E): CA 52.720 52.720 52.624 0.096 RESID 18 (E): CB 30.310 30.310 29.592 0.718 RESID 18 (E): H 8.640 8.640 8.864 -0.224 RESID 19 (P): HA 4.141 4.141 4.257 -0.116 RESID 19 (P): C 175.310 175.310 177.791 -2.481 RESID 19 (P): CA 65.470 65.470 65.787 -0.316 RESID 19 (P): CB 31.950 31.950 31.866 0.084 RESID 20 (S): N 103.400 103.400 110.535 -7.135 RESID 20 (S): HA 4.370 4.370 4.308 0.062 RESID 20 (S): C 174.660 174.660 174.209 0.451 RESID 20 (S): CA 57.400 57.400 58.904 -1.504 RESID 20 (S): CB 63.370 63.370 62.869 0.501 RESID 20 (S): H 7.040 7.040 8.374 -1.334 RESID 21 (D): N 123.480 123.480 122.222 1.258 RESID 21 (D): HA 4.695 4.695 4.796 -0.101 RESID 21 (D): C 176.360 176.360 175.942 0.418 RESID 21 (D): CA 55.700 55.700 54.537 1.163 RESID 21 (D): CB 40.800 40.800 41.731 -0.931 RESID 21 (D): H 8.030 8.030 7.618 0.412 RESID 22 (T): N 108.800 108.800 111.898 -3.098 RESID 22 (T): HA 4.920 4.920 4.980 -0.060 RESID 22 (T): C 176.750 176.750 175.994 0.756 RESID 22 (T): CA 59.690 59.690 59.923 -0.233 RESID 22 (T): CB 71.200 71.200 71.553 -0.353 RESID 22 (T): H 7.900 7.900 8.917 -1.017 RESID 23 (I): N 121.190 121.190 121.683 -0.493 RESID 23 (I): HA 3.657 3.657 3.853 -0.196 RESID 23 (I): C 179.040 179.040 177.669 1.371 RESID 23 (I): CA 62.260 62.260 62.312 -0.052 RESID 23 (I): CB 34.350 34.350 36.337 -1.987 RESID 23 (I): H 8.560 8.560 8.440 0.120 RESID 24 (E): N 120.830 120.830 121.918 -1.088 RESID 24 (E): HA 3.917 3.917 3.863 0.054 RESID 24 (E): C 178.640 178.640 178.437 0.203 RESID 24 (E): CA 60.220 60.220 60.469 -0.249 RESID 24 (E): CB 28.280 28.280 29.407 -1.127 RESID 24 (E): H 9.760 9.760 8.521 1.239 RESID 25 (N): N 120.570 120.570 117.704 2.866 RESID 25 (N): HA 4.525 4.525 4.444 0.081 RESID 25 (N): C 178.380 178.380 178.221 0.159 RESID 25 (N): CA 56.060 56.060 55.841 0.219 RESID 25 (N): CB 38.450 38.450 38.396 0.054 RESID 25 (N): H 7.920 7.920 7.706 0.214 RESID 26 (V): N 121.710 121.710 121.484 0.226 RESID 26 (V): HA 3.397 3.397 3.514 -0.117 RESID 26 (V): C 177.950 177.950 177.540 0.410 RESID 26 (V): CA 67.660 67.660 66.765 0.895 RESID 26 (V): CB 30.840 30.840 31.633 -0.793 RESID 26 (V): H 8.070 8.070 7.936 0.134 RESID 27 (K): N 118.860 118.860 120.232 -1.372 RESID 27 (K): HA 4.580 4.580 4.237 0.343 RESID 27 (K): C 180.550 180.550 179.043 1.507 RESID 27 (K): CA 59.250 59.250 59.691 -0.440 RESID 27 (K): CB 33.730 33.730 32.374 1.356 RESID 27 (K): H 8.560 8.560 8.252 0.308 RESID 28 (A): N 123.440 123.440 120.621 2.819 RESID 28 (A): HA 4.160 4.160 4.150 0.010 RESID 28 (A): C 180.300 180.300 179.101 1.199 RESID 28 (A): CA 55.370 55.370 54.826 0.544 RESID 28 (A): CB 17.710 17.710 18.329 -0.619 RESID 28 (A): H 8.060 8.060 8.311 -0.251 RESID 29 (K): N 119.940 119.940 119.313 0.627 RESID 29 (K): HA 4.207 4.207 4.045 0.162 RESID 29 (K): C 180.320 180.320 179.066 1.254 RESID 29 (K): CA 59.650 59.650 59.286 0.364 RESID 29 (K): CB 33.290 33.290 32.267 1.023 RESID 29 (K): H 7.850 7.850 7.470 0.380 RESID 30 (I): N 121.080 121.080 121.063 0.017 RESID 30 (I): HA 3.507 3.507 3.624 -0.117 RESID 30 (I): C 178.310 178.310 177.491 0.819 RESID 30 (I): CA 66.150 66.150 65.243 0.907 RESID 30 (I): CB 36.800 36.800 37.731 -0.931 RESID 30 (I): H 8.280 8.280 7.799 0.481 RESID 31 (Q): N 123.490 123.490 121.237 2.253 RESID 31 (Q): HA 3.829 3.829 4.077 -0.248 RESID 31 (Q): C 178.890 178.890 178.216 0.674 RESID 31 (Q): CA 60.000 60.000 59.287 0.713 RESID 31 (Q): CB 27.720 27.720 28.565 -0.845 RESID 31 (Q): H 8.580 8.580 8.359 0.221 RESID 32 (D): N 119.360 119.360 119.025 0.335 RESID 32 (D): HA 4.354 4.354 4.394 -0.040 RESID 32 (D): C 177.250 177.250 178.322 -1.072 RESID 32 (D): CA 57.190 57.190 56.837 0.353 RESID 32 (D): CB 40.580 40.580 40.903 -0.323 RESID 32 (D): H 8.010 8.010 8.373 -0.363 RESID 33 (K): N 115.130 115.130 117.914 -2.784 RESID 33 (K): HA 4.337 4.337 4.265 0.072 RESID 33 (K): C 177.870 177.870 178.253 -0.383 RESID 33 (K): CA 58.050 58.050 58.541 -0.491 RESID 33 (K): CB 34.170 34.170 33.034 1.136 RESID 33 (K): H 7.430 7.430 7.695 -0.265 RESID 34 (E): N 113.870 113.870 115.184 -1.314 RESID 34 (E): HA 4.625 4.625 4.402 0.223 RESID 34 (E): C 177.840 177.840 177.612 0.228 RESID 34 (E): CA 55.170 55.170 56.141 -0.971 RESID 34 (E): CB 32.660 32.660 30.720 1.940 RESID 34 (E): H 8.740 8.740 8.222 0.518 RESID 35 (G): N 108.650 108.650 108.274 0.376 RESID 35 (G): C 173.960 173.960 174.242 -0.282 RESID 35 (G): CA 46.080 46.080 45.336 0.744 RESID 35 (G): H 8.530 8.530 8.190 0.340 RESID 36 (I): N 119.880 119.880 122.602 -2.722 RESID 36 (I): HA 4.445 4.445 4.410 0.035 RESID 36 (I): C 173.590 173.590 174.457 -0.867 RESID 36 (I): CA 57.750 57.750 57.626 0.124 RESID 36 (I): CB 40.580 40.580 39.001 1.579 RESID 36 (I): H 6.150 6.150 7.505 -1.355 RESID 37 (P): HA 4.634 4.634 4.577 0.057 RESID 37 (P): C 176.940 176.940 176.107 0.833 RESID 37 (P): CA 61.660 61.660 61.843 -0.183 RESID 37 (P): CB 31.850 31.850 31.053 0.797 RESID 38 (P): HA 4.117 4.117 4.170 -0.053 RESID 38 (P): C 178.320 178.320 178.615 -0.295 RESID 38 (P): CA 66.260 66.260 65.646 0.614 RESID 38 (P): CB 32.890 32.890 31.792 1.098 RESID 39 (D): N 113.380 113.380 116.799 -3.419 RESID 39 (D): HA 4.430 4.430 4.378 0.052 RESID 39 (D): C 177.090 177.090 177.833 -0.743 RESID 39 (D): CA 55.640 55.640 56.639 -0.999 RESID 39 (D): CB 39.540 39.540 40.333 -0.793 RESID 39 (D): H 8.550 8.550 8.583 -0.033 RESID 40 (Q): N 116.780 116.780 117.132 -0.352 RESID 40 (Q): HA 4.464 4.464 4.100 0.364 RESID 40 (Q): C 175.380 175.380 176.313 -0.933 RESID 40 (Q): CA 55.640 55.640 57.677 -2.037 RESID 40 (Q): CB 30.140 30.140 29.127 1.013 RESID 40 (Q): H 7.820 7.820 7.926 -0.106 RESID 41 (Q): N 117.720 117.720 118.673 -0.953 RESID 41 (Q): HA 4.244 4.244 4.687 -0.443 RESID 41 (Q): C 176.300 176.300 175.358 0.942 RESID 41 (Q): CA 56.470 56.470 55.753 0.717 RESID 41 (Q): CB 31.650 31.650 29.815 1.835 RESID 41 (Q): H 7.480 7.480 7.698 -0.218 RESID 42 (R): N 122.680 122.680 124.005 -1.325 RESID 42 (R): HA 4.500 4.500 4.637 -0.137 RESID 42 (R): C 174.050 174.050 174.452 -0.402 RESID 42 (R): CA 55.050 55.050 54.747 0.303 RESID 42 (R): CB 31.750 31.750 32.283 -0.534 RESID 42 (R): H 8.530 8.530 8.954 -0.424 RESID 43 (L): N 124.040 124.040 125.889 -1.849 RESID 43 (L): C 175.290 175.290 176.277 -0.987 RESID 43 (L): CA 52.980 52.980 53.870 -0.890 RESID 43 (L): CB 45.790 45.790 43.120 2.670 RESID 43 (L): H 8.820 8.820 8.830 -0.010 RESID 44 (I): N 121.920 121.920 122.247 -0.327 RESID 44 (I): HA 4.992 4.992 5.163 -0.171 RESID 44 (I): C 176.060 176.060 174.279 1.781 RESID 44 (I): CA 58.980 58.980 60.226 -1.246 RESID 44 (I): CB 41.420 41.420 41.542 -0.122 RESID 44 (I): H 9.030 9.030 9.120 -0.090 RESID 45 (F): N 125.390 125.390 126.659 -1.269 RESID 45 (F): HA 5.045 5.045 4.986 0.059 RESID 45 (F): C 174.470 174.470 174.410 0.060 RESID 45 (F): CA 57.020 57.020 56.764 0.256 RESID 45 (F): CB 43.760 43.760 43.442 0.318 RESID 45 (F): H 8.830 8.830 9.148 -0.318 RESID 46 (A): N 132.200 132.200 129.257 2.943 RESID 46 (A): HA 3.690 3.690 3.647 0.043 RESID 46 (A): C 177.290 177.290 177.684 -0.394 RESID 46 (A): CA 52.540 52.540 52.342 0.198 RESID 46 (A): CB 16.570 16.570 16.466 0.104 RESID 46 (A): H 8.810 8.810 8.630 0.180 RESID 47 (G): N 102.340 102.340 103.893 -1.553 RESID 47 (G): C 173.810 173.810 174.316 -0.506 RESID 47 (G): CA 45.350 45.350 44.998 0.352 RESID 47 (G): H 8.130 8.130 8.474 -0.344 RESID 48 (K): N 121.570 121.570 121.387 0.183 RESID 48 (K): HA 4.622 4.622 4.577 0.045 RESID 48 (K): C 174.700 174.700 175.402 -0.702 RESID 48 (K): CA 54.550 54.550 54.999 -0.449 RESID 48 (K): CB 34.530 34.530 34.271 0.259 RESID 48 (K): H 7.980 7.980 7.935 0.045 RESID 49 (Q): N 122.410 122.410 124.032 -1.622 RESID 49 (Q): HA 4.560 4.560 4.502 0.058 RESID 49 (Q): C 175.670 175.670 175.949 -0.279 RESID 49 (Q): CA 55.740 55.740 55.987 -0.247 RESID 49 (Q): CB 29.000 29.000 29.334 -0.334 RESID 49 (Q): H 8.600 8.600 8.604 -0.004 RESID 50 (L): N 125.520 125.520 128.567 -3.047 RESID 50 (L): HA 4.090 4.090 4.394 -0.304 RESID 50 (L): C 176.660 176.660 177.016 -0.356 RESID 50 (L): CA 54.240 54.240 54.640 -0.400 RESID 50 (L): CB 41.570 41.570 42.489 -0.919 RESID 50 (L): H 8.530 8.530 8.231 0.299 RESID 51 (E): N 122.940 122.940 121.795 1.145 RESID 51 (E): HA 4.488 4.488 4.602 -0.114 RESID 51 (E): C 175.870 175.870 177.128 -1.258 RESID 51 (E): CA 55.960 55.960 55.556 0.404 RESID 51 (E): CB 31.570 31.570 31.410 0.160 RESID 51 (E): H 8.400 8.400 8.814 -0.414 RESID 52 (D): N 120.030 120.030 124.130 -4.100 RESID 52 (D): HA 4.359 4.359 4.361 -0.002 RESID 52 (D): C 177.330 177.330 177.735 -0.405 RESID 52 (D): CA 56.960 56.960 58.009 -1.049 RESID 52 (D): CB 40.850 40.850 40.707 0.143 RESID 52 (D): H 8.160 8.160 8.862 -0.702 RESID 53 (G): N 106.660 106.660 103.028 3.632 RESID 53 (G): C 174.870 174.870 173.767 1.103 RESID 53 (G): CA 45.170 45.170 44.388 0.782 RESID 53 (G): H 9.390 9.390 8.247 1.143 RESID 54 (R): N 119.050 119.050 121.037 -1.987 RESID 54 (R): HA 4.695 4.695 4.627 0.068 RESID 54 (R): C 175.350 175.350 175.629 -0.279 RESID 54 (R): CA 54.390 54.390 54.557 -0.167 RESID 54 (R): CB 32.650 32.650 32.564 0.086 RESID 54 (R): H 7.460 7.460 7.490 -0.030 RESID 55 (T): N 108.400 108.400 115.516 -7.116 RESID 55 (T): HA 5.240 5.240 4.805 0.435 RESID 55 (T): C 176.560 176.560 175.978 0.582 RESID 55 (T): CA 59.690 59.690 61.276 -1.586 RESID 55 (T): CB 72.260 72.260 70.106 2.154 RESID 55 (T): H 8.730 8.730 8.437 0.293 RESID 56 (L): N 117.920 117.920 123.766 -5.846 RESID 56 (L): HA 4.060 4.060 4.190 -0.130 RESID 56 (L): C 180.810 180.810 178.966 1.844 RESID 56 (L): CA 58.710 58.710 58.249 0.461 RESID 56 (L): CB 40.370 40.370 41.349 -0.979 RESID 56 (L): H 8.140 8.140 8.703 -0.563 RESID 57 (S): N 113.330 113.330 114.794 -1.464 RESID 57 (S): HA 4.370 4.370 4.131 0.239 RESID 57 (S): C 178.310 178.310 176.962 1.348 RESID 57 (S): CA 61.080 61.080 61.298 -0.218 RESID 57 (S): CB 62.530 62.530 62.672 -0.142 RESID 57 (S): H 8.470 8.470 8.342 0.128 RESID 58 (D): N 124.190 124.190 122.778 1.412 RESID 58 (D): HA 4.296 4.296 4.353 -0.057 RESID 58 (D): C 177.400 177.400 177.187 0.213 RESID 58 (D): CA 57.180 57.180 56.249 0.931 RESID 58 (D): CB 40.100 40.100 40.629 -0.529 RESID 58 (D): H 7.930 7.930 7.749 0.181 RESID 59 (Y): N 115.510 115.510 115.973 -0.463 RESID 59 (Y): HA 4.670 4.670 4.479 0.191 RESID 59 (Y): C 174.700 174.700 175.332 -0.632 RESID 59 (Y): CA 58.250 58.250 58.175 0.075 RESID 59 (Y): CB 40.070 40.070 37.938 2.131 RESID 59 (Y): H 7.250 7.250 7.349 -0.099 RESID 60 (N): N 115.900 115.900 116.688 -0.788 RESID 60 (N): HA 4.355 4.355 4.411 -0.056 RESID 60 (N): C 174.340 174.340 175.051 -0.711 RESID 60 (N): CA 54.120 54.120 54.311 -0.191 RESID 60 (N): CB 37.410 37.410 37.209 0.201 RESID 60 (N): H 8.150 8.150 8.082 0.068 RESID 61 (I): N 118.600 118.600 119.273 -0.673 RESID 61 (I): HA 3.393 3.393 3.821 -0.428 RESID 61 (I): C 174.610 174.610 175.623 -1.013 RESID 61 (I): CA 62.420 62.420 62.233 0.187 RESID 61 (I): CB 36.740 36.740 37.778 -1.038 RESID 61 (I): H 7.250 7.250 7.923 -0.673 RESID 62 (Q): N 124.740 124.740 125.382 -0.642 RESID 62 (Q): HA 4.506 4.506 4.659 -0.153 RESID 62 (Q): C 175.970 175.970 176.221 -0.251 RESID 62 (Q): CA 53.660 53.660 53.158 0.502 RESID 62 (Q): CB 31.650 31.650 30.518 1.132 RESID 62 (Q): H 7.610 7.610 8.322 -0.712 RESID 63 (K): N 120.300 120.300 122.555 -2.255 RESID 63 (K): HA 4.001 4.001 4.036 -0.035 RESID 63 (K): C 175.810 175.810 176.970 -1.160 RESID 63 (K): CA 57.790 57.790 58.018 -0.228 RESID 63 (K): CB 32.650 32.650 32.334 0.316 RESID 63 (K): H 8.490 8.490 8.731 -0.241 RESID 64 (E): N 113.950 113.950 121.298 -7.348 RESID 64 (E): HA 3.465 3.465 3.661 -0.196 RESID 64 (E): C 175.250 175.250 176.004 -0.754 RESID 64 (E): CA 57.890 57.890 57.977 -0.087 RESID 64 (E): CB 25.900 25.900 28.899 -2.999 RESID 64 (E): H 9.280 9.280 8.903 0.377 RESID 65 (S): N 114.730 114.730 115.474 -0.744 RESID 65 (S): HA 4.640 4.640 4.476 0.164 RESID 65 (S): C 172.160 172.160 174.309 -2.149 RESID 65 (S): CA 60.890 60.890 60.423 0.466 RESID 65 (S): CB 64.910 64.910 63.886 1.024 RESID 65 (S): H 7.670 7.670 7.815 -0.145 RESID 66 (T): N 117.110 117.110 119.655 -2.545 RESID 66 (T): HA 5.270 5.270 4.954 0.316 RESID 66 (T): C 173.950 173.950 174.188 -0.238 RESID 66 (T): CA 62.340 62.340 62.248 0.092 RESID 66 (T): CB 70.080 70.080 69.906 0.174 RESID 66 (T): H 8.730 8.730 8.405 0.325 RESID 67 (L): N 127.110 127.110 126.123 0.987 RESID 67 (L): HA 5.060 5.060 4.817 0.243 RESID 67 (L): C 175.770 175.770 175.161 0.609 RESID 67 (L): CA 53.900 53.900 53.672 0.228 RESID 67 (L): CB 44.260 44.260 44.498 -0.238 RESID 67 (L): H 9.410 9.410 9.038 0.372 RESID 68 (H): N 118.380 118.380 121.859 -3.479 RESID 68 (H): HA 5.240 5.240 5.439 -0.199 RESID 68 (H): C 173.150 173.150 173.692 -0.542 RESID 68 (H): CA 55.000 55.000 54.158 0.842 RESID 68 (H): CB 30.530 30.530 32.284 -1.754 RESID 68 (H): H 9.230 9.230 9.005 0.225 RESID 69 (L): N 124.460 124.460 130.565 -6.105 RESID 69 (L): HA 5.190 5.190 4.741 0.449 RESID 69 (L): C 175.270 175.270 173.973 1.297 RESID 69 (L): CA 53.890 53.890 53.522 0.368 RESID 69 (L): CB 44.380 44.380 43.811 0.569 RESID 69 (L): H 8.340 8.340 8.628 -0.288 RESID 70 (V): N 126.940 126.940 127.341 -0.401 RESID 70 (V): HA 4.350 4.350 4.386 -0.036 RESID 70 (V): C 174.000 174.000 174.586 -0.586 RESID 70 (V): CA 60.800 60.800 60.605 0.195 RESID 70 (V): CB 34.910 34.910 34.440 0.470 RESID 70 (V): H 9.200 9.200 9.105 0.095 RESID 71 (L): N 123.130 123.130 124.658 -1.528 RESID 71 (L): HA 5.060 5.060 4.939 0.121 RESID 71 (L): C 177.830 177.830 176.933 0.897 RESID 71 (L): CA 53.940 53.940 53.466 0.474 RESID 71 (L): CB 42.850 42.850 43.567 -0.717 RESID 71 (L): H 8.120 8.120 8.484 -0.364 RESID 72 (R): N 123.490 123.490 121.047 2.443 RESID 72 (R): HA 4.301 4.301 4.356 -0.055 RESID 72 (R): C 175.350 175.350 175.964 -0.614 RESID 72 (R): CA 55.610 55.610 55.949 -0.339 RESID 72 (R): CB 31.350 31.350 30.852 0.498 RESID 72 (R): H 8.580 8.580 8.103 0.477 N HA C CA CB H RESID 3 (I): -0.628 -0.227 -1.183 -0.142 0.031 -0.479 RESID 4 (F): -1.375 0.085 -0.121 -0.578 -0.150 -0.365 RESID 5 (V): -0.720 -0.096 0.264 -0.602 0.051 -0.053 RESID 6 (K): -1.317 -0.048 0.494 0.221 -0.986 -0.575 RESID 7 (T): -3.454 0.358 0.593 -1.239 0.621 -0.241 RESID 8 (L): -1.417 0.004 1.023 0.483 -0.208 0.637 RESID 9 (T): -4.455 0.095 0.332 -0.714 0.013 -0.203 RESID 10 (G): -2.299 ----- 0.379 0.535 ----- -0.155 RESID 11 (K): -0.112 -0.038 0.418 -0.106 -0.162 -0.862 RESID 12 (T): -0.957 0.358 -0.083 0.317 0.525 0.300 RESID 13 (I): 5.103 -0.178 0.529 0.554 0.079 0.507 RESID 14 (T): -0.445 -0.160 0.004 -0.230 0.106 0.029 RESID 15 (L): -1.941 -0.030 -1.019 -0.517 2.035 -0.004 RESID 16 (E): 0.414 -0.366 -0.466 -0.473 -1.284 -0.364 RESID 17 (V): -2.068 -0.153 -0.700 -0.886 1.405 0.148 RESID 18 (E): -1.999 0.234 0.749 0.096 0.718 -0.224 RESID 19 (P): ----- -0.116 -2.481 -0.316 0.084 ----- RESID 20 (S): -7.135 0.062 0.451 -1.504 0.501 -1.334 RESID 21 (D): 1.258 -0.101 0.418 1.163 -0.931 0.412 RESID 22 (T): -3.098 -0.060 0.756 -0.233 -0.353 -1.017 RESID 23 (I): -0.493 -0.196 1.371 -0.052 -1.987 0.120 RESID 24 (E): -1.088 0.054 0.203 -0.249 -1.127 1.239 RESID 25 (N): 2.866 0.081 0.159 0.219 0.054 0.214 RESID 26 (V): 0.226 -0.117 0.410 0.895 -0.793 0.134 RESID 27 (K): -1.372 0.343 1.507 -0.440 1.356 0.308 RESID 28 (A): 2.819 0.010 1.199 0.544 -0.619 -0.251 RESID 29 (K): 0.627 0.162 1.254 0.364 1.023 0.380 RESID 30 (I): 0.017 -0.117 0.819 0.907 -0.931 0.481 RESID 31 (Q): 2.253 -0.248 0.674 0.713 -0.845 0.221 RESID 32 (D): 0.335 -0.040 -1.072 0.353 -0.323 -0.363 RESID 33 (K): -2.784 0.072 -0.383 -0.491 1.136 -0.265 RESID 34 (E): -1.314 0.223 0.228 -0.971 1.940 0.518 RESID 35 (G): 0.376 ----- -0.282 0.744 ----- 0.340 RESID 36 (I): -2.722 0.035 -0.867 0.124 1.579 -1.355 RESID 37 (P): ----- 0.057 0.833 -0.183 0.797 ----- RESID 38 (P): ----- -0.053 -0.295 0.614 1.098 ----- RESID 39 (D): -3.419 0.052 -0.743 -0.999 -0.793 -0.033 RESID 40 (Q): -0.352 0.364 -0.933 -2.037 1.013 -0.106 RESID 41 (Q): -0.953 -0.443 0.942 0.717 1.835 -0.218 RESID 42 (R): -1.325 -0.137 -0.402 0.303 -0.534 -0.424 RESID 43 (L): -1.849 ----- -0.987 -0.890 2.670 -0.010 RESID 44 (I): -0.327 -0.171 1.781 -1.246 -0.122 -0.090 RESID 45 (F): -1.269 0.059 0.060 0.256 0.318 -0.318 RESID 46 (A): 2.943 0.043 -0.394 0.198 0.104 0.180 RESID 47 (G): -1.553 ----- -0.506 0.352 ----- -0.344 RESID 48 (K): 0.183 0.045 -0.702 -0.449 0.259 0.045 RESID 49 (Q): -1.622 0.058 -0.279 -0.247 -0.334 -0.004 RESID 50 (L): -3.047 -0.304 -0.356 -0.400 -0.919 0.299 RESID 51 (E): 1.145 -0.114 -1.258 0.404 0.160 -0.414 RESID 52 (D): -4.100 -0.002 -0.405 -1.049 0.143 -0.702 RESID 53 (G): 3.632 ----- 1.103 0.782 ----- 1.143 RESID 54 (R): -1.987 0.068 -0.279 -0.167 0.086 -0.030 RESID 55 (T): -7.116 0.435 0.582 -1.586 2.154 0.293 RESID 56 (L): -5.846 -0.130 1.844 0.461 -0.979 -0.563 RESID 57 (S): -1.464 0.239 1.348 -0.218 -0.142 0.128 RESID 58 (D): 1.412 -0.057 0.213 0.931 -0.529 0.181 RESID 59 (Y): -0.463 0.191 -0.632 0.075 2.131 -0.099 RESID 60 (N): -0.788 -0.056 -0.711 -0.191 0.201 0.068 RESID 61 (I): -0.673 -0.428 -1.013 0.187 -1.038 -0.673 RESID 62 (Q): -0.642 -0.153 -0.251 0.502 1.132 -0.712 RESID 63 (K): -2.255 -0.035 -1.160 -0.228 0.316 -0.241 RESID 64 (E): -7.348 -0.196 -0.754 -0.087 -2.999 0.377 RESID 65 (S): -0.744 0.164 -2.149 0.466 1.024 -0.145 RESID 66 (T): -2.545 0.316 -0.238 0.092 0.174 0.325 RESID 67 (L): 0.987 0.243 0.609 0.228 -0.238 0.372 RESID 68 (H): -3.479 -0.199 -0.542 0.842 -1.754 0.225 RESID 69 (L): -6.105 0.449 1.297 0.368 0.569 -0.288 RESID 70 (V): -0.401 -0.036 -0.586 0.195 0.470 0.095 RESID 71 (L): -1.528 0.121 0.897 0.474 -0.717 -0.364 RESID 72 (R): 2.443 -0.055 -0.614 -0.339 0.498 0.477 DATA CS_STAT_INFO N RMS: 2.677 ppm Count: 68 Average Difference: 1.100 +/- 2.458 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 74 Average Difference: -0.032 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 71 Average Difference: -0.017 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 0.653 ppm Count: 71 Average Difference: 0.043 +/- 0.656 ppm DATA CS_STAT_INFO CB RMS: 1.041 ppm Count: 67 Average Difference: -0.130 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 68 Average Difference: 0.046 +/- 0.477 ppm ############################################################################ For conformer 279: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.954 3.266 RESID 2 (Q): HA 5.249 5.249 5.503 -0.254 RESID 2 (Q): C 175.920 175.920 175.782 0.138 RESID 2 (Q): CA 55.080 55.080 54.494 0.586 RESID 2 (Q): CB 30.760 30.760 30.417 0.343 RESID 2 (Q): H 8.900 8.900 8.360 0.540 RESID 3 (I): N 115.340 115.340 116.623 -1.283 RESID 3 (I): HA 4.213 4.213 4.356 -0.143 RESID 3 (I): C 172.450 172.450 173.843 -1.393 RESID 3 (I): CA 59.570 59.570 58.696 0.874 RESID 3 (I): CB 42.210 42.210 41.359 0.851 RESID 3 (I): H 8.320 8.320 8.025 0.295 RESID 4 (F): N 118.110 118.110 118.687 -0.577 RESID 4 (F): HA 5.630 5.630 5.300 0.330 RESID 4 (F): C 175.320 175.320 175.073 0.247 RESID 4 (F): CA 55.210 55.210 55.395 -0.185 RESID 4 (F): CB 41.480 41.480 41.615 -0.135 RESID 4 (F): H 8.610 8.610 8.099 0.511 RESID 5 (V): N 121.000 121.000 122.270 -1.270 RESID 5 (V): HA 4.725 4.725 4.776 -0.051 RESID 5 (V): C 174.870 174.870 174.541 0.329 RESID 5 (V): CA 60.620 60.620 61.183 -0.563 RESID 5 (V): CB 34.230 34.230 33.989 0.241 RESID 5 (V): H 9.300 9.300 9.348 -0.048 RESID 6 (K): N 127.520 127.520 128.873 -1.353 RESID 6 (K): HA 5.367 5.367 5.180 0.187 RESID 6 (K): C 177.140 177.140 175.958 1.182 RESID 6 (K): CA 54.520 54.520 54.084 0.436 RESID 6 (K): CB 35.050 35.050 36.048 -0.998 RESID 6 (K): H 8.820 8.820 9.102 -0.282 RESID 7 (T): N 115.400 115.400 116.698 -1.298 RESID 7 (T): HA 4.970 4.970 4.932 0.038 RESID 7 (T): C 176.910 176.910 176.445 0.465 RESID 7 (T): CA 60.470 60.470 60.241 0.229 RESID 7 (T): CB 70.630 70.630 70.906 -0.276 RESID 7 (T): H 8.730 8.730 8.583 0.147 RESID 8 (L): N 121.330 121.330 123.726 -2.396 RESID 8 (L): HA 4.310 4.310 4.395 -0.085 RESID 8 (L): C 178.800 178.800 177.589 1.211 RESID 8 (L): CA 57.580 57.580 57.915 -0.335 RESID 8 (L): CB 41.970 41.970 42.110 -0.140 RESID 8 (L): H 9.100 9.100 8.928 0.172 RESID 9 (T): N 105.590 105.590 109.593 -4.003 RESID 9 (T): HA 4.428 4.428 4.388 0.040 RESID 9 (T): C 175.520 175.520 175.363 0.157 RESID 9 (T): CA 61.400 61.400 61.574 -0.174 RESID 9 (T): CB 69.140 69.140 69.104 0.036 RESID 9 (T): H 7.630 7.630 7.632 -0.002 RESID 10 (G): N 108.890 108.890 110.346 -1.456 RESID 10 (G): C 174.070 174.070 173.585 0.485 RESID 10 (G): CA 45.460 45.460 45.013 0.447 RESID 10 (G): H 7.810 7.810 8.152 -0.342 RESID 11 (K): N 121.600 121.600 122.528 -0.928 RESID 11 (K): HA 4.361 4.361 4.389 -0.028 RESID 11 (K): C 175.940 175.940 176.065 -0.125 RESID 11 (K): CA 56.280 56.280 55.919 0.361 RESID 11 (K): CB 33.200 33.200 32.983 0.217 RESID 11 (K): H 7.280 7.280 7.945 -0.665 RESID 12 (T): N 120.440 120.440 123.201 -2.761 RESID 12 (T): HA 5.046 5.046 4.847 0.199 RESID 12 (T): C 174.320 174.320 174.885 -0.565 RESID 12 (T): CA 62.390 62.390 62.749 -0.359 RESID 12 (T): CB 69.910 69.910 69.379 0.531 RESID 12 (T): H 8.650 8.650 8.368 0.282 RESID 13 (I): N 127.110 127.110 121.966 5.144 RESID 13 (I): HA 4.544 4.544 4.736 -0.192 RESID 13 (I): C 175.220 175.220 174.111 1.109 RESID 13 (I): CA 59.980 59.980 59.491 0.489 RESID 13 (I): CB 40.950 40.950 40.680 0.270 RESID 13 (I): H 9.450 9.450 8.912 0.538 RESID 14 (T): N 121.520 121.520 122.119 -0.599 RESID 14 (T): HA 4.964 4.964 5.240 -0.276 RESID 14 (T): C 173.790 173.790 174.248 -0.458 RESID 14 (T): CA 61.940 61.940 62.181 -0.241 RESID 14 (T): CB 69.650 69.650 69.800 -0.150 RESID 14 (T): H 8.710 8.710 8.449 0.261 RESID 15 (L): N 124.800 124.800 125.887 -1.087 RESID 15 (L): HA 4.780 4.780 4.719 0.061 RESID 15 (L): C 174.670 174.670 175.676 -1.006 RESID 15 (L): CA 52.830 52.830 53.990 -1.160 RESID 15 (L): CB 47.070 47.070 43.921 3.149 RESID 15 (L): H 8.710 8.710 8.251 0.459 RESID 16 (E): N 122.160 122.160 121.849 0.311 RESID 16 (E): HA 4.917 4.917 5.349 -0.432 RESID 16 (E): C 175.860 175.860 176.154 -0.294 RESID 16 (E): CA 54.820 54.820 55.503 -0.683 RESID 16 (E): CB 29.450 29.450 31.069 -1.619 RESID 16 (E): H 8.140 8.140 8.667 -0.527 RESID 17 (V): N 117.210 117.210 119.377 -2.167 RESID 17 (V): HA 4.714 4.714 4.939 -0.225 RESID 17 (V): C 174.160 174.160 175.103 -0.943 RESID 17 (V): CA 58.430 58.430 58.872 -0.442 RESID 17 (V): CB 36.400 36.400 35.647 0.753 RESID 17 (V): H 8.900 8.900 8.784 0.116 RESID 18 (E): N 118.990 118.990 122.265 -3.275 RESID 18 (E): HA 5.079 5.079 4.672 0.407 RESID 18 (E): C 176.160 176.160 175.287 0.873 RESID 18 (E): CA 52.720 52.720 53.351 -0.631 RESID 18 (E): CB 30.310 30.310 29.773 0.537 RESID 18 (E): H 8.640 8.640 8.970 -0.330 RESID 19 (P): HA 4.141 4.141 4.224 -0.083 RESID 19 (P): C 175.310 175.310 177.949 -2.639 RESID 19 (P): CA 65.470 65.470 65.436 0.034 RESID 19 (P): CB 31.950 31.950 31.715 0.235 RESID 20 (S): N 103.400 103.400 109.381 -5.981 RESID 20 (S): HA 4.370 4.370 4.221 0.149 RESID 20 (S): C 174.660 174.660 174.676 -0.016 RESID 20 (S): CA 57.400 57.400 59.280 -1.880 RESID 20 (S): CB 63.370 63.370 62.508 0.862 RESID 20 (S): H 7.040 7.040 8.158 -1.118 RESID 21 (D): N 123.480 123.480 123.905 -0.425 RESID 21 (D): HA 4.695 4.695 4.628 0.067 RESID 21 (D): C 176.360 176.360 176.421 -0.061 RESID 21 (D): CA 55.700 55.700 54.877 0.823 RESID 21 (D): CB 40.800 40.800 41.540 -0.740 RESID 21 (D): H 8.030 8.030 7.672 0.358 RESID 22 (T): N 108.800 108.800 112.742 -3.942 RESID 22 (T): HA 4.920 4.920 4.884 0.036 RESID 22 (T): C 176.750 176.750 176.453 0.297 RESID 22 (T): CA 59.690 59.690 61.771 -2.081 RESID 22 (T): CB 71.200 71.200 70.805 0.395 RESID 22 (T): H 7.900 7.900 8.220 -0.320 RESID 23 (I): N 121.190 121.190 121.604 -0.414 RESID 23 (I): HA 3.657 3.657 3.908 -0.251 RESID 23 (I): C 179.040 179.040 177.840 1.200 RESID 23 (I): CA 62.260 62.260 61.359 0.901 RESID 23 (I): CB 34.350 34.350 35.803 -1.453 RESID 23 (I): H 8.560 8.560 8.859 -0.299 RESID 24 (E): N 120.830 120.830 121.875 -1.045 RESID 24 (E): HA 3.917 3.917 3.897 0.020 RESID 24 (E): C 178.640 178.640 178.409 0.231 RESID 24 (E): CA 60.220 60.220 60.140 0.080 RESID 24 (E): CB 28.280 28.280 29.600 -1.320 RESID 24 (E): H 9.760 9.760 8.418 1.343 RESID 25 (N): N 120.570 120.570 118.526 2.044 RESID 25 (N): HA 4.525 4.525 4.476 0.049 RESID 25 (N): C 178.380 178.380 177.716 0.664 RESID 25 (N): CA 56.060 56.060 56.363 -0.303 RESID 25 (N): CB 38.450 38.450 38.826 -0.376 RESID 25 (N): H 7.920 7.920 7.958 -0.038 RESID 26 (V): N 121.710 121.710 120.462 1.248 RESID 26 (V): HA 3.397 3.397 3.598 -0.201 RESID 26 (V): C 177.950 177.950 177.823 0.127 RESID 26 (V): CA 67.660 67.660 66.913 0.747 RESID 26 (V): CB 30.840 30.840 31.574 -0.734 RESID 26 (V): H 8.070 8.070 8.348 -0.278 RESID 27 (K): N 118.860 118.860 120.097 -1.237 RESID 27 (K): HA 4.580 4.580 4.165 0.415 RESID 27 (K): C 180.550 180.550 179.176 1.374 RESID 27 (K): CA 59.250 59.250 59.732 -0.482 RESID 27 (K): CB 33.730 33.730 32.244 1.486 RESID 27 (K): H 8.560 8.560 8.367 0.193 RESID 28 (A): N 123.440 123.440 121.188 2.252 RESID 28 (A): HA 4.160 4.160 4.148 0.012 RESID 28 (A): C 180.300 180.300 179.326 0.974 RESID 28 (A): CA 55.370 55.370 54.724 0.646 RESID 28 (A): CB 17.710 17.710 18.433 -0.723 RESID 28 (A): H 8.060 8.060 8.009 0.051 RESID 29 (K): N 119.940 119.940 119.283 0.657 RESID 29 (K): HA 4.207 4.207 4.054 0.153 RESID 29 (K): C 180.320 180.320 179.042 1.278 RESID 29 (K): CA 59.650 59.650 59.232 0.418 RESID 29 (K): CB 33.290 33.290 32.410 0.880 RESID 29 (K): H 7.850 7.850 8.070 -0.220 RESID 30 (I): N 121.080 121.080 120.537 0.543 RESID 30 (I): HA 3.507 3.507 3.674 -0.167 RESID 30 (I): C 178.310 178.310 177.137 1.173 RESID 30 (I): CA 66.150 66.150 64.927 1.224 RESID 30 (I): CB 36.800 36.800 37.788 -0.987 RESID 30 (I): H 8.280 8.280 7.968 0.312 RESID 31 (Q): N 123.490 123.490 121.160 2.330 RESID 31 (Q): HA 3.829 3.829 3.912 -0.083 RESID 31 (Q): C 178.890 178.890 178.240 0.650 RESID 31 (Q): CA 60.000 60.000 59.341 0.659 RESID 31 (Q): CB 27.720 27.720 28.448 -0.728 RESID 31 (Q): H 8.580 8.580 7.860 0.720 RESID 32 (D): N 119.360 119.360 118.532 0.828 RESID 32 (D): HA 4.354 4.354 4.406 -0.052 RESID 32 (D): C 177.250 177.250 177.724 -0.474 RESID 32 (D): CA 57.190 57.190 56.651 0.539 RESID 32 (D): CB 40.580 40.580 40.679 -0.099 RESID 32 (D): H 8.010 8.010 7.809 0.201 RESID 33 (K): N 115.130 115.130 118.752 -3.622 RESID 33 (K): HA 4.337 4.337 4.181 0.156 RESID 33 (K): C 177.870 177.870 178.335 -0.465 RESID 33 (K): CA 58.050 58.050 58.466 -0.416 RESID 33 (K): CB 34.170 34.170 32.961 1.209 RESID 33 (K): H 7.430 7.430 7.616 -0.186 RESID 34 (E): N 113.870 113.870 114.572 -0.702 RESID 34 (E): HA 4.625 4.625 4.469 0.156 RESID 34 (E): C 177.840 177.840 177.454 0.386 RESID 34 (E): CA 55.170 55.170 55.739 -0.569 RESID 34 (E): CB 32.660 32.660 31.337 1.323 RESID 34 (E): H 8.740 8.740 8.038 0.702 RESID 35 (G): N 108.650 108.650 109.911 -1.261 RESID 35 (G): C 173.960 173.960 174.304 -0.344 RESID 35 (G): CA 46.080 46.080 45.877 0.203 RESID 35 (G): H 8.530 8.530 8.373 0.157 RESID 36 (I): N 119.880 119.880 116.974 2.906 RESID 36 (I): HA 4.445 4.445 4.555 -0.110 RESID 36 (I): C 173.590 173.590 174.127 -0.537 RESID 36 (I): CA 57.750 57.750 57.528 0.222 RESID 36 (I): CB 40.580 40.580 38.650 1.930 RESID 36 (I): H 6.150 6.150 7.471 -1.321 RESID 37 (P): HA 4.634 4.634 4.637 -0.003 RESID 37 (P): C 176.940 176.940 176.006 0.934 RESID 37 (P): CA 61.660 61.660 61.489 0.171 RESID 37 (P): CB 31.850 31.850 30.874 0.976 RESID 38 (P): HA 4.117 4.117 4.166 -0.049 RESID 38 (P): C 178.320 178.320 178.559 -0.239 RESID 38 (P): CA 66.260 66.260 65.808 0.452 RESID 38 (P): CB 32.890 32.890 31.905 0.985 RESID 39 (D): N 113.380 113.380 115.797 -2.417 RESID 39 (D): HA 4.430 4.430 4.364 0.066 RESID 39 (D): C 177.090 177.090 177.824 -0.734 RESID 39 (D): CA 55.640 55.640 56.879 -1.239 RESID 39 (D): CB 39.540 39.540 40.407 -0.867 RESID 39 (D): H 8.550 8.550 8.678 -0.128 RESID 40 (Q): N 116.780 116.780 115.982 0.798 RESID 40 (Q): HA 4.464 4.464 4.461 0.003 RESID 40 (Q): C 175.380 175.380 175.579 -0.199 RESID 40 (Q): CA 55.640 55.640 54.956 0.684 RESID 40 (Q): CB 30.140 30.140 28.850 1.290 RESID 40 (Q): H 7.820 7.820 7.977 -0.157 RESID 41 (Q): N 117.720 117.720 119.878 -2.158 RESID 41 (Q): HA 4.244 4.244 4.439 -0.195 RESID 41 (Q): C 176.300 176.300 175.765 0.535 RESID 41 (Q): CA 56.470 56.470 56.106 0.364 RESID 41 (Q): CB 31.650 31.650 29.417 2.233 RESID 41 (Q): H 7.480 7.480 7.357 0.123 RESID 42 (R): N 122.680 122.680 126.500 -3.820 RESID 42 (R): HA 4.500 4.500 4.614 -0.114 RESID 42 (R): C 174.050 174.050 173.888 0.162 RESID 42 (R): CA 55.050 55.050 54.663 0.387 RESID 42 (R): CB 31.750 31.750 32.000 -0.250 RESID 42 (R): H 8.530 8.530 8.869 -0.339 RESID 43 (L): N 124.040 124.040 128.353 -4.313 RESID 43 (L): C 175.290 175.290 175.477 -0.187 RESID 43 (L): CA 52.980 52.980 54.242 -1.262 RESID 43 (L): CB 45.790 45.790 43.864 1.926 RESID 43 (L): H 8.820 8.820 8.808 0.012 RESID 44 (I): N 121.920 121.920 124.058 -2.138 RESID 44 (I): HA 4.992 4.992 5.241 -0.249 RESID 44 (I): C 176.060 176.060 174.742 1.318 RESID 44 (I): CA 58.980 58.980 58.374 0.606 RESID 44 (I): CB 41.420 41.420 39.191 2.229 RESID 44 (I): H 9.030 9.030 9.120 -0.090 RESID 45 (F): N 125.390 125.390 127.583 -2.193 RESID 45 (F): HA 5.045 5.045 4.935 0.110 RESID 45 (F): C 174.470 174.470 174.355 0.115 RESID 45 (F): CA 57.020 57.020 56.058 0.962 RESID 45 (F): CB 43.760 43.760 42.989 0.771 RESID 45 (F): H 8.830 8.830 8.776 0.054 RESID 46 (A): N 132.200 132.200 128.838 3.362 RESID 46 (A): HA 3.690 3.690 3.590 0.100 RESID 46 (A): C 177.290 177.290 177.616 -0.326 RESID 46 (A): CA 52.540 52.540 52.486 0.054 RESID 46 (A): CB 16.570 16.570 16.247 0.324 RESID 46 (A): H 8.810 8.810 8.921 -0.111 RESID 47 (G): N 102.340 102.340 104.124 -1.784 RESID 47 (G): C 173.810 173.810 174.327 -0.517 RESID 47 (G): CA 45.350 45.350 44.855 0.495 RESID 47 (G): H 8.130 8.130 8.425 -0.295 RESID 48 (K): N 121.570 121.570 121.358 0.212 RESID 48 (K): HA 4.622 4.622 4.575 0.047 RESID 48 (K): C 174.700 174.700 175.181 -0.481 RESID 48 (K): CA 54.550 54.550 54.925 -0.375 RESID 48 (K): CB 34.530 34.530 34.708 -0.178 RESID 48 (K): H 7.980 7.980 7.831 0.149 RESID 49 (Q): N 122.410 122.410 123.425 -1.015 RESID 49 (Q): HA 4.560 4.560 4.530 0.030 RESID 49 (Q): C 175.670 175.670 175.903 -0.233 RESID 49 (Q): CA 55.740 55.740 56.057 -0.317 RESID 49 (Q): CB 29.000 29.000 29.243 -0.243 RESID 49 (Q): H 8.600 8.600 8.542 0.058 RESID 50 (L): N 125.520 125.520 129.378 -3.858 RESID 50 (L): HA 4.090 4.090 4.239 -0.149 RESID 50 (L): C 176.660 176.660 176.228 0.432 RESID 50 (L): CA 54.240 54.240 54.527 -0.287 RESID 50 (L): CB 41.570 41.570 42.303 -0.733 RESID 50 (L): H 8.530 8.530 8.959 -0.429 RESID 51 (E): N 122.940 122.940 120.044 2.896 RESID 51 (E): HA 4.488 4.488 4.683 -0.195 RESID 51 (E): C 175.870 175.870 176.719 -0.849 RESID 51 (E): CA 55.960 55.960 54.736 1.224 RESID 51 (E): CB 31.570 31.570 33.462 -1.892 RESID 51 (E): H 8.400 8.400 8.196 0.204 RESID 52 (D): N 120.030 120.030 123.938 -3.908 RESID 52 (D): HA 4.359 4.359 4.348 0.011 RESID 52 (D): C 177.330 177.330 177.524 -0.194 RESID 52 (D): CA 56.960 56.960 57.515 -0.555 RESID 52 (D): CB 40.850 40.850 40.884 -0.034 RESID 52 (D): H 8.160 8.160 8.861 -0.701 RESID 53 (G): N 106.660 106.660 105.743 0.917 RESID 53 (G): C 174.870 174.870 173.712 1.158 RESID 53 (G): CA 45.170 45.170 45.182 -0.012 RESID 53 (G): H 9.390 9.390 8.550 0.840 RESID 54 (R): N 119.050 119.050 119.195 -0.145 RESID 54 (R): HA 4.695 4.695 4.602 0.093 RESID 54 (R): C 175.350 175.350 175.449 -0.099 RESID 54 (R): CA 54.390 54.390 52.913 1.477 RESID 54 (R): CB 32.650 32.650 32.728 -0.078 RESID 54 (R): H 7.460 7.460 7.518 -0.058 RESID 55 (T): N 108.400 108.400 111.933 -3.533 RESID 55 (T): HA 5.240 5.240 5.060 0.180 RESID 55 (T): C 176.560 176.560 176.607 -0.047 RESID 55 (T): CA 59.690 59.690 60.261 -0.571 RESID 55 (T): CB 72.260 72.260 70.485 1.775 RESID 55 (T): H 8.730 8.730 8.779 -0.049 RESID 56 (L): N 117.920 117.920 120.760 -2.840 RESID 56 (L): HA 4.060 4.060 3.998 0.062 RESID 56 (L): C 180.810 180.810 178.864 1.946 RESID 56 (L): CA 58.710 58.710 58.856 -0.146 RESID 56 (L): CB 40.370 40.370 41.273 -0.903 RESID 56 (L): H 8.140 8.140 8.802 -0.662 RESID 57 (S): N 113.330 113.330 114.328 -0.998 RESID 57 (S): HA 4.370 4.370 4.272 0.098 RESID 57 (S): C 178.310 178.310 176.934 1.376 RESID 57 (S): CA 61.080 61.080 61.669 -0.589 RESID 57 (S): CB 62.530 62.530 62.519 0.011 RESID 57 (S): H 8.470 8.470 8.026 0.444 RESID 58 (D): N 124.190 124.190 122.545 1.645 RESID 58 (D): HA 4.296 4.296 4.325 -0.029 RESID 58 (D): C 177.400 177.400 177.253 0.147 RESID 58 (D): CA 57.180 57.180 56.999 0.181 RESID 58 (D): CB 40.100 40.100 40.627 -0.527 RESID 58 (D): H 7.930 7.930 7.854 0.076 RESID 59 (Y): N 115.510 115.510 115.606 -0.096 RESID 59 (Y): HA 4.670 4.670 4.666 0.004 RESID 59 (Y): C 174.700 174.700 174.820 -0.120 RESID 59 (Y): CA 58.250 58.250 57.172 1.078 RESID 59 (Y): CB 40.070 40.070 38.148 1.922 RESID 59 (Y): H 7.250 7.250 7.430 -0.180 RESID 60 (N): N 115.900 115.900 116.621 -0.721 RESID 60 (N): HA 4.355 4.355 4.436 -0.081 RESID 60 (N): C 174.340 174.340 174.729 -0.389 RESID 60 (N): CA 54.120 54.120 54.058 0.062 RESID 60 (N): CB 37.410 37.410 37.664 -0.254 RESID 60 (N): H 8.150 8.150 7.826 0.324 RESID 61 (I): N 118.600 118.600 119.287 -0.687 RESID 61 (I): HA 3.393 3.393 3.834 -0.441 RESID 61 (I): C 174.610 174.610 175.607 -0.997 RESID 61 (I): CA 62.420 62.420 61.132 1.288 RESID 61 (I): CB 36.740 36.740 36.815 -0.075 RESID 61 (I): H 7.250 7.250 7.929 -0.679 RESID 62 (Q): N 124.740 124.740 124.974 -0.234 RESID 62 (Q): HA 4.506 4.506 4.659 -0.153 RESID 62 (Q): C 175.970 175.970 175.724 0.246 RESID 62 (Q): CA 53.660 53.660 53.930 -0.270 RESID 62 (Q): CB 31.650 31.650 31.597 0.053 RESID 62 (Q): H 7.610 7.610 7.954 -0.344 RESID 63 (K): N 120.300 120.300 121.169 -0.869 RESID 63 (K): HA 4.001 4.001 3.762 0.239 RESID 63 (K): C 175.810 175.810 177.416 -1.606 RESID 63 (K): CA 57.790 57.790 58.624 -0.834 RESID 63 (K): CB 32.650 32.650 32.412 0.238 RESID 63 (K): H 8.490 8.490 8.526 -0.036 RESID 64 (E): N 113.950 113.950 121.015 -7.065 RESID 64 (E): HA 3.465 3.465 3.718 -0.253 RESID 64 (E): C 175.250 175.250 175.960 -0.710 RESID 64 (E): CA 57.890 57.890 57.956 -0.066 RESID 64 (E): CB 25.900 25.900 29.074 -3.174 RESID 64 (E): H 9.280 9.280 9.031 0.249 RESID 65 (S): N 114.730 114.730 115.610 -0.880 RESID 65 (S): HA 4.640 4.640 4.453 0.187 RESID 65 (S): C 172.160 172.160 173.754 -1.594 RESID 65 (S): CA 60.890 60.890 60.912 -0.022 RESID 65 (S): CB 64.910 64.910 63.868 1.042 RESID 65 (S): H 7.670 7.670 7.627 0.043 RESID 66 (T): N 117.110 117.110 118.436 -1.326 RESID 66 (T): HA 5.270 5.270 5.121 0.149 RESID 66 (T): C 173.950 173.950 173.777 0.173 RESID 66 (T): CA 62.340 62.340 61.743 0.597 RESID 66 (T): CB 70.080 70.080 70.097 -0.017 RESID 66 (T): H 8.730 8.730 8.229 0.501 RESID 67 (L): N 127.110 127.110 127.229 -0.119 RESID 67 (L): HA 5.060 5.060 4.922 0.138 RESID 67 (L): C 175.770 175.770 175.041 0.729 RESID 67 (L): CA 53.900 53.900 54.186 -0.286 RESID 67 (L): CB 44.260 44.260 44.448 -0.188 RESID 67 (L): H 9.410 9.410 9.130 0.280 RESID 68 (H): N 118.380 118.380 122.187 -3.807 RESID 68 (H): HA 5.240 5.240 5.312 -0.072 RESID 68 (H): C 173.150 173.150 173.190 -0.040 RESID 68 (H): CA 55.000 55.000 54.596 0.404 RESID 68 (H): CB 30.530 30.530 32.846 -2.316 RESID 68 (H): H 9.230 9.230 9.207 0.023 RESID 69 (L): N 124.460 124.460 129.642 -5.182 RESID 69 (L): HA 5.190 5.190 5.242 -0.052 RESID 69 (L): C 175.270 175.270 174.355 0.915 RESID 69 (L): CA 53.890 53.890 53.196 0.694 RESID 69 (L): CB 44.380 44.380 44.995 -0.615 RESID 69 (L): H 8.340 8.340 8.464 -0.124 RESID 70 (V): N 126.940 126.940 124.559 2.381 RESID 70 (V): HA 4.350 4.350 4.493 -0.143 RESID 70 (V): C 174.000 174.000 174.320 -0.320 RESID 70 (V): CA 60.800 60.800 60.806 -0.006 RESID 70 (V): CB 34.910 34.910 36.271 -1.361 RESID 70 (V): H 9.200 9.200 9.022 0.178 RESID 71 (L): N 123.130 123.130 122.785 0.345 RESID 71 (L): HA 5.060 5.060 5.136 -0.076 RESID 71 (L): C 177.830 177.830 177.358 0.472 RESID 71 (L): CA 53.940 53.940 53.535 0.405 RESID 71 (L): CB 42.850 42.850 43.246 -0.396 RESID 71 (L): H 8.120 8.120 8.454 -0.334 RESID 72 (R): N 123.490 123.490 120.803 2.687 RESID 72 (R): HA 4.301 4.301 4.461 -0.160 RESID 72 (R): C 175.350 175.350 174.812 0.538 RESID 72 (R): CA 55.610 55.610 55.759 -0.149 RESID 72 (R): CB 31.350 31.350 31.251 0.099 RESID 72 (R): H 8.580 8.580 8.322 0.258 N HA C CA CB H RESID 3 (I): -1.283 -0.143 -1.393 0.874 0.851 0.295 RESID 4 (F): -0.577 0.330 0.247 -0.185 -0.135 0.511 RESID 5 (V): -1.270 -0.051 0.329 -0.563 0.241 -0.048 RESID 6 (K): -1.353 0.187 1.182 0.436 -0.998 -0.282 RESID 7 (T): -1.298 0.038 0.465 0.229 -0.276 0.147 RESID 8 (L): -2.396 -0.085 1.211 -0.335 -0.140 0.172 RESID 9 (T): -4.003 0.040 0.157 -0.174 0.036 -0.002 RESID 10 (G): -1.456 ----- 0.485 0.447 ----- -0.342 RESID 11 (K): -0.928 -0.028 -0.125 0.361 0.217 -0.665 RESID 12 (T): -2.761 0.199 -0.565 -0.359 0.531 0.282 RESID 13 (I): 5.144 -0.192 1.109 0.489 0.270 0.538 RESID 14 (T): -0.599 -0.276 -0.458 -0.241 -0.150 0.261 RESID 15 (L): -1.087 0.061 -1.006 -1.160 3.149 0.459 RESID 16 (E): 0.311 -0.432 -0.294 -0.683 -1.619 -0.527 RESID 17 (V): -2.167 -0.225 -0.943 -0.442 0.753 0.116 RESID 18 (E): -3.275 0.407 0.873 -0.631 0.537 -0.330 RESID 19 (P): ----- -0.083 -2.639 0.034 0.235 ----- RESID 20 (S): -5.981 0.149 -0.016 -1.880 0.862 -1.118 RESID 21 (D): -0.425 0.067 -0.061 0.823 -0.740 0.358 RESID 22 (T): -3.942 0.036 0.297 -2.081 0.395 -0.320 RESID 23 (I): -0.414 -0.251 1.200 0.901 -1.453 -0.299 RESID 24 (E): -1.045 0.020 0.231 0.080 -1.320 1.343 RESID 25 (N): 2.044 0.049 0.664 -0.303 -0.376 -0.038 RESID 26 (V): 1.248 -0.201 0.127 0.747 -0.734 -0.278 RESID 27 (K): -1.237 0.415 1.374 -0.482 1.486 0.193 RESID 28 (A): 2.252 0.012 0.974 0.646 -0.723 0.051 RESID 29 (K): 0.657 0.153 1.278 0.418 0.880 -0.220 RESID 30 (I): 0.543 -0.167 1.173 1.224 -0.987 0.312 RESID 31 (Q): 2.330 -0.083 0.650 0.659 -0.728 0.720 RESID 32 (D): 0.828 -0.052 -0.474 0.539 -0.099 0.201 RESID 33 (K): -3.622 0.156 -0.465 -0.416 1.209 -0.186 RESID 34 (E): -0.702 0.156 0.386 -0.569 1.323 0.702 RESID 35 (G): -1.261 ----- -0.344 0.203 ----- 0.157 RESID 36 (I): 2.906 -0.110 -0.537 0.222 1.930 -1.321 RESID 37 (P): ----- -0.003 0.934 0.171 0.976 ----- RESID 38 (P): ----- -0.049 -0.239 0.452 0.985 ----- RESID 39 (D): -2.417 0.066 -0.734 -1.239 -0.867 -0.128 RESID 40 (Q): 0.798 0.003 -0.199 0.684 1.290 -0.157 RESID 41 (Q): -2.158 -0.195 0.535 0.364 2.233 0.123 RESID 42 (R): -3.820 -0.114 0.162 0.387 -0.250 -0.339 RESID 43 (L): -4.313 ----- -0.187 -1.262 1.926 0.012 RESID 44 (I): -2.138 -0.249 1.318 0.606 2.229 -0.090 RESID 45 (F): -2.193 0.110 0.115 0.962 0.771 0.054 RESID 46 (A): 3.362 0.100 -0.326 0.054 0.324 -0.111 RESID 47 (G): -1.784 ----- -0.517 0.495 ----- -0.295 RESID 48 (K): 0.212 0.047 -0.481 -0.375 -0.178 0.149 RESID 49 (Q): -1.015 0.030 -0.233 -0.317 -0.243 0.058 RESID 50 (L): -3.858 -0.149 0.432 -0.287 -0.733 -0.429 RESID 51 (E): 2.896 -0.195 -0.849 1.224 -1.892 0.204 RESID 52 (D): -3.908 0.011 -0.194 -0.555 -0.034 -0.701 RESID 53 (G): 0.917 ----- 1.158 -0.012 ----- 0.840 RESID 54 (R): -0.145 0.093 -0.099 1.477 -0.078 -0.058 RESID 55 (T): -3.533 0.180 -0.047 -0.571 1.775 -0.049 RESID 56 (L): -2.840 0.062 1.946 -0.146 -0.903 -0.662 RESID 57 (S): -0.998 0.098 1.376 -0.589 0.011 0.444 RESID 58 (D): 1.645 -0.029 0.147 0.181 -0.527 0.076 RESID 59 (Y): -0.096 0.004 -0.120 1.078 1.922 -0.180 RESID 60 (N): -0.721 -0.081 -0.389 0.062 -0.254 0.324 RESID 61 (I): -0.687 -0.441 -0.997 1.288 -0.075 -0.679 RESID 62 (Q): -0.234 -0.153 0.246 -0.270 0.053 -0.344 RESID 63 (K): -0.869 0.239 -1.606 -0.834 0.238 -0.036 RESID 64 (E): -7.065 -0.253 -0.710 -0.066 -3.174 0.249 RESID 65 (S): -0.880 0.187 -1.594 -0.022 1.042 0.043 RESID 66 (T): -1.326 0.149 0.173 0.597 -0.017 0.501 RESID 67 (L): -0.119 0.138 0.729 -0.286 -0.188 0.280 RESID 68 (H): -3.807 -0.072 -0.040 0.404 -2.316 0.023 RESID 69 (L): -5.182 -0.052 0.915 0.694 -0.615 -0.124 RESID 70 (V): 2.381 -0.143 -0.320 -0.006 -1.361 0.178 RESID 71 (L): 0.345 -0.076 0.472 0.405 -0.396 -0.334 RESID 72 (R): 2.687 -0.160 0.538 -0.149 0.099 0.258 DATA CS_STAT_INFO N RMS: 2.517 ppm Count: 68 Average Difference: 0.918 +/- 2.361 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 74 Average Difference: -0.022 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.817 ppm Count: 71 Average Difference: -0.092 +/- 0.818 ppm DATA CS_STAT_INFO CA RMS: 0.694 ppm Count: 71 Average Difference: -0.057 +/- 0.697 ppm DATA CS_STAT_INFO CB RMS: 1.119 ppm Count: 67 Average Difference: -0.098 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 68 Average Difference: -0.007 +/- 0.433 ppm ############################################################################ For conformer 280: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 124.385 -1.165 RESID 2 (Q): HA 5.249 5.249 5.379 -0.130 RESID 2 (Q): C 175.920 175.920 174.810 1.110 RESID 2 (Q): CA 55.080 55.080 54.804 0.276 RESID 2 (Q): CB 30.760 30.760 30.932 -0.172 RESID 2 (Q): H 8.900 8.900 8.540 0.360 RESID 3 (I): N 115.340 115.340 118.482 -3.142 RESID 3 (I): HA 4.213 4.213 4.767 -0.554 RESID 3 (I): C 172.450 172.450 173.495 -1.045 RESID 3 (I): CA 59.570 59.570 58.861 0.709 RESID 3 (I): CB 42.210 42.210 41.947 0.263 RESID 3 (I): H 8.320 8.320 8.864 -0.544 RESID 4 (F): N 118.110 118.110 119.316 -1.206 RESID 4 (F): HA 5.630 5.630 5.271 0.359 RESID 4 (F): C 175.320 175.320 175.205 0.115 RESID 4 (F): CA 55.210 55.210 56.257 -1.046 RESID 4 (F): CB 41.480 41.480 41.825 -0.345 RESID 4 (F): H 8.610 8.610 8.537 0.073 RESID 5 (V): N 121.000 121.000 121.734 -0.734 RESID 5 (V): HA 4.725 4.725 4.642 0.083 RESID 5 (V): C 174.870 174.870 174.337 0.533 RESID 5 (V): CA 60.620 60.620 61.848 -1.228 RESID 5 (V): CB 34.230 34.230 33.963 0.267 RESID 5 (V): H 9.300 9.300 9.385 -0.085 RESID 6 (K): N 127.520 127.520 127.639 -0.119 RESID 6 (K): HA 5.367 5.367 5.521 -0.154 RESID 6 (K): C 177.140 177.140 175.381 1.759 RESID 6 (K): CA 54.520 54.520 54.093 0.427 RESID 6 (K): CB 35.050 35.050 36.857 -1.807 RESID 6 (K): H 8.820 8.820 9.303 -0.483 RESID 7 (T): N 115.400 115.400 115.147 0.253 RESID 7 (T): HA 4.970 4.970 4.746 0.224 RESID 7 (T): C 176.910 176.910 175.947 0.963 RESID 7 (T): CA 60.470 60.470 59.534 0.936 RESID 7 (T): CB 70.630 70.630 71.250 -0.620 RESID 7 (T): H 8.730 8.730 8.593 0.137 RESID 8 (L): N 121.330 121.330 121.955 -0.625 RESID 8 (L): HA 4.310 4.310 4.454 -0.144 RESID 8 (L): C 178.800 178.800 177.587 1.213 RESID 8 (L): CA 57.580 57.580 57.187 0.394 RESID 8 (L): CB 41.970 41.970 41.984 -0.014 RESID 8 (L): H 9.100 9.100 8.616 0.484 RESID 9 (T): N 105.590 105.590 108.863 -3.273 RESID 9 (T): HA 4.428 4.428 4.358 0.070 RESID 9 (T): C 175.520 175.520 175.490 0.030 RESID 9 (T): CA 61.400 61.400 61.972 -0.572 RESID 9 (T): CB 69.140 69.140 70.044 -0.904 RESID 9 (T): H 7.630 7.630 7.759 -0.129 RESID 10 (G): N 108.890 108.890 110.968 -2.078 RESID 10 (G): C 174.070 174.070 173.643 0.427 RESID 10 (G): CA 45.460 45.460 44.791 0.669 RESID 10 (G): H 7.810 7.810 7.581 0.229 RESID 11 (K): N 121.600 121.600 121.904 -0.304 RESID 11 (K): HA 4.361 4.361 4.441 -0.080 RESID 11 (K): C 175.940 175.940 175.449 0.491 RESID 11 (K): CA 56.280 56.280 56.264 0.016 RESID 11 (K): CB 33.200 33.200 33.677 -0.477 RESID 11 (K): H 7.280 7.280 7.691 -0.411 RESID 12 (T): N 120.440 120.440 119.668 0.772 RESID 12 (T): HA 5.046 5.046 5.528 -0.482 RESID 12 (T): C 174.320 174.320 174.060 0.260 RESID 12 (T): CA 62.390 62.390 60.226 2.164 RESID 12 (T): CB 69.910 69.910 71.162 -1.252 RESID 12 (T): H 8.650 8.650 8.168 0.482 RESID 13 (I): N 127.110 127.110 120.354 6.756 RESID 13 (I): HA 4.544 4.544 4.838 -0.294 RESID 13 (I): C 175.220 175.220 173.760 1.460 RESID 13 (I): CA 59.980 59.980 59.515 0.465 RESID 13 (I): CB 40.950 40.950 41.282 -0.332 RESID 13 (I): H 9.450 9.450 8.992 0.458 RESID 14 (T): N 121.520 121.520 119.996 1.524 RESID 14 (T): HA 4.964 4.964 5.089 -0.125 RESID 14 (T): C 173.790 173.790 173.678 0.112 RESID 14 (T): CA 61.940 61.940 61.562 0.378 RESID 14 (T): CB 69.650 69.650 70.363 -0.713 RESID 14 (T): H 8.710 8.710 8.288 0.422 RESID 15 (L): N 124.800 124.800 126.667 -1.867 RESID 15 (L): HA 4.780 4.780 4.691 0.089 RESID 15 (L): C 174.670 174.670 174.724 -0.054 RESID 15 (L): CA 52.830 52.830 53.917 -1.087 RESID 15 (L): CB 47.070 47.070 46.435 0.635 RESID 15 (L): H 8.710 8.710 9.078 -0.368 RESID 16 (E): N 122.160 122.160 122.899 -0.739 RESID 16 (E): HA 4.917 4.917 4.991 -0.074 RESID 16 (E): C 175.860 175.860 175.425 0.435 RESID 16 (E): CA 54.820 54.820 55.543 -0.723 RESID 16 (E): CB 29.450 29.450 31.438 -1.988 RESID 16 (E): H 8.140 8.140 8.642 -0.502 RESID 17 (V): N 117.210 117.210 121.232 -4.022 RESID 17 (V): HA 4.714 4.714 4.896 -0.182 RESID 17 (V): C 174.160 174.160 174.463 -0.303 RESID 17 (V): CA 58.430 58.430 59.159 -0.729 RESID 17 (V): CB 36.400 36.400 35.473 0.927 RESID 17 (V): H 8.900 8.900 8.694 0.206 RESID 18 (E): N 118.990 118.990 121.099 -2.109 RESID 18 (E): HA 5.079 5.079 4.813 0.266 RESID 18 (E): C 176.160 176.160 175.984 0.176 RESID 18 (E): CA 52.720 52.720 53.437 -0.717 RESID 18 (E): CB 30.310 30.310 30.333 -0.023 RESID 18 (E): H 8.640 8.640 8.655 -0.015 RESID 19 (P): HA 4.141 4.141 4.275 -0.134 RESID 19 (P): C 175.310 175.310 177.889 -2.579 RESID 19 (P): CA 65.470 65.470 65.412 0.058 RESID 19 (P): CB 31.950 31.950 31.947 0.003 RESID 20 (S): N 103.400 103.400 109.753 -6.353 RESID 20 (S): HA 4.370 4.370 4.278 0.092 RESID 20 (S): C 174.660 174.660 174.383 0.277 RESID 20 (S): CA 57.400 57.400 59.219 -1.819 RESID 20 (S): CB 63.370 63.370 62.603 0.767 RESID 20 (S): H 7.040 7.040 8.107 -1.067 RESID 21 (D): N 123.480 123.480 124.313 -0.833 RESID 21 (D): HA 4.695 4.695 4.622 0.073 RESID 21 (D): C 176.360 176.360 176.278 0.082 RESID 21 (D): CA 55.700 55.700 54.783 0.917 RESID 21 (D): CB 40.800 40.800 41.480 -0.680 RESID 21 (D): H 8.030 8.030 7.574 0.456 RESID 22 (T): N 108.800 108.800 112.940 -4.140 RESID 22 (T): HA 4.920 4.920 4.863 0.057 RESID 22 (T): C 176.750 176.750 176.105 0.645 RESID 22 (T): CA 59.690 59.690 61.012 -1.322 RESID 22 (T): CB 71.200 71.200 70.539 0.661 RESID 22 (T): H 7.900 7.900 8.323 -0.423 RESID 23 (I): N 121.190 121.190 123.269 -2.079 RESID 23 (I): HA 3.657 3.657 3.813 -0.156 RESID 23 (I): C 179.040 179.040 177.799 1.241 RESID 23 (I): CA 62.260 62.260 62.253 0.007 RESID 23 (I): CB 34.350 34.350 36.249 -1.899 RESID 23 (I): H 8.560 8.560 8.644 -0.084 RESID 24 (E): N 120.830 120.830 121.492 -0.662 RESID 24 (E): HA 3.917 3.917 3.839 0.078 RESID 24 (E): C 178.640 178.640 178.390 0.250 RESID 24 (E): CA 60.220 60.220 60.216 0.004 RESID 24 (E): CB 28.280 28.280 29.416 -1.136 RESID 24 (E): H 9.760 9.760 8.417 1.343 RESID 25 (N): N 120.570 120.570 117.579 2.991 RESID 25 (N): HA 4.525 4.525 4.492 0.033 RESID 25 (N): C 178.380 178.380 177.948 0.432 RESID 25 (N): CA 56.060 56.060 55.986 0.074 RESID 25 (N): CB 38.450 38.450 38.602 -0.152 RESID 25 (N): H 7.920 7.920 7.588 0.332 RESID 26 (V): N 121.710 121.710 120.397 1.313 RESID 26 (V): HA 3.397 3.397 3.655 -0.258 RESID 26 (V): C 177.950 177.950 177.593 0.357 RESID 26 (V): CA 67.660 67.660 66.761 0.899 RESID 26 (V): CB 30.840 30.840 31.540 -0.700 RESID 26 (V): H 8.070 8.070 8.147 -0.077 RESID 27 (K): N 118.860 118.860 120.528 -1.668 RESID 27 (K): HA 4.580 4.580 4.173 0.407 RESID 27 (K): C 180.550 180.550 179.052 1.498 RESID 27 (K): CA 59.250 59.250 59.634 -0.384 RESID 27 (K): CB 33.730 33.730 32.236 1.494 RESID 27 (K): H 8.560 8.560 8.038 0.522 RESID 28 (A): N 123.440 123.440 122.397 1.043 RESID 28 (A): HA 4.160 4.160 4.070 0.090 RESID 28 (A): C 180.300 180.300 179.531 0.769 RESID 28 (A): CA 55.370 55.370 55.152 0.218 RESID 28 (A): CB 17.710 17.710 18.317 -0.607 RESID 28 (A): H 8.060 8.060 8.221 -0.161 RESID 29 (K): N 119.940 119.940 119.013 0.927 RESID 29 (K): HA 4.207 4.207 4.049 0.158 RESID 29 (K): C 180.320 180.320 179.267 1.053 RESID 29 (K): CA 59.650 59.650 59.145 0.505 RESID 29 (K): CB 33.290 33.290 32.403 0.887 RESID 29 (K): H 7.850 7.850 7.752 0.098 RESID 30 (I): N 121.080 121.080 120.466 0.614 RESID 30 (I): HA 3.507 3.507 3.629 -0.122 RESID 30 (I): C 178.310 178.310 177.252 1.058 RESID 30 (I): CA 66.150 66.150 65.180 0.970 RESID 30 (I): CB 36.800 36.800 37.905 -1.105 RESID 30 (I): H 8.280 8.280 8.102 0.178 RESID 31 (Q): N 123.490 123.490 120.079 3.411 RESID 31 (Q): HA 3.829 3.829 3.923 -0.094 RESID 31 (Q): C 178.890 178.890 178.278 0.612 RESID 31 (Q): CA 60.000 60.000 59.238 0.762 RESID 31 (Q): CB 27.720 27.720 28.496 -0.776 RESID 31 (Q): H 8.580 8.580 8.289 0.291 RESID 32 (D): N 119.360 119.360 119.772 -0.412 RESID 32 (D): HA 4.354 4.354 4.378 -0.024 RESID 32 (D): C 177.250 177.250 177.853 -0.603 RESID 32 (D): CA 57.190 57.190 56.875 0.315 RESID 32 (D): CB 40.580 40.580 40.807 -0.227 RESID 32 (D): H 8.010 8.010 7.904 0.106 RESID 33 (K): N 115.130 115.130 116.019 -0.889 RESID 33 (K): HA 4.337 4.337 4.424 -0.087 RESID 33 (K): C 177.870 177.870 177.353 0.517 RESID 33 (K): CA 58.050 58.050 57.478 0.572 RESID 33 (K): CB 34.170 34.170 34.102 0.068 RESID 33 (K): H 7.430 7.430 7.508 -0.078 RESID 34 (E): N 113.870 113.870 115.101 -1.231 RESID 34 (E): HA 4.625 4.625 4.452 0.173 RESID 34 (E): C 177.840 177.840 177.222 0.618 RESID 34 (E): CA 55.170 55.170 56.412 -1.242 RESID 34 (E): CB 32.660 32.660 32.396 0.264 RESID 34 (E): H 8.740 8.740 8.135 0.605 RESID 35 (G): N 108.650 108.650 109.229 -0.579 RESID 35 (G): C 173.960 173.960 173.965 -0.005 RESID 35 (G): CA 46.080 46.080 45.810 0.270 RESID 35 (G): H 8.530 8.530 8.470 0.060 RESID 36 (I): N 119.880 119.880 122.209 -2.329 RESID 36 (I): HA 4.445 4.445 4.314 0.131 RESID 36 (I): C 173.590 173.590 174.166 -0.576 RESID 36 (I): CA 57.750 57.750 58.219 -0.469 RESID 36 (I): CB 40.580 40.580 38.831 1.749 RESID 36 (I): H 6.150 6.150 7.623 -1.473 RESID 37 (P): HA 4.634 4.634 4.851 -0.217 RESID 37 (P): C 176.940 176.940 176.256 0.684 RESID 37 (P): CA 61.660 61.660 61.532 0.128 RESID 37 (P): CB 31.850 31.850 31.160 0.690 RESID 38 (P): HA 4.117 4.117 4.218 -0.101 RESID 38 (P): C 178.320 178.320 178.280 0.040 RESID 38 (P): CA 66.260 66.260 65.811 0.449 RESID 38 (P): CB 32.890 32.890 31.966 0.924 RESID 39 (D): N 113.380 113.380 116.849 -3.469 RESID 39 (D): HA 4.430 4.430 4.470 -0.040 RESID 39 (D): C 177.090 177.090 178.206 -1.116 RESID 39 (D): CA 55.640 55.640 56.415 -0.775 RESID 39 (D): CB 39.540 39.540 40.194 -0.654 RESID 39 (D): H 8.550 8.550 8.634 -0.084 RESID 40 (Q): N 116.780 116.780 117.809 -1.029 RESID 40 (Q): HA 4.464 4.464 4.344 0.120 RESID 40 (Q): C 175.380 175.380 176.271 -0.891 RESID 40 (Q): CA 55.640 55.640 56.199 -0.559 RESID 40 (Q): CB 30.140 30.140 29.404 0.736 RESID 40 (Q): H 7.820 7.820 7.848 -0.028 RESID 41 (Q): N 117.720 117.720 119.811 -2.091 RESID 41 (Q): HA 4.244 4.244 4.448 -0.204 RESID 41 (Q): C 176.300 176.300 174.745 1.555 RESID 41 (Q): CA 56.470 56.470 55.909 0.561 RESID 41 (Q): CB 31.650 31.650 29.060 2.590 RESID 41 (Q): H 7.480 7.480 7.471 0.009 RESID 42 (R): N 122.680 122.680 126.114 -3.434 RESID 42 (R): HA 4.500 4.500 4.540 -0.040 RESID 42 (R): C 174.050 174.050 174.126 -0.076 RESID 42 (R): CA 55.050 55.050 55.223 -0.173 RESID 42 (R): CB 31.750 31.750 31.697 0.053 RESID 42 (R): H 8.530 8.530 8.671 -0.141 RESID 43 (L): N 124.040 124.040 127.818 -3.778 RESID 43 (L): C 175.290 175.290 176.026 -0.736 RESID 43 (L): CA 52.980 52.980 54.537 -1.557 RESID 43 (L): CB 45.790 45.790 43.766 2.024 RESID 43 (L): H 8.820 8.820 8.751 0.069 RESID 44 (I): N 121.920 121.920 122.328 -0.408 RESID 44 (I): HA 4.992 4.992 4.832 0.160 RESID 44 (I): C 176.060 176.060 174.204 1.856 RESID 44 (I): CA 58.980 58.980 59.174 -0.194 RESID 44 (I): CB 41.420 41.420 40.119 1.301 RESID 44 (I): H 9.030 9.030 9.167 -0.137 RESID 45 (F): N 125.390 125.390 127.330 -1.940 RESID 45 (F): HA 5.045 5.045 4.970 0.075 RESID 45 (F): C 174.470 174.470 174.614 -0.144 RESID 45 (F): CA 57.020 57.020 56.374 0.646 RESID 45 (F): CB 43.760 43.760 42.614 1.146 RESID 45 (F): H 8.830 8.830 9.054 -0.224 RESID 46 (A): N 132.200 132.200 130.406 1.794 RESID 46 (A): HA 3.690 3.690 3.720 -0.030 RESID 46 (A): C 177.290 177.290 177.373 -0.083 RESID 46 (A): CA 52.540 52.540 52.653 -0.112 RESID 46 (A): CB 16.570 16.570 16.509 0.061 RESID 46 (A): H 8.810 8.810 8.558 0.252 RESID 47 (G): N 102.340 102.340 103.420 -1.080 RESID 47 (G): C 173.810 173.810 174.033 -0.223 RESID 47 (G): CA 45.350 45.350 44.908 0.442 RESID 47 (G): H 8.130 8.130 8.359 -0.229 RESID 48 (K): N 121.570 121.570 121.558 0.012 RESID 48 (K): HA 4.622 4.622 4.634 -0.012 RESID 48 (K): C 174.700 174.700 174.697 0.003 RESID 48 (K): CA 54.550 54.550 55.058 -0.508 RESID 48 (K): CB 34.530 34.530 35.041 -0.511 RESID 48 (K): H 7.980 7.980 7.828 0.152 RESID 49 (Q): N 122.410 122.410 126.694 -4.284 RESID 49 (Q): HA 4.560 4.560 4.535 0.025 RESID 49 (Q): C 175.670 175.670 175.354 0.316 RESID 49 (Q): CA 55.740 55.740 56.090 -0.350 RESID 49 (Q): CB 29.000 29.000 29.235 -0.235 RESID 49 (Q): H 8.600 8.600 8.612 -0.012 RESID 50 (L): N 125.520 125.520 129.572 -4.052 RESID 50 (L): HA 4.090 4.090 4.037 0.053 RESID 50 (L): C 176.660 176.660 176.222 0.438 RESID 50 (L): CA 54.240 54.240 54.375 -0.135 RESID 50 (L): CB 41.570 41.570 42.362 -0.792 RESID 50 (L): H 8.530 8.530 8.374 0.156 RESID 51 (E): N 122.940 122.940 121.971 0.969 RESID 51 (E): HA 4.488 4.488 4.620 -0.132 RESID 51 (E): C 175.870 175.870 176.519 -0.649 RESID 51 (E): CA 55.960 55.960 55.083 0.877 RESID 51 (E): CB 31.570 31.570 32.838 -1.268 RESID 51 (E): H 8.400 8.400 8.689 -0.289 RESID 52 (D): N 120.030 120.030 123.927 -3.897 RESID 52 (D): HA 4.359 4.359 4.487 -0.128 RESID 52 (D): C 177.330 177.330 177.437 -0.107 RESID 52 (D): CA 56.960 56.960 57.054 -0.094 RESID 52 (D): CB 40.850 40.850 40.812 0.038 RESID 52 (D): H 8.160 8.160 8.844 -0.684 RESID 53 (G): N 106.660 106.660 105.389 1.271 RESID 53 (G): C 174.870 174.870 174.189 0.681 RESID 53 (G): CA 45.170 45.170 44.905 0.265 RESID 53 (G): H 9.390 9.390 8.493 0.897 RESID 54 (R): N 119.050 119.050 120.893 -1.843 RESID 54 (R): HA 4.695 4.695 4.899 -0.204 RESID 54 (R): C 175.350 175.350 175.313 0.037 RESID 54 (R): CA 54.390 54.390 54.381 0.009 RESID 54 (R): CB 32.650 32.650 33.822 -1.172 RESID 54 (R): H 7.460 7.460 7.465 -0.005 RESID 55 (T): N 108.400 108.400 112.844 -4.444 RESID 55 (T): HA 5.240 5.240 4.978 0.262 RESID 55 (T): C 176.560 176.560 176.329 0.231 RESID 55 (T): CA 59.690 59.690 60.570 -0.880 RESID 55 (T): CB 72.260 72.260 70.754 1.506 RESID 55 (T): H 8.730 8.730 9.260 -0.530 RESID 56 (L): N 117.920 117.920 122.564 -4.644 RESID 56 (L): HA 4.060 4.060 3.777 0.283 RESID 56 (L): C 180.810 180.810 178.877 1.933 RESID 56 (L): CA 58.710 58.710 58.565 0.145 RESID 56 (L): CB 40.370 40.370 41.290 -0.920 RESID 56 (L): H 8.140 8.140 8.741 -0.601 RESID 57 (S): N 113.330 113.330 114.654 -1.324 RESID 57 (S): HA 4.370 4.370 4.108 0.262 RESID 57 (S): C 178.310 178.310 176.907 1.403 RESID 57 (S): CA 61.080 61.080 62.166 -1.086 RESID 57 (S): CB 62.530 62.530 62.652 -0.122 RESID 57 (S): H 8.470 8.470 8.196 0.274 RESID 58 (D): N 124.190 124.190 121.375 2.815 RESID 58 (D): HA 4.296 4.296 4.342 -0.046 RESID 58 (D): C 177.400 177.400 177.047 0.353 RESID 58 (D): CA 57.180 57.180 56.586 0.594 RESID 58 (D): CB 40.100 40.100 40.327 -0.227 RESID 58 (D): H 7.930 7.930 7.771 0.159 RESID 59 (Y): N 115.510 115.510 115.967 -0.457 RESID 59 (Y): HA 4.670 4.670 4.536 0.134 RESID 59 (Y): C 174.700 174.700 174.812 -0.112 RESID 59 (Y): CA 58.250 58.250 57.418 0.832 RESID 59 (Y): CB 40.070 40.070 38.657 1.413 RESID 59 (Y): H 7.250 7.250 7.264 -0.014 RESID 60 (N): N 115.900 115.900 116.533 -0.633 RESID 60 (N): HA 4.355 4.355 4.381 -0.026 RESID 60 (N): C 174.340 174.340 174.343 -0.003 RESID 60 (N): CA 54.120 54.120 54.138 -0.018 RESID 60 (N): CB 37.410 37.410 36.527 0.883 RESID 60 (N): H 8.150 8.150 7.876 0.274 RESID 61 (I): N 118.600 118.600 119.362 -0.762 RESID 61 (I): HA 3.393 3.393 3.888 -0.495 RESID 61 (I): C 174.610 174.610 175.298 -0.688 RESID 61 (I): CA 62.420 62.420 61.258 1.162 RESID 61 (I): CB 36.740 36.740 37.700 -0.960 RESID 61 (I): H 7.250 7.250 8.201 -0.951 RESID 62 (Q): N 124.740 124.740 125.563 -0.823 RESID 62 (Q): HA 4.506 4.506 4.777 -0.271 RESID 62 (Q): C 175.970 175.970 175.938 0.032 RESID 62 (Q): CA 53.660 53.660 53.304 0.356 RESID 62 (Q): CB 31.650 31.650 31.856 -0.206 RESID 62 (Q): H 7.610 7.610 7.966 -0.356 RESID 63 (K): N 120.300 120.300 120.808 -0.508 RESID 63 (K): HA 4.001 4.001 3.985 0.016 RESID 63 (K): C 175.810 175.810 177.314 -1.504 RESID 63 (K): CA 57.790 57.790 58.035 -0.245 RESID 63 (K): CB 32.650 32.650 31.903 0.747 RESID 63 (K): H 8.490 8.490 8.737 -0.247 RESID 64 (E): N 113.950 113.950 118.338 -4.388 RESID 64 (E): HA 3.465 3.465 3.864 -0.399 RESID 64 (E): C 175.250 175.250 175.870 -0.620 RESID 64 (E): CA 57.890 57.890 57.847 0.043 RESID 64 (E): CB 25.900 25.900 28.605 -2.705 RESID 64 (E): H 9.280 9.280 9.254 0.026 RESID 65 (S): N 114.730 114.730 116.490 -1.760 RESID 65 (S): HA 4.640 4.640 4.559 0.081 RESID 65 (S): C 172.160 172.160 174.022 -1.862 RESID 65 (S): CA 60.890 60.890 60.165 0.725 RESID 65 (S): CB 64.910 64.910 64.208 0.702 RESID 65 (S): H 7.670 7.670 7.409 0.261 RESID 66 (T): N 117.110 117.110 120.563 -3.453 RESID 66 (T): HA 5.270 5.270 5.303 -0.033 RESID 66 (T): C 173.950 173.950 174.498 -0.548 RESID 66 (T): CA 62.340 62.340 62.094 0.246 RESID 66 (T): CB 70.080 70.080 70.134 -0.054 RESID 66 (T): H 8.730 8.730 8.607 0.123 RESID 67 (L): N 127.110 127.110 125.565 1.545 RESID 67 (L): HA 5.060 5.060 4.781 0.279 RESID 67 (L): C 175.770 175.770 175.520 0.250 RESID 67 (L): CA 53.900 53.900 54.258 -0.358 RESID 67 (L): CB 44.260 44.260 43.395 0.865 RESID 67 (L): H 9.410 9.410 9.142 0.268 RESID 68 (H): N 118.380 118.380 123.085 -4.705 RESID 68 (H): HA 5.240 5.240 5.597 -0.357 RESID 68 (H): C 173.150 173.150 173.546 -0.396 RESID 68 (H): CA 55.000 55.000 54.524 0.476 RESID 68 (H): CB 30.530 30.530 32.642 -2.112 RESID 68 (H): H 9.230 9.230 8.725 0.505 RESID 69 (L): N 124.460 124.460 129.523 -5.063 RESID 69 (L): HA 5.190 5.190 5.131 0.059 RESID 69 (L): C 175.270 175.270 174.265 1.005 RESID 69 (L): CA 53.890 53.890 53.157 0.733 RESID 69 (L): CB 44.380 44.380 44.879 -0.499 RESID 69 (L): H 8.340 8.340 7.911 0.429 RESID 70 (V): N 126.940 126.940 121.166 5.774 RESID 70 (V): HA 4.350 4.350 4.676 -0.326 RESID 70 (V): C 174.000 174.000 173.813 0.187 RESID 70 (V): CA 60.800 60.800 59.606 1.194 RESID 70 (V): CB 34.910 34.910 35.975 -1.065 RESID 70 (V): H 9.200 9.200 9.051 0.149 RESID 71 (L): N 123.130 123.130 122.520 0.610 RESID 71 (L): HA 5.060 5.060 5.172 -0.112 RESID 71 (L): C 177.830 177.830 177.602 0.228 RESID 71 (L): CA 53.940 53.940 52.886 1.054 RESID 71 (L): CB 42.850 42.850 42.313 0.537 RESID 71 (L): H 8.120 8.120 8.500 -0.380 RESID 72 (R): N 123.490 123.490 124.885 -1.395 RESID 72 (R): HA 4.301 4.301 4.539 -0.238 RESID 72 (R): C 175.350 175.350 176.110 -0.760 RESID 72 (R): CA 55.610 55.610 56.406 -0.796 RESID 72 (R): CB 31.350 31.350 29.241 2.109 RESID 72 (R): H 8.580 8.580 8.641 -0.061 N HA C CA CB H RESID 3 (I): -3.142 -0.554 -1.045 0.709 0.263 -0.544 RESID 4 (F): -1.206 0.359 0.115 -1.046 -0.345 0.073 RESID 5 (V): -0.734 0.083 0.533 -1.228 0.267 -0.085 RESID 6 (K): -0.119 -0.154 1.759 0.427 -1.807 -0.483 RESID 7 (T): 0.253 0.224 0.963 0.936 -0.620 0.137 RESID 8 (L): -0.625 -0.144 1.213 0.394 -0.014 0.484 RESID 9 (T): -3.273 0.070 0.030 -0.572 -0.904 -0.129 RESID 10 (G): -2.078 ----- 0.427 0.669 ----- 0.229 RESID 11 (K): -0.304 -0.080 0.491 0.016 -0.477 -0.411 RESID 12 (T): 0.772 -0.482 0.260 2.164 -1.252 0.482 RESID 13 (I): 6.756 -0.294 1.460 0.465 -0.332 0.458 RESID 14 (T): 1.524 -0.125 0.112 0.378 -0.713 0.422 RESID 15 (L): -1.867 0.089 -0.054 -1.087 0.635 -0.368 RESID 16 (E): -0.739 -0.074 0.435 -0.723 -1.988 -0.502 RESID 17 (V): -4.022 -0.182 -0.303 -0.729 0.927 0.206 RESID 18 (E): -2.109 0.266 0.176 -0.717 -0.023 -0.015 RESID 19 (P): ----- -0.134 -2.579 0.058 0.003 ----- RESID 20 (S): -6.353 0.092 0.277 -1.819 0.767 -1.067 RESID 21 (D): -0.833 0.073 0.082 0.917 -0.680 0.456 RESID 22 (T): -4.140 0.057 0.645 -1.322 0.661 -0.423 RESID 23 (I): -2.079 -0.156 1.241 0.007 -1.899 -0.084 RESID 24 (E): -0.662 0.078 0.250 0.004 -1.136 1.343 RESID 25 (N): 2.991 0.033 0.432 0.074 -0.152 0.332 RESID 26 (V): 1.313 -0.258 0.357 0.899 -0.700 -0.077 RESID 27 (K): -1.668 0.407 1.498 -0.384 1.494 0.522 RESID 28 (A): 1.043 0.090 0.769 0.218 -0.607 -0.161 RESID 29 (K): 0.927 0.158 1.053 0.505 0.887 0.098 RESID 30 (I): 0.614 -0.122 1.058 0.970 -1.105 0.178 RESID 31 (Q): 3.411 -0.094 0.612 0.762 -0.776 0.291 RESID 32 (D): -0.412 -0.024 -0.603 0.315 -0.227 0.106 RESID 33 (K): -0.889 -0.087 0.517 0.572 0.068 -0.078 RESID 34 (E): -1.231 0.173 0.618 -1.242 0.264 0.605 RESID 35 (G): -0.579 ----- -0.005 0.270 ----- 0.060 RESID 36 (I): -2.329 0.131 -0.576 -0.469 1.749 -1.473 RESID 37 (P): ----- -0.217 0.684 0.128 0.690 ----- RESID 38 (P): ----- -0.101 0.040 0.449 0.924 ----- RESID 39 (D): -3.469 -0.040 -1.116 -0.775 -0.654 -0.084 RESID 40 (Q): -1.029 0.120 -0.891 -0.559 0.736 -0.028 RESID 41 (Q): -2.091 -0.204 1.555 0.561 2.590 0.009 RESID 42 (R): -3.434 -0.040 -0.076 -0.173 0.053 -0.141 RESID 43 (L): -3.778 ----- -0.736 -1.557 2.024 0.069 RESID 44 (I): -0.408 0.160 1.856 -0.194 1.301 -0.137 RESID 45 (F): -1.940 0.075 -0.144 0.646 1.146 -0.224 RESID 46 (A): 1.794 -0.030 -0.083 -0.112 0.061 0.252 RESID 47 (G): -1.080 ----- -0.223 0.442 ----- -0.229 RESID 48 (K): 0.012 -0.012 0.003 -0.508 -0.511 0.152 RESID 49 (Q): -4.284 0.025 0.316 -0.350 -0.235 -0.012 RESID 50 (L): -4.052 0.053 0.438 -0.135 -0.792 0.156 RESID 51 (E): 0.969 -0.132 -0.649 0.877 -1.268 -0.289 RESID 52 (D): -3.897 -0.128 -0.107 -0.094 0.038 -0.684 RESID 53 (G): 1.271 ----- 0.681 0.265 ----- 0.897 RESID 54 (R): -1.843 -0.204 0.037 0.009 -1.172 -0.005 RESID 55 (T): -4.444 0.262 0.231 -0.880 1.506 -0.530 RESID 56 (L): -4.644 0.283 1.933 0.145 -0.920 -0.601 RESID 57 (S): -1.324 0.262 1.403 -1.086 -0.122 0.274 RESID 58 (D): 2.815 -0.046 0.353 0.594 -0.227 0.159 RESID 59 (Y): -0.457 0.134 -0.112 0.832 1.413 -0.014 RESID 60 (N): -0.633 -0.026 -0.003 -0.018 0.883 0.274 RESID 61 (I): -0.762 -0.495 -0.688 1.162 -0.960 -0.951 RESID 62 (Q): -0.823 -0.271 0.032 0.356 -0.206 -0.356 RESID 63 (K): -0.508 0.016 -1.504 -0.245 0.747 -0.247 RESID 64 (E): -4.388 -0.399 -0.620 0.043 -2.705 0.026 RESID 65 (S): -1.760 0.081 -1.862 0.725 0.702 0.261 RESID 66 (T): -3.453 -0.033 -0.548 0.246 -0.054 0.123 RESID 67 (L): 1.545 0.279 0.250 -0.358 0.865 0.268 RESID 68 (H): -4.705 -0.357 -0.396 0.476 -2.112 0.505 RESID 69 (L): -5.063 0.059 1.005 0.733 -0.499 0.429 RESID 70 (V): 5.774 -0.326 0.187 1.194 -1.065 0.149 RESID 71 (L): 0.610 -0.112 0.228 1.054 0.537 -0.380 RESID 72 (R): -1.395 -0.238 -0.760 -0.796 2.109 -0.061 DATA CS_STAT_INFO N RMS: 2.661 ppm Count: 68 Average Difference: 1.086 +/- 2.448 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 74 Average Difference: -0.002 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.854 ppm Count: 71 Average Difference: -0.198 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 0.740 ppm Count: 71 Average Difference: -0.053 +/- 0.744 ppm DATA CS_STAT_INFO CB RMS: 1.053 ppm Count: 67 Average Difference: 0.047 +/- 1.060 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 68 Average Difference: 0.000 +/- 0.440 ppm ############################################################################ For conformer 281: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 123.835 -0.615 RESID 2 (Q): HA 5.249 5.249 5.339 -0.090 RESID 2 (Q): C 175.920 175.920 175.981 -0.061 RESID 2 (Q): CA 55.080 55.080 54.077 1.003 RESID 2 (Q): CB 30.760 30.760 29.627 1.133 RESID 2 (Q): H 8.900 8.900 8.451 0.449 RESID 3 (I): N 115.340 115.340 116.554 -1.214 RESID 3 (I): HA 4.213 4.213 4.436 -0.223 RESID 3 (I): C 172.450 172.450 173.785 -1.335 RESID 3 (I): CA 59.570 59.570 59.049 0.521 RESID 3 (I): CB 42.210 42.210 41.700 0.510 RESID 3 (I): H 8.320 8.320 8.673 -0.353 RESID 4 (F): N 118.110 118.110 118.851 -0.741 RESID 4 (F): HA 5.630 5.630 5.647 -0.017 RESID 4 (F): C 175.320 175.320 175.611 -0.291 RESID 4 (F): CA 55.210 55.210 55.489 -0.279 RESID 4 (F): CB 41.480 41.480 41.645 -0.165 RESID 4 (F): H 8.610 8.610 8.673 -0.063 RESID 5 (V): N 121.000 121.000 121.557 -0.557 RESID 5 (V): HA 4.725 4.725 5.054 -0.329 RESID 5 (V): C 174.870 174.870 174.777 0.093 RESID 5 (V): CA 60.620 60.620 61.188 -0.568 RESID 5 (V): CB 34.230 34.230 33.818 0.412 RESID 5 (V): H 9.300 9.300 9.235 0.065 RESID 6 (K): N 127.520 127.520 129.342 -1.822 RESID 6 (K): HA 5.367 5.367 5.532 -0.165 RESID 6 (K): C 177.140 177.140 176.446 0.694 RESID 6 (K): CA 54.520 54.520 54.324 0.196 RESID 6 (K): CB 35.050 35.050 35.691 -0.641 RESID 6 (K): H 8.820 8.820 9.082 -0.262 RESID 7 (T): N 115.400 115.400 117.641 -2.241 RESID 7 (T): HA 4.970 4.970 4.890 0.080 RESID 7 (T): C 176.910 176.910 176.090 0.820 RESID 7 (T): CA 60.470 60.470 60.301 0.169 RESID 7 (T): CB 70.630 70.630 70.575 0.055 RESID 7 (T): H 8.730 8.730 8.814 -0.084 RESID 8 (L): N 121.330 121.330 121.201 0.129 RESID 8 (L): HA 4.310 4.310 4.646 -0.336 RESID 8 (L): C 178.800 178.800 177.379 1.421 RESID 8 (L): CA 57.580 57.580 56.257 1.323 RESID 8 (L): CB 41.970 41.970 42.313 -0.343 RESID 8 (L): H 9.100 9.100 8.802 0.298 RESID 9 (T): N 105.590 105.590 110.375 -4.785 RESID 9 (T): HA 4.428 4.428 4.365 0.063 RESID 9 (T): C 175.520 175.520 175.416 0.104 RESID 9 (T): CA 61.400 61.400 61.714 -0.314 RESID 9 (T): CB 69.140 69.140 69.084 0.056 RESID 9 (T): H 7.630 7.630 7.601 0.029 RESID 10 (G): N 108.890 108.890 110.139 -1.249 RESID 10 (G): C 174.070 174.070 174.055 0.015 RESID 10 (G): CA 45.460 45.460 45.060 0.400 RESID 10 (G): H 7.810 7.810 7.597 0.213 RESID 11 (K): N 121.600 121.600 121.839 -0.239 RESID 11 (K): HA 4.361 4.361 4.309 0.052 RESID 11 (K): C 175.940 175.940 175.837 0.103 RESID 11 (K): CA 56.280 56.280 56.873 -0.593 RESID 11 (K): CB 33.200 33.200 33.445 -0.245 RESID 11 (K): H 7.280 7.280 7.671 -0.391 RESID 12 (T): N 120.440 120.440 116.542 3.898 RESID 12 (T): HA 5.046 5.046 5.282 -0.236 RESID 12 (T): C 174.320 174.320 174.528 -0.208 RESID 12 (T): CA 62.390 62.390 60.084 2.305 RESID 12 (T): CB 69.910 69.910 70.060 -0.150 RESID 12 (T): H 8.650 8.650 8.086 0.564 RESID 13 (I): N 127.110 127.110 127.230 -0.120 RESID 13 (I): HA 4.544 4.544 4.442 0.102 RESID 13 (I): C 175.220 175.220 175.637 -0.417 RESID 13 (I): CA 59.980 59.980 60.308 -0.328 RESID 13 (I): CB 40.950 40.950 40.654 0.296 RESID 13 (I): H 9.450 9.450 9.002 0.448 RESID 14 (T): N 121.520 121.520 123.337 -1.817 RESID 14 (T): HA 4.964 4.964 5.060 -0.096 RESID 14 (T): C 173.790 173.790 173.889 -0.099 RESID 14 (T): CA 61.940 61.940 62.347 -0.408 RESID 14 (T): CB 69.650 69.650 69.600 0.050 RESID 14 (T): H 8.710 8.710 8.518 0.192 RESID 15 (L): N 124.800 124.800 126.613 -1.813 RESID 15 (L): HA 4.780 4.780 4.739 0.041 RESID 15 (L): C 174.670 174.670 175.125 -0.455 RESID 15 (L): CA 52.830 52.830 53.547 -0.717 RESID 15 (L): CB 47.070 47.070 45.515 1.555 RESID 15 (L): H 8.710 8.710 8.756 -0.046 RESID 16 (E): N 122.160 122.160 122.949 -0.789 RESID 16 (E): HA 4.917 4.917 5.461 -0.544 RESID 16 (E): C 175.860 175.860 175.975 -0.115 RESID 16 (E): CA 54.820 54.820 54.802 0.018 RESID 16 (E): CB 29.450 29.450 31.258 -1.808 RESID 16 (E): H 8.140 8.140 8.599 -0.459 RESID 17 (V): N 117.210 117.210 119.102 -1.892 RESID 17 (V): HA 4.714 4.714 4.603 0.111 RESID 17 (V): C 174.160 174.160 174.680 -0.520 RESID 17 (V): CA 58.430 58.430 58.756 -0.326 RESID 17 (V): CB 36.400 36.400 35.119 1.281 RESID 17 (V): H 8.900 8.900 8.922 -0.022 RESID 18 (E): N 118.990 118.990 121.665 -2.675 RESID 18 (E): HA 5.079 5.079 4.724 0.355 RESID 18 (E): C 176.160 176.160 175.410 0.750 RESID 18 (E): CA 52.720 52.720 54.152 -1.432 RESID 18 (E): CB 30.310 30.310 29.855 0.455 RESID 18 (E): H 8.640 8.640 8.662 -0.022 RESID 19 (P): HA 4.141 4.141 4.295 -0.154 RESID 19 (P): C 175.310 175.310 177.532 -2.222 RESID 19 (P): CA 65.470 65.470 64.947 0.523 RESID 19 (P): CB 31.950 31.950 32.057 -0.107 RESID 20 (S): N 103.400 103.400 108.806 -5.406 RESID 20 (S): HA 4.370 4.370 4.304 0.066 RESID 20 (S): C 174.660 174.660 174.304 0.356 RESID 20 (S): CA 57.400 57.400 58.108 -0.708 RESID 20 (S): CB 63.370 63.370 62.887 0.483 RESID 20 (S): H 7.040 7.040 8.026 -0.986 RESID 21 (D): N 123.480 123.480 123.286 0.194 RESID 21 (D): HA 4.695 4.695 4.551 0.144 RESID 21 (D): C 176.360 176.360 176.235 0.125 RESID 21 (D): CA 55.700 55.700 55.175 0.525 RESID 21 (D): CB 40.800 40.800 42.017 -1.217 RESID 21 (D): H 8.030 8.030 7.465 0.565 RESID 22 (T): N 108.800 108.800 115.184 -6.384 RESID 22 (T): HA 4.920 4.920 4.766 0.154 RESID 22 (T): C 176.750 176.750 175.440 1.310 RESID 22 (T): CA 59.690 59.690 60.996 -1.306 RESID 22 (T): CB 71.200 71.200 70.888 0.312 RESID 22 (T): H 7.900 7.900 8.095 -0.195 RESID 23 (I): N 121.190 121.190 122.747 -1.557 RESID 23 (I): HA 3.657 3.657 3.796 -0.139 RESID 23 (I): C 179.040 179.040 177.797 1.243 RESID 23 (I): CA 62.260 62.260 62.629 -0.369 RESID 23 (I): CB 34.350 34.350 36.492 -2.142 RESID 23 (I): H 8.560 8.560 9.011 -0.451 RESID 24 (E): N 120.830 120.830 121.085 -0.255 RESID 24 (E): HA 3.917 3.917 3.826 0.091 RESID 24 (E): C 178.640 178.640 178.792 -0.152 RESID 24 (E): CA 60.220 60.220 60.053 0.167 RESID 24 (E): CB 28.280 28.280 29.402 -1.122 RESID 24 (E): H 9.760 9.760 8.155 1.605 RESID 25 (N): N 120.570 120.570 117.201 3.369 RESID 25 (N): HA 4.525 4.525 4.560 -0.035 RESID 25 (N): C 178.380 178.380 177.899 0.481 RESID 25 (N): CA 56.060 56.060 55.471 0.589 RESID 25 (N): CB 38.450 38.450 38.456 -0.006 RESID 25 (N): H 7.920 7.920 7.702 0.218 RESID 26 (V): N 121.710 121.710 121.501 0.209 RESID 26 (V): HA 3.397 3.397 3.449 -0.052 RESID 26 (V): C 177.950 177.950 177.779 0.171 RESID 26 (V): CA 67.660 67.660 67.118 0.542 RESID 26 (V): CB 30.840 30.840 31.558 -0.718 RESID 26 (V): H 8.070 8.070 7.768 0.302 RESID 27 (K): N 118.860 118.860 119.659 -0.799 RESID 27 (K): HA 4.580 4.580 4.070 0.510 RESID 27 (K): C 180.550 180.550 179.232 1.318 RESID 27 (K): CA 59.250 59.250 59.656 -0.406 RESID 27 (K): CB 33.730 33.730 32.153 1.577 RESID 27 (K): H 8.560 8.560 8.260 0.300 RESID 28 (A): N 123.440 123.440 121.182 2.258 RESID 28 (A): HA 4.160 4.160 4.112 0.048 RESID 28 (A): C 180.300 180.300 179.385 0.915 RESID 28 (A): CA 55.370 55.370 55.007 0.363 RESID 28 (A): CB 17.710 17.710 18.478 -0.768 RESID 28 (A): H 8.060 8.060 7.966 0.094 RESID 29 (K): N 119.940 119.940 118.677 1.263 RESID 29 (K): HA 4.207 4.207 4.114 0.093 RESID 29 (K): C 180.320 180.320 178.762 1.558 RESID 29 (K): CA 59.650 59.650 58.918 0.732 RESID 29 (K): CB 33.290 33.290 32.538 0.752 RESID 29 (K): H 7.850 7.850 7.563 0.287 RESID 30 (I): N 121.080 121.080 119.457 1.623 RESID 30 (I): HA 3.507 3.507 3.686 -0.179 RESID 30 (I): C 178.310 178.310 177.727 0.583 RESID 30 (I): CA 66.150 66.150 64.786 1.364 RESID 30 (I): CB 36.800 36.800 37.887 -1.087 RESID 30 (I): H 8.280 8.280 8.266 0.014 RESID 31 (Q): N 123.490 123.490 120.269 3.221 RESID 31 (Q): HA 3.829 3.829 3.936 -0.107 RESID 31 (Q): C 178.890 178.890 178.162 0.728 RESID 31 (Q): CA 60.000 60.000 59.211 0.789 RESID 31 (Q): CB 27.720 27.720 28.420 -0.700 RESID 31 (Q): H 8.580 8.580 8.127 0.453 RESID 32 (D): N 119.360 119.360 119.472 -0.112 RESID 32 (D): HA 4.354 4.354 4.405 -0.051 RESID 32 (D): C 177.250 177.250 177.677 -0.427 RESID 32 (D): CA 57.190 57.190 56.581 0.609 RESID 32 (D): CB 40.580 40.580 40.757 -0.177 RESID 32 (D): H 8.010 8.010 7.851 0.159 RESID 33 (K): N 115.130 115.130 116.418 -1.288 RESID 33 (K): HA 4.337 4.337 4.518 -0.181 RESID 33 (K): C 177.870 177.870 177.827 0.043 RESID 33 (K): CA 58.050 58.050 56.960 1.090 RESID 33 (K): CB 34.170 34.170 33.738 0.432 RESID 33 (K): H 7.430 7.430 7.800 -0.370 RESID 34 (E): N 113.870 113.870 116.956 -3.086 RESID 34 (E): HA 4.625 4.625 4.419 0.206 RESID 34 (E): C 177.840 177.840 177.610 0.230 RESID 34 (E): CA 55.170 55.170 56.698 -1.528 RESID 34 (E): CB 32.660 32.660 31.440 1.220 RESID 34 (E): H 8.740 8.740 7.802 0.938 RESID 35 (G): N 108.650 108.650 109.063 -0.413 RESID 35 (G): C 173.960 173.960 173.971 -0.011 RESID 35 (G): CA 46.080 46.080 45.432 0.648 RESID 35 (G): H 8.530 8.530 8.136 0.394 RESID 36 (I): N 119.880 119.880 121.535 -1.655 RESID 36 (I): HA 4.445 4.445 4.255 0.190 RESID 36 (I): C 173.590 173.590 173.997 -0.407 RESID 36 (I): CA 57.750 57.750 57.983 -0.233 RESID 36 (I): CB 40.580 40.580 38.399 2.181 RESID 36 (I): H 6.150 6.150 7.724 -1.574 RESID 37 (P): HA 4.634 4.634 4.426 0.208 RESID 37 (P): C 176.940 176.940 176.166 0.774 RESID 37 (P): CA 61.660 61.660 62.264 -0.604 RESID 37 (P): CB 31.850 31.850 31.383 0.467 RESID 38 (P): HA 4.117 4.117 4.142 -0.025 RESID 38 (P): C 178.320 178.320 178.656 -0.336 RESID 38 (P): CA 66.260 66.260 65.875 0.385 RESID 38 (P): CB 32.890 32.890 31.821 1.069 RESID 39 (D): N 113.380 113.380 114.851 -1.471 RESID 39 (D): HA 4.430 4.430 4.380 0.050 RESID 39 (D): C 177.090 177.090 176.967 0.123 RESID 39 (D): CA 55.640 55.640 56.310 -0.670 RESID 39 (D): CB 39.540 39.540 40.487 -0.947 RESID 39 (D): H 8.550 8.550 8.749 -0.199 RESID 40 (Q): N 116.780 116.780 115.876 0.904 RESID 40 (Q): HA 4.464 4.464 4.413 0.051 RESID 40 (Q): C 175.380 175.380 175.579 -0.199 RESID 40 (Q): CA 55.640 55.640 55.205 0.435 RESID 40 (Q): CB 30.140 30.140 30.066 0.074 RESID 40 (Q): H 7.820 7.820 7.954 -0.134 RESID 41 (Q): N 117.720 117.720 119.477 -1.757 RESID 41 (Q): HA 4.244 4.244 4.359 -0.115 RESID 41 (Q): C 176.300 176.300 174.814 1.486 RESID 41 (Q): CA 56.470 56.470 56.307 0.163 RESID 41 (Q): CB 31.650 31.650 30.099 1.551 RESID 41 (Q): H 7.480 7.480 7.372 0.108 RESID 42 (R): N 122.680 122.680 120.324 2.356 RESID 42 (R): HA 4.500 4.500 4.682 -0.182 RESID 42 (R): C 174.050 174.050 173.963 0.087 RESID 42 (R): CA 55.050 55.050 54.680 0.370 RESID 42 (R): CB 31.750 31.750 32.464 -0.714 RESID 42 (R): H 8.530 8.530 8.528 0.002 RESID 43 (L): N 124.040 124.040 126.400 -2.360 RESID 43 (L): C 175.290 175.290 175.847 -0.557 RESID 43 (L): CA 52.980 52.980 54.348 -1.368 RESID 43 (L): CB 45.790 45.790 43.288 2.502 RESID 43 (L): H 8.820 8.820 8.857 -0.037 RESID 44 (I): N 121.920 121.920 122.452 -0.532 RESID 44 (I): HA 4.992 4.992 4.820 0.172 RESID 44 (I): C 176.060 176.060 174.272 1.788 RESID 44 (I): CA 58.980 58.980 60.305 -1.325 RESID 44 (I): CB 41.420 41.420 41.045 0.375 RESID 44 (I): H 9.030 9.030 8.824 0.206 RESID 45 (F): N 125.390 125.390 127.749 -2.359 RESID 45 (F): HA 5.045 5.045 5.023 0.022 RESID 45 (F): C 174.470 174.470 174.755 -0.285 RESID 45 (F): CA 57.020 57.020 55.583 1.438 RESID 45 (F): CB 43.760 43.760 42.807 0.953 RESID 45 (F): H 8.830 8.830 9.134 -0.304 RESID 46 (A): N 132.200 132.200 131.050 1.150 RESID 46 (A): HA 3.690 3.690 3.687 0.003 RESID 46 (A): C 177.290 177.290 177.240 0.050 RESID 46 (A): CA 52.540 52.540 52.949 -0.409 RESID 46 (A): CB 16.570 16.570 16.452 0.118 RESID 46 (A): H 8.810 8.810 9.226 -0.416 RESID 47 (G): N 102.340 102.340 103.326 -0.986 RESID 47 (G): C 173.810 173.810 174.205 -0.395 RESID 47 (G): CA 45.350 45.350 44.835 0.515 RESID 47 (G): H 8.130 8.130 8.236 -0.106 RESID 48 (K): N 121.570 121.570 119.939 1.631 RESID 48 (K): HA 4.622 4.622 4.546 0.076 RESID 48 (K): C 174.700 174.700 174.427 0.273 RESID 48 (K): CA 54.550 54.550 54.645 -0.096 RESID 48 (K): CB 34.530 34.530 35.412 -0.882 RESID 48 (K): H 7.980 7.980 8.395 -0.415 RESID 49 (Q): N 122.410 122.410 126.053 -3.643 RESID 49 (Q): HA 4.560 4.560 4.568 -0.008 RESID 49 (Q): C 175.670 175.670 175.632 0.038 RESID 49 (Q): CA 55.740 55.740 55.897 -0.156 RESID 49 (Q): CB 29.000 29.000 29.466 -0.466 RESID 49 (Q): H 8.600 8.600 8.641 -0.041 RESID 50 (L): N 125.520 125.520 129.780 -4.260 RESID 50 (L): HA 4.090 4.090 4.100 -0.010 RESID 50 (L): C 176.660 176.660 176.001 0.659 RESID 50 (L): CA 54.240 54.240 54.407 -0.167 RESID 50 (L): CB 41.570 41.570 41.357 0.213 RESID 50 (L): H 8.530 8.530 8.941 -0.411 RESID 51 (E): N 122.940 122.940 123.281 -0.341 RESID 51 (E): HA 4.488 4.488 4.649 -0.161 RESID 51 (E): C 175.870 175.870 176.697 -0.827 RESID 51 (E): CA 55.960 55.960 54.831 1.129 RESID 51 (E): CB 31.570 31.570 32.051 -0.481 RESID 51 (E): H 8.400 8.400 8.713 -0.313 RESID 52 (D): N 120.030 120.030 124.859 -4.829 RESID 52 (D): HA 4.359 4.359 4.380 -0.021 RESID 52 (D): C 177.330 177.330 177.855 -0.525 RESID 52 (D): CA 56.960 56.960 57.941 -0.981 RESID 52 (D): CB 40.850 40.850 40.782 0.067 RESID 52 (D): H 8.160 8.160 8.830 -0.670 RESID 53 (G): N 106.660 106.660 105.436 1.224 RESID 53 (G): C 174.870 174.870 174.185 0.685 RESID 53 (G): CA 45.170 45.170 44.829 0.341 RESID 53 (G): H 9.390 9.390 8.621 0.769 RESID 54 (R): N 119.050 119.050 119.586 -0.536 RESID 54 (R): HA 4.695 4.695 4.622 0.073 RESID 54 (R): C 175.350 175.350 175.839 -0.489 RESID 54 (R): CA 54.390 54.390 54.371 0.019 RESID 54 (R): CB 32.650 32.650 32.434 0.216 RESID 54 (R): H 7.460 7.460 7.519 -0.059 RESID 55 (T): N 108.400 108.400 112.201 -3.801 RESID 55 (T): HA 5.240 5.240 4.883 0.357 RESID 55 (T): C 176.560 176.560 176.389 0.171 RESID 55 (T): CA 59.690 59.690 60.266 -0.576 RESID 55 (T): CB 72.260 72.260 71.049 1.210 RESID 55 (T): H 8.730 8.730 9.195 -0.465 RESID 56 (L): N 117.920 117.920 121.675 -3.755 RESID 56 (L): HA 4.060 4.060 3.939 0.121 RESID 56 (L): C 180.810 180.810 179.031 1.779 RESID 56 (L): CA 58.710 58.710 58.244 0.466 RESID 56 (L): CB 40.370 40.370 41.416 -1.046 RESID 56 (L): H 8.140 8.140 8.851 -0.711 RESID 57 (S): N 113.330 113.330 114.649 -1.319 RESID 57 (S): HA 4.370 4.370 4.295 0.075 RESID 57 (S): C 178.310 178.310 176.835 1.475 RESID 57 (S): CA 61.080 61.080 61.453 -0.373 RESID 57 (S): CB 62.530 62.530 62.475 0.055 RESID 57 (S): H 8.470 8.470 7.962 0.508 RESID 58 (D): N 124.190 124.190 122.678 1.512 RESID 58 (D): HA 4.296 4.296 4.289 0.007 RESID 58 (D): C 177.400 177.400 177.226 0.174 RESID 58 (D): CA 57.180 57.180 56.856 0.324 RESID 58 (D): CB 40.100 40.100 40.277 -0.177 RESID 58 (D): H 7.930 7.930 7.729 0.201 RESID 59 (Y): N 115.510 115.510 115.347 0.163 RESID 59 (Y): HA 4.670 4.670 4.598 0.072 RESID 59 (Y): C 174.700 174.700 175.154 -0.454 RESID 59 (Y): CA 58.250 58.250 57.104 1.146 RESID 59 (Y): CB 40.070 40.070 37.907 2.163 RESID 59 (Y): H 7.250 7.250 7.399 -0.149 RESID 60 (N): N 115.900 115.900 118.000 -2.100 RESID 60 (N): HA 4.355 4.355 4.400 -0.045 RESID 60 (N): C 174.340 174.340 174.662 -0.322 RESID 60 (N): CA 54.120 54.120 54.238 -0.118 RESID 60 (N): CB 37.410 37.410 37.007 0.403 RESID 60 (N): H 8.150 8.150 7.876 0.274 RESID 61 (I): N 118.600 118.600 119.655 -1.055 RESID 61 (I): HA 3.393 3.393 3.806 -0.413 RESID 61 (I): C 174.610 174.610 175.480 -0.870 RESID 61 (I): CA 62.420 62.420 61.934 0.486 RESID 61 (I): CB 36.740 36.740 37.783 -1.043 RESID 61 (I): H 7.250 7.250 7.676 -0.426 RESID 62 (Q): N 124.740 124.740 125.842 -1.102 RESID 62 (Q): HA 4.506 4.506 4.799 -0.293 RESID 62 (Q): C 175.970 175.970 175.515 0.455 RESID 62 (Q): CA 53.660 53.660 53.649 0.011 RESID 62 (Q): CB 31.650 31.650 32.859 -1.209 RESID 62 (Q): H 7.610 7.610 8.041 -0.431 RESID 63 (K): N 120.300 120.300 121.099 -0.799 RESID 63 (K): HA 4.001 4.001 4.112 -0.111 RESID 63 (K): C 175.810 175.810 176.730 -0.920 RESID 63 (K): CA 57.790 57.790 57.420 0.370 RESID 63 (K): CB 32.650 32.650 32.261 0.389 RESID 63 (K): H 8.490 8.490 8.572 -0.082 RESID 64 (E): N 113.950 113.950 118.571 -4.621 RESID 64 (E): HA 3.465 3.465 3.468 -0.003 RESID 64 (E): C 175.250 175.250 176.524 -1.274 RESID 64 (E): CA 57.890 57.890 57.523 0.367 RESID 64 (E): CB 25.900 25.900 28.209 -2.309 RESID 64 (E): H 9.280 9.280 8.967 0.313 RESID 65 (S): N 114.730 114.730 116.200 -1.470 RESID 65 (S): HA 4.640 4.640 4.402 0.238 RESID 65 (S): C 172.160 172.160 173.930 -1.770 RESID 65 (S): CA 60.890 60.890 61.055 -0.165 RESID 65 (S): CB 64.910 64.910 63.850 1.060 RESID 65 (S): H 7.670 7.670 7.678 -0.008 RESID 66 (T): N 117.110 117.110 118.620 -1.510 RESID 66 (T): HA 5.270 5.270 5.162 0.108 RESID 66 (T): C 173.950 173.950 173.544 0.406 RESID 66 (T): CA 62.340 62.340 62.250 0.090 RESID 66 (T): CB 70.080 70.080 70.363 -0.283 RESID 66 (T): H 8.730 8.730 8.267 0.463 RESID 67 (L): N 127.110 127.110 126.335 0.775 RESID 67 (L): HA 5.060 5.060 4.915 0.145 RESID 67 (L): C 175.770 175.770 174.970 0.800 RESID 67 (L): CA 53.900 53.900 53.903 -0.003 RESID 67 (L): CB 44.260 44.260 44.401 -0.141 RESID 67 (L): H 9.410 9.410 9.275 0.135 RESID 68 (H): N 118.380 118.380 123.420 -5.040 RESID 68 (H): HA 5.240 5.240 5.416 -0.176 RESID 68 (H): C 173.150 173.150 173.572 -0.422 RESID 68 (H): CA 55.000 55.000 53.847 1.153 RESID 68 (H): CB 30.530 30.530 32.899 -2.369 RESID 68 (H): H 9.230 9.230 9.215 0.015 RESID 69 (L): N 124.460 124.460 130.293 -5.833 RESID 69 (L): HA 5.190 5.190 4.798 0.392 RESID 69 (L): C 175.270 175.270 174.436 0.834 RESID 69 (L): CA 53.890 53.890 53.461 0.429 RESID 69 (L): CB 44.380 44.380 44.220 0.160 RESID 69 (L): H 8.340 8.340 8.001 0.340 RESID 70 (V): N 126.940 126.940 123.410 3.530 RESID 70 (V): HA 4.350 4.350 4.513 -0.163 RESID 70 (V): C 174.000 174.000 173.332 0.668 RESID 70 (V): CA 60.800 60.800 59.544 1.256 RESID 70 (V): CB 34.910 34.910 35.859 -0.949 RESID 70 (V): H 9.200 9.200 8.362 0.838 RESID 71 (L): N 123.130 123.130 122.798 0.332 RESID 71 (L): HA 5.060 5.060 4.771 0.289 RESID 71 (L): C 177.830 177.830 176.549 1.281 RESID 71 (L): CA 53.940 53.940 53.767 0.173 RESID 71 (L): CB 42.850 42.850 43.079 -0.229 RESID 71 (L): H 8.120 8.120 8.343 -0.223 RESID 72 (R): N 123.490 123.490 127.575 -4.085 RESID 72 (R): HA 4.301 4.301 4.210 0.091 RESID 72 (R): C 175.350 175.350 175.827 -0.477 RESID 72 (R): CA 55.610 55.610 56.254 -0.644 RESID 72 (R): CB 31.350 31.350 29.766 1.584 RESID 72 (R): H 8.580 8.580 8.363 0.217 N HA C CA CB H RESID 3 (I): -1.214 -0.223 -1.335 0.521 0.510 -0.353 RESID 4 (F): -0.741 -0.017 -0.291 -0.279 -0.165 -0.063 RESID 5 (V): -0.557 -0.329 0.093 -0.568 0.412 0.065 RESID 6 (K): -1.822 -0.165 0.694 0.196 -0.641 -0.262 RESID 7 (T): -2.241 0.080 0.820 0.169 0.055 -0.084 RESID 8 (L): 0.129 -0.336 1.421 1.323 -0.343 0.298 RESID 9 (T): -4.785 0.063 0.104 -0.314 0.056 0.029 RESID 10 (G): -1.249 ----- 0.015 0.400 ----- 0.213 RESID 11 (K): -0.239 0.052 0.103 -0.593 -0.245 -0.391 RESID 12 (T): 3.898 -0.236 -0.208 2.305 -0.150 0.564 RESID 13 (I): -0.120 0.102 -0.417 -0.328 0.296 0.448 RESID 14 (T): -1.817 -0.096 -0.099 -0.408 0.050 0.192 RESID 15 (L): -1.813 0.041 -0.455 -0.717 1.555 -0.046 RESID 16 (E): -0.789 -0.544 -0.115 0.018 -1.808 -0.459 RESID 17 (V): -1.892 0.111 -0.520 -0.326 1.281 -0.022 RESID 18 (E): -2.675 0.355 0.750 -1.432 0.455 -0.022 RESID 19 (P): ----- -0.154 -2.222 0.523 -0.107 ----- RESID 20 (S): -5.406 0.066 0.356 -0.708 0.483 -0.986 RESID 21 (D): 0.194 0.144 0.125 0.525 -1.217 0.565 RESID 22 (T): -6.384 0.154 1.310 -1.306 0.312 -0.195 RESID 23 (I): -1.557 -0.139 1.243 -0.369 -2.142 -0.451 RESID 24 (E): -0.255 0.091 -0.152 0.167 -1.122 1.605 RESID 25 (N): 3.369 -0.035 0.481 0.589 -0.006 0.218 RESID 26 (V): 0.209 -0.052 0.171 0.542 -0.718 0.302 RESID 27 (K): -0.799 0.510 1.318 -0.406 1.577 0.300 RESID 28 (A): 2.258 0.048 0.915 0.363 -0.768 0.094 RESID 29 (K): 1.263 0.093 1.558 0.732 0.752 0.287 RESID 30 (I): 1.623 -0.179 0.583 1.364 -1.087 0.014 RESID 31 (Q): 3.221 -0.107 0.728 0.789 -0.700 0.453 RESID 32 (D): -0.112 -0.051 -0.427 0.609 -0.177 0.159 RESID 33 (K): -1.288 -0.181 0.043 1.090 0.432 -0.370 RESID 34 (E): -3.086 0.206 0.230 -1.528 1.220 0.938 RESID 35 (G): -0.413 ----- -0.011 0.648 ----- 0.394 RESID 36 (I): -1.655 0.190 -0.407 -0.233 2.181 -1.574 RESID 37 (P): ----- 0.208 0.774 -0.604 0.467 ----- RESID 38 (P): ----- -0.025 -0.336 0.385 1.069 ----- RESID 39 (D): -1.471 0.050 0.123 -0.670 -0.947 -0.199 RESID 40 (Q): 0.904 0.051 -0.199 0.435 0.074 -0.134 RESID 41 (Q): -1.757 -0.115 1.486 0.163 1.551 0.108 RESID 42 (R): 2.356 -0.182 0.087 0.370 -0.714 0.002 RESID 43 (L): -2.360 ----- -0.557 -1.368 2.502 -0.037 RESID 44 (I): -0.532 0.172 1.788 -1.325 0.375 0.206 RESID 45 (F): -2.359 0.022 -0.285 1.438 0.953 -0.304 RESID 46 (A): 1.150 0.003 0.050 -0.409 0.118 -0.416 RESID 47 (G): -0.986 ----- -0.395 0.515 ----- -0.106 RESID 48 (K): 1.631 0.076 0.273 -0.096 -0.882 -0.415 RESID 49 (Q): -3.643 -0.008 0.038 -0.156 -0.466 -0.041 RESID 50 (L): -4.260 -0.010 0.659 -0.167 0.213 -0.411 RESID 51 (E): -0.341 -0.161 -0.827 1.129 -0.481 -0.313 RESID 52 (D): -4.829 -0.021 -0.525 -0.981 0.067 -0.670 RESID 53 (G): 1.224 ----- 0.685 0.341 ----- 0.769 RESID 54 (R): -0.536 0.073 -0.489 0.019 0.216 -0.059 RESID 55 (T): -3.801 0.357 0.171 -0.576 1.210 -0.465 RESID 56 (L): -3.755 0.121 1.779 0.466 -1.046 -0.711 RESID 57 (S): -1.319 0.075 1.475 -0.373 0.055 0.508 RESID 58 (D): 1.512 0.007 0.174 0.324 -0.177 0.201 RESID 59 (Y): 0.163 0.072 -0.454 1.146 2.163 -0.149 RESID 60 (N): -2.100 -0.045 -0.322 -0.118 0.403 0.274 RESID 61 (I): -1.055 -0.413 -0.870 0.486 -1.043 -0.426 RESID 62 (Q): -1.102 -0.293 0.455 0.011 -1.209 -0.431 RESID 63 (K): -0.799 -0.111 -0.920 0.370 0.389 -0.082 RESID 64 (E): -4.621 -0.003 -1.274 0.367 -2.309 0.313 RESID 65 (S): -1.470 0.238 -1.770 -0.165 1.060 -0.008 RESID 66 (T): -1.510 0.108 0.406 0.090 -0.283 0.463 RESID 67 (L): 0.775 0.145 0.800 -0.003 -0.141 0.135 RESID 68 (H): -5.040 -0.176 -0.422 1.153 -2.369 0.015 RESID 69 (L): -5.833 0.392 0.834 0.429 0.160 0.340 RESID 70 (V): 3.530 -0.163 0.668 1.256 -0.949 0.838 RESID 71 (L): 0.332 0.289 1.281 0.173 -0.229 -0.223 RESID 72 (R): -4.085 0.091 -0.477 -0.644 1.584 0.217 DATA CS_STAT_INFO N RMS: 2.505 ppm Count: 68 Average Difference: 1.079 +/- 2.278 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 74 Average Difference: -0.039 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.809 ppm Count: 71 Average Difference: -0.144 +/- 0.801 ppm DATA CS_STAT_INFO CA RMS: 0.747 ppm Count: 71 Average Difference: -0.109 +/- 0.745 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 67 Average Difference: -0.041 +/- 1.026 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 68 Average Difference: -0.016 +/- 0.463 ppm ############################################################################ For conformer 282: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.569 0.651 RESID 2 (Q): HA 5.249 5.249 5.490 -0.241 RESID 2 (Q): C 175.920 175.920 174.254 1.666 RESID 2 (Q): CA 55.080 55.080 54.553 0.527 RESID 2 (Q): CB 30.760 30.760 31.032 -0.272 RESID 2 (Q): H 8.900 8.900 8.315 0.585 RESID 3 (I): N 115.340 115.340 120.054 -4.714 RESID 3 (I): HA 4.213 4.213 4.341 -0.128 RESID 3 (I): C 172.450 172.450 173.105 -0.655 RESID 3 (I): CA 59.570 59.570 58.969 0.601 RESID 3 (I): CB 42.210 42.210 41.542 0.668 RESID 3 (I): H 8.320 8.320 8.556 -0.236 RESID 4 (F): N 118.110 118.110 120.228 -2.118 RESID 4 (F): HA 5.630 5.630 5.311 0.319 RESID 4 (F): C 175.320 175.320 175.258 0.062 RESID 4 (F): CA 55.210 55.210 55.991 -0.781 RESID 4 (F): CB 41.480 41.480 41.858 -0.378 RESID 4 (F): H 8.610 8.610 8.212 0.398 RESID 5 (V): N 121.000 121.000 122.289 -1.289 RESID 5 (V): HA 4.725 4.725 4.905 -0.180 RESID 5 (V): C 174.870 174.870 174.546 0.324 RESID 5 (V): CA 60.620 60.620 60.950 -0.330 RESID 5 (V): CB 34.230 34.230 34.227 0.003 RESID 5 (V): H 9.300 9.300 9.241 0.059 RESID 6 (K): N 127.520 127.520 128.993 -1.473 RESID 6 (K): HA 5.367 5.367 5.105 0.262 RESID 6 (K): C 177.140 177.140 176.573 0.567 RESID 6 (K): CA 54.520 54.520 54.401 0.119 RESID 6 (K): CB 35.050 35.050 35.242 -0.192 RESID 6 (K): H 8.820 8.820 9.060 -0.240 RESID 7 (T): N 115.400 115.400 118.058 -2.658 RESID 7 (T): HA 4.970 4.970 4.397 0.573 RESID 7 (T): C 176.910 176.910 175.717 1.193 RESID 7 (T): CA 60.470 60.470 61.873 -1.403 RESID 7 (T): CB 70.630 70.630 69.955 0.675 RESID 7 (T): H 8.730 8.730 8.965 -0.235 RESID 8 (L): N 121.330 121.330 123.159 -1.829 RESID 8 (L): HA 4.310 4.310 4.294 0.016 RESID 8 (L): C 178.800 178.800 177.293 1.507 RESID 8 (L): CA 57.580 57.580 56.912 0.668 RESID 8 (L): CB 41.970 41.970 42.196 -0.226 RESID 8 (L): H 9.100 9.100 8.882 0.218 RESID 9 (T): N 105.590 105.590 109.430 -3.840 RESID 9 (T): HA 4.428 4.428 4.371 0.057 RESID 9 (T): C 175.520 175.520 175.400 0.120 RESID 9 (T): CA 61.400 61.400 61.487 -0.087 RESID 9 (T): CB 69.140 69.140 68.703 0.437 RESID 9 (T): H 7.630 7.630 7.470 0.160 RESID 10 (G): N 108.890 108.890 111.658 -2.768 RESID 10 (G): C 174.070 174.070 173.826 0.244 RESID 10 (G): CA 45.460 45.460 45.596 -0.136 RESID 10 (G): H 7.810 7.810 8.129 -0.319 RESID 11 (K): N 121.600 121.600 121.038 0.562 RESID 11 (K): HA 4.361 4.361 4.441 -0.080 RESID 11 (K): C 175.940 175.940 176.063 -0.123 RESID 11 (K): CA 56.280 56.280 55.957 0.323 RESID 11 (K): CB 33.200 33.200 33.114 0.086 RESID 11 (K): H 7.280 7.280 7.587 -0.307 RESID 12 (T): N 120.440 120.440 120.492 -0.052 RESID 12 (T): HA 5.046 5.046 4.667 0.379 RESID 12 (T): C 174.320 174.320 174.764 -0.444 RESID 12 (T): CA 62.390 62.390 62.892 -0.503 RESID 12 (T): CB 69.910 69.910 69.488 0.422 RESID 12 (T): H 8.650 8.650 8.334 0.316 RESID 13 (I): N 127.110 127.110 122.162 4.948 RESID 13 (I): HA 4.544 4.544 4.810 -0.266 RESID 13 (I): C 175.220 175.220 174.492 0.728 RESID 13 (I): CA 59.980 59.980 59.444 0.536 RESID 13 (I): CB 40.950 40.950 41.813 -0.863 RESID 13 (I): H 9.450 9.450 9.075 0.375 RESID 14 (T): N 121.520 121.520 121.151 0.369 RESID 14 (T): HA 4.964 4.964 5.355 -0.391 RESID 14 (T): C 173.790 173.790 174.148 -0.358 RESID 14 (T): CA 61.940 61.940 61.679 0.261 RESID 14 (T): CB 69.650 69.650 69.806 -0.156 RESID 14 (T): H 8.710 8.710 8.286 0.424 RESID 15 (L): N 124.800 124.800 121.121 3.679 RESID 15 (L): HA 4.780 4.780 5.025 -0.245 RESID 15 (L): C 174.670 174.670 174.358 0.312 RESID 15 (L): CA 52.830 52.830 52.679 0.151 RESID 15 (L): CB 47.070 47.070 44.845 2.225 RESID 15 (L): H 8.710 8.710 8.666 0.044 RESID 16 (E): N 122.160 122.160 120.348 1.812 RESID 16 (E): HA 4.917 4.917 5.091 -0.174 RESID 16 (E): C 175.860 175.860 176.006 -0.146 RESID 16 (E): CA 54.820 54.820 55.521 -0.701 RESID 16 (E): CB 29.450 29.450 30.988 -1.538 RESID 16 (E): H 8.140 8.140 8.400 -0.260 RESID 17 (V): N 117.210 117.210 120.323 -3.113 RESID 17 (V): HA 4.714 4.714 4.930 -0.216 RESID 17 (V): C 174.160 174.160 174.580 -0.420 RESID 17 (V): CA 58.430 58.430 59.524 -1.094 RESID 17 (V): CB 36.400 36.400 35.078 1.322 RESID 17 (V): H 8.900 8.900 8.764 0.136 RESID 18 (E): N 118.990 118.990 121.994 -3.004 RESID 18 (E): HA 5.079 5.079 4.908 0.171 RESID 18 (E): C 176.160 176.160 175.185 0.975 RESID 18 (E): CA 52.720 52.720 52.467 0.253 RESID 18 (E): CB 30.310 30.310 30.448 -0.138 RESID 18 (E): H 8.640 8.640 8.750 -0.110 RESID 19 (P): HA 4.141 4.141 4.315 -0.174 RESID 19 (P): C 175.310 175.310 177.377 -2.067 RESID 19 (P): CA 65.470 65.470 65.296 0.174 RESID 19 (P): CB 31.950 31.950 31.862 0.088 RESID 20 (S): N 103.400 103.400 109.453 -6.053 RESID 20 (S): HA 4.370 4.370 4.288 0.082 RESID 20 (S): C 174.660 174.660 174.618 0.042 RESID 20 (S): CA 57.400 57.400 58.999 -1.599 RESID 20 (S): CB 63.370 63.370 62.156 1.214 RESID 20 (S): H 7.040 7.040 7.982 -0.942 RESID 21 (D): N 123.480 123.480 125.131 -1.651 RESID 21 (D): HA 4.695 4.695 4.606 0.089 RESID 21 (D): C 176.360 176.360 175.699 0.661 RESID 21 (D): CA 55.700 55.700 55.789 -0.089 RESID 21 (D): CB 40.800 40.800 41.239 -0.439 RESID 21 (D): H 8.030 8.030 7.727 0.303 RESID 22 (T): N 108.800 108.800 112.994 -4.194 RESID 22 (T): HA 4.920 4.920 5.154 -0.234 RESID 22 (T): C 176.750 176.750 176.129 0.621 RESID 22 (T): CA 59.690 59.690 60.339 -0.649 RESID 22 (T): CB 71.200 71.200 71.203 -0.003 RESID 22 (T): H 7.900 7.900 8.139 -0.239 RESID 23 (I): N 121.190 121.190 121.625 -0.435 RESID 23 (I): HA 3.657 3.657 3.813 -0.156 RESID 23 (I): C 179.040 179.040 177.767 1.273 RESID 23 (I): CA 62.260 62.260 62.653 -0.393 RESID 23 (I): CB 34.350 34.350 36.254 -1.904 RESID 23 (I): H 8.560 8.560 8.481 0.079 RESID 24 (E): N 120.830 120.830 121.356 -0.526 RESID 24 (E): HA 3.917 3.917 3.841 0.076 RESID 24 (E): C 178.640 178.640 178.631 0.009 RESID 24 (E): CA 60.220 60.220 60.193 0.027 RESID 24 (E): CB 28.280 28.280 29.425 -1.145 RESID 24 (E): H 9.760 9.760 8.172 1.588 RESID 25 (N): N 120.570 120.570 117.330 3.240 RESID 25 (N): HA 4.525 4.525 4.543 -0.018 RESID 25 (N): C 178.380 178.380 178.008 0.372 RESID 25 (N): CA 56.060 56.060 55.916 0.144 RESID 25 (N): CB 38.450 38.450 38.872 -0.422 RESID 25 (N): H 7.920 7.920 7.539 0.381 RESID 26 (V): N 121.710 121.710 120.879 0.831 RESID 26 (V): HA 3.397 3.397 3.618 -0.221 RESID 26 (V): C 177.950 177.950 177.840 0.110 RESID 26 (V): CA 67.660 67.660 66.780 0.880 RESID 26 (V): CB 30.840 30.840 31.204 -0.364 RESID 26 (V): H 8.070 8.070 8.382 -0.312 RESID 27 (K): N 118.860 118.860 118.853 0.007 RESID 27 (K): HA 4.580 4.580 4.050 0.530 RESID 27 (K): C 180.550 180.550 179.048 1.502 RESID 27 (K): CA 59.250 59.250 59.498 -0.248 RESID 27 (K): CB 33.730 33.730 32.199 1.531 RESID 27 (K): H 8.560 8.560 8.547 0.013 RESID 28 (A): N 123.440 123.440 121.851 1.589 RESID 28 (A): HA 4.160 4.160 4.350 -0.190 RESID 28 (A): C 180.300 180.300 178.976 1.324 RESID 28 (A): CA 55.370 55.370 54.294 1.076 RESID 28 (A): CB 17.710 17.710 18.618 -0.908 RESID 28 (A): H 8.060 8.060 8.341 -0.281 RESID 29 (K): N 119.940 119.940 119.828 0.112 RESID 29 (K): HA 4.207 4.207 4.070 0.137 RESID 29 (K): C 180.320 180.320 179.189 1.131 RESID 29 (K): CA 59.650 59.650 59.267 0.383 RESID 29 (K): CB 33.290 33.290 32.335 0.955 RESID 29 (K): H 7.850 7.850 7.651 0.199 RESID 30 (I): N 121.080 121.080 120.964 0.116 RESID 30 (I): HA 3.507 3.507 3.643 -0.136 RESID 30 (I): C 178.310 178.310 177.266 1.044 RESID 30 (I): CA 66.150 66.150 65.230 0.920 RESID 30 (I): CB 36.800 36.800 37.729 -0.929 RESID 30 (I): H 8.280 8.280 7.868 0.412 RESID 31 (Q): N 123.490 123.490 120.597 2.893 RESID 31 (Q): HA 3.829 3.829 4.045 -0.216 RESID 31 (Q): C 178.890 178.890 178.088 0.802 RESID 31 (Q): CA 60.000 60.000 59.051 0.949 RESID 31 (Q): CB 27.720 27.720 28.622 -0.902 RESID 31 (Q): H 8.580 8.580 8.078 0.502 RESID 32 (D): N 119.360 119.360 118.959 0.401 RESID 32 (D): HA 4.354 4.354 4.482 -0.128 RESID 32 (D): C 177.250 177.250 178.106 -0.856 RESID 32 (D): CA 57.190 57.190 56.408 0.782 RESID 32 (D): CB 40.580 40.580 40.896 -0.316 RESID 32 (D): H 8.010 8.010 8.208 -0.198 RESID 33 (K): N 115.130 115.130 117.911 -2.781 RESID 33 (K): HA 4.337 4.337 4.307 0.030 RESID 33 (K): C 177.870 177.870 177.865 0.005 RESID 33 (K): CA 58.050 58.050 58.628 -0.578 RESID 33 (K): CB 34.170 34.170 33.623 0.547 RESID 33 (K): H 7.430 7.430 7.631 -0.201 RESID 34 (E): N 113.870 113.870 113.726 0.144 RESID 34 (E): HA 4.625 4.625 4.530 0.095 RESID 34 (E): C 177.840 177.840 176.423 1.417 RESID 34 (E): CA 55.170 55.170 55.727 -0.557 RESID 34 (E): CB 32.660 32.660 32.129 0.531 RESID 34 (E): H 8.740 8.740 8.185 0.555 RESID 35 (G): N 108.650 108.650 109.079 -0.429 RESID 35 (G): C 173.960 173.960 174.579 -0.619 RESID 35 (G): CA 46.080 46.080 45.971 0.109 RESID 35 (G): H 8.530 8.530 7.768 0.762 RESID 36 (I): N 119.880 119.880 121.523 -1.643 RESID 36 (I): HA 4.445 4.445 4.245 0.200 RESID 36 (I): C 173.590 173.590 174.097 -0.507 RESID 36 (I): CA 57.750 57.750 58.181 -0.431 RESID 36 (I): CB 40.580 40.580 38.463 2.117 RESID 36 (I): H 6.150 6.150 7.607 -1.457 RESID 37 (P): HA 4.634 4.634 4.628 0.006 RESID 37 (P): C 176.940 176.940 176.320 0.620 RESID 37 (P): CA 61.660 61.660 61.355 0.305 RESID 37 (P): CB 31.850 31.850 31.205 0.645 RESID 38 (P): HA 4.117 4.117 4.205 -0.088 RESID 38 (P): C 178.320 178.320 177.797 0.523 RESID 38 (P): CA 66.260 66.260 65.574 0.686 RESID 38 (P): CB 32.890 32.890 31.781 1.109 RESID 39 (D): N 113.380 113.380 114.754 -1.374 RESID 39 (D): HA 4.430 4.430 4.374 0.056 RESID 39 (D): C 177.090 177.090 177.096 -0.006 RESID 39 (D): CA 55.640 55.640 56.590 -0.950 RESID 39 (D): CB 39.540 39.540 39.244 0.296 RESID 39 (D): H 8.550 8.550 8.658 -0.108 RESID 40 (Q): N 116.780 116.780 116.253 0.527 RESID 40 (Q): HA 4.464 4.464 4.474 -0.010 RESID 40 (Q): C 175.380 175.380 175.540 -0.160 RESID 40 (Q): CA 55.640 55.640 55.216 0.424 RESID 40 (Q): CB 30.140 30.140 29.430 0.710 RESID 40 (Q): H 7.820 7.820 7.852 -0.032 RESID 41 (Q): N 117.720 117.720 118.512 -0.792 RESID 41 (Q): HA 4.244 4.244 4.547 -0.303 RESID 41 (Q): C 176.300 176.300 175.608 0.692 RESID 41 (Q): CA 56.470 56.470 55.466 1.004 RESID 41 (Q): CB 31.650 31.650 30.483 1.167 RESID 41 (Q): H 7.480 7.480 7.345 0.135 RESID 42 (R): N 122.680 122.680 124.877 -2.197 RESID 42 (R): HA 4.500 4.500 4.655 -0.155 RESID 42 (R): C 174.050 174.050 173.916 0.134 RESID 42 (R): CA 55.050 55.050 54.970 0.080 RESID 42 (R): CB 31.750 31.750 33.507 -1.757 RESID 42 (R): H 8.530 8.530 8.831 -0.301 RESID 43 (L): N 124.040 124.040 126.882 -2.842 RESID 43 (L): C 175.290 175.290 175.548 -0.258 RESID 43 (L): CA 52.980 52.980 53.706 -0.727 RESID 43 (L): CB 45.790 45.790 44.608 1.182 RESID 43 (L): H 8.820 8.820 8.824 -0.004 RESID 44 (I): N 121.920 121.920 121.070 0.850 RESID 44 (I): HA 4.992 4.992 5.134 -0.142 RESID 44 (I): C 176.060 176.060 174.227 1.833 RESID 44 (I): CA 58.980 58.980 60.013 -1.033 RESID 44 (I): CB 41.420 41.420 42.676 -1.256 RESID 44 (I): H 9.030 9.030 8.838 0.192 RESID 45 (F): N 125.390 125.390 125.732 -0.342 RESID 45 (F): HA 5.045 5.045 5.108 -0.063 RESID 45 (F): C 174.470 174.470 174.666 -0.196 RESID 45 (F): CA 57.020 57.020 56.350 0.670 RESID 45 (F): CB 43.760 43.760 42.985 0.775 RESID 45 (F): H 8.830 8.830 8.857 -0.027 RESID 46 (A): N 132.200 132.200 130.716 1.484 RESID 46 (A): HA 3.690 3.690 3.708 -0.018 RESID 46 (A): C 177.290 177.290 177.416 -0.126 RESID 46 (A): CA 52.540 52.540 52.792 -0.252 RESID 46 (A): CB 16.570 16.570 16.519 0.051 RESID 46 (A): H 8.810 8.810 9.267 -0.457 RESID 47 (G): N 102.340 102.340 102.839 -0.499 RESID 47 (G): C 173.810 173.810 174.509 -0.699 RESID 47 (G): CA 45.350 45.350 45.175 0.175 RESID 47 (G): H 8.130 8.130 8.590 -0.460 RESID 48 (K): N 121.570 121.570 120.068 1.502 RESID 48 (K): HA 4.622 4.622 4.529 0.093 RESID 48 (K): C 174.700 174.700 175.412 -0.712 RESID 48 (K): CA 54.550 54.550 54.743 -0.194 RESID 48 (K): CB 34.530 34.530 34.743 -0.213 RESID 48 (K): H 7.980 7.980 7.997 -0.017 RESID 49 (Q): N 122.410 122.410 122.566 -0.156 RESID 49 (Q): HA 4.560 4.560 4.305 0.255 RESID 49 (Q): C 175.670 175.670 175.707 -0.037 RESID 49 (Q): CA 55.740 55.740 56.013 -0.273 RESID 49 (Q): CB 29.000 29.000 29.479 -0.479 RESID 49 (Q): H 8.600 8.600 8.564 0.036 RESID 50 (L): N 125.520 125.520 127.399 -1.879 RESID 50 (L): HA 4.090 4.090 4.374 -0.284 RESID 50 (L): C 176.660 176.660 175.664 0.996 RESID 50 (L): CA 54.240 54.240 53.648 0.592 RESID 50 (L): CB 41.570 41.570 41.620 -0.049 RESID 50 (L): H 8.530 8.530 8.686 -0.156 RESID 51 (E): N 122.940 122.940 124.609 -1.669 RESID 51 (E): HA 4.488 4.488 4.370 0.118 RESID 51 (E): C 175.870 175.870 176.795 -0.925 RESID 51 (E): CA 55.960 55.960 54.931 1.029 RESID 51 (E): CB 31.570 31.570 32.632 -1.062 RESID 51 (E): H 8.400 8.400 8.548 -0.148 RESID 52 (D): N 120.030 120.030 122.962 -2.932 RESID 52 (D): HA 4.359 4.359 4.469 -0.110 RESID 52 (D): C 177.330 177.330 178.477 -1.147 RESID 52 (D): CA 56.960 56.960 57.814 -0.854 RESID 52 (D): CB 40.850 40.850 40.556 0.293 RESID 52 (D): H 8.160 8.160 8.724 -0.564 RESID 53 (G): N 106.660 106.660 105.350 1.310 RESID 53 (G): C 174.870 174.870 174.570 0.300 RESID 53 (G): CA 45.170 45.170 45.349 -0.179 RESID 53 (G): H 9.390 9.390 8.439 0.951 RESID 54 (R): N 119.050 119.050 119.412 -0.362 RESID 54 (R): HA 4.695 4.695 4.687 0.008 RESID 54 (R): C 175.350 175.350 175.395 -0.045 RESID 54 (R): CA 54.390 54.390 53.408 0.982 RESID 54 (R): CB 32.650 32.650 33.101 -0.451 RESID 54 (R): H 7.460 7.460 7.499 -0.039 RESID 55 (T): N 108.400 108.400 112.330 -3.930 RESID 55 (T): HA 5.240 5.240 4.952 0.288 RESID 55 (T): C 176.560 176.560 176.239 0.321 RESID 55 (T): CA 59.690 59.690 60.855 -1.165 RESID 55 (T): CB 72.260 72.260 70.164 2.096 RESID 55 (T): H 8.730 8.730 8.836 -0.106 RESID 56 (L): N 117.920 117.920 121.872 -3.952 RESID 56 (L): HA 4.060 4.060 4.198 -0.138 RESID 56 (L): C 180.810 180.810 178.633 2.177 RESID 56 (L): CA 58.710 58.710 58.249 0.461 RESID 56 (L): CB 40.370 40.370 40.991 -0.621 RESID 56 (L): H 8.140 8.140 8.682 -0.542 RESID 57 (S): N 113.330 113.330 114.982 -1.652 RESID 57 (S): HA 4.370 4.370 4.054 0.316 RESID 57 (S): C 178.310 178.310 176.516 1.794 RESID 57 (S): CA 61.080 61.080 61.523 -0.443 RESID 57 (S): CB 62.530 62.530 62.695 -0.165 RESID 57 (S): H 8.470 8.470 7.715 0.755 RESID 58 (D): N 124.190 124.190 121.609 2.581 RESID 58 (D): HA 4.296 4.296 4.291 0.005 RESID 58 (D): C 177.400 177.400 177.030 0.370 RESID 58 (D): CA 57.180 57.180 56.625 0.555 RESID 58 (D): CB 40.100 40.100 40.466 -0.366 RESID 58 (D): H 7.930 7.930 7.841 0.089 RESID 59 (Y): N 115.510 115.510 115.165 0.345 RESID 59 (Y): HA 4.670 4.670 4.684 -0.014 RESID 59 (Y): C 174.700 174.700 174.756 -0.056 RESID 59 (Y): CA 58.250 58.250 56.995 1.255 RESID 59 (Y): CB 40.070 40.070 38.311 1.759 RESID 59 (Y): H 7.250 7.250 7.006 0.244 RESID 60 (N): N 115.900 115.900 115.617 0.283 RESID 60 (N): HA 4.355 4.355 4.399 -0.044 RESID 60 (N): C 174.340 174.340 174.652 -0.312 RESID 60 (N): CA 54.120 54.120 54.274 -0.154 RESID 60 (N): CB 37.410 37.410 36.505 0.905 RESID 60 (N): H 8.150 8.150 8.317 -0.167 RESID 61 (I): N 118.600 118.600 119.436 -0.836 RESID 61 (I): HA 3.393 3.393 3.822 -0.429 RESID 61 (I): C 174.610 174.610 175.354 -0.744 RESID 61 (I): CA 62.420 62.420 61.884 0.536 RESID 61 (I): CB 36.740 36.740 37.999 -1.259 RESID 61 (I): H 7.250 7.250 7.485 -0.235 RESID 62 (Q): N 124.740 124.740 124.892 -0.152 RESID 62 (Q): HA 4.506 4.506 4.817 -0.311 RESID 62 (Q): C 175.970 175.970 175.152 0.818 RESID 62 (Q): CA 53.660 53.660 53.577 0.083 RESID 62 (Q): CB 31.650 31.650 32.612 -0.962 RESID 62 (Q): H 7.610 7.610 8.208 -0.598 RESID 63 (K): N 120.300 120.300 119.679 0.621 RESID 63 (K): HA 4.001 4.001 4.140 -0.139 RESID 63 (K): C 175.810 175.810 176.710 -0.900 RESID 63 (K): CA 57.790 57.790 57.676 0.114 RESID 63 (K): CB 32.650 32.650 32.385 0.265 RESID 63 (K): H 8.490 8.490 8.457 0.033 RESID 64 (E): N 113.950 113.950 119.119 -5.169 RESID 64 (E): HA 3.465 3.465 3.941 -0.476 RESID 64 (E): C 175.250 175.250 175.922 -0.672 RESID 64 (E): CA 57.890 57.890 57.648 0.242 RESID 64 (E): CB 25.900 25.900 28.140 -2.240 RESID 64 (E): H 9.280 9.280 9.045 0.235 RESID 65 (S): N 114.730 114.730 115.384 -0.654 RESID 65 (S): HA 4.640 4.640 4.625 0.015 RESID 65 (S): C 172.160 172.160 173.815 -1.655 RESID 65 (S): CA 60.890 60.890 60.427 0.463 RESID 65 (S): CB 64.910 64.910 64.420 0.490 RESID 65 (S): H 7.670 7.670 7.442 0.228 RESID 66 (T): N 117.110 117.110 120.233 -3.123 RESID 66 (T): HA 5.270 5.270 5.285 -0.016 RESID 66 (T): C 173.950 173.950 174.374 -0.424 RESID 66 (T): CA 62.340 62.340 61.868 0.472 RESID 66 (T): CB 70.080 70.080 70.699 -0.619 RESID 66 (T): H 8.730 8.730 8.563 0.167 RESID 67 (L): N 127.110 127.110 127.303 -0.193 RESID 67 (L): HA 5.060 5.060 5.093 -0.033 RESID 67 (L): C 175.770 175.770 176.004 -0.234 RESID 67 (L): CA 53.900 53.900 53.898 0.002 RESID 67 (L): CB 44.260 44.260 44.003 0.257 RESID 67 (L): H 9.410 9.410 9.069 0.341 RESID 68 (H): N 118.380 118.380 119.476 -1.096 RESID 68 (H): HA 5.240 5.240 5.153 0.087 RESID 68 (H): C 173.150 173.150 174.619 -1.469 RESID 68 (H): CA 55.000 55.000 55.669 -0.669 RESID 68 (H): CB 30.530 30.530 30.579 -0.049 RESID 68 (H): H 9.230 9.230 9.097 0.133 RESID 69 (L): N 124.460 124.460 126.301 -1.841 RESID 69 (L): HA 5.190 5.190 5.289 -0.099 RESID 69 (L): C 175.270 175.270 174.800 0.470 RESID 69 (L): CA 53.890 53.890 53.913 -0.023 RESID 69 (L): CB 44.380 44.380 43.894 0.486 RESID 69 (L): H 8.340 8.340 8.565 -0.225 RESID 70 (V): N 126.940 126.940 125.837 1.103 RESID 70 (V): HA 4.350 4.350 4.353 -0.003 RESID 70 (V): C 174.000 174.000 174.552 -0.552 RESID 70 (V): CA 60.800 60.800 60.644 0.156 RESID 70 (V): CB 34.910 34.910 34.687 0.223 RESID 70 (V): H 9.200 9.200 9.154 0.046 RESID 71 (L): N 123.130 123.130 126.321 -3.191 RESID 71 (L): HA 5.060 5.060 5.052 0.008 RESID 71 (L): C 177.830 177.830 177.614 0.216 RESID 71 (L): CA 53.940 53.940 53.105 0.835 RESID 71 (L): CB 42.850 42.850 42.994 -0.144 RESID 71 (L): H 8.120 8.120 8.466 -0.346 RESID 72 (R): N 123.490 123.490 123.481 0.009 RESID 72 (R): HA 4.301 4.301 4.659 -0.358 RESID 72 (R): C 175.350 175.350 175.540 -0.190 RESID 72 (R): CA 55.610 55.610 55.112 0.498 RESID 72 (R): CB 31.350 31.350 32.074 -0.724 RESID 72 (R): H 8.580 8.580 8.222 0.358 N HA C CA CB H RESID 3 (I): -4.714 -0.128 -0.655 0.601 0.668 -0.236 RESID 4 (F): -2.118 0.319 0.062 -0.781 -0.378 0.398 RESID 5 (V): -1.289 -0.180 0.324 -0.330 0.003 0.059 RESID 6 (K): -1.473 0.262 0.567 0.119 -0.192 -0.240 RESID 7 (T): -2.658 0.573 1.193 -1.403 0.675 -0.235 RESID 8 (L): -1.829 0.016 1.507 0.668 -0.226 0.218 RESID 9 (T): -3.840 0.057 0.120 -0.087 0.437 0.160 RESID 10 (G): -2.768 ----- 0.244 -0.136 ----- -0.319 RESID 11 (K): 0.562 -0.080 -0.123 0.323 0.086 -0.307 RESID 12 (T): -0.052 0.379 -0.444 -0.503 0.422 0.316 RESID 13 (I): 4.948 -0.266 0.728 0.536 -0.863 0.375 RESID 14 (T): 0.369 -0.391 -0.358 0.261 -0.156 0.424 RESID 15 (L): 3.679 -0.245 0.312 0.151 2.225 0.044 RESID 16 (E): 1.812 -0.174 -0.146 -0.701 -1.538 -0.260 RESID 17 (V): -3.113 -0.216 -0.420 -1.094 1.322 0.136 RESID 18 (E): -3.004 0.171 0.975 0.253 -0.138 -0.110 RESID 19 (P): ----- -0.174 -2.067 0.174 0.088 ----- RESID 20 (S): -6.053 0.082 0.042 -1.599 1.214 -0.942 RESID 21 (D): -1.651 0.089 0.661 -0.089 -0.439 0.303 RESID 22 (T): -4.194 -0.234 0.621 -0.649 -0.003 -0.239 RESID 23 (I): -0.435 -0.156 1.273 -0.393 -1.904 0.079 RESID 24 (E): -0.526 0.076 0.009 0.027 -1.145 1.588 RESID 25 (N): 3.240 -0.018 0.372 0.144 -0.422 0.381 RESID 26 (V): 0.831 -0.221 0.110 0.880 -0.364 -0.312 RESID 27 (K): 0.007 0.530 1.502 -0.248 1.531 0.013 RESID 28 (A): 1.589 -0.190 1.324 1.076 -0.908 -0.281 RESID 29 (K): 0.112 0.137 1.131 0.383 0.955 0.199 RESID 30 (I): 0.116 -0.136 1.044 0.920 -0.929 0.412 RESID 31 (Q): 2.893 -0.216 0.802 0.949 -0.902 0.502 RESID 32 (D): 0.401 -0.128 -0.856 0.782 -0.316 -0.198 RESID 33 (K): -2.781 0.030 0.005 -0.578 0.547 -0.201 RESID 34 (E): 0.144 0.095 1.417 -0.557 0.531 0.555 RESID 35 (G): -0.429 ----- -0.619 0.109 ----- 0.762 RESID 36 (I): -1.643 0.200 -0.507 -0.431 2.117 -1.457 RESID 37 (P): ----- 0.006 0.620 0.305 0.645 ----- RESID 38 (P): ----- -0.088 0.523 0.686 1.109 ----- RESID 39 (D): -1.374 0.056 -0.006 -0.950 0.296 -0.108 RESID 40 (Q): 0.527 -0.010 -0.160 0.424 0.710 -0.032 RESID 41 (Q): -0.792 -0.303 0.692 1.004 1.167 0.135 RESID 42 (R): -2.197 -0.155 0.134 0.080 -1.757 -0.301 RESID 43 (L): -2.842 ----- -0.258 -0.727 1.182 -0.004 RESID 44 (I): 0.850 -0.142 1.833 -1.033 -1.256 0.192 RESID 45 (F): -0.342 -0.063 -0.196 0.670 0.775 -0.027 RESID 46 (A): 1.484 -0.018 -0.126 -0.252 0.051 -0.457 RESID 47 (G): -0.499 ----- -0.699 0.175 ----- -0.460 RESID 48 (K): 1.502 0.093 -0.712 -0.194 -0.213 -0.017 RESID 49 (Q): -0.156 0.255 -0.037 -0.273 -0.479 0.036 RESID 50 (L): -1.879 -0.284 0.996 0.592 -0.049 -0.156 RESID 51 (E): -1.669 0.118 -0.925 1.029 -1.062 -0.148 RESID 52 (D): -2.932 -0.110 -1.147 -0.854 0.293 -0.564 RESID 53 (G): 1.310 ----- 0.300 -0.179 ----- 0.951 RESID 54 (R): -0.362 0.008 -0.045 0.982 -0.451 -0.039 RESID 55 (T): -3.930 0.288 0.321 -1.165 2.096 -0.106 RESID 56 (L): -3.952 -0.138 2.177 0.461 -0.621 -0.542 RESID 57 (S): -1.652 0.316 1.794 -0.443 -0.165 0.755 RESID 58 (D): 2.581 0.005 0.370 0.555 -0.366 0.089 RESID 59 (Y): 0.345 -0.014 -0.056 1.255 1.759 0.244 RESID 60 (N): 0.283 -0.044 -0.312 -0.154 0.905 -0.167 RESID 61 (I): -0.836 -0.429 -0.744 0.536 -1.259 -0.235 RESID 62 (Q): -0.152 -0.311 0.818 0.083 -0.962 -0.598 RESID 63 (K): 0.621 -0.139 -0.900 0.114 0.265 0.033 RESID 64 (E): -5.169 -0.476 -0.672 0.242 -2.240 0.235 RESID 65 (S): -0.654 0.015 -1.655 0.463 0.490 0.228 RESID 66 (T): -3.123 -0.016 -0.424 0.472 -0.619 0.167 RESID 67 (L): -0.193 -0.033 -0.234 0.002 0.257 0.341 RESID 68 (H): -1.096 0.087 -1.469 -0.669 -0.049 0.133 RESID 69 (L): -1.841 -0.099 0.470 -0.023 0.486 -0.225 RESID 70 (V): 1.103 -0.003 -0.552 0.156 0.223 0.046 RESID 71 (L): -3.191 0.008 0.216 0.835 -0.144 -0.346 RESID 72 (R): 0.009 -0.358 -0.190 0.498 -0.724 0.358 DATA CS_STAT_INFO N RMS: 2.260 ppm Count: 68 Average Difference: 0.786 +/- 2.135 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 74 Average Difference: -0.006 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 71 Average Difference: -0.163 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 0.637 ppm Count: 71 Average Difference: -0.056 +/- 0.639 ppm DATA CS_STAT_INFO CB RMS: 0.940 ppm Count: 67 Average Difference: -0.030 +/- 0.947 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 68 Average Difference: -0.023 +/- 0.435 ppm ############################################################################ For conformer 283: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.123 2.097 RESID 2 (Q): HA 5.249 5.249 5.380 -0.131 RESID 2 (Q): C 175.920 175.920 175.971 -0.051 RESID 2 (Q): CA 55.080 55.080 55.156 -0.076 RESID 2 (Q): CB 30.760 30.760 29.944 0.817 RESID 2 (Q): H 8.900 8.900 8.403 0.497 RESID 3 (I): N 115.340 115.340 115.625 -0.285 RESID 3 (I): HA 4.213 4.213 4.271 -0.058 RESID 3 (I): C 172.450 172.450 173.658 -1.208 RESID 3 (I): CA 59.570 59.570 59.077 0.493 RESID 3 (I): CB 42.210 42.210 41.886 0.324 RESID 3 (I): H 8.320 8.320 8.800 -0.480 RESID 4 (F): N 118.110 118.110 119.128 -1.018 RESID 4 (F): HA 5.630 5.630 5.667 -0.037 RESID 4 (F): C 175.320 175.320 174.811 0.509 RESID 4 (F): CA 55.210 55.210 55.000 0.210 RESID 4 (F): CB 41.480 41.480 42.300 -0.820 RESID 4 (F): H 8.610 8.610 8.546 0.064 RESID 5 (V): N 121.000 121.000 121.316 -0.316 RESID 5 (V): HA 4.725 4.725 4.893 -0.168 RESID 5 (V): C 174.870 174.870 174.365 0.505 RESID 5 (V): CA 60.620 60.620 61.059 -0.439 RESID 5 (V): CB 34.230 34.230 35.628 -1.398 RESID 5 (V): H 9.300 9.300 9.400 -0.100 RESID 6 (K): N 127.520 127.520 128.351 -0.831 RESID 6 (K): HA 5.367 5.367 5.356 0.011 RESID 6 (K): C 177.140 177.140 176.168 0.972 RESID 6 (K): CA 54.520 54.520 53.805 0.715 RESID 6 (K): CB 35.050 35.050 34.938 0.112 RESID 6 (K): H 8.820 8.820 9.156 -0.336 RESID 7 (T): N 115.400 115.400 118.233 -2.833 RESID 7 (T): HA 4.970 4.970 4.793 0.177 RESID 7 (T): C 176.910 176.910 176.822 0.088 RESID 7 (T): CA 60.470 60.470 60.206 0.264 RESID 7 (T): CB 70.630 70.630 70.894 -0.264 RESID 7 (T): H 8.730 8.730 8.949 -0.219 RESID 8 (L): N 121.330 121.330 120.073 1.257 RESID 8 (L): HA 4.310 4.310 4.433 -0.123 RESID 8 (L): C 178.800 178.800 177.203 1.597 RESID 8 (L): CA 57.580 57.580 57.531 0.049 RESID 8 (L): CB 41.970 41.970 41.504 0.466 RESID 8 (L): H 9.100 9.100 8.647 0.453 RESID 9 (T): N 105.590 105.590 110.031 -4.441 RESID 9 (T): HA 4.428 4.428 4.381 0.047 RESID 9 (T): C 175.520 175.520 175.830 -0.310 RESID 9 (T): CA 61.400 61.400 61.533 -0.133 RESID 9 (T): CB 69.140 69.140 69.486 -0.346 RESID 9 (T): H 7.630 7.630 7.649 -0.019 RESID 10 (G): N 108.890 108.890 111.899 -3.009 RESID 10 (G): C 174.070 174.070 173.766 0.304 RESID 10 (G): CA 45.460 45.460 45.127 0.333 RESID 10 (G): H 7.810 7.810 8.307 -0.497 RESID 11 (K): N 121.600 121.600 121.432 0.168 RESID 11 (K): HA 4.361 4.361 4.401 -0.040 RESID 11 (K): C 175.940 175.940 175.692 0.248 RESID 11 (K): CA 56.280 56.280 56.153 0.127 RESID 11 (K): CB 33.200 33.200 33.924 -0.724 RESID 11 (K): H 7.280 7.280 7.940 -0.660 RESID 12 (T): N 120.440 120.440 119.934 0.506 RESID 12 (T): HA 5.046 5.046 5.205 -0.159 RESID 12 (T): C 174.320 174.320 174.217 0.103 RESID 12 (T): CA 62.390 62.390 61.578 0.812 RESID 12 (T): CB 69.910 69.910 70.042 -0.132 RESID 12 (T): H 8.650 8.650 8.279 0.371 RESID 13 (I): N 127.110 127.110 128.278 -1.168 RESID 13 (I): HA 4.544 4.544 4.502 0.042 RESID 13 (I): C 175.220 175.220 174.824 0.396 RESID 13 (I): CA 59.980 59.980 60.374 -0.394 RESID 13 (I): CB 40.950 40.950 40.916 0.034 RESID 13 (I): H 9.450 9.450 9.185 0.265 RESID 14 (T): N 121.520 121.520 120.426 1.094 RESID 14 (T): HA 4.964 4.964 5.224 -0.260 RESID 14 (T): C 173.790 173.790 174.015 -0.225 RESID 14 (T): CA 61.940 61.940 61.145 0.795 RESID 14 (T): CB 69.650 69.650 69.667 -0.017 RESID 14 (T): H 8.710 8.710 8.429 0.281 RESID 15 (L): N 124.800 124.800 128.880 -4.080 RESID 15 (L): HA 4.780 4.780 4.702 0.078 RESID 15 (L): C 174.670 174.670 175.272 -0.602 RESID 15 (L): CA 52.830 52.830 53.912 -1.082 RESID 15 (L): CB 47.070 47.070 45.517 1.554 RESID 15 (L): H 8.710 8.710 9.114 -0.404 RESID 16 (E): N 122.160 122.160 124.120 -1.960 RESID 16 (E): HA 4.917 4.917 4.842 0.075 RESID 16 (E): C 175.860 175.860 175.522 0.338 RESID 16 (E): CA 54.820 54.820 55.301 -0.481 RESID 16 (E): CB 29.450 29.450 29.761 -0.311 RESID 16 (E): H 8.140 8.140 8.705 -0.565 RESID 17 (V): N 117.210 117.210 121.979 -4.769 RESID 17 (V): HA 4.714 4.714 4.720 -0.006 RESID 17 (V): C 174.160 174.160 174.528 -0.368 RESID 17 (V): CA 58.430 58.430 59.687 -1.257 RESID 17 (V): CB 36.400 36.400 35.455 0.945 RESID 17 (V): H 8.900 8.900 8.709 0.191 RESID 18 (E): N 118.990 118.990 121.093 -2.103 RESID 18 (E): HA 5.079 5.079 4.680 0.399 RESID 18 (E): C 176.160 176.160 175.686 0.474 RESID 18 (E): CA 52.720 52.720 53.639 -0.919 RESID 18 (E): CB 30.310 30.310 30.526 -0.216 RESID 18 (E): H 8.640 8.640 8.684 -0.044 RESID 19 (P): HA 4.141 4.141 4.388 -0.247 RESID 19 (P): C 175.310 175.310 176.732 -1.422 RESID 19 (P): CA 65.470 65.470 64.791 0.679 RESID 19 (P): CB 31.950 31.950 31.863 0.087 RESID 20 (S): N 103.400 103.400 111.627 -8.227 RESID 20 (S): HA 4.370 4.370 4.480 -0.110 RESID 20 (S): C 174.660 174.660 174.208 0.452 RESID 20 (S): CA 57.400 57.400 58.637 -1.237 RESID 20 (S): CB 63.370 63.370 63.160 0.210 RESID 20 (S): H 7.040 7.040 8.355 -1.315 RESID 21 (D): N 123.480 123.480 123.415 0.065 RESID 21 (D): HA 4.695 4.695 4.848 -0.153 RESID 21 (D): C 176.360 176.360 175.636 0.724 RESID 21 (D): CA 55.700 55.700 54.916 0.784 RESID 21 (D): CB 40.800 40.800 42.235 -1.435 RESID 21 (D): H 8.030 8.030 7.537 0.493 RESID 22 (T): N 108.800 108.800 112.433 -3.633 RESID 22 (T): HA 4.920 4.920 4.959 -0.039 RESID 22 (T): C 176.750 176.750 176.205 0.545 RESID 22 (T): CA 59.690 59.690 61.593 -1.903 RESID 22 (T): CB 71.200 71.200 70.237 0.963 RESID 22 (T): H 7.900 7.900 8.289 -0.389 RESID 23 (I): N 121.190 121.190 122.138 -0.948 RESID 23 (I): HA 3.657 3.657 3.896 -0.239 RESID 23 (I): C 179.040 179.040 177.829 1.211 RESID 23 (I): CA 62.260 62.260 62.455 -0.195 RESID 23 (I): CB 34.350 34.350 36.458 -2.108 RESID 23 (I): H 8.560 8.560 8.593 -0.033 RESID 24 (E): N 120.830 120.830 121.209 -0.379 RESID 24 (E): HA 3.917 3.917 3.934 -0.017 RESID 24 (E): C 178.640 178.640 178.230 0.410 RESID 24 (E): CA 60.220 60.220 60.078 0.142 RESID 24 (E): CB 28.280 28.280 29.174 -0.894 RESID 24 (E): H 9.760 9.760 8.187 1.573 RESID 25 (N): N 120.570 120.570 117.917 2.653 RESID 25 (N): HA 4.525 4.525 4.466 0.059 RESID 25 (N): C 178.380 178.380 177.741 0.639 RESID 25 (N): CA 56.060 56.060 56.245 -0.185 RESID 25 (N): CB 38.450 38.450 38.605 -0.155 RESID 25 (N): H 7.920 7.920 7.481 0.439 RESID 26 (V): N 121.710 121.710 119.909 1.801 RESID 26 (V): HA 3.397 3.397 3.566 -0.169 RESID 26 (V): C 177.950 177.950 178.077 -0.127 RESID 26 (V): CA 67.660 67.660 66.328 1.332 RESID 26 (V): CB 30.840 30.840 30.959 -0.119 RESID 26 (V): H 8.070 8.070 7.931 0.139 RESID 27 (K): N 118.860 118.860 119.450 -0.590 RESID 27 (K): HA 4.580 4.580 4.106 0.474 RESID 27 (K): C 180.550 180.550 179.267 1.283 RESID 27 (K): CA 59.250 59.250 59.624 -0.374 RESID 27 (K): CB 33.730 33.730 32.276 1.454 RESID 27 (K): H 8.560 8.560 8.414 0.146 RESID 28 (A): N 123.440 123.440 121.351 2.089 RESID 28 (A): HA 4.160 4.160 4.166 -0.006 RESID 28 (A): C 180.300 180.300 179.445 0.855 RESID 28 (A): CA 55.370 55.370 54.739 0.631 RESID 28 (A): CB 17.710 17.710 18.377 -0.666 RESID 28 (A): H 8.060 8.060 8.499 -0.439 RESID 29 (K): N 119.940 119.940 118.415 1.525 RESID 29 (K): HA 4.207 4.207 4.054 0.153 RESID 29 (K): C 180.320 180.320 178.645 1.675 RESID 29 (K): CA 59.650 59.650 59.324 0.326 RESID 29 (K): CB 33.290 33.290 32.178 1.112 RESID 29 (K): H 7.850 7.850 7.684 0.166 RESID 30 (I): N 121.080 121.080 119.544 1.536 RESID 30 (I): HA 3.507 3.507 3.864 -0.357 RESID 30 (I): C 178.310 178.310 177.711 0.599 RESID 30 (I): CA 66.150 66.150 64.091 2.059 RESID 30 (I): CB 36.800 36.800 37.104 -0.304 RESID 30 (I): H 8.280 8.280 7.701 0.579 RESID 31 (Q): N 123.490 123.490 121.561 1.929 RESID 31 (Q): HA 3.829 3.829 4.061 -0.232 RESID 31 (Q): C 178.890 178.890 178.532 0.358 RESID 31 (Q): CA 60.000 60.000 59.447 0.553 RESID 31 (Q): CB 27.720 27.720 28.504 -0.784 RESID 31 (Q): H 8.580 8.580 8.326 0.254 RESID 32 (D): N 119.360 119.360 118.566 0.794 RESID 32 (D): HA 4.354 4.354 4.432 -0.078 RESID 32 (D): C 177.250 177.250 177.761 -0.511 RESID 32 (D): CA 57.190 57.190 56.487 0.703 RESID 32 (D): CB 40.580 40.580 40.818 -0.238 RESID 32 (D): H 8.010 8.010 8.049 -0.039 RESID 33 (K): N 115.130 115.130 119.152 -4.022 RESID 33 (K): HA 4.337 4.337 4.317 0.020 RESID 33 (K): C 177.870 177.870 178.231 -0.361 RESID 33 (K): CA 58.050 58.050 57.913 0.137 RESID 33 (K): CB 34.170 34.170 33.336 0.834 RESID 33 (K): H 7.430 7.430 7.424 0.006 RESID 34 (E): N 113.870 113.870 115.656 -1.786 RESID 34 (E): HA 4.625 4.625 4.436 0.189 RESID 34 (E): C 177.840 177.840 177.444 0.396 RESID 34 (E): CA 55.170 55.170 56.205 -1.035 RESID 34 (E): CB 32.660 32.660 31.715 0.945 RESID 34 (E): H 8.740 8.740 8.301 0.439 RESID 35 (G): N 108.650 108.650 108.992 -0.342 RESID 35 (G): C 173.960 173.960 174.111 -0.151 RESID 35 (G): CA 46.080 46.080 45.630 0.450 RESID 35 (G): H 8.530 8.530 8.251 0.279 RESID 36 (I): N 119.880 119.880 121.092 -1.212 RESID 36 (I): HA 4.445 4.445 4.315 0.130 RESID 36 (I): C 173.590 173.590 173.949 -0.359 RESID 36 (I): CA 57.750 57.750 57.609 0.141 RESID 36 (I): CB 40.580 40.580 38.945 1.635 RESID 36 (I): H 6.150 6.150 7.442 -1.292 RESID 37 (P): HA 4.634 4.634 4.546 0.088 RESID 37 (P): C 176.940 176.940 176.338 0.602 RESID 37 (P): CA 61.660 61.660 61.935 -0.275 RESID 37 (P): CB 31.850 31.850 31.133 0.717 RESID 38 (P): HA 4.117 4.117 4.167 -0.050 RESID 38 (P): C 178.320 178.320 177.730 0.590 RESID 38 (P): CA 66.260 66.260 65.500 0.760 RESID 38 (P): CB 32.890 32.890 31.659 1.231 RESID 39 (D): N 113.380 113.380 115.413 -2.033 RESID 39 (D): HA 4.430 4.430 4.399 0.031 RESID 39 (D): C 177.090 177.090 177.050 0.040 RESID 39 (D): CA 55.640 55.640 56.401 -0.761 RESID 39 (D): CB 39.540 39.540 39.369 0.171 RESID 39 (D): H 8.550 8.550 8.808 -0.258 RESID 40 (Q): N 116.780 116.780 117.350 -0.570 RESID 40 (Q): HA 4.464 4.464 4.550 -0.086 RESID 40 (Q): C 175.380 175.380 175.705 -0.325 RESID 40 (Q): CA 55.640 55.640 55.591 0.049 RESID 40 (Q): CB 30.140 30.140 31.013 -0.873 RESID 40 (Q): H 7.820 7.820 8.024 -0.204 RESID 41 (Q): N 117.720 117.720 119.833 -2.113 RESID 41 (Q): HA 4.244 4.244 4.348 -0.104 RESID 41 (Q): C 176.300 176.300 175.419 0.881 RESID 41 (Q): CA 56.470 56.470 56.120 0.350 RESID 41 (Q): CB 31.650 31.650 29.514 2.136 RESID 41 (Q): H 7.480 7.480 7.378 0.102 RESID 42 (R): N 122.680 122.680 126.579 -3.899 RESID 42 (R): HA 4.500 4.500 4.613 -0.113 RESID 42 (R): C 174.050 174.050 174.261 -0.211 RESID 42 (R): CA 55.050 55.050 54.793 0.257 RESID 42 (R): CB 31.750 31.750 32.524 -0.774 RESID 42 (R): H 8.530 8.530 8.835 -0.305 RESID 43 (L): N 124.040 124.040 126.562 -2.522 RESID 43 (L): C 175.290 175.290 175.639 -0.349 RESID 43 (L): CA 52.980 52.980 53.974 -0.994 RESID 43 (L): CB 45.790 45.790 43.935 1.855 RESID 43 (L): H 8.820 8.820 8.770 0.050 RESID 44 (I): N 121.920 121.920 119.730 2.190 RESID 44 (I): HA 4.992 4.992 4.757 0.235 RESID 44 (I): C 176.060 176.060 174.763 1.297 RESID 44 (I): CA 58.980 58.980 60.798 -1.818 RESID 44 (I): CB 41.420 41.420 41.502 -0.082 RESID 44 (I): H 9.030 9.030 8.824 0.206 RESID 45 (F): N 125.390 125.390 128.370 -2.980 RESID 45 (F): HA 5.045 5.045 4.903 0.142 RESID 45 (F): C 174.470 174.470 175.566 -1.096 RESID 45 (F): CA 57.020 57.020 58.191 -1.171 RESID 45 (F): CB 43.760 43.760 41.880 1.880 RESID 45 (F): H 8.830 8.830 8.139 0.691 RESID 46 (A): N 132.200 132.200 122.196 10.004 RESID 46 (A): HA 3.690 3.690 4.531 -0.841 RESID 46 (A): C 177.290 177.290 177.280 0.010 RESID 46 (A): CA 52.540 52.540 50.876 1.665 RESID 46 (A): CB 16.570 16.570 17.505 -0.935 RESID 46 (A): H 8.810 8.810 8.438 0.372 RESID 47 (G): N 102.340 102.340 106.696 -4.356 RESID 47 (G): C 173.810 173.810 173.596 0.214 RESID 47 (G): CA 45.350 45.350 45.191 0.159 RESID 47 (G): H 8.130 8.130 8.160 -0.030 RESID 48 (K): N 121.570 121.570 121.477 0.093 RESID 48 (K): HA 4.622 4.622 4.537 0.085 RESID 48 (K): C 174.700 174.700 175.294 -0.594 RESID 48 (K): CA 54.550 54.550 55.105 -0.555 RESID 48 (K): CB 34.530 34.530 34.029 0.501 RESID 48 (K): H 7.980 7.980 7.587 0.393 RESID 49 (Q): N 122.410 122.410 122.549 -0.139 RESID 49 (Q): HA 4.560 4.560 4.471 0.089 RESID 49 (Q): C 175.670 175.670 175.243 0.427 RESID 49 (Q): CA 55.740 55.740 56.192 -0.452 RESID 49 (Q): CB 29.000 29.000 29.102 -0.102 RESID 49 (Q): H 8.600 8.600 8.453 0.147 RESID 50 (L): N 125.520 125.520 124.194 1.326 RESID 50 (L): HA 4.090 4.090 4.222 -0.132 RESID 50 (L): C 176.660 176.660 176.852 -0.192 RESID 50 (L): CA 54.240 54.240 54.420 -0.180 RESID 50 (L): CB 41.570 41.570 42.164 -0.594 RESID 50 (L): H 8.530 8.530 8.421 0.110 RESID 51 (E): N 122.940 122.940 122.710 0.230 RESID 51 (E): HA 4.488 4.488 4.540 -0.052 RESID 51 (E): C 175.870 175.870 176.904 -1.034 RESID 51 (E): CA 55.960 55.960 55.116 0.844 RESID 51 (E): CB 31.570 31.570 30.710 0.859 RESID 51 (E): H 8.400 8.400 8.499 -0.099 RESID 52 (D): N 120.030 120.030 125.346 -5.316 RESID 52 (D): HA 4.359 4.359 4.387 -0.028 RESID 52 (D): C 177.330 177.330 177.219 0.111 RESID 52 (D): CA 56.960 56.960 57.258 -0.298 RESID 52 (D): CB 40.850 40.850 40.826 0.024 RESID 52 (D): H 8.160 8.160 8.775 -0.615 RESID 53 (G): N 106.660 106.660 105.204 1.456 RESID 53 (G): C 174.870 174.870 174.204 0.666 RESID 53 (G): CA 45.170 45.170 44.715 0.455 RESID 53 (G): H 9.390 9.390 8.408 0.982 RESID 54 (R): N 119.050 119.050 120.526 -1.476 RESID 54 (R): HA 4.695 4.695 4.746 -0.051 RESID 54 (R): C 175.350 175.350 175.326 0.024 RESID 54 (R): CA 54.390 54.390 54.482 -0.092 RESID 54 (R): CB 32.650 32.650 33.633 -0.983 RESID 54 (R): H 7.460 7.460 7.556 -0.096 RESID 55 (T): N 108.400 108.400 111.525 -3.125 RESID 55 (T): HA 5.240 5.240 5.028 0.212 RESID 55 (T): C 176.560 176.560 176.139 0.421 RESID 55 (T): CA 59.690 59.690 60.353 -0.663 RESID 55 (T): CB 72.260 72.260 70.833 1.427 RESID 55 (T): H 8.730 8.730 9.081 -0.351 RESID 56 (L): N 117.920 117.920 121.588 -3.668 RESID 56 (L): HA 4.060 4.060 3.949 0.111 RESID 56 (L): C 180.810 180.810 179.020 1.790 RESID 56 (L): CA 58.710 58.710 58.419 0.291 RESID 56 (L): CB 40.370 40.370 41.477 -1.107 RESID 56 (L): H 8.140 8.140 8.538 -0.398 RESID 57 (S): N 113.330 113.330 114.551 -1.221 RESID 57 (S): HA 4.370 4.370 4.184 0.186 RESID 57 (S): C 178.310 178.310 176.764 1.546 RESID 57 (S): CA 61.080 61.080 61.801 -0.721 RESID 57 (S): CB 62.530 62.530 62.459 0.071 RESID 57 (S): H 8.470 8.470 8.110 0.360 RESID 58 (D): N 124.190 124.190 120.603 3.587 RESID 58 (D): HA 4.296 4.296 4.311 -0.015 RESID 58 (D): C 177.400 177.400 176.448 0.952 RESID 58 (D): CA 57.180 57.180 56.301 0.879 RESID 58 (D): CB 40.100 40.100 40.350 -0.251 RESID 58 (D): H 7.930 7.930 7.734 0.196 RESID 59 (Y): N 115.510 115.510 115.881 -0.371 RESID 59 (Y): HA 4.670 4.670 4.626 0.044 RESID 59 (Y): C 174.700 174.700 174.607 0.093 RESID 59 (Y): CA 58.250 58.250 57.048 1.202 RESID 59 (Y): CB 40.070 40.070 38.680 1.390 RESID 59 (Y): H 7.250 7.250 7.297 -0.047 RESID 60 (N): N 115.900 115.900 116.706 -0.806 RESID 60 (N): HA 4.355 4.355 4.383 -0.028 RESID 60 (N): C 174.340 174.340 174.437 -0.097 RESID 60 (N): CA 54.120 54.120 54.481 -0.361 RESID 60 (N): CB 37.410 37.410 36.691 0.719 RESID 60 (N): H 8.150 8.150 8.165 -0.015 RESID 61 (I): N 118.600 118.600 119.474 -0.874 RESID 61 (I): HA 3.393 3.393 3.921 -0.528 RESID 61 (I): C 174.610 174.610 174.937 -0.327 RESID 61 (I): CA 62.420 62.420 61.151 1.268 RESID 61 (I): CB 36.740 36.740 37.776 -1.036 RESID 61 (I): H 7.250 7.250 7.637 -0.387 RESID 62 (Q): N 124.740 124.740 125.054 -0.314 RESID 62 (Q): HA 4.506 4.506 4.872 -0.366 RESID 62 (Q): C 175.970 175.970 175.432 0.538 RESID 62 (Q): CA 53.660 53.660 53.149 0.511 RESID 62 (Q): CB 31.650 31.650 32.310 -0.660 RESID 62 (Q): H 7.610 7.610 7.763 -0.153 RESID 63 (K): N 120.300 120.300 120.226 0.074 RESID 63 (K): HA 4.001 4.001 4.093 -0.092 RESID 63 (K): C 175.810 175.810 177.449 -1.639 RESID 63 (K): CA 57.790 57.790 57.747 0.043 RESID 63 (K): CB 32.650 32.650 31.973 0.677 RESID 63 (K): H 8.490 8.490 8.606 -0.116 RESID 64 (E): N 113.950 113.950 120.042 -6.092 RESID 64 (E): HA 3.465 3.465 3.342 0.123 RESID 64 (E): C 175.250 175.250 176.281 -1.031 RESID 64 (E): CA 57.890 57.890 57.356 0.534 RESID 64 (E): CB 25.900 25.900 28.518 -2.618 RESID 64 (E): H 9.280 9.280 8.424 0.856 RESID 65 (S): N 114.730 114.730 114.566 0.164 RESID 65 (S): HA 4.640 4.640 4.527 0.113 RESID 65 (S): C 172.160 172.160 173.514 -1.354 RESID 65 (S): CA 60.890 60.890 60.518 0.372 RESID 65 (S): CB 64.910 64.910 64.381 0.529 RESID 65 (S): H 7.670 7.670 7.298 0.372 RESID 66 (T): N 117.110 117.110 119.291 -2.181 RESID 66 (T): HA 5.270 5.270 5.267 0.003 RESID 66 (T): C 173.950 173.950 174.390 -0.440 RESID 66 (T): CA 62.340 62.340 61.822 0.518 RESID 66 (T): CB 70.080 70.080 70.647 -0.567 RESID 66 (T): H 8.730 8.730 8.628 0.102 RESID 67 (L): N 127.110 127.110 127.168 -0.058 RESID 67 (L): HA 5.060 5.060 5.074 -0.014 RESID 67 (L): C 175.770 175.770 175.313 0.457 RESID 67 (L): CA 53.900 53.900 53.909 -0.009 RESID 67 (L): CB 44.260 44.260 44.767 -0.507 RESID 67 (L): H 9.410 9.410 9.238 0.172 RESID 68 (H): N 118.380 118.380 122.346 -3.966 RESID 68 (H): HA 5.240 5.240 5.348 -0.108 RESID 68 (H): C 173.150 173.150 173.453 -0.303 RESID 68 (H): CA 55.000 55.000 54.481 0.519 RESID 68 (H): CB 30.530 30.530 32.606 -2.076 RESID 68 (H): H 9.230 9.230 9.235 -0.005 RESID 69 (L): N 124.460 124.460 129.577 -5.117 RESID 69 (L): HA 5.190 5.190 5.191 -0.001 RESID 69 (L): C 175.270 175.270 174.110 1.160 RESID 69 (L): CA 53.890 53.890 53.078 0.812 RESID 69 (L): CB 44.380 44.380 44.505 -0.125 RESID 69 (L): H 8.340 8.340 7.997 0.343 RESID 70 (V): N 126.940 126.940 121.522 5.418 RESID 70 (V): HA 4.350 4.350 4.631 -0.281 RESID 70 (V): C 174.000 174.000 173.719 0.281 RESID 70 (V): CA 60.800 60.800 59.325 1.476 RESID 70 (V): CB 34.910 34.910 35.968 -1.058 RESID 70 (V): H 9.200 9.200 9.144 0.056 RESID 71 (L): N 123.130 123.130 124.178 -1.048 RESID 71 (L): HA 5.060 5.060 4.798 0.262 RESID 71 (L): C 177.830 177.830 177.385 0.445 RESID 71 (L): CA 53.940 53.940 53.523 0.417 RESID 71 (L): CB 42.850 42.850 41.841 1.009 RESID 71 (L): H 8.120 8.120 8.542 -0.422 RESID 72 (R): N 123.490 123.490 127.286 -3.796 RESID 72 (R): HA 4.301 4.301 4.325 -0.024 RESID 72 (R): C 175.350 175.350 175.171 0.179 RESID 72 (R): CA 55.610 55.610 56.363 -0.753 RESID 72 (R): CB 31.350 31.350 29.579 1.771 RESID 72 (R): H 8.580 8.580 8.196 0.384 N HA C CA CB H RESID 3 (I): -0.285 -0.058 -1.208 0.493 0.324 -0.480 RESID 4 (F): -1.018 -0.037 0.509 0.210 -0.820 0.064 RESID 5 (V): -0.316 -0.168 0.505 -0.439 -1.398 -0.100 RESID 6 (K): -0.831 0.011 0.972 0.715 0.112 -0.336 RESID 7 (T): -2.833 0.177 0.088 0.264 -0.264 -0.219 RESID 8 (L): 1.257 -0.123 1.597 0.049 0.466 0.453 RESID 9 (T): -4.441 0.047 -0.310 -0.133 -0.346 -0.019 RESID 10 (G): -3.009 ----- 0.304 0.333 ----- -0.497 RESID 11 (K): 0.168 -0.040 0.248 0.127 -0.724 -0.660 RESID 12 (T): 0.506 -0.159 0.103 0.812 -0.132 0.371 RESID 13 (I): -1.168 0.042 0.396 -0.394 0.034 0.265 RESID 14 (T): 1.094 -0.260 -0.225 0.795 -0.017 0.281 RESID 15 (L): -4.080 0.078 -0.602 -1.082 1.554 -0.404 RESID 16 (E): -1.960 0.075 0.338 -0.481 -0.311 -0.565 RESID 17 (V): -4.769 -0.006 -0.368 -1.257 0.945 0.191 RESID 18 (E): -2.103 0.399 0.474 -0.919 -0.216 -0.044 RESID 19 (P): ----- -0.247 -1.422 0.679 0.087 ----- RESID 20 (S): -8.227 -0.110 0.452 -1.237 0.210 -1.315 RESID 21 (D): 0.065 -0.153 0.724 0.784 -1.435 0.493 RESID 22 (T): -3.633 -0.039 0.545 -1.903 0.963 -0.389 RESID 23 (I): -0.948 -0.239 1.211 -0.195 -2.108 -0.033 RESID 24 (E): -0.379 -0.017 0.410 0.142 -0.894 1.573 RESID 25 (N): 2.653 0.059 0.639 -0.185 -0.155 0.439 RESID 26 (V): 1.801 -0.169 -0.127 1.332 -0.119 0.139 RESID 27 (K): -0.590 0.474 1.283 -0.374 1.454 0.146 RESID 28 (A): 2.089 -0.006 0.855 0.631 -0.666 -0.439 RESID 29 (K): 1.525 0.153 1.675 0.326 1.112 0.166 RESID 30 (I): 1.536 -0.357 0.599 2.059 -0.304 0.579 RESID 31 (Q): 1.929 -0.232 0.358 0.553 -0.784 0.254 RESID 32 (D): 0.794 -0.078 -0.511 0.703 -0.238 -0.039 RESID 33 (K): -4.022 0.020 -0.361 0.137 0.834 0.006 RESID 34 (E): -1.786 0.189 0.396 -1.035 0.945 0.439 RESID 35 (G): -0.342 ----- -0.151 0.450 ----- 0.279 RESID 36 (I): -1.212 0.130 -0.359 0.141 1.635 -1.292 RESID 37 (P): ----- 0.088 0.602 -0.275 0.717 ----- RESID 38 (P): ----- -0.050 0.590 0.760 1.231 ----- RESID 39 (D): -2.033 0.031 0.040 -0.761 0.171 -0.258 RESID 40 (Q): -0.570 -0.086 -0.325 0.049 -0.873 -0.204 RESID 41 (Q): -2.113 -0.104 0.881 0.350 2.136 0.102 RESID 42 (R): -3.899 -0.113 -0.211 0.257 -0.774 -0.305 RESID 43 (L): -2.522 ----- -0.349 -0.994 1.855 0.050 RESID 44 (I): 2.190 0.235 1.297 -1.818 -0.082 0.206 RESID 45 (F): -2.980 0.142 -1.096 -1.171 1.880 0.691 RESID 46 (A): 10.004 -0.841 0.010 1.665 -0.935 0.372 RESID 47 (G): -4.356 ----- 0.214 0.159 ----- -0.030 RESID 48 (K): 0.093 0.085 -0.594 -0.555 0.501 0.393 RESID 49 (Q): -0.139 0.089 0.427 -0.452 -0.102 0.147 RESID 50 (L): 1.326 -0.132 -0.192 -0.180 -0.594 0.110 RESID 51 (E): 0.230 -0.052 -1.034 0.844 0.859 -0.099 RESID 52 (D): -5.316 -0.028 0.111 -0.298 0.024 -0.615 RESID 53 (G): 1.456 ----- 0.666 0.455 ----- 0.982 RESID 54 (R): -1.476 -0.051 0.024 -0.092 -0.983 -0.096 RESID 55 (T): -3.125 0.212 0.421 -0.663 1.427 -0.351 RESID 56 (L): -3.668 0.111 1.790 0.291 -1.107 -0.398 RESID 57 (S): -1.221 0.186 1.546 -0.721 0.071 0.360 RESID 58 (D): 3.587 -0.015 0.952 0.879 -0.251 0.196 RESID 59 (Y): -0.371 0.044 0.093 1.202 1.390 -0.047 RESID 60 (N): -0.806 -0.028 -0.097 -0.361 0.719 -0.015 RESID 61 (I): -0.874 -0.528 -0.327 1.268 -1.036 -0.387 RESID 62 (Q): -0.314 -0.366 0.538 0.511 -0.660 -0.153 RESID 63 (K): 0.074 -0.092 -1.639 0.043 0.677 -0.116 RESID 64 (E): -6.092 0.123 -1.031 0.534 -2.618 0.856 RESID 65 (S): 0.164 0.113 -1.354 0.372 0.529 0.372 RESID 66 (T): -2.181 0.003 -0.440 0.518 -0.567 0.102 RESID 67 (L): -0.058 -0.014 0.457 -0.009 -0.507 0.172 RESID 68 (H): -3.966 -0.108 -0.303 0.519 -2.076 -0.005 RESID 69 (L): -5.117 -0.001 1.160 0.812 -0.125 0.343 RESID 70 (V): 5.418 -0.281 0.281 1.476 -1.058 0.056 RESID 71 (L): -1.048 0.262 0.445 0.417 1.009 -0.422 RESID 72 (R): -3.796 -0.024 0.179 -0.753 1.771 0.384 DATA CS_STAT_INFO N RMS: 2.940 ppm Count: 68 Average Difference: 0.940 +/- 2.806 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 74 Average Difference: -0.003 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.749 ppm Count: 71 Average Difference: -0.179 +/- 0.733 ppm DATA CS_STAT_INFO CA RMS: 0.777 ppm Count: 71 Average Difference: -0.089 +/- 0.777 ppm DATA CS_STAT_INFO CB RMS: 1.009 ppm Count: 67 Average Difference: -0.047 +/- 1.015 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 68 Average Difference: -0.032 +/- 0.459 ppm ############################################################################ For conformer 284: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 121.113 2.107 RESID 2 (Q): HA 5.249 5.249 5.197 0.052 RESID 2 (Q): C 175.920 175.920 174.532 1.388 RESID 2 (Q): CA 55.080 55.080 54.273 0.807 RESID 2 (Q): CB 30.760 30.760 30.450 0.310 RESID 2 (Q): H 8.900 8.900 8.330 0.570 RESID 3 (I): N 115.340 115.340 118.641 -3.301 RESID 3 (I): HA 4.213 4.213 4.519 -0.306 RESID 3 (I): C 172.450 172.450 173.291 -0.841 RESID 3 (I): CA 59.570 59.570 59.063 0.506 RESID 3 (I): CB 42.210 42.210 42.068 0.142 RESID 3 (I): H 8.320 8.320 8.932 -0.612 RESID 4 (F): N 118.110 118.110 120.109 -1.999 RESID 4 (F): HA 5.630 5.630 5.392 0.238 RESID 4 (F): C 175.320 175.320 175.180 0.140 RESID 4 (F): CA 55.210 55.210 55.599 -0.389 RESID 4 (F): CB 41.480 41.480 41.115 0.364 RESID 4 (F): H 8.610 8.610 8.517 0.093 RESID 5 (V): N 121.000 121.000 122.674 -1.674 RESID 5 (V): HA 4.725 4.725 5.037 -0.312 RESID 5 (V): C 174.870 174.870 174.756 0.114 RESID 5 (V): CA 60.620 60.620 61.046 -0.426 RESID 5 (V): CB 34.230 34.230 34.346 -0.116 RESID 5 (V): H 9.300 9.300 9.215 0.085 RESID 6 (K): N 127.520 127.520 127.414 0.106 RESID 6 (K): HA 5.367 5.367 5.400 -0.033 RESID 6 (K): C 177.140 177.140 176.674 0.466 RESID 6 (K): CA 54.520 54.520 53.909 0.611 RESID 6 (K): CB 35.050 35.050 34.988 0.062 RESID 6 (K): H 8.820 8.820 9.023 -0.203 RESID 7 (T): N 115.400 115.400 116.359 -0.959 RESID 7 (T): HA 4.970 4.970 4.392 0.578 RESID 7 (T): C 176.910 176.910 176.117 0.793 RESID 7 (T): CA 60.470 60.470 61.560 -1.091 RESID 7 (T): CB 70.630 70.630 70.047 0.583 RESID 7 (T): H 8.730 8.730 9.082 -0.352 RESID 8 (L): N 121.330 121.330 122.477 -1.147 RESID 8 (L): HA 4.310 4.310 4.631 -0.321 RESID 8 (L): C 178.800 178.800 176.842 1.958 RESID 8 (L): CA 57.580 57.580 56.578 1.002 RESID 8 (L): CB 41.970 41.970 42.172 -0.202 RESID 8 (L): H 9.100 9.100 8.464 0.636 RESID 9 (T): N 105.590 105.590 107.971 -2.381 RESID 9 (T): HA 4.428 4.428 4.402 0.026 RESID 9 (T): C 175.520 175.520 175.257 0.263 RESID 9 (T): CA 61.400 61.400 60.607 0.793 RESID 9 (T): CB 69.140 69.140 67.981 1.159 RESID 9 (T): H 7.630 7.630 7.506 0.124 RESID 10 (G): N 108.890 108.890 110.155 -1.265 RESID 10 (G): C 174.070 174.070 173.351 0.719 RESID 10 (G): CA 45.460 45.460 45.247 0.213 RESID 10 (G): H 7.810 7.810 7.624 0.186 RESID 11 (K): N 121.600 121.600 120.258 1.342 RESID 11 (K): HA 4.361 4.361 4.726 -0.365 RESID 11 (K): C 175.940 175.940 174.968 0.972 RESID 11 (K): CA 56.280 56.280 54.455 1.825 RESID 11 (K): CB 33.200 33.200 35.338 -2.138 RESID 11 (K): H 7.280 7.280 8.027 -0.747 RESID 12 (T): N 120.440 120.440 120.353 0.087 RESID 12 (T): HA 5.046 5.046 5.054 -0.008 RESID 12 (T): C 174.320 174.320 174.198 0.122 RESID 12 (T): CA 62.390 62.390 61.497 0.893 RESID 12 (T): CB 69.910 69.910 70.090 -0.180 RESID 12 (T): H 8.650 8.650 8.445 0.205 RESID 13 (I): N 127.110 127.110 122.122 4.988 RESID 13 (I): HA 4.544 4.544 4.747 -0.203 RESID 13 (I): C 175.220 175.220 173.908 1.312 RESID 13 (I): CA 59.980 59.980 59.221 0.759 RESID 13 (I): CB 40.950 40.950 40.582 0.368 RESID 13 (I): H 9.450 9.450 9.135 0.315 RESID 14 (T): N 121.520 121.520 119.733 1.787 RESID 14 (T): HA 4.964 4.964 5.339 -0.375 RESID 14 (T): C 173.790 173.790 173.486 0.304 RESID 14 (T): CA 61.940 61.940 61.818 0.122 RESID 14 (T): CB 69.650 69.650 70.319 -0.669 RESID 14 (T): H 8.710 8.710 8.369 0.341 RESID 15 (L): N 124.800 124.800 125.511 -0.711 RESID 15 (L): HA 4.780 4.780 4.775 0.005 RESID 15 (L): C 174.670 174.670 174.628 0.042 RESID 15 (L): CA 52.830 52.830 53.224 -0.393 RESID 15 (L): CB 47.070 47.070 46.145 0.924 RESID 15 (L): H 8.710 8.710 8.595 0.115 RESID 16 (E): N 122.160 122.160 122.491 -0.331 RESID 16 (E): HA 4.917 4.917 5.232 -0.315 RESID 16 (E): C 175.860 175.860 175.654 0.206 RESID 16 (E): CA 54.820 54.820 54.909 -0.089 RESID 16 (E): CB 29.450 29.450 30.100 -0.650 RESID 16 (E): H 8.140 8.140 8.464 -0.324 RESID 17 (V): N 117.210 117.210 116.137 1.073 RESID 17 (V): HA 4.714 4.714 4.731 -0.017 RESID 17 (V): C 174.160 174.160 174.943 -0.783 RESID 17 (V): CA 58.430 58.430 59.416 -0.987 RESID 17 (V): CB 36.400 36.400 35.404 0.997 RESID 17 (V): H 8.900 8.900 8.679 0.221 RESID 18 (E): N 118.990 118.990 120.397 -1.407 RESID 18 (E): HA 5.079 5.079 4.838 0.241 RESID 18 (E): C 176.160 176.160 176.104 0.056 RESID 18 (E): CA 52.720 52.720 52.447 0.273 RESID 18 (E): CB 30.310 30.310 30.813 -0.503 RESID 18 (E): H 8.640 8.640 8.590 0.050 RESID 19 (P): HA 4.141 4.141 4.307 -0.166 RESID 19 (P): C 175.310 175.310 178.028 -2.718 RESID 19 (P): CA 65.470 65.470 65.085 0.385 RESID 19 (P): CB 31.950 31.950 32.229 -0.279 RESID 20 (S): N 103.400 103.400 112.118 -8.718 RESID 20 (S): HA 4.370 4.370 4.277 0.093 RESID 20 (S): C 174.660 174.660 174.026 0.634 RESID 20 (S): CA 57.400 57.400 59.058 -1.658 RESID 20 (S): CB 63.370 63.370 62.839 0.531 RESID 20 (S): H 7.040 7.040 8.262 -1.222 RESID 21 (D): N 123.480 123.480 122.365 1.115 RESID 21 (D): HA 4.695 4.695 4.818 -0.123 RESID 21 (D): C 176.360 176.360 175.923 0.437 RESID 21 (D): CA 55.700 55.700 54.574 1.126 RESID 21 (D): CB 40.800 40.800 41.852 -1.052 RESID 21 (D): H 8.030 8.030 7.662 0.368 RESID 22 (T): N 108.800 108.800 113.908 -5.108 RESID 22 (T): HA 4.920 4.920 4.931 -0.011 RESID 22 (T): C 176.750 176.750 176.516 0.234 RESID 22 (T): CA 59.690 59.690 61.925 -2.235 RESID 22 (T): CB 71.200 71.200 70.823 0.377 RESID 22 (T): H 7.900 7.900 8.227 -0.327 RESID 23 (I): N 121.190 121.190 123.184 -1.994 RESID 23 (I): HA 3.657 3.657 3.788 -0.131 RESID 23 (I): C 179.040 179.040 177.967 1.073 RESID 23 (I): CA 62.260 62.260 63.113 -0.853 RESID 23 (I): CB 34.350 34.350 36.384 -2.034 RESID 23 (I): H 8.560 8.560 8.549 0.011 RESID 24 (E): N 120.830 120.830 120.958 -0.128 RESID 24 (E): HA 3.917 3.917 3.834 0.083 RESID 24 (E): C 178.640 178.640 178.516 0.124 RESID 24 (E): CA 60.220 60.220 60.122 0.098 RESID 24 (E): CB 28.280 28.280 29.411 -1.131 RESID 24 (E): H 9.760 9.760 8.310 1.450 RESID 25 (N): N 120.570 120.570 118.014 2.556 RESID 25 (N): HA 4.525 4.525 4.470 0.055 RESID 25 (N): C 178.380 178.380 177.900 0.480 RESID 25 (N): CA 56.060 56.060 56.250 -0.190 RESID 25 (N): CB 38.450 38.450 38.591 -0.141 RESID 25 (N): H 7.920 7.920 7.610 0.310 RESID 26 (V): N 121.710 121.710 119.381 2.329 RESID 26 (V): HA 3.397 3.397 3.674 -0.277 RESID 26 (V): C 177.950 177.950 178.124 -0.174 RESID 26 (V): CA 67.660 67.660 66.076 1.584 RESID 26 (V): CB 30.840 30.840 30.790 0.050 RESID 26 (V): H 8.070 8.070 8.201 -0.131 RESID 27 (K): N 118.860 118.860 120.111 -1.251 RESID 27 (K): HA 4.580 4.580 4.281 0.299 RESID 27 (K): C 180.550 180.550 179.057 1.493 RESID 27 (K): CA 59.250 59.250 59.668 -0.418 RESID 27 (K): CB 33.730 33.730 32.151 1.579 RESID 27 (K): H 8.560 8.560 8.356 0.204 RESID 28 (A): N 123.440 123.440 121.743 1.697 RESID 28 (A): HA 4.160 4.160 4.277 -0.117 RESID 28 (A): C 180.300 180.300 179.016 1.284 RESID 28 (A): CA 55.370 55.370 54.411 0.959 RESID 28 (A): CB 17.710 17.710 18.488 -0.778 RESID 28 (A): H 8.060 8.060 8.118 -0.058 RESID 29 (K): N 119.940 119.940 119.872 0.068 RESID 29 (K): HA 4.207 4.207 4.056 0.151 RESID 29 (K): C 180.320 180.320 179.063 1.257 RESID 29 (K): CA 59.650 59.650 59.414 0.236 RESID 29 (K): CB 33.290 33.290 32.334 0.957 RESID 29 (K): H 7.850 7.850 7.865 -0.015 RESID 30 (I): N 121.080 121.080 121.035 0.045 RESID 30 (I): HA 3.507 3.507 3.623 -0.116 RESID 30 (I): C 178.310 178.310 177.432 0.878 RESID 30 (I): CA 66.150 66.150 65.334 0.816 RESID 30 (I): CB 36.800 36.800 37.722 -0.922 RESID 30 (I): H 8.280 8.280 8.225 0.055 RESID 31 (Q): N 123.490 123.490 120.581 2.909 RESID 31 (Q): HA 3.829 3.829 4.055 -0.226 RESID 31 (Q): C 178.890 178.890 178.385 0.505 RESID 31 (Q): CA 60.000 60.000 59.331 0.669 RESID 31 (Q): CB 27.720 27.720 28.473 -0.753 RESID 31 (Q): H 8.580 8.580 8.101 0.479 RESID 32 (D): N 119.360 119.360 119.823 -0.463 RESID 32 (D): HA 4.354 4.354 4.365 -0.011 RESID 32 (D): C 177.250 177.250 177.889 -0.639 RESID 32 (D): CA 57.190 57.190 56.929 0.261 RESID 32 (D): CB 40.580 40.580 40.844 -0.264 RESID 32 (D): H 8.010 8.010 8.351 -0.341 RESID 33 (K): N 115.130 115.130 117.574 -2.444 RESID 33 (K): HA 4.337 4.337 4.209 0.128 RESID 33 (K): C 177.870 177.870 177.882 -0.012 RESID 33 (K): CA 58.050 58.050 58.489 -0.439 RESID 33 (K): CB 34.170 34.170 33.179 0.991 RESID 33 (K): H 7.430 7.430 7.658 -0.228 RESID 34 (E): N 113.870 113.870 114.162 -0.292 RESID 34 (E): HA 4.625 4.625 4.458 0.167 RESID 34 (E): C 177.840 177.840 176.839 1.001 RESID 34 (E): CA 55.170 55.170 56.107 -0.937 RESID 34 (E): CB 32.660 32.660 31.963 0.697 RESID 34 (E): H 8.740 8.740 8.152 0.588 RESID 35 (G): N 108.650 108.650 108.174 0.476 RESID 35 (G): C 173.960 173.960 174.237 -0.277 RESID 35 (G): CA 46.080 46.080 45.384 0.696 RESID 35 (G): H 8.530 8.530 8.412 0.118 RESID 36 (I): N 119.880 119.880 123.028 -3.148 RESID 36 (I): HA 4.445 4.445 4.325 0.120 RESID 36 (I): C 173.590 173.590 174.150 -0.560 RESID 36 (I): CA 57.750 57.750 58.677 -0.927 RESID 36 (I): CB 40.580 40.580 38.379 2.201 RESID 36 (I): H 6.150 6.150 7.848 -1.698 RESID 37 (P): HA 4.634 4.634 4.653 -0.019 RESID 37 (P): C 176.940 176.940 176.158 0.782 RESID 37 (P): CA 61.660 61.660 61.903 -0.243 RESID 37 (P): CB 31.850 31.850 31.347 0.503 RESID 38 (P): HA 4.117 4.117 4.251 -0.134 RESID 38 (P): C 178.320 178.320 178.670 -0.350 RESID 38 (P): CA 66.260 66.260 65.398 0.862 RESID 38 (P): CB 32.890 32.890 31.862 1.028 RESID 39 (D): N 113.380 113.380 119.279 -5.899 RESID 39 (D): HA 4.430 4.430 4.335 0.095 RESID 39 (D): C 177.090 177.090 177.907 -0.817 RESID 39 (D): CA 55.640 55.640 57.105 -1.465 RESID 39 (D): CB 39.540 39.540 40.602 -1.062 RESID 39 (D): H 8.550 8.550 8.628 -0.078 RESID 40 (Q): N 116.780 116.780 116.764 0.016 RESID 40 (Q): HA 4.464 4.464 4.312 0.152 RESID 40 (Q): C 175.380 175.380 175.857 -0.477 RESID 40 (Q): CA 55.640 55.640 55.989 -0.349 RESID 40 (Q): CB 30.140 30.140 29.266 0.874 RESID 40 (Q): H 7.820 7.820 7.798 0.022 RESID 41 (Q): N 117.720 117.720 118.390 -0.670 RESID 41 (Q): HA 4.244 4.244 4.655 -0.411 RESID 41 (Q): C 176.300 176.300 175.333 0.967 RESID 41 (Q): CA 56.470 56.470 55.836 0.634 RESID 41 (Q): CB 31.650 31.650 30.673 0.977 RESID 41 (Q): H 7.480 7.480 7.278 0.202 RESID 42 (R): N 122.680 122.680 121.057 1.623 RESID 42 (R): HA 4.500 4.500 4.712 -0.212 RESID 42 (R): C 174.050 174.050 174.252 -0.202 RESID 42 (R): CA 55.050 55.050 53.292 1.758 RESID 42 (R): CB 31.750 31.750 34.198 -2.448 RESID 42 (R): H 8.530 8.530 8.291 0.239 RESID 43 (L): N 124.040 124.040 123.726 0.314 RESID 43 (L): C 175.290 175.290 175.511 -0.221 RESID 43 (L): CA 52.980 52.980 53.622 -0.642 RESID 43 (L): CB 45.790 45.790 45.098 0.692 RESID 43 (L): H 8.820 8.820 8.757 0.063 RESID 44 (I): N 121.920 121.920 122.042 -0.122 RESID 44 (I): HA 4.992 4.992 5.244 -0.252 RESID 44 (I): C 176.060 176.060 174.690 1.370 RESID 44 (I): CA 58.980 58.980 58.653 0.327 RESID 44 (I): CB 41.420 41.420 39.087 2.333 RESID 44 (I): H 9.030 9.030 9.012 0.018 RESID 45 (F): N 125.390 125.390 128.008 -2.618 RESID 45 (F): HA 5.045 5.045 4.900 0.145 RESID 45 (F): C 174.470 174.470 174.310 0.160 RESID 45 (F): CA 57.020 57.020 57.023 -0.003 RESID 45 (F): CB 43.760 43.760 42.685 1.075 RESID 45 (F): H 8.830 8.830 8.777 0.053 RESID 46 (A): N 132.200 132.200 130.245 1.955 RESID 46 (A): HA 3.690 3.690 3.650 0.040 RESID 46 (A): C 177.290 177.290 177.395 -0.105 RESID 46 (A): CA 52.540 52.540 52.067 0.473 RESID 46 (A): CB 16.570 16.570 16.520 0.050 RESID 46 (A): H 8.810 8.810 8.648 0.162 RESID 47 (G): N 102.340 102.340 106.150 -3.810 RESID 47 (G): C 173.810 173.810 174.348 -0.538 RESID 47 (G): CA 45.350 45.350 44.772 0.578 RESID 47 (G): H 8.130 8.130 8.463 -0.333 RESID 48 (K): N 121.570 121.570 122.610 -1.040 RESID 48 (K): HA 4.622 4.622 4.531 0.091 RESID 48 (K): C 174.700 174.700 175.408 -0.708 RESID 48 (K): CA 54.550 54.550 55.292 -0.742 RESID 48 (K): CB 34.530 34.530 33.968 0.562 RESID 48 (K): H 7.980 7.980 7.564 0.416 RESID 49 (Q): N 122.410 122.410 122.968 -0.558 RESID 49 (Q): HA 4.560 4.560 4.548 0.012 RESID 49 (Q): C 175.670 175.670 176.145 -0.475 RESID 49 (Q): CA 55.740 55.740 55.888 -0.148 RESID 49 (Q): CB 29.000 29.000 29.044 -0.044 RESID 49 (Q): H 8.600 8.600 8.491 0.109 RESID 50 (L): N 125.520 125.520 127.370 -1.850 RESID 50 (L): HA 4.090 4.090 4.149 -0.059 RESID 50 (L): C 176.660 176.660 176.696 -0.036 RESID 50 (L): CA 54.240 54.240 54.740 -0.500 RESID 50 (L): CB 41.570 41.570 42.070 -0.500 RESID 50 (L): H 8.530 8.530 8.403 0.127 RESID 51 (E): N 122.940 122.940 121.899 1.041 RESID 51 (E): HA 4.488 4.488 4.551 -0.063 RESID 51 (E): C 175.870 175.870 176.676 -0.806 RESID 51 (E): CA 55.960 55.960 55.399 0.561 RESID 51 (E): CB 31.570 31.570 31.679 -0.109 RESID 51 (E): H 8.400 8.400 8.441 -0.041 RESID 52 (D): N 120.030 120.030 128.132 -8.102 RESID 52 (D): HA 4.359 4.359 4.464 -0.105 RESID 52 (D): C 177.330 177.330 177.082 0.248 RESID 52 (D): CA 56.960 56.960 57.396 -0.436 RESID 52 (D): CB 40.850 40.850 40.794 0.056 RESID 52 (D): H 8.160 8.160 8.842 -0.682 RESID 53 (G): N 106.660 106.660 105.278 1.382 RESID 53 (G): C 174.870 174.870 174.161 0.709 RESID 53 (G): CA 45.170 45.170 45.039 0.131 RESID 53 (G): H 9.390 9.390 8.474 0.916 RESID 54 (R): N 119.050 119.050 119.736 -0.686 RESID 54 (R): HA 4.695 4.695 4.626 0.069 RESID 54 (R): C 175.350 175.350 175.023 0.327 RESID 54 (R): CA 54.390 54.390 53.955 0.435 RESID 54 (R): CB 32.650 32.650 33.494 -0.844 RESID 54 (R): H 7.460 7.460 7.599 -0.139 RESID 55 (T): N 108.400 108.400 111.451 -3.051 RESID 55 (T): HA 5.240 5.240 4.981 0.259 RESID 55 (T): C 176.560 176.560 176.400 0.160 RESID 55 (T): CA 59.690 59.690 59.758 -0.068 RESID 55 (T): CB 72.260 72.260 70.949 1.311 RESID 55 (T): H 8.730 8.730 8.722 0.008 RESID 56 (L): N 117.920 117.920 121.312 -3.392 RESID 56 (L): HA 4.060 4.060 3.933 0.127 RESID 56 (L): C 180.810 180.810 178.846 1.964 RESID 56 (L): CA 58.710 58.710 58.476 0.234 RESID 56 (L): CB 40.370 40.370 41.163 -0.793 RESID 56 (L): H 8.140 8.140 8.960 -0.820 RESID 57 (S): N 113.330 113.330 114.256 -0.926 RESID 57 (S): HA 4.370 4.370 4.208 0.162 RESID 57 (S): C 178.310 178.310 177.126 1.184 RESID 57 (S): CA 61.080 61.080 61.524 -0.444 RESID 57 (S): CB 62.530 62.530 62.389 0.141 RESID 57 (S): H 8.470 8.470 8.186 0.284 RESID 58 (D): N 124.190 124.190 123.933 0.257 RESID 58 (D): HA 4.296 4.296 4.297 -0.001 RESID 58 (D): C 177.400 177.400 176.803 0.597 RESID 58 (D): CA 57.180 57.180 56.683 0.497 RESID 58 (D): CB 40.100 40.100 40.237 -0.137 RESID 58 (D): H 7.930 7.930 7.884 0.046 RESID 59 (Y): N 115.510 115.510 114.665 0.845 RESID 59 (Y): HA 4.670 4.670 4.575 0.095 RESID 59 (Y): C 174.700 174.700 175.569 -0.869 RESID 59 (Y): CA 58.250 58.250 57.088 1.162 RESID 59 (Y): CB 40.070 40.070 38.313 1.757 RESID 59 (Y): H 7.250 7.250 7.165 0.085 RESID 60 (N): N 115.900 115.900 117.622 -1.722 RESID 60 (N): HA 4.355 4.355 4.394 -0.039 RESID 60 (N): C 174.340 174.340 174.663 -0.323 RESID 60 (N): CA 54.120 54.120 54.291 -0.171 RESID 60 (N): CB 37.410 37.410 37.278 0.132 RESID 60 (N): H 8.150 8.150 7.822 0.328 RESID 61 (I): N 118.600 118.600 119.908 -1.308 RESID 61 (I): HA 3.393 3.393 3.562 -0.169 RESID 61 (I): C 174.610 174.610 174.585 0.025 RESID 61 (I): CA 62.420 62.420 61.487 0.933 RESID 61 (I): CB 36.740 36.740 37.752 -1.012 RESID 61 (I): H 7.250 7.250 8.020 -0.770 RESID 62 (Q): N 124.740 124.740 125.579 -0.839 RESID 62 (Q): HA 4.506 4.506 4.643 -0.137 RESID 62 (Q): C 175.970 175.970 174.764 1.206 RESID 62 (Q): CA 53.660 53.660 53.769 -0.109 RESID 62 (Q): CB 31.650 31.650 32.313 -0.663 RESID 62 (Q): H 7.610 7.610 7.953 -0.343 RESID 63 (K): N 120.300 120.300 120.823 -0.523 RESID 63 (K): HA 4.001 4.001 3.968 0.033 RESID 63 (K): C 175.810 175.810 177.795 -1.985 RESID 63 (K): CA 57.790 57.790 58.463 -0.673 RESID 63 (K): CB 32.650 32.650 32.525 0.125 RESID 63 (K): H 8.490 8.490 8.544 -0.054 RESID 64 (E): N 113.950 113.950 121.557 -7.607 RESID 64 (E): HA 3.465 3.465 3.462 0.003 RESID 64 (E): C 175.250 175.250 175.767 -0.517 RESID 64 (E): CA 57.890 57.890 57.709 0.180 RESID 64 (E): CB 25.900 25.900 29.295 -3.395 RESID 64 (E): H 9.280 9.280 8.834 0.446 RESID 65 (S): N 114.730 114.730 114.887 -0.157 RESID 65 (S): HA 4.640 4.640 4.605 0.035 RESID 65 (S): C 172.160 172.160 174.343 -2.183 RESID 65 (S): CA 60.890 60.890 60.149 0.741 RESID 65 (S): CB 64.910 64.910 64.413 0.497 RESID 65 (S): H 7.670 7.670 7.723 -0.053 RESID 66 (T): N 117.110 117.110 120.321 -3.211 RESID 66 (T): HA 5.270 5.270 5.241 0.029 RESID 66 (T): C 173.950 173.950 174.035 -0.085 RESID 66 (T): CA 62.340 62.340 61.926 0.414 RESID 66 (T): CB 70.080 70.080 70.499 -0.419 RESID 66 (T): H 8.730 8.730 8.596 0.134 RESID 67 (L): N 127.110 127.110 128.099 -0.989 RESID 67 (L): HA 5.060 5.060 5.050 0.010 RESID 67 (L): C 175.770 175.770 175.282 0.488 RESID 67 (L): CA 53.900 53.900 53.299 0.601 RESID 67 (L): CB 44.260 44.260 44.858 -0.598 RESID 67 (L): H 9.410 9.410 9.252 0.158 RESID 68 (H): N 118.380 118.380 122.464 -4.084 RESID 68 (H): HA 5.240 5.240 5.277 -0.037 RESID 68 (H): C 173.150 173.150 173.560 -0.410 RESID 68 (H): CA 55.000 55.000 54.516 0.484 RESID 68 (H): CB 30.530 30.530 32.658 -2.128 RESID 68 (H): H 9.230 9.230 8.464 0.766 RESID 69 (L): N 124.460 124.460 129.859 -5.399 RESID 69 (L): HA 5.190 5.190 5.292 -0.102 RESID 69 (L): C 175.270 175.270 174.720 0.550 RESID 69 (L): CA 53.890 53.890 53.156 0.734 RESID 69 (L): CB 44.380 44.380 43.703 0.677 RESID 69 (L): H 8.340 8.340 8.007 0.333 RESID 70 (V): N 126.940 126.940 127.953 -1.013 RESID 70 (V): HA 4.350 4.350 4.443 -0.093 RESID 70 (V): C 174.000 174.000 174.547 -0.547 RESID 70 (V): CA 60.800 60.800 60.970 -0.170 RESID 70 (V): CB 34.910 34.910 33.534 1.376 RESID 70 (V): H 9.200 9.200 9.055 0.145 RESID 71 (L): N 123.130 123.130 125.569 -2.439 RESID 71 (L): HA 5.060 5.060 4.898 0.162 RESID 71 (L): C 177.830 177.830 178.086 -0.256 RESID 71 (L): CA 53.940 53.940 53.617 0.322 RESID 71 (L): CB 42.850 42.850 43.061 -0.211 RESID 71 (L): H 8.120 8.120 8.663 -0.543 RESID 72 (R): N 123.490 123.490 123.566 -0.076 RESID 72 (R): HA 4.301 4.301 4.430 -0.129 RESID 72 (R): C 175.350 175.350 175.982 -0.632 RESID 72 (R): CA 55.610 55.610 55.725 -0.115 RESID 72 (R): CB 31.350 31.350 28.151 3.200 RESID 72 (R): H 8.580 8.580 8.644 -0.064 N HA C CA CB H RESID 3 (I): -3.301 -0.306 -0.841 0.506 0.142 -0.612 RESID 4 (F): -1.999 0.238 0.140 -0.389 0.364 0.093 RESID 5 (V): -1.674 -0.312 0.114 -0.426 -0.116 0.085 RESID 6 (K): 0.106 -0.033 0.466 0.611 0.062 -0.203 RESID 7 (T): -0.959 0.578 0.793 -1.091 0.583 -0.352 RESID 8 (L): -1.147 -0.321 1.958 1.002 -0.202 0.636 RESID 9 (T): -2.381 0.026 0.263 0.793 1.159 0.124 RESID 10 (G): -1.265 ----- 0.719 0.213 ----- 0.186 RESID 11 (K): 1.342 -0.365 0.972 1.825 -2.138 -0.747 RESID 12 (T): 0.087 -0.008 0.122 0.893 -0.180 0.205 RESID 13 (I): 4.988 -0.203 1.312 0.759 0.368 0.315 RESID 14 (T): 1.787 -0.375 0.304 0.122 -0.669 0.341 RESID 15 (L): -0.711 0.005 0.042 -0.393 0.924 0.115 RESID 16 (E): -0.331 -0.315 0.206 -0.089 -0.650 -0.324 RESID 17 (V): 1.073 -0.017 -0.783 -0.987 0.997 0.221 RESID 18 (E): -1.407 0.241 0.056 0.273 -0.503 0.050 RESID 19 (P): ----- -0.166 -2.718 0.385 -0.279 ----- RESID 20 (S): -8.718 0.093 0.634 -1.658 0.531 -1.222 RESID 21 (D): 1.115 -0.123 0.437 1.126 -1.052 0.368 RESID 22 (T): -5.108 -0.011 0.234 -2.235 0.377 -0.327 RESID 23 (I): -1.994 -0.131 1.073 -0.853 -2.034 0.011 RESID 24 (E): -0.128 0.083 0.124 0.098 -1.131 1.450 RESID 25 (N): 2.556 0.055 0.480 -0.190 -0.141 0.310 RESID 26 (V): 2.329 -0.277 -0.174 1.584 0.050 -0.131 RESID 27 (K): -1.251 0.299 1.493 -0.418 1.579 0.204 RESID 28 (A): 1.697 -0.117 1.284 0.959 -0.778 -0.058 RESID 29 (K): 0.068 0.151 1.257 0.236 0.957 -0.015 RESID 30 (I): 0.045 -0.116 0.878 0.816 -0.922 0.055 RESID 31 (Q): 2.909 -0.226 0.505 0.669 -0.753 0.479 RESID 32 (D): -0.463 -0.011 -0.639 0.261 -0.264 -0.341 RESID 33 (K): -2.444 0.128 -0.012 -0.439 0.991 -0.228 RESID 34 (E): -0.292 0.167 1.001 -0.937 0.697 0.588 RESID 35 (G): 0.476 ----- -0.277 0.696 ----- 0.118 RESID 36 (I): -3.148 0.120 -0.560 -0.927 2.201 -1.698 RESID 37 (P): ----- -0.019 0.782 -0.243 0.503 ----- RESID 38 (P): ----- -0.134 -0.350 0.862 1.028 ----- RESID 39 (D): -5.899 0.095 -0.817 -1.465 -1.062 -0.078 RESID 40 (Q): 0.016 0.152 -0.477 -0.349 0.874 0.022 RESID 41 (Q): -0.670 -0.411 0.967 0.634 0.977 0.202 RESID 42 (R): 1.623 -0.212 -0.202 1.758 -2.448 0.239 RESID 43 (L): 0.314 ----- -0.221 -0.642 0.692 0.063 RESID 44 (I): -0.122 -0.252 1.370 0.327 2.333 0.018 RESID 45 (F): -2.618 0.145 0.160 -0.003 1.075 0.053 RESID 46 (A): 1.955 0.040 -0.105 0.473 0.050 0.162 RESID 47 (G): -3.810 ----- -0.538 0.578 ----- -0.333 RESID 48 (K): -1.040 0.091 -0.708 -0.742 0.562 0.416 RESID 49 (Q): -0.558 0.012 -0.475 -0.148 -0.044 0.109 RESID 50 (L): -1.850 -0.059 -0.036 -0.500 -0.500 0.127 RESID 51 (E): 1.041 -0.063 -0.806 0.561 -0.109 -0.041 RESID 52 (D): -8.102 -0.105 0.248 -0.436 0.056 -0.682 RESID 53 (G): 1.382 ----- 0.709 0.131 ----- 0.916 RESID 54 (R): -0.686 0.069 0.327 0.435 -0.844 -0.139 RESID 55 (T): -3.051 0.259 0.160 -0.068 1.311 0.008 RESID 56 (L): -3.392 0.127 1.964 0.234 -0.793 -0.820 RESID 57 (S): -0.926 0.162 1.184 -0.444 0.141 0.284 RESID 58 (D): 0.257 -0.001 0.597 0.497 -0.137 0.046 RESID 59 (Y): 0.845 0.095 -0.869 1.162 1.757 0.085 RESID 60 (N): -1.722 -0.039 -0.323 -0.171 0.132 0.328 RESID 61 (I): -1.308 -0.169 0.025 0.933 -1.012 -0.770 RESID 62 (Q): -0.839 -0.137 1.206 -0.109 -0.663 -0.343 RESID 63 (K): -0.523 0.033 -1.985 -0.673 0.125 -0.054 RESID 64 (E): -7.607 0.003 -0.517 0.180 -3.395 0.446 RESID 65 (S): -0.157 0.035 -2.183 0.741 0.497 -0.053 RESID 66 (T): -3.211 0.029 -0.085 0.414 -0.419 0.134 RESID 67 (L): -0.989 0.010 0.488 0.601 -0.598 0.158 RESID 68 (H): -4.084 -0.037 -0.410 0.484 -2.128 0.766 RESID 69 (L): -5.399 -0.102 0.550 0.734 0.677 0.333 RESID 70 (V): -1.013 -0.093 -0.547 -0.170 1.376 0.145 RESID 71 (L): -2.439 0.162 -0.256 0.322 -0.211 -0.543 RESID 72 (R): -0.076 -0.129 -0.632 -0.115 3.200 -0.064 DATA CS_STAT_INFO N RMS: 2.715 ppm Count: 68 Average Difference: 1.040 +/- 2.526 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 74 Average Difference: -0.013 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.876 ppm Count: 71 Average Difference: -0.147 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 0.769 ppm Count: 71 Average Difference: -0.132 +/- 0.763 ppm DATA CS_STAT_INFO CB RMS: 1.116 ppm Count: 67 Average Difference: -0.052 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 68 Average Difference: -0.021 +/- 0.466 ppm ############################################################################ For conformer 285: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.822 2.398 RESID 2 (Q): HA 5.249 5.249 5.127 0.122 RESID 2 (Q): C 175.920 175.920 175.607 0.313 RESID 2 (Q): CA 55.080 55.080 55.338 -0.258 RESID 2 (Q): CB 30.760 30.760 29.992 0.768 RESID 2 (Q): H 8.900 8.900 8.737 0.163 RESID 3 (I): N 115.340 115.340 115.477 -0.137 RESID 3 (I): HA 4.213 4.213 4.597 -0.384 RESID 3 (I): C 172.450 172.450 173.299 -0.849 RESID 3 (I): CA 59.570 59.570 59.063 0.507 RESID 3 (I): CB 42.210 42.210 42.362 -0.152 RESID 3 (I): H 8.320 8.320 8.301 0.019 RESID 4 (F): N 118.110 118.110 119.085 -0.975 RESID 4 (F): HA 5.630 5.630 5.583 0.047 RESID 4 (F): C 175.320 175.320 175.106 0.214 RESID 4 (F): CA 55.210 55.210 55.788 -0.578 RESID 4 (F): CB 41.480 41.480 41.717 -0.237 RESID 4 (F): H 8.610 8.610 8.419 0.191 RESID 5 (V): N 121.000 121.000 122.332 -1.332 RESID 5 (V): HA 4.725 4.725 5.139 -0.414 RESID 5 (V): C 174.870 174.870 174.709 0.161 RESID 5 (V): CA 60.620 60.620 60.861 -0.241 RESID 5 (V): CB 34.230 34.230 34.620 -0.390 RESID 5 (V): H 9.300 9.300 9.301 -0.001 RESID 6 (K): N 127.520 127.520 127.902 -0.382 RESID 6 (K): HA 5.367 5.367 5.392 -0.025 RESID 6 (K): C 177.140 177.140 175.935 1.205 RESID 6 (K): CA 54.520 54.520 54.188 0.332 RESID 6 (K): CB 35.050 35.050 36.232 -1.182 RESID 6 (K): H 8.820 8.820 9.257 -0.437 RESID 7 (T): N 115.400 115.400 116.083 -0.683 RESID 7 (T): HA 4.970 4.970 4.683 0.287 RESID 7 (T): C 176.910 176.910 176.617 0.293 RESID 7 (T): CA 60.470 60.470 59.782 0.688 RESID 7 (T): CB 70.630 70.630 71.213 -0.583 RESID 7 (T): H 8.730 8.730 8.808 -0.078 RESID 8 (L): N 121.330 121.330 120.175 1.155 RESID 8 (L): HA 4.310 4.310 4.296 0.014 RESID 8 (L): C 178.800 178.800 178.306 0.494 RESID 8 (L): CA 57.580 57.580 57.567 0.013 RESID 8 (L): CB 41.970 41.970 41.616 0.354 RESID 8 (L): H 9.100 9.100 8.929 0.171 RESID 9 (T): N 105.590 105.590 109.603 -4.013 RESID 9 (T): HA 4.428 4.428 4.322 0.106 RESID 9 (T): C 175.520 175.520 175.774 -0.254 RESID 9 (T): CA 61.400 61.400 61.840 -0.440 RESID 9 (T): CB 69.140 69.140 68.836 0.304 RESID 9 (T): H 7.630 7.630 7.740 -0.110 RESID 10 (G): N 108.890 108.890 111.646 -2.756 RESID 10 (G): C 174.070 174.070 173.586 0.484 RESID 10 (G): CA 45.460 45.460 45.268 0.192 RESID 10 (G): H 7.810 7.810 8.148 -0.338 RESID 11 (K): N 121.600 121.600 120.525 1.075 RESID 11 (K): HA 4.361 4.361 4.499 -0.138 RESID 11 (K): C 175.940 175.940 175.286 0.654 RESID 11 (K): CA 56.280 56.280 56.044 0.236 RESID 11 (K): CB 33.200 33.200 33.611 -0.411 RESID 11 (K): H 7.280 7.280 8.155 -0.875 RESID 12 (T): N 120.440 120.440 120.622 -0.182 RESID 12 (T): HA 5.046 5.046 5.166 -0.120 RESID 12 (T): C 174.320 174.320 174.367 -0.047 RESID 12 (T): CA 62.390 62.390 61.805 0.585 RESID 12 (T): CB 69.910 69.910 70.003 -0.093 RESID 12 (T): H 8.650 8.650 8.269 0.381 RESID 13 (I): N 127.110 127.110 122.238 4.872 RESID 13 (I): HA 4.544 4.544 4.763 -0.219 RESID 13 (I): C 175.220 175.220 174.748 0.472 RESID 13 (I): CA 59.980 59.980 59.246 0.734 RESID 13 (I): CB 40.950 40.950 40.403 0.547 RESID 13 (I): H 9.450 9.450 9.276 0.174 RESID 14 (T): N 121.520 121.520 120.811 0.709 RESID 14 (T): HA 4.964 4.964 5.002 -0.038 RESID 14 (T): C 173.790 173.790 173.970 -0.180 RESID 14 (T): CA 61.940 61.940 61.850 0.090 RESID 14 (T): CB 69.650 69.650 69.917 -0.267 RESID 14 (T): H 8.710 8.710 8.475 0.235 RESID 15 (L): N 124.800 124.800 125.854 -1.054 RESID 15 (L): HA 4.780 4.780 4.802 -0.022 RESID 15 (L): C 174.670 174.670 174.961 -0.291 RESID 15 (L): CA 52.830 52.830 53.414 -0.584 RESID 15 (L): CB 47.070 47.070 45.630 1.440 RESID 15 (L): H 8.710 8.710 8.991 -0.281 RESID 16 (E): N 122.160 122.160 123.015 -0.855 RESID 16 (E): HA 4.917 4.917 5.031 -0.114 RESID 16 (E): C 175.860 175.860 176.381 -0.521 RESID 16 (E): CA 54.820 54.820 55.094 -0.274 RESID 16 (E): CB 29.450 29.450 29.888 -0.438 RESID 16 (E): H 8.140 8.140 8.570 -0.430 RESID 17 (V): N 117.210 117.210 118.899 -1.689 RESID 17 (V): HA 4.714 4.714 4.822 -0.108 RESID 17 (V): C 174.160 174.160 174.607 -0.447 RESID 17 (V): CA 58.430 58.430 58.598 -0.168 RESID 17 (V): CB 36.400 36.400 34.959 1.441 RESID 17 (V): H 8.900 8.900 8.808 0.092 RESID 18 (E): N 118.990 118.990 121.188 -2.198 RESID 18 (E): HA 5.079 5.079 4.726 0.353 RESID 18 (E): C 176.160 176.160 175.877 0.283 RESID 18 (E): CA 52.720 52.720 53.011 -0.291 RESID 18 (E): CB 30.310 30.310 30.974 -0.664 RESID 18 (E): H 8.640 8.640 8.508 0.132 RESID 19 (P): HA 4.141 4.141 4.227 -0.086 RESID 19 (P): C 175.310 175.310 177.995 -2.685 RESID 19 (P): CA 65.470 65.470 65.587 -0.117 RESID 19 (P): CB 31.950 31.950 31.932 0.018 RESID 20 (S): N 103.400 103.400 110.634 -7.234 RESID 20 (S): HA 4.370 4.370 4.369 0.001 RESID 20 (S): C 174.660 174.660 173.993 0.667 RESID 20 (S): CA 57.400 57.400 58.062 -0.662 RESID 20 (S): CB 63.370 63.370 63.067 0.303 RESID 20 (S): H 7.040 7.040 8.088 -1.048 RESID 21 (D): N 123.480 123.480 123.159 0.321 RESID 21 (D): HA 4.695 4.695 4.658 0.037 RESID 21 (D): C 176.360 176.360 176.028 0.332 RESID 21 (D): CA 55.700 55.700 55.431 0.269 RESID 21 (D): CB 40.800 40.800 41.300 -0.500 RESID 21 (D): H 8.030 8.030 7.550 0.480 RESID 22 (T): N 108.800 108.800 113.993 -5.193 RESID 22 (T): HA 4.920 4.920 4.609 0.311 RESID 22 (T): C 176.750 176.750 176.069 0.681 RESID 22 (T): CA 59.690 59.690 61.873 -2.183 RESID 22 (T): CB 71.200 71.200 70.785 0.415 RESID 22 (T): H 7.900 7.900 8.163 -0.263 RESID 23 (I): N 121.190 121.190 122.625 -1.435 RESID 23 (I): HA 3.657 3.657 3.802 -0.145 RESID 23 (I): C 179.040 179.040 177.723 1.317 RESID 23 (I): CA 62.260 62.260 61.238 1.022 RESID 23 (I): CB 34.350 34.350 35.796 -1.446 RESID 23 (I): H 8.560 8.560 8.777 -0.217 RESID 24 (E): N 120.830 120.830 121.425 -0.595 RESID 24 (E): HA 3.917 3.917 3.877 0.040 RESID 24 (E): C 178.640 178.640 178.523 0.117 RESID 24 (E): CA 60.220 60.220 60.114 0.106 RESID 24 (E): CB 28.280 28.280 29.456 -1.176 RESID 24 (E): H 9.760 9.760 8.455 1.305 RESID 25 (N): N 120.570 120.570 117.716 2.854 RESID 25 (N): HA 4.525 4.525 4.497 0.028 RESID 25 (N): C 178.380 178.380 177.820 0.560 RESID 25 (N): CA 56.060 56.060 56.158 -0.098 RESID 25 (N): CB 38.450 38.450 38.634 -0.184 RESID 25 (N): H 7.920 7.920 7.661 0.259 RESID 26 (V): N 121.710 121.710 121.458 0.252 RESID 26 (V): HA 3.397 3.397 3.562 -0.165 RESID 26 (V): C 177.950 177.950 177.782 0.168 RESID 26 (V): CA 67.660 67.660 66.777 0.883 RESID 26 (V): CB 30.840 30.840 31.517 -0.677 RESID 26 (V): H 8.070 8.070 8.249 -0.179 RESID 27 (K): N 118.860 118.860 120.149 -1.289 RESID 27 (K): HA 4.580 4.580 4.121 0.459 RESID 27 (K): C 180.550 180.550 179.073 1.477 RESID 27 (K): CA 59.250 59.250 59.883 -0.633 RESID 27 (K): CB 33.730 33.730 32.253 1.477 RESID 27 (K): H 8.560 8.560 8.504 0.056 RESID 28 (A): N 123.440 123.440 121.460 1.980 RESID 28 (A): HA 4.160 4.160 4.240 -0.080 RESID 28 (A): C 180.300 180.300 179.293 1.007 RESID 28 (A): CA 55.370 55.370 54.543 0.827 RESID 28 (A): CB 17.710 17.710 18.559 -0.849 RESID 28 (A): H 8.060 8.060 8.208 -0.148 RESID 29 (K): N 119.940 119.940 120.198 -0.258 RESID 29 (K): HA 4.207 4.207 3.997 0.210 RESID 29 (K): C 180.320 180.320 179.087 1.233 RESID 29 (K): CA 59.650 59.650 59.607 0.043 RESID 29 (K): CB 33.290 33.290 32.334 0.956 RESID 29 (K): H 7.850 7.850 8.213 -0.363 RESID 30 (I): N 121.080 121.080 120.236 0.844 RESID 30 (I): HA 3.507 3.507 3.569 -0.062 RESID 30 (I): C 178.310 178.310 177.259 1.051 RESID 30 (I): CA 66.150 66.150 65.639 0.511 RESID 30 (I): CB 36.800 36.800 37.633 -0.834 RESID 30 (I): H 8.280 8.280 8.432 -0.152 RESID 31 (Q): N 123.490 123.490 120.429 3.061 RESID 31 (Q): HA 3.829 3.829 4.036 -0.207 RESID 31 (Q): C 178.890 178.890 178.476 0.414 RESID 31 (Q): CA 60.000 60.000 59.029 0.971 RESID 31 (Q): CB 27.720 27.720 28.552 -0.832 RESID 31 (Q): H 8.580 8.580 8.118 0.462 RESID 32 (D): N 119.360 119.360 120.282 -0.922 RESID 32 (D): HA 4.354 4.354 4.343 0.011 RESID 32 (D): C 177.250 177.250 178.223 -0.973 RESID 32 (D): CA 57.190 57.190 57.045 0.145 RESID 32 (D): CB 40.580 40.580 40.783 -0.203 RESID 32 (D): H 8.010 8.010 8.288 -0.278 RESID 33 (K): N 115.130 115.130 118.027 -2.897 RESID 33 (K): HA 4.337 4.337 4.230 0.107 RESID 33 (K): C 177.870 177.870 178.497 -0.627 RESID 33 (K): CA 58.050 58.050 58.203 -0.153 RESID 33 (K): CB 34.170 34.170 32.896 1.274 RESID 33 (K): H 7.430 7.430 7.583 -0.153 RESID 34 (E): N 113.870 113.870 114.345 -0.475 RESID 34 (E): HA 4.625 4.625 4.478 0.147 RESID 34 (E): C 177.840 177.840 177.395 0.445 RESID 34 (E): CA 55.170 55.170 55.866 -0.696 RESID 34 (E): CB 32.660 32.660 31.919 0.741 RESID 34 (E): H 8.740 8.740 7.951 0.789 RESID 35 (G): N 108.650 108.650 109.002 -0.352 RESID 35 (G): C 173.960 173.960 174.288 -0.328 RESID 35 (G): CA 46.080 46.080 45.682 0.398 RESID 35 (G): H 8.530 8.530 8.286 0.244 RESID 36 (I): N 119.880 119.880 122.913 -3.033 RESID 36 (I): HA 4.445 4.445 4.253 0.192 RESID 36 (I): C 173.590 173.590 174.333 -0.743 RESID 36 (I): CA 57.750 57.750 57.989 -0.239 RESID 36 (I): CB 40.580 40.580 38.490 2.090 RESID 36 (I): H 6.150 6.150 7.580 -1.430 RESID 37 (P): HA 4.634 4.634 4.488 0.146 RESID 37 (P): C 176.940 176.940 175.959 0.981 RESID 37 (P): CA 61.660 61.660 62.267 -0.607 RESID 37 (P): CB 31.850 31.850 31.194 0.656 RESID 38 (P): HA 4.117 4.117 4.301 -0.184 RESID 38 (P): C 178.320 178.320 177.841 0.479 RESID 38 (P): CA 66.260 66.260 65.030 1.230 RESID 38 (P): CB 32.890 32.890 31.958 0.932 RESID 39 (D): N 113.380 113.380 116.495 -3.115 RESID 39 (D): HA 4.430 4.430 4.425 0.005 RESID 39 (D): C 177.090 177.090 177.609 -0.519 RESID 39 (D): CA 55.640 55.640 56.581 -0.941 RESID 39 (D): CB 39.540 39.540 40.544 -1.004 RESID 39 (D): H 8.550 8.550 8.547 0.003 RESID 40 (Q): N 116.780 116.780 117.291 -0.511 RESID 40 (Q): HA 4.464 4.464 4.393 0.071 RESID 40 (Q): C 175.380 175.380 175.643 -0.263 RESID 40 (Q): CA 55.640 55.640 55.487 0.153 RESID 40 (Q): CB 30.140 30.140 29.154 0.986 RESID 40 (Q): H 7.820 7.820 7.724 0.096 RESID 41 (Q): N 117.720 117.720 119.430 -1.710 RESID 41 (Q): HA 4.244 4.244 4.312 -0.068 RESID 41 (Q): C 176.300 176.300 175.002 1.298 RESID 41 (Q): CA 56.470 56.470 56.608 -0.138 RESID 41 (Q): CB 31.650 31.650 29.627 2.023 RESID 41 (Q): H 7.480 7.480 7.144 0.336 RESID 42 (R): N 122.680 122.680 123.786 -1.106 RESID 42 (R): HA 4.500 4.500 4.635 -0.135 RESID 42 (R): C 174.050 174.050 173.488 0.562 RESID 42 (R): CA 55.050 55.050 54.883 0.167 RESID 42 (R): CB 31.750 31.750 33.178 -1.428 RESID 42 (R): H 8.530 8.530 8.823 -0.293 RESID 43 (L): N 124.040 124.040 128.429 -4.389 RESID 43 (L): C 175.290 175.290 174.771 0.519 RESID 43 (L): CA 52.980 52.980 54.080 -1.099 RESID 43 (L): CB 45.790 45.790 44.885 0.905 RESID 43 (L): H 8.820 8.820 8.807 0.013 RESID 44 (I): N 121.920 121.920 120.233 1.687 RESID 44 (I): HA 4.992 4.992 4.915 0.077 RESID 44 (I): C 176.060 176.060 173.377 2.683 RESID 44 (I): CA 58.980 58.980 59.552 -0.572 RESID 44 (I): CB 41.420 41.420 41.481 -0.061 RESID 44 (I): H 9.030 9.030 9.057 -0.027 RESID 45 (F): N 125.390 125.390 127.484 -2.094 RESID 45 (F): HA 5.045 5.045 5.056 -0.011 RESID 45 (F): C 174.470 174.470 175.316 -0.846 RESID 45 (F): CA 57.020 57.020 56.086 0.934 RESID 45 (F): CB 43.760 43.760 42.045 1.715 RESID 45 (F): H 8.830 8.830 8.280 0.550 RESID 46 (A): N 132.200 132.200 130.895 1.305 RESID 46 (A): HA 3.690 3.690 3.749 -0.059 RESID 46 (A): C 177.290 177.290 177.425 -0.135 RESID 46 (A): CA 52.540 52.540 52.366 0.174 RESID 46 (A): CB 16.570 16.570 16.057 0.513 RESID 46 (A): H 8.810 8.810 8.901 -0.091 RESID 47 (G): N 102.340 102.340 103.630 -1.290 RESID 47 (G): C 173.810 173.810 174.207 -0.397 RESID 47 (G): CA 45.350 45.350 45.260 0.090 RESID 47 (G): H 8.130 8.130 8.600 -0.470 RESID 48 (K): N 121.570 121.570 121.345 0.225 RESID 48 (K): HA 4.622 4.622 4.527 0.095 RESID 48 (K): C 174.700 174.700 175.437 -0.737 RESID 48 (K): CA 54.550 54.550 54.896 -0.346 RESID 48 (K): CB 34.530 34.530 33.705 0.825 RESID 48 (K): H 7.980 7.980 7.720 0.260 RESID 49 (Q): N 122.410 122.410 126.187 -3.777 RESID 49 (Q): HA 4.560 4.560 4.119 0.441 RESID 49 (Q): C 175.670 175.670 175.581 0.089 RESID 49 (Q): CA 55.740 55.740 56.450 -0.710 RESID 49 (Q): CB 29.000 29.000 28.041 0.959 RESID 49 (Q): H 8.600 8.600 8.619 -0.019 RESID 50 (L): N 125.520 125.520 129.529 -4.009 RESID 50 (L): HA 4.090 4.090 4.069 0.021 RESID 50 (L): C 176.660 176.660 176.370 0.290 RESID 50 (L): CA 54.240 54.240 53.733 0.507 RESID 50 (L): CB 41.570 41.570 42.116 -0.546 RESID 50 (L): H 8.530 8.530 7.836 0.694 RESID 51 (E): N 122.940 122.940 123.940 -1.000 RESID 51 (E): HA 4.488 4.488 4.499 -0.011 RESID 51 (E): C 175.870 175.870 177.008 -1.138 RESID 51 (E): CA 55.960 55.960 55.382 0.578 RESID 51 (E): CB 31.570 31.570 32.177 -0.607 RESID 51 (E): H 8.400 8.400 8.280 0.120 RESID 52 (D): N 120.030 120.030 126.761 -6.731 RESID 52 (D): HA 4.359 4.359 4.413 -0.054 RESID 52 (D): C 177.330 177.330 177.808 -0.478 RESID 52 (D): CA 56.960 56.960 57.775 -0.815 RESID 52 (D): CB 40.850 40.850 40.638 0.212 RESID 52 (D): H 8.160 8.160 8.841 -0.681 RESID 53 (G): N 106.660 106.660 105.175 1.485 RESID 53 (G): C 174.870 174.870 174.173 0.697 RESID 53 (G): CA 45.170 45.170 45.301 -0.131 RESID 53 (G): H 9.390 9.390 8.748 0.642 RESID 54 (R): N 119.050 119.050 120.276 -1.226 RESID 54 (R): HA 4.695 4.695 4.645 0.050 RESID 54 (R): C 175.350 175.350 175.876 -0.526 RESID 54 (R): CA 54.390 54.390 53.668 0.722 RESID 54 (R): CB 32.650 32.650 32.967 -0.317 RESID 54 (R): H 7.460 7.460 7.273 0.187 RESID 55 (T): N 108.400 108.400 113.991 -5.591 RESID 55 (T): HA 5.240 5.240 4.402 0.838 RESID 55 (T): C 176.560 176.560 176.435 0.125 RESID 55 (T): CA 59.690 59.690 62.258 -2.568 RESID 55 (T): CB 72.260 72.260 69.922 2.338 RESID 55 (T): H 8.730 8.730 8.980 -0.250 RESID 56 (L): N 117.920 117.920 123.505 -5.585 RESID 56 (L): HA 4.060 4.060 3.930 0.130 RESID 56 (L): C 180.810 180.810 179.011 1.799 RESID 56 (L): CA 58.710 58.710 58.679 0.031 RESID 56 (L): CB 40.370 40.370 41.108 -0.739 RESID 56 (L): H 8.140 8.140 8.889 -0.749 RESID 57 (S): N 113.330 113.330 114.890 -1.560 RESID 57 (S): HA 4.370 4.370 4.152 0.218 RESID 57 (S): C 178.310 178.310 176.824 1.486 RESID 57 (S): CA 61.080 61.080 62.240 -1.160 RESID 57 (S): CB 62.530 62.530 62.747 -0.217 RESID 57 (S): H 8.470 8.470 8.023 0.447 RESID 58 (D): N 124.190 124.190 121.727 2.463 RESID 58 (D): HA 4.296 4.296 4.258 0.038 RESID 58 (D): C 177.400 177.400 177.022 0.378 RESID 58 (D): CA 57.180 57.180 56.807 0.373 RESID 58 (D): CB 40.100 40.100 40.326 -0.226 RESID 58 (D): H 7.930 7.930 8.072 -0.142 RESID 59 (Y): N 115.510 115.510 115.310 0.200 RESID 59 (Y): HA 4.670 4.670 4.548 0.122 RESID 59 (Y): C 174.700 174.700 174.849 -0.149 RESID 59 (Y): CA 58.250 58.250 57.060 1.190 RESID 59 (Y): CB 40.070 40.070 38.351 1.719 RESID 59 (Y): H 7.250 7.250 7.088 0.162 RESID 60 (N): N 115.900 115.900 117.536 -1.636 RESID 60 (N): HA 4.355 4.355 4.332 0.023 RESID 60 (N): C 174.340 174.340 174.373 -0.033 RESID 60 (N): CA 54.120 54.120 53.893 0.227 RESID 60 (N): CB 37.410 37.410 37.562 -0.152 RESID 60 (N): H 8.150 8.150 7.702 0.448 RESID 61 (I): N 118.600 118.600 119.570 -0.970 RESID 61 (I): HA 3.393 3.393 3.739 -0.346 RESID 61 (I): C 174.610 174.610 174.878 -0.268 RESID 61 (I): CA 62.420 62.420 61.452 0.968 RESID 61 (I): CB 36.740 36.740 37.638 -0.898 RESID 61 (I): H 7.250 7.250 7.893 -0.643 RESID 62 (Q): N 124.740 124.740 125.598 -0.858 RESID 62 (Q): HA 4.506 4.506 4.654 -0.148 RESID 62 (Q): C 175.970 175.970 175.505 0.465 RESID 62 (Q): CA 53.660 53.660 53.861 -0.201 RESID 62 (Q): CB 31.650 31.650 31.300 0.350 RESID 62 (Q): H 7.610 7.610 8.192 -0.582 RESID 63 (K): N 120.300 120.300 120.431 -0.131 RESID 63 (K): HA 4.001 4.001 4.287 -0.286 RESID 63 (K): C 175.810 175.810 176.929 -1.119 RESID 63 (K): CA 57.790 57.790 56.813 0.977 RESID 63 (K): CB 32.650 32.650 32.586 0.064 RESID 63 (K): H 8.490 8.490 8.523 -0.033 RESID 64 (E): N 113.950 113.950 118.735 -4.785 RESID 64 (E): HA 3.465 3.465 3.891 -0.426 RESID 64 (E): C 175.250 175.250 176.246 -0.996 RESID 64 (E): CA 57.890 57.890 58.373 -0.483 RESID 64 (E): CB 25.900 25.900 28.567 -2.667 RESID 64 (E): H 9.280 9.280 8.943 0.337 RESID 65 (S): N 114.730 114.730 116.011 -1.281 RESID 65 (S): HA 4.640 4.640 4.520 0.120 RESID 65 (S): C 172.160 172.160 173.906 -1.746 RESID 65 (S): CA 60.890 60.890 60.405 0.485 RESID 65 (S): CB 64.910 64.910 64.049 0.861 RESID 65 (S): H 7.670 7.670 7.641 0.029 RESID 66 (T): N 117.110 117.110 118.157 -1.047 RESID 66 (T): HA 5.270 5.270 5.265 0.005 RESID 66 (T): C 173.950 173.950 173.938 0.012 RESID 66 (T): CA 62.340 62.340 62.083 0.257 RESID 66 (T): CB 70.080 70.080 70.287 -0.207 RESID 66 (T): H 8.730 8.730 8.223 0.507 RESID 67 (L): N 127.110 127.110 125.464 1.646 RESID 67 (L): HA 5.060 5.060 4.854 0.206 RESID 67 (L): C 175.770 175.770 175.003 0.767 RESID 67 (L): CA 53.900 53.900 54.118 -0.218 RESID 67 (L): CB 44.260 44.260 44.953 -0.693 RESID 67 (L): H 9.410 9.410 9.186 0.224 RESID 68 (H): N 118.380 118.380 121.655 -3.275 RESID 68 (H): HA 5.240 5.240 5.440 -0.200 RESID 68 (H): C 173.150 173.150 173.928 -0.778 RESID 68 (H): CA 55.000 55.000 54.505 0.495 RESID 68 (H): CB 30.530 30.530 32.630 -2.100 RESID 68 (H): H 9.230 9.230 9.269 -0.039 RESID 69 (L): N 124.460 124.460 128.579 -4.119 RESID 69 (L): HA 5.190 5.190 4.980 0.210 RESID 69 (L): C 175.270 175.270 174.324 0.946 RESID 69 (L): CA 53.890 53.890 53.824 0.066 RESID 69 (L): CB 44.380 44.380 44.319 0.061 RESID 69 (L): H 8.340 8.340 8.118 0.222 RESID 70 (V): N 126.940 126.940 124.867 2.073 RESID 70 (V): HA 4.350 4.350 4.357 -0.007 RESID 70 (V): C 174.000 174.000 174.618 -0.618 RESID 70 (V): CA 60.800 60.800 60.961 -0.161 RESID 70 (V): CB 34.910 34.910 35.185 -0.275 RESID 70 (V): H 9.200 9.200 9.080 0.120 RESID 71 (L): N 123.130 123.130 123.123 0.007 RESID 71 (L): HA 5.060 5.060 5.242 -0.182 RESID 71 (L): C 177.830 177.830 177.497 0.333 RESID 71 (L): CA 53.940 53.940 52.582 1.358 RESID 71 (L): CB 42.850 42.850 43.355 -0.505 RESID 71 (L): H 8.120 8.120 8.219 -0.099 RESID 72 (R): N 123.490 123.490 121.095 2.395 RESID 72 (R): HA 4.301 4.301 4.304 -0.003 RESID 72 (R): C 175.350 175.350 176.020 -0.670 RESID 72 (R): CA 55.610 55.610 56.203 -0.593 RESID 72 (R): CB 31.350 31.350 30.779 0.571 RESID 72 (R): H 8.580 8.580 8.074 0.506 N HA C CA CB H RESID 3 (I): -0.137 -0.384 -0.849 0.507 -0.152 0.019 RESID 4 (F): -0.975 0.047 0.214 -0.578 -0.237 0.191 RESID 5 (V): -1.332 -0.414 0.161 -0.241 -0.390 -0.001 RESID 6 (K): -0.382 -0.025 1.205 0.332 -1.182 -0.437 RESID 7 (T): -0.683 0.287 0.293 0.688 -0.583 -0.078 RESID 8 (L): 1.155 0.014 0.494 0.013 0.354 0.171 RESID 9 (T): -4.013 0.106 -0.254 -0.440 0.304 -0.110 RESID 10 (G): -2.756 ----- 0.484 0.192 ----- -0.338 RESID 11 (K): 1.075 -0.138 0.654 0.236 -0.411 -0.875 RESID 12 (T): -0.182 -0.120 -0.047 0.585 -0.093 0.381 RESID 13 (I): 4.872 -0.219 0.472 0.734 0.547 0.174 RESID 14 (T): 0.709 -0.038 -0.180 0.090 -0.267 0.235 RESID 15 (L): -1.054 -0.022 -0.291 -0.584 1.440 -0.281 RESID 16 (E): -0.855 -0.114 -0.521 -0.274 -0.438 -0.430 RESID 17 (V): -1.689 -0.108 -0.447 -0.168 1.441 0.092 RESID 18 (E): -2.198 0.353 0.283 -0.291 -0.664 0.132 RESID 19 (P): ----- -0.086 -2.685 -0.117 0.018 ----- RESID 20 (S): -7.234 0.001 0.667 -0.662 0.303 -1.048 RESID 21 (D): 0.321 0.037 0.332 0.269 -0.500 0.480 RESID 22 (T): -5.193 0.311 0.681 -2.183 0.415 -0.263 RESID 23 (I): -1.435 -0.145 1.317 1.022 -1.446 -0.217 RESID 24 (E): -0.595 0.040 0.117 0.106 -1.176 1.305 RESID 25 (N): 2.854 0.028 0.560 -0.098 -0.184 0.259 RESID 26 (V): 0.252 -0.165 0.168 0.883 -0.677 -0.179 RESID 27 (K): -1.289 0.459 1.477 -0.633 1.477 0.056 RESID 28 (A): 1.980 -0.080 1.007 0.827 -0.849 -0.148 RESID 29 (K): -0.258 0.210 1.233 0.043 0.956 -0.363 RESID 30 (I): 0.844 -0.062 1.051 0.511 -0.834 -0.152 RESID 31 (Q): 3.061 -0.207 0.414 0.971 -0.832 0.462 RESID 32 (D): -0.922 0.011 -0.973 0.145 -0.203 -0.278 RESID 33 (K): -2.897 0.107 -0.627 -0.153 1.274 -0.153 RESID 34 (E): -0.475 0.147 0.445 -0.696 0.741 0.789 RESID 35 (G): -0.352 ----- -0.328 0.398 ----- 0.244 RESID 36 (I): -3.033 0.192 -0.743 -0.239 2.090 -1.430 RESID 37 (P): ----- 0.146 0.981 -0.607 0.656 ----- RESID 38 (P): ----- -0.184 0.479 1.230 0.932 ----- RESID 39 (D): -3.115 0.005 -0.519 -0.941 -1.004 0.003 RESID 40 (Q): -0.511 0.071 -0.263 0.153 0.986 0.096 RESID 41 (Q): -1.710 -0.068 1.298 -0.138 2.023 0.336 RESID 42 (R): -1.106 -0.135 0.562 0.167 -1.428 -0.293 RESID 43 (L): -4.389 ----- 0.519 -1.099 0.905 0.013 RESID 44 (I): 1.687 0.077 2.683 -0.572 -0.061 -0.027 RESID 45 (F): -2.094 -0.011 -0.846 0.934 1.715 0.550 RESID 46 (A): 1.305 -0.059 -0.135 0.174 0.513 -0.091 RESID 47 (G): -1.290 ----- -0.397 0.090 ----- -0.470 RESID 48 (K): 0.225 0.095 -0.737 -0.346 0.825 0.260 RESID 49 (Q): -3.777 0.441 0.089 -0.710 0.959 -0.019 RESID 50 (L): -4.009 0.021 0.290 0.507 -0.546 0.694 RESID 51 (E): -1.000 -0.011 -1.138 0.578 -0.607 0.120 RESID 52 (D): -6.731 -0.054 -0.478 -0.815 0.212 -0.681 RESID 53 (G): 1.485 ----- 0.697 -0.131 ----- 0.642 RESID 54 (R): -1.226 0.050 -0.526 0.722 -0.317 0.187 RESID 55 (T): -5.591 0.838 0.125 -2.568 2.338 -0.250 RESID 56 (L): -5.585 0.130 1.799 0.031 -0.739 -0.749 RESID 57 (S): -1.560 0.218 1.486 -1.160 -0.217 0.447 RESID 58 (D): 2.463 0.038 0.378 0.373 -0.226 -0.142 RESID 59 (Y): 0.200 0.122 -0.149 1.190 1.719 0.162 RESID 60 (N): -1.636 0.023 -0.033 0.227 -0.152 0.448 RESID 61 (I): -0.970 -0.346 -0.268 0.968 -0.898 -0.643 RESID 62 (Q): -0.858 -0.148 0.465 -0.201 0.350 -0.582 RESID 63 (K): -0.131 -0.286 -1.119 0.977 0.064 -0.033 RESID 64 (E): -4.785 -0.426 -0.996 -0.483 -2.667 0.337 RESID 65 (S): -1.281 0.120 -1.746 0.485 0.861 0.029 RESID 66 (T): -1.047 0.005 0.012 0.257 -0.207 0.507 RESID 67 (L): 1.646 0.206 0.767 -0.218 -0.693 0.224 RESID 68 (H): -3.275 -0.200 -0.778 0.495 -2.100 -0.039 RESID 69 (L): -4.119 0.210 0.946 0.066 0.061 0.222 RESID 70 (V): 2.073 -0.007 -0.618 -0.161 -0.275 0.120 RESID 71 (L): 0.007 -0.182 0.333 1.358 -0.505 -0.099 RESID 72 (R): 2.395 -0.003 -0.670 -0.593 0.571 0.506 DATA CS_STAT_INFO N RMS: 2.599 ppm Count: 68 Average Difference: 1.011 +/- 2.413 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 74 Average Difference: -0.050 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.855 ppm Count: 71 Average Difference: -0.121 +/- 0.852 ppm DATA CS_STAT_INFO CA RMS: 0.706 ppm Count: 71 Average Difference: -0.017 +/- 0.711 ppm DATA CS_STAT_INFO CB RMS: 0.975 ppm Count: 67 Average Difference: -0.061 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 68 Average Difference: -0.002 +/- 0.440 ppm ############################################################################ For conformer 286: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.009 3.211 RESID 2 (Q): HA 5.249 5.249 5.297 -0.048 RESID 2 (Q): C 175.920 175.920 175.728 0.192 RESID 2 (Q): CA 55.080 55.080 54.746 0.334 RESID 2 (Q): CB 30.760 30.760 30.481 0.279 RESID 2 (Q): H 8.900 8.900 8.348 0.552 RESID 3 (I): N 115.340 115.340 115.700 -0.360 RESID 3 (I): HA 4.213 4.213 4.243 -0.030 RESID 3 (I): C 172.450 172.450 173.506 -1.056 RESID 3 (I): CA 59.570 59.570 59.382 0.188 RESID 3 (I): CB 42.210 42.210 42.014 0.196 RESID 3 (I): H 8.320 8.320 8.753 -0.433 RESID 4 (F): N 118.110 118.110 119.593 -1.483 RESID 4 (F): HA 5.630 5.630 5.417 0.213 RESID 4 (F): C 175.320 175.320 175.209 0.111 RESID 4 (F): CA 55.210 55.210 54.714 0.496 RESID 4 (F): CB 41.480 41.480 41.174 0.306 RESID 4 (F): H 8.610 8.610 8.563 0.047 RESID 5 (V): N 121.000 121.000 122.697 -1.697 RESID 5 (V): HA 4.725 4.725 4.863 -0.138 RESID 5 (V): C 174.870 174.870 174.775 0.095 RESID 5 (V): CA 60.620 60.620 61.099 -0.479 RESID 5 (V): CB 34.230 34.230 34.273 -0.043 RESID 5 (V): H 9.300 9.300 9.280 0.020 RESID 6 (K): N 127.520 127.520 127.115 0.405 RESID 6 (K): HA 5.367 5.367 5.378 -0.011 RESID 6 (K): C 177.140 177.140 176.764 0.376 RESID 6 (K): CA 54.520 54.520 54.204 0.316 RESID 6 (K): CB 35.050 35.050 34.310 0.740 RESID 6 (K): H 8.820 8.820 9.157 -0.337 RESID 7 (T): N 115.400 115.400 115.136 0.264 RESID 7 (T): HA 4.970 4.970 4.630 0.340 RESID 7 (T): C 176.910 176.910 176.745 0.165 RESID 7 (T): CA 60.470 60.470 61.305 -0.835 RESID 7 (T): CB 70.630 70.630 70.351 0.279 RESID 7 (T): H 8.730 8.730 8.938 -0.208 RESID 8 (L): N 121.330 121.330 116.087 5.243 RESID 8 (L): HA 4.310 4.310 4.616 -0.306 RESID 8 (L): C 178.800 178.800 177.206 1.594 RESID 8 (L): CA 57.580 57.580 56.700 0.881 RESID 8 (L): CB 41.970 41.970 41.772 0.198 RESID 8 (L): H 9.100 9.100 8.288 0.812 RESID 9 (T): N 105.590 105.590 110.896 -5.306 RESID 9 (T): HA 4.428 4.428 4.442 -0.014 RESID 9 (T): C 175.520 175.520 175.439 0.081 RESID 9 (T): CA 61.400 61.400 61.217 0.184 RESID 9 (T): CB 69.140 69.140 68.903 0.237 RESID 9 (T): H 7.630 7.630 7.735 -0.105 RESID 10 (G): N 108.890 108.890 111.086 -2.196 RESID 10 (G): C 174.070 174.070 173.426 0.644 RESID 10 (G): CA 45.460 45.460 45.153 0.307 RESID 10 (G): H 7.810 7.810 8.393 -0.583 RESID 11 (K): N 121.600 121.600 120.575 1.025 RESID 11 (K): HA 4.361 4.361 4.771 -0.410 RESID 11 (K): C 175.940 175.940 175.055 0.885 RESID 11 (K): CA 56.280 56.280 54.615 1.665 RESID 11 (K): CB 33.200 33.200 34.617 -1.417 RESID 11 (K): H 7.280 7.280 7.621 -0.341 RESID 12 (T): N 120.440 120.440 119.799 0.641 RESID 12 (T): HA 5.046 5.046 5.476 -0.430 RESID 12 (T): C 174.320 174.320 174.571 -0.251 RESID 12 (T): CA 62.390 62.390 61.646 0.744 RESID 12 (T): CB 69.910 69.910 70.318 -0.408 RESID 12 (T): H 8.650 8.650 8.394 0.256 RESID 13 (I): N 127.110 127.110 122.444 4.666 RESID 13 (I): HA 4.544 4.544 4.716 -0.172 RESID 13 (I): C 175.220 175.220 174.549 0.671 RESID 13 (I): CA 59.980 59.980 59.687 0.293 RESID 13 (I): CB 40.950 40.950 41.965 -1.016 RESID 13 (I): H 9.450 9.450 9.154 0.296 RESID 14 (T): N 121.520 121.520 120.833 0.687 RESID 14 (T): HA 4.964 4.964 5.353 -0.389 RESID 14 (T): C 173.790 173.790 173.876 -0.086 RESID 14 (T): CA 61.940 61.940 62.135 -0.195 RESID 14 (T): CB 69.650 69.650 70.182 -0.532 RESID 14 (T): H 8.710 8.710 8.612 0.098 RESID 15 (L): N 124.800 124.800 125.349 -0.549 RESID 15 (L): HA 4.780 4.780 4.808 -0.028 RESID 15 (L): C 174.670 174.670 175.022 -0.352 RESID 15 (L): CA 52.830 52.830 53.831 -1.001 RESID 15 (L): CB 47.070 47.070 45.359 1.711 RESID 15 (L): H 8.710 8.710 8.819 -0.109 RESID 16 (E): N 122.160 122.160 122.596 -0.436 RESID 16 (E): HA 4.917 4.917 5.461 -0.544 RESID 16 (E): C 175.860 175.860 176.188 -0.328 RESID 16 (E): CA 54.820 54.820 55.273 -0.453 RESID 16 (E): CB 29.450 29.450 31.267 -1.817 RESID 16 (E): H 8.140 8.140 8.670 -0.530 RESID 17 (V): N 117.210 117.210 118.451 -1.241 RESID 17 (V): HA 4.714 4.714 5.051 -0.337 RESID 17 (V): C 174.160 174.160 174.396 -0.236 RESID 17 (V): CA 58.430 58.430 58.805 -0.375 RESID 17 (V): CB 36.400 36.400 35.871 0.529 RESID 17 (V): H 8.900 8.900 8.895 0.005 RESID 18 (E): N 118.990 118.990 122.017 -3.027 RESID 18 (E): HA 5.079 5.079 4.936 0.143 RESID 18 (E): C 176.160 176.160 175.181 0.979 RESID 18 (E): CA 52.720 52.720 52.074 0.646 RESID 18 (E): CB 30.310 30.310 31.622 -1.312 RESID 18 (E): H 8.640 8.640 9.009 -0.369 RESID 19 (P): HA 4.141 4.141 4.348 -0.207 RESID 19 (P): C 175.310 175.310 177.290 -1.980 RESID 19 (P): CA 65.470 65.470 64.979 0.491 RESID 19 (P): CB 31.950 31.950 31.800 0.150 RESID 20 (S): N 103.400 103.400 109.761 -6.361 RESID 20 (S): HA 4.370 4.370 4.319 0.051 RESID 20 (S): C 174.660 174.660 174.501 0.159 RESID 20 (S): CA 57.400 57.400 59.288 -1.888 RESID 20 (S): CB 63.370 63.370 62.439 0.931 RESID 20 (S): H 7.040 7.040 8.041 -1.001 RESID 21 (D): N 123.480 123.480 124.561 -1.081 RESID 21 (D): HA 4.695 4.695 4.648 0.047 RESID 21 (D): C 176.360 176.360 176.213 0.147 RESID 21 (D): CA 55.700 55.700 55.231 0.469 RESID 21 (D): CB 40.800 40.800 41.536 -0.736 RESID 21 (D): H 8.030 8.030 8.077 -0.047 RESID 22 (T): N 108.800 108.800 113.226 -4.426 RESID 22 (T): HA 4.920 4.920 5.124 -0.204 RESID 22 (T): C 176.750 176.750 176.492 0.258 RESID 22 (T): CA 59.690 59.690 60.438 -0.748 RESID 22 (T): CB 71.200 71.200 70.867 0.333 RESID 22 (T): H 7.900 7.900 8.462 -0.562 RESID 23 (I): N 121.190 121.190 121.644 -0.454 RESID 23 (I): HA 3.657 3.657 3.824 -0.167 RESID 23 (I): C 179.040 179.040 177.855 1.185 RESID 23 (I): CA 62.260 62.260 62.448 -0.188 RESID 23 (I): CB 34.350 34.350 36.195 -1.845 RESID 23 (I): H 8.560 8.560 8.540 0.020 RESID 24 (E): N 120.830 120.830 121.694 -0.864 RESID 24 (E): HA 3.917 3.917 3.906 0.011 RESID 24 (E): C 178.640 178.640 178.463 0.177 RESID 24 (E): CA 60.220 60.220 60.233 -0.013 RESID 24 (E): CB 28.280 28.280 29.440 -1.160 RESID 24 (E): H 9.760 9.760 8.288 1.472 RESID 25 (N): N 120.570 120.570 118.456 2.114 RESID 25 (N): HA 4.525 4.525 4.470 0.055 RESID 25 (N): C 178.380 178.380 178.154 0.226 RESID 25 (N): CA 56.060 56.060 56.303 -0.243 RESID 25 (N): CB 38.450 38.450 38.552 -0.102 RESID 25 (N): H 7.920 7.920 7.877 0.043 RESID 26 (V): N 121.710 121.710 121.229 0.481 RESID 26 (V): HA 3.397 3.397 3.633 -0.236 RESID 26 (V): C 177.950 177.950 177.488 0.462 RESID 26 (V): CA 67.660 67.660 67.056 0.604 RESID 26 (V): CB 30.840 30.840 31.327 -0.487 RESID 26 (V): H 8.070 8.070 8.384 -0.314 RESID 27 (K): N 118.860 118.860 120.501 -1.641 RESID 27 (K): HA 4.580 4.580 4.247 0.333 RESID 27 (K): C 180.550 180.550 179.172 1.378 RESID 27 (K): CA 59.250 59.250 59.457 -0.207 RESID 27 (K): CB 33.730 33.730 32.269 1.461 RESID 27 (K): H 8.560 8.560 8.093 0.467 RESID 28 (A): N 123.440 123.440 122.796 0.644 RESID 28 (A): HA 4.160 4.160 3.954 0.206 RESID 28 (A): C 180.300 180.300 179.064 1.236 RESID 28 (A): CA 55.370 55.370 55.522 -0.152 RESID 28 (A): CB 17.710 17.710 18.290 -0.580 RESID 28 (A): H 8.060 8.060 8.311 -0.251 RESID 29 (K): N 119.940 119.940 118.687 1.253 RESID 29 (K): HA 4.207 4.207 4.051 0.156 RESID 29 (K): C 180.320 180.320 179.068 1.252 RESID 29 (K): CA 59.650 59.650 59.156 0.494 RESID 29 (K): CB 33.290 33.290 32.424 0.866 RESID 29 (K): H 7.850 7.850 7.693 0.157 RESID 30 (I): N 121.080 121.080 120.770 0.310 RESID 30 (I): HA 3.507 3.507 3.597 -0.090 RESID 30 (I): C 178.310 178.310 177.232 1.078 RESID 30 (I): CA 66.150 66.150 65.321 0.829 RESID 30 (I): CB 36.800 36.800 37.761 -0.961 RESID 30 (I): H 8.280 8.280 8.308 -0.028 RESID 31 (Q): N 123.490 123.490 120.801 2.689 RESID 31 (Q): HA 3.829 3.829 3.959 -0.130 RESID 31 (Q): C 178.890 178.890 178.202 0.688 RESID 31 (Q): CA 60.000 60.000 59.459 0.541 RESID 31 (Q): CB 27.720 27.720 28.453 -0.734 RESID 31 (Q): H 8.580 8.580 8.013 0.567 RESID 32 (D): N 119.360 119.360 118.710 0.650 RESID 32 (D): HA 4.354 4.354 4.407 -0.053 RESID 32 (D): C 177.250 177.250 178.101 -0.851 RESID 32 (D): CA 57.190 57.190 56.552 0.638 RESID 32 (D): CB 40.580 40.580 40.670 -0.090 RESID 32 (D): H 8.010 8.010 8.041 -0.031 RESID 33 (K): N 115.130 115.130 119.213 -4.083 RESID 33 (K): HA 4.337 4.337 4.204 0.133 RESID 33 (K): C 177.870 177.870 178.551 -0.681 RESID 33 (K): CA 58.050 58.050 58.321 -0.271 RESID 33 (K): CB 34.170 34.170 32.996 1.174 RESID 33 (K): H 7.430 7.430 7.583 -0.153 RESID 34 (E): N 113.870 113.870 114.710 -0.840 RESID 34 (E): HA 4.625 4.625 4.521 0.104 RESID 34 (E): C 177.840 177.840 177.244 0.596 RESID 34 (E): CA 55.170 55.170 55.872 -0.702 RESID 34 (E): CB 32.660 32.660 30.790 1.870 RESID 34 (E): H 8.740 8.740 8.317 0.423 RESID 35 (G): N 108.650 108.650 108.554 0.096 RESID 35 (G): C 173.960 173.960 174.165 -0.205 RESID 35 (G): CA 46.080 46.080 45.511 0.569 RESID 35 (G): H 8.530 8.530 8.312 0.218 RESID 36 (I): N 119.880 119.880 121.860 -1.980 RESID 36 (I): HA 4.445 4.445 4.310 0.135 RESID 36 (I): C 173.590 173.590 174.087 -0.497 RESID 36 (I): CA 57.750 57.750 57.698 0.052 RESID 36 (I): CB 40.580 40.580 38.815 1.765 RESID 36 (I): H 6.150 6.150 7.542 -1.392 RESID 37 (P): HA 4.634 4.634 4.857 -0.223 RESID 37 (P): C 176.940 176.940 176.411 0.529 RESID 37 (P): CA 61.660 61.660 61.819 -0.159 RESID 37 (P): CB 31.850 31.850 31.468 0.383 RESID 38 (P): HA 4.117 4.117 4.208 -0.091 RESID 38 (P): C 178.320 178.320 178.474 -0.154 RESID 38 (P): CA 66.260 66.260 65.437 0.823 RESID 38 (P): CB 32.890 32.890 31.982 0.908 RESID 39 (D): N 113.380 113.380 115.945 -2.565 RESID 39 (D): HA 4.430 4.430 4.358 0.072 RESID 39 (D): C 177.090 177.090 177.326 -0.236 RESID 39 (D): CA 55.640 55.640 56.574 -0.934 RESID 39 (D): CB 39.540 39.540 40.227 -0.687 RESID 39 (D): H 8.550 8.550 8.729 -0.179 RESID 40 (Q): N 116.780 116.780 115.317 1.463 RESID 40 (Q): HA 4.464 4.464 4.339 0.125 RESID 40 (Q): C 175.380 175.380 175.757 -0.377 RESID 40 (Q): CA 55.640 55.640 55.921 -0.281 RESID 40 (Q): CB 30.140 30.140 29.189 0.951 RESID 40 (Q): H 7.820 7.820 7.639 0.181 RESID 41 (Q): N 117.720 117.720 119.231 -1.511 RESID 41 (Q): HA 4.244 4.244 4.423 -0.179 RESID 41 (Q): C 176.300 176.300 174.654 1.646 RESID 41 (Q): CA 56.470 56.470 55.920 0.550 RESID 41 (Q): CB 31.650 31.650 30.062 1.588 RESID 41 (Q): H 7.480 7.480 7.634 -0.154 RESID 42 (R): N 122.680 122.680 124.330 -1.650 RESID 42 (R): HA 4.500 4.500 4.656 -0.156 RESID 42 (R): C 174.050 174.050 174.198 -0.148 RESID 42 (R): CA 55.050 55.050 54.541 0.509 RESID 42 (R): CB 31.750 31.750 33.115 -1.365 RESID 42 (R): H 8.530 8.530 8.456 0.074 RESID 43 (L): N 124.040 124.040 127.086 -3.046 RESID 43 (L): C 175.290 175.290 175.872 -0.582 RESID 43 (L): CA 52.980 52.980 54.009 -1.029 RESID 43 (L): CB 45.790 45.790 43.977 1.813 RESID 43 (L): H 8.820 8.820 8.822 -0.002 RESID 44 (I): N 121.920 121.920 121.768 0.152 RESID 44 (I): HA 4.992 4.992 5.062 -0.070 RESID 44 (I): C 176.060 176.060 174.270 1.790 RESID 44 (I): CA 58.980 58.980 60.378 -1.398 RESID 44 (I): CB 41.420 41.420 41.954 -0.534 RESID 44 (I): H 9.030 9.030 8.910 0.120 RESID 45 (F): N 125.390 125.390 127.119 -1.729 RESID 45 (F): HA 5.045 5.045 5.029 0.016 RESID 45 (F): C 174.470 174.470 174.565 -0.095 RESID 45 (F): CA 57.020 57.020 55.911 1.109 RESID 45 (F): CB 43.760 43.760 43.172 0.588 RESID 45 (F): H 8.830 8.830 8.956 -0.126 RESID 46 (A): N 132.200 132.200 129.167 3.033 RESID 46 (A): HA 3.690 3.690 3.657 0.033 RESID 46 (A): C 177.290 177.290 177.912 -0.622 RESID 46 (A): CA 52.540 52.540 52.763 -0.223 RESID 46 (A): CB 16.570 16.570 16.754 -0.184 RESID 46 (A): H 8.810 8.810 8.818 -0.008 RESID 47 (G): N 102.340 102.340 102.940 -0.600 RESID 47 (G): C 173.810 173.810 174.244 -0.434 RESID 47 (G): CA 45.350 45.350 45.073 0.277 RESID 47 (G): H 8.130 8.130 8.399 -0.269 RESID 48 (K): N 121.570 121.570 121.435 0.135 RESID 48 (K): HA 4.622 4.622 4.717 -0.095 RESID 48 (K): C 174.700 174.700 175.204 -0.504 RESID 48 (K): CA 54.550 54.550 54.289 0.261 RESID 48 (K): CB 34.530 34.530 34.437 0.093 RESID 48 (K): H 7.980 7.980 7.990 -0.010 RESID 49 (Q): N 122.410 122.410 122.082 0.328 RESID 49 (Q): HA 4.560 4.560 4.688 -0.128 RESID 49 (Q): C 175.670 175.670 175.492 0.178 RESID 49 (Q): CA 55.740 55.740 55.844 -0.104 RESID 49 (Q): CB 29.000 29.000 29.183 -0.183 RESID 49 (Q): H 8.600 8.600 8.499 0.101 RESID 50 (L): N 125.520 125.520 125.977 -0.457 RESID 50 (L): HA 4.090 4.090 4.360 -0.270 RESID 50 (L): C 176.660 176.660 176.463 0.197 RESID 50 (L): CA 54.240 54.240 54.095 0.145 RESID 50 (L): CB 41.570 41.570 42.513 -0.943 RESID 50 (L): H 8.530 8.530 8.457 0.073 RESID 51 (E): N 122.940 122.940 122.731 0.209 RESID 51 (E): HA 4.488 4.488 4.517 -0.029 RESID 51 (E): C 175.870 175.870 177.036 -1.166 RESID 51 (E): CA 55.960 55.960 55.510 0.450 RESID 51 (E): CB 31.570 31.570 31.721 -0.151 RESID 51 (E): H 8.400 8.400 8.524 -0.124 RESID 52 (D): N 120.030 120.030 123.746 -3.716 RESID 52 (D): HA 4.359 4.359 4.422 -0.063 RESID 52 (D): C 177.330 177.330 177.762 -0.432 RESID 52 (D): CA 56.960 56.960 57.745 -0.785 RESID 52 (D): CB 40.850 40.850 40.736 0.114 RESID 52 (D): H 8.160 8.160 8.841 -0.681 RESID 53 (G): N 106.660 106.660 105.335 1.325 RESID 53 (G): C 174.870 174.870 173.971 0.899 RESID 53 (G): CA 45.170 45.170 44.618 0.552 RESID 53 (G): H 9.390 9.390 8.396 0.994 RESID 54 (R): N 119.050 119.050 120.884 -1.834 RESID 54 (R): HA 4.695 4.695 4.610 0.085 RESID 54 (R): C 175.350 175.350 176.002 -0.652 RESID 54 (R): CA 54.390 54.390 53.703 0.687 RESID 54 (R): CB 32.650 32.650 31.872 0.778 RESID 54 (R): H 7.460 7.460 7.495 -0.035 RESID 55 (T): N 108.400 108.400 113.590 -5.190 RESID 55 (T): HA 5.240 5.240 4.603 0.637 RESID 55 (T): C 176.560 176.560 176.322 0.238 RESID 55 (T): CA 59.690 59.690 61.298 -1.608 RESID 55 (T): CB 72.260 72.260 70.317 1.942 RESID 55 (T): H 8.730 8.730 8.757 -0.027 RESID 56 (L): N 117.920 117.920 122.811 -4.891 RESID 56 (L): HA 4.060 4.060 4.072 -0.012 RESID 56 (L): C 180.810 180.810 178.837 1.973 RESID 56 (L): CA 58.710 58.710 58.218 0.492 RESID 56 (L): CB 40.370 40.370 41.355 -0.985 RESID 56 (L): H 8.140 8.140 8.445 -0.305 RESID 57 (S): N 113.330 113.330 115.108 -1.778 RESID 57 (S): HA 4.370 4.370 4.109 0.261 RESID 57 (S): C 178.310 178.310 176.690 1.620 RESID 57 (S): CA 61.080 61.080 62.047 -0.967 RESID 57 (S): CB 62.530 62.530 62.691 -0.161 RESID 57 (S): H 8.470 8.470 8.387 0.083 RESID 58 (D): N 124.190 124.190 121.340 2.850 RESID 58 (D): HA 4.296 4.296 4.382 -0.086 RESID 58 (D): C 177.400 177.400 176.908 0.492 RESID 58 (D): CA 57.180 57.180 56.487 0.693 RESID 58 (D): CB 40.100 40.100 40.493 -0.394 RESID 58 (D): H 7.930 7.930 7.732 0.198 RESID 59 (Y): N 115.510 115.510 116.361 -0.851 RESID 59 (Y): HA 4.670 4.670 4.754 -0.084 RESID 59 (Y): C 174.700 174.700 174.924 -0.224 RESID 59 (Y): CA 58.250 58.250 56.808 1.442 RESID 59 (Y): CB 40.070 40.070 37.843 2.228 RESID 59 (Y): H 7.250 7.250 7.286 -0.036 RESID 60 (N): N 115.900 115.900 117.910 -2.010 RESID 60 (N): HA 4.355 4.355 4.319 0.036 RESID 60 (N): C 174.340 174.340 174.354 -0.014 RESID 60 (N): CA 54.120 54.120 54.345 -0.225 RESID 60 (N): CB 37.410 37.410 37.608 -0.198 RESID 60 (N): H 8.150 8.150 7.778 0.372 RESID 61 (I): N 118.600 118.600 120.002 -1.402 RESID 61 (I): HA 3.393 3.393 3.809 -0.416 RESID 61 (I): C 174.610 174.610 175.067 -0.457 RESID 61 (I): CA 62.420 62.420 61.793 0.627 RESID 61 (I): CB 36.740 36.740 37.723 -0.983 RESID 61 (I): H 7.250 7.250 7.393 -0.143 RESID 62 (Q): N 124.740 124.740 126.526 -1.786 RESID 62 (Q): HA 4.506 4.506 4.615 -0.109 RESID 62 (Q): C 175.970 175.970 175.659 0.311 RESID 62 (Q): CA 53.660 53.660 53.715 -0.055 RESID 62 (Q): CB 31.650 31.650 31.365 0.285 RESID 62 (Q): H 7.610 7.610 8.087 -0.477 RESID 63 (K): N 120.300 120.300 119.361 0.939 RESID 63 (K): HA 4.001 4.001 4.271 -0.270 RESID 63 (K): C 175.810 175.810 177.290 -1.480 RESID 63 (K): CA 57.790 57.790 56.593 1.197 RESID 63 (K): CB 32.650 32.650 32.678 -0.028 RESID 63 (K): H 8.490 8.490 8.497 -0.007 RESID 64 (E): N 113.950 113.950 118.824 -4.874 RESID 64 (E): HA 3.465 3.465 3.128 0.337 RESID 64 (E): C 175.250 175.250 175.844 -0.594 RESID 64 (E): CA 57.890 57.890 57.478 0.412 RESID 64 (E): CB 25.900 25.900 28.905 -3.006 RESID 64 (E): H 9.280 9.280 8.839 0.441 RESID 65 (S): N 114.730 114.730 115.533 -0.803 RESID 65 (S): HA 4.640 4.640 4.415 0.225 RESID 65 (S): C 172.160 172.160 173.660 -1.500 RESID 65 (S): CA 60.890 60.890 60.339 0.551 RESID 65 (S): CB 64.910 64.910 64.195 0.715 RESID 65 (S): H 7.670 7.670 7.250 0.420 RESID 66 (T): N 117.110 117.110 118.457 -1.347 RESID 66 (T): HA 5.270 5.270 5.159 0.111 RESID 66 (T): C 173.950 173.950 174.227 -0.277 RESID 66 (T): CA 62.340 62.340 61.914 0.426 RESID 66 (T): CB 70.080 70.080 70.730 -0.650 RESID 66 (T): H 8.730 8.730 8.556 0.174 RESID 67 (L): N 127.110 127.110 127.488 -0.378 RESID 67 (L): HA 5.060 5.060 4.935 0.125 RESID 67 (L): C 175.770 175.770 175.504 0.266 RESID 67 (L): CA 53.900 53.900 54.261 -0.361 RESID 67 (L): CB 44.260 44.260 43.936 0.324 RESID 67 (L): H 9.410 9.410 9.041 0.369 RESID 68 (H): N 118.380 118.380 121.542 -3.162 RESID 68 (H): HA 5.240 5.240 5.383 -0.143 RESID 68 (H): C 173.150 173.150 173.801 -0.651 RESID 68 (H): CA 55.000 55.000 54.873 0.127 RESID 68 (H): CB 30.530 30.530 32.102 -1.572 RESID 68 (H): H 9.230 9.230 8.833 0.397 RESID 69 (L): N 124.460 124.460 128.973 -4.513 RESID 69 (L): HA 5.190 5.190 5.221 -0.031 RESID 69 (L): C 175.270 175.270 173.901 1.369 RESID 69 (L): CA 53.890 53.890 53.439 0.451 RESID 69 (L): CB 44.380 44.380 45.344 -0.964 RESID 69 (L): H 8.340 8.340 8.363 -0.023 RESID 70 (V): N 126.940 126.940 126.235 0.705 RESID 70 (V): HA 4.350 4.350 4.289 0.061 RESID 70 (V): C 174.000 174.000 174.648 -0.648 RESID 70 (V): CA 60.800 60.800 60.748 0.052 RESID 70 (V): CB 34.910 34.910 34.451 0.459 RESID 70 (V): H 9.200 9.200 8.974 0.226 RESID 71 (L): N 123.130 123.130 125.563 -2.433 RESID 71 (L): HA 5.060 5.060 4.963 0.097 RESID 71 (L): C 177.830 177.830 177.465 0.365 RESID 71 (L): CA 53.940 53.940 53.172 0.768 RESID 71 (L): CB 42.850 42.850 42.577 0.273 RESID 71 (L): H 8.120 8.120 8.285 -0.165 RESID 72 (R): N 123.490 123.490 122.578 0.912 RESID 72 (R): HA 4.301 4.301 4.283 0.018 RESID 72 (R): C 175.350 175.350 176.083 -0.733 RESID 72 (R): CA 55.610 55.610 56.388 -0.778 RESID 72 (R): CB 31.350 31.350 30.832 0.518 RESID 72 (R): H 8.580 8.580 8.447 0.133 N HA C CA CB H RESID 3 (I): -0.360 -0.030 -1.056 0.188 0.196 -0.433 RESID 4 (F): -1.483 0.213 0.111 0.496 0.306 0.047 RESID 5 (V): -1.697 -0.138 0.095 -0.479 -0.043 0.020 RESID 6 (K): 0.405 -0.011 0.376 0.316 0.740 -0.337 RESID 7 (T): 0.264 0.340 0.165 -0.835 0.279 -0.208 RESID 8 (L): 5.243 -0.306 1.594 0.881 0.198 0.812 RESID 9 (T): -5.306 -0.014 0.081 0.184 0.237 -0.105 RESID 10 (G): -2.196 ----- 0.644 0.307 ----- -0.583 RESID 11 (K): 1.025 -0.410 0.885 1.665 -1.417 -0.341 RESID 12 (T): 0.641 -0.430 -0.251 0.744 -0.408 0.256 RESID 13 (I): 4.666 -0.172 0.671 0.293 -1.016 0.296 RESID 14 (T): 0.687 -0.389 -0.086 -0.195 -0.532 0.098 RESID 15 (L): -0.549 -0.028 -0.352 -1.001 1.711 -0.109 RESID 16 (E): -0.436 -0.544 -0.328 -0.453 -1.817 -0.530 RESID 17 (V): -1.241 -0.337 -0.236 -0.375 0.529 0.005 RESID 18 (E): -3.027 0.143 0.979 0.646 -1.312 -0.369 RESID 19 (P): ----- -0.207 -1.980 0.491 0.150 ----- RESID 20 (S): -6.361 0.051 0.159 -1.888 0.931 -1.001 RESID 21 (D): -1.081 0.047 0.147 0.469 -0.736 -0.047 RESID 22 (T): -4.426 -0.204 0.258 -0.748 0.333 -0.562 RESID 23 (I): -0.454 -0.167 1.185 -0.188 -1.845 0.020 RESID 24 (E): -0.864 0.011 0.177 -0.013 -1.160 1.472 RESID 25 (N): 2.114 0.055 0.226 -0.243 -0.102 0.043 RESID 26 (V): 0.481 -0.236 0.462 0.604 -0.487 -0.314 RESID 27 (K): -1.641 0.333 1.378 -0.207 1.461 0.467 RESID 28 (A): 0.644 0.206 1.236 -0.152 -0.580 -0.251 RESID 29 (K): 1.253 0.156 1.252 0.494 0.866 0.157 RESID 30 (I): 0.310 -0.090 1.078 0.829 -0.961 -0.028 RESID 31 (Q): 2.689 -0.130 0.688 0.541 -0.734 0.567 RESID 32 (D): 0.650 -0.053 -0.851 0.638 -0.090 -0.031 RESID 33 (K): -4.083 0.133 -0.681 -0.271 1.174 -0.153 RESID 34 (E): -0.840 0.104 0.596 -0.702 1.870 0.423 RESID 35 (G): 0.096 ----- -0.205 0.569 ----- 0.218 RESID 36 (I): -1.980 0.135 -0.497 0.052 1.765 -1.392 RESID 37 (P): ----- -0.223 0.529 -0.159 0.383 ----- RESID 38 (P): ----- -0.091 -0.154 0.823 0.908 ----- RESID 39 (D): -2.565 0.072 -0.236 -0.934 -0.687 -0.179 RESID 40 (Q): 1.463 0.125 -0.377 -0.281 0.951 0.181 RESID 41 (Q): -1.511 -0.179 1.646 0.550 1.588 -0.154 RESID 42 (R): -1.650 -0.156 -0.148 0.509 -1.365 0.074 RESID 43 (L): -3.046 ----- -0.582 -1.029 1.813 -0.002 RESID 44 (I): 0.152 -0.070 1.790 -1.398 -0.534 0.120 RESID 45 (F): -1.729 0.016 -0.095 1.109 0.588 -0.126 RESID 46 (A): 3.033 0.033 -0.622 -0.223 -0.184 -0.008 RESID 47 (G): -0.600 ----- -0.434 0.277 ----- -0.269 RESID 48 (K): 0.135 -0.095 -0.504 0.261 0.093 -0.010 RESID 49 (Q): 0.328 -0.128 0.178 -0.104 -0.183 0.101 RESID 50 (L): -0.457 -0.270 0.197 0.145 -0.943 0.073 RESID 51 (E): 0.209 -0.029 -1.166 0.450 -0.151 -0.124 RESID 52 (D): -3.716 -0.063 -0.432 -0.785 0.114 -0.681 RESID 53 (G): 1.325 ----- 0.899 0.552 ----- 0.994 RESID 54 (R): -1.834 0.085 -0.652 0.687 0.778 -0.035 RESID 55 (T): -5.190 0.637 0.238 -1.608 1.942 -0.027 RESID 56 (L): -4.891 -0.012 1.973 0.492 -0.985 -0.305 RESID 57 (S): -1.778 0.261 1.620 -0.967 -0.161 0.083 RESID 58 (D): 2.850 -0.086 0.492 0.693 -0.394 0.198 RESID 59 (Y): -0.851 -0.084 -0.224 1.442 2.228 -0.036 RESID 60 (N): -2.010 0.036 -0.014 -0.225 -0.198 0.372 RESID 61 (I): -1.402 -0.416 -0.457 0.627 -0.983 -0.143 RESID 62 (Q): -1.786 -0.109 0.311 -0.055 0.285 -0.477 RESID 63 (K): 0.939 -0.270 -1.480 1.197 -0.028 -0.007 RESID 64 (E): -4.874 0.337 -0.594 0.412 -3.006 0.441 RESID 65 (S): -0.803 0.225 -1.500 0.551 0.715 0.420 RESID 66 (T): -1.347 0.111 -0.277 0.426 -0.650 0.174 RESID 67 (L): -0.378 0.125 0.266 -0.361 0.324 0.369 RESID 68 (H): -3.162 -0.143 -0.651 0.127 -1.572 0.397 RESID 69 (L): -4.513 -0.031 1.369 0.451 -0.964 -0.023 RESID 70 (V): 0.705 0.061 -0.648 0.052 0.459 0.226 RESID 71 (L): -2.433 0.097 0.365 0.768 0.273 -0.165 RESID 72 (R): 0.912 0.018 -0.733 -0.778 0.518 0.133 DATA CS_STAT_INFO N RMS: 2.436 ppm Count: 68 Average Difference: 0.796 +/- 2.319 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 74 Average Difference: 0.003 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.814 ppm Count: 71 Average Difference: -0.113 +/- 0.812 ppm DATA CS_STAT_INFO CA RMS: 0.691 ppm Count: 71 Average Difference: -0.094 +/- 0.689 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 67 Average Difference: -0.011 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 68 Average Difference: -0.004 +/- 0.419 ppm ############################################################################ For conformer 287: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.696 2.524 RESID 2 (Q): HA 5.249 5.249 5.358 -0.109 RESID 2 (Q): C 175.920 175.920 176.083 -0.163 RESID 2 (Q): CA 55.080 55.080 55.173 -0.093 RESID 2 (Q): CB 30.760 30.760 30.366 0.394 RESID 2 (Q): H 8.900 8.900 8.428 0.472 RESID 3 (I): N 115.340 115.340 114.784 0.556 RESID 3 (I): HA 4.213 4.213 4.688 -0.475 RESID 3 (I): C 172.450 172.450 173.768 -1.318 RESID 3 (I): CA 59.570 59.570 59.308 0.262 RESID 3 (I): CB 42.210 42.210 42.156 0.054 RESID 3 (I): H 8.320 8.320 8.513 -0.193 RESID 4 (F): N 118.110 118.110 119.023 -0.913 RESID 4 (F): HA 5.630 5.630 5.370 0.260 RESID 4 (F): C 175.320 175.320 174.837 0.483 RESID 4 (F): CA 55.210 55.210 56.408 -1.198 RESID 4 (F): CB 41.480 41.480 42.185 -0.705 RESID 4 (F): H 8.610 8.610 8.245 0.365 RESID 5 (V): N 121.000 121.000 124.578 -3.578 RESID 5 (V): HA 4.725 4.725 4.866 -0.141 RESID 5 (V): C 174.870 174.870 174.708 0.162 RESID 5 (V): CA 60.620 60.620 61.448 -0.828 RESID 5 (V): CB 34.230 34.230 33.471 0.759 RESID 5 (V): H 9.300 9.300 9.382 -0.082 RESID 6 (K): N 127.520 127.520 129.784 -2.264 RESID 6 (K): HA 5.367 5.367 5.088 0.279 RESID 6 (K): C 177.140 177.140 176.242 0.898 RESID 6 (K): CA 54.520 54.520 54.218 0.302 RESID 6 (K): CB 35.050 35.050 34.200 0.850 RESID 6 (K): H 8.820 8.820 9.390 -0.570 RESID 7 (T): N 115.400 115.400 118.882 -3.482 RESID 7 (T): HA 4.970 4.970 4.861 0.109 RESID 7 (T): C 176.910 176.910 176.076 0.834 RESID 7 (T): CA 60.470 60.470 60.946 -0.476 RESID 7 (T): CB 70.630 70.630 70.327 0.303 RESID 7 (T): H 8.730 8.730 8.960 -0.230 RESID 8 (L): N 121.330 121.330 122.976 -1.646 RESID 8 (L): HA 4.310 4.310 4.225 0.085 RESID 8 (L): C 178.800 178.800 177.654 1.146 RESID 8 (L): CA 57.580 57.580 57.688 -0.108 RESID 8 (L): CB 41.970 41.970 42.061 -0.091 RESID 8 (L): H 9.100 9.100 8.533 0.567 RESID 9 (T): N 105.590 105.590 110.000 -4.410 RESID 9 (T): HA 4.428 4.428 4.345 0.083 RESID 9 (T): C 175.520 175.520 175.158 0.362 RESID 9 (T): CA 61.400 61.400 62.072 -0.672 RESID 9 (T): CB 69.140 69.140 68.292 0.848 RESID 9 (T): H 7.630 7.630 7.671 -0.041 RESID 10 (G): N 108.890 108.890 109.887 -0.997 RESID 10 (G): C 174.070 174.070 173.883 0.187 RESID 10 (G): CA 45.460 45.460 45.333 0.127 RESID 10 (G): H 7.810 7.810 7.737 0.073 RESID 11 (K): N 121.600 121.600 120.993 0.607 RESID 11 (K): HA 4.361 4.361 4.541 -0.180 RESID 11 (K): C 175.940 175.940 175.132 0.808 RESID 11 (K): CA 56.280 56.280 56.162 0.118 RESID 11 (K): CB 33.200 33.200 33.728 -0.528 RESID 11 (K): H 7.280 7.280 7.677 -0.397 RESID 12 (T): N 120.440 120.440 118.507 1.933 RESID 12 (T): HA 5.046 5.046 5.471 -0.425 RESID 12 (T): C 174.320 174.320 174.364 -0.044 RESID 12 (T): CA 62.390 62.390 61.437 0.953 RESID 12 (T): CB 69.910 69.910 70.515 -0.605 RESID 12 (T): H 8.650 8.650 8.256 0.394 RESID 13 (I): N 127.110 127.110 120.253 6.857 RESID 13 (I): HA 4.544 4.544 4.704 -0.160 RESID 13 (I): C 175.220 175.220 174.442 0.778 RESID 13 (I): CA 59.980 59.980 59.228 0.752 RESID 13 (I): CB 40.950 40.950 41.232 -0.282 RESID 13 (I): H 9.450 9.450 9.244 0.206 RESID 14 (T): N 121.520 121.520 119.879 1.641 RESID 14 (T): HA 4.964 4.964 4.989 -0.025 RESID 14 (T): C 173.790 173.790 173.705 0.085 RESID 14 (T): CA 61.940 61.940 61.074 0.866 RESID 14 (T): CB 69.650 69.650 70.004 -0.354 RESID 14 (T): H 8.710 8.710 8.502 0.208 RESID 15 (L): N 124.800 124.800 124.189 0.611 RESID 15 (L): HA 4.780 4.780 4.657 0.123 RESID 15 (L): C 174.670 174.670 174.415 0.255 RESID 15 (L): CA 52.830 52.830 53.529 -0.699 RESID 15 (L): CB 47.070 47.070 46.108 0.962 RESID 15 (L): H 8.710 8.710 8.518 0.192 RESID 16 (E): N 122.160 122.160 122.582 -0.422 RESID 16 (E): HA 4.917 4.917 5.055 -0.138 RESID 16 (E): C 175.860 175.860 175.953 -0.093 RESID 16 (E): CA 54.820 54.820 55.371 -0.551 RESID 16 (E): CB 29.450 29.450 30.396 -0.946 RESID 16 (E): H 8.140 8.140 8.571 -0.431 RESID 17 (V): N 117.210 117.210 121.756 -4.546 RESID 17 (V): HA 4.714 4.714 4.888 -0.174 RESID 17 (V): C 174.160 174.160 174.610 -0.450 RESID 17 (V): CA 58.430 58.430 59.751 -1.321 RESID 17 (V): CB 36.400 36.400 35.982 0.418 RESID 17 (V): H 8.900 8.900 8.851 0.049 RESID 18 (E): N 118.990 118.990 119.349 -0.359 RESID 18 (E): HA 5.079 5.079 4.832 0.247 RESID 18 (E): C 176.160 176.160 175.616 0.544 RESID 18 (E): CA 52.720 52.720 52.901 -0.181 RESID 18 (E): CB 30.310 30.310 31.411 -1.101 RESID 18 (E): H 8.640 8.640 8.640 -0.000 RESID 19 (P): HA 4.141 4.141 4.329 -0.188 RESID 19 (P): C 175.310 175.310 177.362 -2.052 RESID 19 (P): CA 65.470 65.470 64.821 0.649 RESID 19 (P): CB 31.950 31.950 31.813 0.137 RESID 20 (S): N 103.400 103.400 111.037 -7.637 RESID 20 (S): HA 4.370 4.370 4.393 -0.023 RESID 20 (S): C 174.660 174.660 174.444 0.216 RESID 20 (S): CA 57.400 57.400 57.788 -0.388 RESID 20 (S): CB 63.370 63.370 62.997 0.373 RESID 20 (S): H 7.040 7.040 8.038 -0.998 RESID 21 (D): N 123.480 123.480 125.111 -1.631 RESID 21 (D): HA 4.695 4.695 4.736 -0.041 RESID 21 (D): C 176.360 176.360 175.479 0.881 RESID 21 (D): CA 55.700 55.700 55.068 0.632 RESID 21 (D): CB 40.800 40.800 41.282 -0.482 RESID 21 (D): H 8.030 8.030 8.168 -0.138 RESID 22 (T): N 108.800 108.800 110.546 -1.746 RESID 22 (T): HA 4.920 4.920 4.918 0.002 RESID 22 (T): C 176.750 176.750 176.112 0.638 RESID 22 (T): CA 59.690 59.690 60.892 -1.202 RESID 22 (T): CB 71.200 71.200 70.763 0.438 RESID 22 (T): H 7.900 7.900 8.226 -0.326 RESID 23 (I): N 121.190 121.190 121.571 -0.381 RESID 23 (I): HA 3.657 3.657 3.936 -0.279 RESID 23 (I): C 179.040 179.040 177.298 1.742 RESID 23 (I): CA 62.260 62.260 62.267 -0.007 RESID 23 (I): CB 34.350 34.350 36.538 -2.188 RESID 23 (I): H 8.560 8.560 8.472 0.088 RESID 24 (E): N 120.830 120.830 122.082 -1.252 RESID 24 (E): HA 3.917 3.917 3.877 0.040 RESID 24 (E): C 178.640 178.640 178.466 0.174 RESID 24 (E): CA 60.220 60.220 60.226 -0.006 RESID 24 (E): CB 28.280 28.280 29.363 -1.083 RESID 24 (E): H 9.760 9.760 8.125 1.635 RESID 25 (N): N 120.570 120.570 117.850 2.720 RESID 25 (N): HA 4.525 4.525 4.495 0.030 RESID 25 (N): C 178.380 178.380 177.935 0.445 RESID 25 (N): CA 56.060 56.060 55.966 0.094 RESID 25 (N): CB 38.450 38.450 38.767 -0.317 RESID 25 (N): H 7.920 7.920 7.644 0.276 RESID 26 (V): N 121.710 121.710 120.581 1.129 RESID 26 (V): HA 3.397 3.397 3.519 -0.122 RESID 26 (V): C 177.950 177.950 177.711 0.239 RESID 26 (V): CA 67.660 67.660 66.686 0.974 RESID 26 (V): CB 30.840 30.840 31.599 -0.759 RESID 26 (V): H 8.070 8.070 7.690 0.380 RESID 27 (K): N 118.860 118.860 119.944 -1.084 RESID 27 (K): HA 4.580 4.580 4.156 0.424 RESID 27 (K): C 180.550 180.550 178.988 1.562 RESID 27 (K): CA 59.250 59.250 59.751 -0.501 RESID 27 (K): CB 33.730 33.730 32.185 1.545 RESID 27 (K): H 8.560 8.560 8.393 0.167 RESID 28 (A): N 123.440 123.440 121.617 1.823 RESID 28 (A): HA 4.160 4.160 4.121 0.039 RESID 28 (A): C 180.300 180.300 179.306 0.994 RESID 28 (A): CA 55.370 55.370 55.058 0.312 RESID 28 (A): CB 17.710 17.710 18.400 -0.690 RESID 28 (A): H 8.060 8.060 7.753 0.307 RESID 29 (K): N 119.940 119.940 119.026 0.914 RESID 29 (K): HA 4.207 4.207 4.085 0.122 RESID 29 (K): C 180.320 180.320 179.122 1.198 RESID 29 (K): CA 59.650 59.650 59.178 0.472 RESID 29 (K): CB 33.290 33.290 32.410 0.880 RESID 29 (K): H 7.850 7.850 7.504 0.346 RESID 30 (I): N 121.080 121.080 121.580 -0.500 RESID 30 (I): HA 3.507 3.507 3.560 -0.053 RESID 30 (I): C 178.310 178.310 177.557 0.753 RESID 30 (I): CA 66.150 66.150 65.539 0.611 RESID 30 (I): CB 36.800 36.800 37.740 -0.940 RESID 30 (I): H 8.280 8.280 8.351 -0.071 RESID 31 (Q): N 123.490 123.490 120.136 3.354 RESID 31 (Q): HA 3.829 3.829 3.856 -0.027 RESID 31 (Q): C 178.890 178.890 178.446 0.444 RESID 31 (Q): CA 60.000 60.000 59.270 0.730 RESID 31 (Q): CB 27.720 27.720 28.488 -0.768 RESID 31 (Q): H 8.580 8.580 8.525 0.055 RESID 32 (D): N 119.360 119.360 119.716 -0.356 RESID 32 (D): HA 4.354 4.354 4.392 -0.038 RESID 32 (D): C 177.250 177.250 178.022 -0.772 RESID 32 (D): CA 57.190 57.190 56.804 0.386 RESID 32 (D): CB 40.580 40.580 40.837 -0.257 RESID 32 (D): H 8.010 8.010 8.425 -0.415 RESID 33 (K): N 115.130 115.130 117.690 -2.560 RESID 33 (K): HA 4.337 4.337 4.255 0.082 RESID 33 (K): C 177.870 177.870 177.861 0.009 RESID 33 (K): CA 58.050 58.050 58.321 -0.271 RESID 33 (K): CB 34.170 34.170 33.520 0.650 RESID 33 (K): H 7.430 7.430 7.591 -0.161 RESID 34 (E): N 113.870 113.870 114.455 -0.585 RESID 34 (E): HA 4.625 4.625 4.461 0.164 RESID 34 (E): C 177.840 177.840 176.942 0.898 RESID 34 (E): CA 55.170 55.170 56.114 -0.944 RESID 34 (E): CB 32.660 32.660 31.888 0.772 RESID 34 (E): H 8.740 8.740 8.029 0.711 RESID 35 (G): N 108.650 108.650 108.371 0.279 RESID 35 (G): C 173.960 173.960 174.293 -0.333 RESID 35 (G): CA 46.080 46.080 45.897 0.183 RESID 35 (G): H 8.530 8.530 8.358 0.172 RESID 36 (I): N 119.880 119.880 123.124 -3.244 RESID 36 (I): HA 4.445 4.445 4.383 0.062 RESID 36 (I): C 173.590 173.590 174.618 -1.028 RESID 36 (I): CA 57.750 57.750 57.248 0.502 RESID 36 (I): CB 40.580 40.580 38.550 2.030 RESID 36 (I): H 6.150 6.150 7.695 -1.545 RESID 37 (P): HA 4.634 4.634 4.757 -0.123 RESID 37 (P): C 176.940 176.940 176.328 0.612 RESID 37 (P): CA 61.660 61.660 61.396 0.264 RESID 37 (P): CB 31.850 31.850 31.818 0.032 RESID 38 (P): HA 4.117 4.117 4.241 -0.124 RESID 38 (P): C 178.320 178.320 178.781 -0.461 RESID 38 (P): CA 66.260 66.260 65.663 0.597 RESID 38 (P): CB 32.890 32.890 31.902 0.988 RESID 39 (D): N 113.380 113.380 118.029 -4.649 RESID 39 (D): HA 4.430 4.430 4.364 0.066 RESID 39 (D): C 177.090 177.090 177.730 -0.640 RESID 39 (D): CA 55.640 55.640 56.677 -1.037 RESID 39 (D): CB 39.540 39.540 40.426 -0.886 RESID 39 (D): H 8.550 8.550 8.616 -0.066 RESID 40 (Q): N 116.780 116.780 116.194 0.586 RESID 40 (Q): HA 4.464 4.464 4.342 0.122 RESID 40 (Q): C 175.380 175.380 175.902 -0.522 RESID 40 (Q): CA 55.640 55.640 55.501 0.139 RESID 40 (Q): CB 30.140 30.140 28.933 1.207 RESID 40 (Q): H 7.820 7.820 8.206 -0.386 RESID 41 (Q): N 117.720 117.720 119.238 -1.518 RESID 41 (Q): HA 4.244 4.244 4.471 -0.227 RESID 41 (Q): C 176.300 176.300 175.420 0.880 RESID 41 (Q): CA 56.470 56.470 56.002 0.468 RESID 41 (Q): CB 31.650 31.650 30.136 1.514 RESID 41 (Q): H 7.480 7.480 7.278 0.202 RESID 42 (R): N 122.680 122.680 122.324 0.356 RESID 42 (R): HA 4.500 4.500 4.634 -0.134 RESID 42 (R): C 174.050 174.050 174.659 -0.609 RESID 42 (R): CA 55.050 55.050 55.045 0.005 RESID 42 (R): CB 31.750 31.750 32.126 -0.376 RESID 42 (R): H 8.530 8.530 8.866 -0.336 RESID 43 (L): N 124.040 124.040 126.389 -2.349 RESID 43 (L): C 175.290 175.290 175.502 -0.212 RESID 43 (L): CA 52.980 52.980 54.376 -1.396 RESID 43 (L): CB 45.790 45.790 42.997 2.793 RESID 43 (L): H 8.820 8.820 8.852 -0.032 RESID 44 (I): N 121.920 121.920 122.164 -0.244 RESID 44 (I): HA 4.992 4.992 4.792 0.200 RESID 44 (I): C 176.060 176.060 174.082 1.978 RESID 44 (I): CA 58.980 58.980 60.448 -1.468 RESID 44 (I): CB 41.420 41.420 42.073 -0.653 RESID 44 (I): H 9.030 9.030 9.159 -0.129 RESID 45 (F): N 125.390 125.390 125.600 -0.210 RESID 45 (F): HA 5.045 5.045 5.035 0.010 RESID 45 (F): C 174.470 174.470 174.495 -0.025 RESID 45 (F): CA 57.020 57.020 56.560 0.460 RESID 45 (F): CB 43.760 43.760 42.721 1.039 RESID 45 (F): H 8.830 8.830 9.177 -0.347 RESID 46 (A): N 132.200 132.200 130.931 1.269 RESID 46 (A): HA 3.690 3.690 3.687 0.003 RESID 46 (A): C 177.290 177.290 177.176 0.114 RESID 46 (A): CA 52.540 52.540 52.822 -0.281 RESID 46 (A): CB 16.570 16.570 17.032 -0.462 RESID 46 (A): H 8.810 8.810 9.092 -0.282 RESID 47 (G): N 102.340 102.340 103.589 -1.249 RESID 47 (G): C 173.810 173.810 174.406 -0.596 RESID 47 (G): CA 45.350 45.350 45.309 0.041 RESID 47 (G): H 8.130 8.130 8.535 -0.405 RESID 48 (K): N 121.570 121.570 121.293 0.277 RESID 48 (K): HA 4.622 4.622 4.620 0.002 RESID 48 (K): C 174.700 174.700 175.667 -0.967 RESID 48 (K): CA 54.550 54.550 54.856 -0.306 RESID 48 (K): CB 34.530 34.530 34.526 0.004 RESID 48 (K): H 7.980 7.980 7.892 0.088 RESID 49 (Q): N 122.410 122.410 122.878 -0.468 RESID 49 (Q): HA 4.560 4.560 4.417 0.143 RESID 49 (Q): C 175.670 175.670 175.866 -0.196 RESID 49 (Q): CA 55.740 55.740 56.451 -0.711 RESID 49 (Q): CB 29.000 29.000 29.294 -0.294 RESID 49 (Q): H 8.600 8.600 8.639 -0.039 RESID 50 (L): N 125.520 125.520 127.763 -2.243 RESID 50 (L): HA 4.090 4.090 4.220 -0.130 RESID 50 (L): C 176.660 176.660 175.530 1.130 RESID 50 (L): CA 54.240 54.240 53.953 0.287 RESID 50 (L): CB 41.570 41.570 41.721 -0.151 RESID 50 (L): H 8.530 8.530 8.797 -0.267 RESID 51 (E): N 122.940 122.940 123.943 -1.003 RESID 51 (E): HA 4.488 4.488 4.572 -0.084 RESID 51 (E): C 175.870 175.870 176.801 -0.931 RESID 51 (E): CA 55.960 55.960 54.687 1.274 RESID 51 (E): CB 31.570 31.570 32.923 -1.353 RESID 51 (E): H 8.400 8.400 8.467 -0.067 RESID 52 (D): N 120.030 120.030 125.659 -5.629 RESID 52 (D): HA 4.359 4.359 4.453 -0.094 RESID 52 (D): C 177.330 177.330 177.628 -0.298 RESID 52 (D): CA 56.960 56.960 57.868 -0.908 RESID 52 (D): CB 40.850 40.850 40.672 0.178 RESID 52 (D): H 8.160 8.160 8.831 -0.671 RESID 53 (G): N 106.660 106.660 104.745 1.915 RESID 53 (G): C 174.870 174.870 174.239 0.631 RESID 53 (G): CA 45.170 45.170 44.658 0.512 RESID 53 (G): H 9.390 9.390 8.341 1.049 RESID 54 (R): N 119.050 119.050 121.243 -2.193 RESID 54 (R): HA 4.695 4.695 4.586 0.109 RESID 54 (R): C 175.350 175.350 175.791 -0.441 RESID 54 (R): CA 54.390 54.390 54.888 -0.498 RESID 54 (R): CB 32.650 32.650 32.780 -0.130 RESID 54 (R): H 7.460 7.460 7.540 -0.080 RESID 55 (T): N 108.400 108.400 112.145 -3.745 RESID 55 (T): HA 5.240 5.240 4.919 0.321 RESID 55 (T): C 176.560 176.560 175.971 0.589 RESID 55 (T): CA 59.690 59.690 60.979 -1.289 RESID 55 (T): CB 72.260 72.260 70.464 1.796 RESID 55 (T): H 8.730 8.730 9.104 -0.374 RESID 56 (L): N 117.920 117.920 121.643 -3.723 RESID 56 (L): HA 4.060 4.060 4.082 -0.022 RESID 56 (L): C 180.810 180.810 179.043 1.767 RESID 56 (L): CA 58.710 58.710 58.637 0.073 RESID 56 (L): CB 40.370 40.370 41.478 -1.108 RESID 56 (L): H 8.140 8.140 8.576 -0.436 RESID 57 (S): N 113.330 113.330 114.472 -1.142 RESID 57 (S): HA 4.370 4.370 4.180 0.190 RESID 57 (S): C 178.310 178.310 176.154 2.156 RESID 57 (S): CA 61.080 61.080 62.223 -1.143 RESID 57 (S): CB 62.530 62.530 62.843 -0.312 RESID 57 (S): H 8.470 8.470 8.193 0.277 RESID 58 (D): N 124.190 124.190 121.375 2.815 RESID 58 (D): HA 4.296 4.296 4.428 -0.132 RESID 58 (D): C 177.400 177.400 177.206 0.194 RESID 58 (D): CA 57.180 57.180 56.310 0.870 RESID 58 (D): CB 40.100 40.100 40.655 -0.555 RESID 58 (D): H 7.930 7.930 7.637 0.293 RESID 59 (Y): N 115.510 115.510 116.717 -1.207 RESID 59 (Y): HA 4.670 4.670 4.622 0.048 RESID 59 (Y): C 174.700 174.700 175.304 -0.604 RESID 59 (Y): CA 58.250 58.250 57.625 0.625 RESID 59 (Y): CB 40.070 40.070 38.746 1.324 RESID 59 (Y): H 7.250 7.250 7.475 -0.225 RESID 60 (N): N 115.900 115.900 117.227 -1.327 RESID 60 (N): HA 4.355 4.355 4.380 -0.025 RESID 60 (N): C 174.340 174.340 174.459 -0.119 RESID 60 (N): CA 54.120 54.120 53.999 0.121 RESID 60 (N): CB 37.410 37.410 37.572 -0.162 RESID 60 (N): H 8.150 8.150 7.550 0.600 RESID 61 (I): N 118.600 118.600 120.760 -2.160 RESID 61 (I): HA 3.393 3.393 3.740 -0.347 RESID 61 (I): C 174.610 174.610 174.741 -0.131 RESID 61 (I): CA 62.420 62.420 62.286 0.134 RESID 61 (I): CB 36.740 36.740 37.176 -0.436 RESID 61 (I): H 7.250 7.250 8.094 -0.844 RESID 62 (Q): N 124.740 124.740 124.895 -0.155 RESID 62 (Q): HA 4.506 4.506 4.679 -0.173 RESID 62 (Q): C 175.970 175.970 175.489 0.481 RESID 62 (Q): CA 53.660 53.660 53.746 -0.086 RESID 62 (Q): CB 31.650 31.650 32.286 -0.636 RESID 62 (Q): H 7.610 7.610 8.311 -0.701 RESID 63 (K): N 120.300 120.300 120.991 -0.691 RESID 63 (K): HA 4.001 4.001 4.078 -0.077 RESID 63 (K): C 175.810 175.810 177.044 -1.234 RESID 63 (K): CA 57.790 57.790 58.463 -0.673 RESID 63 (K): CB 32.650 32.650 32.627 0.023 RESID 63 (K): H 8.490 8.490 8.610 -0.120 RESID 64 (E): N 113.950 113.950 120.440 -6.490 RESID 64 (E): HA 3.465 3.465 4.222 -0.757 RESID 64 (E): C 175.250 175.250 176.464 -1.214 RESID 64 (E): CA 57.890 57.890 58.140 -0.250 RESID 64 (E): CB 25.900 25.900 29.242 -3.342 RESID 64 (E): H 9.280 9.280 8.708 0.572 RESID 65 (S): N 114.730 114.730 114.103 0.627 RESID 65 (S): HA 4.640 4.640 4.527 0.113 RESID 65 (S): C 172.160 172.160 173.948 -1.788 RESID 65 (S): CA 60.890 60.890 59.672 1.218 RESID 65 (S): CB 64.910 64.910 64.448 0.462 RESID 65 (S): H 7.670 7.670 7.737 -0.067 RESID 66 (T): N 117.110 117.110 117.698 -0.588 RESID 66 (T): HA 5.270 5.270 5.463 -0.193 RESID 66 (T): C 173.950 173.950 173.974 -0.024 RESID 66 (T): CA 62.340 62.340 61.956 0.384 RESID 66 (T): CB 70.080 70.080 70.141 -0.062 RESID 66 (T): H 8.730 8.730 8.377 0.353 RESID 67 (L): N 127.110 127.110 126.710 0.400 RESID 67 (L): HA 5.060 5.060 4.938 0.122 RESID 67 (L): C 175.770 175.770 174.849 0.921 RESID 67 (L): CA 53.900 53.900 54.002 -0.102 RESID 67 (L): CB 44.260 44.260 44.610 -0.350 RESID 67 (L): H 9.410 9.410 9.304 0.106 RESID 68 (H): N 118.380 118.380 122.129 -3.749 RESID 68 (H): HA 5.240 5.240 5.359 -0.119 RESID 68 (H): C 173.150 173.150 173.646 -0.496 RESID 68 (H): CA 55.000 55.000 54.136 0.864 RESID 68 (H): CB 30.530 30.530 32.433 -1.903 RESID 68 (H): H 9.230 9.230 9.376 -0.146 RESID 69 (L): N 124.460 124.460 130.450 -5.990 RESID 69 (L): HA 5.190 5.190 4.475 0.715 RESID 69 (L): C 175.270 175.270 173.926 1.344 RESID 69 (L): CA 53.890 53.890 53.624 0.266 RESID 69 (L): CB 44.380 44.380 43.596 0.784 RESID 69 (L): H 8.340 8.340 8.926 -0.586 RESID 70 (V): N 126.940 126.940 127.100 -0.160 RESID 70 (V): HA 4.350 4.350 4.224 0.126 RESID 70 (V): C 174.000 174.000 174.531 -0.531 RESID 70 (V): CA 60.800 60.800 61.155 -0.355 RESID 70 (V): CB 34.910 34.910 34.032 0.878 RESID 70 (V): H 9.200 9.200 8.746 0.454 RESID 71 (L): N 123.130 123.130 124.716 -1.586 RESID 71 (L): HA 5.060 5.060 4.859 0.201 RESID 71 (L): C 177.830 177.830 177.408 0.422 RESID 71 (L): CA 53.940 53.940 52.560 1.379 RESID 71 (L): CB 42.850 42.850 42.765 0.085 RESID 71 (L): H 8.120 8.120 8.482 -0.362 RESID 72 (R): N 123.490 123.490 121.865 1.625 RESID 72 (R): HA 4.301 4.301 4.303 -0.002 RESID 72 (R): C 175.350 175.350 175.981 -0.631 RESID 72 (R): CA 55.610 55.610 56.091 -0.481 RESID 72 (R): CB 31.350 31.350 30.748 0.602 RESID 72 (R): H 8.580 8.580 7.960 0.620 N HA C CA CB H RESID 3 (I): 0.556 -0.475 -1.318 0.262 0.054 -0.193 RESID 4 (F): -0.913 0.260 0.483 -1.198 -0.705 0.365 RESID 5 (V): -3.578 -0.141 0.162 -0.828 0.759 -0.082 RESID 6 (K): -2.264 0.279 0.898 0.302 0.850 -0.570 RESID 7 (T): -3.482 0.109 0.834 -0.476 0.303 -0.230 RESID 8 (L): -1.646 0.085 1.146 -0.108 -0.091 0.567 RESID 9 (T): -4.410 0.083 0.362 -0.672 0.848 -0.041 RESID 10 (G): -0.997 ----- 0.187 0.127 ----- 0.073 RESID 11 (K): 0.607 -0.180 0.808 0.118 -0.528 -0.397 RESID 12 (T): 1.933 -0.425 -0.044 0.953 -0.605 0.394 RESID 13 (I): 6.857 -0.160 0.778 0.752 -0.282 0.206 RESID 14 (T): 1.641 -0.025 0.085 0.866 -0.354 0.208 RESID 15 (L): 0.611 0.123 0.255 -0.699 0.962 0.192 RESID 16 (E): -0.422 -0.138 -0.093 -0.551 -0.946 -0.431 RESID 17 (V): -4.546 -0.174 -0.450 -1.321 0.418 0.049 RESID 18 (E): -0.359 0.247 0.544 -0.181 -1.101 -0.000 RESID 19 (P): ----- -0.188 -2.052 0.649 0.137 ----- RESID 20 (S): -7.637 -0.023 0.216 -0.388 0.373 -0.998 RESID 21 (D): -1.631 -0.041 0.881 0.632 -0.482 -0.138 RESID 22 (T): -1.746 0.002 0.638 -1.202 0.438 -0.326 RESID 23 (I): -0.381 -0.279 1.742 -0.007 -2.188 0.088 RESID 24 (E): -1.252 0.040 0.174 -0.006 -1.083 1.635 RESID 25 (N): 2.720 0.030 0.445 0.094 -0.317 0.276 RESID 26 (V): 1.129 -0.122 0.239 0.974 -0.759 0.380 RESID 27 (K): -1.084 0.424 1.562 -0.501 1.545 0.167 RESID 28 (A): 1.823 0.039 0.994 0.312 -0.690 0.307 RESID 29 (K): 0.914 0.122 1.198 0.472 0.880 0.346 RESID 30 (I): -0.500 -0.053 0.753 0.611 -0.940 -0.071 RESID 31 (Q): 3.354 -0.027 0.444 0.730 -0.768 0.055 RESID 32 (D): -0.356 -0.038 -0.772 0.386 -0.257 -0.415 RESID 33 (K): -2.560 0.082 0.009 -0.271 0.650 -0.161 RESID 34 (E): -0.585 0.164 0.898 -0.944 0.772 0.711 RESID 35 (G): 0.279 ----- -0.333 0.183 ----- 0.172 RESID 36 (I): -3.244 0.062 -1.028 0.502 2.030 -1.545 RESID 37 (P): ----- -0.123 0.612 0.264 0.032 ----- RESID 38 (P): ----- -0.124 -0.461 0.597 0.988 ----- RESID 39 (D): -4.649 0.066 -0.640 -1.037 -0.886 -0.066 RESID 40 (Q): 0.586 0.122 -0.522 0.139 1.207 -0.386 RESID 41 (Q): -1.518 -0.227 0.880 0.468 1.514 0.202 RESID 42 (R): 0.356 -0.134 -0.609 0.005 -0.376 -0.336 RESID 43 (L): -2.349 ----- -0.212 -1.396 2.793 -0.032 RESID 44 (I): -0.244 0.200 1.978 -1.468 -0.653 -0.129 RESID 45 (F): -0.210 0.010 -0.025 0.460 1.039 -0.347 RESID 46 (A): 1.269 0.003 0.114 -0.281 -0.462 -0.282 RESID 47 (G): -1.249 ----- -0.596 0.041 ----- -0.405 RESID 48 (K): 0.277 0.002 -0.967 -0.306 0.004 0.088 RESID 49 (Q): -0.468 0.143 -0.196 -0.711 -0.294 -0.039 RESID 50 (L): -2.243 -0.130 1.130 0.287 -0.151 -0.267 RESID 51 (E): -1.003 -0.084 -0.931 1.274 -1.353 -0.067 RESID 52 (D): -5.629 -0.094 -0.298 -0.908 0.178 -0.671 RESID 53 (G): 1.915 ----- 0.631 0.512 ----- 1.049 RESID 54 (R): -2.193 0.109 -0.441 -0.498 -0.130 -0.080 RESID 55 (T): -3.745 0.321 0.589 -1.289 1.796 -0.374 RESID 56 (L): -3.723 -0.022 1.767 0.073 -1.108 -0.436 RESID 57 (S): -1.142 0.190 2.156 -1.143 -0.312 0.277 RESID 58 (D): 2.815 -0.132 0.194 0.870 -0.555 0.293 RESID 59 (Y): -1.207 0.048 -0.604 0.625 1.324 -0.225 RESID 60 (N): -1.327 -0.025 -0.119 0.121 -0.162 0.600 RESID 61 (I): -2.160 -0.347 -0.131 0.134 -0.436 -0.844 RESID 62 (Q): -0.155 -0.173 0.481 -0.086 -0.636 -0.701 RESID 63 (K): -0.691 -0.077 -1.234 -0.673 0.023 -0.120 RESID 64 (E): -6.490 -0.757 -1.214 -0.250 -3.342 0.572 RESID 65 (S): 0.627 0.113 -1.788 1.218 0.462 -0.067 RESID 66 (T): -0.588 -0.193 -0.024 0.384 -0.062 0.353 RESID 67 (L): 0.400 0.122 0.921 -0.102 -0.350 0.106 RESID 68 (H): -3.749 -0.119 -0.496 0.864 -1.903 -0.146 RESID 69 (L): -5.990 0.715 1.344 0.266 0.784 -0.586 RESID 70 (V): -0.160 0.126 -0.531 -0.355 0.878 0.454 RESID 71 (L): -1.586 0.201 0.422 1.379 0.085 -0.362 RESID 72 (R): 1.625 -0.002 -0.631 -0.481 0.602 0.620 DATA CS_STAT_INFO N RMS: 2.624 ppm Count: 68 Average Difference: 0.930 +/- 2.471 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 74 Average Difference: -0.029 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 71 Average Difference: -0.155 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 0.684 ppm Count: 71 Average Difference: 0.021 +/- 0.689 ppm DATA CS_STAT_INFO CB RMS: 0.990 ppm Count: 67 Average Difference: 0.002 +/- 0.997 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 68 Average Difference: 0.019 +/- 0.475 ppm ############################################################################ For conformer 288: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 118.756 4.464 RESID 2 (Q): HA 5.249 5.249 5.289 -0.040 RESID 2 (Q): C 175.920 175.920 175.987 -0.067 RESID 2 (Q): CA 55.080 55.080 54.677 0.403 RESID 2 (Q): CB 30.760 30.760 30.398 0.363 RESID 2 (Q): H 8.900 8.900 8.182 0.718 RESID 3 (I): N 115.340 115.340 115.669 -0.329 RESID 3 (I): HA 4.213 4.213 4.450 -0.237 RESID 3 (I): C 172.450 172.450 174.100 -1.650 RESID 3 (I): CA 59.570 59.570 58.562 1.008 RESID 3 (I): CB 42.210 42.210 41.355 0.855 RESID 3 (I): H 8.320 8.320 8.668 -0.348 RESID 4 (F): N 118.110 118.110 118.457 -0.347 RESID 4 (F): HA 5.630 5.630 5.180 0.450 RESID 4 (F): C 175.320 175.320 174.707 0.613 RESID 4 (F): CA 55.210 55.210 55.181 0.029 RESID 4 (F): CB 41.480 41.480 41.182 0.298 RESID 4 (F): H 8.610 8.610 8.171 0.439 RESID 5 (V): N 121.000 121.000 123.015 -2.015 RESID 5 (V): HA 4.725 4.725 4.805 -0.080 RESID 5 (V): C 174.870 174.870 174.730 0.140 RESID 5 (V): CA 60.620 60.620 61.053 -0.434 RESID 5 (V): CB 34.230 34.230 34.002 0.228 RESID 5 (V): H 9.300 9.300 9.310 -0.010 RESID 6 (K): N 127.520 127.520 128.288 -0.768 RESID 6 (K): HA 5.367 5.367 4.987 0.380 RESID 6 (K): C 177.140 177.140 176.227 0.913 RESID 6 (K): CA 54.520 54.520 54.499 0.021 RESID 6 (K): CB 35.050 35.050 35.386 -0.337 RESID 6 (K): H 8.820 8.820 9.027 -0.207 RESID 7 (T): N 115.400 115.400 119.116 -3.716 RESID 7 (T): HA 4.970 4.970 4.614 0.356 RESID 7 (T): C 176.910 176.910 176.669 0.241 RESID 7 (T): CA 60.470 60.470 61.418 -0.948 RESID 7 (T): CB 70.630 70.630 70.590 0.040 RESID 7 (T): H 8.730 8.730 8.556 0.174 RESID 8 (L): N 121.330 121.330 121.231 0.099 RESID 8 (L): HA 4.310 4.310 4.072 0.238 RESID 8 (L): C 178.800 178.800 177.689 1.111 RESID 8 (L): CA 57.580 57.580 57.476 0.104 RESID 8 (L): CB 41.970 41.970 41.516 0.454 RESID 8 (L): H 9.100 9.100 8.962 0.138 RESID 9 (T): N 105.590 105.590 106.485 -0.895 RESID 9 (T): HA 4.428 4.428 4.418 0.010 RESID 9 (T): C 175.520 175.520 175.784 -0.264 RESID 9 (T): CA 61.400 61.400 61.712 -0.312 RESID 9 (T): CB 69.140 69.140 69.373 -0.233 RESID 9 (T): H 7.630 7.630 7.481 0.149 RESID 10 (G): N 108.890 108.890 110.878 -1.988 RESID 10 (G): C 174.070 174.070 173.654 0.416 RESID 10 (G): CA 45.460 45.460 45.408 0.052 RESID 10 (G): H 7.810 7.810 8.301 -0.491 RESID 11 (K): N 121.600 121.600 121.769 -0.169 RESID 11 (K): HA 4.361 4.361 4.200 0.161 RESID 11 (K): C 175.940 175.940 175.618 0.322 RESID 11 (K): CA 56.280 56.280 57.222 -0.942 RESID 11 (K): CB 33.200 33.200 32.978 0.222 RESID 11 (K): H 7.280 7.280 7.560 -0.280 RESID 12 (T): N 120.440 120.440 116.779 3.661 RESID 12 (T): HA 5.046 5.046 5.397 -0.351 RESID 12 (T): C 174.320 174.320 174.273 0.047 RESID 12 (T): CA 62.390 62.390 61.224 1.166 RESID 12 (T): CB 69.910 69.910 70.454 -0.544 RESID 12 (T): H 8.650 8.650 8.171 0.479 RESID 13 (I): N 127.110 127.110 123.525 3.585 RESID 13 (I): HA 4.544 4.544 4.708 -0.164 RESID 13 (I): C 175.220 175.220 174.209 1.011 RESID 13 (I): CA 59.980 59.980 59.546 0.434 RESID 13 (I): CB 40.950 40.950 40.732 0.218 RESID 13 (I): H 9.450 9.450 9.307 0.143 RESID 14 (T): N 121.520 121.520 122.767 -1.247 RESID 14 (T): HA 4.964 4.964 5.117 -0.153 RESID 14 (T): C 173.790 173.790 173.585 0.205 RESID 14 (T): CA 61.940 61.940 61.965 -0.025 RESID 14 (T): CB 69.650 69.650 70.026 -0.376 RESID 14 (T): H 8.710 8.710 8.494 0.216 RESID 15 (L): N 124.800 124.800 123.026 1.774 RESID 15 (L): HA 4.780 4.780 4.792 -0.012 RESID 15 (L): C 174.670 174.670 174.770 -0.100 RESID 15 (L): CA 52.830 52.830 53.510 -0.680 RESID 15 (L): CB 47.070 47.070 46.125 0.945 RESID 15 (L): H 8.710 8.710 8.145 0.565 RESID 16 (E): N 122.160 122.160 122.202 -0.042 RESID 16 (E): HA 4.917 4.917 5.397 -0.480 RESID 16 (E): C 175.860 175.860 175.922 -0.062 RESID 16 (E): CA 54.820 54.820 54.038 0.782 RESID 16 (E): CB 29.450 29.450 29.804 -0.354 RESID 16 (E): H 8.140 8.140 8.589 -0.449 RESID 17 (V): N 117.210 117.210 117.840 -0.630 RESID 17 (V): HA 4.714 4.714 4.950 -0.236 RESID 17 (V): C 174.160 174.160 175.046 -0.886 RESID 17 (V): CA 58.430 58.430 59.487 -1.057 RESID 17 (V): CB 36.400 36.400 35.850 0.550 RESID 17 (V): H 8.900 8.900 8.670 0.230 RESID 18 (E): N 118.990 118.990 120.937 -1.947 RESID 18 (E): HA 5.079 5.079 4.899 0.180 RESID 18 (E): C 176.160 176.160 175.872 0.288 RESID 18 (E): CA 52.720 52.720 52.189 0.531 RESID 18 (E): CB 30.310 30.310 30.550 -0.241 RESID 18 (E): H 8.640 8.640 8.522 0.118 RESID 19 (P): HA 4.141 4.141 4.207 -0.066 RESID 19 (P): C 175.310 175.310 177.382 -2.072 RESID 19 (P): CA 65.470 65.470 65.623 -0.153 RESID 19 (P): CB 31.950 31.950 31.829 0.121 RESID 20 (S): N 103.400 103.400 108.799 -5.399 RESID 20 (S): HA 4.370 4.370 4.287 0.083 RESID 20 (S): C 174.660 174.660 174.388 0.272 RESID 20 (S): CA 57.400 57.400 58.638 -1.238 RESID 20 (S): CB 63.370 63.370 62.693 0.677 RESID 20 (S): H 7.040 7.040 8.357 -1.317 RESID 21 (D): N 123.480 123.480 123.906 -0.426 RESID 21 (D): HA 4.695 4.695 4.665 0.030 RESID 21 (D): C 176.360 176.360 176.417 -0.057 RESID 21 (D): CA 55.700 55.700 54.931 0.770 RESID 21 (D): CB 40.800 40.800 41.706 -0.906 RESID 21 (D): H 8.030 8.030 7.601 0.429 RESID 22 (T): N 108.800 108.800 113.380 -4.580 RESID 22 (T): HA 4.920 4.920 4.861 0.059 RESID 22 (T): C 176.750 176.750 175.867 0.883 RESID 22 (T): CA 59.690 59.690 61.286 -1.596 RESID 22 (T): CB 71.200 71.200 71.006 0.194 RESID 22 (T): H 7.900 7.900 8.211 -0.311 RESID 23 (I): N 121.190 121.190 122.684 -1.494 RESID 23 (I): HA 3.657 3.657 3.961 -0.304 RESID 23 (I): C 179.040 179.040 177.606 1.434 RESID 23 (I): CA 62.260 62.260 62.102 0.158 RESID 23 (I): CB 34.350 34.350 36.614 -2.264 RESID 23 (I): H 8.560 8.560 8.448 0.112 RESID 24 (E): N 120.830 120.830 121.630 -0.800 RESID 24 (E): HA 3.917 3.917 3.886 0.031 RESID 24 (E): C 178.640 178.640 178.403 0.237 RESID 24 (E): CA 60.220 60.220 60.272 -0.052 RESID 24 (E): CB 28.280 28.280 29.459 -1.179 RESID 24 (E): H 9.760 9.760 8.496 1.264 RESID 25 (N): N 120.570 120.570 117.594 2.976 RESID 25 (N): HA 4.525 4.525 4.583 -0.058 RESID 25 (N): C 178.380 178.380 177.856 0.524 RESID 25 (N): CA 56.060 56.060 55.873 0.187 RESID 25 (N): CB 38.450 38.450 38.744 -0.294 RESID 25 (N): H 7.920 7.920 7.478 0.442 RESID 26 (V): N 121.710 121.710 120.638 1.072 RESID 26 (V): HA 3.397 3.397 3.640 -0.243 RESID 26 (V): C 177.950 177.950 177.960 -0.010 RESID 26 (V): CA 67.660 67.660 66.216 1.444 RESID 26 (V): CB 30.840 30.840 30.765 0.075 RESID 26 (V): H 8.070 8.070 8.572 -0.502 RESID 27 (K): N 118.860 118.860 119.857 -0.997 RESID 27 (K): HA 4.580 4.580 4.210 0.370 RESID 27 (K): C 180.550 180.550 179.262 1.288 RESID 27 (K): CA 59.250 59.250 59.477 -0.227 RESID 27 (K): CB 33.730 33.730 32.161 1.569 RESID 27 (K): H 8.560 8.560 8.454 0.106 RESID 28 (A): N 123.440 123.440 122.993 0.447 RESID 28 (A): HA 4.160 4.160 4.042 0.118 RESID 28 (A): C 180.300 180.300 179.306 0.994 RESID 28 (A): CA 55.370 55.370 55.147 0.223 RESID 28 (A): CB 17.710 17.710 18.302 -0.592 RESID 28 (A): H 8.060 8.060 8.061 -0.001 RESID 29 (K): N 119.940 119.940 118.516 1.424 RESID 29 (K): HA 4.207 4.207 3.998 0.209 RESID 29 (K): C 180.320 180.320 179.181 1.139 RESID 29 (K): CA 59.650 59.650 59.386 0.264 RESID 29 (K): CB 33.290 33.290 32.350 0.940 RESID 29 (K): H 7.850 7.850 8.007 -0.157 RESID 30 (I): N 121.080 121.080 119.180 1.900 RESID 30 (I): HA 3.507 3.507 3.667 -0.160 RESID 30 (I): C 178.310 178.310 177.505 0.805 RESID 30 (I): CA 66.150 66.150 64.759 1.391 RESID 30 (I): CB 36.800 36.800 37.781 -0.981 RESID 30 (I): H 8.280 8.280 7.881 0.399 RESID 31 (Q): N 123.490 123.490 120.839 2.651 RESID 31 (Q): HA 3.829 3.829 3.948 -0.119 RESID 31 (Q): C 178.890 178.890 178.568 0.322 RESID 31 (Q): CA 60.000 60.000 59.252 0.748 RESID 31 (Q): CB 27.720 27.720 28.539 -0.819 RESID 31 (Q): H 8.580 8.580 7.960 0.620 RESID 32 (D): N 119.360 119.360 118.753 0.607 RESID 32 (D): HA 4.354 4.354 4.479 -0.125 RESID 32 (D): C 177.250 177.250 177.257 -0.007 RESID 32 (D): CA 57.190 57.190 56.383 0.806 RESID 32 (D): CB 40.580 40.580 40.505 0.075 RESID 32 (D): H 8.010 8.010 8.258 -0.248 RESID 33 (K): N 115.130 115.130 118.817 -3.687 RESID 33 (K): HA 4.337 4.337 4.364 -0.027 RESID 33 (K): C 177.870 177.870 177.754 0.116 RESID 33 (K): CA 58.050 58.050 57.768 0.282 RESID 33 (K): CB 34.170 34.170 34.152 0.018 RESID 33 (K): H 7.430 7.430 7.399 0.031 RESID 34 (E): N 113.870 113.870 115.142 -1.272 RESID 34 (E): HA 4.625 4.625 4.560 0.065 RESID 34 (E): C 177.840 177.840 176.602 1.238 RESID 34 (E): CA 55.170 55.170 55.833 -0.663 RESID 34 (E): CB 32.660 32.660 31.183 1.477 RESID 34 (E): H 8.740 8.740 8.183 0.557 RESID 35 (G): N 108.650 108.650 109.317 -0.667 RESID 35 (G): C 173.960 173.960 174.473 -0.513 RESID 35 (G): CA 46.080 46.080 45.979 0.101 RESID 35 (G): H 8.530 8.530 7.976 0.554 RESID 36 (I): N 119.880 119.880 121.331 -1.451 RESID 36 (I): HA 4.445 4.445 4.238 0.207 RESID 36 (I): C 173.590 173.590 173.920 -0.330 RESID 36 (I): CA 57.750 57.750 58.126 -0.376 RESID 36 (I): CB 40.580 40.580 38.765 1.815 RESID 36 (I): H 6.150 6.150 7.583 -1.433 RESID 37 (P): HA 4.634 4.634 4.575 0.059 RESID 37 (P): C 176.940 176.940 175.985 0.955 RESID 37 (P): CA 61.660 61.660 61.774 -0.114 RESID 37 (P): CB 31.850 31.850 31.430 0.420 RESID 38 (P): HA 4.117 4.117 4.143 -0.026 RESID 38 (P): C 178.320 178.320 178.794 -0.474 RESID 38 (P): CA 66.260 66.260 65.589 0.671 RESID 38 (P): CB 32.890 32.890 31.884 1.006 RESID 39 (D): N 113.380 113.380 115.837 -2.457 RESID 39 (D): HA 4.430 4.430 4.379 0.051 RESID 39 (D): C 177.090 177.090 176.949 0.141 RESID 39 (D): CA 55.640 55.640 56.425 -0.785 RESID 39 (D): CB 39.540 39.540 40.548 -1.008 RESID 39 (D): H 8.550 8.550 8.571 -0.021 RESID 40 (Q): N 116.780 116.780 115.106 1.674 RESID 40 (Q): HA 4.464 4.464 4.612 -0.148 RESID 40 (Q): C 175.380 175.380 175.681 -0.301 RESID 40 (Q): CA 55.640 55.640 55.806 -0.166 RESID 40 (Q): CB 30.140 30.140 30.217 -0.077 RESID 40 (Q): H 7.820 7.820 7.881 -0.061 RESID 41 (Q): N 117.720 117.720 118.825 -1.105 RESID 41 (Q): HA 4.244 4.244 4.742 -0.498 RESID 41 (Q): C 176.300 176.300 175.216 1.084 RESID 41 (Q): CA 56.470 56.470 55.272 1.198 RESID 41 (Q): CB 31.650 31.650 30.354 1.296 RESID 41 (Q): H 7.480 7.480 7.385 0.095 RESID 42 (R): N 122.680 122.680 125.540 -2.860 RESID 42 (R): HA 4.500 4.500 4.658 -0.158 RESID 42 (R): C 174.050 174.050 173.915 0.135 RESID 42 (R): CA 55.050 55.050 54.564 0.486 RESID 42 (R): CB 31.750 31.750 32.896 -1.146 RESID 42 (R): H 8.530 8.530 9.135 -0.605 RESID 43 (L): N 124.040 124.040 127.302 -3.262 RESID 43 (L): C 175.290 175.290 175.587 -0.297 RESID 43 (L): CA 52.980 52.980 54.657 -1.677 RESID 43 (L): CB 45.790 45.790 43.490 2.300 RESID 43 (L): H 8.820 8.820 8.871 -0.051 RESID 44 (I): N 121.920 121.920 123.217 -1.297 RESID 44 (I): HA 4.992 4.992 4.857 0.135 RESID 44 (I): C 176.060 176.060 174.241 1.819 RESID 44 (I): CA 58.980 58.980 60.325 -1.345 RESID 44 (I): CB 41.420 41.420 41.075 0.345 RESID 44 (I): H 9.030 9.030 8.846 0.184 RESID 45 (F): N 125.390 125.390 127.125 -1.735 RESID 45 (F): HA 5.045 5.045 5.154 -0.109 RESID 45 (F): C 174.470 174.470 174.805 -0.335 RESID 45 (F): CA 57.020 57.020 56.023 0.997 RESID 45 (F): CB 43.760 43.760 43.299 0.461 RESID 45 (F): H 8.830 8.830 9.117 -0.287 RESID 46 (A): N 132.200 132.200 129.448 2.752 RESID 46 (A): HA 3.690 3.690 3.632 0.058 RESID 46 (A): C 177.290 177.290 177.262 0.028 RESID 46 (A): CA 52.540 52.540 52.909 -0.369 RESID 46 (A): CB 16.570 16.570 16.450 0.121 RESID 46 (A): H 8.810 8.810 8.868 -0.058 RESID 47 (G): N 102.340 102.340 103.202 -0.862 RESID 47 (G): C 173.810 173.810 174.182 -0.372 RESID 47 (G): CA 45.350 45.350 45.015 0.335 RESID 47 (G): H 8.130 8.130 8.412 -0.282 RESID 48 (K): N 121.570 121.570 120.833 0.737 RESID 48 (K): HA 4.622 4.622 4.621 0.001 RESID 48 (K): C 174.700 174.700 175.646 -0.946 RESID 48 (K): CA 54.550 54.550 54.833 -0.283 RESID 48 (K): CB 34.530 34.530 34.601 -0.071 RESID 48 (K): H 7.980 7.980 8.083 -0.103 RESID 49 (Q): N 122.410 122.410 122.856 -0.446 RESID 49 (Q): HA 4.560 4.560 4.191 0.369 RESID 49 (Q): C 175.670 175.670 175.677 -0.007 RESID 49 (Q): CA 55.740 55.740 56.329 -0.589 RESID 49 (Q): CB 29.000 29.000 29.232 -0.232 RESID 49 (Q): H 8.600 8.600 8.573 0.027 RESID 50 (L): N 125.520 125.520 128.096 -2.576 RESID 50 (L): HA 4.090 4.090 4.179 -0.089 RESID 50 (L): C 176.660 176.660 175.962 0.698 RESID 50 (L): CA 54.240 54.240 54.043 0.197 RESID 50 (L): CB 41.570 41.570 41.795 -0.225 RESID 50 (L): H 8.530 8.530 8.540 -0.010 RESID 51 (E): N 122.940 122.940 122.532 0.408 RESID 51 (E): HA 4.488 4.488 4.566 -0.078 RESID 51 (E): C 175.870 175.870 177.085 -1.215 RESID 51 (E): CA 55.960 55.960 55.316 0.644 RESID 51 (E): CB 31.570 31.570 31.519 0.051 RESID 51 (E): H 8.400 8.400 8.329 0.071 RESID 52 (D): N 120.030 120.030 123.677 -3.647 RESID 52 (D): HA 4.359 4.359 4.406 -0.047 RESID 52 (D): C 177.330 177.330 177.918 -0.588 RESID 52 (D): CA 56.960 56.960 58.201 -1.241 RESID 52 (D): CB 40.850 40.850 40.667 0.183 RESID 52 (D): H 8.160 8.160 8.847 -0.687 RESID 53 (G): N 106.660 106.660 104.958 1.702 RESID 53 (G): C 174.870 174.870 174.138 0.732 RESID 53 (G): CA 45.170 45.170 44.699 0.471 RESID 53 (G): H 9.390 9.390 8.435 0.955 RESID 54 (R): N 119.050 119.050 121.078 -2.028 RESID 54 (R): HA 4.695 4.695 4.633 0.062 RESID 54 (R): C 175.350 175.350 175.119 0.231 RESID 54 (R): CA 54.390 54.390 54.981 -0.591 RESID 54 (R): CB 32.650 32.650 32.774 -0.124 RESID 54 (R): H 7.460 7.460 7.431 0.029 RESID 55 (T): N 108.400 108.400 110.516 -2.116 RESID 55 (T): HA 5.240 5.240 5.077 0.163 RESID 55 (T): C 176.560 176.560 176.052 0.508 RESID 55 (T): CA 59.690 59.690 59.489 0.201 RESID 55 (T): CB 72.260 72.260 71.854 0.406 RESID 55 (T): H 8.730 8.730 8.905 -0.175 RESID 56 (L): N 117.920 117.920 120.594 -2.674 RESID 56 (L): HA 4.060 4.060 4.205 -0.145 RESID 56 (L): C 180.810 180.810 178.648 2.162 RESID 56 (L): CA 58.710 58.710 57.476 1.234 RESID 56 (L): CB 40.370 40.370 41.464 -1.094 RESID 56 (L): H 8.140 8.140 8.904 -0.764 RESID 57 (S): N 113.330 113.330 115.303 -1.973 RESID 57 (S): HA 4.370 4.370 4.291 0.079 RESID 57 (S): C 178.310 178.310 176.950 1.360 RESID 57 (S): CA 61.080 61.080 61.116 -0.036 RESID 57 (S): CB 62.530 62.530 62.879 -0.349 RESID 57 (S): H 8.470 8.470 8.258 0.212 RESID 58 (D): N 124.190 124.190 123.045 1.145 RESID 58 (D): HA 4.296 4.296 4.290 0.006 RESID 58 (D): C 177.400 177.400 177.660 -0.260 RESID 58 (D): CA 57.180 57.180 56.839 0.341 RESID 58 (D): CB 40.100 40.100 40.371 -0.271 RESID 58 (D): H 7.930 7.930 7.613 0.317 RESID 59 (Y): N 115.510 115.510 115.431 0.079 RESID 59 (Y): HA 4.670 4.670 4.617 0.053 RESID 59 (Y): C 174.700 174.700 175.079 -0.379 RESID 59 (Y): CA 58.250 58.250 57.131 1.119 RESID 59 (Y): CB 40.070 40.070 38.214 1.856 RESID 59 (Y): H 7.250 7.250 7.397 -0.147 RESID 60 (N): N 115.900 115.900 117.571 -1.671 RESID 60 (N): HA 4.355 4.355 4.414 -0.059 RESID 60 (N): C 174.340 174.340 175.234 -0.894 RESID 60 (N): CA 54.120 54.120 54.122 -0.002 RESID 60 (N): CB 37.410 37.410 37.480 -0.070 RESID 60 (N): H 8.150 8.150 7.672 0.478 RESID 61 (I): N 118.600 118.600 118.750 -0.150 RESID 61 (I): HA 3.393 3.393 3.712 -0.319 RESID 61 (I): C 174.610 174.610 175.692 -1.082 RESID 61 (I): CA 62.420 62.420 61.114 1.306 RESID 61 (I): CB 36.740 36.740 36.517 0.223 RESID 61 (I): H 7.250 7.250 7.673 -0.423 RESID 62 (Q): N 124.740 124.740 124.280 0.460 RESID 62 (Q): HA 4.506 4.506 4.700 -0.194 RESID 62 (Q): C 175.970 175.970 175.338 0.632 RESID 62 (Q): CA 53.660 53.660 53.523 0.137 RESID 62 (Q): CB 31.650 31.650 31.083 0.567 RESID 62 (Q): H 7.610 7.610 8.312 -0.702 RESID 63 (K): N 120.300 120.300 123.843 -3.543 RESID 63 (K): HA 4.001 4.001 3.753 0.248 RESID 63 (K): C 175.810 175.810 176.996 -1.186 RESID 63 (K): CA 57.790 57.790 58.531 -0.741 RESID 63 (K): CB 32.650 32.650 32.228 0.422 RESID 63 (K): H 8.490 8.490 8.570 -0.080 RESID 64 (E): N 113.950 113.950 118.883 -4.933 RESID 64 (E): HA 3.465 3.465 3.471 -0.006 RESID 64 (E): C 175.250 175.250 175.513 -0.263 RESID 64 (E): CA 57.890 57.890 57.702 0.188 RESID 64 (E): CB 25.900 25.900 28.894 -2.994 RESID 64 (E): H 9.280 9.280 8.690 0.590 RESID 65 (S): N 114.730 114.730 116.237 -1.507 RESID 65 (S): HA 4.640 4.640 4.342 0.298 RESID 65 (S): C 172.160 172.160 173.784 -1.624 RESID 65 (S): CA 60.890 60.890 61.072 -0.182 RESID 65 (S): CB 64.910 64.910 63.549 1.361 RESID 65 (S): H 7.670 7.670 7.669 0.001 RESID 66 (T): N 117.110 117.110 120.084 -2.974 RESID 66 (T): HA 5.270 5.270 5.140 0.130 RESID 66 (T): C 173.950 173.950 173.481 0.469 RESID 66 (T): CA 62.340 62.340 61.698 0.642 RESID 66 (T): CB 70.080 70.080 70.094 -0.014 RESID 66 (T): H 8.730 8.730 8.231 0.499 RESID 67 (L): N 127.110 127.110 127.015 0.095 RESID 67 (L): HA 5.060 5.060 4.742 0.318 RESID 67 (L): C 175.770 175.770 175.367 0.403 RESID 67 (L): CA 53.900 53.900 53.803 0.097 RESID 67 (L): CB 44.260 44.260 44.297 -0.038 RESID 67 (L): H 9.410 9.410 9.198 0.212 RESID 68 (H): N 118.380 118.380 119.660 -1.280 RESID 68 (H): HA 5.240 5.240 5.182 0.058 RESID 68 (H): C 173.150 173.150 174.011 -0.861 RESID 68 (H): CA 55.000 55.000 55.086 -0.085 RESID 68 (H): CB 30.530 30.530 31.355 -0.825 RESID 68 (H): H 9.230 9.230 8.652 0.578 RESID 69 (L): N 124.460 124.460 127.717 -3.257 RESID 69 (L): HA 5.190 5.190 5.123 0.067 RESID 69 (L): C 175.270 175.270 174.615 0.655 RESID 69 (L): CA 53.890 53.890 53.706 0.184 RESID 69 (L): CB 44.380 44.380 43.922 0.458 RESID 69 (L): H 8.340 8.340 8.423 -0.083 RESID 70 (V): N 126.940 126.940 126.406 0.534 RESID 70 (V): HA 4.350 4.350 4.423 -0.073 RESID 70 (V): C 174.000 174.000 174.562 -0.562 RESID 70 (V): CA 60.800 60.800 60.877 -0.077 RESID 70 (V): CB 34.910 34.910 34.877 0.033 RESID 70 (V): H 9.200 9.200 9.155 0.045 RESID 71 (L): N 123.130 123.130 125.406 -2.276 RESID 71 (L): HA 5.060 5.060 5.354 -0.294 RESID 71 (L): C 177.830 177.830 176.980 0.850 RESID 71 (L): CA 53.940 53.940 54.292 -0.352 RESID 71 (L): CB 42.850 42.850 43.520 -0.670 RESID 71 (L): H 8.120 8.120 8.523 -0.403 RESID 72 (R): N 123.490 123.490 120.985 2.505 RESID 72 (R): HA 4.301 4.301 4.659 -0.358 RESID 72 (R): C 175.350 175.350 175.886 -0.536 RESID 72 (R): CA 55.610 55.610 54.874 0.736 RESID 72 (R): CB 31.350 31.350 32.532 -1.182 RESID 72 (R): H 8.580 8.580 8.345 0.235 N HA C CA CB H RESID 3 (I): -0.329 -0.237 -1.650 1.008 0.855 -0.348 RESID 4 (F): -0.347 0.450 0.613 0.029 0.298 0.439 RESID 5 (V): -2.015 -0.080 0.140 -0.434 0.228 -0.010 RESID 6 (K): -0.768 0.380 0.913 0.021 -0.337 -0.207 RESID 7 (T): -3.716 0.356 0.241 -0.948 0.040 0.174 RESID 8 (L): 0.099 0.238 1.111 0.104 0.454 0.138 RESID 9 (T): -0.895 0.010 -0.264 -0.312 -0.233 0.149 RESID 10 (G): -1.988 ----- 0.416 0.052 ----- -0.491 RESID 11 (K): -0.169 0.161 0.322 -0.942 0.222 -0.280 RESID 12 (T): 3.661 -0.351 0.047 1.166 -0.544 0.479 RESID 13 (I): 3.585 -0.164 1.011 0.434 0.218 0.143 RESID 14 (T): -1.247 -0.153 0.205 -0.025 -0.376 0.216 RESID 15 (L): 1.774 -0.012 -0.100 -0.680 0.945 0.565 RESID 16 (E): -0.042 -0.480 -0.062 0.782 -0.354 -0.449 RESID 17 (V): -0.630 -0.236 -0.886 -1.057 0.550 0.230 RESID 18 (E): -1.947 0.180 0.288 0.531 -0.241 0.118 RESID 19 (P): ----- -0.066 -2.072 -0.153 0.121 ----- RESID 20 (S): -5.399 0.083 0.272 -1.238 0.677 -1.317 RESID 21 (D): -0.426 0.030 -0.057 0.770 -0.906 0.429 RESID 22 (T): -4.580 0.059 0.883 -1.596 0.194 -0.311 RESID 23 (I): -1.494 -0.304 1.434 0.158 -2.264 0.112 RESID 24 (E): -0.800 0.031 0.237 -0.052 -1.179 1.264 RESID 25 (N): 2.976 -0.058 0.524 0.187 -0.294 0.442 RESID 26 (V): 1.072 -0.243 -0.010 1.444 0.075 -0.502 RESID 27 (K): -0.997 0.370 1.288 -0.227 1.569 0.106 RESID 28 (A): 0.447 0.118 0.994 0.223 -0.592 -0.001 RESID 29 (K): 1.424 0.209 1.139 0.264 0.940 -0.157 RESID 30 (I): 1.900 -0.160 0.805 1.391 -0.981 0.399 RESID 31 (Q): 2.651 -0.119 0.322 0.748 -0.819 0.620 RESID 32 (D): 0.607 -0.125 -0.007 0.806 0.075 -0.248 RESID 33 (K): -3.687 -0.027 0.116 0.282 0.018 0.031 RESID 34 (E): -1.272 0.065 1.238 -0.663 1.477 0.557 RESID 35 (G): -0.667 ----- -0.513 0.101 ----- 0.554 RESID 36 (I): -1.451 0.207 -0.330 -0.376 1.815 -1.433 RESID 37 (P): ----- 0.059 0.955 -0.114 0.420 ----- RESID 38 (P): ----- -0.026 -0.474 0.671 1.006 ----- RESID 39 (D): -2.457 0.051 0.141 -0.785 -1.008 -0.021 RESID 40 (Q): 1.674 -0.148 -0.301 -0.166 -0.077 -0.061 RESID 41 (Q): -1.105 -0.498 1.084 1.198 1.296 0.095 RESID 42 (R): -2.860 -0.158 0.135 0.486 -1.146 -0.605 RESID 43 (L): -3.262 ----- -0.297 -1.677 2.300 -0.051 RESID 44 (I): -1.297 0.135 1.819 -1.345 0.345 0.184 RESID 45 (F): -1.735 -0.109 -0.335 0.997 0.461 -0.287 RESID 46 (A): 2.752 0.058 0.028 -0.369 0.121 -0.058 RESID 47 (G): -0.862 ----- -0.372 0.335 ----- -0.282 RESID 48 (K): 0.737 0.001 -0.946 -0.283 -0.071 -0.103 RESID 49 (Q): -0.446 0.369 -0.007 -0.589 -0.232 0.027 RESID 50 (L): -2.576 -0.089 0.698 0.197 -0.225 -0.010 RESID 51 (E): 0.408 -0.078 -1.215 0.644 0.051 0.071 RESID 52 (D): -3.647 -0.047 -0.588 -1.241 0.183 -0.687 RESID 53 (G): 1.702 ----- 0.732 0.471 ----- 0.955 RESID 54 (R): -2.028 0.062 0.231 -0.591 -0.124 0.029 RESID 55 (T): -2.116 0.163 0.508 0.201 0.406 -0.175 RESID 56 (L): -2.674 -0.145 2.162 1.234 -1.094 -0.764 RESID 57 (S): -1.973 0.079 1.360 -0.036 -0.349 0.212 RESID 58 (D): 1.145 0.006 -0.260 0.341 -0.271 0.317 RESID 59 (Y): 0.079 0.053 -0.379 1.119 1.856 -0.147 RESID 60 (N): -1.671 -0.059 -0.894 -0.002 -0.070 0.478 RESID 61 (I): -0.150 -0.319 -1.082 1.306 0.223 -0.423 RESID 62 (Q): 0.460 -0.194 0.632 0.137 0.567 -0.702 RESID 63 (K): -3.543 0.248 -1.186 -0.741 0.422 -0.080 RESID 64 (E): -4.933 -0.006 -0.263 0.188 -2.994 0.590 RESID 65 (S): -1.507 0.298 -1.624 -0.182 1.361 0.001 RESID 66 (T): -2.974 0.130 0.469 0.642 -0.014 0.499 RESID 67 (L): 0.095 0.318 0.403 0.097 -0.038 0.212 RESID 68 (H): -1.280 0.058 -0.861 -0.085 -0.825 0.578 RESID 69 (L): -3.257 0.067 0.655 0.184 0.458 -0.083 RESID 70 (V): 0.534 -0.073 -0.562 -0.077 0.033 0.045 RESID 71 (L): -2.276 -0.294 0.850 -0.352 -0.670 -0.403 RESID 72 (R): 2.505 -0.358 -0.536 0.736 -1.182 0.235 DATA CS_STAT_INFO N RMS: 2.221 ppm Count: 68 Average Difference: 0.717 +/- 2.117 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 74 Average Difference: -0.027 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.822 ppm Count: 71 Average Difference: -0.130 +/- 0.817 ppm DATA CS_STAT_INFO CA RMS: 0.714 ppm Count: 71 Average Difference: -0.067 +/- 0.716 ppm DATA CS_STAT_INFO CB RMS: 0.882 ppm Count: 67 Average Difference: -0.047 +/- 0.888 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 68 Average Difference: -0.025 +/- 0.463 ppm ############################################################################ For conformer 289: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.549 2.671 RESID 2 (Q): HA 5.249 5.249 5.292 -0.043 RESID 2 (Q): C 175.920 175.920 174.752 1.168 RESID 2 (Q): CA 55.080 55.080 54.331 0.750 RESID 2 (Q): CB 30.760 30.760 31.245 -0.485 RESID 2 (Q): H 8.900 8.900 8.155 0.745 RESID 3 (I): N 115.340 115.340 113.409 1.931 RESID 3 (I): HA 4.213 4.213 4.241 -0.028 RESID 3 (I): C 172.450 172.450 173.064 -0.614 RESID 3 (I): CA 59.570 59.570 59.125 0.445 RESID 3 (I): CB 42.210 42.210 42.215 -0.005 RESID 3 (I): H 8.320 8.320 8.379 -0.059 RESID 4 (F): N 118.110 118.110 118.749 -0.639 RESID 4 (F): HA 5.630 5.630 5.387 0.243 RESID 4 (F): C 175.320 175.320 174.981 0.339 RESID 4 (F): CA 55.210 55.210 55.411 -0.202 RESID 4 (F): CB 41.480 41.480 41.581 -0.101 RESID 4 (F): H 8.610 8.610 8.574 0.036 RESID 5 (V): N 121.000 121.000 121.963 -0.963 RESID 5 (V): HA 4.725 4.725 4.956 -0.231 RESID 5 (V): C 174.870 174.870 175.002 -0.132 RESID 5 (V): CA 60.620 60.620 60.892 -0.272 RESID 5 (V): CB 34.230 34.230 33.514 0.716 RESID 5 (V): H 9.300 9.300 9.190 0.110 RESID 6 (K): N 127.520 127.520 127.736 -0.216 RESID 6 (K): HA 5.367 5.367 5.453 -0.086 RESID 6 (K): C 177.140 177.140 176.523 0.617 RESID 6 (K): CA 54.520 54.520 54.377 0.143 RESID 6 (K): CB 35.050 35.050 36.087 -1.037 RESID 6 (K): H 8.820 8.820 9.339 -0.519 RESID 7 (T): N 115.400 115.400 117.561 -2.161 RESID 7 (T): HA 4.970 4.970 4.723 0.247 RESID 7 (T): C 176.910 176.910 176.292 0.618 RESID 7 (T): CA 60.470 60.470 61.302 -0.832 RESID 7 (T): CB 70.630 70.630 70.594 0.036 RESID 7 (T): H 8.730 8.730 9.022 -0.292 RESID 8 (L): N 121.330 121.330 123.824 -2.494 RESID 8 (L): HA 4.310 4.310 4.302 0.008 RESID 8 (L): C 178.800 178.800 177.596 1.204 RESID 8 (L): CA 57.580 57.580 57.691 -0.111 RESID 8 (L): CB 41.970 41.970 42.139 -0.168 RESID 8 (L): H 9.100 9.100 8.882 0.218 RESID 9 (T): N 105.590 105.590 109.379 -3.789 RESID 9 (T): HA 4.428 4.428 4.429 -0.001 RESID 9 (T): C 175.520 175.520 175.320 0.200 RESID 9 (T): CA 61.400 61.400 61.170 0.230 RESID 9 (T): CB 69.140 69.140 68.885 0.255 RESID 9 (T): H 7.630 7.630 7.655 -0.025 RESID 10 (G): N 108.890 108.890 110.283 -1.393 RESID 10 (G): C 174.070 174.070 174.070 0.000 RESID 10 (G): CA 45.460 45.460 45.314 0.146 RESID 10 (G): H 7.810 7.810 8.181 -0.371 RESID 11 (K): N 121.600 121.600 120.971 0.629 RESID 11 (K): HA 4.361 4.361 4.414 -0.053 RESID 11 (K): C 175.940 175.940 175.762 0.178 RESID 11 (K): CA 56.280 56.280 56.517 -0.237 RESID 11 (K): CB 33.200 33.200 33.740 -0.540 RESID 11 (K): H 7.280 7.280 7.884 -0.604 RESID 12 (T): N 120.440 120.440 118.329 2.111 RESID 12 (T): HA 5.046 5.046 5.332 -0.286 RESID 12 (T): C 174.320 174.320 174.503 -0.183 RESID 12 (T): CA 62.390 62.390 61.430 0.960 RESID 12 (T): CB 69.910 69.910 70.110 -0.200 RESID 12 (T): H 8.650 8.650 8.252 0.398 RESID 13 (I): N 127.110 127.110 121.937 5.173 RESID 13 (I): HA 4.544 4.544 4.755 -0.211 RESID 13 (I): C 175.220 175.220 174.814 0.406 RESID 13 (I): CA 59.980 59.980 59.465 0.515 RESID 13 (I): CB 40.950 40.950 41.000 -0.050 RESID 13 (I): H 9.450 9.450 9.194 0.256 RESID 14 (T): N 121.520 121.520 120.435 1.085 RESID 14 (T): HA 4.964 4.964 5.066 -0.102 RESID 14 (T): C 173.790 173.790 174.043 -0.253 RESID 14 (T): CA 61.940 61.940 62.064 -0.124 RESID 14 (T): CB 69.650 69.650 70.066 -0.416 RESID 14 (T): H 8.710 8.710 8.348 0.362 RESID 15 (L): N 124.800 124.800 125.627 -0.827 RESID 15 (L): HA 4.780 4.780 4.730 0.050 RESID 15 (L): C 174.670 174.670 175.105 -0.435 RESID 15 (L): CA 52.830 52.830 53.600 -0.770 RESID 15 (L): CB 47.070 47.070 46.058 1.012 RESID 15 (L): H 8.710 8.710 8.950 -0.240 RESID 16 (E): N 122.160 122.160 122.202 -0.042 RESID 16 (E): HA 4.917 4.917 5.061 -0.144 RESID 16 (E): C 175.860 175.860 175.916 -0.056 RESID 16 (E): CA 54.820 54.820 55.770 -0.950 RESID 16 (E): CB 29.450 29.450 30.879 -1.429 RESID 16 (E): H 8.140 8.140 8.693 -0.553 RESID 17 (V): N 117.210 117.210 119.153 -1.943 RESID 17 (V): HA 4.714 4.714 4.750 -0.036 RESID 17 (V): C 174.160 174.160 174.552 -0.392 RESID 17 (V): CA 58.430 58.430 59.069 -0.639 RESID 17 (V): CB 36.400 36.400 35.667 0.733 RESID 17 (V): H 8.900 8.900 8.863 0.037 RESID 18 (E): N 118.990 118.990 121.197 -2.207 RESID 18 (E): HA 5.079 5.079 4.807 0.272 RESID 18 (E): C 176.160 176.160 175.239 0.921 RESID 18 (E): CA 52.720 52.720 52.442 0.278 RESID 18 (E): CB 30.310 30.310 31.390 -1.080 RESID 18 (E): H 8.640 8.640 8.045 0.595 RESID 19 (P): HA 4.141 4.141 4.233 -0.092 RESID 19 (P): C 175.310 175.310 177.868 -2.558 RESID 19 (P): CA 65.470 65.470 65.558 -0.088 RESID 19 (P): CB 31.950 31.950 31.884 0.067 RESID 20 (S): N 103.400 103.400 111.337 -7.937 RESID 20 (S): HA 4.370 4.370 4.364 0.006 RESID 20 (S): C 174.660 174.660 174.632 0.028 RESID 20 (S): CA 57.400 57.400 59.819 -2.418 RESID 20 (S): CB 63.370 63.370 62.838 0.532 RESID 20 (S): H 7.040 7.040 8.121 -1.081 RESID 21 (D): N 123.480 123.480 123.495 -0.015 RESID 21 (D): HA 4.695 4.695 4.588 0.107 RESID 21 (D): C 176.360 176.360 176.219 0.141 RESID 21 (D): CA 55.700 55.700 55.171 0.529 RESID 21 (D): CB 40.800 40.800 40.886 -0.086 RESID 21 (D): H 8.030 8.030 7.666 0.364 RESID 22 (T): N 108.800 108.800 113.733 -4.933 RESID 22 (T): HA 4.920 4.920 4.676 0.244 RESID 22 (T): C 176.750 176.750 176.478 0.272 RESID 22 (T): CA 59.690 59.690 61.957 -2.267 RESID 22 (T): CB 71.200 71.200 70.339 0.861 RESID 22 (T): H 7.900 7.900 8.402 -0.502 RESID 23 (I): N 121.190 121.190 121.737 -0.547 RESID 23 (I): HA 3.657 3.657 3.816 -0.159 RESID 23 (I): C 179.040 179.040 177.844 1.196 RESID 23 (I): CA 62.260 62.260 62.688 -0.428 RESID 23 (I): CB 34.350 34.350 35.995 -1.645 RESID 23 (I): H 8.560 8.560 8.981 -0.421 RESID 24 (E): N 120.830 120.830 121.419 -0.589 RESID 24 (E): HA 3.917 3.917 3.893 0.024 RESID 24 (E): C 178.640 178.640 178.636 0.004 RESID 24 (E): CA 60.220 60.220 60.405 -0.185 RESID 24 (E): CB 28.280 28.280 29.285 -1.005 RESID 24 (E): H 9.760 9.760 8.764 0.996 RESID 25 (N): N 120.570 120.570 118.488 2.082 RESID 25 (N): HA 4.525 4.525 4.444 0.082 RESID 25 (N): C 178.380 178.380 177.918 0.462 RESID 25 (N): CA 56.060 56.060 56.383 -0.323 RESID 25 (N): CB 38.450 38.450 38.563 -0.113 RESID 25 (N): H 7.920 7.920 7.814 0.106 RESID 26 (V): N 121.710 121.710 121.264 0.446 RESID 26 (V): HA 3.397 3.397 3.452 -0.055 RESID 26 (V): C 177.950 177.950 177.599 0.351 RESID 26 (V): CA 67.660 67.660 67.048 0.612 RESID 26 (V): CB 30.840 30.840 31.418 -0.578 RESID 26 (V): H 8.070 8.070 7.968 0.102 RESID 27 (K): N 118.860 118.860 119.659 -0.799 RESID 27 (K): HA 4.580 4.580 4.127 0.454 RESID 27 (K): C 180.550 180.550 179.082 1.468 RESID 27 (K): CA 59.250 59.250 59.674 -0.424 RESID 27 (K): CB 33.730 33.730 32.202 1.528 RESID 27 (K): H 8.560 8.560 8.449 0.111 RESID 28 (A): N 123.440 123.440 120.865 2.575 RESID 28 (A): HA 4.160 4.160 4.222 -0.062 RESID 28 (A): C 180.300 180.300 179.084 1.216 RESID 28 (A): CA 55.370 55.370 54.498 0.872 RESID 28 (A): CB 17.710 17.710 18.508 -0.798 RESID 28 (A): H 8.060 8.060 8.185 -0.125 RESID 29 (K): N 119.940 119.940 119.948 -0.008 RESID 29 (K): HA 4.207 4.207 4.026 0.181 RESID 29 (K): C 180.320 180.320 179.195 1.125 RESID 29 (K): CA 59.650 59.650 59.392 0.258 RESID 29 (K): CB 33.290 33.290 32.370 0.920 RESID 29 (K): H 7.850 7.850 7.684 0.166 RESID 30 (I): N 121.080 121.080 120.393 0.687 RESID 30 (I): HA 3.507 3.507 3.608 -0.101 RESID 30 (I): C 178.310 178.310 177.485 0.825 RESID 30 (I): CA 66.150 66.150 65.056 1.094 RESID 30 (I): CB 36.800 36.800 37.647 -0.847 RESID 30 (I): H 8.280 8.280 8.361 -0.081 RESID 31 (Q): N 123.490 123.490 120.098 3.392 RESID 31 (Q): HA 3.829 3.829 3.878 -0.050 RESID 31 (Q): C 178.890 178.890 178.245 0.645 RESID 31 (Q): CA 60.000 60.000 59.574 0.426 RESID 31 (Q): CB 27.720 27.720 28.383 -0.663 RESID 31 (Q): H 8.580 8.580 8.153 0.427 RESID 32 (D): N 119.360 119.360 119.344 0.016 RESID 32 (D): HA 4.354 4.354 4.374 -0.020 RESID 32 (D): C 177.250 177.250 177.898 -0.648 RESID 32 (D): CA 57.190 57.190 56.859 0.331 RESID 32 (D): CB 40.580 40.580 40.772 -0.191 RESID 32 (D): H 8.010 8.010 7.929 0.081 RESID 33 (K): N 115.130 115.130 117.870 -2.740 RESID 33 (K): HA 4.337 4.337 4.216 0.121 RESID 33 (K): C 177.870 177.870 178.102 -0.232 RESID 33 (K): CA 58.050 58.050 58.569 -0.520 RESID 33 (K): CB 34.170 34.170 33.342 0.828 RESID 33 (K): H 7.430 7.430 7.570 -0.140 RESID 34 (E): N 113.870 113.870 114.416 -0.546 RESID 34 (E): HA 4.625 4.625 4.484 0.141 RESID 34 (E): C 177.840 177.840 176.950 0.890 RESID 34 (E): CA 55.170 55.170 56.066 -0.896 RESID 34 (E): CB 32.660 32.660 31.769 0.891 RESID 34 (E): H 8.740 8.740 8.028 0.712 RESID 35 (G): N 108.650 108.650 108.826 -0.176 RESID 35 (G): C 173.960 173.960 174.116 -0.156 RESID 35 (G): CA 46.080 46.080 45.376 0.704 RESID 35 (G): H 8.530 8.530 8.381 0.149 RESID 36 (I): N 119.880 119.880 123.323 -3.443 RESID 36 (I): HA 4.445 4.445 4.291 0.154 RESID 36 (I): C 173.590 173.590 174.448 -0.858 RESID 36 (I): CA 57.750 57.750 57.879 -0.129 RESID 36 (I): CB 40.580 40.580 38.652 1.928 RESID 36 (I): H 6.150 6.150 7.629 -1.479 RESID 37 (P): HA 4.634 4.634 4.523 0.111 RESID 37 (P): C 176.940 176.940 176.382 0.558 RESID 37 (P): CA 61.660 61.660 61.651 0.008 RESID 37 (P): CB 31.850 31.850 31.250 0.600 RESID 38 (P): HA 4.117 4.117 4.304 -0.187 RESID 38 (P): C 178.320 178.320 178.829 -0.509 RESID 38 (P): CA 66.260 66.260 65.406 0.854 RESID 38 (P): CB 32.890 32.890 31.939 0.951 RESID 39 (D): N 113.380 113.380 117.941 -4.561 RESID 39 (D): HA 4.430 4.430 4.359 0.071 RESID 39 (D): C 177.090 177.090 177.041 0.049 RESID 39 (D): CA 55.640 55.640 56.505 -0.865 RESID 39 (D): CB 39.540 39.540 40.510 -0.970 RESID 39 (D): H 8.550 8.550 8.492 0.058 RESID 40 (Q): N 116.780 116.780 114.767 2.013 RESID 40 (Q): HA 4.464 4.464 4.498 -0.034 RESID 40 (Q): C 175.380 175.380 175.658 -0.278 RESID 40 (Q): CA 55.640 55.640 54.705 0.935 RESID 40 (Q): CB 30.140 30.140 29.021 1.119 RESID 40 (Q): H 7.820 7.820 7.806 0.014 RESID 41 (Q): N 117.720 117.720 120.159 -2.439 RESID 41 (Q): HA 4.244 4.244 4.545 -0.301 RESID 41 (Q): C 176.300 176.300 174.921 1.379 RESID 41 (Q): CA 56.470 56.470 55.754 0.716 RESID 41 (Q): CB 31.650 31.650 30.319 1.331 RESID 41 (Q): H 7.480 7.480 7.954 -0.474 RESID 42 (R): N 122.680 122.680 124.197 -1.517 RESID 42 (R): HA 4.500 4.500 4.661 -0.161 RESID 42 (R): C 174.050 174.050 174.469 -0.419 RESID 42 (R): CA 55.050 55.050 54.815 0.235 RESID 42 (R): CB 31.750 31.750 32.780 -1.030 RESID 42 (R): H 8.530 8.530 8.541 -0.011 RESID 43 (L): N 124.040 124.040 125.712 -1.672 RESID 43 (L): C 175.290 175.290 175.618 -0.328 RESID 43 (L): CA 52.980 52.980 53.866 -0.886 RESID 43 (L): CB 45.790 45.790 43.354 2.436 RESID 43 (L): H 8.820 8.820 8.840 -0.020 RESID 44 (I): N 121.920 121.920 122.981 -1.061 RESID 44 (I): HA 4.992 4.992 5.001 -0.009 RESID 44 (I): C 176.060 176.060 174.453 1.607 RESID 44 (I): CA 58.980 58.980 60.183 -1.203 RESID 44 (I): CB 41.420 41.420 40.663 0.756 RESID 44 (I): H 9.030 9.030 8.721 0.309 RESID 45 (F): N 125.390 125.390 128.513 -3.123 RESID 45 (F): HA 5.045 5.045 4.966 0.079 RESID 45 (F): C 174.470 174.470 174.880 -0.410 RESID 45 (F): CA 57.020 57.020 56.338 0.682 RESID 45 (F): CB 43.760 43.760 42.551 1.208 RESID 45 (F): H 8.830 8.830 8.214 0.616 RESID 46 (A): N 132.200 132.200 131.158 1.042 RESID 46 (A): HA 3.690 3.690 3.777 -0.087 RESID 46 (A): C 177.290 177.290 177.305 -0.015 RESID 46 (A): CA 52.540 52.540 52.390 0.150 RESID 46 (A): CB 16.570 16.570 16.365 0.205 RESID 46 (A): H 8.810 8.810 8.944 -0.134 RESID 47 (G): N 102.340 102.340 105.294 -2.954 RESID 47 (G): C 173.810 173.810 174.474 -0.664 RESID 47 (G): CA 45.350 45.350 45.327 0.023 RESID 47 (G): H 8.130 8.130 8.558 -0.428 RESID 48 (K): N 121.570 121.570 122.145 -0.575 RESID 48 (K): HA 4.622 4.622 4.574 0.048 RESID 48 (K): C 174.700 174.700 175.718 -1.018 RESID 48 (K): CA 54.550 54.550 54.989 -0.439 RESID 48 (K): CB 34.530 34.530 33.934 0.597 RESID 48 (K): H 7.980 7.980 7.565 0.415 RESID 49 (Q): N 122.410 122.410 123.142 -0.732 RESID 49 (Q): HA 4.560 4.560 4.157 0.403 RESID 49 (Q): C 175.670 175.670 175.932 -0.262 RESID 49 (Q): CA 55.740 55.740 56.389 -0.649 RESID 49 (Q): CB 29.000 29.000 28.445 0.555 RESID 49 (Q): H 8.600 8.600 8.544 0.056 RESID 50 (L): N 125.520 125.520 125.835 -0.315 RESID 50 (L): HA 4.090 4.090 4.130 -0.040 RESID 50 (L): C 176.660 176.660 176.363 0.297 RESID 50 (L): CA 54.240 54.240 54.582 -0.342 RESID 50 (L): CB 41.570 41.570 41.908 -0.338 RESID 50 (L): H 8.530 8.530 8.422 0.108 RESID 51 (E): N 122.940 122.940 123.041 -0.101 RESID 51 (E): HA 4.488 4.488 4.627 -0.139 RESID 51 (E): C 175.870 175.870 176.750 -0.880 RESID 51 (E): CA 55.960 55.960 55.053 0.907 RESID 51 (E): CB 31.570 31.570 31.645 -0.075 RESID 51 (E): H 8.400 8.400 8.812 -0.412 RESID 52 (D): N 120.030 120.030 127.631 -7.601 RESID 52 (D): HA 4.359 4.359 4.417 -0.058 RESID 52 (D): C 177.330 177.330 177.253 0.077 RESID 52 (D): CA 56.960 56.960 55.845 1.115 RESID 52 (D): CB 40.850 40.850 40.362 0.488 RESID 52 (D): H 8.160 8.160 8.936 -0.776 RESID 53 (G): N 106.660 106.660 107.173 -0.513 RESID 53 (G): C 174.870 174.870 174.626 0.244 RESID 53 (G): CA 45.170 45.170 44.739 0.431 RESID 53 (G): H 9.390 9.390 8.655 0.735 RESID 54 (R): N 119.050 119.050 120.528 -1.478 RESID 54 (R): HA 4.695 4.695 4.647 0.048 RESID 54 (R): C 175.350 175.350 176.015 -0.665 RESID 54 (R): CA 54.390 54.390 54.268 0.122 RESID 54 (R): CB 32.650 32.650 32.268 0.382 RESID 54 (R): H 7.460 7.460 7.314 0.146 RESID 55 (T): N 108.400 108.400 113.300 -4.900 RESID 55 (T): HA 5.240 5.240 4.720 0.520 RESID 55 (T): C 176.560 176.560 176.167 0.393 RESID 55 (T): CA 59.690 59.690 61.471 -1.781 RESID 55 (T): CB 72.260 72.260 70.140 2.120 RESID 55 (T): H 8.730 8.730 8.879 -0.149 RESID 56 (L): N 117.920 117.920 120.850 -2.930 RESID 56 (L): HA 4.060 4.060 4.120 -0.060 RESID 56 (L): C 180.810 180.810 178.927 1.883 RESID 56 (L): CA 58.710 58.710 57.900 0.810 RESID 56 (L): CB 40.370 40.370 41.410 -1.040 RESID 56 (L): H 8.140 8.140 8.971 -0.831 RESID 57 (S): N 113.330 113.330 115.601 -2.271 RESID 57 (S): HA 4.370 4.370 4.287 0.083 RESID 57 (S): C 178.310 178.310 177.094 1.216 RESID 57 (S): CA 61.080 61.080 61.450 -0.370 RESID 57 (S): CB 62.530 62.530 62.520 0.010 RESID 57 (S): H 8.470 8.470 8.277 0.193 RESID 58 (D): N 124.190 124.190 124.196 -0.006 RESID 58 (D): HA 4.296 4.296 4.312 -0.016 RESID 58 (D): C 177.400 177.400 177.544 -0.144 RESID 58 (D): CA 57.180 57.180 56.892 0.288 RESID 58 (D): CB 40.100 40.100 40.377 -0.277 RESID 58 (D): H 7.930 7.930 8.095 -0.165 RESID 59 (Y): N 115.510 115.510 115.332 0.178 RESID 59 (Y): HA 4.670 4.670 4.547 0.123 RESID 59 (Y): C 174.700 174.700 175.150 -0.450 RESID 59 (Y): CA 58.250 58.250 57.899 0.351 RESID 59 (Y): CB 40.070 40.070 38.091 1.979 RESID 59 (Y): H 7.250 7.250 7.431 -0.181 RESID 60 (N): N 115.900 115.900 117.715 -1.815 RESID 60 (N): HA 4.355 4.355 4.420 -0.065 RESID 60 (N): C 174.340 174.340 174.967 -0.627 RESID 60 (N): CA 54.120 54.120 54.181 -0.061 RESID 60 (N): CB 37.410 37.410 37.129 0.281 RESID 60 (N): H 8.150 8.150 7.762 0.388 RESID 61 (I): N 118.600 118.600 119.652 -1.052 RESID 61 (I): HA 3.393 3.393 3.949 -0.556 RESID 61 (I): C 174.610 174.610 175.269 -0.659 RESID 61 (I): CA 62.420 62.420 62.231 0.189 RESID 61 (I): CB 36.740 36.740 38.071 -1.331 RESID 61 (I): H 7.250 7.250 7.906 -0.656 RESID 62 (Q): N 124.740 124.740 124.840 -0.100 RESID 62 (Q): HA 4.506 4.506 4.773 -0.267 RESID 62 (Q): C 175.970 175.970 175.382 0.588 RESID 62 (Q): CA 53.660 53.660 53.646 0.014 RESID 62 (Q): CB 31.650 31.650 31.756 -0.106 RESID 62 (Q): H 7.610 7.610 8.350 -0.740 RESID 63 (K): N 120.300 120.300 120.066 0.234 RESID 63 (K): HA 4.001 4.001 4.134 -0.133 RESID 63 (K): C 175.810 175.810 177.173 -1.363 RESID 63 (K): CA 57.790 57.790 57.359 0.431 RESID 63 (K): CB 32.650 32.650 32.320 0.330 RESID 63 (K): H 8.490 8.490 8.551 -0.061 RESID 64 (E): N 113.950 113.950 117.597 -3.647 RESID 64 (E): HA 3.465 3.465 3.641 -0.176 RESID 64 (E): C 175.250 175.250 175.930 -0.680 RESID 64 (E): CA 57.890 57.890 57.626 0.265 RESID 64 (E): CB 25.900 25.900 28.337 -2.437 RESID 64 (E): H 9.280 9.280 8.837 0.443 RESID 65 (S): N 114.730 114.730 115.121 -0.391 RESID 65 (S): HA 4.640 4.640 4.500 0.140 RESID 65 (S): C 172.160 172.160 174.176 -2.016 RESID 65 (S): CA 60.890 60.890 60.347 0.543 RESID 65 (S): CB 64.910 64.910 64.303 0.607 RESID 65 (S): H 7.670 7.670 7.287 0.383 RESID 66 (T): N 117.110 117.110 118.934 -1.824 RESID 66 (T): HA 5.270 5.270 5.300 -0.030 RESID 66 (T): C 173.950 173.950 173.981 -0.031 RESID 66 (T): CA 62.340 62.340 61.418 0.922 RESID 66 (T): CB 70.080 70.080 70.897 -0.817 RESID 66 (T): H 8.730 8.730 8.571 0.159 RESID 67 (L): N 127.110 127.110 126.981 0.129 RESID 67 (L): HA 5.060 5.060 4.983 0.077 RESID 67 (L): C 175.770 175.770 175.210 0.560 RESID 67 (L): CA 53.900 53.900 53.841 0.059 RESID 67 (L): CB 44.260 44.260 44.171 0.089 RESID 67 (L): H 9.410 9.410 9.120 0.290 RESID 68 (H): N 118.380 118.380 121.388 -3.008 RESID 68 (H): HA 5.240 5.240 5.342 -0.102 RESID 68 (H): C 173.150 173.150 173.468 -0.318 RESID 68 (H): CA 55.000 55.000 54.320 0.680 RESID 68 (H): CB 30.530 30.530 32.347 -1.817 RESID 68 (H): H 9.230 9.230 8.860 0.370 RESID 69 (L): N 124.460 124.460 129.622 -5.162 RESID 69 (L): HA 5.190 5.190 5.242 -0.052 RESID 69 (L): C 175.270 175.270 174.087 1.183 RESID 69 (L): CA 53.890 53.890 53.115 0.775 RESID 69 (L): CB 44.380 44.380 45.404 -1.024 RESID 69 (L): H 8.340 8.340 8.677 -0.337 RESID 70 (V): N 126.940 126.940 119.859 7.081 RESID 70 (V): HA 4.350 4.350 4.469 -0.119 RESID 70 (V): C 174.000 174.000 173.699 0.301 RESID 70 (V): CA 60.800 60.800 60.026 0.774 RESID 70 (V): CB 34.910 34.910 35.550 -0.640 RESID 70 (V): H 9.200 9.200 8.951 0.249 RESID 71 (L): N 123.130 123.130 121.993 1.137 RESID 71 (L): HA 5.060 5.060 5.094 -0.034 RESID 71 (L): C 177.830 177.830 176.891 0.939 RESID 71 (L): CA 53.940 53.940 52.848 1.092 RESID 71 (L): CB 42.850 42.850 43.803 -0.954 RESID 71 (L): H 8.120 8.120 8.224 -0.104 RESID 72 (R): N 123.490 123.490 121.841 1.649 RESID 72 (R): HA 4.301 4.301 4.292 0.009 RESID 72 (R): C 175.350 175.350 175.758 -0.408 RESID 72 (R): CA 55.610 55.610 56.343 -0.733 RESID 72 (R): CB 31.350 31.350 30.567 0.783 RESID 72 (R): H 8.580 8.580 8.152 0.428 N HA C CA CB H RESID 3 (I): 1.931 -0.028 -0.614 0.445 -0.005 -0.059 RESID 4 (F): -0.639 0.243 0.339 -0.202 -0.101 0.036 RESID 5 (V): -0.963 -0.231 -0.132 -0.272 0.716 0.110 RESID 6 (K): -0.216 -0.086 0.617 0.143 -1.037 -0.519 RESID 7 (T): -2.161 0.247 0.618 -0.832 0.036 -0.292 RESID 8 (L): -2.494 0.008 1.204 -0.111 -0.168 0.218 RESID 9 (T): -3.789 -0.001 0.200 0.230 0.255 -0.025 RESID 10 (G): -1.393 ----- 0.000 0.146 ----- -0.371 RESID 11 (K): 0.629 -0.053 0.178 -0.237 -0.540 -0.604 RESID 12 (T): 2.111 -0.286 -0.183 0.960 -0.200 0.398 RESID 13 (I): 5.173 -0.211 0.406 0.515 -0.050 0.256 RESID 14 (T): 1.085 -0.102 -0.253 -0.124 -0.416 0.362 RESID 15 (L): -0.827 0.050 -0.435 -0.770 1.012 -0.240 RESID 16 (E): -0.042 -0.144 -0.056 -0.950 -1.429 -0.553 RESID 17 (V): -1.943 -0.036 -0.392 -0.639 0.733 0.037 RESID 18 (E): -2.207 0.272 0.921 0.278 -1.080 0.595 RESID 19 (P): ----- -0.092 -2.558 -0.088 0.067 ----- RESID 20 (S): -7.937 0.006 0.028 -2.418 0.532 -1.081 RESID 21 (D): -0.015 0.107 0.141 0.529 -0.086 0.364 RESID 22 (T): -4.933 0.244 0.272 -2.267 0.861 -0.502 RESID 23 (I): -0.547 -0.159 1.196 -0.428 -1.645 -0.421 RESID 24 (E): -0.589 0.024 0.004 -0.185 -1.005 0.996 RESID 25 (N): 2.082 0.082 0.462 -0.323 -0.113 0.106 RESID 26 (V): 0.446 -0.055 0.351 0.612 -0.578 0.102 RESID 27 (K): -0.799 0.454 1.468 -0.424 1.528 0.111 RESID 28 (A): 2.575 -0.062 1.216 0.872 -0.798 -0.125 RESID 29 (K): -0.008 0.181 1.125 0.258 0.920 0.166 RESID 30 (I): 0.687 -0.101 0.825 1.094 -0.847 -0.081 RESID 31 (Q): 3.392 -0.050 0.645 0.426 -0.663 0.427 RESID 32 (D): 0.016 -0.020 -0.648 0.331 -0.191 0.081 RESID 33 (K): -2.740 0.121 -0.232 -0.520 0.828 -0.140 RESID 34 (E): -0.546 0.141 0.890 -0.896 0.891 0.712 RESID 35 (G): -0.176 ----- -0.156 0.704 ----- 0.149 RESID 36 (I): -3.443 0.154 -0.858 -0.129 1.928 -1.479 RESID 37 (P): ----- 0.111 0.558 0.008 0.600 ----- RESID 38 (P): ----- -0.187 -0.509 0.854 0.951 ----- RESID 39 (D): -4.561 0.071 0.049 -0.865 -0.970 0.058 RESID 40 (Q): 2.013 -0.034 -0.278 0.935 1.119 0.014 RESID 41 (Q): -2.439 -0.301 1.379 0.716 1.331 -0.474 RESID 42 (R): -1.517 -0.161 -0.419 0.235 -1.030 -0.011 RESID 43 (L): -1.672 ----- -0.328 -0.886 2.436 -0.020 RESID 44 (I): -1.061 -0.009 1.607 -1.203 0.756 0.309 RESID 45 (F): -3.123 0.079 -0.410 0.682 1.208 0.616 RESID 46 (A): 1.042 -0.087 -0.015 0.150 0.205 -0.134 RESID 47 (G): -2.954 ----- -0.664 0.023 ----- -0.428 RESID 48 (K): -0.575 0.048 -1.018 -0.439 0.597 0.415 RESID 49 (Q): -0.732 0.403 -0.262 -0.649 0.555 0.056 RESID 50 (L): -0.315 -0.040 0.297 -0.342 -0.338 0.108 RESID 51 (E): -0.101 -0.139 -0.880 0.907 -0.075 -0.412 RESID 52 (D): -7.601 -0.058 0.077 1.115 0.488 -0.776 RESID 53 (G): -0.513 ----- 0.244 0.431 ----- 0.735 RESID 54 (R): -1.478 0.048 -0.665 0.122 0.382 0.146 RESID 55 (T): -4.900 0.520 0.393 -1.781 2.120 -0.149 RESID 56 (L): -2.930 -0.060 1.883 0.810 -1.040 -0.831 RESID 57 (S): -2.271 0.083 1.216 -0.370 0.010 0.193 RESID 58 (D): -0.006 -0.016 -0.144 0.288 -0.277 -0.165 RESID 59 (Y): 0.178 0.123 -0.450 0.351 1.979 -0.181 RESID 60 (N): -1.815 -0.065 -0.627 -0.061 0.281 0.388 RESID 61 (I): -1.052 -0.556 -0.659 0.189 -1.331 -0.656 RESID 62 (Q): -0.100 -0.267 0.588 0.014 -0.106 -0.740 RESID 63 (K): 0.234 -0.133 -1.363 0.431 0.330 -0.061 RESID 64 (E): -3.647 -0.176 -0.680 0.265 -2.437 0.443 RESID 65 (S): -0.391 0.140 -2.016 0.543 0.607 0.383 RESID 66 (T): -1.824 -0.030 -0.031 0.922 -0.817 0.159 RESID 67 (L): 0.129 0.077 0.560 0.059 0.089 0.290 RESID 68 (H): -3.008 -0.102 -0.318 0.680 -1.817 0.370 RESID 69 (L): -5.162 -0.052 1.183 0.775 -1.024 -0.337 RESID 70 (V): 7.081 -0.119 0.301 0.774 -0.640 0.249 RESID 71 (L): 1.137 -0.034 0.939 1.092 -0.954 -0.104 RESID 72 (R): 1.649 0.009 -0.408 -0.733 0.783 0.428 DATA CS_STAT_INFO N RMS: 2.656 ppm Count: 68 Average Difference: 0.851 +/- 2.535 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 74 Average Difference: -0.033 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.809 ppm Count: 71 Average Difference: -0.097 +/- 0.809 ppm DATA CS_STAT_INFO CA RMS: 0.737 ppm Count: 71 Average Difference: -0.036 +/- 0.742 ppm DATA CS_STAT_INFO CB RMS: 0.968 ppm Count: 67 Average Difference: -0.042 +/- 0.974 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 68 Average Difference: 0.009 +/- 0.451 ppm ############################################################################ For conformer 290: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.331 2.889 RESID 2 (Q): HA 5.249 5.249 5.314 -0.065 RESID 2 (Q): C 175.920 175.920 176.167 -0.247 RESID 2 (Q): CA 55.080 55.080 54.279 0.801 RESID 2 (Q): CB 30.760 30.760 29.529 1.231 RESID 2 (Q): H 8.900 8.900 8.363 0.537 RESID 3 (I): N 115.340 115.340 115.753 -0.413 RESID 3 (I): HA 4.213 4.213 4.529 -0.316 RESID 3 (I): C 172.450 172.450 173.858 -1.408 RESID 3 (I): CA 59.570 59.570 59.088 0.482 RESID 3 (I): CB 42.210 42.210 41.976 0.234 RESID 3 (I): H 8.320 8.320 7.913 0.407 RESID 4 (F): N 118.110 118.110 119.095 -0.985 RESID 4 (F): HA 5.630 5.630 5.249 0.381 RESID 4 (F): C 175.320 175.320 174.928 0.392 RESID 4 (F): CA 55.210 55.210 55.973 -0.763 RESID 4 (F): CB 41.480 41.480 41.816 -0.336 RESID 4 (F): H 8.610 8.610 8.852 -0.242 RESID 5 (V): N 121.000 121.000 123.256 -2.256 RESID 5 (V): HA 4.725 4.725 4.912 -0.187 RESID 5 (V): C 174.870 174.870 174.787 0.083 RESID 5 (V): CA 60.620 60.620 61.229 -0.609 RESID 5 (V): CB 34.230 34.230 33.745 0.485 RESID 5 (V): H 9.300 9.300 9.476 -0.176 RESID 6 (K): N 127.520 127.520 129.264 -1.744 RESID 6 (K): HA 5.367 5.367 5.251 0.116 RESID 6 (K): C 177.140 177.140 176.704 0.436 RESID 6 (K): CA 54.520 54.520 54.684 -0.164 RESID 6 (K): CB 35.050 35.050 35.574 -0.524 RESID 6 (K): H 8.820 8.820 9.336 -0.516 RESID 7 (T): N 115.400 115.400 117.700 -2.300 RESID 7 (T): HA 4.970 4.970 4.847 0.123 RESID 7 (T): C 176.910 176.910 177.015 -0.105 RESID 7 (T): CA 60.470 60.470 61.145 -0.675 RESID 7 (T): CB 70.630 70.630 70.572 0.058 RESID 7 (T): H 8.730 8.730 8.959 -0.229 RESID 8 (L): N 121.330 121.330 122.304 -0.974 RESID 8 (L): HA 4.310 4.310 4.205 0.105 RESID 8 (L): C 178.800 178.800 178.411 0.389 RESID 8 (L): CA 57.580 57.580 57.685 -0.105 RESID 8 (L): CB 41.970 41.970 41.339 0.631 RESID 8 (L): H 9.100 9.100 8.875 0.225 RESID 9 (T): N 105.590 105.590 107.433 -1.843 RESID 9 (T): HA 4.428 4.428 4.349 0.079 RESID 9 (T): C 175.520 175.520 175.840 -0.320 RESID 9 (T): CA 61.400 61.400 61.714 -0.314 RESID 9 (T): CB 69.140 69.140 69.751 -0.611 RESID 9 (T): H 7.630 7.630 7.648 -0.018 RESID 10 (G): N 108.890 108.890 110.884 -1.994 RESID 10 (G): C 174.070 174.070 174.018 0.052 RESID 10 (G): CA 45.460 45.460 44.977 0.483 RESID 10 (G): H 7.810 7.810 8.032 -0.222 RESID 11 (K): N 121.600 121.600 121.767 -0.167 RESID 11 (K): HA 4.361 4.361 4.421 -0.060 RESID 11 (K): C 175.940 175.940 175.275 0.665 RESID 11 (K): CA 56.280 56.280 56.542 -0.262 RESID 11 (K): CB 33.200 33.200 33.716 -0.516 RESID 11 (K): H 7.280 7.280 7.731 -0.451 RESID 12 (T): N 120.440 120.440 121.126 -0.686 RESID 12 (T): HA 5.046 5.046 5.356 -0.310 RESID 12 (T): C 174.320 174.320 174.465 -0.145 RESID 12 (T): CA 62.390 62.390 61.397 0.993 RESID 12 (T): CB 69.910 69.910 70.031 -0.121 RESID 12 (T): H 8.650 8.650 8.266 0.384 RESID 13 (I): N 127.110 127.110 122.650 4.460 RESID 13 (I): HA 4.544 4.544 4.775 -0.231 RESID 13 (I): C 175.220 175.220 173.975 1.245 RESID 13 (I): CA 59.980 59.980 59.285 0.695 RESID 13 (I): CB 40.950 40.950 40.287 0.663 RESID 13 (I): H 9.450 9.450 9.247 0.203 RESID 14 (T): N 121.520 121.520 121.587 -0.067 RESID 14 (T): HA 4.964 4.964 5.024 -0.060 RESID 14 (T): C 173.790 173.790 173.606 0.184 RESID 14 (T): CA 61.940 61.940 61.901 0.039 RESID 14 (T): CB 69.650 69.650 69.995 -0.345 RESID 14 (T): H 8.710 8.710 8.365 0.345 RESID 15 (L): N 124.800 124.800 125.761 -0.961 RESID 15 (L): HA 4.780 4.780 4.743 0.037 RESID 15 (L): C 174.670 174.670 175.658 -0.988 RESID 15 (L): CA 52.830 52.830 53.407 -0.577 RESID 15 (L): CB 47.070 47.070 44.832 2.238 RESID 15 (L): H 8.710 8.710 8.158 0.552 RESID 16 (E): N 122.160 122.160 123.282 -1.122 RESID 16 (E): HA 4.917 4.917 5.104 -0.187 RESID 16 (E): C 175.860 175.860 176.131 -0.271 RESID 16 (E): CA 54.820 54.820 55.853 -1.033 RESID 16 (E): CB 29.450 29.450 30.349 -0.899 RESID 16 (E): H 8.140 8.140 8.672 -0.532 RESID 17 (V): N 117.210 117.210 117.807 -0.597 RESID 17 (V): HA 4.714 4.714 4.803 -0.089 RESID 17 (V): C 174.160 174.160 174.670 -0.510 RESID 17 (V): CA 58.430 58.430 59.231 -0.801 RESID 17 (V): CB 36.400 36.400 35.623 0.777 RESID 17 (V): H 8.900 8.900 8.497 0.403 RESID 18 (E): N 118.990 118.990 121.902 -2.912 RESID 18 (E): HA 5.079 5.079 4.810 0.269 RESID 18 (E): C 176.160 176.160 175.620 0.540 RESID 18 (E): CA 52.720 52.720 52.304 0.416 RESID 18 (E): CB 30.310 30.310 30.252 0.058 RESID 18 (E): H 8.640 8.640 8.569 0.071 RESID 19 (P): HA 4.141 4.141 4.455 -0.314 RESID 19 (P): C 175.310 175.310 177.021 -1.711 RESID 19 (P): CA 65.470 65.470 64.580 0.890 RESID 19 (P): CB 31.950 31.950 32.304 -0.354 RESID 20 (S): N 103.400 103.400 111.879 -8.479 RESID 20 (S): HA 4.370 4.370 4.302 0.068 RESID 20 (S): C 174.660 174.660 174.656 0.004 RESID 20 (S): CA 57.400 57.400 58.719 -1.319 RESID 20 (S): CB 63.370 63.370 62.841 0.529 RESID 20 (S): H 7.040 7.040 7.998 -0.958 RESID 21 (D): N 123.480 123.480 125.410 -1.930 RESID 21 (D): HA 4.695 4.695 4.771 -0.076 RESID 21 (D): C 176.360 176.360 176.089 0.271 RESID 21 (D): CA 55.700 55.700 55.066 0.634 RESID 21 (D): CB 40.800 40.800 41.626 -0.826 RESID 21 (D): H 8.030 8.030 7.861 0.169 RESID 22 (T): N 108.800 108.800 113.230 -4.430 RESID 22 (T): HA 4.920 4.920 4.722 0.198 RESID 22 (T): C 176.750 176.750 176.267 0.483 RESID 22 (T): CA 59.690 59.690 60.878 -1.188 RESID 22 (T): CB 71.200 71.200 70.664 0.536 RESID 22 (T): H 7.900 7.900 8.137 -0.237 RESID 23 (I): N 121.190 121.190 122.601 -1.411 RESID 23 (I): HA 3.657 3.657 3.689 -0.032 RESID 23 (I): C 179.040 179.040 177.844 1.196 RESID 23 (I): CA 62.260 62.260 63.255 -0.995 RESID 23 (I): CB 34.350 34.350 36.157 -1.807 RESID 23 (I): H 8.560 8.560 8.798 -0.238 RESID 24 (E): N 120.830 120.830 119.472 1.358 RESID 24 (E): HA 3.917 3.917 3.947 -0.030 RESID 24 (E): C 178.640 178.640 178.639 0.001 RESID 24 (E): CA 60.220 60.220 59.269 0.951 RESID 24 (E): CB 28.280 28.280 28.749 -0.469 RESID 24 (E): H 9.760 9.760 8.158 1.602 RESID 25 (N): N 120.570 120.570 118.786 1.784 RESID 25 (N): HA 4.525 4.525 4.475 0.050 RESID 25 (N): C 178.380 178.380 177.739 0.641 RESID 25 (N): CA 56.060 56.060 56.027 0.033 RESID 25 (N): CB 38.450 38.450 38.938 -0.487 RESID 25 (N): H 7.920 7.920 7.694 0.226 RESID 26 (V): N 121.710 121.710 120.711 0.999 RESID 26 (V): HA 3.397 3.397 3.599 -0.202 RESID 26 (V): C 177.950 177.950 177.623 0.327 RESID 26 (V): CA 67.660 67.660 66.597 1.064 RESID 26 (V): CB 30.840 30.840 31.667 -0.827 RESID 26 (V): H 8.070 8.070 8.090 -0.020 RESID 27 (K): N 118.860 118.860 120.066 -1.206 RESID 27 (K): HA 4.580 4.580 4.294 0.286 RESID 27 (K): C 180.550 180.550 179.074 1.476 RESID 27 (K): CA 59.250 59.250 59.508 -0.258 RESID 27 (K): CB 33.730 33.730 32.219 1.511 RESID 27 (K): H 8.560 8.560 8.251 0.309 RESID 28 (A): N 123.440 123.440 122.360 1.080 RESID 28 (A): HA 4.160 4.160 4.069 0.091 RESID 28 (A): C 180.300 180.300 178.999 1.301 RESID 28 (A): CA 55.370 55.370 55.092 0.278 RESID 28 (A): CB 17.710 17.710 18.242 -0.532 RESID 28 (A): H 8.060 8.060 8.260 -0.200 RESID 29 (K): N 119.940 119.940 119.797 0.143 RESID 29 (K): HA 4.207 4.207 4.025 0.182 RESID 29 (K): C 180.320 180.320 179.008 1.312 RESID 29 (K): CA 59.650 59.650 59.477 0.173 RESID 29 (K): CB 33.290 33.290 32.328 0.962 RESID 29 (K): H 7.850 7.850 7.639 0.211 RESID 30 (I): N 121.080 121.080 119.824 1.256 RESID 30 (I): HA 3.507 3.507 3.653 -0.146 RESID 30 (I): C 178.310 178.310 177.401 0.909 RESID 30 (I): CA 66.150 66.150 65.204 0.946 RESID 30 (I): CB 36.800 36.800 37.796 -0.996 RESID 30 (I): H 8.280 8.280 8.391 -0.111 RESID 31 (Q): N 123.490 123.490 121.220 2.270 RESID 31 (Q): HA 3.829 3.829 3.934 -0.105 RESID 31 (Q): C 178.890 178.890 178.358 0.532 RESID 31 (Q): CA 60.000 60.000 59.133 0.868 RESID 31 (Q): CB 27.720 27.720 28.534 -0.814 RESID 31 (Q): H 8.580 8.580 8.083 0.497 RESID 32 (D): N 119.360 119.360 118.359 1.001 RESID 32 (D): HA 4.354 4.354 4.493 -0.139 RESID 32 (D): C 177.250 177.250 177.363 -0.113 RESID 32 (D): CA 57.190 57.190 56.282 0.908 RESID 32 (D): CB 40.580 40.580 40.397 0.183 RESID 32 (D): H 8.010 8.010 8.156 -0.146 RESID 33 (K): N 115.130 115.130 118.454 -3.324 RESID 33 (K): HA 4.337 4.337 4.469 -0.132 RESID 33 (K): C 177.870 177.870 177.663 0.207 RESID 33 (K): CA 58.050 58.050 57.220 0.830 RESID 33 (K): CB 34.170 34.170 34.296 -0.126 RESID 33 (K): H 7.430 7.430 7.660 -0.230 RESID 34 (E): N 113.870 113.870 114.767 -0.897 RESID 34 (E): HA 4.625 4.625 4.520 0.105 RESID 34 (E): C 177.840 177.840 177.320 0.520 RESID 34 (E): CA 55.170 55.170 55.807 -0.637 RESID 34 (E): CB 32.660 32.660 31.704 0.956 RESID 34 (E): H 8.740 8.740 8.116 0.624 RESID 35 (G): N 108.650 108.650 109.480 -0.830 RESID 35 (G): C 173.960 173.960 174.220 -0.260 RESID 35 (G): CA 46.080 46.080 46.108 -0.027 RESID 35 (G): H 8.530 8.530 8.056 0.474 RESID 36 (I): N 119.880 119.880 122.168 -2.288 RESID 36 (I): HA 4.445 4.445 4.343 0.102 RESID 36 (I): C 173.590 173.590 174.302 -0.712 RESID 36 (I): CA 57.750 57.750 57.956 -0.206 RESID 36 (I): CB 40.580 40.580 38.328 2.252 RESID 36 (I): H 6.150 6.150 7.672 -1.522 RESID 37 (P): HA 4.634 4.634 5.006 -0.372 RESID 37 (P): C 176.940 176.940 176.138 0.802 RESID 37 (P): CA 61.660 61.660 61.180 0.480 RESID 37 (P): CB 31.850 31.850 31.191 0.659 RESID 38 (P): HA 4.117 4.117 4.225 -0.108 RESID 38 (P): C 178.320 178.320 178.280 0.040 RESID 38 (P): CA 66.260 66.260 65.602 0.658 RESID 38 (P): CB 32.890 32.890 31.802 1.088 RESID 39 (D): N 113.380 113.380 117.164 -3.784 RESID 39 (D): HA 4.430 4.430 4.374 0.056 RESID 39 (D): C 177.090 177.090 177.509 -0.419 RESID 39 (D): CA 55.640 55.640 57.030 -1.390 RESID 39 (D): CB 39.540 39.540 40.429 -0.889 RESID 39 (D): H 8.550 8.550 8.758 -0.208 RESID 40 (Q): N 116.780 116.780 116.889 -0.109 RESID 40 (Q): HA 4.464 4.464 4.247 0.217 RESID 40 (Q): C 175.380 175.380 175.651 -0.271 RESID 40 (Q): CA 55.640 55.640 56.325 -0.685 RESID 40 (Q): CB 30.140 30.140 29.324 0.816 RESID 40 (Q): H 7.820 7.820 7.828 -0.008 RESID 41 (Q): N 117.720 117.720 119.149 -1.429 RESID 41 (Q): HA 4.244 4.244 4.420 -0.176 RESID 41 (Q): C 176.300 176.300 175.584 0.716 RESID 41 (Q): CA 56.470 56.470 55.991 0.479 RESID 41 (Q): CB 31.650 31.650 29.490 2.160 RESID 41 (Q): H 7.480 7.480 7.162 0.318 RESID 42 (R): N 122.680 122.680 127.231 -4.551 RESID 42 (R): HA 4.500 4.500 4.599 -0.099 RESID 42 (R): C 174.050 174.050 173.934 0.116 RESID 42 (R): CA 55.050 55.050 54.739 0.311 RESID 42 (R): CB 31.750 31.750 32.260 -0.510 RESID 42 (R): H 8.530 8.530 9.082 -0.552 RESID 43 (L): N 124.040 124.040 127.888 -3.848 RESID 43 (L): C 175.290 175.290 175.304 -0.014 RESID 43 (L): CA 52.980 52.980 53.692 -0.712 RESID 43 (L): CB 45.790 45.790 43.297 2.493 RESID 43 (L): H 8.820 8.820 8.785 0.035 RESID 44 (I): N 121.920 121.920 123.464 -1.544 RESID 44 (I): HA 4.992 4.992 5.162 -0.170 RESID 44 (I): C 176.060 176.060 174.450 1.610 RESID 44 (I): CA 58.980 58.980 60.080 -1.100 RESID 44 (I): CB 41.420 41.420 41.031 0.389 RESID 44 (I): H 9.030 9.030 9.197 -0.167 RESID 45 (F): N 125.390 125.390 127.950 -2.560 RESID 45 (F): HA 5.045 5.045 5.083 -0.038 RESID 45 (F): C 174.470 174.470 174.460 0.010 RESID 45 (F): CA 57.020 57.020 56.063 0.957 RESID 45 (F): CB 43.760 43.760 43.314 0.446 RESID 45 (F): H 8.830 8.830 8.879 -0.049 RESID 46 (A): N 132.200 132.200 129.309 2.891 RESID 46 (A): HA 3.690 3.690 3.659 0.031 RESID 46 (A): C 177.290 177.290 177.876 -0.586 RESID 46 (A): CA 52.540 52.540 52.416 0.124 RESID 46 (A): CB 16.570 16.570 16.328 0.242 RESID 46 (A): H 8.810 8.810 8.758 0.052 RESID 47 (G): N 102.340 102.340 104.414 -2.074 RESID 47 (G): C 173.810 173.810 174.251 -0.441 RESID 47 (G): CA 45.350 45.350 44.924 0.426 RESID 47 (G): H 8.130 8.130 8.472 -0.342 RESID 48 (K): N 121.570 121.570 121.532 0.038 RESID 48 (K): HA 4.622 4.622 4.618 0.004 RESID 48 (K): C 174.700 174.700 175.424 -0.724 RESID 48 (K): CA 54.550 54.550 55.005 -0.455 RESID 48 (K): CB 34.530 34.530 34.440 0.090 RESID 48 (K): H 7.980 7.980 8.067 -0.087 RESID 49 (Q): N 122.410 122.410 123.134 -0.724 RESID 49 (Q): HA 4.560 4.560 4.420 0.140 RESID 49 (Q): C 175.670 175.670 175.668 0.002 RESID 49 (Q): CA 55.740 55.740 56.042 -0.302 RESID 49 (Q): CB 29.000 29.000 29.261 -0.261 RESID 49 (Q): H 8.600 8.600 8.548 0.052 RESID 50 (L): N 125.520 125.520 126.817 -1.297 RESID 50 (L): HA 4.090 4.090 4.031 0.059 RESID 50 (L): C 176.660 176.660 176.219 0.441 RESID 50 (L): CA 54.240 54.240 54.313 -0.073 RESID 50 (L): CB 41.570 41.570 41.744 -0.174 RESID 50 (L): H 8.530 8.530 8.680 -0.150 RESID 51 (E): N 122.940 122.940 123.458 -0.518 RESID 51 (E): HA 4.488 4.488 4.573 -0.085 RESID 51 (E): C 175.870 175.870 176.688 -0.818 RESID 51 (E): CA 55.960 55.960 54.938 1.022 RESID 51 (E): CB 31.570 31.570 31.983 -0.413 RESID 51 (E): H 8.400 8.400 7.926 0.474 RESID 52 (D): N 120.030 120.030 123.390 -3.360 RESID 52 (D): HA 4.359 4.359 4.441 -0.082 RESID 52 (D): C 177.330 177.330 177.680 -0.350 RESID 52 (D): CA 56.960 56.960 58.105 -1.145 RESID 52 (D): CB 40.850 40.850 41.065 -0.214 RESID 52 (D): H 8.160 8.160 8.871 -0.711 RESID 53 (G): N 106.660 106.660 105.786 0.874 RESID 53 (G): C 174.870 174.870 174.001 0.869 RESID 53 (G): CA 45.170 45.170 44.642 0.528 RESID 53 (G): H 9.390 9.390 8.400 0.990 RESID 54 (R): N 119.050 119.050 120.269 -1.219 RESID 54 (R): HA 4.695 4.695 4.665 0.030 RESID 54 (R): C 175.350 175.350 175.213 0.137 RESID 54 (R): CA 54.390 54.390 54.074 0.316 RESID 54 (R): CB 32.650 32.650 32.734 -0.084 RESID 54 (R): H 7.460 7.460 7.499 -0.039 RESID 55 (T): N 108.400 108.400 111.551 -3.151 RESID 55 (T): HA 5.240 5.240 5.158 0.082 RESID 55 (T): C 176.560 176.560 176.340 0.220 RESID 55 (T): CA 59.690 59.690 59.605 0.085 RESID 55 (T): CB 72.260 72.260 71.115 1.145 RESID 55 (T): H 8.730 8.730 8.838 -0.108 RESID 56 (L): N 117.920 117.920 120.388 -2.468 RESID 56 (L): HA 4.060 4.060 3.984 0.076 RESID 56 (L): C 180.810 180.810 178.929 1.881 RESID 56 (L): CA 58.710 58.710 58.133 0.577 RESID 56 (L): CB 40.370 40.370 41.292 -0.923 RESID 56 (L): H 8.140 8.140 8.420 -0.280 RESID 57 (S): N 113.330 113.330 114.511 -1.181 RESID 57 (S): HA 4.370 4.370 4.115 0.255 RESID 57 (S): C 178.310 178.310 176.881 1.429 RESID 57 (S): CA 61.080 61.080 61.673 -0.593 RESID 57 (S): CB 62.530 62.530 62.667 -0.137 RESID 57 (S): H 8.470 8.470 8.523 -0.053 RESID 58 (D): N 124.190 124.190 121.239 2.951 RESID 58 (D): HA 4.296 4.296 4.395 -0.099 RESID 58 (D): C 177.400 177.400 176.970 0.430 RESID 58 (D): CA 57.180 57.180 56.343 0.837 RESID 58 (D): CB 40.100 40.100 40.571 -0.471 RESID 58 (D): H 7.930 7.930 7.779 0.151 RESID 59 (Y): N 115.510 115.510 115.807 -0.297 RESID 59 (Y): HA 4.670 4.670 4.635 0.035 RESID 59 (Y): C 174.700 174.700 175.035 -0.335 RESID 59 (Y): CA 58.250 58.250 57.106 1.144 RESID 59 (Y): CB 40.070 40.070 37.815 2.255 RESID 59 (Y): H 7.250 7.250 7.187 0.063 RESID 60 (N): N 115.900 115.900 115.227 0.673 RESID 60 (N): HA 4.355 4.355 4.398 -0.043 RESID 60 (N): C 174.340 174.340 174.533 -0.193 RESID 60 (N): CA 54.120 54.120 54.727 -0.607 RESID 60 (N): CB 37.410 37.410 37.070 0.340 RESID 60 (N): H 8.150 8.150 7.674 0.476 RESID 61 (I): N 118.600 118.600 119.853 -1.253 RESID 61 (I): HA 3.393 3.393 3.626 -0.233 RESID 61 (I): C 174.610 174.610 175.380 -0.770 RESID 61 (I): CA 62.420 62.420 62.190 0.230 RESID 61 (I): CB 36.740 36.740 37.287 -0.547 RESID 61 (I): H 7.250 7.250 8.061 -0.811 RESID 62 (Q): N 124.740 124.740 125.919 -1.179 RESID 62 (Q): HA 4.506 4.506 4.792 -0.286 RESID 62 (Q): C 175.970 175.970 175.699 0.271 RESID 62 (Q): CA 53.660 53.660 53.411 0.249 RESID 62 (Q): CB 31.650 31.650 31.867 -0.217 RESID 62 (Q): H 7.610 7.610 8.165 -0.555 RESID 63 (K): N 120.300 120.300 121.561 -1.261 RESID 63 (K): HA 4.001 4.001 4.118 -0.117 RESID 63 (K): C 175.810 175.810 176.889 -1.079 RESID 63 (K): CA 57.790 57.790 57.673 0.117 RESID 63 (K): CB 32.650 32.650 31.947 0.703 RESID 63 (K): H 8.490 8.490 8.565 -0.075 RESID 64 (E): N 113.950 113.950 120.342 -6.392 RESID 64 (E): HA 3.465 3.465 3.759 -0.294 RESID 64 (E): C 175.250 175.250 176.156 -0.906 RESID 64 (E): CA 57.890 57.890 57.709 0.180 RESID 64 (E): CB 25.900 25.900 28.514 -2.614 RESID 64 (E): H 9.280 9.280 9.060 0.220 RESID 65 (S): N 114.730 114.730 115.658 -0.928 RESID 65 (S): HA 4.640 4.640 4.513 0.127 RESID 65 (S): C 172.160 172.160 173.827 -1.667 RESID 65 (S): CA 60.890 60.890 60.674 0.216 RESID 65 (S): CB 64.910 64.910 64.279 0.631 RESID 65 (S): H 7.670 7.670 7.641 0.029 RESID 66 (T): N 117.110 117.110 119.144 -2.034 RESID 66 (T): HA 5.270 5.270 5.331 -0.061 RESID 66 (T): C 173.950 173.950 173.897 0.053 RESID 66 (T): CA 62.340 62.340 61.986 0.353 RESID 66 (T): CB 70.080 70.080 70.817 -0.737 RESID 66 (T): H 8.730 8.730 8.547 0.183 RESID 67 (L): N 127.110 127.110 126.287 0.823 RESID 67 (L): HA 5.060 5.060 5.057 0.003 RESID 67 (L): C 175.770 175.770 174.962 0.808 RESID 67 (L): CA 53.900 53.900 54.115 -0.215 RESID 67 (L): CB 44.260 44.260 45.132 -0.872 RESID 67 (L): H 9.410 9.410 9.364 0.046 RESID 68 (H): N 118.380 118.380 122.414 -4.034 RESID 68 (H): HA 5.240 5.240 5.361 -0.121 RESID 68 (H): C 173.150 173.150 173.572 -0.422 RESID 68 (H): CA 55.000 55.000 54.167 0.833 RESID 68 (H): CB 30.530 30.530 32.314 -1.784 RESID 68 (H): H 9.230 9.230 9.299 -0.069 RESID 69 (L): N 124.460 124.460 129.644 -5.184 RESID 69 (L): HA 5.190 5.190 5.010 0.180 RESID 69 (L): C 175.270 175.270 173.947 1.323 RESID 69 (L): CA 53.890 53.890 53.909 -0.019 RESID 69 (L): CB 44.380 44.380 44.285 0.095 RESID 69 (L): H 8.340 8.340 8.938 -0.598 RESID 70 (V): N 126.940 126.940 125.995 0.945 RESID 70 (V): HA 4.350 4.350 4.276 0.074 RESID 70 (V): C 174.000 174.000 174.059 -0.059 RESID 70 (V): CA 60.800 60.800 59.952 0.848 RESID 70 (V): CB 34.910 34.910 36.100 -1.190 RESID 70 (V): H 9.200 9.200 8.981 0.219 RESID 71 (L): N 123.130 123.130 124.701 -1.571 RESID 71 (L): HA 5.060 5.060 5.013 0.047 RESID 71 (L): C 177.830 177.830 178.069 -0.239 RESID 71 (L): CA 53.940 53.940 53.605 0.335 RESID 71 (L): CB 42.850 42.850 42.382 0.468 RESID 71 (L): H 8.120 8.120 8.576 -0.456 RESID 72 (R): N 123.490 123.490 125.545 -2.055 RESID 72 (R): HA 4.301 4.301 4.353 -0.052 RESID 72 (R): C 175.350 175.350 176.460 -1.110 RESID 72 (R): CA 55.610 55.610 55.738 -0.128 RESID 72 (R): CB 31.350 31.350 28.030 3.320 RESID 72 (R): H 8.580 8.580 8.975 -0.395 N HA C CA CB H RESID 3 (I): -0.413 -0.316 -1.408 0.482 0.234 0.407 RESID 4 (F): -0.985 0.381 0.392 -0.763 -0.336 -0.242 RESID 5 (V): -2.256 -0.187 0.083 -0.609 0.485 -0.176 RESID 6 (K): -1.744 0.116 0.436 -0.164 -0.524 -0.516 RESID 7 (T): -2.300 0.123 -0.105 -0.675 0.058 -0.229 RESID 8 (L): -0.974 0.105 0.389 -0.105 0.631 0.225 RESID 9 (T): -1.843 0.079 -0.320 -0.314 -0.611 -0.018 RESID 10 (G): -1.994 ----- 0.052 0.483 ----- -0.222 RESID 11 (K): -0.167 -0.060 0.665 -0.262 -0.516 -0.451 RESID 12 (T): -0.686 -0.310 -0.145 0.993 -0.121 0.384 RESID 13 (I): 4.460 -0.231 1.245 0.695 0.663 0.203 RESID 14 (T): -0.067 -0.060 0.184 0.039 -0.345 0.345 RESID 15 (L): -0.961 0.037 -0.988 -0.577 2.238 0.552 RESID 16 (E): -1.122 -0.187 -0.271 -1.033 -0.899 -0.532 RESID 17 (V): -0.597 -0.089 -0.510 -0.801 0.777 0.403 RESID 18 (E): -2.912 0.269 0.540 0.416 0.058 0.071 RESID 19 (P): ----- -0.314 -1.711 0.890 -0.354 ----- RESID 20 (S): -8.479 0.068 0.004 -1.319 0.529 -0.958 RESID 21 (D): -1.930 -0.076 0.271 0.634 -0.826 0.169 RESID 22 (T): -4.430 0.198 0.483 -1.188 0.536 -0.237 RESID 23 (I): -1.411 -0.032 1.196 -0.995 -1.807 -0.238 RESID 24 (E): 1.358 -0.030 0.001 0.951 -0.469 1.602 RESID 25 (N): 1.784 0.050 0.641 0.033 -0.487 0.226 RESID 26 (V): 0.999 -0.202 0.327 1.064 -0.827 -0.020 RESID 27 (K): -1.206 0.286 1.476 -0.258 1.511 0.309 RESID 28 (A): 1.080 0.091 1.301 0.278 -0.532 -0.200 RESID 29 (K): 0.143 0.182 1.312 0.173 0.962 0.211 RESID 30 (I): 1.256 -0.146 0.909 0.946 -0.996 -0.111 RESID 31 (Q): 2.270 -0.105 0.532 0.868 -0.814 0.497 RESID 32 (D): 1.001 -0.139 -0.113 0.908 0.183 -0.146 RESID 33 (K): -3.324 -0.132 0.207 0.830 -0.126 -0.230 RESID 34 (E): -0.897 0.105 0.520 -0.637 0.956 0.624 RESID 35 (G): -0.830 ----- -0.260 -0.027 ----- 0.474 RESID 36 (I): -2.288 0.102 -0.712 -0.206 2.252 -1.522 RESID 37 (P): ----- -0.372 0.802 0.480 0.659 ----- RESID 38 (P): ----- -0.108 0.040 0.658 1.088 ----- RESID 39 (D): -3.784 0.056 -0.419 -1.390 -0.889 -0.208 RESID 40 (Q): -0.109 0.217 -0.271 -0.685 0.816 -0.008 RESID 41 (Q): -1.429 -0.176 0.716 0.479 2.160 0.318 RESID 42 (R): -4.551 -0.099 0.116 0.311 -0.510 -0.552 RESID 43 (L): -3.848 ----- -0.014 -0.712 2.493 0.035 RESID 44 (I): -1.544 -0.170 1.610 -1.100 0.389 -0.167 RESID 45 (F): -2.560 -0.038 0.010 0.957 0.446 -0.049 RESID 46 (A): 2.891 0.031 -0.586 0.124 0.242 0.052 RESID 47 (G): -2.074 ----- -0.441 0.426 ----- -0.342 RESID 48 (K): 0.038 0.004 -0.724 -0.455 0.090 -0.087 RESID 49 (Q): -0.724 0.140 0.002 -0.302 -0.261 0.052 RESID 50 (L): -1.297 0.059 0.441 -0.073 -0.174 -0.150 RESID 51 (E): -0.518 -0.085 -0.818 1.022 -0.413 0.474 RESID 52 (D): -3.360 -0.082 -0.350 -1.145 -0.214 -0.711 RESID 53 (G): 0.874 ----- 0.869 0.528 ----- 0.990 RESID 54 (R): -1.219 0.030 0.137 0.316 -0.084 -0.039 RESID 55 (T): -3.151 0.082 0.220 0.085 1.145 -0.108 RESID 56 (L): -2.468 0.076 1.881 0.577 -0.923 -0.280 RESID 57 (S): -1.181 0.255 1.429 -0.593 -0.137 -0.053 RESID 58 (D): 2.951 -0.099 0.430 0.837 -0.471 0.151 RESID 59 (Y): -0.297 0.035 -0.335 1.144 2.255 0.063 RESID 60 (N): 0.673 -0.043 -0.193 -0.607 0.340 0.476 RESID 61 (I): -1.253 -0.233 -0.770 0.230 -0.547 -0.811 RESID 62 (Q): -1.179 -0.286 0.271 0.249 -0.217 -0.555 RESID 63 (K): -1.261 -0.117 -1.079 0.117 0.703 -0.075 RESID 64 (E): -6.392 -0.294 -0.906 0.180 -2.614 0.220 RESID 65 (S): -0.928 0.127 -1.667 0.216 0.631 0.029 RESID 66 (T): -2.034 -0.061 0.053 0.353 -0.737 0.183 RESID 67 (L): 0.823 0.003 0.808 -0.215 -0.872 0.046 RESID 68 (H): -4.034 -0.121 -0.422 0.833 -1.784 -0.069 RESID 69 (L): -5.184 0.180 1.323 -0.019 0.095 -0.598 RESID 70 (V): 0.945 0.074 -0.059 0.848 -1.190 0.219 RESID 71 (L): -1.571 0.047 -0.239 0.335 0.468 -0.456 RESID 72 (R): -2.055 -0.052 -1.110 -0.128 3.320 -0.395 DATA CS_STAT_INFO N RMS: 2.462 ppm Count: 68 Average Difference: 1.138 +/- 2.199 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 74 Average Difference: -0.010 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 0.762 ppm Count: 71 Average Difference: -0.100 +/- 0.760 ppm DATA CS_STAT_INFO CA RMS: 0.669 ppm Count: 71 Average Difference: -0.076 +/- 0.670 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 67 Average Difference: -0.120 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 68 Average Difference: 0.018 +/- 0.455 ppm ############################################################################ For conformer 291: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.363 2.857 RESID 2 (Q): HA 5.249 5.249 5.250 -0.001 RESID 2 (Q): C 175.920 175.920 176.053 -0.133 RESID 2 (Q): CA 55.080 55.080 54.658 0.422 RESID 2 (Q): CB 30.760 30.760 28.995 1.765 RESID 2 (Q): H 8.900 8.900 8.405 0.495 RESID 3 (I): N 115.340 115.340 116.842 -1.502 RESID 3 (I): HA 4.213 4.213 4.230 -0.017 RESID 3 (I): C 172.450 172.450 173.303 -0.853 RESID 3 (I): CA 59.570 59.570 59.731 -0.161 RESID 3 (I): CB 42.210 42.210 42.150 0.060 RESID 3 (I): H 8.320 8.320 8.315 0.005 RESID 4 (F): N 118.110 118.110 120.731 -2.621 RESID 4 (F): HA 5.630 5.630 5.406 0.224 RESID 4 (F): C 175.320 175.320 174.979 0.341 RESID 4 (F): CA 55.210 55.210 56.126 -0.916 RESID 4 (F): CB 41.480 41.480 41.638 -0.158 RESID 4 (F): H 8.610 8.610 8.845 -0.235 RESID 5 (V): N 121.000 121.000 122.263 -1.263 RESID 5 (V): HA 4.725 4.725 4.871 -0.146 RESID 5 (V): C 174.870 174.870 174.283 0.587 RESID 5 (V): CA 60.620 60.620 60.573 0.047 RESID 5 (V): CB 34.230 34.230 34.836 -0.606 RESID 5 (V): H 9.300 9.300 9.133 0.167 RESID 6 (K): N 127.520 127.520 129.574 -2.054 RESID 6 (K): HA 5.367 5.367 5.218 0.149 RESID 6 (K): C 177.140 177.140 176.791 0.349 RESID 6 (K): CA 54.520 54.520 54.660 -0.140 RESID 6 (K): CB 35.050 35.050 35.888 -0.838 RESID 6 (K): H 8.820 8.820 9.320 -0.500 RESID 7 (T): N 115.400 115.400 117.923 -2.523 RESID 7 (T): HA 4.970 4.970 4.859 0.111 RESID 7 (T): C 176.910 176.910 175.886 1.024 RESID 7 (T): CA 60.470 60.470 61.718 -1.248 RESID 7 (T): CB 70.630 70.630 70.023 0.606 RESID 7 (T): H 8.730 8.730 8.978 -0.248 RESID 8 (L): N 121.330 121.330 119.986 1.344 RESID 8 (L): HA 4.310 4.310 4.845 -0.535 RESID 8 (L): C 178.800 178.800 177.086 1.714 RESID 8 (L): CA 57.580 57.580 55.198 2.382 RESID 8 (L): CB 41.970 41.970 42.833 -0.863 RESID 8 (L): H 9.100 9.100 8.727 0.373 RESID 9 (T): N 105.590 105.590 111.431 -5.841 RESID 9 (T): HA 4.428 4.428 4.402 0.026 RESID 9 (T): C 175.520 175.520 175.684 -0.164 RESID 9 (T): CA 61.400 61.400 61.582 -0.182 RESID 9 (T): CB 69.140 69.140 69.555 -0.415 RESID 9 (T): H 7.630 7.630 7.825 -0.195 RESID 10 (G): N 108.890 108.890 110.449 -1.559 RESID 10 (G): C 174.070 174.070 173.581 0.489 RESID 10 (G): CA 45.460 45.460 44.782 0.678 RESID 10 (G): H 7.810 7.810 8.399 -0.589 RESID 11 (K): N 121.600 121.600 121.772 -0.172 RESID 11 (K): HA 4.361 4.361 4.669 -0.308 RESID 11 (K): C 175.940 175.940 174.955 0.985 RESID 11 (K): CA 56.280 56.280 55.318 0.962 RESID 11 (K): CB 33.200 33.200 34.387 -1.187 RESID 11 (K): H 7.280 7.280 7.720 -0.440 RESID 12 (T): N 120.440 120.440 120.275 0.165 RESID 12 (T): HA 5.046 5.046 5.225 -0.179 RESID 12 (T): C 174.320 174.320 174.167 0.153 RESID 12 (T): CA 62.390 62.390 61.813 0.577 RESID 12 (T): CB 69.910 69.910 70.278 -0.368 RESID 12 (T): H 8.650 8.650 8.405 0.245 RESID 13 (I): N 127.110 127.110 126.962 0.148 RESID 13 (I): HA 4.544 4.544 4.527 0.017 RESID 13 (I): C 175.220 175.220 175.080 0.140 RESID 13 (I): CA 59.980 59.980 60.153 -0.173 RESID 13 (I): CB 40.950 40.950 42.464 -1.514 RESID 13 (I): H 9.450 9.450 9.338 0.112 RESID 14 (T): N 121.520 121.520 121.673 -0.153 RESID 14 (T): HA 4.964 4.964 4.999 -0.035 RESID 14 (T): C 173.790 173.790 173.818 -0.028 RESID 14 (T): CA 61.940 61.940 61.703 0.237 RESID 14 (T): CB 69.650 69.650 69.952 -0.302 RESID 14 (T): H 8.710 8.710 8.589 0.121 RESID 15 (L): N 124.800 124.800 126.501 -1.701 RESID 15 (L): HA 4.780 4.780 4.747 0.033 RESID 15 (L): C 174.670 174.670 175.167 -0.497 RESID 15 (L): CA 52.830 52.830 53.638 -0.808 RESID 15 (L): CB 47.070 47.070 45.420 1.650 RESID 15 (L): H 8.710 8.710 8.888 -0.178 RESID 16 (E): N 122.160 122.160 122.427 -0.267 RESID 16 (E): HA 4.917 4.917 5.379 -0.462 RESID 16 (E): C 175.860 175.860 176.027 -0.167 RESID 16 (E): CA 54.820 54.820 54.932 -0.112 RESID 16 (E): CB 29.450 29.450 30.050 -0.600 RESID 16 (E): H 8.140 8.140 8.666 -0.526 RESID 17 (V): N 117.210 117.210 119.532 -2.322 RESID 17 (V): HA 4.714 4.714 5.118 -0.404 RESID 17 (V): C 174.160 174.160 174.276 -0.116 RESID 17 (V): CA 58.430 58.430 58.804 -0.374 RESID 17 (V): CB 36.400 36.400 36.543 -0.143 RESID 17 (V): H 8.900 8.900 8.737 0.163 RESID 18 (E): N 118.990 118.990 118.226 0.764 RESID 18 (E): HA 5.079 5.079 4.865 0.214 RESID 18 (E): C 176.160 176.160 174.480 1.680 RESID 18 (E): CA 52.720 52.720 53.184 -0.464 RESID 18 (E): CB 30.310 30.310 31.045 -0.735 RESID 18 (E): H 8.640 8.640 8.515 0.125 RESID 19 (P): HA 4.141 4.141 4.295 -0.154 RESID 19 (P): C 175.310 175.310 177.890 -2.580 RESID 19 (P): CA 65.470 65.470 65.516 -0.046 RESID 19 (P): CB 31.950 31.950 31.764 0.186 RESID 20 (S): N 103.400 103.400 109.818 -6.418 RESID 20 (S): HA 4.370 4.370 4.244 0.126 RESID 20 (S): C 174.660 174.660 174.626 0.034 RESID 20 (S): CA 57.400 57.400 59.035 -1.635 RESID 20 (S): CB 63.370 63.370 62.639 0.731 RESID 20 (S): H 7.040 7.040 8.341 -1.301 RESID 21 (D): N 123.480 123.480 124.089 -0.609 RESID 21 (D): HA 4.695 4.695 4.827 -0.132 RESID 21 (D): C 176.360 176.360 175.978 0.382 RESID 21 (D): CA 55.700 55.700 54.799 0.901 RESID 21 (D): CB 40.800 40.800 42.136 -1.336 RESID 21 (D): H 8.030 8.030 8.153 -0.123 RESID 22 (T): N 108.800 108.800 112.208 -3.408 RESID 22 (T): HA 4.920 4.920 4.798 0.122 RESID 22 (T): C 176.750 176.750 175.984 0.766 RESID 22 (T): CA 59.690 59.690 61.021 -1.331 RESID 22 (T): CB 71.200 71.200 70.561 0.639 RESID 22 (T): H 7.900 7.900 8.233 -0.333 RESID 23 (I): N 121.190 121.190 120.892 0.298 RESID 23 (I): HA 3.657 3.657 3.871 -0.214 RESID 23 (I): C 179.040 179.040 177.576 1.464 RESID 23 (I): CA 62.260 62.260 61.026 1.234 RESID 23 (I): CB 34.350 34.350 35.953 -1.603 RESID 23 (I): H 8.560 8.560 8.436 0.124 RESID 24 (E): N 120.830 120.830 121.559 -0.729 RESID 24 (E): HA 3.917 3.917 3.857 0.060 RESID 24 (E): C 178.640 178.640 178.299 0.341 RESID 24 (E): CA 60.220 60.220 60.198 0.022 RESID 24 (E): CB 28.280 28.280 29.504 -1.224 RESID 24 (E): H 9.760 9.760 8.541 1.219 RESID 25 (N): N 120.570 120.570 118.064 2.506 RESID 25 (N): HA 4.525 4.525 4.485 0.040 RESID 25 (N): C 178.380 178.380 177.757 0.623 RESID 25 (N): CA 56.060 56.060 56.184 -0.124 RESID 25 (N): CB 38.450 38.450 38.764 -0.314 RESID 25 (N): H 7.920 7.920 7.778 0.142 RESID 26 (V): N 121.710 121.710 121.022 0.688 RESID 26 (V): HA 3.397 3.397 3.506 -0.109 RESID 26 (V): C 177.950 177.950 177.764 0.186 RESID 26 (V): CA 67.660 67.660 67.032 0.628 RESID 26 (V): CB 30.840 30.840 31.666 -0.826 RESID 26 (V): H 8.070 8.070 8.249 -0.179 RESID 27 (K): N 118.860 118.860 119.685 -0.825 RESID 27 (K): HA 4.580 4.580 4.157 0.423 RESID 27 (K): C 180.550 180.550 179.205 1.345 RESID 27 (K): CA 59.250 59.250 59.533 -0.283 RESID 27 (K): CB 33.730 33.730 32.341 1.389 RESID 27 (K): H 8.560 8.560 8.123 0.437 RESID 28 (A): N 123.440 123.440 122.146 1.294 RESID 28 (A): HA 4.160 4.160 4.010 0.150 RESID 28 (A): C 180.300 180.300 179.349 0.951 RESID 28 (A): CA 55.370 55.370 55.266 0.104 RESID 28 (A): CB 17.710 17.710 18.358 -0.648 RESID 28 (A): H 8.060 8.060 8.344 -0.284 RESID 29 (K): N 119.940 119.940 118.632 1.308 RESID 29 (K): HA 4.207 4.207 4.045 0.162 RESID 29 (K): C 180.320 180.320 179.040 1.280 RESID 29 (K): CA 59.650 59.650 59.382 0.269 RESID 29 (K): CB 33.290 33.290 32.421 0.869 RESID 29 (K): H 7.850 7.850 7.935 -0.085 RESID 30 (I): N 121.080 121.080 120.503 0.577 RESID 30 (I): HA 3.507 3.507 3.635 -0.128 RESID 30 (I): C 178.310 178.310 177.298 1.012 RESID 30 (I): CA 66.150 66.150 65.535 0.615 RESID 30 (I): CB 36.800 36.800 37.782 -0.982 RESID 30 (I): H 8.280 8.280 8.142 0.138 RESID 31 (Q): N 123.490 123.490 120.643 2.847 RESID 31 (Q): HA 3.829 3.829 3.875 -0.046 RESID 31 (Q): C 178.890 178.890 178.085 0.805 RESID 31 (Q): CA 60.000 60.000 59.571 0.429 RESID 31 (Q): CB 27.720 27.720 28.415 -0.695 RESID 31 (Q): H 8.580 8.580 7.915 0.665 RESID 32 (D): N 119.360 119.360 119.546 -0.186 RESID 32 (D): HA 4.354 4.354 4.360 -0.006 RESID 32 (D): C 177.250 177.250 178.213 -0.963 RESID 32 (D): CA 57.190 57.190 56.851 0.339 RESID 32 (D): CB 40.580 40.580 40.863 -0.283 RESID 32 (D): H 8.010 8.010 7.983 0.027 RESID 33 (K): N 115.130 115.130 117.413 -2.283 RESID 33 (K): HA 4.337 4.337 4.244 0.093 RESID 33 (K): C 177.870 177.870 178.027 -0.157 RESID 33 (K): CA 58.050 58.050 58.469 -0.419 RESID 33 (K): CB 34.170 34.170 33.336 0.834 RESID 33 (K): H 7.430 7.430 7.705 -0.275 RESID 34 (E): N 113.870 113.870 114.777 -0.907 RESID 34 (E): HA 4.625 4.625 4.552 0.073 RESID 34 (E): C 177.840 177.840 177.168 0.672 RESID 34 (E): CA 55.170 55.170 55.201 -0.031 RESID 34 (E): CB 32.660 32.660 31.727 0.932 RESID 34 (E): H 8.740 8.740 8.247 0.493 RESID 35 (G): N 108.650 108.650 109.543 -0.893 RESID 35 (G): C 173.960 173.960 174.314 -0.354 RESID 35 (G): CA 46.080 46.080 46.104 -0.024 RESID 35 (G): H 8.530 8.530 8.373 0.157 RESID 36 (I): N 119.880 119.880 121.373 -1.493 RESID 36 (I): HA 4.445 4.445 4.284 0.161 RESID 36 (I): C 173.590 173.590 174.370 -0.780 RESID 36 (I): CA 57.750 57.750 57.824 -0.074 RESID 36 (I): CB 40.580 40.580 38.672 1.908 RESID 36 (I): H 6.150 6.150 7.597 -1.447 RESID 37 (P): HA 4.634 4.634 4.800 -0.166 RESID 37 (P): C 176.940 176.940 176.088 0.852 RESID 37 (P): CA 61.660 61.660 61.260 0.400 RESID 37 (P): CB 31.850 31.850 31.400 0.450 RESID 38 (P): HA 4.117 4.117 4.149 -0.032 RESID 38 (P): C 178.320 178.320 177.824 0.496 RESID 38 (P): CA 66.260 66.260 65.729 0.531 RESID 38 (P): CB 32.890 32.890 31.935 0.955 RESID 39 (D): N 113.380 113.380 114.638 -1.258 RESID 39 (D): HA 4.430 4.430 4.457 -0.027 RESID 39 (D): C 177.090 177.090 177.884 -0.794 RESID 39 (D): CA 55.640 55.640 56.392 -0.752 RESID 39 (D): CB 39.540 39.540 40.641 -1.101 RESID 39 (D): H 8.550 8.550 8.336 0.214 RESID 40 (Q): N 116.780 116.780 117.404 -0.624 RESID 40 (Q): HA 4.464 4.464 4.306 0.158 RESID 40 (Q): C 175.380 175.380 176.232 -0.852 RESID 40 (Q): CA 55.640 55.640 56.209 -0.570 RESID 40 (Q): CB 30.140 30.140 29.214 0.926 RESID 40 (Q): H 7.820 7.820 8.193 -0.373 RESID 41 (Q): N 117.720 117.720 118.937 -1.217 RESID 41 (Q): HA 4.244 4.244 4.461 -0.217 RESID 41 (Q): C 176.300 176.300 175.505 0.795 RESID 41 (Q): CA 56.470 56.470 55.953 0.517 RESID 41 (Q): CB 31.650 31.650 29.478 2.172 RESID 41 (Q): H 7.480 7.480 7.238 0.242 RESID 42 (R): N 122.680 122.680 126.860 -4.180 RESID 42 (R): HA 4.500 4.500 4.616 -0.116 RESID 42 (R): C 174.050 174.050 173.840 0.210 RESID 42 (R): CA 55.050 55.050 54.922 0.128 RESID 42 (R): CB 31.750 31.750 32.545 -0.795 RESID 42 (R): H 8.530 8.530 8.566 -0.036 RESID 43 (L): N 124.040 124.040 127.493 -3.453 RESID 43 (L): C 175.290 175.290 175.861 -0.571 RESID 43 (L): CA 52.980 52.980 53.637 -0.657 RESID 43 (L): CB 45.790 45.790 44.179 1.611 RESID 43 (L): H 8.820 8.820 8.679 0.141 RESID 44 (I): N 121.920 121.920 121.259 0.661 RESID 44 (I): HA 4.992 4.992 4.743 0.249 RESID 44 (I): C 176.060 176.060 174.042 2.018 RESID 44 (I): CA 58.980 58.980 60.237 -1.258 RESID 44 (I): CB 41.420 41.420 42.444 -1.024 RESID 44 (I): H 9.030 9.030 8.879 0.151 RESID 45 (F): N 125.390 125.390 125.355 0.035 RESID 45 (F): HA 5.045 5.045 5.027 0.018 RESID 45 (F): C 174.470 174.470 174.676 -0.206 RESID 45 (F): CA 57.020 57.020 56.425 0.596 RESID 45 (F): CB 43.760 43.760 42.175 1.585 RESID 45 (F): H 8.830 8.830 8.870 -0.040 RESID 46 (A): N 132.200 132.200 130.591 1.609 RESID 46 (A): HA 3.690 3.690 3.717 -0.027 RESID 46 (A): C 177.290 177.290 177.324 -0.034 RESID 46 (A): CA 52.540 52.540 52.839 -0.299 RESID 46 (A): CB 16.570 16.570 16.605 -0.035 RESID 46 (A): H 8.810 8.810 9.278 -0.468 RESID 47 (G): N 102.340 102.340 103.757 -1.417 RESID 47 (G): C 173.810 173.810 174.248 -0.438 RESID 47 (G): CA 45.350 45.350 45.258 0.092 RESID 47 (G): H 8.130 8.130 8.536 -0.406 RESID 48 (K): N 121.570 121.570 121.226 0.344 RESID 48 (K): HA 4.622 4.622 4.624 -0.002 RESID 48 (K): C 174.700 174.700 175.301 -0.601 RESID 48 (K): CA 54.550 54.550 55.140 -0.590 RESID 48 (K): CB 34.530 34.530 34.475 0.055 RESID 48 (K): H 7.980 7.980 7.828 0.152 RESID 49 (Q): N 122.410 122.410 124.880 -2.470 RESID 49 (Q): HA 4.560 4.560 4.390 0.170 RESID 49 (Q): C 175.670 175.670 175.364 0.306 RESID 49 (Q): CA 55.740 55.740 55.305 0.435 RESID 49 (Q): CB 29.000 29.000 29.661 -0.661 RESID 49 (Q): H 8.600 8.600 8.465 0.135 RESID 50 (L): N 125.520 125.520 123.931 1.589 RESID 50 (L): HA 4.090 4.090 4.491 -0.401 RESID 50 (L): C 176.660 176.660 177.107 -0.447 RESID 50 (L): CA 54.240 54.240 52.867 1.373 RESID 50 (L): CB 41.570 41.570 42.008 -0.438 RESID 50 (L): H 8.530 8.530 8.393 0.137 RESID 51 (E): N 122.940 122.940 123.446 -0.506 RESID 51 (E): HA 4.488 4.488 4.376 0.112 RESID 51 (E): C 175.870 175.870 177.023 -1.153 RESID 51 (E): CA 55.960 55.960 56.181 -0.222 RESID 51 (E): CB 31.570 31.570 30.942 0.628 RESID 51 (E): H 8.400 8.400 8.483 -0.083 RESID 52 (D): N 120.030 120.030 127.662 -7.632 RESID 52 (D): HA 4.359 4.359 4.488 -0.129 RESID 52 (D): C 177.330 177.330 177.339 -0.009 RESID 52 (D): CA 56.960 56.960 56.680 0.280 RESID 52 (D): CB 40.850 40.850 41.063 -0.213 RESID 52 (D): H 8.160 8.160 8.801 -0.641 RESID 53 (G): N 106.660 106.660 105.942 0.718 RESID 53 (G): C 174.870 174.870 173.814 1.056 RESID 53 (G): CA 45.170 45.170 44.964 0.206 RESID 53 (G): H 9.390 9.390 8.593 0.797 RESID 54 (R): N 119.050 119.050 120.336 -1.286 RESID 54 (R): HA 4.695 4.695 4.631 0.064 RESID 54 (R): C 175.350 175.350 175.340 0.010 RESID 54 (R): CA 54.390 54.390 54.374 0.016 RESID 54 (R): CB 32.650 32.650 33.479 -0.829 RESID 54 (R): H 7.460 7.460 7.344 0.116 RESID 55 (T): N 108.400 108.400 113.148 -4.748 RESID 55 (T): HA 5.240 5.240 4.787 0.453 RESID 55 (T): C 176.560 176.560 176.195 0.365 RESID 55 (T): CA 59.690 59.690 61.075 -1.385 RESID 55 (T): CB 72.260 72.260 70.257 2.003 RESID 55 (T): H 8.730 8.730 8.922 -0.192 RESID 56 (L): N 117.920 117.920 122.942 -5.022 RESID 56 (L): HA 4.060 4.060 4.058 0.002 RESID 56 (L): C 180.810 180.810 178.772 2.038 RESID 56 (L): CA 58.710 58.710 58.782 -0.073 RESID 56 (L): CB 40.370 40.370 41.210 -0.840 RESID 56 (L): H 8.140 8.140 8.552 -0.412 RESID 57 (S): N 113.330 113.330 115.810 -2.480 RESID 57 (S): HA 4.370 4.370 4.085 0.285 RESID 57 (S): C 178.310 178.310 176.861 1.449 RESID 57 (S): CA 61.080 61.080 62.415 -1.335 RESID 57 (S): CB 62.530 62.530 62.570 -0.040 RESID 57 (S): H 8.470 8.470 8.110 0.360 RESID 58 (D): N 124.190 124.190 121.524 2.666 RESID 58 (D): HA 4.296 4.296 4.307 -0.011 RESID 58 (D): C 177.400 177.400 177.268 0.132 RESID 58 (D): CA 57.180 57.180 56.808 0.372 RESID 58 (D): CB 40.100 40.100 40.416 -0.316 RESID 58 (D): H 7.930 7.930 7.870 0.060 RESID 59 (Y): N 115.510 115.510 115.462 0.048 RESID 59 (Y): HA 4.670 4.670 4.647 0.023 RESID 59 (Y): C 174.700 174.700 175.135 -0.435 RESID 59 (Y): CA 58.250 58.250 57.270 0.980 RESID 59 (Y): CB 40.070 40.070 38.351 1.719 RESID 59 (Y): H 7.250 7.250 7.229 0.021 RESID 60 (N): N 115.900 115.900 117.676 -1.776 RESID 60 (N): HA 4.355 4.355 4.419 -0.064 RESID 60 (N): C 174.340 174.340 174.718 -0.378 RESID 60 (N): CA 54.120 54.120 54.067 0.053 RESID 60 (N): CB 37.410 37.410 37.227 0.183 RESID 60 (N): H 8.150 8.150 8.105 0.045 RESID 61 (I): N 118.600 118.600 120.373 -1.773 RESID 61 (I): HA 3.393 3.393 3.966 -0.573 RESID 61 (I): C 174.610 174.610 175.377 -0.767 RESID 61 (I): CA 62.420 62.420 62.220 0.200 RESID 61 (I): CB 36.740 36.740 37.503 -0.763 RESID 61 (I): H 7.250 7.250 8.160 -0.910 RESID 62 (Q): N 124.740 124.740 125.578 -0.838 RESID 62 (Q): HA 4.506 4.506 4.789 -0.283 RESID 62 (Q): C 175.970 175.970 176.055 -0.085 RESID 62 (Q): CA 53.660 53.660 53.673 -0.013 RESID 62 (Q): CB 31.650 31.650 31.858 -0.208 RESID 62 (Q): H 7.610 7.610 7.920 -0.310 RESID 63 (K): N 120.300 120.300 121.410 -1.110 RESID 63 (K): HA 4.001 4.001 4.035 -0.034 RESID 63 (K): C 175.810 175.810 177.368 -1.558 RESID 63 (K): CA 57.790 57.790 58.337 -0.547 RESID 63 (K): CB 32.650 32.650 32.650 0.000 RESID 63 (K): H 8.490 8.490 8.704 -0.214 RESID 64 (E): N 113.950 113.950 120.818 -6.868 RESID 64 (E): HA 3.465 3.465 3.725 -0.260 RESID 64 (E): C 175.250 175.250 175.981 -0.731 RESID 64 (E): CA 57.890 57.890 57.578 0.312 RESID 64 (E): CB 25.900 25.900 28.310 -2.410 RESID 64 (E): H 9.280 9.280 8.755 0.525 RESID 65 (S): N 114.730 114.730 115.212 -0.482 RESID 65 (S): HA 4.640 4.640 4.416 0.224 RESID 65 (S): C 172.160 172.160 174.103 -1.943 RESID 65 (S): CA 60.890 60.890 60.903 -0.013 RESID 65 (S): CB 64.910 64.910 64.133 0.777 RESID 65 (S): H 7.670 7.670 7.504 0.166 RESID 66 (T): N 117.110 117.110 120.246 -3.136 RESID 66 (T): HA 5.270 5.270 5.271 -0.001 RESID 66 (T): C 173.950 173.950 174.240 -0.290 RESID 66 (T): CA 62.340 62.340 61.925 0.415 RESID 66 (T): CB 70.080 70.080 70.809 -0.729 RESID 66 (T): H 8.730 8.730 8.558 0.172 RESID 67 (L): N 127.110 127.110 127.306 -0.196 RESID 67 (L): HA 5.060 5.060 4.783 0.277 RESID 67 (L): C 175.770 175.770 175.407 0.363 RESID 67 (L): CA 53.900 53.900 54.059 -0.159 RESID 67 (L): CB 44.260 44.260 43.856 0.404 RESID 67 (L): H 9.410 9.410 8.892 0.518 RESID 68 (H): N 118.380 118.380 122.685 -4.305 RESID 68 (H): HA 5.240 5.240 5.339 -0.099 RESID 68 (H): C 173.150 173.150 173.840 -0.690 RESID 68 (H): CA 55.000 55.000 53.906 1.094 RESID 68 (H): CB 30.530 30.530 32.120 -1.590 RESID 68 (H): H 9.230 9.230 9.229 0.001 RESID 69 (L): N 124.460 124.460 128.162 -3.702 RESID 69 (L): HA 5.190 5.190 5.372 -0.182 RESID 69 (L): C 175.270 175.270 174.337 0.933 RESID 69 (L): CA 53.890 53.890 53.034 0.856 RESID 69 (L): CB 44.380 44.380 45.866 -1.486 RESID 69 (L): H 8.340 8.340 9.019 -0.679 RESID 70 (V): N 126.940 126.940 121.318 5.622 RESID 70 (V): HA 4.350 4.350 4.457 -0.107 RESID 70 (V): C 174.000 174.000 173.096 0.904 RESID 70 (V): CA 60.800 60.800 60.152 0.648 RESID 70 (V): CB 34.910 34.910 35.639 -0.729 RESID 70 (V): H 9.200 9.200 9.016 0.184 RESID 71 (L): N 123.130 123.130 124.192 -1.062 RESID 71 (L): HA 5.060 5.060 5.105 -0.045 RESID 71 (L): C 177.830 177.830 177.298 0.532 RESID 71 (L): CA 53.940 53.940 53.702 0.238 RESID 71 (L): CB 42.850 42.850 43.635 -0.785 RESID 71 (L): H 8.120 8.120 8.513 -0.393 RESID 72 (R): N 123.490 123.490 125.863 -2.373 RESID 72 (R): HA 4.301 4.301 4.566 -0.265 RESID 72 (R): C 175.350 175.350 175.462 -0.112 RESID 72 (R): CA 55.610 55.610 54.653 0.957 RESID 72 (R): CB 31.350 31.350 28.963 2.387 RESID 72 (R): H 8.580 8.580 8.750 -0.170 N HA C CA CB H RESID 3 (I): -1.502 -0.017 -0.853 -0.161 0.060 0.005 RESID 4 (F): -2.621 0.224 0.341 -0.916 -0.158 -0.235 RESID 5 (V): -1.263 -0.146 0.587 0.047 -0.606 0.167 RESID 6 (K): -2.054 0.149 0.349 -0.140 -0.838 -0.500 RESID 7 (T): -2.523 0.111 1.024 -1.248 0.606 -0.248 RESID 8 (L): 1.344 -0.535 1.714 2.382 -0.863 0.373 RESID 9 (T): -5.841 0.026 -0.164 -0.182 -0.415 -0.195 RESID 10 (G): -1.559 ----- 0.489 0.678 ----- -0.589 RESID 11 (K): -0.172 -0.308 0.985 0.962 -1.187 -0.440 RESID 12 (T): 0.165 -0.179 0.153 0.577 -0.368 0.245 RESID 13 (I): 0.148 0.017 0.140 -0.173 -1.514 0.112 RESID 14 (T): -0.153 -0.035 -0.028 0.237 -0.302 0.121 RESID 15 (L): -1.701 0.033 -0.497 -0.808 1.650 -0.178 RESID 16 (E): -0.267 -0.462 -0.167 -0.112 -0.600 -0.526 RESID 17 (V): -2.322 -0.404 -0.116 -0.374 -0.143 0.163 RESID 18 (E): 0.764 0.214 1.680 -0.464 -0.735 0.125 RESID 19 (P): ----- -0.154 -2.580 -0.046 0.186 ----- RESID 20 (S): -6.418 0.126 0.034 -1.635 0.731 -1.301 RESID 21 (D): -0.609 -0.132 0.382 0.901 -1.336 -0.123 RESID 22 (T): -3.408 0.122 0.766 -1.331 0.639 -0.333 RESID 23 (I): 0.298 -0.214 1.464 1.234 -1.603 0.124 RESID 24 (E): -0.729 0.060 0.341 0.022 -1.224 1.219 RESID 25 (N): 2.506 0.040 0.623 -0.124 -0.314 0.142 RESID 26 (V): 0.688 -0.109 0.186 0.628 -0.826 -0.179 RESID 27 (K): -0.825 0.423 1.345 -0.283 1.389 0.437 RESID 28 (A): 1.294 0.150 0.951 0.104 -0.648 -0.284 RESID 29 (K): 1.308 0.162 1.280 0.269 0.869 -0.085 RESID 30 (I): 0.577 -0.128 1.012 0.615 -0.982 0.138 RESID 31 (Q): 2.847 -0.046 0.805 0.429 -0.695 0.665 RESID 32 (D): -0.186 -0.006 -0.963 0.339 -0.283 0.027 RESID 33 (K): -2.283 0.093 -0.157 -0.419 0.834 -0.275 RESID 34 (E): -0.907 0.073 0.672 -0.031 0.932 0.493 RESID 35 (G): -0.893 ----- -0.354 -0.024 ----- 0.157 RESID 36 (I): -1.493 0.161 -0.780 -0.074 1.908 -1.447 RESID 37 (P): ----- -0.166 0.852 0.400 0.450 ----- RESID 38 (P): ----- -0.032 0.496 0.531 0.955 ----- RESID 39 (D): -1.258 -0.027 -0.794 -0.752 -1.101 0.214 RESID 40 (Q): -0.624 0.158 -0.852 -0.570 0.926 -0.373 RESID 41 (Q): -1.217 -0.217 0.795 0.517 2.172 0.242 RESID 42 (R): -4.180 -0.116 0.210 0.128 -0.795 -0.036 RESID 43 (L): -3.453 ----- -0.571 -0.657 1.611 0.141 RESID 44 (I): 0.661 0.249 2.018 -1.258 -1.024 0.151 RESID 45 (F): 0.035 0.018 -0.206 0.596 1.585 -0.040 RESID 46 (A): 1.609 -0.027 -0.034 -0.299 -0.035 -0.468 RESID 47 (G): -1.417 ----- -0.438 0.092 ----- -0.406 RESID 48 (K): 0.344 -0.002 -0.601 -0.590 0.055 0.152 RESID 49 (Q): -2.470 0.170 0.306 0.435 -0.661 0.135 RESID 50 (L): 1.589 -0.401 -0.447 1.373 -0.438 0.137 RESID 51 (E): -0.506 0.112 -1.153 -0.222 0.628 -0.083 RESID 52 (D): -7.632 -0.129 -0.009 0.280 -0.213 -0.641 RESID 53 (G): 0.718 ----- 1.056 0.206 ----- 0.797 RESID 54 (R): -1.286 0.064 0.010 0.016 -0.829 0.116 RESID 55 (T): -4.748 0.453 0.365 -1.385 2.003 -0.192 RESID 56 (L): -5.022 0.002 2.038 -0.073 -0.840 -0.412 RESID 57 (S): -2.480 0.285 1.449 -1.335 -0.040 0.360 RESID 58 (D): 2.666 -0.011 0.132 0.372 -0.316 0.060 RESID 59 (Y): 0.048 0.023 -0.435 0.980 1.719 0.021 RESID 60 (N): -1.776 -0.064 -0.378 0.053 0.183 0.045 RESID 61 (I): -1.773 -0.573 -0.767 0.200 -0.763 -0.910 RESID 62 (Q): -0.838 -0.283 -0.085 -0.013 -0.208 -0.310 RESID 63 (K): -1.110 -0.034 -1.558 -0.547 0.000 -0.214 RESID 64 (E): -6.868 -0.260 -0.731 0.312 -2.410 0.525 RESID 65 (S): -0.482 0.224 -1.943 -0.013 0.777 0.166 RESID 66 (T): -3.136 -0.001 -0.290 0.415 -0.729 0.172 RESID 67 (L): -0.196 0.277 0.363 -0.159 0.404 0.518 RESID 68 (H): -4.305 -0.099 -0.690 1.094 -1.590 0.001 RESID 69 (L): -3.702 -0.182 0.933 0.856 -1.486 -0.679 RESID 70 (V): 5.622 -0.107 0.904 0.648 -0.729 0.184 RESID 71 (L): -1.062 -0.045 0.532 0.238 -0.785 -0.393 RESID 72 (R): -2.373 -0.265 -0.112 0.957 2.387 -0.170 DATA CS_STAT_INFO N RMS: 2.611 ppm Count: 68 Average Difference: 1.111 +/- 2.380 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 74 Average Difference: -0.009 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.883 ppm Count: 71 Average Difference: -0.153 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 0.700 ppm Count: 71 Average Difference: -0.058 +/- 0.703 ppm DATA CS_STAT_INFO CB RMS: 1.052 ppm Count: 67 Average Difference: 0.048 +/- 1.058 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 68 Average Difference: 0.043 +/- 0.434 ppm ############################################################################ For conformer 292: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 124.057 -0.837 RESID 2 (Q): HA 5.249 5.249 5.258 -0.009 RESID 2 (Q): C 175.920 175.920 175.464 0.456 RESID 2 (Q): CA 55.080 55.080 54.482 0.598 RESID 2 (Q): CB 30.760 30.760 30.593 0.167 RESID 2 (Q): H 8.900 8.900 8.460 0.440 RESID 3 (I): N 115.340 115.340 116.977 -1.637 RESID 3 (I): HA 4.213 4.213 4.818 -0.605 RESID 3 (I): C 172.450 172.450 174.008 -1.558 RESID 3 (I): CA 59.570 59.570 59.008 0.562 RESID 3 (I): CB 42.210 42.210 42.042 0.168 RESID 3 (I): H 8.320 8.320 7.749 0.571 RESID 4 (F): N 118.110 118.110 119.940 -1.830 RESID 4 (F): HA 5.630 5.630 5.468 0.162 RESID 4 (F): C 175.320 175.320 174.979 0.341 RESID 4 (F): CA 55.210 55.210 55.577 -0.367 RESID 4 (F): CB 41.480 41.480 41.648 -0.168 RESID 4 (F): H 8.610 8.610 8.987 -0.377 RESID 5 (V): N 121.000 121.000 123.823 -2.823 RESID 5 (V): HA 4.725 4.725 5.027 -0.302 RESID 5 (V): C 174.870 174.870 174.666 0.204 RESID 5 (V): CA 60.620 60.620 61.309 -0.689 RESID 5 (V): CB 34.230 34.230 33.944 0.286 RESID 5 (V): H 9.300 9.300 9.495 -0.195 RESID 6 (K): N 127.520 127.520 128.725 -1.205 RESID 6 (K): HA 5.367 5.367 5.367 0.000 RESID 6 (K): C 177.140 177.140 175.968 1.172 RESID 6 (K): CA 54.520 54.520 54.139 0.381 RESID 6 (K): CB 35.050 35.050 35.995 -0.945 RESID 6 (K): H 8.820 8.820 9.378 -0.558 RESID 7 (T): N 115.400 115.400 116.983 -1.583 RESID 7 (T): HA 4.970 4.970 4.610 0.360 RESID 7 (T): C 176.910 176.910 176.199 0.711 RESID 7 (T): CA 60.470 60.470 60.660 -0.189 RESID 7 (T): CB 70.630 70.630 70.818 -0.188 RESID 7 (T): H 8.730 8.730 8.990 -0.260 RESID 8 (L): N 121.330 121.330 123.652 -2.322 RESID 8 (L): HA 4.310 4.310 4.127 0.183 RESID 8 (L): C 178.800 178.800 177.257 1.543 RESID 8 (L): CA 57.580 57.580 57.537 0.043 RESID 8 (L): CB 41.970 41.970 41.959 0.011 RESID 8 (L): H 9.100 9.100 8.525 0.575 RESID 9 (T): N 105.590 105.590 106.324 -0.734 RESID 9 (T): HA 4.428 4.428 4.291 0.137 RESID 9 (T): C 175.520 175.520 175.592 -0.072 RESID 9 (T): CA 61.400 61.400 62.066 -0.666 RESID 9 (T): CB 69.140 69.140 68.626 0.514 RESID 9 (T): H 7.630 7.630 7.641 -0.011 RESID 10 (G): N 108.890 108.890 111.166 -2.276 RESID 10 (G): C 174.070 174.070 174.321 -0.251 RESID 10 (G): CA 45.460 45.460 45.236 0.224 RESID 10 (G): H 7.810 7.810 8.366 -0.556 RESID 11 (K): N 121.600 121.600 120.996 0.604 RESID 11 (K): HA 4.361 4.361 4.564 -0.203 RESID 11 (K): C 175.940 175.940 175.383 0.557 RESID 11 (K): CA 56.280 56.280 55.862 0.418 RESID 11 (K): CB 33.200 33.200 33.496 -0.296 RESID 11 (K): H 7.280 7.280 7.994 -0.714 RESID 12 (T): N 120.440 120.440 117.326 3.114 RESID 12 (T): HA 5.046 5.046 5.313 -0.267 RESID 12 (T): C 174.320 174.320 174.322 -0.002 RESID 12 (T): CA 62.390 62.390 61.178 1.212 RESID 12 (T): CB 69.910 69.910 70.215 -0.305 RESID 12 (T): H 8.650 8.650 8.301 0.349 RESID 13 (I): N 127.110 127.110 122.042 5.068 RESID 13 (I): HA 4.544 4.544 4.854 -0.310 RESID 13 (I): C 175.220 175.220 174.761 0.459 RESID 13 (I): CA 59.980 59.980 59.179 0.801 RESID 13 (I): CB 40.950 40.950 41.123 -0.173 RESID 13 (I): H 9.450 9.450 9.099 0.351 RESID 14 (T): N 121.520 121.520 122.319 -0.799 RESID 14 (T): HA 4.964 4.964 5.409 -0.445 RESID 14 (T): C 173.790 173.790 174.031 -0.241 RESID 14 (T): CA 61.940 61.940 61.902 0.038 RESID 14 (T): CB 69.650 69.650 69.848 -0.198 RESID 14 (T): H 8.710 8.710 8.514 0.196 RESID 15 (L): N 124.800 124.800 125.484 -0.684 RESID 15 (L): HA 4.780 4.780 4.833 -0.053 RESID 15 (L): C 174.670 174.670 175.405 -0.735 RESID 15 (L): CA 52.830 52.830 53.422 -0.592 RESID 15 (L): CB 47.070 47.070 44.775 2.295 RESID 15 (L): H 8.710 8.710 8.528 0.182 RESID 16 (E): N 122.160 122.160 121.441 0.719 RESID 16 (E): HA 4.917 4.917 5.210 -0.293 RESID 16 (E): C 175.860 175.860 175.797 0.063 RESID 16 (E): CA 54.820 54.820 55.132 -0.312 RESID 16 (E): CB 29.450 29.450 30.930 -1.480 RESID 16 (E): H 8.140 8.140 8.579 -0.439 RESID 17 (V): N 117.210 117.210 120.195 -2.985 RESID 17 (V): HA 4.714 4.714 4.747 -0.033 RESID 17 (V): C 174.160 174.160 174.166 -0.006 RESID 17 (V): CA 58.430 58.430 59.356 -0.926 RESID 17 (V): CB 36.400 36.400 35.495 0.905 RESID 17 (V): H 8.900 8.900 8.723 0.177 RESID 18 (E): N 118.990 118.990 121.860 -2.870 RESID 18 (E): HA 5.079 5.079 4.779 0.300 RESID 18 (E): C 176.160 176.160 175.811 0.349 RESID 18 (E): CA 52.720 52.720 52.836 -0.116 RESID 18 (E): CB 30.310 30.310 29.791 0.519 RESID 18 (E): H 8.640 8.640 8.516 0.124 RESID 19 (P): HA 4.141 4.141 4.198 -0.057 RESID 19 (P): C 175.310 175.310 177.249 -1.939 RESID 19 (P): CA 65.470 65.470 65.675 -0.205 RESID 19 (P): CB 31.950 31.950 31.858 0.092 RESID 20 (S): N 103.400 103.400 110.643 -7.243 RESID 20 (S): HA 4.370 4.370 4.398 -0.028 RESID 20 (S): C 174.660 174.660 174.127 0.533 RESID 20 (S): CA 57.400 57.400 58.240 -0.840 RESID 20 (S): CB 63.370 63.370 62.891 0.479 RESID 20 (S): H 7.040 7.040 8.223 -1.183 RESID 21 (D): N 123.480 123.480 123.877 -0.397 RESID 21 (D): HA 4.695 4.695 4.648 0.047 RESID 21 (D): C 176.360 176.360 176.175 0.185 RESID 21 (D): CA 55.700 55.700 55.367 0.333 RESID 21 (D): CB 40.800 40.800 41.221 -0.421 RESID 21 (D): H 8.030 8.030 7.676 0.354 RESID 22 (T): N 108.800 108.800 113.497 -4.697 RESID 22 (T): HA 4.920 4.920 4.522 0.398 RESID 22 (T): C 176.750 176.750 175.828 0.922 RESID 22 (T): CA 59.690 59.690 62.352 -2.662 RESID 22 (T): CB 71.200 71.200 70.255 0.945 RESID 22 (T): H 7.900 7.900 8.315 -0.415 RESID 23 (I): N 121.190 121.190 122.936 -1.746 RESID 23 (I): HA 3.657 3.657 3.954 -0.297 RESID 23 (I): C 179.040 179.040 177.822 1.218 RESID 23 (I): CA 62.260 62.260 62.129 0.131 RESID 23 (I): CB 34.350 34.350 36.396 -2.046 RESID 23 (I): H 8.560 8.560 8.630 -0.070 RESID 24 (E): N 120.830 120.830 122.019 -1.189 RESID 24 (E): HA 3.917 3.917 3.808 0.109 RESID 24 (E): C 178.640 178.640 178.153 0.487 RESID 24 (E): CA 60.220 60.220 60.459 -0.239 RESID 24 (E): CB 28.280 28.280 29.441 -1.161 RESID 24 (E): H 9.760 9.760 8.853 0.907 RESID 25 (N): N 120.570 120.570 117.522 3.048 RESID 25 (N): HA 4.525 4.525 4.479 0.046 RESID 25 (N): C 178.380 178.380 178.088 0.292 RESID 25 (N): CA 56.060 56.060 56.155 -0.095 RESID 25 (N): CB 38.450 38.450 38.740 -0.291 RESID 25 (N): H 7.920 7.920 7.647 0.273 RESID 26 (V): N 121.710 121.710 120.717 0.993 RESID 26 (V): HA 3.397 3.397 3.604 -0.207 RESID 26 (V): C 177.950 177.950 177.919 0.031 RESID 26 (V): CA 67.660 67.660 66.786 0.874 RESID 26 (V): CB 30.840 30.840 31.467 -0.627 RESID 26 (V): H 8.070 8.070 8.444 -0.374 RESID 27 (K): N 118.860 118.860 120.135 -1.275 RESID 27 (K): HA 4.580 4.580 4.294 0.286 RESID 27 (K): C 180.550 180.550 178.954 1.596 RESID 27 (K): CA 59.250 59.250 59.490 -0.240 RESID 27 (K): CB 33.730 33.730 32.279 1.451 RESID 27 (K): H 8.560 8.560 8.481 0.079 RESID 28 (A): N 123.440 123.440 122.296 1.144 RESID 28 (A): HA 4.160 4.160 4.231 -0.071 RESID 28 (A): C 180.300 180.300 179.136 1.164 RESID 28 (A): CA 55.370 55.370 54.699 0.671 RESID 28 (A): CB 17.710 17.710 18.432 -0.722 RESID 28 (A): H 8.060 8.060 8.398 -0.338 RESID 29 (K): N 119.940 119.940 119.730 0.210 RESID 29 (K): HA 4.207 4.207 4.027 0.180 RESID 29 (K): C 180.320 180.320 179.034 1.286 RESID 29 (K): CA 59.650 59.650 59.228 0.422 RESID 29 (K): CB 33.290 33.290 32.381 0.909 RESID 29 (K): H 7.850 7.850 7.773 0.077 RESID 30 (I): N 121.080 121.080 120.438 0.642 RESID 30 (I): HA 3.507 3.507 3.606 -0.099 RESID 30 (I): C 178.310 178.310 177.242 1.068 RESID 30 (I): CA 66.150 66.150 65.432 0.718 RESID 30 (I): CB 36.800 36.800 37.746 -0.946 RESID 30 (I): H 8.280 8.280 8.437 -0.157 RESID 31 (Q): N 123.490 123.490 121.274 2.216 RESID 31 (Q): HA 3.829 3.829 4.034 -0.205 RESID 31 (Q): C 178.890 178.890 177.976 0.914 RESID 31 (Q): CA 60.000 60.000 59.084 0.916 RESID 31 (Q): CB 27.720 27.720 28.554 -0.834 RESID 31 (Q): H 8.580 8.580 8.463 0.117 RESID 32 (D): N 119.360 119.360 117.922 1.438 RESID 32 (D): HA 4.354 4.354 4.383 -0.029 RESID 32 (D): C 177.250 177.250 178.027 -0.777 RESID 32 (D): CA 57.190 57.190 56.788 0.402 RESID 32 (D): CB 40.580 40.580 40.917 -0.337 RESID 32 (D): H 8.010 8.010 8.047 -0.037 RESID 33 (K): N 115.130 115.130 117.993 -2.863 RESID 33 (K): HA 4.337 4.337 4.354 -0.017 RESID 33 (K): C 177.870 177.870 177.903 -0.033 RESID 33 (K): CA 58.050 58.050 57.770 0.280 RESID 33 (K): CB 34.170 34.170 33.622 0.548 RESID 33 (K): H 7.430 7.430 7.399 0.030 RESID 34 (E): N 113.870 113.870 115.560 -1.690 RESID 34 (E): HA 4.625 4.625 4.516 0.109 RESID 34 (E): C 177.840 177.840 176.901 0.939 RESID 34 (E): CA 55.170 55.170 56.597 -1.427 RESID 34 (E): CB 32.660 32.660 31.795 0.865 RESID 34 (E): H 8.740 8.740 8.295 0.445 RESID 35 (G): N 108.650 108.650 109.238 -0.588 RESID 35 (G): C 173.960 173.960 174.119 -0.159 RESID 35 (G): CA 46.080 46.080 45.213 0.867 RESID 35 (G): H 8.530 8.530 7.931 0.599 RESID 36 (I): N 119.880 119.880 117.068 2.812 RESID 36 (I): HA 4.445 4.445 4.742 -0.297 RESID 36 (I): C 173.590 173.590 173.618 -0.028 RESID 36 (I): CA 57.750 57.750 57.493 0.257 RESID 36 (I): CB 40.580 40.580 38.918 1.662 RESID 36 (I): H 6.150 6.150 7.650 -1.500 RESID 37 (P): HA 4.634 4.634 4.827 -0.193 RESID 37 (P): C 176.940 176.940 176.304 0.636 RESID 37 (P): CA 61.660 61.660 61.497 0.163 RESID 37 (P): CB 31.850 31.850 30.915 0.935 RESID 38 (P): HA 4.117 4.117 4.142 -0.025 RESID 38 (P): C 178.320 178.320 178.425 -0.105 RESID 38 (P): CA 66.260 66.260 65.743 0.517 RESID 38 (P): CB 32.890 32.890 31.629 1.261 RESID 39 (D): N 113.380 113.380 116.948 -3.568 RESID 39 (D): HA 4.430 4.430 4.395 0.035 RESID 39 (D): C 177.090 177.090 177.670 -0.580 RESID 39 (D): CA 55.640 55.640 57.237 -1.597 RESID 39 (D): CB 39.540 39.540 40.057 -0.517 RESID 39 (D): H 8.550 8.550 8.679 -0.129 RESID 40 (Q): N 116.780 116.780 115.392 1.388 RESID 40 (Q): HA 4.464 4.464 4.443 0.021 RESID 40 (Q): C 175.380 175.380 175.351 0.029 RESID 40 (Q): CA 55.640 55.640 54.971 0.669 RESID 40 (Q): CB 30.140 30.140 28.790 1.350 RESID 40 (Q): H 7.820 7.820 7.883 -0.063 RESID 41 (Q): N 117.720 117.720 119.733 -2.013 RESID 41 (Q): HA 4.244 4.244 4.745 -0.501 RESID 41 (Q): C 176.300 176.300 175.488 0.812 RESID 41 (Q): CA 56.470 56.470 55.865 0.605 RESID 41 (Q): CB 31.650 31.650 30.309 1.341 RESID 41 (Q): H 7.480 7.480 7.407 0.073 RESID 42 (R): N 122.680 122.680 122.601 0.079 RESID 42 (R): HA 4.500 4.500 4.630 -0.130 RESID 42 (R): C 174.050 174.050 174.519 -0.469 RESID 42 (R): CA 55.050 55.050 54.996 0.054 RESID 42 (R): CB 31.750 31.750 32.951 -1.201 RESID 42 (R): H 8.530 8.530 8.578 -0.048 RESID 43 (L): N 124.040 124.040 125.535 -1.495 RESID 43 (L): C 175.290 175.290 175.538 -0.248 RESID 43 (L): CA 52.980 52.980 53.868 -0.888 RESID 43 (L): CB 45.790 45.790 43.740 2.050 RESID 43 (L): H 8.820 8.820 8.850 -0.030 RESID 44 (I): N 121.920 121.920 123.138 -1.218 RESID 44 (I): HA 4.992 4.992 5.071 -0.079 RESID 44 (I): C 176.060 176.060 174.473 1.587 RESID 44 (I): CA 58.980 58.980 60.050 -1.071 RESID 44 (I): CB 41.420 41.420 41.715 -0.295 RESID 44 (I): H 9.030 9.030 8.605 0.425 RESID 45 (F): N 125.390 125.390 127.200 -1.810 RESID 45 (F): HA 5.045 5.045 5.045 -0.000 RESID 45 (F): C 174.470 174.470 174.769 -0.299 RESID 45 (F): CA 57.020 57.020 56.058 0.962 RESID 45 (F): CB 43.760 43.760 43.038 0.722 RESID 45 (F): H 8.830 8.830 8.804 0.026 RESID 46 (A): N 132.200 132.200 129.987 2.213 RESID 46 (A): HA 3.690 3.690 3.641 0.049 RESID 46 (A): C 177.290 177.290 177.643 -0.353 RESID 46 (A): CA 52.540 52.540 52.481 0.059 RESID 46 (A): CB 16.570 16.570 16.512 0.058 RESID 46 (A): H 8.810 8.810 8.549 0.261 RESID 47 (G): N 102.340 102.340 102.236 0.104 RESID 47 (G): C 173.810 173.810 174.701 -0.891 RESID 47 (G): CA 45.350 45.350 45.633 -0.283 RESID 47 (G): H 8.130 8.130 8.524 -0.394 RESID 48 (K): N 121.570 121.570 119.830 1.740 RESID 48 (K): HA 4.622 4.622 4.655 -0.033 RESID 48 (K): C 174.700 174.700 175.135 -0.435 RESID 48 (K): CA 54.550 54.550 54.211 0.339 RESID 48 (K): CB 34.530 34.530 34.514 0.016 RESID 48 (K): H 7.980 7.980 7.992 -0.012 RESID 49 (Q): N 122.410 122.410 121.903 0.507 RESID 49 (Q): HA 4.560 4.560 4.405 0.155 RESID 49 (Q): C 175.670 175.670 176.385 -0.715 RESID 49 (Q): CA 55.740 55.740 55.502 0.238 RESID 49 (Q): CB 29.000 29.000 28.559 0.441 RESID 49 (Q): H 8.600 8.600 8.490 0.110 RESID 50 (L): N 125.520 125.520 127.920 -2.400 RESID 50 (L): HA 4.090 4.090 3.910 0.180 RESID 50 (L): C 176.660 176.660 176.391 0.269 RESID 50 (L): CA 54.240 54.240 54.405 -0.165 RESID 50 (L): CB 41.570 41.570 41.568 0.002 RESID 50 (L): H 8.530 8.530 8.660 -0.130 RESID 51 (E): N 122.940 122.940 124.498 -1.558 RESID 51 (E): HA 4.488 4.488 4.501 -0.013 RESID 51 (E): C 175.870 175.870 176.945 -1.075 RESID 51 (E): CA 55.960 55.960 55.211 0.750 RESID 51 (E): CB 31.570 31.570 31.822 -0.252 RESID 51 (E): H 8.400 8.400 8.334 0.066 RESID 52 (D): N 120.030 120.030 127.904 -7.874 RESID 52 (D): HA 4.359 4.359 4.445 -0.086 RESID 52 (D): C 177.330 177.330 177.709 -0.379 RESID 52 (D): CA 56.960 56.960 57.519 -0.559 RESID 52 (D): CB 40.850 40.850 40.791 0.059 RESID 52 (D): H 8.160 8.160 8.854 -0.694 RESID 53 (G): N 106.660 106.660 105.308 1.352 RESID 53 (G): C 174.870 174.870 174.759 0.111 RESID 53 (G): CA 45.170 45.170 45.097 0.073 RESID 53 (G): H 9.390 9.390 8.591 0.799 RESID 54 (R): N 119.050 119.050 121.002 -1.952 RESID 54 (R): HA 4.695 4.695 4.603 0.092 RESID 54 (R): C 175.350 175.350 175.587 -0.237 RESID 54 (R): CA 54.390 54.390 55.451 -1.061 RESID 54 (R): CB 32.650 32.650 32.493 0.157 RESID 54 (R): H 7.460 7.460 7.481 -0.021 RESID 55 (T): N 108.400 108.400 110.145 -1.745 RESID 55 (T): HA 5.240 5.240 4.981 0.259 RESID 55 (T): C 176.560 176.560 175.319 1.241 RESID 55 (T): CA 59.690 59.690 59.979 -0.289 RESID 55 (T): CB 72.260 72.260 72.021 0.239 RESID 55 (T): H 8.730 8.730 8.825 -0.095 RESID 56 (L): N 117.920 117.920 121.723 -3.803 RESID 56 (L): HA 4.060 4.060 4.131 -0.071 RESID 56 (L): C 180.810 180.810 178.219 2.591 RESID 56 (L): CA 58.710 58.710 57.616 1.094 RESID 56 (L): CB 40.370 40.370 41.841 -1.471 RESID 56 (L): H 8.140 8.140 8.659 -0.519 RESID 57 (S): N 113.330 113.330 114.354 -1.024 RESID 57 (S): HA 4.370 4.370 4.169 0.201 RESID 57 (S): C 178.310 178.310 176.779 1.531 RESID 57 (S): CA 61.080 61.080 61.779 -0.699 RESID 57 (S): CB 62.530 62.530 62.633 -0.103 RESID 57 (S): H 8.470 8.470 8.030 0.440 RESID 58 (D): N 124.190 124.190 122.723 1.467 RESID 58 (D): HA 4.296 4.296 4.310 -0.014 RESID 58 (D): C 177.400 177.400 177.602 -0.202 RESID 58 (D): CA 57.180 57.180 56.653 0.527 RESID 58 (D): CB 40.100 40.100 40.362 -0.262 RESID 58 (D): H 7.930 7.930 7.608 0.322 RESID 59 (Y): N 115.510 115.510 116.456 -0.946 RESID 59 (Y): HA 4.670 4.670 4.498 0.172 RESID 59 (Y): C 174.700 174.700 174.600 0.100 RESID 59 (Y): CA 58.250 58.250 58.045 0.205 RESID 59 (Y): CB 40.070 40.070 37.335 2.735 RESID 59 (Y): H 7.250 7.250 7.344 -0.094 RESID 60 (N): N 115.900 115.900 113.639 2.261 RESID 60 (N): HA 4.355 4.355 4.362 -0.007 RESID 60 (N): C 174.340 174.340 174.480 -0.140 RESID 60 (N): CA 54.120 54.120 54.040 0.080 RESID 60 (N): CB 37.410 37.410 37.049 0.361 RESID 60 (N): H 8.150 8.150 7.868 0.282 RESID 61 (I): N 118.600 118.600 119.652 -1.052 RESID 61 (I): HA 3.393 3.393 3.941 -0.548 RESID 61 (I): C 174.610 174.610 175.647 -1.037 RESID 61 (I): CA 62.420 62.420 60.375 2.045 RESID 61 (I): CB 36.740 36.740 36.885 -0.144 RESID 61 (I): H 7.250 7.250 7.266 -0.016 RESID 62 (Q): N 124.740 124.740 125.481 -0.741 RESID 62 (Q): HA 4.506 4.506 4.661 -0.155 RESID 62 (Q): C 175.970 175.970 175.308 0.662 RESID 62 (Q): CA 53.660 53.660 54.406 -0.746 RESID 62 (Q): CB 31.650 31.650 30.986 0.664 RESID 62 (Q): H 7.610 7.610 8.226 -0.616 RESID 63 (K): N 120.300 120.300 118.906 1.394 RESID 63 (K): HA 4.001 4.001 3.963 0.038 RESID 63 (K): C 175.810 175.810 177.472 -1.662 RESID 63 (K): CA 57.790 57.790 57.831 -0.041 RESID 63 (K): CB 32.650 32.650 32.575 0.075 RESID 63 (K): H 8.490 8.490 8.336 0.154 RESID 64 (E): N 113.950 113.950 119.252 -5.302 RESID 64 (E): HA 3.465 3.465 3.603 -0.138 RESID 64 (E): C 175.250 175.250 175.865 -0.615 RESID 64 (E): CA 57.890 57.890 57.522 0.368 RESID 64 (E): CB 25.900 25.900 28.706 -2.806 RESID 64 (E): H 9.280 9.280 9.090 0.190 RESID 65 (S): N 114.730 114.730 114.820 -0.090 RESID 65 (S): HA 4.640 4.640 4.507 0.133 RESID 65 (S): C 172.160 172.160 173.995 -1.835 RESID 65 (S): CA 60.890 60.890 60.447 0.444 RESID 65 (S): CB 64.910 64.910 64.356 0.554 RESID 65 (S): H 7.670 7.670 7.500 0.170 RESID 66 (T): N 117.110 117.110 119.093 -1.983 RESID 66 (T): HA 5.270 5.270 5.390 -0.120 RESID 66 (T): C 173.950 173.950 174.031 -0.081 RESID 66 (T): CA 62.340 62.340 61.859 0.481 RESID 66 (T): CB 70.080 70.080 70.287 -0.207 RESID 66 (T): H 8.730 8.730 8.570 0.160 RESID 67 (L): N 127.110 127.110 126.317 0.793 RESID 67 (L): HA 5.060 5.060 4.835 0.225 RESID 67 (L): C 175.770 175.770 175.009 0.761 RESID 67 (L): CA 53.900 53.900 53.799 0.101 RESID 67 (L): CB 44.260 44.260 45.061 -0.801 RESID 67 (L): H 9.410 9.410 9.266 0.144 RESID 68 (H): N 118.380 118.380 122.109 -3.729 RESID 68 (H): HA 5.240 5.240 5.392 -0.152 RESID 68 (H): C 173.150 173.150 173.749 -0.599 RESID 68 (H): CA 55.000 55.000 54.345 0.655 RESID 68 (H): CB 30.530 30.530 31.918 -1.388 RESID 68 (H): H 9.230 9.230 9.050 0.180 RESID 69 (L): N 124.460 124.460 129.438 -4.978 RESID 69 (L): HA 5.190 5.190 5.021 0.169 RESID 69 (L): C 175.270 175.270 174.095 1.175 RESID 69 (L): CA 53.890 53.890 53.374 0.516 RESID 69 (L): CB 44.380 44.380 45.290 -0.910 RESID 69 (L): H 8.340 8.340 8.670 -0.330 RESID 70 (V): N 126.940 126.940 124.162 2.778 RESID 70 (V): HA 4.350 4.350 4.370 -0.020 RESID 70 (V): C 174.000 174.000 174.240 -0.240 RESID 70 (V): CA 60.800 60.800 60.684 0.116 RESID 70 (V): CB 34.910 34.910 35.612 -0.702 RESID 70 (V): H 9.200 9.200 8.860 0.340 RESID 71 (L): N 123.130 123.130 124.311 -1.181 RESID 71 (L): HA 5.060 5.060 5.241 -0.181 RESID 71 (L): C 177.830 177.830 176.993 0.837 RESID 71 (L): CA 53.940 53.940 53.253 0.687 RESID 71 (L): CB 42.850 42.850 43.361 -0.512 RESID 71 (L): H 8.120 8.120 8.316 -0.196 RESID 72 (R): N 123.490 123.490 122.074 1.416 RESID 72 (R): HA 4.301 4.301 4.574 -0.273 RESID 72 (R): C 175.350 175.350 174.495 0.855 RESID 72 (R): CA 55.610 55.610 55.274 0.336 RESID 72 (R): CB 31.350 31.350 31.646 -0.296 RESID 72 (R): H 8.580 8.580 8.412 0.168 N HA C CA CB H RESID 3 (I): -1.637 -0.605 -1.558 0.562 0.168 0.571 RESID 4 (F): -1.830 0.162 0.341 -0.367 -0.168 -0.377 RESID 5 (V): -2.823 -0.302 0.204 -0.689 0.286 -0.195 RESID 6 (K): -1.205 0.000 1.172 0.381 -0.945 -0.558 RESID 7 (T): -1.583 0.360 0.711 -0.189 -0.188 -0.260 RESID 8 (L): -2.322 0.183 1.543 0.043 0.011 0.575 RESID 9 (T): -0.734 0.137 -0.072 -0.666 0.514 -0.011 RESID 10 (G): -2.276 ----- -0.251 0.224 ----- -0.556 RESID 11 (K): 0.604 -0.203 0.557 0.418 -0.296 -0.714 RESID 12 (T): 3.114 -0.267 -0.002 1.212 -0.305 0.349 RESID 13 (I): 5.068 -0.310 0.459 0.801 -0.173 0.351 RESID 14 (T): -0.799 -0.445 -0.241 0.038 -0.198 0.196 RESID 15 (L): -0.684 -0.053 -0.735 -0.592 2.295 0.182 RESID 16 (E): 0.719 -0.293 0.063 -0.312 -1.480 -0.439 RESID 17 (V): -2.985 -0.033 -0.006 -0.926 0.905 0.177 RESID 18 (E): -2.870 0.300 0.349 -0.116 0.519 0.124 RESID 19 (P): ----- -0.057 -1.939 -0.205 0.092 ----- RESID 20 (S): -7.243 -0.028 0.533 -0.840 0.479 -1.183 RESID 21 (D): -0.397 0.047 0.185 0.333 -0.421 0.354 RESID 22 (T): -4.697 0.398 0.922 -2.662 0.945 -0.415 RESID 23 (I): -1.746 -0.297 1.218 0.131 -2.046 -0.070 RESID 24 (E): -1.189 0.109 0.487 -0.239 -1.161 0.907 RESID 25 (N): 3.048 0.046 0.292 -0.095 -0.291 0.273 RESID 26 (V): 0.993 -0.207 0.031 0.874 -0.627 -0.374 RESID 27 (K): -1.275 0.286 1.596 -0.240 1.451 0.079 RESID 28 (A): 1.144 -0.071 1.164 0.671 -0.722 -0.338 RESID 29 (K): 0.210 0.180 1.286 0.422 0.909 0.077 RESID 30 (I): 0.642 -0.099 1.068 0.718 -0.946 -0.157 RESID 31 (Q): 2.216 -0.205 0.914 0.916 -0.834 0.117 RESID 32 (D): 1.438 -0.029 -0.777 0.402 -0.337 -0.037 RESID 33 (K): -2.863 -0.017 -0.033 0.280 0.548 0.030 RESID 34 (E): -1.690 0.109 0.939 -1.427 0.865 0.445 RESID 35 (G): -0.588 ----- -0.159 0.867 ----- 0.599 RESID 36 (I): 2.812 -0.297 -0.028 0.257 1.662 -1.500 RESID 37 (P): ----- -0.193 0.636 0.163 0.935 ----- RESID 38 (P): ----- -0.025 -0.105 0.517 1.261 ----- RESID 39 (D): -3.568 0.035 -0.580 -1.597 -0.517 -0.129 RESID 40 (Q): 1.388 0.021 0.029 0.669 1.350 -0.063 RESID 41 (Q): -2.013 -0.501 0.812 0.605 1.341 0.073 RESID 42 (R): 0.079 -0.130 -0.469 0.054 -1.201 -0.048 RESID 43 (L): -1.495 ----- -0.248 -0.888 2.050 -0.030 RESID 44 (I): -1.218 -0.079 1.587 -1.071 -0.295 0.425 RESID 45 (F): -1.810 -0.000 -0.299 0.962 0.722 0.026 RESID 46 (A): 2.213 0.049 -0.353 0.059 0.058 0.261 RESID 47 (G): 0.104 ----- -0.891 -0.283 ----- -0.394 RESID 48 (K): 1.740 -0.033 -0.435 0.339 0.016 -0.012 RESID 49 (Q): 0.507 0.155 -0.715 0.238 0.441 0.110 RESID 50 (L): -2.400 0.180 0.269 -0.165 0.002 -0.130 RESID 51 (E): -1.558 -0.013 -1.075 0.750 -0.252 0.066 RESID 52 (D): -7.874 -0.086 -0.379 -0.559 0.059 -0.694 RESID 53 (G): 1.352 ----- 0.111 0.073 ----- 0.799 RESID 54 (R): -1.952 0.092 -0.237 -1.061 0.157 -0.021 RESID 55 (T): -1.745 0.259 1.241 -0.289 0.239 -0.095 RESID 56 (L): -3.803 -0.071 2.591 1.094 -1.471 -0.519 RESID 57 (S): -1.024 0.201 1.531 -0.699 -0.103 0.440 RESID 58 (D): 1.467 -0.014 -0.202 0.527 -0.262 0.322 RESID 59 (Y): -0.946 0.172 0.100 0.205 2.735 -0.094 RESID 60 (N): 2.261 -0.007 -0.140 0.080 0.361 0.282 RESID 61 (I): -1.052 -0.548 -1.037 2.045 -0.144 -0.016 RESID 62 (Q): -0.741 -0.155 0.662 -0.746 0.664 -0.616 RESID 63 (K): 1.394 0.038 -1.662 -0.041 0.075 0.154 RESID 64 (E): -5.302 -0.138 -0.615 0.368 -2.806 0.190 RESID 65 (S): -0.090 0.133 -1.835 0.444 0.554 0.170 RESID 66 (T): -1.983 -0.120 -0.081 0.481 -0.207 0.160 RESID 67 (L): 0.793 0.225 0.761 0.101 -0.801 0.144 RESID 68 (H): -3.729 -0.152 -0.599 0.655 -1.388 0.180 RESID 69 (L): -4.978 0.169 1.175 0.516 -0.910 -0.330 RESID 70 (V): 2.778 -0.020 -0.240 0.116 -0.702 0.340 RESID 71 (L): -1.181 -0.181 0.837 0.687 -0.512 -0.196 RESID 72 (R): 1.416 -0.273 0.855 0.336 -0.296 0.168 DATA CS_STAT_INFO N RMS: 2.503 ppm Count: 68 Average Difference: 0.812 +/- 2.385 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 74 Average Difference: -0.001 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 71 Average Difference: -0.165 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 0.722 ppm Count: 71 Average Difference: -0.074 +/- 0.723 ppm DATA CS_STAT_INFO CB RMS: 0.963 ppm Count: 67 Average Difference: -0.027 +/- 0.970 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 68 Average Difference: 0.006 +/- 0.416 ppm ############################################################################ For conformer 293: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 125.382 -2.162 RESID 2 (Q): HA 5.249 5.249 5.501 -0.252 RESID 2 (Q): C 175.920 175.920 174.832 1.088 RESID 2 (Q): CA 55.080 55.080 54.656 0.424 RESID 2 (Q): CB 30.760 30.760 31.267 -0.507 RESID 2 (Q): H 8.900 8.900 8.420 0.480 RESID 3 (I): N 115.340 115.340 117.170 -1.830 RESID 3 (I): HA 4.213 4.213 4.570 -0.357 RESID 3 (I): C 172.450 172.450 173.431 -0.981 RESID 3 (I): CA 59.570 59.570 59.390 0.180 RESID 3 (I): CB 42.210 42.210 42.066 0.144 RESID 3 (I): H 8.320 8.320 8.910 -0.590 RESID 4 (F): N 118.110 118.110 119.618 -1.508 RESID 4 (F): HA 5.630 5.630 5.559 0.071 RESID 4 (F): C 175.320 175.320 175.164 0.156 RESID 4 (F): CA 55.210 55.210 55.099 0.111 RESID 4 (F): CB 41.480 41.480 41.504 -0.024 RESID 4 (F): H 8.610 8.610 8.838 -0.228 RESID 5 (V): N 121.000 121.000 121.998 -0.998 RESID 5 (V): HA 4.725 4.725 4.618 0.107 RESID 5 (V): C 174.870 174.870 174.909 -0.039 RESID 5 (V): CA 60.620 60.620 61.319 -0.699 RESID 5 (V): CB 34.230 34.230 34.457 -0.227 RESID 5 (V): H 9.300 9.300 9.229 0.071 RESID 6 (K): N 127.520 127.520 129.651 -2.131 RESID 6 (K): HA 5.367 5.367 5.016 0.351 RESID 6 (K): C 177.140 177.140 176.242 0.898 RESID 6 (K): CA 54.520 54.520 54.161 0.359 RESID 6 (K): CB 35.050 35.050 34.181 0.869 RESID 6 (K): H 8.820 8.820 8.793 0.027 RESID 7 (T): N 115.400 115.400 118.169 -2.769 RESID 7 (T): HA 4.970 4.970 4.515 0.455 RESID 7 (T): C 176.910 176.910 175.235 1.675 RESID 7 (T): CA 60.470 60.470 60.912 -0.442 RESID 7 (T): CB 70.630 70.630 70.160 0.470 RESID 7 (T): H 8.730 8.730 8.642 0.088 RESID 8 (L): N 121.330 121.330 122.029 -0.699 RESID 8 (L): HA 4.310 4.310 4.078 0.232 RESID 8 (L): C 178.800 178.800 177.890 0.910 RESID 8 (L): CA 57.580 57.580 57.932 -0.352 RESID 8 (L): CB 41.970 41.970 42.121 -0.151 RESID 8 (L): H 9.100 9.100 8.724 0.376 RESID 9 (T): N 105.590 105.590 107.173 -1.583 RESID 9 (T): HA 4.428 4.428 4.283 0.145 RESID 9 (T): C 175.520 175.520 174.924 0.596 RESID 9 (T): CA 61.400 61.400 62.242 -0.842 RESID 9 (T): CB 69.140 69.140 69.082 0.058 RESID 9 (T): H 7.630 7.630 7.939 -0.309 RESID 10 (G): N 108.890 108.890 110.699 -1.809 RESID 10 (G): C 174.070 174.070 174.566 -0.496 RESID 10 (G): CA 45.460 45.460 44.831 0.629 RESID 10 (G): H 7.810 7.810 7.702 0.108 RESID 11 (K): N 121.600 121.600 121.556 0.044 RESID 11 (K): HA 4.361 4.361 4.253 0.108 RESID 11 (K): C 175.940 175.940 175.892 0.048 RESID 11 (K): CA 56.280 56.280 57.130 -0.850 RESID 11 (K): CB 33.200 33.200 32.981 0.219 RESID 11 (K): H 7.280 7.280 7.942 -0.662 RESID 12 (T): N 120.440 120.440 112.282 8.158 RESID 12 (T): HA 5.046 5.046 5.173 -0.127 RESID 12 (T): C 174.320 174.320 174.246 0.074 RESID 12 (T): CA 62.390 62.390 60.528 1.862 RESID 12 (T): CB 69.910 69.910 70.721 -0.811 RESID 12 (T): H 8.650 8.650 8.140 0.510 RESID 13 (I): N 127.110 127.110 123.155 3.955 RESID 13 (I): HA 4.544 4.544 4.454 0.090 RESID 13 (I): C 175.220 175.220 175.416 -0.196 RESID 13 (I): CA 59.980 59.980 60.461 -0.481 RESID 13 (I): CB 40.950 40.950 41.107 -0.157 RESID 13 (I): H 9.450 9.450 8.661 0.789 RESID 14 (T): N 121.520 121.520 123.559 -2.039 RESID 14 (T): HA 4.964 4.964 4.851 0.113 RESID 14 (T): C 173.790 173.790 173.622 0.168 RESID 14 (T): CA 61.940 61.940 62.566 -0.626 RESID 14 (T): CB 69.650 69.650 69.628 0.022 RESID 14 (T): H 8.710 8.710 8.733 -0.023 RESID 15 (L): N 124.800 124.800 127.541 -2.741 RESID 15 (L): HA 4.780 4.780 4.782 -0.002 RESID 15 (L): C 174.670 174.670 175.049 -0.379 RESID 15 (L): CA 52.830 52.830 53.704 -0.874 RESID 15 (L): CB 47.070 47.070 45.477 1.593 RESID 15 (L): H 8.710 8.710 9.126 -0.416 RESID 16 (E): N 122.160 122.160 123.427 -1.267 RESID 16 (E): HA 4.917 4.917 5.165 -0.248 RESID 16 (E): C 175.860 175.860 176.023 -0.163 RESID 16 (E): CA 54.820 54.820 54.803 0.017 RESID 16 (E): CB 29.450 29.450 30.184 -0.734 RESID 16 (E): H 8.140 8.140 8.793 -0.653 RESID 17 (V): N 117.210 117.210 118.438 -1.228 RESID 17 (V): HA 4.714 4.714 4.990 -0.276 RESID 17 (V): C 174.160 174.160 174.757 -0.597 RESID 17 (V): CA 58.430 58.430 58.749 -0.319 RESID 17 (V): CB 36.400 36.400 35.871 0.529 RESID 17 (V): H 8.900 8.900 8.993 -0.093 RESID 18 (E): N 118.990 118.990 121.894 -2.904 RESID 18 (E): HA 5.079 5.079 4.805 0.274 RESID 18 (E): C 176.160 176.160 175.328 0.832 RESID 18 (E): CA 52.720 52.720 52.110 0.610 RESID 18 (E): CB 30.310 30.310 31.686 -1.375 RESID 18 (E): H 8.640 8.640 8.896 -0.256 RESID 19 (P): HA 4.141 4.141 4.233 -0.092 RESID 19 (P): C 175.310 175.310 177.884 -2.574 RESID 19 (P): CA 65.470 65.470 65.355 0.115 RESID 19 (P): CB 31.950 31.950 31.873 0.077 RESID 20 (S): N 103.400 103.400 111.087 -7.687 RESID 20 (S): HA 4.370 4.370 4.198 0.172 RESID 20 (S): C 174.660 174.660 174.731 -0.071 RESID 20 (S): CA 57.400 57.400 59.683 -2.283 RESID 20 (S): CB 63.370 63.370 62.644 0.726 RESID 20 (S): H 7.040 7.040 8.160 -1.120 RESID 21 (D): N 123.480 123.480 123.556 -0.076 RESID 21 (D): HA 4.695 4.695 4.795 -0.100 RESID 21 (D): C 176.360 176.360 175.837 0.523 RESID 21 (D): CA 55.700 55.700 54.840 0.860 RESID 21 (D): CB 40.800 40.800 41.816 -1.016 RESID 21 (D): H 8.030 8.030 7.759 0.271 RESID 22 (T): N 108.800 108.800 114.177 -5.377 RESID 22 (T): HA 4.920 4.920 4.812 0.108 RESID 22 (T): C 176.750 176.750 176.516 0.234 RESID 22 (T): CA 59.690 59.690 61.037 -1.347 RESID 22 (T): CB 71.200 71.200 70.567 0.633 RESID 22 (T): H 7.900 7.900 8.118 -0.218 RESID 23 (I): N 121.190 121.190 121.934 -0.744 RESID 23 (I): HA 3.657 3.657 3.680 -0.023 RESID 23 (I): C 179.040 179.040 177.808 1.232 RESID 23 (I): CA 62.260 62.260 63.818 -1.558 RESID 23 (I): CB 34.350 34.350 36.344 -1.994 RESID 23 (I): H 8.560 8.560 8.495 0.065 RESID 24 (E): N 120.830 120.830 118.650 2.180 RESID 24 (E): HA 3.917 3.917 3.854 0.062 RESID 24 (E): C 178.640 178.640 178.433 0.207 RESID 24 (E): CA 60.220 60.220 59.618 0.602 RESID 24 (E): CB 28.280 28.280 28.579 -0.299 RESID 24 (E): H 9.760 9.760 7.901 1.859 RESID 25 (N): N 120.570 120.570 117.986 2.584 RESID 25 (N): HA 4.525 4.525 4.544 -0.019 RESID 25 (N): C 178.380 178.380 177.365 1.015 RESID 25 (N): CA 56.060 56.060 55.600 0.460 RESID 25 (N): CB 38.450 38.450 37.880 0.570 RESID 25 (N): H 7.920 7.920 8.198 -0.278 RESID 26 (V): N 121.710 121.710 119.451 2.259 RESID 26 (V): HA 3.397 3.397 3.619 -0.222 RESID 26 (V): C 177.950 177.950 177.928 0.022 RESID 26 (V): CA 67.660 67.660 66.307 1.353 RESID 26 (V): CB 30.840 30.840 30.948 -0.108 RESID 26 (V): H 8.070 8.070 7.438 0.632 RESID 27 (K): N 118.860 118.860 120.196 -1.336 RESID 27 (K): HA 4.580 4.580 4.171 0.409 RESID 27 (K): C 180.550 180.550 179.185 1.365 RESID 27 (K): CA 59.250 59.250 59.602 -0.352 RESID 27 (K): CB 33.730 33.730 32.045 1.685 RESID 27 (K): H 8.560 8.560 8.081 0.479 RESID 28 (A): N 123.440 123.440 122.489 0.951 RESID 28 (A): HA 4.160 4.160 4.082 0.078 RESID 28 (A): C 180.300 180.300 179.267 1.033 RESID 28 (A): CA 55.370 55.370 55.066 0.304 RESID 28 (A): CB 17.710 17.710 18.320 -0.610 RESID 28 (A): H 8.060 8.060 8.409 -0.349 RESID 29 (K): N 119.940 119.940 118.347 1.593 RESID 29 (K): HA 4.207 4.207 4.116 0.091 RESID 29 (K): C 180.320 180.320 178.978 1.342 RESID 29 (K): CA 59.650 59.650 59.430 0.220 RESID 29 (K): CB 33.290 33.290 32.584 0.706 RESID 29 (K): H 7.850 7.850 8.035 -0.185 RESID 30 (I): N 121.080 121.080 120.689 0.391 RESID 30 (I): HA 3.507 3.507 3.651 -0.144 RESID 30 (I): C 178.310 178.310 177.290 1.020 RESID 30 (I): CA 66.150 66.150 65.352 0.798 RESID 30 (I): CB 36.800 36.800 37.625 -0.825 RESID 30 (I): H 8.280 8.280 7.994 0.286 RESID 31 (Q): N 123.490 123.490 121.088 2.402 RESID 31 (Q): HA 3.829 3.829 4.116 -0.287 RESID 31 (Q): C 178.890 178.890 177.923 0.967 RESID 31 (Q): CA 60.000 60.000 59.166 0.834 RESID 31 (Q): CB 27.720 27.720 28.730 -1.010 RESID 31 (Q): H 8.580 8.580 8.193 0.387 RESID 32 (D): N 119.360 119.360 118.978 0.382 RESID 32 (D): HA 4.354 4.354 4.422 -0.068 RESID 32 (D): C 177.250 177.250 178.447 -1.197 RESID 32 (D): CA 57.190 57.190 56.688 0.502 RESID 32 (D): CB 40.580 40.580 40.895 -0.315 RESID 32 (D): H 8.010 8.010 8.104 -0.094 RESID 33 (K): N 115.130 115.130 118.271 -3.141 RESID 33 (K): HA 4.337 4.337 4.235 0.102 RESID 33 (K): C 177.870 177.870 178.335 -0.465 RESID 33 (K): CA 58.050 58.050 58.443 -0.393 RESID 33 (K): CB 34.170 34.170 33.553 0.617 RESID 33 (K): H 7.430 7.430 7.739 -0.309 RESID 34 (E): N 113.870 113.870 114.243 -0.373 RESID 34 (E): HA 4.625 4.625 4.516 0.109 RESID 34 (E): C 177.840 177.840 176.698 1.142 RESID 34 (E): CA 55.170 55.170 55.678 -0.508 RESID 34 (E): CB 32.660 32.660 30.663 1.997 RESID 34 (E): H 8.740 8.740 8.211 0.529 RESID 35 (G): N 108.650 108.650 108.726 -0.076 RESID 35 (G): C 173.960 173.960 174.508 -0.548 RESID 35 (G): CA 46.080 46.080 45.676 0.404 RESID 35 (G): H 8.530 8.530 7.846 0.684 RESID 36 (I): N 119.880 119.880 122.190 -2.310 RESID 36 (I): HA 4.445 4.445 4.390 0.055 RESID 36 (I): C 173.590 173.590 174.073 -0.483 RESID 36 (I): CA 57.750 57.750 57.994 -0.244 RESID 36 (I): CB 40.580 40.580 38.555 2.025 RESID 36 (I): H 6.150 6.150 7.592 -1.442 RESID 37 (P): HA 4.634 4.634 4.928 -0.294 RESID 37 (P): C 176.940 176.940 176.224 0.716 RESID 37 (P): CA 61.660 61.660 61.444 0.216 RESID 37 (P): CB 31.850 31.850 31.679 0.171 RESID 38 (P): HA 4.117 4.117 4.274 -0.157 RESID 38 (P): C 178.320 178.320 177.759 0.561 RESID 38 (P): CA 66.260 66.260 64.877 1.383 RESID 38 (P): CB 32.890 32.890 31.905 0.985 RESID 39 (D): N 113.380 113.380 117.873 -4.493 RESID 39 (D): HA 4.430 4.430 4.404 0.026 RESID 39 (D): C 177.090 177.090 178.001 -0.911 RESID 39 (D): CA 55.640 55.640 56.737 -1.097 RESID 39 (D): CB 39.540 39.540 40.838 -1.298 RESID 39 (D): H 8.550 8.550 8.411 0.139 RESID 40 (Q): N 116.780 116.780 117.287 -0.507 RESID 40 (Q): HA 4.464 4.464 4.338 0.126 RESID 40 (Q): C 175.380 175.380 176.286 -0.906 RESID 40 (Q): CA 55.640 55.640 55.843 -0.203 RESID 40 (Q): CB 30.140 30.140 29.168 0.972 RESID 40 (Q): H 7.820 7.820 7.882 -0.062 RESID 41 (Q): N 117.720 117.720 119.090 -1.370 RESID 41 (Q): HA 4.244 4.244 4.484 -0.240 RESID 41 (Q): C 176.300 176.300 175.086 1.214 RESID 41 (Q): CA 56.470 56.470 56.054 0.416 RESID 41 (Q): CB 31.650 31.650 30.229 1.421 RESID 41 (Q): H 7.480 7.480 7.406 0.074 RESID 42 (R): N 122.680 122.680 122.738 -0.058 RESID 42 (R): HA 4.500 4.500 4.697 -0.197 RESID 42 (R): C 174.050 174.050 174.663 -0.613 RESID 42 (R): CA 55.050 55.050 54.536 0.513 RESID 42 (R): CB 31.750 31.750 33.331 -1.581 RESID 42 (R): H 8.530 8.530 8.472 0.058 RESID 43 (L): N 124.040 124.040 123.469 0.571 RESID 43 (L): C 175.290 175.290 176.202 -0.912 RESID 43 (L): CA 52.980 52.980 53.787 -0.807 RESID 43 (L): CB 45.790 45.790 44.482 1.308 RESID 43 (L): H 8.820 8.820 8.668 0.152 RESID 44 (I): N 121.920 121.920 121.804 0.116 RESID 44 (I): HA 4.992 4.992 4.962 0.030 RESID 44 (I): C 176.060 176.060 174.231 1.829 RESID 44 (I): CA 58.980 58.980 60.477 -1.497 RESID 44 (I): CB 41.420 41.420 41.581 -0.161 RESID 44 (I): H 9.030 9.030 8.816 0.214 RESID 45 (F): N 125.390 125.390 128.326 -2.936 RESID 45 (F): HA 5.045 5.045 5.034 0.011 RESID 45 (F): C 174.470 174.470 174.878 -0.408 RESID 45 (F): CA 57.020 57.020 55.980 1.040 RESID 45 (F): CB 43.760 43.760 42.689 1.071 RESID 45 (F): H 8.830 8.830 8.893 -0.063 RESID 46 (A): N 132.200 132.200 130.483 1.717 RESID 46 (A): HA 3.690 3.690 3.700 -0.010 RESID 46 (A): C 177.290 177.290 177.383 -0.093 RESID 46 (A): CA 52.540 52.540 52.887 -0.347 RESID 46 (A): CB 16.570 16.570 16.359 0.211 RESID 46 (A): H 8.810 8.810 8.862 -0.052 RESID 47 (G): N 102.340 102.340 103.979 -1.639 RESID 47 (G): C 173.810 173.810 174.700 -0.890 RESID 47 (G): CA 45.350 45.350 45.226 0.124 RESID 47 (G): H 8.130 8.130 8.444 -0.314 RESID 48 (K): N 121.570 121.570 121.584 -0.014 RESID 48 (K): HA 4.622 4.622 4.659 -0.037 RESID 48 (K): C 174.700 174.700 175.286 -0.586 RESID 48 (K): CA 54.550 54.550 54.627 -0.077 RESID 48 (K): CB 34.530 34.530 34.739 -0.209 RESID 48 (K): H 7.980 7.980 7.970 0.010 RESID 49 (Q): N 122.410 122.410 122.539 -0.129 RESID 49 (Q): HA 4.560 4.560 4.460 0.100 RESID 49 (Q): C 175.670 175.670 176.163 -0.493 RESID 49 (Q): CA 55.740 55.740 56.072 -0.332 RESID 49 (Q): CB 29.000 29.000 29.183 -0.183 RESID 49 (Q): H 8.600 8.600 8.552 0.048 RESID 50 (L): N 125.520 125.520 128.371 -2.851 RESID 50 (L): HA 4.090 4.090 4.064 0.026 RESID 50 (L): C 176.660 176.660 176.659 0.001 RESID 50 (L): CA 54.240 54.240 54.902 -0.662 RESID 50 (L): CB 41.570 41.570 41.979 -0.409 RESID 50 (L): H 8.530 8.530 8.406 0.124 RESID 51 (E): N 122.940 122.940 122.887 0.053 RESID 51 (E): HA 4.488 4.488 4.520 -0.032 RESID 51 (E): C 175.870 175.870 176.669 -0.799 RESID 51 (E): CA 55.960 55.960 55.812 0.148 RESID 51 (E): CB 31.570 31.570 31.183 0.387 RESID 51 (E): H 8.400 8.400 8.418 -0.018 RESID 52 (D): N 120.030 120.030 124.801 -4.771 RESID 52 (D): HA 4.359 4.359 4.517 -0.158 RESID 52 (D): C 177.330 177.330 177.565 -0.235 RESID 52 (D): CA 56.960 56.960 57.274 -0.314 RESID 52 (D): CB 40.850 40.850 40.893 -0.043 RESID 52 (D): H 8.160 8.160 8.943 -0.783 RESID 53 (G): N 106.660 106.660 105.426 1.234 RESID 53 (G): C 174.870 174.870 174.087 0.783 RESID 53 (G): CA 45.170 45.170 44.709 0.461 RESID 53 (G): H 9.390 9.390 8.390 1.000 RESID 54 (R): N 119.050 119.050 120.046 -0.996 RESID 54 (R): HA 4.695 4.695 4.705 -0.010 RESID 54 (R): C 175.350 175.350 175.913 -0.563 RESID 54 (R): CA 54.390 54.390 54.099 0.291 RESID 54 (R): CB 32.650 32.650 33.054 -0.404 RESID 54 (R): H 7.460 7.460 7.462 -0.002 RESID 55 (T): N 108.400 108.400 111.996 -3.596 RESID 55 (T): HA 5.240 5.240 4.943 0.297 RESID 55 (T): C 176.560 176.560 175.869 0.691 RESID 55 (T): CA 59.690 59.690 60.074 -0.384 RESID 55 (T): CB 72.260 72.260 70.869 1.391 RESID 55 (T): H 8.730 8.730 8.940 -0.210 RESID 56 (L): N 117.920 117.920 120.567 -2.647 RESID 56 (L): HA 4.060 4.060 4.110 -0.050 RESID 56 (L): C 180.810 180.810 178.829 1.981 RESID 56 (L): CA 58.710 58.710 58.134 0.576 RESID 56 (L): CB 40.370 40.370 41.376 -1.006 RESID 56 (L): H 8.140 8.140 8.448 -0.308 RESID 57 (S): N 113.330 113.330 114.883 -1.553 RESID 57 (S): HA 4.370 4.370 4.094 0.276 RESID 57 (S): C 178.310 178.310 176.973 1.337 RESID 57 (S): CA 61.080 61.080 61.863 -0.783 RESID 57 (S): CB 62.530 62.530 62.801 -0.271 RESID 57 (S): H 8.470 8.470 7.953 0.517 RESID 58 (D): N 124.190 124.190 121.113 3.077 RESID 58 (D): HA 4.296 4.296 4.347 -0.051 RESID 58 (D): C 177.400 177.400 177.854 -0.454 RESID 58 (D): CA 57.180 57.180 56.710 0.470 RESID 58 (D): CB 40.100 40.100 40.385 -0.285 RESID 58 (D): H 7.930 7.930 7.921 0.009 RESID 59 (Y): N 115.510 115.510 116.662 -1.152 RESID 59 (Y): HA 4.670 4.670 4.420 0.250 RESID 59 (Y): C 174.700 174.700 175.124 -0.424 RESID 59 (Y): CA 58.250 58.250 57.355 0.895 RESID 59 (Y): CB 40.070 40.070 37.931 2.139 RESID 59 (Y): H 7.250 7.250 7.323 -0.073 RESID 60 (N): N 115.900 115.900 117.073 -1.173 RESID 60 (N): HA 4.355 4.355 4.377 -0.022 RESID 60 (N): C 174.340 174.340 174.829 -0.489 RESID 60 (N): CA 54.120 54.120 53.986 0.134 RESID 60 (N): CB 37.410 37.410 37.407 0.003 RESID 60 (N): H 8.150 8.150 7.630 0.520 RESID 61 (I): N 118.600 118.600 118.720 -0.120 RESID 61 (I): HA 3.393 3.393 3.892 -0.499 RESID 61 (I): C 174.610 174.610 176.012 -1.402 RESID 61 (I): CA 62.420 62.420 61.244 1.176 RESID 61 (I): CB 36.740 36.740 37.242 -0.502 RESID 61 (I): H 7.250 7.250 7.745 -0.495 RESID 62 (Q): N 124.740 124.740 125.469 -0.729 RESID 62 (Q): HA 4.506 4.506 4.759 -0.253 RESID 62 (Q): C 175.970 175.970 175.692 0.278 RESID 62 (Q): CA 53.660 53.660 53.439 0.221 RESID 62 (Q): CB 31.650 31.650 30.705 0.945 RESID 62 (Q): H 7.610 7.610 8.034 -0.424 RESID 63 (K): N 120.300 120.300 120.964 -0.664 RESID 63 (K): HA 4.001 4.001 4.033 -0.032 RESID 63 (K): C 175.810 175.810 176.716 -0.906 RESID 63 (K): CA 57.790 57.790 57.873 -0.083 RESID 63 (K): CB 32.650 32.650 31.785 0.865 RESID 63 (K): H 8.490 8.490 8.539 -0.049 RESID 64 (E): N 113.950 113.950 119.837 -5.887 RESID 64 (E): HA 3.465 3.465 3.276 0.189 RESID 64 (E): C 175.250 175.250 176.357 -1.107 RESID 64 (E): CA 57.890 57.890 57.706 0.183 RESID 64 (E): CB 25.900 25.900 28.610 -2.710 RESID 64 (E): H 9.280 9.280 8.488 0.792 RESID 65 (S): N 114.730 114.730 115.639 -0.909 RESID 65 (S): HA 4.640 4.640 4.406 0.234 RESID 65 (S): C 172.160 172.160 173.941 -1.781 RESID 65 (S): CA 60.890 60.890 60.747 0.143 RESID 65 (S): CB 64.910 64.910 64.149 0.761 RESID 65 (S): H 7.670 7.670 7.248 0.422 RESID 66 (T): N 117.110 117.110 118.299 -1.189 RESID 66 (T): HA 5.270 5.270 5.067 0.203 RESID 66 (T): C 173.950 173.950 174.145 -0.195 RESID 66 (T): CA 62.340 62.340 61.982 0.358 RESID 66 (T): CB 70.080 70.080 71.129 -1.049 RESID 66 (T): H 8.730 8.730 8.468 0.262 RESID 67 (L): N 127.110 127.110 126.797 0.313 RESID 67 (L): HA 5.060 5.060 4.796 0.264 RESID 67 (L): C 175.770 175.770 175.621 0.149 RESID 67 (L): CA 53.900 53.900 54.216 -0.316 RESID 67 (L): CB 44.260 44.260 43.648 0.612 RESID 67 (L): H 9.410 9.410 9.021 0.389 RESID 68 (H): N 118.380 118.380 120.798 -2.418 RESID 68 (H): HA 5.240 5.240 4.957 0.283 RESID 68 (H): C 173.150 173.150 173.712 -0.562 RESID 68 (H): CA 55.000 55.000 54.242 0.758 RESID 68 (H): CB 30.530 30.530 31.904 -1.374 RESID 68 (H): H 9.230 9.230 9.248 -0.018 RESID 69 (L): N 124.460 124.460 129.598 -5.138 RESID 69 (L): HA 5.190 5.190 5.147 0.043 RESID 69 (L): C 175.270 175.270 174.083 1.187 RESID 69 (L): CA 53.890 53.890 53.620 0.270 RESID 69 (L): CB 44.380 44.380 44.247 0.133 RESID 69 (L): H 8.340 8.340 8.572 -0.232 RESID 70 (V): N 126.940 126.940 125.600 1.340 RESID 70 (V): HA 4.350 4.350 4.446 -0.096 RESID 70 (V): C 174.000 174.000 173.460 0.540 RESID 70 (V): CA 60.800 60.800 59.518 1.282 RESID 70 (V): CB 34.910 34.910 35.357 -0.447 RESID 70 (V): H 9.200 9.200 8.549 0.651 RESID 71 (L): N 123.130 123.130 126.651 -3.521 RESID 71 (L): HA 5.060 5.060 5.045 0.015 RESID 71 (L): C 177.830 177.830 176.981 0.849 RESID 71 (L): CA 53.940 53.940 53.189 0.751 RESID 71 (L): CB 42.850 42.850 43.379 -0.529 RESID 71 (L): H 8.120 8.120 8.387 -0.267 RESID 72 (R): N 123.490 123.490 123.633 -0.143 RESID 72 (R): HA 4.301 4.301 4.150 0.151 RESID 72 (R): C 175.350 175.350 176.116 -0.766 RESID 72 (R): CA 55.610 55.610 56.369 -0.759 RESID 72 (R): CB 31.350 31.350 30.265 1.085 RESID 72 (R): H 8.580 8.580 8.105 0.475 N HA C CA CB H RESID 3 (I): -1.830 -0.357 -0.981 0.180 0.144 -0.590 RESID 4 (F): -1.508 0.071 0.156 0.111 -0.024 -0.228 RESID 5 (V): -0.998 0.107 -0.039 -0.699 -0.227 0.071 RESID 6 (K): -2.131 0.351 0.898 0.359 0.869 0.027 RESID 7 (T): -2.769 0.455 1.675 -0.442 0.470 0.088 RESID 8 (L): -0.699 0.232 0.910 -0.352 -0.151 0.376 RESID 9 (T): -1.583 0.145 0.596 -0.842 0.058 -0.309 RESID 10 (G): -1.809 ----- -0.496 0.629 ----- 0.108 RESID 11 (K): 0.044 0.108 0.048 -0.850 0.219 -0.662 RESID 12 (T): 8.158 -0.127 0.074 1.862 -0.811 0.510 RESID 13 (I): 3.955 0.090 -0.196 -0.481 -0.157 0.789 RESID 14 (T): -2.039 0.113 0.168 -0.626 0.022 -0.023 RESID 15 (L): -2.741 -0.002 -0.379 -0.874 1.593 -0.416 RESID 16 (E): -1.267 -0.248 -0.163 0.017 -0.734 -0.653 RESID 17 (V): -1.228 -0.276 -0.597 -0.319 0.529 -0.093 RESID 18 (E): -2.904 0.274 0.832 0.610 -1.375 -0.256 RESID 19 (P): ----- -0.092 -2.574 0.115 0.077 ----- RESID 20 (S): -7.687 0.172 -0.071 -2.283 0.726 -1.120 RESID 21 (D): -0.076 -0.100 0.523 0.860 -1.016 0.271 RESID 22 (T): -5.377 0.108 0.234 -1.347 0.633 -0.218 RESID 23 (I): -0.744 -0.023 1.232 -1.558 -1.994 0.065 RESID 24 (E): 2.180 0.062 0.207 0.602 -0.299 1.859 RESID 25 (N): 2.584 -0.019 1.015 0.460 0.570 -0.278 RESID 26 (V): 2.259 -0.222 0.022 1.353 -0.108 0.632 RESID 27 (K): -1.336 0.409 1.365 -0.352 1.685 0.479 RESID 28 (A): 0.951 0.078 1.033 0.304 -0.610 -0.349 RESID 29 (K): 1.593 0.091 1.342 0.220 0.706 -0.185 RESID 30 (I): 0.391 -0.144 1.020 0.798 -0.825 0.286 RESID 31 (Q): 2.402 -0.287 0.967 0.834 -1.010 0.387 RESID 32 (D): 0.382 -0.068 -1.197 0.502 -0.315 -0.094 RESID 33 (K): -3.141 0.102 -0.465 -0.393 0.617 -0.309 RESID 34 (E): -0.373 0.109 1.142 -0.508 1.997 0.529 RESID 35 (G): -0.076 ----- -0.548 0.404 ----- 0.684 RESID 36 (I): -2.310 0.055 -0.483 -0.244 2.025 -1.442 RESID 37 (P): ----- -0.294 0.716 0.216 0.171 ----- RESID 38 (P): ----- -0.157 0.561 1.383 0.985 ----- RESID 39 (D): -4.493 0.026 -0.911 -1.097 -1.298 0.139 RESID 40 (Q): -0.507 0.126 -0.906 -0.203 0.972 -0.062 RESID 41 (Q): -1.370 -0.240 1.214 0.416 1.421 0.074 RESID 42 (R): -0.058 -0.197 -0.613 0.513 -1.581 0.058 RESID 43 (L): 0.571 ----- -0.912 -0.807 1.308 0.152 RESID 44 (I): 0.116 0.030 1.829 -1.497 -0.161 0.214 RESID 45 (F): -2.936 0.011 -0.408 1.040 1.071 -0.063 RESID 46 (A): 1.717 -0.010 -0.093 -0.347 0.211 -0.052 RESID 47 (G): -1.639 ----- -0.890 0.124 ----- -0.314 RESID 48 (K): -0.014 -0.037 -0.586 -0.077 -0.209 0.010 RESID 49 (Q): -0.129 0.100 -0.493 -0.332 -0.183 0.048 RESID 50 (L): -2.851 0.026 0.001 -0.662 -0.409 0.124 RESID 51 (E): 0.053 -0.032 -0.799 0.148 0.387 -0.018 RESID 52 (D): -4.771 -0.158 -0.235 -0.314 -0.043 -0.783 RESID 53 (G): 1.234 ----- 0.783 0.461 ----- 1.000 RESID 54 (R): -0.996 -0.010 -0.563 0.291 -0.404 -0.002 RESID 55 (T): -3.596 0.297 0.691 -0.384 1.391 -0.210 RESID 56 (L): -2.647 -0.050 1.981 0.576 -1.006 -0.308 RESID 57 (S): -1.553 0.276 1.337 -0.783 -0.271 0.517 RESID 58 (D): 3.077 -0.051 -0.454 0.470 -0.285 0.009 RESID 59 (Y): -1.152 0.250 -0.424 0.895 2.139 -0.073 RESID 60 (N): -1.173 -0.022 -0.489 0.134 0.003 0.520 RESID 61 (I): -0.120 -0.499 -1.402 1.176 -0.502 -0.495 RESID 62 (Q): -0.729 -0.253 0.278 0.221 0.945 -0.424 RESID 63 (K): -0.664 -0.032 -0.906 -0.083 0.865 -0.049 RESID 64 (E): -5.887 0.189 -1.107 0.183 -2.710 0.792 RESID 65 (S): -0.909 0.234 -1.781 0.143 0.761 0.422 RESID 66 (T): -1.189 0.203 -0.195 0.358 -1.049 0.262 RESID 67 (L): 0.313 0.264 0.149 -0.316 0.612 0.389 RESID 68 (H): -2.418 0.283 -0.562 0.758 -1.374 -0.018 RESID 69 (L): -5.138 0.043 1.187 0.270 0.133 -0.232 RESID 70 (V): 1.340 -0.096 0.540 1.282 -0.447 0.651 RESID 71 (L): -3.521 0.015 0.849 0.751 -0.529 -0.267 RESID 72 (R): -0.143 0.151 -0.766 -0.759 1.085 0.475 DATA CS_STAT_INFO N RMS: 2.590 ppm Count: 68 Average Difference: 0.942 +/- 2.431 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 74 Average Difference: -0.045 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.899 ppm Count: 71 Average Difference: -0.070 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 0.745 ppm Count: 71 Average Difference: -0.037 +/- 0.749 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 67 Average Difference: -0.071 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 68 Average Difference: -0.043 +/- 0.494 ppm ############################################################################ For conformer 294: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.523 2.697 RESID 2 (Q): HA 5.249 5.249 5.267 -0.018 RESID 2 (Q): C 175.920 175.920 174.706 1.214 RESID 2 (Q): CA 55.080 55.080 54.445 0.635 RESID 2 (Q): CB 30.760 30.760 31.388 -0.628 RESID 2 (Q): H 8.900 8.900 8.326 0.574 RESID 3 (I): N 115.340 115.340 117.691 -2.351 RESID 3 (I): HA 4.213 4.213 4.671 -0.458 RESID 3 (I): C 172.450 172.450 173.133 -0.683 RESID 3 (I): CA 59.570 59.570 59.221 0.349 RESID 3 (I): CB 42.210 42.210 41.984 0.226 RESID 3 (I): H 8.320 8.320 8.586 -0.266 RESID 4 (F): N 118.110 118.110 119.437 -1.327 RESID 4 (F): HA 5.630 5.630 5.408 0.222 RESID 4 (F): C 175.320 175.320 174.964 0.356 RESID 4 (F): CA 55.210 55.210 55.716 -0.506 RESID 4 (F): CB 41.480 41.480 42.133 -0.653 RESID 4 (F): H 8.610 8.610 8.657 -0.047 RESID 5 (V): N 121.000 121.000 121.113 -0.113 RESID 5 (V): HA 4.725 4.725 5.042 -0.317 RESID 5 (V): C 174.870 174.870 175.209 -0.339 RESID 5 (V): CA 60.620 60.620 60.872 -0.252 RESID 5 (V): CB 34.230 34.230 33.971 0.259 RESID 5 (V): H 9.300 9.300 9.257 0.043 RESID 6 (K): N 127.520 127.520 127.445 0.075 RESID 6 (K): HA 5.367 5.367 5.557 -0.190 RESID 6 (K): C 177.140 177.140 176.519 0.621 RESID 6 (K): CA 54.520 54.520 54.558 -0.038 RESID 6 (K): CB 35.050 35.050 35.657 -0.607 RESID 6 (K): H 8.820 8.820 9.184 -0.364 RESID 7 (T): N 115.400 115.400 114.431 0.969 RESID 7 (T): HA 4.970 4.970 4.530 0.440 RESID 7 (T): C 176.910 176.910 176.081 0.829 RESID 7 (T): CA 60.470 60.470 60.238 0.232 RESID 7 (T): CB 70.630 70.630 70.809 -0.179 RESID 7 (T): H 8.730 8.730 8.637 0.093 RESID 8 (L): N 121.330 121.330 122.037 -0.707 RESID 8 (L): HA 4.310 4.310 4.442 -0.132 RESID 8 (L): C 178.800 178.800 177.238 1.562 RESID 8 (L): CA 57.580 57.580 56.753 0.827 RESID 8 (L): CB 41.970 41.970 42.009 -0.039 RESID 8 (L): H 9.100 9.100 8.638 0.462 RESID 9 (T): N 105.590 105.590 109.678 -4.088 RESID 9 (T): HA 4.428 4.428 4.376 0.052 RESID 9 (T): C 175.520 175.520 175.611 -0.091 RESID 9 (T): CA 61.400 61.400 61.701 -0.301 RESID 9 (T): CB 69.140 69.140 69.710 -0.570 RESID 9 (T): H 7.630 7.630 7.670 -0.040 RESID 10 (G): N 108.890 108.890 111.331 -2.441 RESID 10 (G): C 174.070 174.070 173.354 0.716 RESID 10 (G): CA 45.460 45.460 45.028 0.432 RESID 10 (G): H 7.810 7.810 7.828 -0.018 RESID 11 (K): N 121.600 121.600 121.293 0.307 RESID 11 (K): HA 4.361 4.361 4.554 -0.193 RESID 11 (K): C 175.940 175.940 175.491 0.449 RESID 11 (K): CA 56.280 56.280 55.692 0.588 RESID 11 (K): CB 33.200 33.200 33.850 -0.650 RESID 11 (K): H 7.280 7.280 8.219 -0.939 RESID 12 (T): N 120.440 120.440 120.909 -0.469 RESID 12 (T): HA 5.046 5.046 5.240 -0.194 RESID 12 (T): C 174.320 174.320 174.533 -0.213 RESID 12 (T): CA 62.390 62.390 61.695 0.695 RESID 12 (T): CB 69.910 69.910 69.955 -0.045 RESID 12 (T): H 8.650 8.650 8.371 0.279 RESID 13 (I): N 127.110 127.110 121.383 5.727 RESID 13 (I): HA 4.544 4.544 4.757 -0.213 RESID 13 (I): C 175.220 175.220 174.662 0.558 RESID 13 (I): CA 59.980 59.980 59.440 0.540 RESID 13 (I): CB 40.950 40.950 41.646 -0.696 RESID 13 (I): H 9.450 9.450 9.103 0.347 RESID 14 (T): N 121.520 121.520 122.655 -1.135 RESID 14 (T): HA 4.964 4.964 4.759 0.205 RESID 14 (T): C 173.790 173.790 173.936 -0.146 RESID 14 (T): CA 61.940 61.940 62.383 -0.443 RESID 14 (T): CB 69.650 69.650 69.734 -0.084 RESID 14 (T): H 8.710 8.710 8.390 0.320 RESID 15 (L): N 124.800 124.800 127.898 -3.098 RESID 15 (L): HA 4.780 4.780 4.699 0.081 RESID 15 (L): C 174.670 174.670 174.964 -0.294 RESID 15 (L): CA 52.830 52.830 53.858 -1.028 RESID 15 (L): CB 47.070 47.070 45.480 1.590 RESID 15 (L): H 8.710 8.710 8.969 -0.259 RESID 16 (E): N 122.160 122.160 123.001 -0.841 RESID 16 (E): HA 4.917 4.917 5.341 -0.424 RESID 16 (E): C 175.860 175.860 175.773 0.087 RESID 16 (E): CA 54.820 54.820 55.898 -1.078 RESID 16 (E): CB 29.450 29.450 30.936 -1.486 RESID 16 (E): H 8.140 8.140 8.627 -0.487 RESID 17 (V): N 117.210 117.210 119.300 -2.090 RESID 17 (V): HA 4.714 4.714 4.692 0.022 RESID 17 (V): C 174.160 174.160 174.119 0.041 RESID 17 (V): CA 58.430 58.430 60.047 -1.617 RESID 17 (V): CB 36.400 36.400 35.460 0.940 RESID 17 (V): H 8.900 8.900 8.460 0.440 RESID 18 (E): N 118.990 118.990 119.365 -0.375 RESID 18 (E): HA 5.079 5.079 4.889 0.190 RESID 18 (E): C 176.160 176.160 175.428 0.732 RESID 18 (E): CA 52.720 52.720 53.270 -0.550 RESID 18 (E): CB 30.310 30.310 30.326 -0.016 RESID 18 (E): H 8.640 8.640 9.232 -0.592 RESID 19 (P): HA 4.141 4.141 4.482 -0.341 RESID 19 (P): C 175.310 175.310 177.430 -2.120 RESID 19 (P): CA 65.470 65.470 65.359 0.111 RESID 19 (P): CB 31.950 31.950 32.076 -0.126 RESID 20 (S): N 103.400 103.400 110.216 -6.816 RESID 20 (S): HA 4.370 4.370 4.457 -0.087 RESID 20 (S): C 174.660 174.660 174.488 0.172 RESID 20 (S): CA 57.400 57.400 58.222 -0.822 RESID 20 (S): CB 63.370 63.370 63.094 0.276 RESID 20 (S): H 7.040 7.040 8.032 -0.992 RESID 21 (D): N 123.480 123.480 122.539 0.941 RESID 21 (D): HA 4.695 4.695 4.723 -0.028 RESID 21 (D): C 176.360 176.360 175.778 0.582 RESID 21 (D): CA 55.700 55.700 54.854 0.846 RESID 21 (D): CB 40.800 40.800 41.656 -0.856 RESID 21 (D): H 8.030 8.030 7.670 0.360 RESID 22 (T): N 108.800 108.800 111.405 -2.605 RESID 22 (T): HA 4.920 4.920 5.260 -0.340 RESID 22 (T): C 176.750 176.750 176.485 0.265 RESID 22 (T): CA 59.690 59.690 59.801 -0.112 RESID 22 (T): CB 71.200 71.200 71.345 -0.145 RESID 22 (T): H 7.900 7.900 8.541 -0.641 RESID 23 (I): N 121.190 121.190 121.262 -0.072 RESID 23 (I): HA 3.657 3.657 3.777 -0.120 RESID 23 (I): C 179.040 179.040 177.610 1.430 RESID 23 (I): CA 62.260 62.260 63.049 -0.789 RESID 23 (I): CB 34.350 34.350 36.322 -1.972 RESID 23 (I): H 8.560 8.560 8.604 -0.044 RESID 24 (E): N 120.830 120.830 121.599 -0.769 RESID 24 (E): HA 3.917 3.917 3.895 0.022 RESID 24 (E): C 178.640 178.640 178.360 0.280 RESID 24 (E): CA 60.220 60.220 60.369 -0.149 RESID 24 (E): CB 28.280 28.280 29.404 -1.124 RESID 24 (E): H 9.760 9.760 8.437 1.323 RESID 25 (N): N 120.570 120.570 118.043 2.527 RESID 25 (N): HA 4.525 4.525 4.442 0.083 RESID 25 (N): C 178.380 178.380 177.983 0.397 RESID 25 (N): CA 56.060 56.060 56.086 -0.026 RESID 25 (N): CB 38.450 38.450 38.381 0.069 RESID 25 (N): H 7.920 7.920 7.674 0.246 RESID 26 (V): N 121.710 121.710 121.798 -0.088 RESID 26 (V): HA 3.397 3.397 3.501 -0.104 RESID 26 (V): C 177.950 177.950 177.535 0.415 RESID 26 (V): CA 67.660 67.660 67.197 0.463 RESID 26 (V): CB 30.840 30.840 31.528 -0.688 RESID 26 (V): H 8.070 8.070 7.655 0.415 RESID 27 (K): N 118.860 118.860 120.039 -1.179 RESID 27 (K): HA 4.580 4.580 4.180 0.400 RESID 27 (K): C 180.550 180.550 179.245 1.305 RESID 27 (K): CA 59.250 59.250 59.684 -0.434 RESID 27 (K): CB 33.730 33.730 32.398 1.332 RESID 27 (K): H 8.560 8.560 8.160 0.400 RESID 28 (A): N 123.440 123.440 122.154 1.286 RESID 28 (A): HA 4.160 4.160 4.266 -0.106 RESID 28 (A): C 180.300 180.300 179.378 0.922 RESID 28 (A): CA 55.370 55.370 55.118 0.252 RESID 28 (A): CB 17.710 17.710 18.401 -0.691 RESID 28 (A): H 8.060 8.060 8.604 -0.544 RESID 29 (K): N 119.940 119.940 118.738 1.202 RESID 29 (K): HA 4.207 4.207 4.079 0.128 RESID 29 (K): C 180.320 180.320 179.319 1.001 RESID 29 (K): CA 59.650 59.650 58.979 0.671 RESID 29 (K): CB 33.290 33.290 32.350 0.940 RESID 29 (K): H 7.850 7.850 7.717 0.133 RESID 30 (I): N 121.080 121.080 121.602 -0.522 RESID 30 (I): HA 3.507 3.507 3.570 -0.063 RESID 30 (I): C 178.310 178.310 177.200 1.110 RESID 30 (I): CA 66.150 66.150 65.191 0.959 RESID 30 (I): CB 36.800 36.800 37.657 -0.858 RESID 30 (I): H 8.280 8.280 8.448 -0.168 RESID 31 (Q): N 123.490 123.490 120.522 2.968 RESID 31 (Q): HA 3.829 3.829 3.846 -0.017 RESID 31 (Q): C 178.890 178.890 178.238 0.652 RESID 31 (Q): CA 60.000 60.000 59.287 0.713 RESID 31 (Q): CB 27.720 27.720 28.452 -0.732 RESID 31 (Q): H 8.580 8.580 8.256 0.324 RESID 32 (D): N 119.360 119.360 119.757 -0.397 RESID 32 (D): HA 4.354 4.354 4.355 -0.001 RESID 32 (D): C 177.250 177.250 178.172 -0.922 RESID 32 (D): CA 57.190 57.190 57.047 0.143 RESID 32 (D): CB 40.580 40.580 40.729 -0.149 RESID 32 (D): H 8.010 8.010 8.149 -0.139 RESID 33 (K): N 115.130 115.130 117.494 -2.364 RESID 33 (K): HA 4.337 4.337 4.180 0.157 RESID 33 (K): C 177.870 177.870 178.048 -0.178 RESID 33 (K): CA 58.050 58.050 58.858 -0.808 RESID 33 (K): CB 34.170 34.170 33.113 1.057 RESID 33 (K): H 7.430 7.430 7.558 -0.128 RESID 34 (E): N 113.870 113.870 113.749 0.121 RESID 34 (E): HA 4.625 4.625 4.485 0.140 RESID 34 (E): C 177.840 177.840 177.293 0.547 RESID 34 (E): CA 55.170 55.170 55.818 -0.648 RESID 34 (E): CB 32.660 32.660 31.410 1.250 RESID 34 (E): H 8.740 8.740 8.171 0.569 RESID 35 (G): N 108.650 108.650 110.054 -1.404 RESID 35 (G): C 173.960 173.960 173.949 0.011 RESID 35 (G): CA 46.080 46.080 45.800 0.280 RESID 35 (G): H 8.530 8.530 8.269 0.261 RESID 36 (I): N 119.880 119.880 120.333 -0.453 RESID 36 (I): HA 4.445 4.445 4.308 0.137 RESID 36 (I): C 173.590 173.590 173.741 -0.151 RESID 36 (I): CA 57.750 57.750 57.542 0.208 RESID 36 (I): CB 40.580 40.580 39.241 1.339 RESID 36 (I): H 6.150 6.150 7.404 -1.254 RESID 37 (P): HA 4.634 4.634 4.449 0.185 RESID 37 (P): C 176.940 176.940 176.429 0.511 RESID 37 (P): CA 61.660 61.660 62.165 -0.505 RESID 37 (P): CB 31.850 31.850 31.274 0.576 RESID 38 (P): HA 4.117 4.117 4.216 -0.099 RESID 38 (P): C 178.320 178.320 178.600 -0.280 RESID 38 (P): CA 66.260 66.260 65.665 0.595 RESID 38 (P): CB 32.890 32.890 31.950 0.940 RESID 39 (D): N 113.380 113.380 117.203 -3.823 RESID 39 (D): HA 4.430 4.430 4.409 0.021 RESID 39 (D): C 177.090 177.090 177.535 -0.445 RESID 39 (D): CA 55.640 55.640 56.420 -0.780 RESID 39 (D): CB 39.540 39.540 40.165 -0.625 RESID 39 (D): H 8.550 8.550 8.638 -0.088 RESID 40 (Q): N 116.780 116.780 116.615 0.165 RESID 40 (Q): HA 4.464 4.464 4.365 0.099 RESID 40 (Q): C 175.380 175.380 176.137 -0.757 RESID 40 (Q): CA 55.640 55.640 55.474 0.166 RESID 40 (Q): CB 30.140 30.140 29.054 1.086 RESID 40 (Q): H 7.820 7.820 7.889 -0.069 RESID 41 (Q): N 117.720 117.720 120.161 -2.441 RESID 41 (Q): HA 4.244 4.244 4.462 -0.218 RESID 41 (Q): C 176.300 176.300 175.212 1.088 RESID 41 (Q): CA 56.470 56.470 56.211 0.259 RESID 41 (Q): CB 31.650 31.650 29.434 2.216 RESID 41 (Q): H 7.480 7.480 7.699 -0.219 RESID 42 (R): N 122.680 122.680 124.425 -1.745 RESID 42 (R): HA 4.500 4.500 4.615 -0.115 RESID 42 (R): C 174.050 174.050 174.551 -0.501 RESID 42 (R): CA 55.050 55.050 54.888 0.162 RESID 42 (R): CB 31.750 31.750 32.074 -0.324 RESID 42 (R): H 8.530 8.530 8.728 -0.198 RESID 43 (L): N 124.040 124.040 126.064 -2.024 RESID 43 (L): C 175.290 175.290 176.032 -0.742 RESID 43 (L): CA 52.980 52.980 53.776 -0.796 RESID 43 (L): CB 45.790 45.790 43.439 2.351 RESID 43 (L): H 8.820 8.820 8.811 0.009 RESID 44 (I): N 121.920 121.920 123.280 -1.360 RESID 44 (I): HA 4.992 4.992 5.210 -0.218 RESID 44 (I): C 176.060 176.060 174.325 1.735 RESID 44 (I): CA 58.980 58.980 60.444 -1.464 RESID 44 (I): CB 41.420 41.420 41.138 0.282 RESID 44 (I): H 9.030 9.030 8.980 0.050 RESID 45 (F): N 125.390 125.390 127.661 -2.271 RESID 45 (F): HA 5.045 5.045 5.040 0.005 RESID 45 (F): C 174.470 174.470 174.439 0.031 RESID 45 (F): CA 57.020 57.020 56.202 0.818 RESID 45 (F): CB 43.760 43.760 43.108 0.652 RESID 45 (F): H 8.830 8.830 8.968 -0.138 RESID 46 (A): N 132.200 132.200 129.210 2.990 RESID 46 (A): HA 3.690 3.690 3.699 -0.009 RESID 46 (A): C 177.290 177.290 177.893 -0.603 RESID 46 (A): CA 52.540 52.540 52.614 -0.074 RESID 46 (A): CB 16.570 16.570 16.507 0.063 RESID 46 (A): H 8.810 8.810 8.941 -0.131 RESID 47 (G): N 102.340 102.340 104.332 -1.992 RESID 47 (G): C 173.810 173.810 174.228 -0.418 RESID 47 (G): CA 45.350 45.350 44.970 0.380 RESID 47 (G): H 8.130 8.130 8.496 -0.366 RESID 48 (K): N 121.570 121.570 121.205 0.365 RESID 48 (K): HA 4.622 4.622 4.633 -0.011 RESID 48 (K): C 174.700 174.700 175.187 -0.487 RESID 48 (K): CA 54.550 54.550 54.871 -0.321 RESID 48 (K): CB 34.530 34.530 35.044 -0.514 RESID 48 (K): H 7.980 7.980 7.902 0.078 RESID 49 (Q): N 122.410 122.410 124.704 -2.294 RESID 49 (Q): HA 4.560 4.560 4.723 -0.163 RESID 49 (Q): C 175.670 175.670 175.884 -0.214 RESID 49 (Q): CA 55.740 55.740 56.214 -0.474 RESID 49 (Q): CB 29.000 29.000 29.331 -0.331 RESID 49 (Q): H 8.600 8.600 8.603 -0.003 RESID 50 (L): N 125.520 125.520 128.845 -3.325 RESID 50 (L): HA 4.090 4.090 4.481 -0.391 RESID 50 (L): C 176.660 176.660 176.403 0.257 RESID 50 (L): CA 54.240 54.240 54.337 -0.097 RESID 50 (L): CB 41.570 41.570 42.191 -0.621 RESID 50 (L): H 8.530 8.530 8.157 0.373 RESID 51 (E): N 122.940 122.940 124.570 -1.630 RESID 51 (E): HA 4.488 4.488 4.342 0.146 RESID 51 (E): C 175.870 175.870 176.884 -1.014 RESID 51 (E): CA 55.960 55.960 55.573 0.387 RESID 51 (E): CB 31.570 31.570 31.925 -0.355 RESID 51 (E): H 8.400 8.400 8.525 -0.125 RESID 52 (D): N 120.030 120.030 125.017 -4.987 RESID 52 (D): HA 4.359 4.359 4.510 -0.151 RESID 52 (D): C 177.330 177.330 177.832 -0.502 RESID 52 (D): CA 56.960 56.960 57.108 -0.148 RESID 52 (D): CB 40.850 40.850 40.768 0.082 RESID 52 (D): H 8.160 8.160 8.803 -0.642 RESID 53 (G): N 106.660 106.660 104.169 2.491 RESID 53 (G): C 174.870 174.870 173.787 1.083 RESID 53 (G): CA 45.170 45.170 44.642 0.528 RESID 53 (G): H 9.390 9.390 8.271 1.119 RESID 54 (R): N 119.050 119.050 120.749 -1.699 RESID 54 (R): HA 4.695 4.695 4.563 0.132 RESID 54 (R): C 175.350 175.350 175.605 -0.255 RESID 54 (R): CA 54.390 54.390 54.483 -0.093 RESID 54 (R): CB 32.650 32.650 32.166 0.484 RESID 54 (R): H 7.460 7.460 7.207 0.253 RESID 55 (T): N 108.400 108.400 116.845 -8.445 RESID 55 (T): HA 5.240 5.240 4.634 0.606 RESID 55 (T): C 176.560 176.560 175.610 0.950 RESID 55 (T): CA 59.690 59.690 61.852 -2.162 RESID 55 (T): CB 72.260 72.260 69.612 2.647 RESID 55 (T): H 8.730 8.730 8.453 0.277 RESID 56 (L): N 117.920 117.920 123.226 -5.306 RESID 56 (L): HA 4.060 4.060 4.294 -0.234 RESID 56 (L): C 180.810 180.810 178.648 2.162 RESID 56 (L): CA 58.710 58.710 58.175 0.535 RESID 56 (L): CB 40.370 40.370 41.337 -0.967 RESID 56 (L): H 8.140 8.140 8.660 -0.520 RESID 57 (S): N 113.330 113.330 115.163 -1.833 RESID 57 (S): HA 4.370 4.370 4.098 0.272 RESID 57 (S): C 178.310 178.310 176.671 1.639 RESID 57 (S): CA 61.080 61.080 61.451 -0.371 RESID 57 (S): CB 62.530 62.530 62.616 -0.086 RESID 57 (S): H 8.470 8.470 8.693 -0.223 RESID 58 (D): N 124.190 124.190 122.729 1.461 RESID 58 (D): HA 4.296 4.296 4.342 -0.046 RESID 58 (D): C 177.400 177.400 177.488 -0.088 RESID 58 (D): CA 57.180 57.180 56.718 0.462 RESID 58 (D): CB 40.100 40.100 40.674 -0.574 RESID 58 (D): H 7.930 7.930 7.967 -0.037 RESID 59 (Y): N 115.510 115.510 115.402 0.108 RESID 59 (Y): HA 4.670 4.670 4.495 0.175 RESID 59 (Y): C 174.700 174.700 175.531 -0.831 RESID 59 (Y): CA 58.250 58.250 58.401 -0.151 RESID 59 (Y): CB 40.070 40.070 38.479 1.591 RESID 59 (Y): H 7.250 7.250 7.413 -0.163 RESID 60 (N): N 115.900 115.900 117.799 -1.899 RESID 60 (N): HA 4.355 4.355 4.422 -0.067 RESID 60 (N): C 174.340 174.340 174.590 -0.250 RESID 60 (N): CA 54.120 54.120 54.156 -0.036 RESID 60 (N): CB 37.410 37.410 37.445 -0.035 RESID 60 (N): H 8.150 8.150 8.190 -0.040 RESID 61 (I): N 118.600 118.600 120.004 -1.404 RESID 61 (I): HA 3.393 3.393 4.012 -0.619 RESID 61 (I): C 174.610 174.610 175.123 -0.513 RESID 61 (I): CA 62.420 62.420 62.065 0.355 RESID 61 (I): CB 36.740 36.740 38.319 -1.579 RESID 61 (I): H 7.250 7.250 7.981 -0.731 RESID 62 (Q): N 124.740 124.740 125.442 -0.702 RESID 62 (Q): HA 4.506 4.506 4.782 -0.276 RESID 62 (Q): C 175.970 175.970 175.717 0.253 RESID 62 (Q): CA 53.660 53.660 53.687 -0.027 RESID 62 (Q): CB 31.650 31.650 31.690 -0.040 RESID 62 (Q): H 7.610 7.610 7.935 -0.325 RESID 63 (K): N 120.300 120.300 120.848 -0.548 RESID 63 (K): HA 4.001 4.001 4.139 -0.138 RESID 63 (K): C 175.810 175.810 177.260 -1.450 RESID 63 (K): CA 57.790 57.790 57.781 0.010 RESID 63 (K): CB 32.650 32.650 32.218 0.432 RESID 63 (K): H 8.490 8.490 8.670 -0.180 RESID 64 (E): N 113.950 113.950 117.890 -3.940 RESID 64 (E): HA 3.465 3.465 3.965 -0.500 RESID 64 (E): C 175.250 175.250 176.075 -0.825 RESID 64 (E): CA 57.890 57.890 57.800 0.090 RESID 64 (E): CB 25.900 25.900 28.877 -2.977 RESID 64 (E): H 9.280 9.280 8.937 0.343 RESID 65 (S): N 114.730 114.730 115.663 -0.933 RESID 65 (S): HA 4.640 4.640 4.426 0.214 RESID 65 (S): C 172.160 172.160 173.727 -1.567 RESID 65 (S): CA 60.890 60.890 60.713 0.177 RESID 65 (S): CB 64.910 64.910 64.321 0.589 RESID 65 (S): H 7.670 7.670 7.512 0.158 RESID 66 (T): N 117.110 117.110 119.048 -1.938 RESID 66 (T): HA 5.270 5.270 5.189 0.081 RESID 66 (T): C 173.950 173.950 173.643 0.307 RESID 66 (T): CA 62.340 62.340 61.607 0.733 RESID 66 (T): CB 70.080 70.080 71.492 -1.412 RESID 66 (T): H 8.730 8.730 8.442 0.288 RESID 67 (L): N 127.110 127.110 125.639 1.471 RESID 67 (L): HA 5.060 5.060 4.775 0.285 RESID 67 (L): C 175.770 175.770 174.531 1.239 RESID 67 (L): CA 53.900 53.900 53.833 0.067 RESID 67 (L): CB 44.260 44.260 45.406 -1.146 RESID 67 (L): H 9.410 9.410 8.644 0.766 RESID 68 (H): N 118.380 118.380 122.304 -3.924 RESID 68 (H): HA 5.240 5.240 5.458 -0.218 RESID 68 (H): C 173.150 173.150 173.486 -0.336 RESID 68 (H): CA 55.000 55.000 54.540 0.460 RESID 68 (H): CB 30.530 30.530 33.399 -2.869 RESID 68 (H): H 9.230 9.230 9.087 0.143 RESID 69 (L): N 124.460 124.460 127.826 -3.366 RESID 69 (L): HA 5.190 5.190 4.979 0.211 RESID 69 (L): C 175.270 175.270 174.153 1.117 RESID 69 (L): CA 53.890 53.890 53.564 0.326 RESID 69 (L): CB 44.380 44.380 44.458 -0.078 RESID 69 (L): H 8.340 8.340 8.377 -0.037 RESID 70 (V): N 126.940 126.940 125.736 1.204 RESID 70 (V): HA 4.350 4.350 4.488 -0.138 RESID 70 (V): C 174.000 174.000 174.435 -0.435 RESID 70 (V): CA 60.800 60.800 60.388 0.412 RESID 70 (V): CB 34.910 34.910 36.168 -1.258 RESID 70 (V): H 9.200 9.200 9.120 0.080 RESID 71 (L): N 123.130 123.130 123.799 -0.669 RESID 71 (L): HA 5.060 5.060 5.172 -0.112 RESID 71 (L): C 177.830 177.830 177.286 0.544 RESID 71 (L): CA 53.940 53.940 53.503 0.437 RESID 71 (L): CB 42.850 42.850 43.438 -0.588 RESID 71 (L): H 8.120 8.120 8.453 -0.333 RESID 72 (R): N 123.490 123.490 123.004 0.486 RESID 72 (R): HA 4.301 4.301 4.183 0.118 RESID 72 (R): C 175.350 175.350 175.689 -0.339 RESID 72 (R): CA 55.610 55.610 56.867 -1.257 RESID 72 (R): CB 31.350 31.350 30.305 1.044 RESID 72 (R): H 8.580 8.580 8.440 0.140 N HA C CA CB H RESID 3 (I): -2.351 -0.458 -0.683 0.349 0.226 -0.266 RESID 4 (F): -1.327 0.222 0.356 -0.506 -0.653 -0.047 RESID 5 (V): -0.113 -0.317 -0.339 -0.252 0.259 0.043 RESID 6 (K): 0.075 -0.190 0.621 -0.038 -0.607 -0.364 RESID 7 (T): 0.969 0.440 0.829 0.232 -0.179 0.093 RESID 8 (L): -0.707 -0.132 1.562 0.827 -0.039 0.462 RESID 9 (T): -4.088 0.052 -0.091 -0.301 -0.570 -0.040 RESID 10 (G): -2.441 ----- 0.716 0.432 ----- -0.018 RESID 11 (K): 0.307 -0.193 0.449 0.588 -0.650 -0.939 RESID 12 (T): -0.469 -0.194 -0.213 0.695 -0.045 0.279 RESID 13 (I): 5.727 -0.213 0.558 0.540 -0.696 0.347 RESID 14 (T): -1.135 0.205 -0.146 -0.443 -0.084 0.320 RESID 15 (L): -3.098 0.081 -0.294 -1.028 1.590 -0.259 RESID 16 (E): -0.841 -0.424 0.087 -1.078 -1.486 -0.487 RESID 17 (V): -2.090 0.022 0.041 -1.617 0.940 0.440 RESID 18 (E): -0.375 0.190 0.732 -0.550 -0.016 -0.592 RESID 19 (P): ----- -0.341 -2.120 0.111 -0.126 ----- RESID 20 (S): -6.816 -0.087 0.172 -0.822 0.276 -0.992 RESID 21 (D): 0.941 -0.028 0.582 0.846 -0.856 0.360 RESID 22 (T): -2.605 -0.340 0.265 -0.112 -0.145 -0.641 RESID 23 (I): -0.072 -0.120 1.430 -0.789 -1.972 -0.044 RESID 24 (E): -0.769 0.022 0.280 -0.149 -1.124 1.323 RESID 25 (N): 2.527 0.083 0.397 -0.026 0.069 0.246 RESID 26 (V): -0.088 -0.104 0.415 0.463 -0.688 0.415 RESID 27 (K): -1.179 0.400 1.305 -0.434 1.332 0.400 RESID 28 (A): 1.286 -0.106 0.922 0.252 -0.691 -0.544 RESID 29 (K): 1.202 0.128 1.001 0.671 0.940 0.133 RESID 30 (I): -0.522 -0.063 1.110 0.959 -0.858 -0.168 RESID 31 (Q): 2.968 -0.017 0.652 0.713 -0.732 0.324 RESID 32 (D): -0.397 -0.001 -0.922 0.143 -0.149 -0.139 RESID 33 (K): -2.364 0.157 -0.178 -0.808 1.057 -0.128 RESID 34 (E): 0.121 0.140 0.547 -0.648 1.250 0.569 RESID 35 (G): -1.404 ----- 0.011 0.280 ----- 0.261 RESID 36 (I): -0.453 0.137 -0.151 0.208 1.339 -1.254 RESID 37 (P): ----- 0.185 0.511 -0.505 0.576 ----- RESID 38 (P): ----- -0.099 -0.280 0.595 0.940 ----- RESID 39 (D): -3.823 0.021 -0.445 -0.780 -0.625 -0.088 RESID 40 (Q): 0.165 0.099 -0.757 0.166 1.086 -0.069 RESID 41 (Q): -2.441 -0.218 1.088 0.259 2.216 -0.219 RESID 42 (R): -1.745 -0.115 -0.501 0.162 -0.324 -0.198 RESID 43 (L): -2.024 ----- -0.742 -0.796 2.351 0.009 RESID 44 (I): -1.360 -0.218 1.735 -1.464 0.282 0.050 RESID 45 (F): -2.271 0.005 0.031 0.818 0.652 -0.138 RESID 46 (A): 2.990 -0.009 -0.603 -0.074 0.063 -0.131 RESID 47 (G): -1.992 ----- -0.418 0.380 ----- -0.366 RESID 48 (K): 0.365 -0.011 -0.487 -0.321 -0.514 0.078 RESID 49 (Q): -2.294 -0.163 -0.214 -0.474 -0.331 -0.003 RESID 50 (L): -3.325 -0.391 0.257 -0.097 -0.621 0.373 RESID 51 (E): -1.630 0.146 -1.014 0.387 -0.355 -0.125 RESID 52 (D): -4.987 -0.151 -0.502 -0.148 0.082 -0.642 RESID 53 (G): 2.491 ----- 1.083 0.528 ----- 1.119 RESID 54 (R): -1.699 0.132 -0.255 -0.093 0.484 0.253 RESID 55 (T): -8.445 0.606 0.950 -2.162 2.647 0.277 RESID 56 (L): -5.306 -0.234 2.162 0.535 -0.967 -0.520 RESID 57 (S): -1.833 0.272 1.639 -0.371 -0.086 -0.223 RESID 58 (D): 1.461 -0.046 -0.088 0.462 -0.574 -0.037 RESID 59 (Y): 0.108 0.175 -0.831 -0.151 1.591 -0.163 RESID 60 (N): -1.899 -0.067 -0.250 -0.036 -0.035 -0.040 RESID 61 (I): -1.404 -0.619 -0.513 0.355 -1.579 -0.731 RESID 62 (Q): -0.702 -0.276 0.253 -0.027 -0.040 -0.325 RESID 63 (K): -0.548 -0.138 -1.450 0.010 0.432 -0.180 RESID 64 (E): -3.940 -0.500 -0.825 0.090 -2.977 0.343 RESID 65 (S): -0.933 0.214 -1.567 0.177 0.589 0.158 RESID 66 (T): -1.938 0.081 0.307 0.733 -1.412 0.288 RESID 67 (L): 1.471 0.285 1.239 0.067 -1.146 0.766 RESID 68 (H): -3.924 -0.218 -0.336 0.460 -2.869 0.143 RESID 69 (L): -3.366 0.211 1.117 0.326 -0.078 -0.037 RESID 70 (V): 1.204 -0.138 -0.435 0.412 -1.258 0.080 RESID 71 (L): -0.669 -0.112 0.544 0.437 -0.588 -0.333 RESID 72 (R): 0.486 0.118 -0.339 -1.257 1.044 0.140 DATA CS_STAT_INFO N RMS: 2.526 ppm Count: 68 Average Difference: 1.039 +/- 2.319 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 74 Average Difference: -0.001 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.830 ppm Count: 71 Average Difference: -0.157 +/- 0.821 ppm DATA CS_STAT_INFO CA RMS: 0.628 ppm Count: 71 Average Difference: 0.029 +/- 0.631 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 67 Average Difference: 0.076 +/- 1.069 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 68 Average Difference: 0.012 +/- 0.443 ppm ############################################################################ For conformer 295: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 124.379 -1.159 RESID 2 (Q): HA 5.249 5.249 5.284 -0.035 RESID 2 (Q): C 175.920 175.920 174.399 1.521 RESID 2 (Q): CA 55.080 55.080 54.457 0.623 RESID 2 (Q): CB 30.760 30.760 30.968 -0.208 RESID 2 (Q): H 8.900 8.900 8.450 0.450 RESID 3 (I): N 115.340 115.340 119.428 -4.088 RESID 3 (I): HA 4.213 4.213 4.383 -0.170 RESID 3 (I): C 172.450 172.450 173.136 -0.686 RESID 3 (I): CA 59.570 59.570 59.075 0.495 RESID 3 (I): CB 42.210 42.210 41.456 0.754 RESID 3 (I): H 8.320 8.320 8.089 0.231 RESID 4 (F): N 118.110 118.110 120.428 -2.318 RESID 4 (F): HA 5.630 5.630 5.326 0.304 RESID 4 (F): C 175.320 175.320 175.493 -0.173 RESID 4 (F): CA 55.210 55.210 55.319 -0.109 RESID 4 (F): CB 41.480 41.480 41.538 -0.058 RESID 4 (F): H 8.610 8.610 8.595 0.015 RESID 5 (V): N 121.000 121.000 121.914 -0.914 RESID 5 (V): HA 4.725 4.725 4.733 -0.008 RESID 5 (V): C 174.870 174.870 174.576 0.294 RESID 5 (V): CA 60.620 60.620 61.285 -0.665 RESID 5 (V): CB 34.230 34.230 33.857 0.373 RESID 5 (V): H 9.300 9.300 9.308 -0.008 RESID 6 (K): N 127.520 127.520 128.831 -1.311 RESID 6 (K): HA 5.367 5.367 5.324 0.043 RESID 6 (K): C 177.140 177.140 176.343 0.797 RESID 6 (K): CA 54.520 54.520 54.219 0.300 RESID 6 (K): CB 35.050 35.050 35.774 -0.724 RESID 6 (K): H 8.820 8.820 9.262 -0.442 RESID 7 (T): N 115.400 115.400 117.637 -2.237 RESID 7 (T): HA 4.970 4.970 4.578 0.392 RESID 7 (T): C 176.910 176.910 176.319 0.591 RESID 7 (T): CA 60.470 60.470 61.525 -1.055 RESID 7 (T): CB 70.630 70.630 70.327 0.303 RESID 7 (T): H 8.730 8.730 8.835 -0.105 RESID 8 (L): N 121.330 121.330 122.961 -1.631 RESID 8 (L): HA 4.310 4.310 4.323 -0.013 RESID 8 (L): C 178.800 178.800 177.643 1.157 RESID 8 (L): CA 57.580 57.580 57.379 0.201 RESID 8 (L): CB 41.970 41.970 41.814 0.156 RESID 8 (L): H 9.100 9.100 8.852 0.248 RESID 9 (T): N 105.590 105.590 109.370 -3.780 RESID 9 (T): HA 4.428 4.428 4.355 0.073 RESID 9 (T): C 175.520 175.520 175.362 0.158 RESID 9 (T): CA 61.400 61.400 61.543 -0.143 RESID 9 (T): CB 69.140 69.140 69.055 0.085 RESID 9 (T): H 7.630 7.630 7.482 0.148 RESID 10 (G): N 108.890 108.890 110.723 -1.833 RESID 10 (G): C 174.070 174.070 174.106 -0.036 RESID 10 (G): CA 45.460 45.460 45.491 -0.031 RESID 10 (G): H 7.810 7.810 8.009 -0.199 RESID 11 (K): N 121.600 121.600 120.343 1.257 RESID 11 (K): HA 4.361 4.361 4.448 -0.087 RESID 11 (K): C 175.940 175.940 175.248 0.692 RESID 11 (K): CA 56.280 56.280 55.484 0.796 RESID 11 (K): CB 33.200 33.200 33.619 -0.419 RESID 11 (K): H 7.280 7.280 7.918 -0.638 RESID 12 (T): N 120.440 120.440 118.904 1.536 RESID 12 (T): HA 5.046 5.046 5.062 -0.016 RESID 12 (T): C 174.320 174.320 174.334 -0.014 RESID 12 (T): CA 62.390 62.390 61.342 1.048 RESID 12 (T): CB 69.910 69.910 69.790 0.120 RESID 12 (T): H 8.650 8.650 8.272 0.378 RESID 13 (I): N 127.110 127.110 124.860 2.250 RESID 13 (I): HA 4.544 4.544 4.653 -0.109 RESID 13 (I): C 175.220 175.220 175.047 0.173 RESID 13 (I): CA 59.980 59.980 59.198 0.782 RESID 13 (I): CB 40.950 40.950 40.419 0.531 RESID 13 (I): H 9.450 9.450 9.181 0.269 RESID 14 (T): N 121.520 121.520 121.003 0.517 RESID 14 (T): HA 4.964 4.964 5.005 -0.041 RESID 14 (T): C 173.790 173.790 173.645 0.145 RESID 14 (T): CA 61.940 61.940 61.951 -0.011 RESID 14 (T): CB 69.650 69.650 69.908 -0.258 RESID 14 (T): H 8.710 8.710 8.531 0.179 RESID 15 (L): N 124.800 124.800 127.932 -3.132 RESID 15 (L): HA 4.780 4.780 4.698 0.082 RESID 15 (L): C 174.670 174.670 175.106 -0.436 RESID 15 (L): CA 52.830 52.830 54.391 -1.561 RESID 15 (L): CB 47.070 47.070 46.493 0.577 RESID 15 (L): H 8.710 8.710 8.578 0.132 RESID 16 (E): N 122.160 122.160 124.357 -2.197 RESID 16 (E): HA 4.917 4.917 5.382 -0.465 RESID 16 (E): C 175.860 175.860 176.228 -0.368 RESID 16 (E): CA 54.820 54.820 55.176 -0.356 RESID 16 (E): CB 29.450 29.450 30.091 -0.641 RESID 16 (E): H 8.140 8.140 8.514 -0.374 RESID 17 (V): N 117.210 117.210 118.573 -1.363 RESID 17 (V): HA 4.714 4.714 4.748 -0.034 RESID 17 (V): C 174.160 174.160 174.504 -0.344 RESID 17 (V): CA 58.430 58.430 58.922 -0.492 RESID 17 (V): CB 36.400 36.400 35.189 1.211 RESID 17 (V): H 8.900 8.900 8.535 0.365 RESID 18 (E): N 118.990 118.990 120.713 -1.723 RESID 18 (E): HA 5.079 5.079 4.837 0.242 RESID 18 (E): C 176.160 176.160 175.218 0.942 RESID 18 (E): CA 52.720 52.720 52.841 -0.121 RESID 18 (E): CB 30.310 30.310 30.628 -0.318 RESID 18 (E): H 8.640 8.640 9.068 -0.428 RESID 19 (P): HA 4.141 4.141 4.290 -0.149 RESID 19 (P): C 175.310 175.310 177.399 -2.089 RESID 19 (P): CA 65.470 65.470 65.347 0.123 RESID 19 (P): CB 31.950 31.950 31.841 0.109 RESID 20 (S): N 103.400 103.400 109.891 -6.491 RESID 20 (S): HA 4.370 4.370 4.341 0.029 RESID 20 (S): C 174.660 174.660 174.585 0.075 RESID 20 (S): CA 57.400 57.400 58.975 -1.575 RESID 20 (S): CB 63.370 63.370 62.607 0.763 RESID 20 (S): H 7.040 7.040 8.097 -1.057 RESID 21 (D): N 123.480 123.480 124.710 -1.230 RESID 21 (D): HA 4.695 4.695 4.735 -0.040 RESID 21 (D): C 176.360 176.360 175.657 0.703 RESID 21 (D): CA 55.700 55.700 54.666 1.034 RESID 21 (D): CB 40.800 40.800 41.355 -0.555 RESID 21 (D): H 8.030 8.030 8.038 -0.008 RESID 22 (T): N 108.800 108.800 113.395 -4.595 RESID 22 (T): HA 4.920 4.920 4.755 0.165 RESID 22 (T): C 176.750 176.750 176.572 0.178 RESID 22 (T): CA 59.690 59.690 62.394 -2.704 RESID 22 (T): CB 71.200 71.200 70.668 0.532 RESID 22 (T): H 7.900 7.900 8.268 -0.368 RESID 23 (I): N 121.190 121.190 123.370 -2.180 RESID 23 (I): HA 3.657 3.657 3.773 -0.116 RESID 23 (I): C 179.040 179.040 177.751 1.289 RESID 23 (I): CA 62.260 62.260 63.218 -0.958 RESID 23 (I): CB 34.350 34.350 36.268 -1.918 RESID 23 (I): H 8.560 8.560 8.396 0.164 RESID 24 (E): N 120.830 120.830 120.638 0.192 RESID 24 (E): HA 3.917 3.917 3.868 0.049 RESID 24 (E): C 178.640 178.640 178.285 0.355 RESID 24 (E): CA 60.220 60.220 60.219 0.001 RESID 24 (E): CB 28.280 28.280 29.452 -1.172 RESID 24 (E): H 9.760 9.760 7.941 1.819 RESID 25 (N): N 120.570 120.570 118.196 2.374 RESID 25 (N): HA 4.525 4.525 4.418 0.107 RESID 25 (N): C 178.380 178.380 177.893 0.487 RESID 25 (N): CA 56.060 56.060 56.442 -0.382 RESID 25 (N): CB 38.450 38.450 38.665 -0.215 RESID 25 (N): H 7.920 7.920 7.653 0.267 RESID 26 (V): N 121.710 121.710 120.072 1.638 RESID 26 (V): HA 3.397 3.397 3.575 -0.178 RESID 26 (V): C 177.950 177.950 177.884 0.066 RESID 26 (V): CA 67.660 67.660 66.568 1.092 RESID 26 (V): CB 30.840 30.840 31.327 -0.487 RESID 26 (V): H 8.070 8.070 8.070 -0.000 RESID 27 (K): N 118.860 118.860 120.243 -1.383 RESID 27 (K): HA 4.580 4.580 4.087 0.493 RESID 27 (K): C 180.550 180.550 179.311 1.239 RESID 27 (K): CA 59.250 59.250 59.633 -0.383 RESID 27 (K): CB 33.730 33.730 32.214 1.516 RESID 27 (K): H 8.560 8.560 8.230 0.330 RESID 28 (A): N 123.440 123.440 121.695 1.745 RESID 28 (A): HA 4.160 4.160 4.050 0.110 RESID 28 (A): C 180.300 180.300 179.546 0.754 RESID 28 (A): CA 55.370 55.370 55.135 0.235 RESID 28 (A): CB 17.710 17.710 18.309 -0.599 RESID 28 (A): H 8.060 8.060 8.425 -0.365 RESID 29 (K): N 119.940 119.940 118.924 1.016 RESID 29 (K): HA 4.207 4.207 4.031 0.176 RESID 29 (K): C 180.320 180.320 179.369 0.951 RESID 29 (K): CA 59.650 59.650 59.291 0.359 RESID 29 (K): CB 33.290 33.290 32.364 0.926 RESID 29 (K): H 7.850 7.850 7.604 0.246 RESID 30 (I): N 121.080 121.080 120.464 0.616 RESID 30 (I): HA 3.507 3.507 3.652 -0.145 RESID 30 (I): C 178.310 178.310 177.334 0.976 RESID 30 (I): CA 66.150 66.150 64.913 1.237 RESID 30 (I): CB 36.800 36.800 37.746 -0.946 RESID 30 (I): H 8.280 8.280 7.749 0.531 RESID 31 (Q): N 123.490 123.490 121.194 2.296 RESID 31 (Q): HA 3.829 3.829 4.079 -0.250 RESID 31 (Q): C 178.890 178.890 178.132 0.758 RESID 31 (Q): CA 60.000 60.000 59.202 0.798 RESID 31 (Q): CB 27.720 27.720 28.693 -0.973 RESID 31 (Q): H 8.580 8.580 8.160 0.420 RESID 32 (D): N 119.360 119.360 117.801 1.559 RESID 32 (D): HA 4.354 4.354 4.455 -0.101 RESID 32 (D): C 177.250 177.250 177.704 -0.454 RESID 32 (D): CA 57.190 57.190 56.376 0.814 RESID 32 (D): CB 40.580 40.580 40.880 -0.299 RESID 32 (D): H 8.010 8.010 8.026 -0.016 RESID 33 (K): N 115.130 115.130 118.522 -3.392 RESID 33 (K): HA 4.337 4.337 4.283 0.054 RESID 33 (K): C 177.870 177.870 178.022 -0.152 RESID 33 (K): CA 58.050 58.050 58.271 -0.221 RESID 33 (K): CB 34.170 34.170 33.782 0.388 RESID 33 (K): H 7.430 7.430 7.409 0.021 RESID 34 (E): N 113.870 113.870 114.807 -0.937 RESID 34 (E): HA 4.625 4.625 4.491 0.134 RESID 34 (E): C 177.840 177.840 176.695 1.145 RESID 34 (E): CA 55.170 55.170 55.766 -0.596 RESID 34 (E): CB 32.660 32.660 30.920 1.740 RESID 34 (E): H 8.740 8.740 8.096 0.644 RESID 35 (G): N 108.650 108.650 109.649 -0.999 RESID 35 (G): C 173.960 173.960 174.140 -0.180 RESID 35 (G): CA 46.080 46.080 46.195 -0.115 RESID 35 (G): H 8.530 8.530 8.317 0.213 RESID 36 (I): N 119.880 119.880 121.113 -1.233 RESID 36 (I): HA 4.445 4.445 4.268 0.177 RESID 36 (I): C 173.590 173.590 174.330 -0.740 RESID 36 (I): CA 57.750 57.750 57.927 -0.177 RESID 36 (I): CB 40.580 40.580 38.544 2.037 RESID 36 (I): H 6.150 6.150 7.525 -1.375 RESID 37 (P): HA 4.634 4.634 4.713 -0.079 RESID 37 (P): C 176.940 176.940 175.934 1.006 RESID 37 (P): CA 61.660 61.660 61.171 0.489 RESID 37 (P): CB 31.850 31.850 31.074 0.776 RESID 38 (P): HA 4.117 4.117 4.178 -0.061 RESID 38 (P): C 178.320 178.320 178.519 -0.199 RESID 38 (P): CA 66.260 66.260 65.722 0.538 RESID 38 (P): CB 32.890 32.890 31.954 0.936 RESID 39 (D): N 113.380 113.380 116.163 -2.783 RESID 39 (D): HA 4.430 4.430 4.332 0.098 RESID 39 (D): C 177.090 177.090 178.296 -1.206 RESID 39 (D): CA 55.640 55.640 56.974 -1.333 RESID 39 (D): CB 39.540 39.540 40.697 -1.157 RESID 39 (D): H 8.550 8.550 8.686 -0.136 RESID 40 (Q): N 116.780 116.780 117.793 -1.013 RESID 40 (Q): HA 4.464 4.464 4.242 0.222 RESID 40 (Q): C 175.380 175.380 176.938 -1.558 RESID 40 (Q): CA 55.640 55.640 57.159 -1.519 RESID 40 (Q): CB 30.140 30.140 29.817 0.323 RESID 40 (Q): H 7.820 7.820 8.054 -0.234 RESID 41 (Q): N 117.720 117.720 119.697 -1.977 RESID 41 (Q): HA 4.244 4.244 4.079 0.165 RESID 41 (Q): C 176.300 176.300 175.347 0.953 RESID 41 (Q): CA 56.470 56.470 56.986 -0.516 RESID 41 (Q): CB 31.650 31.650 28.389 3.261 RESID 41 (Q): H 7.480 7.480 7.448 0.032 RESID 42 (R): N 122.680 122.680 126.602 -3.922 RESID 42 (R): HA 4.500 4.500 4.627 -0.127 RESID 42 (R): C 174.050 174.050 174.054 -0.004 RESID 42 (R): CA 55.050 55.050 55.111 -0.061 RESID 42 (R): CB 31.750 31.750 32.031 -0.281 RESID 42 (R): H 8.530 8.530 8.362 0.168 RESID 43 (L): N 124.040 124.040 128.444 -4.404 RESID 43 (L): C 175.290 175.290 175.776 -0.486 RESID 43 (L): CA 52.980 52.980 53.590 -0.610 RESID 43 (L): CB 45.790 45.790 43.846 1.944 RESID 43 (L): H 8.820 8.820 8.873 -0.053 RESID 44 (I): N 121.920 121.920 118.950 2.970 RESID 44 (I): HA 4.992 4.992 5.236 -0.244 RESID 44 (I): C 176.060 176.060 173.631 2.429 RESID 44 (I): CA 58.980 58.980 58.651 0.329 RESID 44 (I): CB 41.420 41.420 41.519 -0.099 RESID 44 (I): H 9.030 9.030 9.092 -0.062 RESID 45 (F): N 125.390 125.390 126.530 -1.140 RESID 45 (F): HA 5.045 5.045 5.034 0.011 RESID 45 (F): C 174.470 174.470 174.593 -0.123 RESID 45 (F): CA 57.020 57.020 57.456 -0.436 RESID 45 (F): CB 43.760 43.760 42.925 0.835 RESID 45 (F): H 8.830 8.830 8.658 0.172 RESID 46 (A): N 132.200 132.200 127.730 4.470 RESID 46 (A): HA 3.690 3.690 3.476 0.214 RESID 46 (A): C 177.290 177.290 177.760 -0.470 RESID 46 (A): CA 52.540 52.540 52.786 -0.246 RESID 46 (A): CB 16.570 16.570 16.785 -0.215 RESID 46 (A): H 8.810 8.810 8.324 0.486 RESID 47 (G): N 102.340 102.340 103.770 -1.430 RESID 47 (G): C 173.810 173.810 173.884 -0.074 RESID 47 (G): CA 45.350 45.350 44.613 0.737 RESID 47 (G): H 8.130 8.130 8.230 -0.100 RESID 48 (K): N 121.570 121.570 121.222 0.348 RESID 48 (K): HA 4.622 4.622 4.629 -0.007 RESID 48 (K): C 174.700 174.700 175.082 -0.382 RESID 48 (K): CA 54.550 54.550 55.001 -0.451 RESID 48 (K): CB 34.530 34.530 34.861 -0.331 RESID 48 (K): H 7.980 7.980 7.899 0.081 RESID 49 (Q): N 122.410 122.410 126.185 -3.775 RESID 49 (Q): HA 4.560 4.560 4.745 -0.185 RESID 49 (Q): C 175.670 175.670 175.662 0.008 RESID 49 (Q): CA 55.740 55.740 55.968 -0.228 RESID 49 (Q): CB 29.000 29.000 29.537 -0.537 RESID 49 (Q): H 8.600 8.600 8.622 -0.022 RESID 50 (L): N 125.520 125.520 129.439 -3.919 RESID 50 (L): HA 4.090 4.090 3.974 0.116 RESID 50 (L): C 176.660 176.660 175.990 0.670 RESID 50 (L): CA 54.240 54.240 54.349 -0.109 RESID 50 (L): CB 41.570 41.570 41.669 -0.099 RESID 50 (L): H 8.530 8.530 8.311 0.219 RESID 51 (E): N 122.940 122.940 122.439 0.501 RESID 51 (E): HA 4.488 4.488 4.596 -0.108 RESID 51 (E): C 175.870 175.870 176.775 -0.905 RESID 51 (E): CA 55.960 55.960 55.070 0.890 RESID 51 (E): CB 31.570 31.570 33.210 -1.640 RESID 51 (E): H 8.400 8.400 8.028 0.372 RESID 52 (D): N 120.030 120.030 121.784 -1.754 RESID 52 (D): HA 4.359 4.359 4.560 -0.201 RESID 52 (D): C 177.330 177.330 177.765 -0.435 RESID 52 (D): CA 56.960 56.960 57.058 -0.098 RESID 52 (D): CB 40.850 40.850 40.792 0.058 RESID 52 (D): H 8.160 8.160 8.818 -0.658 RESID 53 (G): N 106.660 106.660 105.106 1.554 RESID 53 (G): C 174.870 174.870 174.736 0.134 RESID 53 (G): CA 45.170 45.170 44.441 0.729 RESID 53 (G): H 9.390 9.390 8.224 1.166 RESID 54 (R): N 119.050 119.050 119.596 -0.546 RESID 54 (R): HA 4.695 4.695 4.661 0.034 RESID 54 (R): C 175.350 175.350 175.573 -0.223 RESID 54 (R): CA 54.390 54.390 54.905 -0.515 RESID 54 (R): CB 32.650 32.650 32.412 0.238 RESID 54 (R): H 7.460 7.460 7.342 0.118 RESID 55 (T): N 108.400 108.400 110.204 -1.804 RESID 55 (T): HA 5.240 5.240 5.159 0.081 RESID 55 (T): C 176.560 176.560 175.903 0.657 RESID 55 (T): CA 59.690 59.690 59.420 0.270 RESID 55 (T): CB 72.260 72.260 72.106 0.154 RESID 55 (T): H 8.730 8.730 9.209 -0.479 RESID 56 (L): N 117.920 117.920 120.809 -2.889 RESID 56 (L): HA 4.060 4.060 4.161 -0.101 RESID 56 (L): C 180.810 180.810 178.692 2.118 RESID 56 (L): CA 58.710 58.710 58.054 0.656 RESID 56 (L): CB 40.370 40.370 41.874 -1.504 RESID 56 (L): H 8.140 8.140 8.916 -0.776 RESID 57 (S): N 113.330 113.330 114.491 -1.161 RESID 57 (S): HA 4.370 4.370 4.313 0.057 RESID 57 (S): C 178.310 178.310 176.976 1.334 RESID 57 (S): CA 61.080 61.080 60.862 0.218 RESID 57 (S): CB 62.530 62.530 62.347 0.183 RESID 57 (S): H 8.470 8.470 8.366 0.104 RESID 58 (D): N 124.190 124.190 124.302 -0.112 RESID 58 (D): HA 4.296 4.296 4.330 -0.034 RESID 58 (D): C 177.400 177.400 177.338 0.062 RESID 58 (D): CA 57.180 57.180 56.601 0.579 RESID 58 (D): CB 40.100 40.100 40.171 -0.071 RESID 58 (D): H 7.930 7.930 7.646 0.284 RESID 59 (Y): N 115.510 115.510 116.238 -0.728 RESID 59 (Y): HA 4.670 4.670 4.493 0.177 RESID 59 (Y): C 174.700 174.700 174.705 -0.005 RESID 59 (Y): CA 58.250 58.250 57.937 0.313 RESID 59 (Y): CB 40.070 40.070 37.731 2.339 RESID 59 (Y): H 7.250 7.250 7.344 -0.094 RESID 60 (N): N 115.900 115.900 115.287 0.613 RESID 60 (N): HA 4.355 4.355 4.369 -0.014 RESID 60 (N): C 174.340 174.340 174.723 -0.383 RESID 60 (N): CA 54.120 54.120 54.202 -0.082 RESID 60 (N): CB 37.410 37.410 36.620 0.790 RESID 60 (N): H 8.150 8.150 7.654 0.495 RESID 61 (I): N 118.600 118.600 119.084 -0.484 RESID 61 (I): HA 3.393 3.393 3.982 -0.589 RESID 61 (I): C 174.610 174.610 175.310 -0.700 RESID 61 (I): CA 62.420 62.420 61.670 0.750 RESID 61 (I): CB 36.740 36.740 38.562 -1.822 RESID 61 (I): H 7.250 7.250 7.683 -0.433 RESID 62 (Q): N 124.740 124.740 125.446 -0.706 RESID 62 (Q): HA 4.506 4.506 4.775 -0.269 RESID 62 (Q): C 175.970 175.970 175.196 0.774 RESID 62 (Q): CA 53.660 53.660 53.621 0.039 RESID 62 (Q): CB 31.650 31.650 31.925 -0.275 RESID 62 (Q): H 7.610 7.610 7.986 -0.376 RESID 63 (K): N 120.300 120.300 121.135 -0.835 RESID 63 (K): HA 4.001 4.001 4.110 -0.109 RESID 63 (K): C 175.810 175.810 177.088 -1.278 RESID 63 (K): CA 57.790 57.790 57.582 0.208 RESID 63 (K): CB 32.650 32.650 32.261 0.389 RESID 63 (K): H 8.490 8.490 8.633 -0.143 RESID 64 (E): N 113.950 113.950 118.505 -4.555 RESID 64 (E): HA 3.465 3.465 3.371 0.094 RESID 64 (E): C 175.250 175.250 175.742 -0.492 RESID 64 (E): CA 57.890 57.890 57.834 0.056 RESID 64 (E): CB 25.900 25.900 29.116 -3.216 RESID 64 (E): H 9.280 9.280 8.827 0.453 RESID 65 (S): N 114.730 114.730 116.075 -1.345 RESID 65 (S): HA 4.640 4.640 4.179 0.461 RESID 65 (S): C 172.160 172.160 173.908 -1.748 RESID 65 (S): CA 60.890 60.890 60.999 -0.109 RESID 65 (S): CB 64.910 64.910 63.320 1.590 RESID 65 (S): H 7.670 7.670 7.508 0.162 RESID 66 (T): N 117.110 117.110 120.684 -3.574 RESID 66 (T): HA 5.270 5.270 4.895 0.375 RESID 66 (T): C 173.950 173.950 174.132 -0.182 RESID 66 (T): CA 62.340 62.340 61.995 0.346 RESID 66 (T): CB 70.080 70.080 69.872 0.208 RESID 66 (T): H 8.730 8.730 8.252 0.478 RESID 67 (L): N 127.110 127.110 127.124 -0.014 RESID 67 (L): HA 5.060 5.060 4.853 0.207 RESID 67 (L): C 175.770 175.770 175.587 0.183 RESID 67 (L): CA 53.900 53.900 53.482 0.418 RESID 67 (L): CB 44.260 44.260 44.234 0.026 RESID 67 (L): H 9.410 9.410 9.047 0.363 RESID 68 (H): N 118.380 118.380 119.832 -1.452 RESID 68 (H): HA 5.240 5.240 5.551 -0.311 RESID 68 (H): C 173.150 173.150 174.163 -1.013 RESID 68 (H): CA 55.000 55.000 55.144 -0.144 RESID 68 (H): CB 30.530 30.530 32.282 -1.752 RESID 68 (H): H 9.230 9.230 9.084 0.146 RESID 69 (L): N 124.460 124.460 127.964 -3.504 RESID 69 (L): HA 5.190 5.190 5.072 0.118 RESID 69 (L): C 175.270 175.270 174.272 0.998 RESID 69 (L): CA 53.890 53.890 53.689 0.201 RESID 69 (L): CB 44.380 44.380 44.632 -0.252 RESID 69 (L): H 8.340 8.340 8.648 -0.308 RESID 70 (V): N 126.940 126.940 122.264 4.676 RESID 70 (V): HA 4.350 4.350 4.687 -0.337 RESID 70 (V): C 174.000 174.000 173.558 0.442 RESID 70 (V): CA 60.800 60.800 59.722 1.078 RESID 70 (V): CB 34.910 34.910 35.787 -0.877 RESID 70 (V): H 9.200 9.200 8.963 0.237 RESID 71 (L): N 123.130 123.130 122.555 0.575 RESID 71 (L): HA 5.060 5.060 4.969 0.091 RESID 71 (L): C 177.830 177.830 177.609 0.221 RESID 71 (L): CA 53.940 53.940 52.955 0.985 RESID 71 (L): CB 42.850 42.850 43.055 -0.205 RESID 71 (L): H 8.120 8.120 8.370 -0.250 RESID 72 (R): N 123.490 123.490 121.491 1.999 RESID 72 (R): HA 4.301 4.301 4.333 -0.032 RESID 72 (R): C 175.350 175.350 176.334 -0.984 RESID 72 (R): CA 55.610 55.610 56.316 -0.706 RESID 72 (R): CB 31.350 31.350 30.902 0.448 RESID 72 (R): H 8.580 8.580 8.416 0.164 N HA C CA CB H RESID 3 (I): -4.088 -0.170 -0.686 0.495 0.754 0.231 RESID 4 (F): -2.318 0.304 -0.173 -0.109 -0.058 0.015 RESID 5 (V): -0.914 -0.008 0.294 -0.665 0.373 -0.008 RESID 6 (K): -1.311 0.043 0.797 0.300 -0.724 -0.442 RESID 7 (T): -2.237 0.392 0.591 -1.055 0.303 -0.105 RESID 8 (L): -1.631 -0.013 1.157 0.201 0.156 0.248 RESID 9 (T): -3.780 0.073 0.158 -0.143 0.085 0.148 RESID 10 (G): -1.833 ----- -0.036 -0.031 ----- -0.199 RESID 11 (K): 1.257 -0.087 0.692 0.796 -0.419 -0.638 RESID 12 (T): 1.536 -0.016 -0.014 1.048 0.120 0.378 RESID 13 (I): 2.250 -0.109 0.173 0.782 0.531 0.269 RESID 14 (T): 0.517 -0.041 0.145 -0.011 -0.258 0.179 RESID 15 (L): -3.132 0.082 -0.436 -1.561 0.577 0.132 RESID 16 (E): -2.197 -0.465 -0.368 -0.356 -0.641 -0.374 RESID 17 (V): -1.363 -0.034 -0.344 -0.492 1.211 0.365 RESID 18 (E): -1.723 0.242 0.942 -0.121 -0.318 -0.428 RESID 19 (P): ----- -0.149 -2.089 0.123 0.109 ----- RESID 20 (S): -6.491 0.029 0.075 -1.575 0.763 -1.057 RESID 21 (D): -1.230 -0.040 0.703 1.034 -0.555 -0.008 RESID 22 (T): -4.595 0.165 0.178 -2.704 0.532 -0.368 RESID 23 (I): -2.180 -0.116 1.289 -0.958 -1.918 0.164 RESID 24 (E): 0.192 0.049 0.355 0.001 -1.172 1.819 RESID 25 (N): 2.374 0.107 0.487 -0.382 -0.215 0.267 RESID 26 (V): 1.638 -0.178 0.066 1.092 -0.487 -0.000 RESID 27 (K): -1.383 0.493 1.239 -0.383 1.516 0.330 RESID 28 (A): 1.745 0.110 0.754 0.235 -0.599 -0.365 RESID 29 (K): 1.016 0.176 0.951 0.359 0.926 0.246 RESID 30 (I): 0.616 -0.145 0.976 1.237 -0.946 0.531 RESID 31 (Q): 2.296 -0.250 0.758 0.798 -0.973 0.420 RESID 32 (D): 1.559 -0.101 -0.454 0.814 -0.299 -0.016 RESID 33 (K): -3.392 0.054 -0.152 -0.221 0.388 0.021 RESID 34 (E): -0.937 0.134 1.145 -0.596 1.740 0.644 RESID 35 (G): -0.999 ----- -0.180 -0.115 ----- 0.213 RESID 36 (I): -1.233 0.177 -0.740 -0.177 2.037 -1.375 RESID 37 (P): ----- -0.079 1.006 0.489 0.776 ----- RESID 38 (P): ----- -0.061 -0.199 0.538 0.936 ----- RESID 39 (D): -2.783 0.098 -1.206 -1.333 -1.157 -0.136 RESID 40 (Q): -1.013 0.222 -1.558 -1.519 0.323 -0.234 RESID 41 (Q): -1.977 0.165 0.953 -0.516 3.261 0.032 RESID 42 (R): -3.922 -0.127 -0.004 -0.061 -0.281 0.168 RESID 43 (L): -4.404 ----- -0.486 -0.610 1.944 -0.053 RESID 44 (I): 2.970 -0.244 2.429 0.329 -0.099 -0.062 RESID 45 (F): -1.140 0.011 -0.123 -0.436 0.835 0.172 RESID 46 (A): 4.470 0.214 -0.470 -0.246 -0.215 0.486 RESID 47 (G): -1.430 ----- -0.074 0.737 ----- -0.100 RESID 48 (K): 0.348 -0.007 -0.382 -0.451 -0.331 0.081 RESID 49 (Q): -3.775 -0.185 0.008 -0.228 -0.537 -0.022 RESID 50 (L): -3.919 0.116 0.670 -0.109 -0.099 0.219 RESID 51 (E): 0.501 -0.108 -0.905 0.890 -1.640 0.372 RESID 52 (D): -1.754 -0.201 -0.435 -0.098 0.058 -0.658 RESID 53 (G): 1.554 ----- 0.134 0.729 ----- 1.166 RESID 54 (R): -0.546 0.034 -0.223 -0.515 0.238 0.118 RESID 55 (T): -1.804 0.081 0.657 0.270 0.154 -0.479 RESID 56 (L): -2.889 -0.101 2.118 0.656 -1.504 -0.776 RESID 57 (S): -1.161 0.057 1.334 0.218 0.183 0.104 RESID 58 (D): -0.112 -0.034 0.062 0.579 -0.071 0.284 RESID 59 (Y): -0.728 0.177 -0.005 0.313 2.339 -0.094 RESID 60 (N): 0.613 -0.014 -0.383 -0.082 0.790 0.495 RESID 61 (I): -0.484 -0.589 -0.700 0.750 -1.822 -0.433 RESID 62 (Q): -0.706 -0.269 0.774 0.039 -0.275 -0.376 RESID 63 (K): -0.835 -0.109 -1.278 0.208 0.389 -0.143 RESID 64 (E): -4.555 0.094 -0.492 0.056 -3.216 0.453 RESID 65 (S): -1.345 0.461 -1.748 -0.109 1.590 0.162 RESID 66 (T): -3.574 0.375 -0.182 0.346 0.208 0.478 RESID 67 (L): -0.014 0.207 0.183 0.418 0.026 0.363 RESID 68 (H): -1.452 -0.311 -1.013 -0.144 -1.752 0.146 RESID 69 (L): -3.504 0.118 0.998 0.201 -0.252 -0.308 RESID 70 (V): 4.676 -0.337 0.442 1.078 -0.877 0.237 RESID 71 (L): 0.575 0.091 0.221 0.985 -0.205 -0.250 RESID 72 (R): 1.999 -0.032 -0.984 -0.706 0.448 0.164 DATA CS_STAT_INFO N RMS: 2.405 ppm Count: 68 Average Difference: 0.960 +/- 2.222 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 74 Average Difference: -0.038 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 71 Average Difference: -0.126 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 0.721 ppm Count: 71 Average Difference: -0.013 +/- 0.726 ppm DATA CS_STAT_INFO CB RMS: 1.050 ppm Count: 67 Average Difference: -0.037 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 68 Average Difference: -0.048 +/- 0.459 ppm ############################################################################ For conformer 296: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.856 2.364 RESID 2 (Q): HA 5.249 5.249 5.373 -0.124 RESID 2 (Q): C 175.920 175.920 176.030 -0.110 RESID 2 (Q): CA 55.080 55.080 54.789 0.291 RESID 2 (Q): CB 30.760 30.760 30.019 0.741 RESID 2 (Q): H 8.900 8.900 8.395 0.505 RESID 3 (I): N 115.340 115.340 116.770 -1.430 RESID 3 (I): HA 4.213 4.213 4.396 -0.183 RESID 3 (I): C 172.450 172.450 173.428 -0.978 RESID 3 (I): CA 59.570 59.570 58.918 0.652 RESID 3 (I): CB 42.210 42.210 41.656 0.554 RESID 3 (I): H 8.320 8.320 8.273 0.047 RESID 4 (F): N 118.110 118.110 118.118 -0.008 RESID 4 (F): HA 5.630 5.630 5.488 0.142 RESID 4 (F): C 175.320 175.320 174.754 0.566 RESID 4 (F): CA 55.210 55.210 55.540 -0.330 RESID 4 (F): CB 41.480 41.480 42.669 -1.189 RESID 4 (F): H 8.610 8.610 8.389 0.221 RESID 5 (V): N 121.000 121.000 122.007 -1.007 RESID 5 (V): HA 4.725 4.725 4.916 -0.191 RESID 5 (V): C 174.870 174.870 174.426 0.444 RESID 5 (V): CA 60.620 60.620 61.142 -0.522 RESID 5 (V): CB 34.230 34.230 34.816 -0.586 RESID 5 (V): H 9.300 9.300 9.238 0.062 RESID 6 (K): N 127.520 127.520 129.610 -2.090 RESID 6 (K): HA 5.367 5.367 5.210 0.157 RESID 6 (K): C 177.140 177.140 175.377 1.763 RESID 6 (K): CA 54.520 54.520 53.311 1.209 RESID 6 (K): CB 35.050 35.050 34.773 0.277 RESID 6 (K): H 8.820 8.820 8.965 -0.145 RESID 7 (T): N 115.400 115.400 118.397 -2.997 RESID 7 (T): HA 4.970 4.970 4.888 0.082 RESID 7 (T): C 176.910 176.910 176.080 0.830 RESID 7 (T): CA 60.470 60.470 60.413 0.057 RESID 7 (T): CB 70.630 70.630 70.554 0.076 RESID 7 (T): H 8.730 8.730 8.882 -0.152 RESID 8 (L): N 121.330 121.330 124.774 -3.444 RESID 8 (L): HA 4.310 4.310 4.358 -0.048 RESID 8 (L): C 178.800 178.800 177.790 1.010 RESID 8 (L): CA 57.580 57.580 57.398 0.182 RESID 8 (L): CB 41.970 41.970 42.328 -0.358 RESID 8 (L): H 9.100 9.100 8.727 0.373 RESID 9 (T): N 105.590 105.590 108.349 -2.759 RESID 9 (T): HA 4.428 4.428 4.388 0.040 RESID 9 (T): C 175.520 175.520 175.593 -0.073 RESID 9 (T): CA 61.400 61.400 61.565 -0.165 RESID 9 (T): CB 69.140 69.140 69.672 -0.532 RESID 9 (T): H 7.630 7.630 7.527 0.103 RESID 10 (G): N 108.890 108.890 111.137 -2.247 RESID 10 (G): C 174.070 174.070 174.030 0.040 RESID 10 (G): CA 45.460 45.460 44.885 0.575 RESID 10 (G): H 7.810 7.810 8.147 -0.337 RESID 11 (K): N 121.600 121.600 122.387 -0.787 RESID 11 (K): HA 4.361 4.361 4.335 0.026 RESID 11 (K): C 175.940 175.940 175.401 0.539 RESID 11 (K): CA 56.280 56.280 56.658 -0.378 RESID 11 (K): CB 33.200 33.200 33.395 -0.195 RESID 11 (K): H 7.280 7.280 7.859 -0.579 RESID 12 (T): N 120.440 120.440 120.841 -0.401 RESID 12 (T): HA 5.046 5.046 4.807 0.239 RESID 12 (T): C 174.320 174.320 174.142 0.178 RESID 12 (T): CA 62.390 62.390 61.974 0.416 RESID 12 (T): CB 69.910 69.910 69.433 0.477 RESID 12 (T): H 8.650 8.650 8.338 0.312 RESID 13 (I): N 127.110 127.110 128.242 -1.132 RESID 13 (I): HA 4.544 4.544 4.376 0.168 RESID 13 (I): C 175.220 175.220 175.244 -0.024 RESID 13 (I): CA 59.980 59.980 60.504 -0.524 RESID 13 (I): CB 40.950 40.950 40.211 0.739 RESID 13 (I): H 9.450 9.450 8.951 0.499 RESID 14 (T): N 121.520 121.520 122.640 -1.120 RESID 14 (T): HA 4.964 4.964 4.961 0.003 RESID 14 (T): C 173.790 173.790 173.313 0.477 RESID 14 (T): CA 61.940 61.940 61.932 0.008 RESID 14 (T): CB 69.650 69.650 69.948 -0.298 RESID 14 (T): H 8.710 8.710 8.572 0.138 RESID 15 (L): N 124.800 124.800 124.254 0.546 RESID 15 (L): HA 4.780 4.780 4.793 -0.013 RESID 15 (L): C 174.670 174.670 175.355 -0.685 RESID 15 (L): CA 52.830 52.830 53.532 -0.702 RESID 15 (L): CB 47.070 47.070 45.828 1.242 RESID 15 (L): H 8.710 8.710 8.177 0.533 RESID 16 (E): N 122.160 122.160 124.843 -2.683 RESID 16 (E): HA 4.917 4.917 5.038 -0.121 RESID 16 (E): C 175.860 175.860 175.861 -0.001 RESID 16 (E): CA 54.820 54.820 55.484 -0.664 RESID 16 (E): CB 29.450 29.450 30.893 -1.443 RESID 16 (E): H 8.140 8.140 8.694 -0.554 RESID 17 (V): N 117.210 117.210 121.034 -3.824 RESID 17 (V): HA 4.714 4.714 4.934 -0.220 RESID 17 (V): C 174.160 174.160 174.885 -0.725 RESID 17 (V): CA 58.430 58.430 58.651 -0.221 RESID 17 (V): CB 36.400 36.400 35.344 1.056 RESID 17 (V): H 8.900 8.900 8.852 0.048 RESID 18 (E): N 118.990 118.990 120.572 -1.582 RESID 18 (E): HA 5.079 5.079 4.794 0.285 RESID 18 (E): C 176.160 176.160 175.568 0.592 RESID 18 (E): CA 52.720 52.720 52.685 0.035 RESID 18 (E): CB 30.310 30.310 30.308 0.002 RESID 18 (E): H 8.640 8.640 8.699 -0.059 RESID 19 (P): HA 4.141 4.141 4.345 -0.204 RESID 19 (P): C 175.310 175.310 176.922 -1.612 RESID 19 (P): CA 65.470 65.470 65.189 0.281 RESID 19 (P): CB 31.950 31.950 32.040 -0.090 RESID 20 (S): N 103.400 103.400 109.788 -6.388 RESID 20 (S): HA 4.370 4.370 4.395 -0.025 RESID 20 (S): C 174.660 174.660 174.385 0.275 RESID 20 (S): CA 57.400 57.400 57.621 -0.221 RESID 20 (S): CB 63.370 63.370 62.720 0.650 RESID 20 (S): H 7.040 7.040 8.165 -1.125 RESID 21 (D): N 123.480 123.480 124.887 -1.407 RESID 21 (D): HA 4.695 4.695 4.707 -0.012 RESID 21 (D): C 176.360 176.360 175.583 0.777 RESID 21 (D): CA 55.700 55.700 55.080 0.620 RESID 21 (D): CB 40.800 40.800 41.465 -0.665 RESID 21 (D): H 8.030 8.030 7.754 0.276 RESID 22 (T): N 108.800 108.800 113.141 -4.341 RESID 22 (T): HA 4.920 4.920 4.917 0.003 RESID 22 (T): C 176.750 176.750 176.353 0.397 RESID 22 (T): CA 59.690 59.690 60.673 -0.983 RESID 22 (T): CB 71.200 71.200 71.141 0.059 RESID 22 (T): H 7.900 7.900 8.135 -0.235 RESID 23 (I): N 121.190 121.190 122.461 -1.271 RESID 23 (I): HA 3.657 3.657 3.805 -0.148 RESID 23 (I): C 179.040 179.040 177.732 1.308 RESID 23 (I): CA 62.260 62.260 62.386 -0.126 RESID 23 (I): CB 34.350 34.350 36.149 -1.799 RESID 23 (I): H 8.560 8.560 8.711 -0.151 RESID 24 (E): N 120.830 120.830 121.751 -0.921 RESID 24 (E): HA 3.917 3.917 3.816 0.101 RESID 24 (E): C 178.640 178.640 178.262 0.378 RESID 24 (E): CA 60.220 60.220 60.327 -0.107 RESID 24 (E): CB 28.280 28.280 29.462 -1.182 RESID 24 (E): H 9.760 9.760 8.491 1.269 RESID 25 (N): N 120.570 120.570 117.842 2.728 RESID 25 (N): HA 4.525 4.525 4.457 0.068 RESID 25 (N): C 178.380 178.380 177.918 0.462 RESID 25 (N): CA 56.060 56.060 56.260 -0.200 RESID 25 (N): CB 38.450 38.450 38.765 -0.315 RESID 25 (N): H 7.920 7.920 7.839 0.081 RESID 26 (V): N 121.710 121.710 120.272 1.438 RESID 26 (V): HA 3.397 3.397 3.611 -0.214 RESID 26 (V): C 177.950 177.950 177.701 0.249 RESID 26 (V): CA 67.660 67.660 66.414 1.246 RESID 26 (V): CB 30.840 30.840 31.598 -0.757 RESID 26 (V): H 8.070 8.070 8.286 -0.216 RESID 27 (K): N 118.860 118.860 120.658 -1.798 RESID 27 (K): HA 4.580 4.580 4.135 0.445 RESID 27 (K): C 180.550 180.550 179.266 1.284 RESID 27 (K): CA 59.250 59.250 59.731 -0.481 RESID 27 (K): CB 33.730 33.730 32.245 1.485 RESID 27 (K): H 8.560 8.560 8.306 0.254 RESID 28 (A): N 123.440 123.440 122.214 1.226 RESID 28 (A): HA 4.160 4.160 4.063 0.097 RESID 28 (A): C 180.300 180.300 179.226 1.074 RESID 28 (A): CA 55.370 55.370 55.124 0.246 RESID 28 (A): CB 17.710 17.710 18.376 -0.666 RESID 28 (A): H 8.060 8.060 8.243 -0.183 RESID 29 (K): N 119.940 119.940 118.447 1.493 RESID 29 (K): HA 4.207 4.207 4.031 0.176 RESID 29 (K): C 180.320 180.320 179.006 1.314 RESID 29 (K): CA 59.650 59.650 59.163 0.487 RESID 29 (K): CB 33.290 33.290 32.458 0.832 RESID 29 (K): H 7.850 7.850 7.836 0.014 RESID 30 (I): N 121.080 121.080 119.624 1.456 RESID 30 (I): HA 3.507 3.507 3.650 -0.143 RESID 30 (I): C 178.310 178.310 177.241 1.069 RESID 30 (I): CA 66.150 66.150 65.022 1.129 RESID 30 (I): CB 36.800 36.800 37.982 -1.182 RESID 30 (I): H 8.280 8.280 7.998 0.282 RESID 31 (Q): N 123.490 123.490 120.729 2.761 RESID 31 (Q): HA 3.829 3.829 3.883 -0.054 RESID 31 (Q): C 178.890 178.890 178.246 0.644 RESID 31 (Q): CA 60.000 60.000 59.557 0.443 RESID 31 (Q): CB 27.720 27.720 28.440 -0.720 RESID 31 (Q): H 8.580 8.580 7.866 0.714 RESID 32 (D): N 119.360 119.360 118.047 1.313 RESID 32 (D): HA 4.354 4.354 4.457 -0.103 RESID 32 (D): C 177.250 177.250 177.309 -0.059 RESID 32 (D): CA 57.190 57.190 56.258 0.932 RESID 32 (D): CB 40.580 40.580 40.642 -0.062 RESID 32 (D): H 8.010 8.010 8.030 -0.020 RESID 33 (K): N 115.130 115.130 117.462 -2.332 RESID 33 (K): HA 4.337 4.337 4.447 -0.110 RESID 33 (K): C 177.870 177.870 177.635 0.235 RESID 33 (K): CA 58.050 58.050 57.807 0.243 RESID 33 (K): CB 34.170 34.170 34.465 -0.295 RESID 33 (K): H 7.430 7.430 7.472 -0.042 RESID 34 (E): N 113.870 113.870 114.948 -1.078 RESID 34 (E): HA 4.625 4.625 4.440 0.185 RESID 34 (E): C 177.840 177.840 177.547 0.293 RESID 34 (E): CA 55.170 55.170 55.899 -0.729 RESID 34 (E): CB 32.660 32.660 31.156 1.504 RESID 34 (E): H 8.740 8.740 8.269 0.471 RESID 35 (G): N 108.650 108.650 109.989 -1.339 RESID 35 (G): C 173.960 173.960 174.210 -0.250 RESID 35 (G): CA 46.080 46.080 46.070 0.010 RESID 35 (G): H 8.530 8.530 8.371 0.159 RESID 36 (I): N 119.880 119.880 121.736 -1.856 RESID 36 (I): HA 4.445 4.445 4.236 0.209 RESID 36 (I): C 173.590 173.590 174.700 -1.110 RESID 36 (I): CA 57.750 57.750 57.895 -0.145 RESID 36 (I): CB 40.580 40.580 38.582 1.998 RESID 36 (I): H 6.150 6.150 7.557 -1.407 RESID 37 (P): HA 4.634 4.634 4.559 0.075 RESID 37 (P): C 176.940 176.940 176.132 0.808 RESID 37 (P): CA 61.660 61.660 61.636 0.024 RESID 37 (P): CB 31.850 31.850 31.375 0.475 RESID 38 (P): HA 4.117 4.117 4.123 -0.006 RESID 38 (P): C 178.320 178.320 178.635 -0.315 RESID 38 (P): CA 66.260 66.260 66.074 0.186 RESID 38 (P): CB 32.890 32.890 31.831 1.059 RESID 39 (D): N 113.380 113.380 114.096 -0.716 RESID 39 (D): HA 4.430 4.430 4.413 0.017 RESID 39 (D): C 177.090 177.090 177.004 0.086 RESID 39 (D): CA 55.640 55.640 56.132 -0.492 RESID 39 (D): CB 39.540 39.540 40.196 -0.656 RESID 39 (D): H 8.550 8.550 8.565 -0.015 RESID 40 (Q): N 116.780 116.780 116.164 0.616 RESID 40 (Q): HA 4.464 4.464 4.313 0.151 RESID 40 (Q): C 175.380 175.380 175.949 -0.569 RESID 40 (Q): CA 55.640 55.640 55.566 0.074 RESID 40 (Q): CB 30.140 30.140 29.164 0.976 RESID 40 (Q): H 7.820 7.820 7.933 -0.113 RESID 41 (Q): N 117.720 117.720 119.665 -1.945 RESID 41 (Q): HA 4.244 4.244 4.570 -0.326 RESID 41 (Q): C 176.300 176.300 175.279 1.021 RESID 41 (Q): CA 56.470 56.470 55.965 0.505 RESID 41 (Q): CB 31.650 31.650 30.200 1.450 RESID 41 (Q): H 7.480 7.480 7.852 -0.372 RESID 42 (R): N 122.680 122.680 122.543 0.137 RESID 42 (R): HA 4.500 4.500 4.618 -0.118 RESID 42 (R): C 174.050 174.050 174.419 -0.369 RESID 42 (R): CA 55.050 55.050 55.141 -0.091 RESID 42 (R): CB 31.750 31.750 32.201 -0.451 RESID 42 (R): H 8.530 8.530 8.377 0.153 RESID 43 (L): N 124.040 124.040 125.946 -1.906 RESID 43 (L): C 175.290 175.290 175.860 -0.570 RESID 43 (L): CA 52.980 52.980 54.524 -1.544 RESID 43 (L): CB 45.790 45.790 43.632 2.158 RESID 43 (L): H 8.820 8.820 8.838 -0.018 RESID 44 (I): N 121.920 121.920 123.310 -1.390 RESID 44 (I): HA 4.992 4.992 4.990 0.002 RESID 44 (I): C 176.060 176.060 174.764 1.296 RESID 44 (I): CA 58.980 58.980 60.406 -1.426 RESID 44 (I): CB 41.420 41.420 39.916 1.504 RESID 44 (I): H 9.030 9.030 9.105 -0.075 RESID 45 (F): N 125.390 125.390 128.896 -3.506 RESID 45 (F): HA 5.045 5.045 5.018 0.027 RESID 45 (F): C 174.470 174.470 174.998 -0.528 RESID 45 (F): CA 57.020 57.020 55.604 1.416 RESID 45 (F): CB 43.760 43.760 42.664 1.096 RESID 45 (F): H 8.830 8.830 8.766 0.064 RESID 46 (A): N 132.200 132.200 130.229 1.971 RESID 46 (A): HA 3.690 3.690 3.760 -0.070 RESID 46 (A): C 177.290 177.290 177.484 -0.194 RESID 46 (A): CA 52.540 52.540 52.559 -0.019 RESID 46 (A): CB 16.570 16.570 16.259 0.311 RESID 46 (A): H 8.810 8.810 8.991 -0.181 RESID 47 (G): N 102.340 102.340 103.541 -1.201 RESID 47 (G): C 173.810 173.810 174.603 -0.793 RESID 47 (G): CA 45.350 45.350 45.404 -0.054 RESID 47 (G): H 8.130 8.130 8.540 -0.410 RESID 48 (K): N 121.570 121.570 121.058 0.512 RESID 48 (K): HA 4.622 4.622 4.638 -0.016 RESID 48 (K): C 174.700 174.700 175.279 -0.579 RESID 48 (K): CA 54.550 54.550 54.250 0.300 RESID 48 (K): CB 34.530 34.530 34.178 0.352 RESID 48 (K): H 7.980 7.980 7.948 0.032 RESID 49 (Q): N 122.410 122.410 121.955 0.455 RESID 49 (Q): HA 4.560 4.560 4.892 -0.332 RESID 49 (Q): C 175.670 175.670 175.904 -0.234 RESID 49 (Q): CA 55.740 55.740 55.475 0.265 RESID 49 (Q): CB 29.000 29.000 29.585 -0.585 RESID 49 (Q): H 8.600 8.600 8.492 0.108 RESID 50 (L): N 125.520 125.520 128.058 -2.538 RESID 50 (L): HA 4.090 4.090 4.545 -0.455 RESID 50 (L): C 176.660 176.660 176.579 0.081 RESID 50 (L): CA 54.240 54.240 53.987 0.253 RESID 50 (L): CB 41.570 41.570 42.471 -0.901 RESID 50 (L): H 8.530 8.530 8.540 -0.010 RESID 51 (E): N 122.940 122.940 122.360 0.580 RESID 51 (E): HA 4.488 4.488 4.506 -0.018 RESID 51 (E): C 175.870 175.870 176.836 -0.966 RESID 51 (E): CA 55.960 55.960 55.695 0.265 RESID 51 (E): CB 31.570 31.570 31.462 0.107 RESID 51 (E): H 8.400 8.400 8.189 0.211 RESID 52 (D): N 120.030 120.030 125.179 -5.149 RESID 52 (D): HA 4.359 4.359 4.414 -0.055 RESID 52 (D): C 177.330 177.330 177.866 -0.536 RESID 52 (D): CA 56.960 56.960 57.626 -0.666 RESID 52 (D): CB 40.850 40.850 40.697 0.153 RESID 52 (D): H 8.160 8.160 8.792 -0.632 RESID 53 (G): N 106.660 106.660 105.409 1.251 RESID 53 (G): C 174.870 174.870 174.529 0.341 RESID 53 (G): CA 45.170 45.170 45.222 -0.052 RESID 53 (G): H 9.390 9.390 8.583 0.807 RESID 54 (R): N 119.050 119.050 120.175 -1.125 RESID 54 (R): HA 4.695 4.695 4.710 -0.015 RESID 54 (R): C 175.350 175.350 175.309 0.041 RESID 54 (R): CA 54.390 54.390 54.187 0.203 RESID 54 (R): CB 32.650 32.650 32.593 0.057 RESID 54 (R): H 7.460 7.460 7.515 -0.055 RESID 55 (T): N 108.400 108.400 111.595 -3.195 RESID 55 (T): HA 5.240 5.240 5.143 0.097 RESID 55 (T): C 176.560 176.560 176.090 0.470 RESID 55 (T): CA 59.690 59.690 59.514 0.176 RESID 55 (T): CB 72.260 72.260 71.771 0.489 RESID 55 (T): H 8.730 8.730 8.841 -0.111 RESID 56 (L): N 117.920 117.920 121.323 -3.403 RESID 56 (L): HA 4.060 4.060 3.985 0.075 RESID 56 (L): C 180.810 180.810 178.955 1.855 RESID 56 (L): CA 58.710 58.710 58.575 0.135 RESID 56 (L): CB 40.370 40.370 41.404 -1.034 RESID 56 (L): H 8.140 8.140 8.942 -0.802 RESID 57 (S): N 113.330 113.330 113.927 -0.597 RESID 57 (S): HA 4.370 4.370 4.291 0.079 RESID 57 (S): C 178.310 178.310 177.063 1.247 RESID 57 (S): CA 61.080 61.080 61.364 -0.284 RESID 57 (S): CB 62.530 62.530 62.370 0.160 RESID 57 (S): H 8.470 8.470 8.111 0.359 RESID 58 (D): N 124.190 124.190 123.301 0.889 RESID 58 (D): HA 4.296 4.296 4.324 -0.028 RESID 58 (D): C 177.400 177.400 177.757 -0.357 RESID 58 (D): CA 57.180 57.180 57.128 0.052 RESID 58 (D): CB 40.100 40.100 40.364 -0.264 RESID 58 (D): H 7.930 7.930 7.919 0.011 RESID 59 (Y): N 115.510 115.510 115.473 0.037 RESID 59 (Y): HA 4.670 4.670 4.522 0.148 RESID 59 (Y): C 174.700 174.700 175.829 -1.129 RESID 59 (Y): CA 58.250 58.250 57.585 0.665 RESID 59 (Y): CB 40.070 40.070 38.047 2.023 RESID 59 (Y): H 7.250 7.250 7.063 0.187 RESID 60 (N): N 115.900 115.900 118.636 -2.736 RESID 60 (N): HA 4.355 4.355 4.394 -0.039 RESID 60 (N): C 174.340 174.340 174.652 -0.312 RESID 60 (N): CA 54.120 54.120 54.291 -0.171 RESID 60 (N): CB 37.410 37.410 37.154 0.256 RESID 60 (N): H 8.150 8.150 8.222 -0.072 RESID 61 (I): N 118.600 118.600 119.611 -1.011 RESID 61 (I): HA 3.393 3.393 3.911 -0.518 RESID 61 (I): C 174.610 174.610 175.209 -0.599 RESID 61 (I): CA 62.420 62.420 61.728 0.692 RESID 61 (I): CB 36.740 36.740 37.706 -0.966 RESID 61 (I): H 7.250 7.250 8.356 -1.106 RESID 62 (Q): N 124.740 124.740 125.352 -0.612 RESID 62 (Q): HA 4.506 4.506 4.849 -0.343 RESID 62 (Q): C 175.970 175.970 175.245 0.725 RESID 62 (Q): CA 53.660 53.660 53.134 0.526 RESID 62 (Q): CB 31.650 31.650 31.577 0.073 RESID 62 (Q): H 7.610 7.610 8.045 -0.435 RESID 63 (K): N 120.300 120.300 122.269 -1.969 RESID 63 (K): HA 4.001 4.001 4.032 -0.031 RESID 63 (K): C 175.810 175.810 176.948 -1.138 RESID 63 (K): CA 57.790 57.790 58.160 -0.370 RESID 63 (K): CB 32.650 32.650 32.395 0.255 RESID 63 (K): H 8.490 8.490 8.556 -0.066 RESID 64 (E): N 113.950 113.950 120.081 -6.131 RESID 64 (E): HA 3.465 3.465 3.984 -0.519 RESID 64 (E): C 175.250 175.250 176.189 -0.939 RESID 64 (E): CA 57.890 57.890 57.563 0.327 RESID 64 (E): CB 25.900 25.900 28.609 -2.709 RESID 64 (E): H 9.280 9.280 8.764 0.516 RESID 65 (S): N 114.730 114.730 116.793 -2.063 RESID 65 (S): HA 4.640 4.640 4.509 0.131 RESID 65 (S): C 172.160 172.160 173.569 -1.409 RESID 65 (S): CA 60.890 60.890 60.813 0.077 RESID 65 (S): CB 64.910 64.910 63.863 1.047 RESID 65 (S): H 7.670 7.670 7.648 0.022 RESID 66 (T): N 117.110 117.110 120.276 -3.166 RESID 66 (T): HA 5.270 5.270 5.313 -0.043 RESID 66 (T): C 173.950 173.950 174.247 -0.297 RESID 66 (T): CA 62.340 62.340 62.111 0.229 RESID 66 (T): CB 70.080 70.080 69.828 0.252 RESID 66 (T): H 8.730 8.730 8.403 0.327 RESID 67 (L): N 127.110 127.110 127.955 -0.845 RESID 67 (L): HA 5.060 5.060 4.977 0.083 RESID 67 (L): C 175.770 175.770 175.661 0.109 RESID 67 (L): CA 53.900 53.900 53.995 -0.095 RESID 67 (L): CB 44.260 44.260 44.524 -0.264 RESID 67 (L): H 9.410 9.410 9.304 0.106 RESID 68 (H): N 118.380 118.380 120.251 -1.871 RESID 68 (H): HA 5.240 5.240 5.352 -0.112 RESID 68 (H): C 173.150 173.150 173.851 -0.701 RESID 68 (H): CA 55.000 55.000 54.528 0.472 RESID 68 (H): CB 30.530 30.530 32.983 -2.453 RESID 68 (H): H 9.230 9.230 8.743 0.487 RESID 69 (L): N 124.460 124.460 128.889 -4.429 RESID 69 (L): HA 5.190 5.190 5.207 -0.017 RESID 69 (L): C 175.270 175.270 174.199 1.071 RESID 69 (L): CA 53.890 53.890 53.697 0.193 RESID 69 (L): CB 44.380 44.380 44.931 -0.551 RESID 69 (L): H 8.340 8.340 8.671 -0.331 RESID 70 (V): N 126.940 126.940 125.903 1.037 RESID 70 (V): HA 4.350 4.350 4.400 -0.050 RESID 70 (V): C 174.000 174.000 174.679 -0.679 RESID 70 (V): CA 60.800 60.800 60.782 0.018 RESID 70 (V): CB 34.910 34.910 34.905 0.005 RESID 70 (V): H 9.200 9.200 8.848 0.352 RESID 71 (L): N 123.130 123.130 123.954 -0.824 RESID 71 (L): HA 5.060 5.060 5.092 -0.032 RESID 71 (L): C 177.830 177.830 177.235 0.595 RESID 71 (L): CA 53.940 53.940 52.585 1.355 RESID 71 (L): CB 42.850 42.850 43.226 -0.376 RESID 71 (L): H 8.120 8.120 8.340 -0.220 RESID 72 (R): N 123.490 123.490 122.781 0.709 RESID 72 (R): HA 4.301 4.301 4.431 -0.130 RESID 72 (R): C 175.350 175.350 175.153 0.197 RESID 72 (R): CA 55.610 55.610 55.577 0.033 RESID 72 (R): CB 31.350 31.350 31.074 0.276 RESID 72 (R): H 8.580 8.580 8.527 0.053 N HA C CA CB H RESID 3 (I): -1.430 -0.183 -0.978 0.652 0.554 0.047 RESID 4 (F): -0.008 0.142 0.566 -0.330 -1.189 0.221 RESID 5 (V): -1.007 -0.191 0.444 -0.522 -0.586 0.062 RESID 6 (K): -2.090 0.157 1.763 1.209 0.277 -0.145 RESID 7 (T): -2.997 0.082 0.830 0.057 0.076 -0.152 RESID 8 (L): -3.444 -0.048 1.010 0.182 -0.358 0.373 RESID 9 (T): -2.759 0.040 -0.073 -0.165 -0.532 0.103 RESID 10 (G): -2.247 ----- 0.040 0.575 ----- -0.337 RESID 11 (K): -0.787 0.026 0.539 -0.378 -0.195 -0.579 RESID 12 (T): -0.401 0.239 0.178 0.416 0.477 0.312 RESID 13 (I): -1.132 0.168 -0.024 -0.524 0.739 0.499 RESID 14 (T): -1.120 0.003 0.477 0.008 -0.298 0.138 RESID 15 (L): 0.546 -0.013 -0.685 -0.702 1.242 0.533 RESID 16 (E): -2.683 -0.121 -0.001 -0.664 -1.443 -0.554 RESID 17 (V): -3.824 -0.220 -0.725 -0.221 1.056 0.048 RESID 18 (E): -1.582 0.285 0.592 0.035 0.002 -0.059 RESID 19 (P): ----- -0.204 -1.612 0.281 -0.090 ----- RESID 20 (S): -6.388 -0.025 0.275 -0.221 0.650 -1.125 RESID 21 (D): -1.407 -0.012 0.777 0.620 -0.665 0.276 RESID 22 (T): -4.341 0.003 0.397 -0.983 0.059 -0.235 RESID 23 (I): -1.271 -0.148 1.308 -0.126 -1.799 -0.151 RESID 24 (E): -0.921 0.101 0.378 -0.107 -1.182 1.269 RESID 25 (N): 2.728 0.068 0.462 -0.200 -0.315 0.081 RESID 26 (V): 1.438 -0.214 0.249 1.246 -0.757 -0.216 RESID 27 (K): -1.798 0.445 1.284 -0.481 1.485 0.254 RESID 28 (A): 1.226 0.097 1.074 0.246 -0.666 -0.183 RESID 29 (K): 1.493 0.176 1.314 0.487 0.832 0.014 RESID 30 (I): 1.456 -0.143 1.069 1.129 -1.182 0.282 RESID 31 (Q): 2.761 -0.054 0.644 0.443 -0.720 0.714 RESID 32 (D): 1.313 -0.103 -0.059 0.932 -0.062 -0.020 RESID 33 (K): -2.332 -0.110 0.235 0.243 -0.295 -0.042 RESID 34 (E): -1.078 0.185 0.293 -0.729 1.504 0.471 RESID 35 (G): -1.339 ----- -0.250 0.010 ----- 0.159 RESID 36 (I): -1.856 0.209 -1.110 -0.145 1.998 -1.407 RESID 37 (P): ----- 0.075 0.808 0.024 0.475 ----- RESID 38 (P): ----- -0.006 -0.315 0.186 1.059 ----- RESID 39 (D): -0.716 0.017 0.086 -0.492 -0.656 -0.015 RESID 40 (Q): 0.616 0.151 -0.569 0.074 0.976 -0.113 RESID 41 (Q): -1.945 -0.326 1.021 0.505 1.450 -0.372 RESID 42 (R): 0.137 -0.118 -0.369 -0.091 -0.451 0.153 RESID 43 (L): -1.906 ----- -0.570 -1.544 2.158 -0.018 RESID 44 (I): -1.390 0.002 1.296 -1.426 1.504 -0.075 RESID 45 (F): -3.506 0.027 -0.528 1.416 1.096 0.064 RESID 46 (A): 1.971 -0.070 -0.194 -0.019 0.311 -0.181 RESID 47 (G): -1.201 ----- -0.793 -0.054 ----- -0.410 RESID 48 (K): 0.512 -0.016 -0.579 0.300 0.352 0.032 RESID 49 (Q): 0.455 -0.332 -0.234 0.265 -0.585 0.108 RESID 50 (L): -2.538 -0.455 0.081 0.253 -0.901 -0.010 RESID 51 (E): 0.580 -0.018 -0.966 0.265 0.107 0.211 RESID 52 (D): -5.149 -0.055 -0.536 -0.666 0.153 -0.632 RESID 53 (G): 1.251 ----- 0.341 -0.052 ----- 0.807 RESID 54 (R): -1.125 -0.015 0.041 0.203 0.057 -0.055 RESID 55 (T): -3.195 0.097 0.470 0.176 0.489 -0.111 RESID 56 (L): -3.403 0.075 1.855 0.135 -1.034 -0.802 RESID 57 (S): -0.597 0.079 1.247 -0.284 0.160 0.359 RESID 58 (D): 0.889 -0.028 -0.357 0.052 -0.264 0.011 RESID 59 (Y): 0.037 0.148 -1.129 0.665 2.023 0.187 RESID 60 (N): -2.736 -0.039 -0.312 -0.171 0.256 -0.072 RESID 61 (I): -1.011 -0.518 -0.599 0.692 -0.966 -1.106 RESID 62 (Q): -0.612 -0.343 0.725 0.526 0.073 -0.435 RESID 63 (K): -1.969 -0.031 -1.138 -0.370 0.255 -0.066 RESID 64 (E): -6.131 -0.519 -0.939 0.327 -2.709 0.516 RESID 65 (S): -2.063 0.131 -1.409 0.077 1.047 0.022 RESID 66 (T): -3.166 -0.043 -0.297 0.229 0.252 0.327 RESID 67 (L): -0.845 0.083 0.109 -0.095 -0.264 0.106 RESID 68 (H): -1.871 -0.112 -0.701 0.472 -2.453 0.487 RESID 69 (L): -4.429 -0.017 1.071 0.193 -0.551 -0.331 RESID 70 (V): 1.037 -0.050 -0.679 0.018 0.005 0.352 RESID 71 (L): -0.824 -0.032 0.595 1.355 -0.376 -0.220 RESID 72 (R): 0.709 -0.130 0.197 0.033 0.276 0.053 DATA CS_STAT_INFO N RMS: 2.290 ppm Count: 68 Average Difference: 1.163 +/- 1.987 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 74 Average Difference: -0.014 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.775 ppm Count: 71 Average Difference: -0.103 +/- 0.773 ppm DATA CS_STAT_INFO CA RMS: 0.562 ppm Count: 71 Average Difference: -0.081 +/- 0.560 ppm DATA CS_STAT_INFO CB RMS: 0.968 ppm Count: 67 Average Difference: -0.040 +/- 0.974 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 68 Average Difference: 0.001 +/- 0.433 ppm ############################################################################ For conformer 297: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.974 2.246 RESID 2 (Q): HA 5.249 5.249 5.359 -0.110 RESID 2 (Q): C 175.920 175.920 174.805 1.115 RESID 2 (Q): CA 55.080 55.080 54.646 0.434 RESID 2 (Q): CB 30.760 30.760 31.211 -0.451 RESID 2 (Q): H 8.900 8.900 8.380 0.520 RESID 3 (I): N 115.340 115.340 117.414 -2.074 RESID 3 (I): HA 4.213 4.213 4.677 -0.464 RESID 3 (I): C 172.450 172.450 173.182 -0.732 RESID 3 (I): CA 59.570 59.570 59.232 0.338 RESID 3 (I): CB 42.210 42.210 42.151 0.059 RESID 3 (I): H 8.320 8.320 8.696 -0.376 RESID 4 (F): N 118.110 118.110 120.047 -1.937 RESID 4 (F): HA 5.630 5.630 5.428 0.202 RESID 4 (F): C 175.320 175.320 175.007 0.313 RESID 4 (F): CA 55.210 55.210 55.766 -0.556 RESID 4 (F): CB 41.480 41.480 41.214 0.266 RESID 4 (F): H 8.610 8.610 8.988 -0.378 RESID 5 (V): N 121.000 121.000 124.691 -3.691 RESID 5 (V): HA 4.725 4.725 4.735 -0.010 RESID 5 (V): C 174.870 174.870 174.755 0.115 RESID 5 (V): CA 60.620 60.620 61.695 -1.075 RESID 5 (V): CB 34.230 34.230 32.916 1.314 RESID 5 (V): H 9.300 9.300 9.303 -0.003 RESID 6 (K): N 127.520 127.520 129.169 -1.649 RESID 6 (K): HA 5.367 5.367 5.540 -0.173 RESID 6 (K): C 177.140 177.140 176.131 1.009 RESID 6 (K): CA 54.520 54.520 54.171 0.349 RESID 6 (K): CB 35.050 35.050 36.321 -1.271 RESID 6 (K): H 8.820 8.820 9.305 -0.485 RESID 7 (T): N 115.400 115.400 116.012 -0.612 RESID 7 (T): HA 4.970 4.970 5.099 -0.129 RESID 7 (T): C 176.910 176.910 176.520 0.390 RESID 7 (T): CA 60.470 60.470 59.432 1.038 RESID 7 (T): CB 70.630 70.630 71.407 -0.777 RESID 7 (T): H 8.730 8.730 8.493 0.237 RESID 8 (L): N 121.330 121.330 120.042 1.288 RESID 8 (L): HA 4.310 4.310 4.423 -0.113 RESID 8 (L): C 178.800 178.800 177.842 0.958 RESID 8 (L): CA 57.580 57.580 56.845 0.735 RESID 8 (L): CB 41.970 41.970 41.755 0.215 RESID 8 (L): H 9.100 9.100 8.923 0.177 RESID 9 (T): N 105.590 105.590 109.182 -3.592 RESID 9 (T): HA 4.428 4.428 4.319 0.109 RESID 9 (T): C 175.520 175.520 175.540 -0.020 RESID 9 (T): CA 61.400 61.400 62.122 -0.722 RESID 9 (T): CB 69.140 69.140 68.775 0.365 RESID 9 (T): H 7.630 7.630 7.638 -0.008 RESID 10 (G): N 108.890 108.890 110.165 -1.275 RESID 10 (G): C 174.070 174.070 173.783 0.287 RESID 10 (G): CA 45.460 45.460 45.194 0.266 RESID 10 (G): H 7.810 7.810 7.560 0.250 RESID 11 (K): N 121.600 121.600 121.003 0.597 RESID 11 (K): HA 4.361 4.361 4.321 0.040 RESID 11 (K): C 175.940 175.940 175.611 0.329 RESID 11 (K): CA 56.280 56.280 56.531 -0.251 RESID 11 (K): CB 33.200 33.200 33.337 -0.137 RESID 11 (K): H 7.280 7.280 7.835 -0.555 RESID 12 (T): N 120.440 120.440 120.722 -0.282 RESID 12 (T): HA 5.046 5.046 4.797 0.249 RESID 12 (T): C 174.320 174.320 174.391 -0.071 RESID 12 (T): CA 62.390 62.390 62.383 0.007 RESID 12 (T): CB 69.910 69.910 69.395 0.515 RESID 12 (T): H 8.650 8.650 8.267 0.383 RESID 13 (I): N 127.110 127.110 127.791 -0.681 RESID 13 (I): HA 4.544 4.544 4.357 0.187 RESID 13 (I): C 175.220 175.220 175.282 -0.062 RESID 13 (I): CA 59.980 59.980 60.883 -0.903 RESID 13 (I): CB 40.950 40.950 39.613 1.337 RESID 13 (I): H 9.450 9.450 9.074 0.376 RESID 14 (T): N 121.520 121.520 122.864 -1.344 RESID 14 (T): HA 4.964 4.964 5.004 -0.040 RESID 14 (T): C 173.790 173.790 173.813 -0.023 RESID 14 (T): CA 61.940 61.940 61.543 0.397 RESID 14 (T): CB 69.650 69.650 69.750 -0.100 RESID 14 (T): H 8.710 8.710 8.470 0.240 RESID 15 (L): N 124.800 124.800 128.208 -3.408 RESID 15 (L): HA 4.780 4.780 4.752 0.028 RESID 15 (L): C 174.670 174.670 175.088 -0.418 RESID 15 (L): CA 52.830 52.830 53.660 -0.830 RESID 15 (L): CB 47.070 47.070 45.783 1.286 RESID 15 (L): H 8.710 8.710 8.600 0.110 RESID 16 (E): N 122.160 122.160 123.374 -1.214 RESID 16 (E): HA 4.917 4.917 5.388 -0.471 RESID 16 (E): C 175.860 175.860 176.062 -0.202 RESID 16 (E): CA 54.820 54.820 55.092 -0.272 RESID 16 (E): CB 29.450 29.450 30.581 -1.131 RESID 16 (E): H 8.140 8.140 8.545 -0.405 RESID 17 (V): N 117.210 117.210 117.670 -0.460 RESID 17 (V): HA 4.714 4.714 4.735 -0.021 RESID 17 (V): C 174.160 174.160 174.771 -0.611 RESID 17 (V): CA 58.430 58.430 58.578 -0.147 RESID 17 (V): CB 36.400 36.400 35.268 1.132 RESID 17 (V): H 8.900 8.900 8.945 -0.045 RESID 18 (E): N 118.990 118.990 121.321 -2.331 RESID 18 (E): HA 5.079 5.079 4.842 0.237 RESID 18 (E): C 176.160 176.160 175.929 0.231 RESID 18 (E): CA 52.720 52.720 52.055 0.665 RESID 18 (E): CB 30.310 30.310 31.036 -0.726 RESID 18 (E): H 8.640 8.640 8.527 0.113 RESID 19 (P): HA 4.141 4.141 4.363 -0.222 RESID 19 (P): C 175.310 175.310 177.297 -1.987 RESID 19 (P): CA 65.470 65.470 64.994 0.476 RESID 19 (P): CB 31.950 31.950 32.064 -0.114 RESID 20 (S): N 103.400 103.400 110.474 -7.074 RESID 20 (S): HA 4.370 4.370 4.324 0.046 RESID 20 (S): C 174.660 174.660 174.369 0.291 RESID 20 (S): CA 57.400 57.400 58.544 -1.144 RESID 20 (S): CB 63.370 63.370 62.891 0.479 RESID 20 (S): H 7.040 7.040 7.975 -0.935 RESID 21 (D): N 123.480 123.480 124.086 -0.606 RESID 21 (D): HA 4.695 4.695 4.576 0.119 RESID 21 (D): C 176.360 176.360 176.384 -0.024 RESID 21 (D): CA 55.700 55.700 55.466 0.234 RESID 21 (D): CB 40.800 40.800 41.318 -0.518 RESID 21 (D): H 8.030 8.030 7.551 0.479 RESID 22 (T): N 108.800 108.800 112.137 -3.337 RESID 22 (T): HA 4.920 4.920 4.962 -0.042 RESID 22 (T): C 176.750 176.750 176.498 0.252 RESID 22 (T): CA 59.690 59.690 60.293 -0.603 RESID 22 (T): CB 71.200 71.200 71.179 0.021 RESID 22 (T): H 7.900 7.900 7.886 0.014 RESID 23 (I): N 121.190 121.190 122.120 -0.930 RESID 23 (I): HA 3.657 3.657 3.768 -0.111 RESID 23 (I): C 179.040 179.040 177.856 1.184 RESID 23 (I): CA 62.260 62.260 62.774 -0.514 RESID 23 (I): CB 34.350 34.350 36.056 -1.706 RESID 23 (I): H 8.560 8.560 8.555 0.005 RESID 24 (E): N 120.830 120.830 120.951 -0.121 RESID 24 (E): HA 3.917 3.917 3.826 0.091 RESID 24 (E): C 178.640 178.640 178.343 0.297 RESID 24 (E): CA 60.220 60.220 60.495 -0.275 RESID 24 (E): CB 28.280 28.280 29.426 -1.146 RESID 24 (E): H 9.760 9.760 8.426 1.334 RESID 25 (N): N 120.570 120.570 117.681 2.889 RESID 25 (N): HA 4.525 4.525 4.505 0.020 RESID 25 (N): C 178.380 178.380 178.158 0.222 RESID 25 (N): CA 56.060 56.060 55.658 0.402 RESID 25 (N): CB 38.450 38.450 38.827 -0.377 RESID 25 (N): H 7.920 7.920 7.597 0.323 RESID 26 (V): N 121.710 121.710 121.406 0.304 RESID 26 (V): HA 3.397 3.397 3.554 -0.157 RESID 26 (V): C 177.950 177.950 177.500 0.450 RESID 26 (V): CA 67.660 67.660 67.188 0.472 RESID 26 (V): CB 30.840 30.840 31.535 -0.695 RESID 26 (V): H 8.070 8.070 8.645 -0.575 RESID 27 (K): N 118.860 118.860 119.977 -1.117 RESID 27 (K): HA 4.580 4.580 4.288 0.292 RESID 27 (K): C 180.550 180.550 178.896 1.654 RESID 27 (K): CA 59.250 59.250 59.371 -0.121 RESID 27 (K): CB 33.730 33.730 32.298 1.431 RESID 27 (K): H 8.560 8.560 8.408 0.152 RESID 28 (A): N 123.440 123.440 122.860 0.580 RESID 28 (A): HA 4.160 4.160 4.170 -0.010 RESID 28 (A): C 180.300 180.300 179.032 1.268 RESID 28 (A): CA 55.370 55.370 54.981 0.389 RESID 28 (A): CB 17.710 17.710 18.448 -0.739 RESID 28 (A): H 8.060 8.060 7.836 0.224 RESID 29 (K): N 119.940 119.940 119.604 0.336 RESID 29 (K): HA 4.207 4.207 4.021 0.186 RESID 29 (K): C 180.320 180.320 179.014 1.306 RESID 29 (K): CA 59.650 59.650 59.518 0.132 RESID 29 (K): CB 33.290 33.290 32.412 0.878 RESID 29 (K): H 7.850 7.850 7.733 0.117 RESID 30 (I): N 121.080 121.080 120.070 1.010 RESID 30 (I): HA 3.507 3.507 3.635 -0.128 RESID 30 (I): C 178.310 178.310 177.287 1.023 RESID 30 (I): CA 66.150 66.150 65.459 0.691 RESID 30 (I): CB 36.800 36.800 37.929 -1.129 RESID 30 (I): H 8.280 8.280 8.352 -0.072 RESID 31 (Q): N 123.490 123.490 120.545 2.945 RESID 31 (Q): HA 3.829 3.829 3.874 -0.045 RESID 31 (Q): C 178.890 178.890 178.195 0.695 RESID 31 (Q): CA 60.000 60.000 59.265 0.735 RESID 31 (Q): CB 27.720 27.720 28.364 -0.644 RESID 31 (Q): H 8.580 8.580 8.049 0.531 RESID 32 (D): N 119.360 119.360 120.012 -0.652 RESID 32 (D): HA 4.354 4.354 4.342 0.012 RESID 32 (D): C 177.250 177.250 177.923 -0.673 RESID 32 (D): CA 57.190 57.190 57.048 0.142 RESID 32 (D): CB 40.580 40.580 40.798 -0.218 RESID 32 (D): H 8.010 8.010 8.543 -0.533 RESID 33 (K): N 115.130 115.130 117.286 -2.156 RESID 33 (K): HA 4.337 4.337 4.390 -0.053 RESID 33 (K): C 177.870 177.870 178.185 -0.315 RESID 33 (K): CA 58.050 58.050 57.540 0.510 RESID 33 (K): CB 34.170 34.170 33.401 0.769 RESID 33 (K): H 7.430 7.430 7.481 -0.051 RESID 34 (E): N 113.870 113.870 114.963 -1.093 RESID 34 (E): HA 4.625 4.625 4.504 0.121 RESID 34 (E): C 177.840 177.840 177.150 0.690 RESID 34 (E): CA 55.170 55.170 56.279 -1.109 RESID 34 (E): CB 32.660 32.660 32.583 0.077 RESID 34 (E): H 8.740 8.740 7.927 0.813 RESID 35 (G): N 108.650 108.650 108.719 -0.069 RESID 35 (G): C 173.960 173.960 174.173 -0.213 RESID 35 (G): CA 46.080 46.080 45.465 0.616 RESID 35 (G): H 8.530 8.530 8.254 0.276 RESID 36 (I): N 119.880 119.880 121.995 -2.115 RESID 36 (I): HA 4.445 4.445 4.298 0.147 RESID 36 (I): C 173.590 173.590 174.039 -0.449 RESID 36 (I): CA 57.750 57.750 58.662 -0.912 RESID 36 (I): CB 40.580 40.580 38.641 1.939 RESID 36 (I): H 6.150 6.150 7.802 -1.652 RESID 37 (P): HA 4.634 4.634 4.616 0.018 RESID 37 (P): C 176.940 176.940 176.041 0.899 RESID 37 (P): CA 61.660 61.660 62.124 -0.465 RESID 37 (P): CB 31.850 31.850 31.491 0.359 RESID 38 (P): HA 4.117 4.117 4.152 -0.035 RESID 38 (P): C 178.320 178.320 178.560 -0.240 RESID 38 (P): CA 66.260 66.260 65.729 0.531 RESID 38 (P): CB 32.890 32.890 31.845 1.045 RESID 39 (D): N 113.380 113.380 115.275 -1.895 RESID 39 (D): HA 4.430 4.430 4.426 0.004 RESID 39 (D): C 177.090 177.090 177.116 -0.026 RESID 39 (D): CA 55.640 55.640 55.961 -0.321 RESID 39 (D): CB 39.540 39.540 40.264 -0.723 RESID 39 (D): H 8.550 8.550 8.624 -0.074 RESID 40 (Q): N 116.780 116.780 116.814 -0.034 RESID 40 (Q): HA 4.464 4.464 4.313 0.151 RESID 40 (Q): C 175.380 175.380 175.494 -0.114 RESID 40 (Q): CA 55.640 55.640 55.634 0.006 RESID 40 (Q): CB 30.140 30.140 29.749 0.391 RESID 40 (Q): H 7.820 7.820 7.917 -0.097 RESID 41 (Q): N 117.720 117.720 118.872 -1.152 RESID 41 (Q): HA 4.244 4.244 4.758 -0.514 RESID 41 (Q): C 176.300 176.300 175.670 0.630 RESID 41 (Q): CA 56.470 56.470 55.517 0.953 RESID 41 (Q): CB 31.650 31.650 29.697 1.954 RESID 41 (Q): H 7.480 7.480 7.302 0.178 RESID 42 (R): N 122.680 122.680 123.292 -0.612 RESID 42 (R): HA 4.500 4.500 4.705 -0.205 RESID 42 (R): C 174.050 174.050 173.822 0.228 RESID 42 (R): CA 55.050 55.050 54.705 0.345 RESID 42 (R): CB 31.750 31.750 32.162 -0.412 RESID 42 (R): H 8.530 8.530 8.725 -0.195 RESID 43 (L): N 124.040 124.040 125.409 -1.369 RESID 43 (L): C 175.290 175.290 175.857 -0.567 RESID 43 (L): CA 52.980 52.980 53.992 -1.012 RESID 43 (L): CB 45.790 45.790 44.300 1.490 RESID 43 (L): H 8.820 8.820 8.750 0.070 RESID 44 (I): N 121.920 121.920 122.449 -0.529 RESID 44 (I): HA 4.992 4.992 5.084 -0.092 RESID 44 (I): C 176.060 176.060 174.112 1.948 RESID 44 (I): CA 58.980 58.980 60.486 -1.506 RESID 44 (I): CB 41.420 41.420 42.138 -0.718 RESID 44 (I): H 9.030 9.030 8.640 0.390 RESID 45 (F): N 125.390 125.390 126.453 -1.063 RESID 45 (F): HA 5.045 5.045 5.064 -0.019 RESID 45 (F): C 174.470 174.470 174.661 -0.191 RESID 45 (F): CA 57.020 57.020 55.980 1.040 RESID 45 (F): CB 43.760 43.760 42.958 0.802 RESID 45 (F): H 8.830 8.830 8.974 -0.144 RESID 46 (A): N 132.200 132.200 130.023 2.177 RESID 46 (A): HA 3.690 3.690 3.626 0.064 RESID 46 (A): C 177.290 177.290 177.271 0.019 RESID 46 (A): CA 52.540 52.540 52.996 -0.456 RESID 46 (A): CB 16.570 16.570 16.748 -0.178 RESID 46 (A): H 8.810 8.810 9.002 -0.192 RESID 47 (G): N 102.340 102.340 103.688 -1.348 RESID 47 (G): C 173.810 173.810 174.192 -0.382 RESID 47 (G): CA 45.350 45.350 45.148 0.202 RESID 47 (G): H 8.130 8.130 8.318 -0.188 RESID 48 (K): N 121.570 121.570 121.321 0.249 RESID 48 (K): HA 4.622 4.622 4.565 0.057 RESID 48 (K): C 174.700 174.700 175.337 -0.637 RESID 48 (K): CA 54.550 54.550 55.096 -0.546 RESID 48 (K): CB 34.530 34.530 34.565 -0.035 RESID 48 (K): H 7.980 7.980 8.030 -0.051 RESID 49 (Q): N 122.410 122.410 126.316 -3.906 RESID 49 (Q): HA 4.560 4.560 4.385 0.175 RESID 49 (Q): C 175.670 175.670 175.633 0.037 RESID 49 (Q): CA 55.740 55.740 56.121 -0.381 RESID 49 (Q): CB 29.000 29.000 29.140 -0.140 RESID 49 (Q): H 8.600 8.600 8.625 -0.025 RESID 50 (L): N 125.520 125.520 128.783 -3.263 RESID 50 (L): HA 4.090 4.090 4.089 0.001 RESID 50 (L): C 176.660 176.660 176.554 0.106 RESID 50 (L): CA 54.240 54.240 54.417 -0.177 RESID 50 (L): CB 41.570 41.570 41.637 -0.067 RESID 50 (L): H 8.530 8.530 8.477 0.053 RESID 51 (E): N 122.940 122.940 123.288 -0.348 RESID 51 (E): HA 4.488 4.488 4.610 -0.122 RESID 51 (E): C 175.870 175.870 176.912 -1.042 RESID 51 (E): CA 55.960 55.960 55.234 0.726 RESID 51 (E): CB 31.570 31.570 31.515 0.055 RESID 51 (E): H 8.400 8.400 8.817 -0.417 RESID 52 (D): N 120.030 120.030 124.122 -4.092 RESID 52 (D): HA 4.359 4.359 4.415 -0.056 RESID 52 (D): C 177.330 177.330 177.691 -0.361 RESID 52 (D): CA 56.960 56.960 57.276 -0.317 RESID 52 (D): CB 40.850 40.850 40.666 0.184 RESID 52 (D): H 8.160 8.160 8.817 -0.657 RESID 53 (G): N 106.660 106.660 105.144 1.516 RESID 53 (G): C 174.870 174.870 174.146 0.724 RESID 53 (G): CA 45.170 45.170 44.776 0.394 RESID 53 (G): H 9.390 9.390 8.625 0.765 RESID 54 (R): N 119.050 119.050 120.484 -1.434 RESID 54 (R): HA 4.695 4.695 4.640 0.055 RESID 54 (R): C 175.350 175.350 175.232 0.118 RESID 54 (R): CA 54.390 54.390 54.123 0.267 RESID 54 (R): CB 32.650 32.650 32.658 -0.008 RESID 54 (R): H 7.460 7.460 7.421 0.039 RESID 55 (T): N 108.400 108.400 111.098 -2.698 RESID 55 (T): HA 5.240 5.240 5.204 0.036 RESID 55 (T): C 176.560 176.560 176.162 0.398 RESID 55 (T): CA 59.690 59.690 59.637 0.053 RESID 55 (T): CB 72.260 72.260 71.699 0.561 RESID 55 (T): H 8.730 8.730 8.762 -0.032 RESID 56 (L): N 117.920 117.920 122.519 -4.599 RESID 56 (L): HA 4.060 4.060 3.989 0.071 RESID 56 (L): C 180.810 180.810 178.678 2.132 RESID 56 (L): CA 58.710 58.710 58.689 0.021 RESID 56 (L): CB 40.370 40.370 41.190 -0.820 RESID 56 (L): H 8.140 8.140 8.496 -0.356 RESID 57 (S): N 113.330 113.330 113.740 -0.410 RESID 57 (S): HA 4.370 4.370 4.307 0.063 RESID 57 (S): C 178.310 178.310 177.152 1.158 RESID 57 (S): CA 61.080 61.080 60.837 0.243 RESID 57 (S): CB 62.530 62.530 62.388 0.142 RESID 57 (S): H 8.470 8.470 8.192 0.278 RESID 58 (D): N 124.190 124.190 124.255 -0.065 RESID 58 (D): HA 4.296 4.296 4.286 0.010 RESID 58 (D): C 177.400 177.400 177.357 0.043 RESID 58 (D): CA 57.180 57.180 56.894 0.286 RESID 58 (D): CB 40.100 40.100 40.219 -0.119 RESID 58 (D): H 7.930 7.930 7.707 0.223 RESID 59 (Y): N 115.510 115.510 115.386 0.124 RESID 59 (Y): HA 4.670 4.670 4.618 0.052 RESID 59 (Y): C 174.700 174.700 175.615 -0.915 RESID 59 (Y): CA 58.250 58.250 56.913 1.337 RESID 59 (Y): CB 40.070 40.070 38.185 1.885 RESID 59 (Y): H 7.250 7.250 7.336 -0.086 RESID 60 (N): N 115.900 115.900 117.003 -1.103 RESID 60 (N): HA 4.355 4.355 4.391 -0.036 RESID 60 (N): C 174.340 174.340 174.357 -0.017 RESID 60 (N): CA 54.120 54.120 53.938 0.182 RESID 60 (N): CB 37.410 37.410 37.756 -0.346 RESID 60 (N): H 8.150 8.150 7.738 0.412 RESID 61 (I): N 118.600 118.600 120.604 -2.004 RESID 61 (I): HA 3.393 3.393 3.741 -0.348 RESID 61 (I): C 174.610 174.610 175.356 -0.746 RESID 61 (I): CA 62.420 62.420 62.521 -0.101 RESID 61 (I): CB 36.740 36.740 36.877 -0.137 RESID 61 (I): H 7.250 7.250 8.336 -1.086 RESID 62 (Q): N 124.740 124.740 126.139 -1.399 RESID 62 (Q): HA 4.506 4.506 4.801 -0.295 RESID 62 (Q): C 175.970 175.970 175.956 0.014 RESID 62 (Q): CA 53.660 53.660 53.672 -0.012 RESID 62 (Q): CB 31.650 31.650 32.717 -1.067 RESID 62 (Q): H 7.610 7.610 7.985 -0.375 RESID 63 (K): N 120.300 120.300 120.298 0.002 RESID 63 (K): HA 4.001 4.001 4.100 -0.099 RESID 63 (K): C 175.810 175.810 176.732 -0.922 RESID 63 (K): CA 57.790 57.790 57.684 0.106 RESID 63 (K): CB 32.650 32.650 32.182 0.468 RESID 63 (K): H 8.490 8.490 8.602 -0.112 RESID 64 (E): N 113.950 113.950 118.422 -4.472 RESID 64 (E): HA 3.465 3.465 3.891 -0.426 RESID 64 (E): C 175.250 175.250 175.946 -0.696 RESID 64 (E): CA 57.890 57.890 57.764 0.126 RESID 64 (E): CB 25.900 25.900 28.936 -3.035 RESID 64 (E): H 9.280 9.280 8.938 0.342 RESID 65 (S): N 114.730 114.730 115.038 -0.308 RESID 65 (S): HA 4.640 4.640 4.544 0.096 RESID 65 (S): C 172.160 172.160 174.168 -2.008 RESID 65 (S): CA 60.890 60.890 60.538 0.352 RESID 65 (S): CB 64.910 64.910 64.277 0.633 RESID 65 (S): H 7.670 7.670 7.556 0.114 RESID 66 (T): N 117.110 117.110 119.276 -2.166 RESID 66 (T): HA 5.270 5.270 5.411 -0.141 RESID 66 (T): C 173.950 173.950 174.031 -0.081 RESID 66 (T): CA 62.340 62.340 62.153 0.187 RESID 66 (T): CB 70.080 70.080 70.203 -0.123 RESID 66 (T): H 8.730 8.730 8.623 0.107 RESID 67 (L): N 127.110 127.110 126.819 0.291 RESID 67 (L): HA 5.060 5.060 4.908 0.152 RESID 67 (L): C 175.770 175.770 175.320 0.450 RESID 67 (L): CA 53.900 53.900 54.235 -0.335 RESID 67 (L): CB 44.260 44.260 44.245 0.014 RESID 67 (L): H 9.410 9.410 9.267 0.143 RESID 68 (H): N 118.380 118.380 122.631 -4.251 RESID 68 (H): HA 5.240 5.240 5.419 -0.179 RESID 68 (H): C 173.150 173.150 173.427 -0.277 RESID 68 (H): CA 55.000 55.000 54.155 0.845 RESID 68 (H): CB 30.530 30.530 32.610 -2.080 RESID 68 (H): H 9.230 9.230 9.211 0.019 RESID 69 (L): N 124.460 124.460 130.583 -6.123 RESID 69 (L): HA 5.190 5.190 5.097 0.093 RESID 69 (L): C 175.270 175.270 174.248 1.022 RESID 69 (L): CA 53.890 53.890 53.290 0.600 RESID 69 (L): CB 44.380 44.380 43.995 0.386 RESID 69 (L): H 8.340 8.340 8.331 0.009 RESID 70 (V): N 126.940 126.940 127.315 -0.375 RESID 70 (V): HA 4.350 4.350 4.360 -0.010 RESID 70 (V): C 174.000 174.000 174.543 -0.543 RESID 70 (V): CA 60.800 60.800 60.755 0.045 RESID 70 (V): CB 34.910 34.910 35.086 -0.176 RESID 70 (V): H 9.200 9.200 8.673 0.527 RESID 71 (L): N 123.130 123.130 123.210 -0.080 RESID 71 (L): HA 5.060 5.060 5.036 0.024 RESID 71 (L): C 177.830 177.830 177.144 0.686 RESID 71 (L): CA 53.940 53.940 53.350 0.590 RESID 71 (L): CB 42.850 42.850 43.821 -0.971 RESID 71 (L): H 8.120 8.120 8.426 -0.306 RESID 72 (R): N 123.490 123.490 121.466 2.024 RESID 72 (R): HA 4.301 4.301 4.424 -0.123 RESID 72 (R): C 175.350 175.350 175.395 -0.045 RESID 72 (R): CA 55.610 55.610 55.919 -0.309 RESID 72 (R): CB 31.350 31.350 30.370 0.980 RESID 72 (R): H 8.580 8.580 8.222 0.358 N HA C CA CB H RESID 3 (I): -2.074 -0.464 -0.732 0.338 0.059 -0.376 RESID 4 (F): -1.937 0.202 0.313 -0.556 0.266 -0.378 RESID 5 (V): -3.691 -0.010 0.115 -1.075 1.314 -0.003 RESID 6 (K): -1.649 -0.173 1.009 0.349 -1.271 -0.485 RESID 7 (T): -0.612 -0.129 0.390 1.038 -0.777 0.237 RESID 8 (L): 1.288 -0.113 0.958 0.735 0.215 0.177 RESID 9 (T): -3.592 0.109 -0.020 -0.722 0.365 -0.008 RESID 10 (G): -1.275 ----- 0.287 0.266 ----- 0.250 RESID 11 (K): 0.597 0.040 0.329 -0.251 -0.137 -0.555 RESID 12 (T): -0.282 0.249 -0.071 0.007 0.515 0.383 RESID 13 (I): -0.681 0.187 -0.062 -0.903 1.337 0.376 RESID 14 (T): -1.344 -0.040 -0.023 0.397 -0.100 0.240 RESID 15 (L): -3.408 0.028 -0.418 -0.830 1.286 0.110 RESID 16 (E): -1.214 -0.471 -0.202 -0.272 -1.131 -0.405 RESID 17 (V): -0.460 -0.021 -0.611 -0.147 1.132 -0.045 RESID 18 (E): -2.331 0.237 0.231 0.665 -0.726 0.113 RESID 19 (P): ----- -0.222 -1.987 0.476 -0.114 ----- RESID 20 (S): -7.074 0.046 0.291 -1.144 0.479 -0.935 RESID 21 (D): -0.606 0.119 -0.024 0.234 -0.518 0.479 RESID 22 (T): -3.337 -0.042 0.252 -0.603 0.021 0.014 RESID 23 (I): -0.930 -0.111 1.184 -0.514 -1.706 0.005 RESID 24 (E): -0.121 0.091 0.297 -0.275 -1.146 1.334 RESID 25 (N): 2.889 0.020 0.222 0.402 -0.377 0.323 RESID 26 (V): 0.304 -0.157 0.450 0.472 -0.695 -0.575 RESID 27 (K): -1.117 0.292 1.654 -0.121 1.431 0.152 RESID 28 (A): 0.580 -0.010 1.268 0.389 -0.739 0.224 RESID 29 (K): 0.336 0.186 1.306 0.132 0.878 0.117 RESID 30 (I): 1.010 -0.128 1.023 0.691 -1.129 -0.072 RESID 31 (Q): 2.945 -0.045 0.695 0.735 -0.644 0.531 RESID 32 (D): -0.652 0.012 -0.673 0.142 -0.218 -0.533 RESID 33 (K): -2.156 -0.053 -0.315 0.510 0.769 -0.051 RESID 34 (E): -1.093 0.121 0.690 -1.109 0.077 0.813 RESID 35 (G): -0.069 ----- -0.213 0.616 ----- 0.276 RESID 36 (I): -2.115 0.147 -0.449 -0.912 1.939 -1.652 RESID 37 (P): ----- 0.018 0.899 -0.465 0.359 ----- RESID 38 (P): ----- -0.035 -0.240 0.531 1.045 ----- RESID 39 (D): -1.895 0.004 -0.026 -0.321 -0.723 -0.074 RESID 40 (Q): -0.034 0.151 -0.114 0.006 0.391 -0.097 RESID 41 (Q): -1.152 -0.514 0.630 0.953 1.954 0.178 RESID 42 (R): -0.612 -0.205 0.228 0.345 -0.412 -0.195 RESID 43 (L): -1.369 ----- -0.567 -1.012 1.490 0.070 RESID 44 (I): -0.529 -0.092 1.948 -1.506 -0.718 0.390 RESID 45 (F): -1.063 -0.019 -0.191 1.040 0.802 -0.144 RESID 46 (A): 2.177 0.064 0.019 -0.456 -0.178 -0.192 RESID 47 (G): -1.348 ----- -0.382 0.202 ----- -0.188 RESID 48 (K): 0.249 0.057 -0.637 -0.546 -0.035 -0.051 RESID 49 (Q): -3.906 0.175 0.037 -0.381 -0.140 -0.025 RESID 50 (L): -3.263 0.001 0.106 -0.177 -0.067 0.053 RESID 51 (E): -0.348 -0.122 -1.042 0.726 0.055 -0.417 RESID 52 (D): -4.092 -0.056 -0.361 -0.317 0.184 -0.657 RESID 53 (G): 1.516 ----- 0.724 0.394 ----- 0.765 RESID 54 (R): -1.434 0.055 0.118 0.267 -0.008 0.039 RESID 55 (T): -2.698 0.036 0.398 0.053 0.561 -0.032 RESID 56 (L): -4.599 0.071 2.132 0.021 -0.820 -0.356 RESID 57 (S): -0.410 0.063 1.158 0.243 0.142 0.278 RESID 58 (D): -0.065 0.010 0.043 0.286 -0.119 0.223 RESID 59 (Y): 0.124 0.052 -0.915 1.337 1.885 -0.086 RESID 60 (N): -1.103 -0.036 -0.017 0.182 -0.346 0.412 RESID 61 (I): -2.004 -0.348 -0.746 -0.101 -0.137 -1.086 RESID 62 (Q): -1.399 -0.295 0.014 -0.012 -1.067 -0.375 RESID 63 (K): 0.002 -0.099 -0.922 0.106 0.468 -0.112 RESID 64 (E): -4.472 -0.426 -0.696 0.126 -3.035 0.342 RESID 65 (S): -0.308 0.096 -2.008 0.352 0.633 0.114 RESID 66 (T): -2.166 -0.141 -0.081 0.187 -0.123 0.107 RESID 67 (L): 0.291 0.152 0.450 -0.335 0.014 0.143 RESID 68 (H): -4.251 -0.179 -0.277 0.845 -2.080 0.019 RESID 69 (L): -6.123 0.093 1.022 0.600 0.386 0.009 RESID 70 (V): -0.375 -0.010 -0.543 0.045 -0.176 0.527 RESID 71 (L): -0.080 0.024 0.686 0.590 -0.971 -0.306 RESID 72 (R): 2.024 -0.123 -0.045 -0.309 0.980 0.358 DATA CS_STAT_INFO N RMS: 2.247 ppm Count: 68 Average Difference: 1.123 +/- 1.961 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 74 Average Difference: -0.014 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.771 ppm Count: 71 Average Difference: -0.128 +/- 0.766 ppm DATA CS_STAT_INFO CA RMS: 0.585 ppm Count: 71 Average Difference: -0.044 +/- 0.588 ppm DATA CS_STAT_INFO CB RMS: 0.926 ppm Count: 67 Average Difference: -0.006 +/- 0.933 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 68 Average Difference: -0.003 +/- 0.444 ppm ############################################################################ For conformer 298: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 119.645 3.575 RESID 2 (Q): HA 5.249 5.249 5.504 -0.255 RESID 2 (Q): C 175.920 175.920 175.379 0.541 RESID 2 (Q): CA 55.080 55.080 54.454 0.626 RESID 2 (Q): CB 30.760 30.760 30.834 -0.074 RESID 2 (Q): H 8.900 8.900 8.379 0.521 RESID 3 (I): N 115.340 115.340 116.520 -1.180 RESID 3 (I): HA 4.213 4.213 4.538 -0.325 RESID 3 (I): C 172.450 172.450 173.336 -0.886 RESID 3 (I): CA 59.570 59.570 58.832 0.738 RESID 3 (I): CB 42.210 42.210 42.067 0.143 RESID 3 (I): H 8.320 8.320 8.566 -0.246 RESID 4 (F): N 118.110 118.110 119.306 -1.196 RESID 4 (F): HA 5.630 5.630 5.556 0.074 RESID 4 (F): C 175.320 175.320 175.491 -0.171 RESID 4 (F): CA 55.210 55.210 55.407 -0.198 RESID 4 (F): CB 41.480 41.480 41.681 -0.201 RESID 4 (F): H 8.610 8.610 8.728 -0.118 RESID 5 (V): N 121.000 121.000 122.621 -1.621 RESID 5 (V): HA 4.725 4.725 4.665 0.060 RESID 5 (V): C 174.870 174.870 175.225 -0.355 RESID 5 (V): CA 60.620 60.620 61.219 -0.599 RESID 5 (V): CB 34.230 34.230 34.467 -0.237 RESID 5 (V): H 9.300 9.300 9.283 0.017 RESID 6 (K): N 127.520 127.520 127.875 -0.355 RESID 6 (K): HA 5.367 5.367 5.379 -0.012 RESID 6 (K): C 177.140 177.140 177.451 -0.311 RESID 6 (K): CA 54.520 54.520 53.598 0.922 RESID 6 (K): CB 35.050 35.050 33.100 1.950 RESID 6 (K): H 8.820 8.820 9.245 -0.425 RESID 7 (T): N 115.400 115.400 115.348 0.052 RESID 7 (T): HA 4.970 4.970 4.514 0.456 RESID 7 (T): C 176.910 176.910 176.816 0.094 RESID 7 (T): CA 60.470 60.470 61.145 -0.675 RESID 7 (T): CB 70.630 70.630 70.421 0.209 RESID 7 (T): H 8.730 8.730 8.195 0.535 RESID 8 (L): N 121.330 121.330 119.338 1.992 RESID 8 (L): HA 4.310 4.310 4.516 -0.206 RESID 8 (L): C 178.800 178.800 177.436 1.364 RESID 8 (L): CA 57.580 57.580 57.587 -0.007 RESID 8 (L): CB 41.970 41.970 41.642 0.328 RESID 8 (L): H 9.100 9.100 8.903 0.197 RESID 9 (T): N 105.590 105.590 110.192 -4.602 RESID 9 (T): HA 4.428 4.428 4.362 0.066 RESID 9 (T): C 175.520 175.520 176.119 -0.599 RESID 9 (T): CA 61.400 61.400 61.498 -0.098 RESID 9 (T): CB 69.140 69.140 68.994 0.146 RESID 9 (T): H 7.630 7.630 7.510 0.120 RESID 10 (G): N 108.890 108.890 110.587 -1.697 RESID 10 (G): C 174.070 174.070 173.779 0.291 RESID 10 (G): CA 45.460 45.460 45.420 0.040 RESID 10 (G): H 7.810 7.810 8.329 -0.519 RESID 11 (K): N 121.600 121.600 121.251 0.349 RESID 11 (K): HA 4.361 4.361 4.402 -0.041 RESID 11 (K): C 175.940 175.940 175.840 0.100 RESID 11 (K): CA 56.280 56.280 56.131 0.149 RESID 11 (K): CB 33.200 33.200 33.346 -0.146 RESID 11 (K): H 7.280 7.280 7.585 -0.305 RESID 12 (T): N 120.440 120.440 119.330 1.110 RESID 12 (T): HA 5.046 5.046 4.566 0.480 RESID 12 (T): C 174.320 174.320 174.214 0.106 RESID 12 (T): CA 62.390 62.390 62.486 -0.096 RESID 12 (T): CB 69.910 69.910 69.183 0.727 RESID 12 (T): H 8.650 8.650 8.298 0.352 RESID 13 (I): N 127.110 127.110 128.680 -1.570 RESID 13 (I): HA 4.544 4.544 4.556 -0.012 RESID 13 (I): C 175.220 175.220 175.787 -0.567 RESID 13 (I): CA 59.980 59.980 60.388 -0.408 RESID 13 (I): CB 40.950 40.950 40.693 0.257 RESID 13 (I): H 9.450 9.450 8.880 0.570 RESID 14 (T): N 121.520 121.520 123.706 -2.186 RESID 14 (T): HA 4.964 4.964 5.190 -0.226 RESID 14 (T): C 173.790 173.790 173.932 -0.142 RESID 14 (T): CA 61.940 61.940 61.680 0.260 RESID 14 (T): CB 69.650 69.650 69.877 -0.227 RESID 14 (T): H 8.710 8.710 8.460 0.250 RESID 15 (L): N 124.800 124.800 125.847 -1.047 RESID 15 (L): HA 4.780 4.780 4.787 -0.007 RESID 15 (L): C 174.670 174.670 175.286 -0.616 RESID 15 (L): CA 52.830 52.830 53.380 -0.550 RESID 15 (L): CB 47.070 47.070 46.071 0.999 RESID 15 (L): H 8.710 8.710 8.764 -0.054 RESID 16 (E): N 122.160 122.160 122.557 -0.397 RESID 16 (E): HA 4.917 4.917 5.283 -0.366 RESID 16 (E): C 175.860 175.860 176.018 -0.158 RESID 16 (E): CA 54.820 54.820 55.210 -0.390 RESID 16 (E): CB 29.450 29.450 31.288 -1.838 RESID 16 (E): H 8.140 8.140 8.498 -0.358 RESID 17 (V): N 117.210 117.210 121.148 -3.938 RESID 17 (V): HA 4.714 4.714 4.756 -0.042 RESID 17 (V): C 174.160 174.160 174.281 -0.121 RESID 17 (V): CA 58.430 58.430 59.718 -1.288 RESID 17 (V): CB 36.400 36.400 34.703 1.697 RESID 17 (V): H 8.900 8.900 8.828 0.072 RESID 18 (E): N 118.990 118.990 120.623 -1.633 RESID 18 (E): HA 5.079 5.079 4.865 0.214 RESID 18 (E): C 176.160 176.160 176.125 0.035 RESID 18 (E): CA 52.720 52.720 53.303 -0.583 RESID 18 (E): CB 30.310 30.310 30.761 -0.451 RESID 18 (E): H 8.640 8.640 9.392 -0.752 RESID 19 (P): HA 4.141 4.141 4.318 -0.177 RESID 19 (P): C 175.310 175.310 178.087 -2.777 RESID 19 (P): CA 65.470 65.470 65.408 0.062 RESID 19 (P): CB 31.950 31.950 32.045 -0.095 RESID 20 (S): N 103.400 103.400 111.529 -8.129 RESID 20 (S): HA 4.370 4.370 4.276 0.094 RESID 20 (S): C 174.660 174.660 174.274 0.386 RESID 20 (S): CA 57.400 57.400 59.354 -1.954 RESID 20 (S): CB 63.370 63.370 62.661 0.709 RESID 20 (S): H 7.040 7.040 8.272 -1.232 RESID 21 (D): N 123.480 123.480 124.873 -1.393 RESID 21 (D): HA 4.695 4.695 4.641 0.054 RESID 21 (D): C 176.360 176.360 175.685 0.675 RESID 21 (D): CA 55.700 55.700 55.042 0.658 RESID 21 (D): CB 40.800 40.800 41.410 -0.610 RESID 21 (D): H 8.030 8.030 7.739 0.291 RESID 22 (T): N 108.800 108.800 112.776 -3.976 RESID 22 (T): HA 4.920 4.920 4.646 0.274 RESID 22 (T): C 176.750 176.750 176.053 0.697 RESID 22 (T): CA 59.690 59.690 62.060 -2.370 RESID 22 (T): CB 71.200 71.200 70.946 0.254 RESID 22 (T): H 7.900 7.900 8.203 -0.303 RESID 23 (I): N 121.190 121.190 122.125 -0.935 RESID 23 (I): HA 3.657 3.657 3.941 -0.284 RESID 23 (I): C 179.040 179.040 177.738 1.302 RESID 23 (I): CA 62.260 62.260 62.063 0.196 RESID 23 (I): CB 34.350 34.350 36.697 -2.347 RESID 23 (I): H 8.560 8.560 8.757 -0.197 RESID 24 (E): N 120.830 120.830 121.077 -0.247 RESID 24 (E): HA 3.917 3.917 3.870 0.047 RESID 24 (E): C 178.640 178.640 178.342 0.298 RESID 24 (E): CA 60.220 60.220 60.017 0.203 RESID 24 (E): CB 28.280 28.280 29.453 -1.173 RESID 24 (E): H 9.760 9.760 8.278 1.482 RESID 25 (N): N 120.570 120.570 117.419 3.151 RESID 25 (N): HA 4.525 4.525 4.547 -0.022 RESID 25 (N): C 178.380 178.380 177.896 0.484 RESID 25 (N): CA 56.060 56.060 55.899 0.161 RESID 25 (N): CB 38.450 38.450 38.564 -0.114 RESID 25 (N): H 7.920 7.920 7.674 0.246 RESID 26 (V): N 121.710 121.710 121.105 0.605 RESID 26 (V): HA 3.397 3.397 3.702 -0.305 RESID 26 (V): C 177.950 177.950 177.474 0.476 RESID 26 (V): CA 67.660 67.660 66.107 1.553 RESID 26 (V): CB 30.840 30.840 31.785 -0.945 RESID 26 (V): H 8.070 8.070 7.736 0.334 RESID 27 (K): N 118.860 118.860 120.851 -1.991 RESID 27 (K): HA 4.580 4.580 4.232 0.348 RESID 27 (K): C 180.550 180.550 178.910 1.640 RESID 27 (K): CA 59.250 59.250 59.806 -0.556 RESID 27 (K): CB 33.730 33.730 32.424 1.306 RESID 27 (K): H 8.560 8.560 8.354 0.206 RESID 28 (A): N 123.440 123.440 120.978 2.462 RESID 28 (A): HA 4.160 4.160 4.078 0.082 RESID 28 (A): C 180.300 180.300 179.134 1.166 RESID 28 (A): CA 55.370 55.370 55.081 0.289 RESID 28 (A): CB 17.710 17.710 18.304 -0.594 RESID 28 (A): H 8.060 8.060 8.065 -0.005 RESID 29 (K): N 119.940 119.940 119.539 0.401 RESID 29 (K): HA 4.207 4.207 4.018 0.189 RESID 29 (K): C 180.320 180.320 178.524 1.796 RESID 29 (K): CA 59.650 59.650 59.002 0.649 RESID 29 (K): CB 33.290 33.290 32.360 0.930 RESID 29 (K): H 7.850 7.850 7.463 0.387 RESID 30 (I): N 121.080 121.080 120.187 0.893 RESID 30 (I): HA 3.507 3.507 3.736 -0.229 RESID 30 (I): C 178.310 178.310 177.388 0.922 RESID 30 (I): CA 66.150 66.150 64.660 1.490 RESID 30 (I): CB 36.800 36.800 37.902 -1.102 RESID 30 (I): H 8.280 8.280 7.866 0.414 RESID 31 (Q): N 123.490 123.490 121.683 1.807 RESID 31 (Q): HA 3.829 3.829 4.140 -0.311 RESID 31 (Q): C 178.890 178.890 178.238 0.652 RESID 31 (Q): CA 60.000 60.000 59.137 0.863 RESID 31 (Q): CB 27.720 27.720 28.796 -1.076 RESID 31 (Q): H 8.580 8.580 8.373 0.207 RESID 32 (D): N 119.360 119.360 118.240 1.120 RESID 32 (D): HA 4.354 4.354 4.587 -0.233 RESID 32 (D): C 177.250 177.250 176.790 0.460 RESID 32 (D): CA 57.190 57.190 55.788 1.402 RESID 32 (D): CB 40.580 40.580 40.046 0.534 RESID 32 (D): H 8.010 8.010 8.327 -0.317 RESID 33 (K): N 115.130 115.130 118.838 -3.708 RESID 33 (K): HA 4.337 4.337 4.450 -0.113 RESID 33 (K): C 177.870 177.870 176.990 0.880 RESID 33 (K): CA 58.050 58.050 57.751 0.299 RESID 33 (K): CB 34.170 34.170 34.428 -0.258 RESID 33 (K): H 7.430 7.430 7.490 -0.060 RESID 34 (E): N 113.870 113.870 116.963 -3.093 RESID 34 (E): HA 4.625 4.625 4.504 0.121 RESID 34 (E): C 177.840 177.840 177.239 0.601 RESID 34 (E): CA 55.170 55.170 56.288 -1.118 RESID 34 (E): CB 32.660 32.660 31.356 1.304 RESID 34 (E): H 8.740 8.740 8.465 0.275 RESID 35 (G): N 108.650 108.650 109.519 -0.869 RESID 35 (G): C 173.960 173.960 174.259 -0.299 RESID 35 (G): CA 46.080 46.080 45.939 0.141 RESID 35 (G): H 8.530 8.530 8.370 0.160 RESID 36 (I): N 119.880 119.880 122.563 -2.683 RESID 36 (I): HA 4.445 4.445 4.353 0.092 RESID 36 (I): C 173.590 173.590 174.772 -1.182 RESID 36 (I): CA 57.750 57.750 57.832 -0.082 RESID 36 (I): CB 40.580 40.580 38.511 2.069 RESID 36 (I): H 6.150 6.150 7.751 -1.601 RESID 37 (P): HA 4.634 4.634 4.723 -0.089 RESID 37 (P): C 176.940 176.940 176.377 0.563 RESID 37 (P): CA 61.660 61.660 61.443 0.217 RESID 37 (P): CB 31.850 31.850 31.060 0.790 RESID 38 (P): HA 4.117 4.117 4.117 -0.000 RESID 38 (P): C 178.320 178.320 178.422 -0.102 RESID 38 (P): CA 66.260 66.260 66.037 0.223 RESID 38 (P): CB 32.890 32.890 31.800 1.090 RESID 39 (D): N 113.380 113.380 114.217 -0.837 RESID 39 (D): HA 4.430 4.430 4.327 0.103 RESID 39 (D): C 177.090 177.090 177.297 -0.207 RESID 39 (D): CA 55.640 55.640 56.795 -1.155 RESID 39 (D): CB 39.540 39.540 40.467 -0.927 RESID 39 (D): H 8.550 8.550 8.732 -0.182 RESID 40 (Q): N 116.780 116.780 115.306 1.474 RESID 40 (Q): HA 4.464 4.464 4.366 0.098 RESID 40 (Q): C 175.380 175.380 176.077 -0.697 RESID 40 (Q): CA 55.640 55.640 55.260 0.380 RESID 40 (Q): CB 30.140 30.140 29.396 0.744 RESID 40 (Q): H 7.820 7.820 7.595 0.225 RESID 41 (Q): N 117.720 117.720 119.894 -2.174 RESID 41 (Q): HA 4.244 4.244 4.389 -0.145 RESID 41 (Q): C 176.300 176.300 174.674 1.626 RESID 41 (Q): CA 56.470 56.470 55.974 0.496 RESID 41 (Q): CB 31.650 31.650 29.795 1.855 RESID 41 (Q): H 7.480 7.480 7.511 -0.031 RESID 42 (R): N 122.680 122.680 125.141 -2.461 RESID 42 (R): HA 4.500 4.500 4.568 -0.068 RESID 42 (R): C 174.050 174.050 173.909 0.141 RESID 42 (R): CA 55.050 55.050 55.137 -0.087 RESID 42 (R): CB 31.750 31.750 32.485 -0.735 RESID 42 (R): H 8.530 8.530 8.837 -0.307 RESID 43 (L): N 124.040 124.040 127.850 -3.810 RESID 43 (L): C 175.290 175.290 175.171 0.119 RESID 43 (L): CA 52.980 52.980 54.524 -1.544 RESID 43 (L): CB 45.790 45.790 43.541 2.249 RESID 43 (L): H 8.820 8.820 8.847 -0.027 RESID 44 (I): N 121.920 121.920 122.410 -0.490 RESID 44 (I): HA 4.992 4.992 4.984 0.008 RESID 44 (I): C 176.060 176.060 175.149 0.911 RESID 44 (I): CA 58.980 58.980 60.477 -1.497 RESID 44 (I): CB 41.420 41.420 41.071 0.349 RESID 44 (I): H 9.030 9.030 8.586 0.444 RESID 45 (F): N 125.390 125.390 127.919 -2.529 RESID 45 (F): HA 5.045 5.045 4.716 0.329 RESID 45 (F): C 174.470 174.470 175.816 -1.346 RESID 45 (F): CA 57.020 57.020 58.884 -1.864 RESID 45 (F): CB 43.760 43.760 40.428 3.332 RESID 45 (F): H 8.830 8.830 8.171 0.659 RESID 46 (A): N 132.200 132.200 119.856 12.344 RESID 46 (A): HA 3.690 3.690 4.335 -0.645 RESID 46 (A): C 177.290 177.290 178.329 -1.039 RESID 46 (A): CA 52.540 52.540 53.029 -0.489 RESID 46 (A): CB 16.570 16.570 19.177 -2.607 RESID 46 (A): H 8.810 8.810 8.341 0.469 RESID 47 (G): N 102.340 102.340 105.284 -2.944 RESID 47 (G): C 173.810 173.810 173.488 0.322 RESID 47 (G): CA 45.350 45.350 45.183 0.167 RESID 47 (G): H 8.130 8.130 8.056 0.074 RESID 48 (K): N 121.570 121.570 120.316 1.254 RESID 48 (K): HA 4.622 4.622 4.570 0.052 RESID 48 (K): C 174.700 174.700 175.073 -0.373 RESID 48 (K): CA 54.550 54.550 55.476 -0.926 RESID 48 (K): CB 34.530 34.530 35.691 -1.161 RESID 48 (K): H 7.980 7.980 7.875 0.105 RESID 49 (Q): N 122.410 122.410 121.159 1.251 RESID 49 (Q): HA 4.560 4.560 4.689 -0.129 RESID 49 (Q): C 175.670 175.670 175.498 0.172 RESID 49 (Q): CA 55.740 55.740 55.660 0.081 RESID 49 (Q): CB 29.000 29.000 29.091 -0.091 RESID 49 (Q): H 8.600 8.600 8.443 0.157 RESID 50 (L): N 125.520 125.520 125.661 -0.141 RESID 50 (L): HA 4.090 4.090 4.445 -0.355 RESID 50 (L): C 176.660 176.660 175.764 0.896 RESID 50 (L): CA 54.240 54.240 54.187 0.053 RESID 50 (L): CB 41.570 41.570 43.184 -1.614 RESID 50 (L): H 8.530 8.530 8.906 -0.376 RESID 51 (E): N 122.940 122.940 121.765 1.175 RESID 51 (E): HA 4.488 4.488 4.546 -0.058 RESID 51 (E): C 175.870 175.870 177.160 -1.290 RESID 51 (E): CA 55.960 55.960 54.981 0.979 RESID 51 (E): CB 31.570 31.570 32.528 -0.958 RESID 51 (E): H 8.400 8.400 8.505 -0.105 RESID 52 (D): N 120.030 120.030 125.155 -5.125 RESID 52 (D): HA 4.359 4.359 4.490 -0.131 RESID 52 (D): C 177.330 177.330 177.212 0.118 RESID 52 (D): CA 56.960 56.960 56.936 0.024 RESID 52 (D): CB 40.850 40.850 40.967 -0.117 RESID 52 (D): H 8.160 8.160 8.783 -0.623 RESID 53 (G): N 106.660 106.660 105.730 0.930 RESID 53 (G): C 174.870 174.870 173.816 1.054 RESID 53 (G): CA 45.170 45.170 44.781 0.390 RESID 53 (G): H 9.390 9.390 8.554 0.836 RESID 54 (R): N 119.050 119.050 120.702 -1.652 RESID 54 (R): HA 4.695 4.695 4.718 -0.023 RESID 54 (R): C 175.350 175.350 175.493 -0.143 RESID 54 (R): CA 54.390 54.390 54.179 0.210 RESID 54 (R): CB 32.650 32.650 33.324 -0.673 RESID 54 (R): H 7.460 7.460 7.417 0.043 RESID 55 (T): N 108.400 108.400 112.461 -4.061 RESID 55 (T): HA 5.240 5.240 5.222 0.018 RESID 55 (T): C 176.560 176.560 176.255 0.305 RESID 55 (T): CA 59.690 59.690 60.217 -0.527 RESID 55 (T): CB 72.260 72.260 71.084 1.177 RESID 55 (T): H 8.730 8.730 9.038 -0.308 RESID 56 (L): N 117.920 117.920 123.045 -5.125 RESID 56 (L): HA 4.060 4.060 3.877 0.183 RESID 56 (L): C 180.810 180.810 179.076 1.734 RESID 56 (L): CA 58.710 58.710 58.806 -0.096 RESID 56 (L): CB 40.370 40.370 41.252 -0.882 RESID 56 (L): H 8.140 8.140 9.143 -1.003 RESID 57 (S): N 113.330 113.330 115.118 -1.788 RESID 57 (S): HA 4.370 4.370 4.077 0.293 RESID 57 (S): C 178.310 178.310 177.015 1.295 RESID 57 (S): CA 61.080 61.080 62.333 -1.253 RESID 57 (S): CB 62.530 62.530 62.714 -0.184 RESID 57 (S): H 8.470 8.470 8.318 0.152 RESID 58 (D): N 124.190 124.190 120.595 3.595 RESID 58 (D): HA 4.296 4.296 4.339 -0.043 RESID 58 (D): C 177.400 177.400 176.858 0.542 RESID 58 (D): CA 57.180 57.180 56.855 0.325 RESID 58 (D): CB 40.100 40.100 40.692 -0.592 RESID 58 (D): H 7.930 7.930 7.859 0.071 RESID 59 (Y): N 115.510 115.510 115.018 0.492 RESID 59 (Y): HA 4.670 4.670 4.611 0.059 RESID 59 (Y): C 174.700 174.700 174.436 0.264 RESID 59 (Y): CA 58.250 58.250 57.543 0.707 RESID 59 (Y): CB 40.070 40.070 38.585 1.485 RESID 59 (Y): H 7.250 7.250 7.281 -0.031 RESID 60 (N): N 115.900 115.900 115.130 0.770 RESID 60 (N): HA 4.355 4.355 4.372 -0.017 RESID 60 (N): C 174.340 174.340 174.544 -0.204 RESID 60 (N): CA 54.120 54.120 54.303 -0.183 RESID 60 (N): CB 37.410 37.410 36.424 0.986 RESID 60 (N): H 8.150 8.150 7.910 0.240 RESID 61 (I): N 118.600 118.600 120.414 -1.814 RESID 61 (I): HA 3.393 3.393 3.943 -0.550 RESID 61 (I): C 174.610 174.610 174.950 -0.340 RESID 61 (I): CA 62.420 62.420 61.669 0.751 RESID 61 (I): CB 36.740 36.740 36.966 -0.226 RESID 61 (I): H 7.250 7.250 7.937 -0.687 RESID 62 (Q): N 124.740 124.740 124.916 -0.176 RESID 62 (Q): HA 4.506 4.506 4.875 -0.369 RESID 62 (Q): C 175.970 175.970 175.673 0.297 RESID 62 (Q): CA 53.660 53.660 52.928 0.732 RESID 62 (Q): CB 31.650 31.650 31.873 -0.223 RESID 62 (Q): H 7.610 7.610 7.862 -0.252 RESID 63 (K): N 120.300 120.300 122.459 -2.159 RESID 63 (K): HA 4.001 4.001 3.948 0.053 RESID 63 (K): C 175.810 175.810 177.282 -1.472 RESID 63 (K): CA 57.790 57.790 58.383 -0.593 RESID 63 (K): CB 32.650 32.650 32.389 0.261 RESID 63 (K): H 8.490 8.490 8.744 -0.254 RESID 64 (E): N 113.950 113.950 121.357 -7.407 RESID 64 (E): HA 3.465 3.465 3.552 -0.087 RESID 64 (E): C 175.250 175.250 175.905 -0.655 RESID 64 (E): CA 57.890 57.890 57.763 0.127 RESID 64 (E): CB 25.900 25.900 29.054 -3.154 RESID 64 (E): H 9.280 9.280 8.958 0.322 RESID 65 (S): N 114.730 114.730 115.878 -1.148 RESID 65 (S): HA 4.640 4.640 4.434 0.206 RESID 65 (S): C 172.160 172.160 173.748 -1.588 RESID 65 (S): CA 60.890 60.890 60.864 0.026 RESID 65 (S): CB 64.910 64.910 64.104 0.806 RESID 65 (S): H 7.670 7.670 7.744 -0.074 RESID 66 (T): N 117.110 117.110 119.999 -2.889 RESID 66 (T): HA 5.270 5.270 5.016 0.254 RESID 66 (T): C 173.950 173.950 173.874 0.076 RESID 66 (T): CA 62.340 62.340 61.966 0.374 RESID 66 (T): CB 70.080 70.080 70.879 -0.799 RESID 66 (T): H 8.730 8.730 8.604 0.126 RESID 67 (L): N 127.110 127.110 126.689 0.421 RESID 67 (L): HA 5.060 5.060 4.989 0.071 RESID 67 (L): C 175.770 175.770 175.106 0.664 RESID 67 (L): CA 53.900 53.900 53.850 0.050 RESID 67 (L): CB 44.260 44.260 45.270 -1.010 RESID 67 (L): H 9.410 9.410 9.152 0.258 RESID 68 (H): N 118.380 118.380 120.903 -2.523 RESID 68 (H): HA 5.240 5.240 5.382 -0.142 RESID 68 (H): C 173.150 173.150 173.959 -0.809 RESID 68 (H): CA 55.000 55.000 53.946 1.054 RESID 68 (H): CB 30.530 30.530 32.227 -1.697 RESID 68 (H): H 9.230 9.230 9.302 -0.072 RESID 69 (L): N 124.460 124.460 130.034 -5.574 RESID 69 (L): HA 5.190 5.190 5.105 0.085 RESID 69 (L): C 175.270 175.270 174.770 0.500 RESID 69 (L): CA 53.890 53.890 53.671 0.219 RESID 69 (L): CB 44.380 44.380 44.094 0.286 RESID 69 (L): H 8.340 8.340 8.540 -0.200 RESID 70 (V): N 126.940 126.940 121.017 5.923 RESID 70 (V): HA 4.350 4.350 4.440 -0.090 RESID 70 (V): C 174.000 174.000 174.032 -0.032 RESID 70 (V): CA 60.800 60.800 59.653 1.147 RESID 70 (V): CB 34.910 34.910 35.719 -0.810 RESID 70 (V): H 9.200 9.200 8.890 0.310 RESID 71 (L): N 123.130 123.130 122.419 0.711 RESID 71 (L): HA 5.060 5.060 5.034 0.026 RESID 71 (L): C 177.830 177.830 177.250 0.580 RESID 71 (L): CA 53.940 53.940 53.243 0.697 RESID 71 (L): CB 42.850 42.850 41.168 1.682 RESID 71 (L): H 8.120 8.120 8.312 -0.193 RESID 72 (R): N 123.490 123.490 125.752 -2.262 RESID 72 (R): HA 4.301 4.301 4.324 -0.023 RESID 72 (R): C 175.350 175.350 175.292 0.058 RESID 72 (R): CA 55.610 55.610 56.006 -0.396 RESID 72 (R): CB 31.350 31.350 30.821 0.529 RESID 72 (R): H 8.580 8.580 8.143 0.437 N HA C CA CB H RESID 3 (I): -1.180 -0.325 -0.886 0.738 0.143 -0.246 RESID 4 (F): -1.196 0.074 -0.171 -0.198 -0.201 -0.118 RESID 5 (V): -1.621 0.060 -0.355 -0.599 -0.237 0.017 RESID 6 (K): -0.355 -0.012 -0.311 0.922 1.950 -0.425 RESID 7 (T): 0.052 0.456 0.094 -0.675 0.209 0.535 RESID 8 (L): 1.992 -0.206 1.364 -0.007 0.328 0.197 RESID 9 (T): -4.602 0.066 -0.599 -0.098 0.146 0.120 RESID 10 (G): -1.697 ----- 0.291 0.040 ----- -0.519 RESID 11 (K): 0.349 -0.041 0.100 0.149 -0.146 -0.305 RESID 12 (T): 1.110 0.480 0.106 -0.096 0.727 0.352 RESID 13 (I): -1.570 -0.012 -0.567 -0.408 0.257 0.570 RESID 14 (T): -2.186 -0.226 -0.142 0.260 -0.227 0.250 RESID 15 (L): -1.047 -0.007 -0.616 -0.550 0.999 -0.054 RESID 16 (E): -0.397 -0.366 -0.158 -0.390 -1.838 -0.358 RESID 17 (V): -3.938 -0.042 -0.121 -1.288 1.697 0.072 RESID 18 (E): -1.633 0.214 0.035 -0.583 -0.451 -0.752 RESID 19 (P): ----- -0.177 -2.777 0.062 -0.095 ----- RESID 20 (S): -8.129 0.094 0.386 -1.954 0.709 -1.232 RESID 21 (D): -1.393 0.054 0.675 0.658 -0.610 0.291 RESID 22 (T): -3.976 0.274 0.697 -2.370 0.254 -0.303 RESID 23 (I): -0.935 -0.284 1.302 0.196 -2.347 -0.197 RESID 24 (E): -0.247 0.047 0.298 0.203 -1.173 1.482 RESID 25 (N): 3.151 -0.022 0.484 0.161 -0.114 0.246 RESID 26 (V): 0.605 -0.305 0.476 1.553 -0.945 0.334 RESID 27 (K): -1.991 0.348 1.640 -0.556 1.306 0.206 RESID 28 (A): 2.462 0.082 1.166 0.289 -0.594 -0.005 RESID 29 (K): 0.401 0.189 1.796 0.649 0.930 0.387 RESID 30 (I): 0.893 -0.229 0.922 1.490 -1.102 0.414 RESID 31 (Q): 1.807 -0.311 0.652 0.863 -1.076 0.207 RESID 32 (D): 1.120 -0.233 0.460 1.402 0.534 -0.317 RESID 33 (K): -3.708 -0.113 0.880 0.299 -0.258 -0.060 RESID 34 (E): -3.093 0.121 0.601 -1.118 1.304 0.275 RESID 35 (G): -0.869 ----- -0.299 0.141 ----- 0.160 RESID 36 (I): -2.683 0.092 -1.182 -0.082 2.069 -1.601 RESID 37 (P): ----- -0.089 0.563 0.217 0.790 ----- RESID 38 (P): ----- -0.000 -0.102 0.223 1.090 ----- RESID 39 (D): -0.837 0.103 -0.207 -1.155 -0.927 -0.182 RESID 40 (Q): 1.474 0.098 -0.697 0.380 0.744 0.225 RESID 41 (Q): -2.174 -0.145 1.626 0.496 1.855 -0.031 RESID 42 (R): -2.461 -0.068 0.141 -0.087 -0.735 -0.307 RESID 43 (L): -3.810 ----- 0.119 -1.544 2.249 -0.027 RESID 44 (I): -0.490 0.008 0.911 -1.497 0.349 0.444 RESID 45 (F): -2.529 0.329 -1.346 -1.864 3.332 0.659 RESID 46 (A): 12.344 -0.645 -1.039 -0.489 -2.607 0.469 RESID 47 (G): -2.944 ----- 0.322 0.167 ----- 0.074 RESID 48 (K): 1.254 0.052 -0.373 -0.926 -1.161 0.105 RESID 49 (Q): 1.251 -0.129 0.172 0.081 -0.091 0.157 RESID 50 (L): -0.141 -0.355 0.896 0.053 -1.614 -0.376 RESID 51 (E): 1.175 -0.058 -1.290 0.979 -0.958 -0.105 RESID 52 (D): -5.125 -0.131 0.118 0.024 -0.117 -0.623 RESID 53 (G): 0.930 ----- 1.054 0.390 ----- 0.836 RESID 54 (R): -1.652 -0.023 -0.143 0.210 -0.673 0.043 RESID 55 (T): -4.061 0.018 0.305 -0.527 1.177 -0.308 RESID 56 (L): -5.125 0.183 1.734 -0.096 -0.882 -1.003 RESID 57 (S): -1.788 0.293 1.295 -1.253 -0.184 0.152 RESID 58 (D): 3.595 -0.043 0.542 0.325 -0.592 0.071 RESID 59 (Y): 0.492 0.059 0.264 0.707 1.485 -0.031 RESID 60 (N): 0.770 -0.017 -0.204 -0.183 0.986 0.240 RESID 61 (I): -1.814 -0.550 -0.340 0.751 -0.226 -0.687 RESID 62 (Q): -0.176 -0.369 0.297 0.732 -0.223 -0.252 RESID 63 (K): -2.159 0.053 -1.472 -0.593 0.261 -0.254 RESID 64 (E): -7.407 -0.087 -0.655 0.127 -3.154 0.322 RESID 65 (S): -1.148 0.206 -1.588 0.026 0.806 -0.074 RESID 66 (T): -2.889 0.254 0.076 0.374 -0.799 0.126 RESID 67 (L): 0.421 0.071 0.664 0.050 -1.010 0.258 RESID 68 (H): -2.523 -0.142 -0.809 1.054 -1.697 -0.072 RESID 69 (L): -5.574 0.085 0.500 0.219 0.286 -0.200 RESID 70 (V): 5.923 -0.090 -0.032 1.147 -0.810 0.310 RESID 71 (L): 0.711 0.026 0.580 0.697 1.682 -0.193 RESID 72 (R): -2.262 -0.023 0.058 -0.396 0.529 0.437 DATA CS_STAT_INFO N RMS: 3.108 ppm Count: 68 Average Difference: 0.878 +/- 3.004 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 74 Average Difference: 0.007 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 71 Average Difference: -0.123 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 0.790 ppm Count: 71 Average Difference: 0.020 +/- 0.795 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 67 Average Difference: -0.018 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 68 Average Difference: -0.005 +/- 0.463 ppm ############################################################################ For conformer 299: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 122.008 1.212 RESID 2 (Q): HA 5.249 5.249 5.385 -0.136 RESID 2 (Q): C 175.920 175.920 174.822 1.098 RESID 2 (Q): CA 55.080 55.080 55.013 0.067 RESID 2 (Q): CB 30.760 30.760 31.115 -0.355 RESID 2 (Q): H 8.900 8.900 8.456 0.444 RESID 3 (I): N 115.340 115.340 117.942 -2.602 RESID 3 (I): HA 4.213 4.213 4.755 -0.542 RESID 3 (I): C 172.450 172.450 173.255 -0.805 RESID 3 (I): CA 59.570 59.570 59.029 0.541 RESID 3 (I): CB 42.210 42.210 42.057 0.153 RESID 3 (I): H 8.320 8.320 8.769 -0.449 RESID 4 (F): N 118.110 118.110 117.999 0.111 RESID 4 (F): HA 5.630 5.630 5.548 0.082 RESID 4 (F): C 175.320 175.320 175.149 0.171 RESID 4 (F): CA 55.210 55.210 55.868 -0.659 RESID 4 (F): CB 41.480 41.480 41.700 -0.220 RESID 4 (F): H 8.610 8.610 8.313 0.297 RESID 5 (V): N 121.000 121.000 122.567 -1.567 RESID 5 (V): HA 4.725 4.725 4.647 0.078 RESID 5 (V): C 174.870 174.870 174.917 -0.047 RESID 5 (V): CA 60.620 60.620 61.394 -0.774 RESID 5 (V): CB 34.230 34.230 34.281 -0.051 RESID 5 (V): H 9.300 9.300 9.184 0.116 RESID 6 (K): N 127.520 127.520 128.496 -0.976 RESID 6 (K): HA 5.367 5.367 5.358 0.009 RESID 6 (K): C 177.140 177.140 176.418 0.722 RESID 6 (K): CA 54.520 54.520 54.447 0.073 RESID 6 (K): CB 35.050 35.050 34.554 0.496 RESID 6 (K): H 8.820 8.820 9.060 -0.240 RESID 7 (T): N 115.400 115.400 116.464 -1.064 RESID 7 (T): HA 4.970 4.970 4.512 0.458 RESID 7 (T): C 176.910 176.910 176.098 0.812 RESID 7 (T): CA 60.470 60.470 61.473 -1.003 RESID 7 (T): CB 70.630 70.630 70.549 0.081 RESID 7 (T): H 8.730 8.730 8.640 0.090 RESID 8 (L): N 121.330 121.330 124.335 -3.005 RESID 8 (L): HA 4.310 4.310 4.141 0.169 RESID 8 (L): C 178.800 178.800 177.692 1.108 RESID 8 (L): CA 57.580 57.580 57.735 -0.155 RESID 8 (L): CB 41.970 41.970 42.128 -0.158 RESID 8 (L): H 9.100 9.100 8.679 0.421 RESID 9 (T): N 105.590 105.590 109.084 -3.494 RESID 9 (T): HA 4.428 4.428 4.335 0.093 RESID 9 (T): C 175.520 175.520 175.193 0.327 RESID 9 (T): CA 61.400 61.400 61.517 -0.117 RESID 9 (T): CB 69.140 69.140 69.198 -0.059 RESID 9 (T): H 7.630 7.630 7.641 -0.011 RESID 10 (G): N 108.890 108.890 111.353 -2.463 RESID 10 (G): C 174.070 174.070 173.589 0.481 RESID 10 (G): CA 45.460 45.460 45.335 0.125 RESID 10 (G): H 7.810 7.810 8.289 -0.479 RESID 11 (K): N 121.600 121.600 120.040 1.560 RESID 11 (K): HA 4.361 4.361 4.612 -0.251 RESID 11 (K): C 175.940 175.940 175.677 0.263 RESID 11 (K): CA 56.280 56.280 54.711 1.569 RESID 11 (K): CB 33.200 33.200 34.905 -1.705 RESID 11 (K): H 7.280 7.280 7.563 -0.283 RESID 12 (T): N 120.440 120.440 119.676 0.764 RESID 12 (T): HA 5.046 5.046 5.024 0.022 RESID 12 (T): C 174.320 174.320 174.275 0.045 RESID 12 (T): CA 62.390 62.390 61.654 0.737 RESID 12 (T): CB 69.910 69.910 69.936 -0.026 RESID 12 (T): H 8.650 8.650 8.482 0.168 RESID 13 (I): N 127.110 127.110 122.369 4.741 RESID 13 (I): HA 4.544 4.544 4.785 -0.241 RESID 13 (I): C 175.220 175.220 174.680 0.540 RESID 13 (I): CA 59.980 59.980 59.118 0.862 RESID 13 (I): CB 40.950 40.950 41.537 -0.587 RESID 13 (I): H 9.450 9.450 8.953 0.497 RESID 14 (T): N 121.520 121.520 117.043 4.477 RESID 14 (T): HA 4.964 4.964 5.192 -0.228 RESID 14 (T): C 173.790 173.790 174.282 -0.492 RESID 14 (T): CA 61.940 61.940 60.921 1.019 RESID 14 (T): CB 69.650 69.650 69.724 -0.074 RESID 14 (T): H 8.710 8.710 8.275 0.435 RESID 15 (L): N 124.800 124.800 127.526 -2.726 RESID 15 (L): HA 4.780 4.780 4.727 0.053 RESID 15 (L): C 174.670 174.670 175.355 -0.685 RESID 15 (L): CA 52.830 52.830 53.849 -1.019 RESID 15 (L): CB 47.070 47.070 46.143 0.927 RESID 15 (L): H 8.710 8.710 8.829 -0.119 RESID 16 (E): N 122.160 122.160 122.034 0.126 RESID 16 (E): HA 4.917 4.917 5.309 -0.392 RESID 16 (E): C 175.860 175.860 176.045 -0.185 RESID 16 (E): CA 54.820 54.820 55.762 -0.942 RESID 16 (E): CB 29.450 29.450 31.088 -1.638 RESID 16 (E): H 8.140 8.140 8.679 -0.539 RESID 17 (V): N 117.210 117.210 118.949 -1.739 RESID 17 (V): HA 4.714 4.714 4.826 -0.112 RESID 17 (V): C 174.160 174.160 174.788 -0.628 RESID 17 (V): CA 58.430 58.430 59.282 -0.852 RESID 17 (V): CB 36.400 36.400 35.709 0.691 RESID 17 (V): H 8.900 8.900 8.965 -0.065 RESID 18 (E): N 118.990 118.990 122.300 -3.310 RESID 18 (E): HA 5.079 5.079 4.872 0.207 RESID 18 (E): C 176.160 176.160 175.308 0.852 RESID 18 (E): CA 52.720 52.720 52.404 0.316 RESID 18 (E): CB 30.310 30.310 30.174 0.136 RESID 18 (E): H 8.640 8.640 8.543 0.097 RESID 19 (P): HA 4.141 4.141 4.314 -0.173 RESID 19 (P): C 175.310 175.310 177.257 -1.947 RESID 19 (P): CA 65.470 65.470 65.269 0.202 RESID 19 (P): CB 31.950 31.950 31.789 0.161 RESID 20 (S): N 103.400 103.400 110.752 -7.352 RESID 20 (S): HA 4.370 4.370 4.324 0.046 RESID 20 (S): C 174.660 174.660 174.597 0.063 RESID 20 (S): CA 57.400 57.400 58.596 -1.196 RESID 20 (S): CB 63.370 63.370 62.847 0.523 RESID 20 (S): H 7.040 7.040 8.276 -1.236 RESID 21 (D): N 123.480 123.480 124.645 -1.165 RESID 21 (D): HA 4.695 4.695 4.878 -0.183 RESID 21 (D): C 176.360 176.360 176.140 0.220 RESID 21 (D): CA 55.700 55.700 54.626 1.074 RESID 21 (D): CB 40.800 40.800 41.743 -0.943 RESID 21 (D): H 8.030 8.030 7.847 0.183 RESID 22 (T): N 108.800 108.800 113.565 -4.765 RESID 22 (T): HA 4.920 4.920 5.046 -0.126 RESID 22 (T): C 176.750 176.750 176.413 0.337 RESID 22 (T): CA 59.690 59.690 61.396 -1.706 RESID 22 (T): CB 71.200 71.200 70.277 0.923 RESID 22 (T): H 7.900 7.900 8.215 -0.315 RESID 23 (I): N 121.190 121.190 121.845 -0.655 RESID 23 (I): HA 3.657 3.657 3.752 -0.095 RESID 23 (I): C 179.040 179.040 177.668 1.372 RESID 23 (I): CA 62.260 62.260 63.154 -0.894 RESID 23 (I): CB 34.350 34.350 36.287 -1.937 RESID 23 (I): H 8.560 8.560 8.337 0.223 RESID 24 (E): N 120.830 120.830 121.189 -0.359 RESID 24 (E): HA 3.917 3.917 3.825 0.092 RESID 24 (E): C 178.640 178.640 178.630 0.010 RESID 24 (E): CA 60.220 60.220 60.114 0.106 RESID 24 (E): CB 28.280 28.280 29.384 -1.104 RESID 24 (E): H 9.760 9.760 7.975 1.785 RESID 25 (N): N 120.570 120.570 117.980 2.590 RESID 25 (N): HA 4.525 4.525 4.433 0.092 RESID 25 (N): C 178.380 178.380 177.817 0.563 RESID 25 (N): CA 56.060 56.060 56.361 -0.301 RESID 25 (N): CB 38.450 38.450 38.634 -0.184 RESID 25 (N): H 7.920 7.920 7.670 0.250 RESID 26 (V): N 121.710 121.710 119.651 2.059 RESID 26 (V): HA 3.397 3.397 3.661 -0.264 RESID 26 (V): C 177.950 177.950 178.158 -0.208 RESID 26 (V): CA 67.660 67.660 66.181 1.479 RESID 26 (V): CB 30.840 30.840 31.031 -0.191 RESID 26 (V): H 8.070 8.070 7.862 0.208 RESID 27 (K): N 118.860 118.860 119.808 -0.948 RESID 27 (K): HA 4.580 4.580 4.180 0.400 RESID 27 (K): C 180.550 180.550 179.204 1.346 RESID 27 (K): CA 59.250 59.250 59.544 -0.294 RESID 27 (K): CB 33.730 33.730 32.093 1.637 RESID 27 (K): H 8.560 8.560 8.480 0.080 RESID 28 (A): N 123.440 123.440 122.368 1.072 RESID 28 (A): HA 4.160 4.160 4.126 0.034 RESID 28 (A): C 180.300 180.300 179.218 1.082 RESID 28 (A): CA 55.370 55.370 54.937 0.433 RESID 28 (A): CB 17.710 17.710 18.506 -0.796 RESID 28 (A): H 8.060 8.060 8.107 -0.047 RESID 29 (K): N 119.940 119.940 118.594 1.346 RESID 29 (K): HA 4.207 4.207 4.050 0.157 RESID 29 (K): C 180.320 180.320 179.310 1.010 RESID 29 (K): CA 59.650 59.650 59.217 0.433 RESID 29 (K): CB 33.290 33.290 32.398 0.892 RESID 29 (K): H 7.850 7.850 8.017 -0.167 RESID 30 (I): N 121.080 121.080 120.611 0.469 RESID 30 (I): HA 3.507 3.507 3.630 -0.123 RESID 30 (I): C 178.310 178.310 177.387 0.923 RESID 30 (I): CA 66.150 66.150 64.957 1.193 RESID 30 (I): CB 36.800 36.800 37.698 -0.898 RESID 30 (I): H 8.280 8.280 7.904 0.376 RESID 31 (Q): N 123.490 123.490 120.539 2.951 RESID 31 (Q): HA 3.829 3.829 3.890 -0.061 RESID 31 (Q): C 178.890 178.890 178.390 0.500 RESID 31 (Q): CA 60.000 60.000 59.420 0.579 RESID 31 (Q): CB 27.720 27.720 28.432 -0.712 RESID 31 (Q): H 8.580 8.580 7.880 0.700 RESID 32 (D): N 119.360 119.360 119.205 0.155 RESID 32 (D): HA 4.354 4.354 4.402 -0.048 RESID 32 (D): C 177.250 177.250 177.848 -0.598 RESID 32 (D): CA 57.190 57.190 56.837 0.353 RESID 32 (D): CB 40.580 40.580 40.745 -0.165 RESID 32 (D): H 8.010 8.010 7.930 0.080 RESID 33 (K): N 115.130 115.130 117.084 -1.954 RESID 33 (K): HA 4.337 4.337 4.368 -0.031 RESID 33 (K): C 177.870 177.870 177.776 0.094 RESID 33 (K): CA 58.050 58.050 57.753 0.297 RESID 33 (K): CB 34.170 34.170 33.404 0.766 RESID 33 (K): H 7.430 7.430 7.412 0.018 RESID 34 (E): N 113.870 113.870 114.261 -0.391 RESID 34 (E): HA 4.625 4.625 4.505 0.120 RESID 34 (E): C 177.840 177.840 177.042 0.798 RESID 34 (E): CA 55.170 55.170 56.220 -1.050 RESID 34 (E): CB 32.660 32.660 32.740 -0.080 RESID 34 (E): H 8.740 8.740 8.219 0.521 RESID 35 (G): N 108.650 108.650 109.090 -0.440 RESID 35 (G): C 173.960 173.960 174.302 -0.342 RESID 35 (G): CA 46.080 46.080 45.764 0.316 RESID 35 (G): H 8.530 8.530 8.408 0.122 RESID 36 (I): N 119.880 119.880 121.953 -2.073 RESID 36 (I): HA 4.445 4.445 4.288 0.157 RESID 36 (I): C 173.590 173.590 174.115 -0.525 RESID 36 (I): CA 57.750 57.750 58.220 -0.470 RESID 36 (I): CB 40.580 40.580 38.269 2.311 RESID 36 (I): H 6.150 6.150 7.736 -1.586 RESID 37 (P): HA 4.634 4.634 4.748 -0.114 RESID 37 (P): C 176.940 176.940 175.758 1.182 RESID 37 (P): CA 61.660 61.660 61.758 -0.098 RESID 37 (P): CB 31.850 31.850 31.373 0.477 RESID 38 (P): HA 4.117 4.117 4.128 -0.011 RESID 38 (P): C 178.320 178.320 178.446 -0.126 RESID 38 (P): CA 66.260 66.260 65.950 0.310 RESID 38 (P): CB 32.890 32.890 31.641 1.249 RESID 39 (D): N 113.380 113.380 114.464 -1.084 RESID 39 (D): HA 4.430 4.430 4.330 0.100 RESID 39 (D): C 177.090 177.090 177.864 -0.774 RESID 39 (D): CA 55.640 55.640 56.930 -1.290 RESID 39 (D): CB 39.540 39.540 39.447 0.093 RESID 39 (D): H 8.550 8.550 8.879 -0.329 RESID 40 (Q): N 116.780 116.780 117.226 -0.446 RESID 40 (Q): HA 4.464 4.464 4.417 0.047 RESID 40 (Q): C 175.380 175.380 176.441 -1.061 RESID 40 (Q): CA 55.640 55.640 55.252 0.388 RESID 40 (Q): CB 30.140 30.140 29.128 1.012 RESID 40 (Q): H 7.820 7.820 7.596 0.224 RESID 41 (Q): N 117.720 117.720 120.305 -2.585 RESID 41 (Q): HA 4.244 4.244 4.177 0.067 RESID 41 (Q): C 176.300 176.300 174.932 1.368 RESID 41 (Q): CA 56.470 56.470 57.072 -0.602 RESID 41 (Q): CB 31.650 31.650 29.365 2.285 RESID 41 (Q): H 7.480 7.480 7.837 -0.357 RESID 42 (R): N 122.680 122.680 124.613 -1.933 RESID 42 (R): HA 4.500 4.500 4.615 -0.115 RESID 42 (R): C 174.050 174.050 174.161 -0.111 RESID 42 (R): CA 55.050 55.050 55.028 0.022 RESID 42 (R): CB 31.750 31.750 32.710 -0.960 RESID 42 (R): H 8.530 8.530 8.506 0.024 RESID 43 (L): N 124.040 124.040 128.001 -3.961 RESID 43 (L): C 175.290 175.290 175.649 -0.359 RESID 43 (L): CA 52.980 52.980 53.849 -0.869 RESID 43 (L): CB 45.790 45.790 43.850 1.940 RESID 43 (L): H 8.820 8.820 8.776 0.044 RESID 44 (I): N 121.920 121.920 121.578 0.342 RESID 44 (I): HA 4.992 4.992 5.344 -0.352 RESID 44 (I): C 176.060 176.060 174.470 1.590 RESID 44 (I): CA 58.980 58.980 59.845 -0.865 RESID 44 (I): CB 41.420 41.420 41.480 -0.060 RESID 44 (I): H 9.030 9.030 9.216 -0.186 RESID 45 (F): N 125.390 125.390 127.080 -1.690 RESID 45 (F): HA 5.045 5.045 5.057 -0.012 RESID 45 (F): C 174.470 174.470 174.461 0.009 RESID 45 (F): CA 57.020 57.020 56.567 0.453 RESID 45 (F): CB 43.760 43.760 42.974 0.786 RESID 45 (F): H 8.830 8.830 8.838 -0.007 RESID 46 (A): N 132.200 132.200 130.737 1.463 RESID 46 (A): HA 3.690 3.690 3.680 0.010 RESID 46 (A): C 177.290 177.290 177.480 -0.190 RESID 46 (A): CA 52.540 52.540 52.800 -0.260 RESID 46 (A): CB 16.570 16.570 16.360 0.210 RESID 46 (A): H 8.810 8.810 8.917 -0.107 RESID 47 (G): N 102.340 102.340 104.831 -2.491 RESID 47 (G): C 173.810 173.810 174.649 -0.839 RESID 47 (G): CA 45.350 45.350 45.400 -0.050 RESID 47 (G): H 8.130 8.130 8.549 -0.419 RESID 48 (K): N 121.570 121.570 121.335 0.235 RESID 48 (K): HA 4.622 4.622 4.563 0.059 RESID 48 (K): C 174.700 174.700 175.228 -0.528 RESID 48 (K): CA 54.550 54.550 55.199 -0.649 RESID 48 (K): CB 34.530 34.530 34.351 0.179 RESID 48 (K): H 7.980 7.980 7.792 0.188 RESID 49 (Q): N 122.410 122.410 123.579 -1.169 RESID 49 (Q): HA 4.560 4.560 4.618 -0.058 RESID 49 (Q): C 175.670 175.670 175.757 -0.087 RESID 49 (Q): CA 55.740 55.740 55.450 0.290 RESID 49 (Q): CB 29.000 29.000 28.923 0.077 RESID 49 (Q): H 8.600 8.600 8.540 0.060 RESID 50 (L): N 125.520 125.520 129.974 -4.454 RESID 50 (L): HA 4.090 4.090 4.459 -0.369 RESID 50 (L): C 176.660 176.660 176.319 0.341 RESID 50 (L): CA 54.240 54.240 54.736 -0.495 RESID 50 (L): CB 41.570 41.570 41.589 -0.019 RESID 50 (L): H 8.530 8.530 8.693 -0.163 RESID 51 (E): N 122.940 122.940 124.461 -1.521 RESID 51 (E): HA 4.488 4.488 4.602 -0.114 RESID 51 (E): C 175.870 175.870 176.894 -1.024 RESID 51 (E): CA 55.960 55.960 54.913 1.047 RESID 51 (E): CB 31.570 31.570 31.436 0.134 RESID 51 (E): H 8.400 8.400 8.833 -0.433 RESID 52 (D): N 120.030 120.030 121.901 -1.871 RESID 52 (D): HA 4.359 4.359 4.476 -0.117 RESID 52 (D): C 177.330 177.330 177.614 -0.284 RESID 52 (D): CA 56.960 56.960 57.320 -0.360 RESID 52 (D): CB 40.850 40.850 40.643 0.207 RESID 52 (D): H 8.160 8.160 8.843 -0.683 RESID 53 (G): N 106.660 106.660 106.411 0.249 RESID 53 (G): C 174.870 174.870 173.837 1.033 RESID 53 (G): CA 45.170 45.170 44.905 0.265 RESID 53 (G): H 9.390 9.390 8.564 0.826 RESID 54 (R): N 119.050 119.050 119.857 -0.807 RESID 54 (R): HA 4.695 4.695 4.478 0.217 RESID 54 (R): C 175.350 175.350 176.482 -1.132 RESID 54 (R): CA 54.390 54.390 55.008 -0.618 RESID 54 (R): CB 32.650 32.650 32.222 0.428 RESID 54 (R): H 7.460 7.460 7.260 0.200 RESID 55 (T): N 108.400 108.400 112.798 -4.398 RESID 55 (T): HA 5.240 5.240 4.621 0.619 RESID 55 (T): C 176.560 176.560 175.983 0.577 RESID 55 (T): CA 59.690 59.690 61.145 -1.455 RESID 55 (T): CB 72.260 72.260 70.403 1.858 RESID 55 (T): H 8.730 8.730 9.112 -0.382 RESID 56 (L): N 117.920 117.920 121.754 -3.834 RESID 56 (L): HA 4.060 4.060 4.067 -0.007 RESID 56 (L): C 180.810 180.810 178.763 2.047 RESID 56 (L): CA 58.710 58.710 57.953 0.757 RESID 56 (L): CB 40.370 40.370 41.534 -1.164 RESID 56 (L): H 8.140 8.140 8.723 -0.583 RESID 57 (S): N 113.330 113.330 116.183 -2.853 RESID 57 (S): HA 4.370 4.370 4.119 0.251 RESID 57 (S): C 178.310 178.310 176.653 1.657 RESID 57 (S): CA 61.080 61.080 62.596 -1.516 RESID 57 (S): CB 62.530 62.530 62.821 -0.291 RESID 57 (S): H 8.470 8.470 8.349 0.121 RESID 58 (D): N 124.190 124.190 121.147 3.043 RESID 58 (D): HA 4.296 4.296 4.309 -0.013 RESID 58 (D): C 177.400 177.400 176.710 0.690 RESID 58 (D): CA 57.180 57.180 56.684 0.496 RESID 58 (D): CB 40.100 40.100 40.434 -0.334 RESID 58 (D): H 7.930 7.930 7.956 -0.026 RESID 59 (Y): N 115.510 115.510 115.559 -0.049 RESID 59 (Y): HA 4.670 4.670 4.669 0.001 RESID 59 (Y): C 174.700 174.700 174.462 0.238 RESID 59 (Y): CA 58.250 58.250 57.396 0.854 RESID 59 (Y): CB 40.070 40.070 39.127 0.943 RESID 59 (Y): H 7.250 7.250 7.355 -0.105 RESID 60 (N): N 115.900 115.900 115.330 0.570 RESID 60 (N): HA 4.355 4.355 4.382 -0.027 RESID 60 (N): C 174.340 174.340 174.930 -0.590 RESID 60 (N): CA 54.120 54.120 54.239 -0.119 RESID 60 (N): CB 37.410 37.410 36.968 0.442 RESID 60 (N): H 8.150 8.150 8.052 0.098 RESID 61 (I): N 118.600 118.600 118.382 0.218 RESID 61 (I): HA 3.393 3.393 3.736 -0.343 RESID 61 (I): C 174.610 174.610 175.937 -1.327 RESID 61 (I): CA 62.420 62.420 61.154 1.266 RESID 61 (I): CB 36.740 36.740 36.969 -0.229 RESID 61 (I): H 7.250 7.250 7.452 -0.202 RESID 62 (Q): N 124.740 124.740 123.380 1.360 RESID 62 (Q): HA 4.506 4.506 4.795 -0.289 RESID 62 (Q): C 175.970 175.970 175.418 0.552 RESID 62 (Q): CA 53.660 53.660 53.499 0.161 RESID 62 (Q): CB 31.650 31.650 32.845 -1.195 RESID 62 (Q): H 7.610 7.610 7.898 -0.288 RESID 63 (K): N 120.300 120.300 122.231 -1.931 RESID 63 (K): HA 4.001 4.001 4.104 -0.103 RESID 63 (K): C 175.810 175.810 177.072 -1.262 RESID 63 (K): CA 57.790 57.790 57.725 0.065 RESID 63 (K): CB 32.650 32.650 32.327 0.323 RESID 63 (K): H 8.490 8.490 8.611 -0.121 RESID 64 (E): N 113.950 113.950 118.925 -4.975 RESID 64 (E): HA 3.465 3.465 3.896 -0.431 RESID 64 (E): C 175.250 175.250 175.364 -0.114 RESID 64 (E): CA 57.890 57.890 58.115 -0.225 RESID 64 (E): CB 25.900 25.900 29.408 -3.508 RESID 64 (E): H 9.280 9.280 8.919 0.361 RESID 65 (S): N 114.730 114.730 115.584 -0.854 RESID 65 (S): HA 4.640 4.640 4.620 0.020 RESID 65 (S): C 172.160 172.160 173.700 -1.540 RESID 65 (S): CA 60.890 60.890 60.264 0.626 RESID 65 (S): CB 64.910 64.910 63.796 1.114 RESID 65 (S): H 7.670 7.670 7.607 0.063 RESID 66 (T): N 117.110 117.110 119.885 -2.775 RESID 66 (T): HA 5.270 5.270 5.226 0.044 RESID 66 (T): C 173.950 173.950 174.326 -0.376 RESID 66 (T): CA 62.340 62.340 61.999 0.341 RESID 66 (T): CB 70.080 70.080 70.014 0.066 RESID 66 (T): H 8.730 8.730 8.428 0.302 RESID 67 (L): N 127.110 127.110 128.133 -1.023 RESID 67 (L): HA 5.060 5.060 4.757 0.303 RESID 67 (L): C 175.770 175.770 175.630 0.140 RESID 67 (L): CA 53.900 53.900 53.955 -0.055 RESID 67 (L): CB 44.260 44.260 44.434 -0.174 RESID 67 (L): H 9.410 9.410 9.084 0.326 RESID 68 (H): N 118.380 118.380 118.764 -0.384 RESID 68 (H): HA 5.240 5.240 5.272 -0.032 RESID 68 (H): C 173.150 173.150 174.151 -1.001 RESID 68 (H): CA 55.000 55.000 55.243 -0.243 RESID 68 (H): CB 30.530 30.530 31.656 -1.126 RESID 68 (H): H 9.230 9.230 8.986 0.244 RESID 69 (L): N 124.460 124.460 125.910 -1.450 RESID 69 (L): HA 5.190 5.190 5.626 -0.436 RESID 69 (L): C 175.270 175.270 174.711 0.559 RESID 69 (L): CA 53.890 53.890 53.094 0.796 RESID 69 (L): CB 44.380 44.380 45.188 -0.808 RESID 69 (L): H 8.340 8.340 8.924 -0.584 RESID 70 (V): N 126.940 126.940 118.845 8.095 RESID 70 (V): HA 4.350 4.350 4.566 -0.216 RESID 70 (V): C 174.000 174.000 173.864 0.136 RESID 70 (V): CA 60.800 60.800 60.018 0.782 RESID 70 (V): CB 34.910 34.910 35.648 -0.738 RESID 70 (V): H 9.200 9.200 9.019 0.181 RESID 71 (L): N 123.130 123.130 120.908 2.222 RESID 71 (L): HA 5.060 5.060 4.986 0.074 RESID 71 (L): C 177.830 177.830 177.057 0.773 RESID 71 (L): CA 53.940 53.940 52.910 1.030 RESID 71 (L): CB 42.850 42.850 43.974 -1.124 RESID 71 (L): H 8.120 8.120 8.234 -0.114 RESID 72 (R): N 123.490 123.490 120.777 2.713 RESID 72 (R): HA 4.301 4.301 4.227 0.074 RESID 72 (R): C 175.350 175.350 176.505 -1.155 RESID 72 (R): CA 55.610 55.610 56.127 -0.517 RESID 72 (R): CB 31.350 31.350 30.757 0.593 RESID 72 (R): H 8.580 8.580 7.957 0.623 N HA C CA CB H RESID 3 (I): -2.602 -0.542 -0.805 0.541 0.153 -0.449 RESID 4 (F): 0.111 0.082 0.171 -0.659 -0.220 0.297 RESID 5 (V): -1.567 0.078 -0.047 -0.774 -0.051 0.116 RESID 6 (K): -0.976 0.009 0.722 0.073 0.496 -0.240 RESID 7 (T): -1.064 0.458 0.812 -1.003 0.081 0.090 RESID 8 (L): -3.005 0.169 1.108 -0.155 -0.158 0.421 RESID 9 (T): -3.494 0.093 0.327 -0.117 -0.059 -0.011 RESID 10 (G): -2.463 ----- 0.481 0.125 ----- -0.479 RESID 11 (K): 1.560 -0.251 0.263 1.569 -1.705 -0.283 RESID 12 (T): 0.764 0.022 0.045 0.737 -0.026 0.168 RESID 13 (I): 4.741 -0.241 0.540 0.862 -0.587 0.497 RESID 14 (T): 4.477 -0.228 -0.492 1.019 -0.074 0.435 RESID 15 (L): -2.726 0.053 -0.685 -1.019 0.927 -0.119 RESID 16 (E): 0.126 -0.392 -0.185 -0.942 -1.638 -0.539 RESID 17 (V): -1.739 -0.112 -0.628 -0.852 0.691 -0.065 RESID 18 (E): -3.310 0.207 0.852 0.316 0.136 0.097 RESID 19 (P): ----- -0.173 -1.947 0.202 0.161 ----- RESID 20 (S): -7.352 0.046 0.063 -1.196 0.523 -1.236 RESID 21 (D): -1.165 -0.183 0.220 1.074 -0.943 0.183 RESID 22 (T): -4.765 -0.126 0.337 -1.706 0.923 -0.315 RESID 23 (I): -0.655 -0.095 1.372 -0.894 -1.937 0.223 RESID 24 (E): -0.359 0.092 0.010 0.106 -1.104 1.785 RESID 25 (N): 2.590 0.092 0.563 -0.301 -0.184 0.250 RESID 26 (V): 2.059 -0.264 -0.208 1.479 -0.191 0.208 RESID 27 (K): -0.948 0.400 1.346 -0.294 1.637 0.080 RESID 28 (A): 1.072 0.034 1.082 0.433 -0.796 -0.047 RESID 29 (K): 1.346 0.157 1.010 0.433 0.892 -0.167 RESID 30 (I): 0.469 -0.123 0.923 1.193 -0.898 0.376 RESID 31 (Q): 2.951 -0.061 0.500 0.579 -0.712 0.700 RESID 32 (D): 0.155 -0.048 -0.598 0.353 -0.165 0.080 RESID 33 (K): -1.954 -0.031 0.094 0.297 0.766 0.018 RESID 34 (E): -0.391 0.120 0.798 -1.050 -0.080 0.521 RESID 35 (G): -0.440 ----- -0.342 0.316 ----- 0.122 RESID 36 (I): -2.073 0.157 -0.525 -0.470 2.311 -1.586 RESID 37 (P): ----- -0.114 1.182 -0.098 0.477 ----- RESID 38 (P): ----- -0.011 -0.126 0.310 1.249 ----- RESID 39 (D): -1.084 0.100 -0.774 -1.290 0.093 -0.329 RESID 40 (Q): -0.446 0.047 -1.061 0.388 1.012 0.224 RESID 41 (Q): -2.585 0.067 1.368 -0.602 2.285 -0.357 RESID 42 (R): -1.933 -0.115 -0.111 0.022 -0.960 0.024 RESID 43 (L): -3.961 ----- -0.359 -0.869 1.940 0.044 RESID 44 (I): 0.342 -0.352 1.590 -0.865 -0.060 -0.186 RESID 45 (F): -1.690 -0.012 0.009 0.453 0.786 -0.007 RESID 46 (A): 1.463 0.010 -0.190 -0.260 0.210 -0.107 RESID 47 (G): -2.491 ----- -0.839 -0.050 ----- -0.419 RESID 48 (K): 0.235 0.059 -0.528 -0.649 0.179 0.188 RESID 49 (Q): -1.169 -0.058 -0.087 0.290 0.077 0.060 RESID 50 (L): -4.454 -0.369 0.341 -0.495 -0.019 -0.163 RESID 51 (E): -1.521 -0.114 -1.024 1.047 0.134 -0.433 RESID 52 (D): -1.871 -0.117 -0.284 -0.360 0.207 -0.683 RESID 53 (G): 0.249 ----- 1.033 0.265 ----- 0.826 RESID 54 (R): -0.807 0.217 -1.132 -0.618 0.428 0.200 RESID 55 (T): -4.398 0.619 0.577 -1.455 1.858 -0.382 RESID 56 (L): -3.834 -0.007 2.047 0.757 -1.164 -0.583 RESID 57 (S): -2.853 0.251 1.657 -1.516 -0.291 0.121 RESID 58 (D): 3.043 -0.013 0.690 0.496 -0.334 -0.026 RESID 59 (Y): -0.049 0.001 0.238 0.854 0.943 -0.105 RESID 60 (N): 0.570 -0.027 -0.590 -0.119 0.442 0.098 RESID 61 (I): 0.218 -0.343 -1.327 1.266 -0.229 -0.202 RESID 62 (Q): 1.360 -0.289 0.552 0.161 -1.195 -0.288 RESID 63 (K): -1.931 -0.103 -1.262 0.065 0.323 -0.121 RESID 64 (E): -4.975 -0.431 -0.114 -0.225 -3.508 0.361 RESID 65 (S): -0.854 0.020 -1.540 0.626 1.114 0.063 RESID 66 (T): -2.775 0.044 -0.376 0.341 0.066 0.302 RESID 67 (L): -1.023 0.303 0.140 -0.055 -0.174 0.326 RESID 68 (H): -0.384 -0.032 -1.001 -0.243 -1.126 0.244 RESID 69 (L): -1.450 -0.436 0.559 0.796 -0.808 -0.584 RESID 70 (V): 8.095 -0.216 0.136 0.782 -0.738 0.181 RESID 71 (L): 2.222 0.074 0.773 1.030 -1.124 -0.114 RESID 72 (R): 2.713 0.074 -1.155 -0.517 0.593 0.623 DATA CS_STAT_INFO N RMS: 2.590 ppm Count: 68 Average Difference: 0.698 +/- 2.513 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 74 Average Difference: -0.010 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.835 ppm Count: 71 Average Difference: -0.103 +/- 0.834 ppm DATA CS_STAT_INFO CA RMS: 0.748 ppm Count: 71 Average Difference: -0.000 +/- 0.753 ppm DATA CS_STAT_INFO CB RMS: 0.987 ppm Count: 67 Average Difference: -0.007 +/- 0.994 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 68 Average Difference: -0.005 +/- 0.459 ppm ############################################################################ For conformer 300: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.576 2.644 RESID 2 (Q): HA 5.249 5.249 5.131 0.118 RESID 2 (Q): C 175.920 175.920 175.318 0.602 RESID 2 (Q): CA 55.080 55.080 54.837 0.242 RESID 2 (Q): CB 30.760 30.760 30.219 0.541 RESID 2 (Q): H 8.900 8.900 8.268 0.632 RESID 3 (I): N 115.340 115.340 118.576 -3.236 RESID 3 (I): HA 4.213 4.213 4.581 -0.368 RESID 3 (I): C 172.450 172.450 173.461 -1.011 RESID 3 (I): CA 59.570 59.570 58.851 0.719 RESID 3 (I): CB 42.210 42.210 41.904 0.306 RESID 3 (I): H 8.320 8.320 8.839 -0.519 RESID 4 (F): N 118.110 118.110 118.491 -0.381 RESID 4 (F): HA 5.630 5.630 5.302 0.328 RESID 4 (F): C 175.320 175.320 174.975 0.345 RESID 4 (F): CA 55.210 55.210 56.080 -0.870 RESID 4 (F): CB 41.480 41.480 41.948 -0.468 RESID 4 (F): H 8.610 8.610 8.705 -0.095 RESID 5 (V): N 121.000 121.000 122.464 -1.464 RESID 5 (V): HA 4.725 4.725 4.875 -0.150 RESID 5 (V): C 174.870 174.870 174.743 0.127 RESID 5 (V): CA 60.620 60.620 60.913 -0.293 RESID 5 (V): CB 34.230 34.230 34.020 0.210 RESID 5 (V): H 9.300 9.300 9.387 -0.087 RESID 6 (K): N 127.520 127.520 126.044 1.476 RESID 6 (K): HA 5.367 5.367 5.442 -0.075 RESID 6 (K): C 177.140 177.140 176.403 0.737 RESID 6 (K): CA 54.520 54.520 54.086 0.434 RESID 6 (K): CB 35.050 35.050 35.919 -0.869 RESID 6 (K): H 8.820 8.820 9.298 -0.478 RESID 7 (T): N 115.400 115.400 115.348 0.052 RESID 7 (T): HA 4.970 4.970 4.571 0.399 RESID 7 (T): C 176.910 176.910 176.795 0.115 RESID 7 (T): CA 60.470 60.470 61.792 -1.322 RESID 7 (T): CB 70.630 70.630 70.386 0.244 RESID 7 (T): H 8.730 8.730 8.829 -0.099 RESID 8 (L): N 121.330 121.330 123.695 -2.365 RESID 8 (L): HA 4.310 4.310 4.384 -0.074 RESID 8 (L): C 178.800 178.800 177.343 1.457 RESID 8 (L): CA 57.580 57.580 57.351 0.229 RESID 8 (L): CB 41.970 41.970 42.290 -0.320 RESID 8 (L): H 9.100 9.100 8.539 0.561 RESID 9 (T): N 105.590 105.590 109.973 -4.383 RESID 9 (T): HA 4.428 4.428 4.399 0.029 RESID 9 (T): C 175.520 175.520 175.189 0.331 RESID 9 (T): CA 61.400 61.400 61.216 0.184 RESID 9 (T): CB 69.140 69.140 68.828 0.312 RESID 9 (T): H 7.630 7.630 7.672 -0.042 RESID 10 (G): N 108.890 108.890 111.477 -2.587 RESID 10 (G): C 174.070 174.070 173.149 0.921 RESID 10 (G): CA 45.460 45.460 45.429 0.031 RESID 10 (G): H 7.810 7.810 8.053 -0.243 RESID 11 (K): N 121.600 121.600 118.877 2.723 RESID 11 (K): HA 4.361 4.361 4.746 -0.385 RESID 11 (K): C 175.940 175.940 174.686 1.254 RESID 11 (K): CA 56.280 56.280 54.868 1.412 RESID 11 (K): CB 33.200 33.200 35.487 -2.287 RESID 11 (K): H 7.280 7.280 7.718 -0.438 RESID 12 (T): N 120.440 120.440 118.151 2.289 RESID 12 (T): HA 5.046 5.046 5.235 -0.189 RESID 12 (T): C 174.320 174.320 174.337 -0.017 RESID 12 (T): CA 62.390 62.390 61.254 1.136 RESID 12 (T): CB 69.910 69.910 70.187 -0.277 RESID 12 (T): H 8.650 8.650 8.344 0.306 RESID 13 (I): N 127.110 127.110 123.135 3.975 RESID 13 (I): HA 4.544 4.544 4.839 -0.295 RESID 13 (I): C 175.220 175.220 174.816 0.404 RESID 13 (I): CA 59.980 59.980 59.343 0.638 RESID 13 (I): CB 40.950 40.950 40.783 0.167 RESID 13 (I): H 9.450 9.450 9.155 0.295 RESID 14 (T): N 121.520 121.520 122.466 -0.946 RESID 14 (T): HA 4.964 4.964 4.932 0.032 RESID 14 (T): C 173.790 173.790 173.920 -0.130 RESID 14 (T): CA 61.940 61.940 62.111 -0.171 RESID 14 (T): CB 69.650 69.650 69.711 -0.061 RESID 14 (T): H 8.710 8.710 8.361 0.349 RESID 15 (L): N 124.800 124.800 128.645 -3.845 RESID 15 (L): HA 4.780 4.780 4.630 0.150 RESID 15 (L): C 174.670 174.670 174.725 -0.055 RESID 15 (L): CA 52.830 52.830 53.694 -0.864 RESID 15 (L): CB 47.070 47.070 46.432 0.638 RESID 15 (L): H 8.710 8.710 8.867 -0.157 RESID 16 (E): N 122.160 122.160 123.686 -1.526 RESID 16 (E): HA 4.917 4.917 5.338 -0.421 RESID 16 (E): C 175.860 175.860 175.758 0.102 RESID 16 (E): CA 54.820 54.820 54.037 0.783 RESID 16 (E): CB 29.450 29.450 29.992 -0.542 RESID 16 (E): H 8.140 8.140 8.558 -0.418 RESID 17 (V): N 117.210 117.210 119.490 -2.280 RESID 17 (V): HA 4.714 4.714 4.732 -0.018 RESID 17 (V): C 174.160 174.160 174.537 -0.377 RESID 17 (V): CA 58.430 58.430 59.298 -0.868 RESID 17 (V): CB 36.400 36.400 35.214 1.186 RESID 17 (V): H 8.900 8.900 8.542 0.358 RESID 18 (E): N 118.990 118.990 120.472 -1.482 RESID 18 (E): HA 5.079 5.079 4.769 0.310 RESID 18 (E): C 176.160 176.160 176.174 -0.014 RESID 18 (E): CA 52.720 52.720 52.800 -0.080 RESID 18 (E): CB 30.310 30.310 29.927 0.383 RESID 18 (E): H 8.640 8.640 8.098 0.542 RESID 19 (P): HA 4.141 4.141 4.299 -0.158 RESID 19 (P): C 175.310 175.310 177.248 -1.938 RESID 19 (P): CA 65.470 65.470 65.315 0.155 RESID 19 (P): CB 31.950 31.950 31.974 -0.024 RESID 20 (S): N 103.400 103.400 108.848 -5.448 RESID 20 (S): HA 4.370 4.370 4.253 0.117 RESID 20 (S): C 174.660 174.660 174.131 0.529 RESID 20 (S): CA 57.400 57.400 58.354 -0.954 RESID 20 (S): CB 63.370 63.370 62.456 0.914 RESID 20 (S): H 7.040 7.040 8.291 -1.251 RESID 21 (D): N 123.480 123.480 124.843 -1.363 RESID 21 (D): HA 4.695 4.695 4.708 -0.013 RESID 21 (D): C 176.360 176.360 176.025 0.335 RESID 21 (D): CA 55.700 55.700 54.991 0.709 RESID 21 (D): CB 40.800 40.800 41.322 -0.522 RESID 21 (D): H 8.030 8.030 7.696 0.334 RESID 22 (T): N 108.800 108.800 112.804 -4.004 RESID 22 (T): HA 4.920 4.920 4.876 0.044 RESID 22 (T): C 176.750 176.750 176.118 0.632 RESID 22 (T): CA 59.690 59.690 60.894 -1.204 RESID 22 (T): CB 71.200 71.200 70.776 0.424 RESID 22 (T): H 7.900 7.900 8.172 -0.272 RESID 23 (I): N 121.190 121.190 122.785 -1.595 RESID 23 (I): HA 3.657 3.657 3.773 -0.116 RESID 23 (I): C 179.040 179.040 177.780 1.260 RESID 23 (I): CA 62.260 62.260 62.338 -0.078 RESID 23 (I): CB 34.350 34.350 36.296 -1.946 RESID 23 (I): H 8.560 8.560 8.642 -0.082 RESID 24 (E): N 120.830 120.830 120.880 -0.050 RESID 24 (E): HA 3.917 3.917 3.893 0.024 RESID 24 (E): C 178.640 178.640 178.450 0.190 RESID 24 (E): CA 60.220 60.220 59.901 0.319 RESID 24 (E): CB 28.280 28.280 29.511 -1.231 RESID 24 (E): H 9.760 9.760 7.908 1.852 RESID 25 (N): N 120.570 120.570 117.848 2.722 RESID 25 (N): HA 4.525 4.525 4.549 -0.024 RESID 25 (N): C 178.380 178.380 177.905 0.475 RESID 25 (N): CA 56.060 56.060 56.110 -0.050 RESID 25 (N): CB 38.450 38.450 38.755 -0.305 RESID 25 (N): H 7.920 7.920 7.619 0.301 RESID 26 (V): N 121.710 121.710 120.542 1.168 RESID 26 (V): HA 3.397 3.397 3.551 -0.154 RESID 26 (V): C 177.950 177.950 177.911 0.039 RESID 26 (V): CA 67.660 67.660 67.026 0.634 RESID 26 (V): CB 30.840 30.840 31.422 -0.582 RESID 26 (V): H 8.070 8.070 8.138 -0.068 RESID 27 (K): N 118.860 118.860 119.697 -0.837 RESID 27 (K): HA 4.580 4.580 4.229 0.351 RESID 27 (K): C 180.550 180.550 179.075 1.475 RESID 27 (K): CA 59.250 59.250 59.412 -0.162 RESID 27 (K): CB 33.730 33.730 32.282 1.448 RESID 27 (K): H 8.560 8.560 7.815 0.745 RESID 28 (A): N 123.440 123.440 122.505 0.935 RESID 28 (A): HA 4.160 4.160 4.132 0.028 RESID 28 (A): C 180.300 180.300 179.283 1.017 RESID 28 (A): CA 55.370 55.370 55.023 0.347 RESID 28 (A): CB 17.710 17.710 18.379 -0.669 RESID 28 (A): H 8.060 8.060 8.034 0.026 RESID 29 (K): N 119.940 119.940 119.067 0.873 RESID 29 (K): HA 4.207 4.207 4.059 0.148 RESID 29 (K): C 180.320 180.320 179.298 1.022 RESID 29 (K): CA 59.650 59.650 59.419 0.231 RESID 29 (K): CB 33.290 33.290 32.387 0.903 RESID 29 (K): H 7.850 7.850 7.703 0.147 RESID 30 (I): N 121.080 121.080 120.462 0.618 RESID 30 (I): HA 3.507 3.507 3.678 -0.171 RESID 30 (I): C 178.310 178.310 177.131 1.179 RESID 30 (I): CA 66.150 66.150 65.349 0.801 RESID 30 (I): CB 36.800 36.800 37.712 -0.912 RESID 30 (I): H 8.280 8.280 7.767 0.513 RESID 31 (Q): N 123.490 123.490 121.378 2.112 RESID 31 (Q): HA 3.829 3.829 4.055 -0.226 RESID 31 (Q): C 178.890 178.890 178.350 0.540 RESID 31 (Q): CA 60.000 60.000 58.992 1.008 RESID 31 (Q): CB 27.720 27.720 28.534 -0.814 RESID 31 (Q): H 8.580 8.580 8.225 0.355 RESID 32 (D): N 119.360 119.360 119.801 -0.441 RESID 32 (D): HA 4.354 4.354 4.373 -0.019 RESID 32 (D): C 177.250 177.250 177.752 -0.502 RESID 32 (D): CA 57.190 57.190 56.987 0.203 RESID 32 (D): CB 40.580 40.580 40.929 -0.349 RESID 32 (D): H 8.010 8.010 8.514 -0.504 RESID 33 (K): N 115.130 115.130 119.271 -4.141 RESID 33 (K): HA 4.337 4.337 4.234 0.103 RESID 33 (K): C 177.870 177.870 178.225 -0.355 RESID 33 (K): CA 58.050 58.050 57.906 0.144 RESID 33 (K): CB 34.170 34.170 33.394 0.776 RESID 33 (K): H 7.430 7.430 7.516 -0.086 RESID 34 (E): N 113.870 113.870 114.064 -0.194 RESID 34 (E): HA 4.625 4.625 4.535 0.090 RESID 34 (E): C 177.840 177.840 176.683 1.157 RESID 34 (E): CA 55.170 55.170 55.754 -0.584 RESID 34 (E): CB 32.660 32.660 32.040 0.620 RESID 34 (E): H 8.740 8.740 8.319 0.421 RESID 35 (G): N 108.650 108.650 108.613 0.037 RESID 35 (G): C 173.960 173.960 174.587 -0.627 RESID 35 (G): CA 46.080 46.080 45.606 0.474 RESID 35 (G): H 8.530 8.530 8.067 0.463 RESID 36 (I): N 119.880 119.880 121.929 -2.049 RESID 36 (I): HA 4.445 4.445 4.339 0.106 RESID 36 (I): C 173.590 173.590 174.279 -0.689 RESID 36 (I): CA 57.750 57.750 58.461 -0.711 RESID 36 (I): CB 40.580 40.580 38.106 2.474 RESID 36 (I): H 6.150 6.150 7.740 -1.590 RESID 37 (P): HA 4.634 4.634 4.719 -0.085 RESID 37 (P): C 176.940 176.940 175.963 0.977 RESID 37 (P): CA 61.660 61.660 61.597 0.063 RESID 37 (P): CB 31.850 31.850 31.244 0.606 RESID 38 (P): HA 4.117 4.117 4.159 -0.042 RESID 38 (P): C 178.320 178.320 178.680 -0.360 RESID 38 (P): CA 66.260 66.260 65.907 0.353 RESID 38 (P): CB 32.890 32.890 31.858 1.032 RESID 39 (D): N 113.380 113.380 115.681 -2.301 RESID 39 (D): HA 4.430 4.430 4.356 0.074 RESID 39 (D): C 177.090 177.090 177.635 -0.545 RESID 39 (D): CA 55.640 55.640 56.861 -1.221 RESID 39 (D): CB 39.540 39.540 40.424 -0.884 RESID 39 (D): H 8.550 8.550 8.698 -0.148 RESID 40 (Q): N 116.780 116.780 115.504 1.276 RESID 40 (Q): HA 4.464 4.464 4.511 -0.047 RESID 40 (Q): C 175.380 175.380 175.352 0.028 RESID 40 (Q): CA 55.640 55.640 54.558 1.082 RESID 40 (Q): CB 30.140 30.140 29.175 0.965 RESID 40 (Q): H 7.820 7.820 8.183 -0.363 RESID 41 (Q): N 117.720 117.720 119.949 -2.229 RESID 41 (Q): HA 4.244 4.244 4.428 -0.184 RESID 41 (Q): C 176.300 176.300 175.067 1.233 RESID 41 (Q): CA 56.470 56.470 56.388 0.082 RESID 41 (Q): CB 31.650 31.650 29.628 2.022 RESID 41 (Q): H 7.480 7.480 7.371 0.109 RESID 42 (R): N 122.680 122.680 123.091 -0.411 RESID 42 (R): HA 4.500 4.500 4.688 -0.188 RESID 42 (R): C 174.050 174.050 174.715 -0.665 RESID 42 (R): CA 55.050 55.050 53.118 1.932 RESID 42 (R): CB 31.750 31.750 31.984 -0.234 RESID 42 (R): H 8.530 8.530 8.870 -0.340 RESID 43 (L): N 124.040 124.040 126.469 -2.429 RESID 43 (L): C 175.290 175.290 175.628 -0.338 RESID 43 (L): CA 52.980 52.980 54.176 -1.196 RESID 43 (L): CB 45.790 45.790 43.317 2.473 RESID 43 (L): H 8.820 8.820 8.861 -0.041 RESID 44 (I): N 121.920 121.920 122.813 -0.893 RESID 44 (I): HA 4.992 4.992 4.997 -0.005 RESID 44 (I): C 176.060 176.060 174.671 1.389 RESID 44 (I): CA 58.980 58.980 58.301 0.679 RESID 44 (I): CB 41.420 41.420 39.501 1.919 RESID 44 (I): H 9.030 9.030 8.879 0.151 RESID 45 (F): N 125.390 125.390 127.999 -2.609 RESID 45 (F): HA 5.045 5.045 4.935 0.110 RESID 45 (F): C 174.470 174.470 174.954 -0.484 RESID 45 (F): CA 57.020 57.020 55.837 1.183 RESID 45 (F): CB 43.760 43.760 41.854 1.906 RESID 45 (F): H 8.830 8.830 8.388 0.442 RESID 46 (A): N 132.200 132.200 129.482 2.718 RESID 46 (A): HA 3.690 3.690 3.673 0.017 RESID 46 (A): C 177.290 177.290 176.992 0.298 RESID 46 (A): CA 52.540 52.540 52.590 -0.050 RESID 46 (A): CB 16.570 16.570 16.444 0.126 RESID 46 (A): H 8.810 8.810 8.726 0.084 RESID 47 (G): N 102.340 102.340 103.373 -1.033 RESID 47 (G): C 173.810 173.810 174.519 -0.709 RESID 47 (G): CA 45.350 45.350 44.871 0.479 RESID 47 (G): H 8.130 8.130 8.170 -0.040 RESID 48 (K): N 121.570 121.570 120.061 1.509 RESID 48 (K): HA 4.622 4.622 4.515 0.107 RESID 48 (K): C 174.700 174.700 174.601 0.099 RESID 48 (K): CA 54.550 54.550 54.606 -0.056 RESID 48 (K): CB 34.530 34.530 34.970 -0.440 RESID 48 (K): H 7.980 7.980 7.999 -0.019 RESID 49 (Q): N 122.410 122.410 125.476 -3.066 RESID 49 (Q): HA 4.560 4.560 4.248 0.312 RESID 49 (Q): C 175.670 175.670 175.514 0.156 RESID 49 (Q): CA 55.740 55.740 56.141 -0.401 RESID 49 (Q): CB 29.000 29.000 29.173 -0.173 RESID 49 (Q): H 8.600 8.600 8.580 0.020 RESID 50 (L): N 125.520 125.520 129.084 -3.564 RESID 50 (L): HA 4.090 4.090 4.222 -0.132 RESID 50 (L): C 176.660 176.660 176.468 0.192 RESID 50 (L): CA 54.240 54.240 54.339 -0.099 RESID 50 (L): CB 41.570 41.570 42.115 -0.545 RESID 50 (L): H 8.530 8.530 8.208 0.322 RESID 51 (E): N 122.940 122.940 122.775 0.165 RESID 51 (E): HA 4.488 4.488 4.590 -0.102 RESID 51 (E): C 175.870 175.870 176.930 -1.060 RESID 51 (E): CA 55.960 55.960 55.083 0.877 RESID 51 (E): CB 31.570 31.570 31.414 0.156 RESID 51 (E): H 8.400 8.400 8.824 -0.424 RESID 52 (D): N 120.030 120.030 123.240 -3.210 RESID 52 (D): HA 4.359 4.359 4.399 -0.040 RESID 52 (D): C 177.330 177.330 177.455 -0.125 RESID 52 (D): CA 56.960 56.960 57.585 -0.625 RESID 52 (D): CB 40.850 40.850 40.900 -0.050 RESID 52 (D): H 8.160 8.160 8.837 -0.677 RESID 53 (G): N 106.660 106.660 104.615 2.045 RESID 53 (G): C 174.870 174.870 174.109 0.761 RESID 53 (G): CA 45.170 45.170 44.695 0.475 RESID 53 (G): H 9.390 9.390 8.598 0.792 RESID 54 (R): N 119.050 119.050 120.774 -1.724 RESID 54 (R): HA 4.695 4.695 4.709 -0.014 RESID 54 (R): C 175.350 175.350 174.688 0.662 RESID 54 (R): CA 54.390 54.390 54.463 -0.073 RESID 54 (R): CB 32.650 32.650 33.749 -1.099 RESID 54 (R): H 7.460 7.460 7.472 -0.012 RESID 55 (T): N 108.400 108.400 110.450 -2.050 RESID 55 (T): HA 5.240 5.240 5.059 0.181 RESID 55 (T): C 176.560 176.560 175.915 0.645 RESID 55 (T): CA 59.690 59.690 59.513 0.177 RESID 55 (T): CB 72.260 72.260 71.453 0.807 RESID 55 (T): H 8.730 8.730 8.834 -0.104 RESID 56 (L): N 117.920 117.920 120.955 -3.035 RESID 56 (L): HA 4.060 4.060 4.087 -0.027 RESID 56 (L): C 180.810 180.810 179.064 1.746 RESID 56 (L): CA 58.710 58.710 58.472 0.237 RESID 56 (L): CB 40.370 40.370 41.304 -0.934 RESID 56 (L): H 8.140 8.140 8.641 -0.501 RESID 57 (S): N 113.330 113.330 115.526 -2.196 RESID 57 (S): HA 4.370 4.370 4.056 0.314 RESID 57 (S): C 178.310 178.310 176.938 1.372 RESID 57 (S): CA 61.080 61.080 61.802 -0.722 RESID 57 (S): CB 62.530 62.530 62.166 0.364 RESID 57 (S): H 8.470 8.470 8.427 0.043 RESID 58 (D): N 124.190 124.190 123.413 0.777 RESID 58 (D): HA 4.296 4.296 4.276 0.021 RESID 58 (D): C 177.400 177.400 177.891 -0.491 RESID 58 (D): CA 57.180 57.180 56.797 0.383 RESID 58 (D): CB 40.100 40.100 40.249 -0.149 RESID 58 (D): H 7.930 7.930 7.651 0.279 RESID 59 (Y): N 115.510 115.510 115.407 0.103 RESID 59 (Y): HA 4.670 4.670 4.610 0.060 RESID 59 (Y): C 174.700 174.700 175.297 -0.597 RESID 59 (Y): CA 58.250 58.250 57.329 0.921 RESID 59 (Y): CB 40.070 40.070 38.240 1.830 RESID 59 (Y): H 7.250 7.250 7.453 -0.203 RESID 60 (N): N 115.900 115.900 118.049 -2.149 RESID 60 (N): HA 4.355 4.355 4.350 0.005 RESID 60 (N): C 174.340 174.340 174.400 -0.060 RESID 60 (N): CA 54.120 54.120 53.956 0.164 RESID 60 (N): CB 37.410 37.410 37.400 0.010 RESID 60 (N): H 8.150 8.150 8.256 -0.106 RESID 61 (I): N 118.600 118.600 120.249 -1.649 RESID 61 (I): HA 3.393 3.393 3.808 -0.415 RESID 61 (I): C 174.610 174.610 174.796 -0.186 RESID 61 (I): CA 62.420 62.420 61.933 0.487 RESID 61 (I): CB 36.740 36.740 37.907 -1.167 RESID 61 (I): H 7.250 7.250 8.021 -0.771 RESID 62 (Q): N 124.740 124.740 126.612 -1.872 RESID 62 (Q): HA 4.506 4.506 4.595 -0.089 RESID 62 (Q): C 175.970 175.970 175.355 0.615 RESID 62 (Q): CA 53.660 53.660 53.724 -0.064 RESID 62 (Q): CB 31.650 31.650 32.743 -1.093 RESID 62 (Q): H 7.610 7.610 7.923 -0.313 RESID 63 (K): N 120.300 120.300 121.706 -1.406 RESID 63 (K): HA 4.001 4.001 4.076 -0.075 RESID 63 (K): C 175.810 175.810 177.281 -1.471 RESID 63 (K): CA 57.790 57.790 58.062 -0.272 RESID 63 (K): CB 32.650 32.650 32.437 0.213 RESID 63 (K): H 8.490 8.490 8.724 -0.234 RESID 64 (E): N 113.950 113.950 122.701 -8.751 RESID 64 (E): HA 3.465 3.465 3.870 -0.405 RESID 64 (E): C 175.250 175.250 176.045 -0.795 RESID 64 (E): CA 57.890 57.890 57.688 0.202 RESID 64 (E): CB 25.900 25.900 28.461 -2.561 RESID 64 (E): H 9.280 9.280 8.931 0.349 RESID 65 (S): N 114.730 114.730 115.059 -0.329 RESID 65 (S): HA 4.640 4.640 4.520 0.120 RESID 65 (S): C 172.160 172.160 173.842 -1.682 RESID 65 (S): CA 60.890 60.890 60.677 0.213 RESID 65 (S): CB 64.910 64.910 63.958 0.952 RESID 65 (S): H 7.670 7.670 7.781 -0.111 RESID 66 (T): N 117.110 117.110 119.293 -2.183 RESID 66 (T): HA 5.270 5.270 5.322 -0.052 RESID 66 (T): C 173.950 173.950 173.662 0.288 RESID 66 (T): CA 62.340 62.340 61.726 0.614 RESID 66 (T): CB 70.080 70.080 70.216 -0.136 RESID 66 (T): H 8.730 8.730 8.353 0.377 RESID 67 (L): N 127.110 127.110 126.582 0.528 RESID 67 (L): HA 5.060 5.060 5.088 -0.028 RESID 67 (L): C 175.770 175.770 175.065 0.705 RESID 67 (L): CA 53.900 53.900 53.661 0.239 RESID 67 (L): CB 44.260 44.260 44.882 -0.622 RESID 67 (L): H 9.410 9.410 9.159 0.251 RESID 68 (H): N 118.380 118.380 122.725 -4.345 RESID 68 (H): HA 5.240 5.240 5.306 -0.066 RESID 68 (H): C 173.150 173.150 173.790 -0.640 RESID 68 (H): CA 55.000 55.000 54.320 0.680 RESID 68 (H): CB 30.530 30.530 32.161 -1.631 RESID 68 (H): H 9.230 9.230 9.192 0.038 RESID 69 (L): N 124.460 124.460 130.912 -6.452 RESID 69 (L): HA 5.190 5.190 4.956 0.234 RESID 69 (L): C 175.270 175.270 174.123 1.147 RESID 69 (L): CA 53.890 53.890 53.527 0.363 RESID 69 (L): CB 44.380 44.380 43.401 0.979 RESID 69 (L): H 8.340 8.340 8.562 -0.222 RESID 70 (V): N 126.940 126.940 126.726 0.214 RESID 70 (V): HA 4.350 4.350 4.390 -0.040 RESID 70 (V): C 174.000 174.000 174.712 -0.712 RESID 70 (V): CA 60.800 60.800 60.975 -0.175 RESID 70 (V): CB 34.910 34.910 34.634 0.276 RESID 70 (V): H 9.200 9.200 9.007 0.193 RESID 71 (L): N 123.130 123.130 124.121 -0.991 RESID 71 (L): HA 5.060 5.060 5.049 0.011 RESID 71 (L): C 177.830 177.830 178.056 -0.226 RESID 71 (L): CA 53.940 53.940 53.605 0.335 RESID 71 (L): CB 42.850 42.850 42.754 0.096 RESID 71 (L): H 8.120 8.120 8.423 -0.303 RESID 72 (R): N 123.490 123.490 123.693 -0.203 RESID 72 (R): HA 4.301 4.301 4.186 0.115 RESID 72 (R): C 175.350 175.350 175.745 -0.395 RESID 72 (R): CA 55.610 55.610 56.195 -0.585 RESID 72 (R): CB 31.350 31.350 28.803 2.546 RESID 72 (R): H 8.580 8.580 8.622 -0.042 N HA C CA CB H RESID 3 (I): -3.236 -0.368 -1.011 0.719 0.306 -0.519 RESID 4 (F): -0.381 0.328 0.345 -0.870 -0.468 -0.095 RESID 5 (V): -1.464 -0.150 0.127 -0.293 0.210 -0.087 RESID 6 (K): 1.476 -0.075 0.737 0.434 -0.869 -0.478 RESID 7 (T): 0.052 0.399 0.115 -1.322 0.244 -0.099 RESID 8 (L): -2.365 -0.074 1.457 0.229 -0.320 0.561 RESID 9 (T): -4.383 0.029 0.331 0.184 0.312 -0.042 RESID 10 (G): -2.587 ----- 0.921 0.031 ----- -0.243 RESID 11 (K): 2.723 -0.385 1.254 1.412 -2.287 -0.438 RESID 12 (T): 2.289 -0.189 -0.017 1.136 -0.277 0.306 RESID 13 (I): 3.975 -0.295 0.404 0.638 0.167 0.295 RESID 14 (T): -0.946 0.032 -0.130 -0.171 -0.061 0.349 RESID 15 (L): -3.845 0.150 -0.055 -0.864 0.638 -0.157 RESID 16 (E): -1.526 -0.421 0.102 0.783 -0.542 -0.418 RESID 17 (V): -2.280 -0.018 -0.377 -0.868 1.186 0.358 RESID 18 (E): -1.482 0.310 -0.014 -0.080 0.383 0.542 RESID 19 (P): ----- -0.158 -1.938 0.155 -0.024 ----- RESID 20 (S): -5.448 0.117 0.529 -0.954 0.914 -1.251 RESID 21 (D): -1.363 -0.013 0.335 0.709 -0.522 0.334 RESID 22 (T): -4.004 0.044 0.632 -1.204 0.424 -0.272 RESID 23 (I): -1.595 -0.116 1.260 -0.078 -1.946 -0.082 RESID 24 (E): -0.050 0.024 0.190 0.319 -1.231 1.852 RESID 25 (N): 2.722 -0.024 0.475 -0.050 -0.305 0.301 RESID 26 (V): 1.168 -0.154 0.039 0.634 -0.582 -0.068 RESID 27 (K): -0.837 0.351 1.475 -0.162 1.448 0.745 RESID 28 (A): 0.935 0.028 1.017 0.347 -0.669 0.026 RESID 29 (K): 0.873 0.148 1.022 0.231 0.903 0.147 RESID 30 (I): 0.618 -0.171 1.179 0.801 -0.912 0.513 RESID 31 (Q): 2.112 -0.226 0.540 1.008 -0.814 0.355 RESID 32 (D): -0.441 -0.019 -0.502 0.203 -0.349 -0.504 RESID 33 (K): -4.141 0.103 -0.355 0.144 0.776 -0.086 RESID 34 (E): -0.194 0.090 1.157 -0.584 0.620 0.421 RESID 35 (G): 0.037 ----- -0.627 0.474 ----- 0.463 RESID 36 (I): -2.049 0.106 -0.689 -0.711 2.474 -1.590 RESID 37 (P): ----- -0.085 0.977 0.063 0.606 ----- RESID 38 (P): ----- -0.042 -0.360 0.353 1.032 ----- RESID 39 (D): -2.301 0.074 -0.545 -1.221 -0.884 -0.148 RESID 40 (Q): 1.276 -0.047 0.028 1.082 0.965 -0.363 RESID 41 (Q): -2.229 -0.184 1.233 0.082 2.022 0.109 RESID 42 (R): -0.411 -0.188 -0.665 1.932 -0.234 -0.340 RESID 43 (L): -2.429 ----- -0.338 -1.196 2.473 -0.041 RESID 44 (I): -0.893 -0.005 1.389 0.679 1.919 0.151 RESID 45 (F): -2.609 0.110 -0.484 1.183 1.906 0.442 RESID 46 (A): 2.718 0.017 0.298 -0.050 0.126 0.084 RESID 47 (G): -1.033 ----- -0.709 0.479 ----- -0.040 RESID 48 (K): 1.509 0.107 0.099 -0.056 -0.440 -0.019 RESID 49 (Q): -3.066 0.312 0.156 -0.401 -0.173 0.020 RESID 50 (L): -3.564 -0.132 0.192 -0.099 -0.545 0.322 RESID 51 (E): 0.165 -0.102 -1.060 0.877 0.156 -0.424 RESID 52 (D): -3.210 -0.040 -0.125 -0.625 -0.050 -0.677 RESID 53 (G): 2.045 ----- 0.761 0.475 ----- 0.792 RESID 54 (R): -1.724 -0.014 0.662 -0.073 -1.099 -0.012 RESID 55 (T): -2.050 0.181 0.645 0.177 0.807 -0.104 RESID 56 (L): -3.035 -0.027 1.746 0.237 -0.934 -0.501 RESID 57 (S): -2.196 0.314 1.372 -0.722 0.364 0.043 RESID 58 (D): 0.777 0.021 -0.491 0.383 -0.149 0.279 RESID 59 (Y): 0.103 0.060 -0.597 0.921 1.830 -0.203 RESID 60 (N): -2.149 0.005 -0.060 0.164 0.010 -0.106 RESID 61 (I): -1.649 -0.415 -0.186 0.487 -1.167 -0.771 RESID 62 (Q): -1.872 -0.089 0.615 -0.064 -1.093 -0.313 RESID 63 (K): -1.406 -0.075 -1.471 -0.272 0.213 -0.234 RESID 64 (E): -8.751 -0.405 -0.795 0.202 -2.561 0.349 RESID 65 (S): -0.329 0.120 -1.682 0.213 0.952 -0.111 RESID 66 (T): -2.183 -0.052 0.288 0.614 -0.136 0.377 RESID 67 (L): 0.528 -0.028 0.705 0.239 -0.622 0.251 RESID 68 (H): -4.345 -0.066 -0.640 0.680 -1.631 0.038 RESID 69 (L): -6.452 0.234 1.147 0.363 0.979 -0.222 RESID 70 (V): 0.214 -0.040 -0.712 -0.175 0.276 0.193 RESID 71 (L): -0.991 0.011 -0.226 0.335 0.096 -0.303 RESID 72 (R): -0.203 0.115 -0.395 -0.585 2.546 -0.042 DATA CS_STAT_INFO N RMS: 2.560 ppm Count: 68 Average Difference: 1.099 +/- 2.330 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 74 Average Difference: -0.022 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.800 ppm Count: 71 Average Difference: -0.159 +/- 0.789 ppm DATA CS_STAT_INFO CA RMS: 0.659 ppm Count: 71 Average Difference: -0.131 +/- 0.650 ppm DATA CS_STAT_INFO CB RMS: 1.069 ppm Count: 67 Average Difference: -0.103 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 68 Average Difference: -0.004 +/- 0.479 ppm ############################################################################ For conformer 301: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.220 123.220 120.117 3.103 RESID 2 (Q): HA 5.249 5.249 5.120 0.129 RESID 2 (Q): C 175.920 175.920 175.744 0.176 RESID 2 (Q): CA 55.080 55.080 54.925 0.155 RESID 2 (Q): CB 30.760 30.760 29.868 0.892 RESID 2 (Q): H 8.900 8.900 8.383 0.517 RESID 3 (I): N 115.340 115.340 115.593 -0.253 RESID 3 (I): HA 4.213 4.213 4.190 0.023 RESID 3 (I): C 172.450 172.450 173.783 -1.333 RESID 3 (I): CA 59.570 59.570 58.982 0.588 RESID 3 (I): CB 42.210 42.210 41.291 0.919 RESID 3 (I): H 8.320 8.320 8.251 0.069 RESID 4 (F): N 118.110 118.110 120.342 -2.232 RESID 4 (F): HA 5.630 5.630 5.268 0.362 RESID 4 (F): C 175.320 175.320 175.626 -0.306 RESID 4 (F): CA 55.210 55.210 55.697 -0.487 RESID 4 (F): CB 41.480 41.480 40.732 0.748 RESID 4 (F): H 8.610 8.610 8.587 0.023 RESID 5 (V): N 121.000 121.000 118.826 2.174 RESID 5 (V): HA 4.725 4.725 5.127 -0.402 RESID 5 (V): C 174.870 174.870 174.646 0.224 RESID 5 (V): CA 60.620 60.620 60.982 -0.362 RESID 5 (V): CB 34.230 34.230 34.460 -0.230 RESID 5 (V): H 9.300 9.300 9.211 0.089 RESID 6 (K): N 127.520 127.520 127.756 -0.236 RESID 6 (K): HA 5.367 5.367 5.332 0.035 RESID 6 (K): C 177.140 177.140 176.425 0.715 RESID 6 (K): CA 54.520 54.520 54.012 0.508 RESID 6 (K): CB 35.050 35.050 35.802 -0.752 RESID 6 (K): H 8.820 8.820 9.210 -0.390 RESID 7 (T): N 115.400 115.400 118.917 -3.517 RESID 7 (T): HA 4.970 4.970 4.548 0.422 RESID 7 (T): C 176.910 176.910 176.306 0.604 RESID 7 (T): CA 60.470 60.470 61.157 -0.687 RESID 7 (T): CB 70.630 70.630 69.863 0.767 RESID 7 (T): H 8.730 8.730 8.874 -0.144 RESID 8 (L): N 121.330 121.330 124.922 -3.592 RESID 8 (L): HA 4.310 4.310 4.246 0.064 RESID 8 (L): C 178.800 178.800 177.997 0.803 RESID 8 (L): CA 57.580 57.580 58.108 -0.528 RESID 8 (L): CB 41.970 41.970 42.122 -0.152 RESID 8 (L): H 9.100 9.100 8.684 0.416 RESID 9 (T): N 105.590 105.590 108.010 -2.420 RESID 9 (T): HA 4.428 4.428 4.202 0.226 RESID 9 (T): C 175.520 175.520 175.171 0.349 RESID 9 (T): CA 61.400 61.400 63.062 -1.662 RESID 9 (T): CB 69.140 69.140 69.017 0.123 RESID 9 (T): H 7.630 7.630 8.113 -0.483 RESID 10 (G): N 108.890 108.890 110.173 -1.283 RESID 10 (G): C 174.070 174.070 173.311 0.759 RESID 10 (G): CA 45.460 45.460 44.609 0.851 RESID 10 (G): H 7.810 7.810 7.801 0.009 RESID 11 (K): N 121.600 121.600 120.605 0.995 RESID 11 (K): HA 4.361 4.361 4.697 -0.336 RESID 11 (K): C 175.940 175.940 174.766 1.174 RESID 11 (K): CA 56.280 56.280 54.447 1.833 RESID 11 (K): CB 33.200 33.200 35.426 -2.226 RESID 11 (K): H 7.280 7.280 8.103 -0.823 RESID 12 (T): N 120.440 120.440 122.617 -2.177 RESID 12 (T): HA 5.046 5.046 5.367 -0.321 RESID 12 (T): C 174.320 174.320 174.235 0.085 RESID 12 (T): CA 62.390 62.390 61.458 0.932 RESID 12 (T): CB 69.910 69.910 69.803 0.107 RESID 12 (T): H 8.650 8.650 8.444 0.206 RESID 13 (I): N 127.110 127.110 121.789 5.321 RESID 13 (I): HA 4.544 4.544 4.852 -0.308 RESID 13 (I): C 175.220 175.220 174.217 1.003 RESID 13 (I): CA 59.980 59.980 58.967 1.013 RESID 13 (I): CB 40.950 40.950 41.719 -0.769 RESID 13 (I): H 9.450 9.450 8.897 0.553 RESID 14 (T): N 121.520 121.520 118.287 3.233 RESID 14 (T): HA 4.964 4.964 5.159 -0.195 RESID 14 (T): C 173.790 173.790 173.592 0.198 RESID 14 (T): CA 61.940 61.940 61.727 0.213 RESID 14 (T): CB 69.650 69.650 70.395 -0.745 RESID 14 (T): H 8.710 8.710 8.330 0.380 RESID 15 (L): N 124.800 124.800 125.198 -0.398 RESID 15 (L): HA 4.780 4.780 4.749 0.031 RESID 15 (L): C 174.670 174.670 175.705 -1.035 RESID 15 (L): CA 52.830 52.830 53.715 -0.885 RESID 15 (L): CB 47.070 47.070 44.064 3.006 RESID 15 (L): H 8.710 8.710 8.678 0.032 RESID 16 (E): N 122.160 122.160 124.828 -2.668 RESID 16 (E): HA 4.917 4.917 4.676 0.241 RESID 16 (E): C 175.860 175.860 176.440 -0.580 RESID 16 (E): CA 54.820 54.820 56.611 -1.791 RESID 16 (E): CB 29.450 29.450 29.326 0.124 RESID 16 (E): H 8.140 8.140 8.788 -0.648 RESID 17 (V): N 117.210 117.210 118.930 -1.720 RESID 17 (V): HA 4.714 4.714 5.001 -0.287 RESID 17 (V): C 174.160 174.160 174.998 -0.838 RESID 17 (V): CA 58.430 58.430 58.402 0.028 RESID 17 (V): CB 36.400 36.400 35.873 0.527 RESID 17 (V): H 8.900 8.900 8.860 0.040 RESID 18 (E): N 118.990 118.990 120.027 -1.037 RESID 18 (E): HA 5.079 5.079 4.762 0.317 RESID 18 (E): C 176.160 176.160 174.878 1.282 RESID 18 (E): CA 52.720 52.720 52.596 0.124 RESID 18 (E): CB 30.310 30.310 30.669 -0.359 RESID 18 (E): H 8.640 8.640 8.173 0.467 RESID 19 (P): HA 4.141 4.141 4.069 0.072 RESID 19 (P): C 175.310 175.310 177.735 -2.425 RESID 19 (P): CA 65.470 65.470 66.054 -0.584 RESID 19 (P): CB 31.950 31.950 31.849 0.101 RESID 20 (S): N 103.400 103.400 109.060 -5.660 RESID 20 (S): HA 4.370 4.370 4.398 -0.028 RESID 20 (S): C 174.660 174.660 174.515 0.145 RESID 20 (S): CA 57.400 57.400 58.880 -1.480 RESID 20 (S): CB 63.370 63.370 62.736 0.634 RESID 20 (S): H 7.040 7.040 8.113 -1.073 RESID 21 (D): N 123.480 123.480 123.397 0.083 RESID 21 (D): HA 4.695 4.695 4.580 0.115 RESID 21 (D): C 176.360 176.360 175.929 0.431 RESID 21 (D): CA 55.700 55.700 55.345 0.355 RESID 21 (D): CB 40.800 40.800 41.448 -0.648 RESID 21 (D): H 8.030 8.030 7.959 0.071 RESID 22 (T): N 108.800 108.800 111.883 -3.083 RESID 22 (T): HA 4.920 4.920 4.910 0.010 RESID 22 (T): C 176.750 176.750 175.846 0.904 RESID 22 (T): CA 59.690 59.690 60.601 -0.911 RESID 22 (T): CB 71.200 71.200 71.107 0.093 RESID 22 (T): H 7.900 7.900 8.062 -0.162 RESID 23 (I): N 121.190 121.190 120.895 0.295 RESID 23 (I): HA 3.657 3.657 3.777 -0.120 RESID 23 (I): C 179.040 179.040 177.489 1.551 RESID 23 (I): CA 62.260 62.260 62.548 -0.288 RESID 23 (I): CB 34.350 34.350 36.449 -2.099 RESID 23 (I): H 8.560 8.560 8.383 0.177 RESID 24 (E): N 120.830 120.830 120.559 0.271 RESID 24 (E): HA 3.917 3.917 3.867 0.050 RESID 24 (E): C 178.640 178.640 178.709 -0.069 RESID 24 (E): CA 60.220 60.220 59.895 0.326 RESID 24 (E): CB 28.280 28.280 29.379 -1.099 RESID 24 (E): H 9.760 9.760 7.800 1.960 RESID 25 (N): N 120.570 120.570 116.924 3.646 RESID 25 (N): HA 4.525 4.525 4.548 -0.023 RESID 25 (N): C 178.380 178.380 177.718 0.662 RESID 25 (N): CA 56.060 56.060 55.463 0.597 RESID 25 (N): CB 38.450 38.450 38.835 -0.385 RESID 25 (N): H 7.920 7.920 7.609 0.311 RESID 26 (V): N 121.710 121.710 121.159 0.551 RESID 26 (V): HA 3.397 3.397 3.559 -0.162 RESID 26 (V): C 177.950 177.950 177.596 0.354 RESID 26 (V): CA 67.660 67.660 66.714 0.946 RESID 26 (V): CB 30.840 30.840 31.706 -0.866 RESID 26 (V): H 8.070 8.070 7.997 0.073 RESID 27 (K): N 118.860 118.860 119.623 -0.763 RESID 27 (K): HA 4.580 4.580 4.226 0.354 RESID 27 (K): C 180.550 180.550 179.156 1.394 RESID 27 (K): CA 59.250 59.250 59.466 -0.216 RESID 27 (K): CB 33.730 33.730 32.177 1.553 RESID 27 (K): H 8.560 8.560 7.939 0.621 RESID 28 (A): N 123.440 123.440 121.908 1.532 RESID 28 (A): HA 4.160 4.160 4.100 0.060 RESID 28 (A): C 180.300 180.300 179.448 0.852 RESID 28 (A): CA 55.370 55.370 55.060 0.310 RESID 28 (A): CB 17.710 17.710 18.126 -0.416 RESID 28 (A): H 8.060 8.060 7.719 0.341 RESID 29 (K): N 119.940 119.940 119.072 0.868 RESID 29 (K): HA 4.207 4.207 4.135 0.072 RESID 29 (K): C 180.320 180.320 178.984 1.336 RESID 29 (K): CA 59.650 59.650 59.036 0.614 RESID 29 (K): CB 33.290 33.290 32.661 0.629 RESID 29 (K): H 7.850 7.850 7.499 0.351 RESID 30 (I): N 121.080 121.080 120.700 0.380 RESID 30 (I): HA 3.507 3.507 3.553 -0.046 RESID 30 (I): C 178.310 178.310 177.598 0.712 RESID 30 (I): CA 66.150 66.150 65.597 0.553 RESID 30 (I): CB 36.800 36.800 37.644 -0.844 RESID 30 (I): H 8.280 8.280 8.342 -0.062 RESID 31 (Q): N 123.490 123.490 120.396 3.094 RESID 31 (Q): HA 3.829 3.829 4.076 -0.247 RESID 31 (Q): C 178.890 178.890 178.476 0.414 RESID 31 (Q): CA 60.000 60.000 59.102 0.898 RESID 31 (Q): CB 27.720 27.720 28.581 -0.861 RESID 31 (Q): H 8.580 8.580 8.304 0.276 RESID 32 (D): N 119.360 119.360 119.507 -0.147 RESID 32 (D): HA 4.354 4.354 4.388 -0.034 RESID 32 (D): C 177.250 177.250 178.226 -0.976 RESID 32 (D): CA 57.190 57.190 56.688 0.502 RESID 32 (D): CB 40.580 40.580 40.728 -0.148 RESID 32 (D): H 8.010 8.010 8.162 -0.152 RESID 33 (K): N 115.130 115.130 117.778 -2.648 RESID 33 (K): HA 4.337 4.337 4.277 0.060 RESID 33 (K): C 177.870 177.870 178.122 -0.252 RESID 33 (K): CA 58.050 58.050 58.115 -0.065 RESID 33 (K): CB 34.170 34.170 33.380 0.790 RESID 33 (K): H 7.430 7.430 7.528 -0.098 RESID 34 (E): N 113.870 113.870 114.649 -0.779 RESID 34 (E): HA 4.625 4.625 4.483 0.142 RESID 34 (E): C 177.840 177.840 177.243 0.597 RESID 34 (E): CA 55.170 55.170 55.632 -0.462 RESID 34 (E): CB 32.660 32.660 31.581 1.079 RESID 34 (E): H 8.740 8.740 8.132 0.608 RESID 35 (G): N 108.650 108.650 109.372 -0.722 RESID 35 (G): C 173.960 173.960 174.077 -0.117 RESID 35 (G): CA 46.080 46.080 46.076 0.004 RESID 35 (G): H 8.530 8.530 7.975 0.555 RESID 36 (I): N 119.880 119.880 121.698 -1.818 RESID 36 (I): HA 4.445 4.445 4.418 0.027 RESID 36 (I): C 173.590 173.590 174.277 -0.687 RESID 36 (I): CA 57.750 57.750 57.528 0.222 RESID 36 (I): CB 40.580 40.580 39.553 1.027 RESID 36 (I): H 6.150 6.150 7.620 -1.470 RESID 37 (P): HA 4.634 4.634 5.103 -0.469 RESID 37 (P): C 176.940 176.940 176.463 0.477 RESID 37 (P): CA 61.660 61.660 60.983 0.677 RESID 37 (P): CB 31.850 31.850 30.760 1.090 RESID 38 (P): HA 4.117 4.117 4.151 -0.034 RESID 38 (P): C 178.320 178.320 178.653 -0.333 RESID 38 (P): CA 66.260 66.260 65.970 0.290 RESID 38 (P): CB 32.890 32.890 31.503 1.387 RESID 39 (D): N 113.380 113.380 114.920 -1.540 RESID 39 (D): HA 4.430 4.430 4.395 0.035 RESID 39 (D): C 177.090 177.090 176.424 0.666 RESID 39 (D): CA 55.640 55.640 56.129 -0.489 RESID 39 (D): CB 39.540 39.540 40.187 -0.647 RESID 39 (D): H 8.550 8.550 8.703 -0.153 RESID 40 (Q): N 116.780 116.780 113.624 3.156 RESID 40 (Q): HA 4.464 4.464 4.583 -0.119 RESID 40 (Q): C 175.380 175.380 174.790 0.590 RESID 40 (Q): CA 55.640 55.640 54.580 1.060 RESID 40 (Q): CB 30.140 30.140 29.681 0.459 RESID 40 (Q): H 7.820 7.820 7.658 0.162 RESID 41 (Q): N 117.720 117.720 119.748 -2.028 RESID 41 (Q): HA 4.244 4.244 5.126 -0.882 RESID 41 (Q): C 176.300 176.300 174.814 1.486 RESID 41 (Q): CA 56.470 56.470 55.024 1.446 RESID 41 (Q): CB 31.650 31.650 31.983 -0.333 RESID 41 (Q): H 7.480 7.480 7.620 -0.140 RESID 42 (R): N 122.680 122.680 123.144 -0.464 RESID 42 (R): HA 4.500 4.500 4.659 -0.159 RESID 42 (R): C 174.050 174.050 173.563 0.487 RESID 42 (R): CA 55.050 55.050 55.162 -0.112 RESID 42 (R): CB 31.750 31.750 34.254 -2.504 RESID 42 (R): H 8.530 8.530 8.501 0.029 RESID 43 (L): N 124.040 124.040 127.827 -3.787 RESID 43 (L): C 175.290 175.290 175.082 0.208 RESID 43 (L): CA 52.980 52.980 53.767 -0.787 RESID 43 (L): CB 45.790 45.790 44.270 1.520 RESID 43 (L): H 8.820 8.820 8.908 -0.088 RESID 44 (I): N 121.920 121.920 123.243 -1.323 RESID 44 (I): HA 4.992 4.992 4.953 0.039 RESID 44 (I): C 176.060 176.060 174.586 1.474 RESID 44 (I): CA 58.980 58.980 58.372 0.608 RESID 44 (I): CB 41.420 41.420 38.470 2.950 RESID 44 (I): H 9.030 9.030 8.438 0.592 RESID 45 (F): N 125.390 125.390 128.213 -2.823 RESID 45 (F): HA 5.045 5.045 4.882 0.163 RESID 45 (F): C 174.470 174.470 174.489 -0.019 RESID 45 (F): CA 57.020 57.020 57.190 -0.170 RESID 45 (F): CB 43.760 43.760 42.540 1.220 RESID 45 (F): H 8.830 8.830 8.828 0.002 RESID 46 (A): N 132.200 132.200 129.597 2.603 RESID 46 (A): HA 3.690 3.690 3.695 -0.005 RESID 46 (A): C 177.290 177.290 177.753 -0.463 RESID 46 (A): CA 52.540 52.540 52.275 0.265 RESID 46 (A): CB 16.570 16.570 16.795 -0.225 RESID 46 (A): H 8.810 8.810 8.520 0.290 RESID 47 (G): N 102.340 102.340 104.363 -2.023 RESID 47 (G): C 173.810 173.810 173.873 -0.063 RESID 47 (G): CA 45.350 45.350 45.046 0.304 RESID 47 (G): H 8.130 8.130 8.465 -0.335 RESID 48 (K): N 121.570 121.570 119.022 2.548 RESID 48 (K): HA 4.622 4.622 4.499 0.123 RESID 48 (K): C 174.700 174.700 174.147 0.553 RESID 48 (K): CA 54.550 54.550 54.704 -0.154 RESID 48 (K): CB 34.530 34.530 35.007 -0.477 RESID 48 (K): H 7.980 7.980 7.600 0.380 RESID 49 (Q): N 122.410 122.410 124.249 -1.839 RESID 49 (Q): HA 4.560 4.560 4.717 -0.157 RESID 49 (Q): C 175.670 175.670 175.602 0.068 RESID 49 (Q): CA 55.740 55.740 56.023 -0.283 RESID 49 (Q): CB 29.000 29.000 29.910 -0.910 RESID 49 (Q): H 8.600 8.600 8.548 0.052 RESID 50 (L): N 125.520 125.520 127.986 -2.466 RESID 50 (L): HA 4.090 4.090 4.207 -0.117 RESID 50 (L): C 176.660 176.660 175.855 0.805 RESID 50 (L): CA 54.240 54.240 54.029 0.211 RESID 50 (L): CB 41.570 41.570 42.209 -0.639 RESID 50 (L): H 8.530 8.530 8.437 0.093 RESID 51 (E): N 122.940 122.940 122.944 -0.004 RESID 51 (E): HA 4.488 4.488 4.508 -0.020 RESID 51 (E): C 175.870 175.870 176.697 -0.827 RESID 51 (E): CA 55.960 55.960 54.909 1.051 RESID 51 (E): CB 31.570 31.570 32.009 -0.439 RESID 51 (E): H 8.400 8.400 8.267 0.133 RESID 52 (D): N 120.030 120.030 121.135 -1.105 RESID 52 (D): HA 4.359 4.359 4.532 -0.173 RESID 52 (D): C 177.330 177.330 177.497 -0.167 RESID 52 (D): CA 56.960 56.960 56.836 0.124 RESID 52 (D): CB 40.850 40.850 40.627 0.223 RESID 52 (D): H 8.160 8.160 8.901 -0.741 RESID 53 (G): N 106.660 106.660 106.548 0.112 RESID 53 (G): C 174.870 174.870 173.877 0.993 RESID 53 (G): CA 45.170 45.170 45.137 0.033 RESID 53 (G): H 9.390 9.390 8.665 0.725 RESID 54 (R): N 119.050 119.050 119.760 -0.710 RESID 54 (R): HA 4.695 4.695 4.699 -0.004 RESID 54 (R): C 175.350 175.350 175.206 0.144 RESID 54 (R): CA 54.390 54.390 53.556 0.834 RESID 54 (R): CB 32.650 32.650 33.720 -1.070 RESID 54 (R): H 7.460 7.460 7.252 0.208 RESID 55 (T): N 108.400 108.400 111.837 -3.437 RESID 55 (T): HA 5.240 5.240 4.919 0.321 RESID 55 (T): C 176.560 176.560 175.930 0.630 RESID 55 (T): CA 59.690 59.690 60.507 -0.817 RESID 55 (T): CB 72.260 72.260 71.123 1.137 RESID 55 (T): H 8.730 8.730 8.649 0.081 RESID 56 (L): N 117.920 117.920 121.176 -3.256 RESID 56 (L): HA 4.060 4.060 4.160 -0.100 RESID 56 (L): C 180.810 180.810 178.851 1.959 RESID 56 (L): CA 58.710 58.710 58.120 0.590 RESID 56 (L): CB 40.370 40.370 41.636 -1.266 RESID 56 (L): H 8.140 8.140 8.868 -0.728 RESID 57 (S): N 113.330 113.330 114.885 -1.555 RESID 57 (S): HA 4.370 4.370 4.131 0.239 RESID 57 (S): C 178.310 178.310 176.809 1.501 RESID 57 (S): CA 61.080 61.080 62.002 -0.922 RESID 57 (S): CB 62.530 62.530 62.894 -0.364 RESID 57 (S): H 8.470 8.470 8.102 0.368 RESID 58 (D): N 124.190 124.190 121.679 2.511 RESID 58 (D): HA 4.296 4.296 4.361 -0.065 RESID 58 (D): C 177.400 177.400 177.144 0.256 RESID 58 (D): CA 57.180 57.180 56.075 1.105 RESID 58 (D): CB 40.100 40.100 40.356 -0.257 RESID 58 (D): H 7.930 7.930 7.792 0.138 RESID 59 (Y): N 115.510 115.510 116.008 -0.498 RESID 59 (Y): HA 4.670 4.670 4.553 0.117 RESID 59 (Y): C 174.700 174.700 175.187 -0.487 RESID 59 (Y): CA 58.250 58.250 57.456 0.794 RESID 59 (Y): CB 40.070 40.070 38.240 1.830 RESID 59 (Y): H 7.250 7.250 7.210 0.040 RESID 60 (N): N 115.900 115.900 118.149 -2.249 RESID 60 (N): HA 4.355 4.355 4.319 0.036 RESID 60 (N): C 174.340 174.340 174.313 0.027 RESID 60 (N): CA 54.120 54.120 53.889 0.231 RESID 60 (N): CB 37.410 37.410 37.714 -0.304 RESID 60 (N): H 8.150 8.150 7.963 0.187 RESID 61 (I): N 118.600 118.600 120.305 -1.705 RESID 61 (I): HA 3.393 3.393 4.063 -0.670 RESID 61 (I): C 174.610 174.610 175.743 -1.133 RESID 61 (I): CA 62.420 62.420 59.801 2.619 RESID 61 (I): CB 36.740 36.740 36.584 0.157 RESID 61 (I): H 7.250 7.250 7.628 -0.378 RESID 62 (Q): N 124.740 124.740 126.298 -1.558 RESID 62 (Q): HA 4.506 4.506 4.552 -0.046 RESID 62 (Q): C 175.970 175.970 175.935 0.035 RESID 62 (Q): CA 53.660 53.660 54.541 -0.881 RESID 62 (Q): CB 31.650 31.650 30.448 1.202 RESID 62 (Q): H 7.610 7.610 8.381 -0.771 RESID 63 (K): N 120.300 120.300 121.333 -1.033 RESID 63 (K): HA 4.001 4.001 3.862 0.139 RESID 63 (K): C 175.810 175.810 176.816 -1.006 RESID 63 (K): CA 57.790 57.790 58.427 -0.637 RESID 63 (K): CB 32.650 32.650 32.540 0.110 RESID 63 (K): H 8.490 8.490 8.453 0.037 RESID 64 (E): N 113.950 113.950 120.391 -6.441 RESID 64 (E): HA 3.465 3.465 3.441 0.024 RESID 64 (E): C 175.250 175.250 175.997 -0.747 RESID 64 (E): CA 57.890 57.890 57.686 0.204 RESID 64 (E): CB 25.900 25.900 28.961 -3.061 RESID 64 (E): H 9.280 9.280 8.730 0.550 RESID 65 (S): N 114.730 114.730 114.421 0.309 RESID 65 (S): HA 4.640 4.640 4.417 0.223 RESID 65 (S): C 172.160 172.160 173.878 -1.718 RESID 65 (S): CA 60.890 60.890 60.391 0.499 RESID 65 (S): CB 64.910 64.910 63.897 1.013 RESID 65 (S): H 7.670 7.670 7.457 0.213 RESID 66 (T): N 117.110 117.110 118.376 -1.266 RESID 66 (T): HA 5.270 5.270 4.957 0.313 RESID 66 (T): C 173.950 173.950 173.986 -0.036 RESID 66 (T): CA 62.340 62.340 62.231 0.109 RESID 66 (T): CB 70.080 70.080 69.538 0.542 RESID 66 (T): H 8.730 8.730 8.529 0.201 RESID 67 (L): N 127.110 127.110 128.177 -1.067 RESID 67 (L): HA 5.060 5.060 4.487 0.573 RESID 67 (L): C 175.770 175.770 175.643 0.127 RESID 67 (L): CA 53.900 53.900 54.813 -0.913 RESID 67 (L): CB 44.260 44.260 42.742 1.518 RESID 67 (L): H 9.410 9.410 9.147 0.263 RESID 68 (H): N 118.380 118.380 124.445 -6.065 RESID 68 (H): HA 5.240 5.240 5.402 -0.162 RESID 68 (H): C 173.150 173.150 173.440 -0.290 RESID 68 (H): CA 55.000 55.000 54.373 0.627 RESID 68 (H): CB 30.530 30.530 32.434 -1.904 RESID 68 (H): H 9.230 9.230 8.369 0.861 RESID 69 (L): N 124.460 124.460 129.095 -4.635 RESID 69 (L): HA 5.190 5.190 5.373 -0.183 RESID 69 (L): C 175.270 175.270 174.370 0.900 RESID 69 (L): CA 53.890 53.890 53.142 0.748 RESID 69 (L): CB 44.380 44.380 45.781 -1.401 RESID 69 (L): H 8.340 8.340 8.100 0.240 RESID 70 (V): N 126.940 126.940 127.076 -0.136 RESID 70 (V): HA 4.350 4.350 4.362 -0.012 RESID 70 (V): C 174.000 174.000 174.484 -0.484 RESID 70 (V): CA 60.800 60.800 61.640 -0.840 RESID 70 (V): CB 34.910 34.910 33.321 1.589 RESID 70 (V): H 9.200 9.200 9.040 0.160 RESID 71 (L): N 123.130 123.130 125.960 -2.830 RESID 71 (L): HA 5.060 5.060 5.252 -0.192 RESID 71 (L): C 177.830 177.830 177.237 0.593 RESID 71 (L): CA 53.940 53.940 52.951 0.989 RESID 71 (L): CB 42.850 42.850 43.671 -0.821 RESID 71 (L): H 8.120 8.120 8.376 -0.256 RESID 72 (R): N 123.490 123.490 124.554 -1.064 RESID 72 (R): HA 4.301 4.301 4.259 0.042 RESID 72 (R): C 175.350 175.350 175.700 -0.350 RESID 72 (R): CA 55.610 55.610 55.825 -0.215 RESID 72 (R): CB 31.350 31.350 30.684 0.666 RESID 72 (R): H 8.580 8.580 8.247 0.333 N HA C CA CB H RESID 3 (I): -0.253 0.023 -1.333 0.588 0.919 0.069 RESID 4 (F): -2.232 0.362 -0.306 -0.487 0.748 0.023 RESID 5 (V): 2.174 -0.402 0.224 -0.362 -0.230 0.089 RESID 6 (K): -0.236 0.035 0.715 0.508 -0.752 -0.390 RESID 7 (T): -3.517 0.422 0.604 -0.687 0.767 -0.144 RESID 8 (L): -3.592 0.064 0.803 -0.528 -0.152 0.416 RESID 9 (T): -2.420 0.226 0.349 -1.662 0.123 -0.483 RESID 10 (G): -1.283 ----- 0.759 0.851 ----- 0.009 RESID 11 (K): 0.995 -0.336 1.174 1.833 -2.226 -0.823 RESID 12 (T): -2.177 -0.321 0.085 0.932 0.107 0.206 RESID 13 (I): 5.321 -0.308 1.003 1.013 -0.769 0.553 RESID 14 (T): 3.233 -0.195 0.198 0.213 -0.745 0.380 RESID 15 (L): -0.398 0.031 -1.035 -0.885 3.006 0.032 RESID 16 (E): -2.668 0.241 -0.580 -1.791 0.124 -0.648 RESID 17 (V): -1.720 -0.287 -0.838 0.028 0.527 0.040 RESID 18 (E): -1.037 0.317 1.282 0.124 -0.359 0.467 RESID 19 (P): ----- 0.072 -2.425 -0.584 0.101 ----- RESID 20 (S): -5.660 -0.028 0.145 -1.480 0.634 -1.073 RESID 21 (D): 0.083 0.115 0.431 0.355 -0.648 0.071 RESID 22 (T): -3.083 0.010 0.904 -0.911 0.093 -0.162 RESID 23 (I): 0.295 -0.120 1.551 -0.288 -2.099 0.177 RESID 24 (E): 0.271 0.050 -0.069 0.326 -1.099 1.960 RESID 25 (N): 3.646 -0.023 0.662 0.597 -0.385 0.311 RESID 26 (V): 0.551 -0.162 0.354 0.946 -0.866 0.073 RESID 27 (K): -0.763 0.354 1.394 -0.216 1.553 0.621 RESID 28 (A): 1.532 0.060 0.852 0.310 -0.416 0.341 RESID 29 (K): 0.868 0.072 1.336 0.614 0.629 0.351 RESID 30 (I): 0.380 -0.046 0.712 0.553 -0.844 -0.062 RESID 31 (Q): 3.094 -0.247 0.414 0.898 -0.861 0.276 RESID 32 (D): -0.147 -0.034 -0.976 0.502 -0.148 -0.152 RESID 33 (K): -2.648 0.060 -0.252 -0.065 0.790 -0.098 RESID 34 (E): -0.779 0.142 0.597 -0.462 1.079 0.608 RESID 35 (G): -0.722 ----- -0.117 0.004 ----- 0.555 RESID 36 (I): -1.818 0.027 -0.687 0.222 1.027 -1.470 RESID 37 (P): ----- -0.469 0.477 0.677 1.090 ----- RESID 38 (P): ----- -0.034 -0.333 0.290 1.387 ----- RESID 39 (D): -1.540 0.035 0.666 -0.489 -0.647 -0.153 RESID 40 (Q): 3.156 -0.119 0.590 1.060 0.459 0.162 RESID 41 (Q): -2.028 -0.882 1.486 1.446 -0.333 -0.140 RESID 42 (R): -0.464 -0.159 0.487 -0.112 -2.504 0.029 RESID 43 (L): -3.787 ----- 0.208 -0.787 1.520 -0.088 RESID 44 (I): -1.323 0.039 1.474 0.608 2.950 0.592 RESID 45 (F): -2.823 0.163 -0.019 -0.170 1.220 0.002 RESID 46 (A): 2.603 -0.005 -0.463 0.265 -0.225 0.290 RESID 47 (G): -2.023 ----- -0.063 0.304 ----- -0.335 RESID 48 (K): 2.548 0.123 0.553 -0.154 -0.477 0.380 RESID 49 (Q): -1.839 -0.157 0.068 -0.283 -0.910 0.052 RESID 50 (L): -2.466 -0.117 0.805 0.211 -0.639 0.093 RESID 51 (E): -0.004 -0.020 -0.827 1.051 -0.439 0.133 RESID 52 (D): -1.105 -0.173 -0.167 0.124 0.223 -0.741 RESID 53 (G): 0.112 ----- 0.993 0.033 ----- 0.725 RESID 54 (R): -0.710 -0.004 0.144 0.834 -1.070 0.208 RESID 55 (T): -3.437 0.321 0.630 -0.817 1.137 0.081 RESID 56 (L): -3.256 -0.100 1.959 0.590 -1.266 -0.728 RESID 57 (S): -1.555 0.239 1.501 -0.922 -0.364 0.368 RESID 58 (D): 2.511 -0.065 0.256 1.105 -0.257 0.138 RESID 59 (Y): -0.498 0.117 -0.487 0.794 1.830 0.040 RESID 60 (N): -2.249 0.036 0.027 0.231 -0.304 0.187 RESID 61 (I): -1.705 -0.670 -1.133 2.619 0.157 -0.378 RESID 62 (Q): -1.558 -0.046 0.035 -0.881 1.202 -0.771 RESID 63 (K): -1.033 0.139 -1.006 -0.637 0.110 0.037 RESID 64 (E): -6.441 0.024 -0.747 0.204 -3.061 0.550 RESID 65 (S): 0.309 0.223 -1.718 0.499 1.013 0.213 RESID 66 (T): -1.266 0.313 -0.036 0.109 0.542 0.201 RESID 67 (L): -1.067 0.573 0.127 -0.913 1.518 0.263 RESID 68 (H): -6.065 -0.162 -0.290 0.627 -1.904 0.861 RESID 69 (L): -4.635 -0.183 0.900 0.748 -1.401 0.240 RESID 70 (V): -0.136 -0.012 -0.484 -0.840 1.589 0.160 RESID 71 (L): -2.830 -0.192 0.593 0.989 -0.821 -0.256 RESID 72 (R): -1.064 0.042 -0.350 -0.215 0.666 0.333 DATA CS_STAT_INFO N RMS: 2.462 ppm Count: 68 Average Difference: 0.872 +/- 2.319 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 74 Average Difference: -0.020 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 71 Average Difference: -0.197 +/- 0.823 ppm DATA CS_STAT_INFO CA RMS: 0.791 ppm Count: 71 Average Difference: -0.132 +/- 0.785 ppm DATA CS_STAT_INFO CB RMS: 1.155 ppm Count: 67 Average Difference: -0.037 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 68 Average Difference: -0.079 +/- 0.486 ppm